ALA HB Chemical Shift Outliers

___________________________________________________
ALA HB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
27808
1.355
-.88
3.115
0.250


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16347
129
ALA
HB
2.11
1
15783
96
ALA
HB
2.116
.
5567
20
ALA
HB
2.12
1
7360
74
ALA
HB
2.122
1
4378
104
ALA
HB
2.13
1
4378
127
ALA
HB
2.14
1
11299
8
ALA
HB
2.14
1
18682
145
ALA
HB
2.152
.
7360
72
ALA
HB
2.17
1
665
15
ALA
HB
2.19
1
11298
12
ALA
HB
2.194
1
664
15
ALA
HB
2.2
1
667
21
ALA
HB
2.23
1
11299
13
ALA
HB
2.309
1
11298
49
ALA
HB
2.34
1
6147
75
ALA
HB
2.348
1
1205
71
ALA
HB
2.43
1
1182
65
ALA
HB
2.44
1
1181
65
ALA
HB
2.45
1
2006
70
ALA
HB
2.46
1
1102
70
ALA
HB
2.46
1
1101
65
ALA
HB
2.46
1
1184
70
ALA
HB
2.5
1
1183
70
ALA
HB
2.5
1
6728
92
ALA
HB
2.53
1
11298
44
ALA
HB
2.531
1
4060
130
ALA
HB
2.56
1
6056
11
ALA
HB
2.565
1
293
90
ALA
HB
2.63
1
18647
207
ALA
HB
2.6669
1
15555
38
ALA
HB
2.668
1
5489
3
ALA
HB
2.702
1
18249
67
ALA
HB
2.711
1
15010
66
ALA
HB
3.029
1
7059
102
ALA
HB
3.115
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
16382
42
ALA
HB
-.011
1
17157
36
ALA
HB
-.012
1
17502
23
ALA
HB
-.013
1
1663
69
ALA
HB
-.02
1
16691
95
ALA
HB
-.02
1
11428
47
ALA
HB
-.02
1
15280
33
ALA
HB
-.023
1
5836
36
ALA
HB
-.033
1
6354
33
ALA
HB
-.04
1
7306
55
ALA
HB
-.041
1
11027
11
ALA
HB
-.044
1
17089
11
ALA
HB
-.044
1
15419
61
ALA
HB
-.051
1
18966
59
ALA
HB
-.052
1
10316
46
ALA
HB
-.063
1
7305
55
ALA
HB
-.065
1
11043
63
ALA
HB
-.07
1
16622
63
ALA
HB
-.071
1
11026
63
ALA
HB
-.071
1
11156
56
ALA
HB
-.086
1
6475
16
ALA
HB
-.088
1
4925
61
ALA
HB
-.09
1
11027
48
ALA
HB
-.099
1
17089
48
ALA
HB
-.099
1
16630
86
ALA
HB
-.104
1
5798
74
ALA
HB
-.112
1
16362
86
ALA
HB
-.119
1
6047
97
ALA
HB
-.13
1
15927
87
ALA
HB
-.133
1
17736
68
ALA
HB
-.15
1
15341
17
ALA
HB
-.186
1
6055
97
ALA
HB
-.19
1
6709
64
ALA
HB
-.192
1
7256
34
ALA
HB
-.2
1
10025
93
ALA
HB
-.208
1
7310
64
ALA
HB
-.218
1
10194
56
ALA
HB
-.226
1
16372
111
ALA
HB
-.234
1
11228
59
ALA
HB
-.235
1
17824
70
ALA
HB
-.235
1
15511
37
ALA
HB
-.239
1
5628
83
ALA
HB
-.25
1
18422
68
ALA
HB
-.25
1
1920
1
ALA
HB
-.26
1
15702
143
ALA
HB
-.26
1
4081
75
ALA
HB
-.26
1
17076
73
ALA
HB
-.274
1
17074
73
ALA
HB
-.276
1
18135
75
ALA
HB
-.287
1
16263
72
ALA
HB
-.294
.
16380
45
ALA
HB
-.318
1
17831
19
ALA
HB
-.326
1
17476
81
ALA
HB
-.333
1
6439
38
ALA
HB
-.342
1
15280
64
ALA
HB
-.343
1
15020
137
ALA
HB
-.355
1
10284
58
ALA
HB
-.379
1
5807
57
ALA
HB
-.39
1
2024
11
ALA
HB
-.39
1
17105
93
ALA
HB
-.41
1
19215
6
ALA
HB
-.416
1
18237
6
ALA
HB
-.416
1
10293
58
ALA
HB
-.417
1
17830
19
ALA
HB
-.428
1
1921
1
ALA
HB
-.43
1
5165
32
ALA
HB
-.431
1
11217
56
ALA
HB
-.435
1
5942
28
ALA
HB
-.444
1
11107
32
ALA
HB
-.449
1
6640
22
ALA
HB
-.49
1
11213
68
ALA
HB
-.497
1
5497
59
ALA
HB
-.55
1
15627
14
ALA
HB
-.558
1
65
11
ALA
HB
-.56
1
10240
66
ALA
HB
-.57
1
11104
33
ALA
HB
-.576
1
11101
43
ALA
HB
-.603
1
5524
94
ALA
HB
-.73
1
6972
29
ALA
HB
-.76
1
11109
34
ALA
HB
-.797
1
6321
42
ALA
HB
-.83
1
11102
54
ALA
HB
-.88
1
15173
43
ALA
HB
.003
1
5393
48
ALA
HB
.007
1
6438
23
ALA
HB
.01
1
16305
98
ALA
HB
.01
1
5224
77
ALA
HB
.02
1
6884
25
ALA
HB
.02
1
133
87
ALA
HB
.02
1
6406
92
ALA
HB
.029
1
6371
135
ALA
HB
.03
1
6231
94
ALA
HB
.03
1
17005
77
ALA
HB
.037
1
4173
87
ALA
HB
.04
1
5628
108
ALA
HB
.04
1
5567
46
ALA
HB
.04
1
19001
140
ALA
HB
.052
9
15161
23
ALA
HB
.055
1
17124
46
ALA
HB
.056
1
4589
13
ALA
HB
.06
.
7256
73
ALA
HB
.06
1
11285
45
ALA
HB
.061
1
4045
74
ALA
HB
.07
1
11228
40
ALA
HB
.078
1
4022
142
ALA
HB
.08
1
5659
41
ALA
HB
.08
1
10108
23
ALA
HB
.08
1
6221
107
ALA
HB
.088
1
11084
116
ALA
HB
.088
1
10044
36
ALA
HB
.089
1
5709
95
ALA
HB
.09
1
4036
32
ALA
HB
.09
1
6644
154
ALA
HB
.09
1
17191
8
ALA
HB
.094
1
18474
96
ALA
HB
.096
1
18215
160
ALA
HB
.1
1
5364
66
ALA
HB
.1
1
11108
47
ALA
HB
.103
1
6709
33
ALA
HB
.107
1
18249
59
ALA
HB
.108
1
7285
5
ALA
HB
.11
1
16818
63
ALA
HB
.111
1
16848
63
ALA
HB
.111
1
16712
48
ALA
HB
.115
1
7119
91
ALA
HB
.115
1
16713
48
ALA
HB
.116
1
5038
126
ALA
HB
.12
1
6711
140
ALA
HB
.12
1
17968
63
ALA
HB
.12
1
18681
101
ALA
HB
.129
.
16691
22
ALA
HB
.13
1
18734
93
ALA
HB
.135
1
17582
85
ALA
HB
.139
1
7102
29
ALA
HB
.14
1
5038
122
ALA
HB
.14
1
18533
22
ALA
HB
.14
1
4925
30
ALA
HB
.141
1
5577
159
ALA
HB
.142
.
6762
39
ALA
HB
.144
.
6762
39
ALA
HB
.144
.
7189
18
ALA
HB
.147
1
7189
18
ALA
HB
.147
1
17576
85
ALA
HB
.148
1
6912
27
ALA
HB
.15
1
5078
69
ALA
HB
.15
1
6003
80
ALA
HB
.15
1
11155
12
ALA
HB
.151
1
17510
13
ALA
HB
.154
1
10047
28
ALA
HB
.159
1
4036
3
ALA
HB
.16
1
5761
6
ALA
HB
.16
1
5819
55
ALA
HB
.16
1
18411
109
ALA
HB
.163
1
11282
28
ALA
HB
.169
1
18673
57
ALA
HB
.17
1
5552
101
ALA
HB
.17
1
5000
97
ALA
HB
.17
1
17967
63
ALA
HB
.17
1
6221
97
ALA
HB
.17
1
18045
143
ALA
HB
.17
1
7055
51
ALA
HB
.171
1
17443
126
ALA
HB
.174
1
5047
42
ALA
HB
.177
1
18682
101
ALA
HB
.179
.
2476
120
ALA
HB
.18
1
11141
41
ALA
HB
.181
1
18290
94
ALA
HB
.183
1
11286
49
ALA
HB
.186
1
5308
29
ALA
HB
.186
1
15627
79
ALA
HB
.191
1
11285
11
ALA
HB
.192
1
16578
82
ALA
HB
.192
1
15595
128
ALA
HB
.193
1
18566
72
ALA
HB
.195
1
18425
25
ALA
HB
.195
1
15826
235
ALA
HB
.197
1
11142
40
ALA
HB
.198
1
16691
24
ALA
HB
.2
1
7151
31
ALA
HB
.2
1
6913
28
ALA
HB
.2
1
4886
150
ALA
HB
.2
1
18130
100
ALA
HB
.201
1
17629
9
ALA
HB
.202
1
19147
33
ALA
HB
.205
1
11143
42
ALA
HB
.208
1
3322
5
ALA
HB
.21
1
5391
37
ALA
HB
.21
.
6004
105
ALA
HB
.21
1
17443
122
ALA
HB
.211
1
6971
62
ALA
HB
.22
1
7094
27
ALA
HB
.229
1
5309
9
ALA
HB
.23
1
4463
13
ALA
HB
.23
1
11113
31
ALA
HB
.231
1
16009
137
ALA
HB
.234
1
18908
93
ALA
HB
.234
1
6406
91
ALA
HB
.236
1
10073
109
ALA
HB
.24
1
11143
45
ALA
HB
.246
1
5165
30
ALA
HB
.249
1
4101
32
ALA
HB
.25
1
7009
130
ALA
HB
.257
.
10045
36
ALA
HB
.259
1
16147
38
ALA
HB
.26
1
17110
58
ALA
HB
.26
1
5177
105
ALA
HB
.26
1
6047
111
ALA
HB
.26
1
15491
61
ALA
HB
.262
1
11085
40
ALA
HB
.265
1
6786
70
ALA
HB
.272
1
5165
100
ALA
HB
.272
1
10268
104
ALA
HB
.275
1
10149
42
ALA
HB
.276
1
16545
45
ALA
HB
.28
1
6518
99
ALA
HB
.28
1
18166
91
ALA
HB
.281
1
17268
34
ALA
HB
.282
1
10322
68
ALA
HB
.285
1
17299
33
ALA
HB
.288
1
6055
111
ALA
HB
.29
1
4902
20
ALA
HB
.29
1
6292
8
ALA
HB
.29
1
10257
10
ALA
HB
.291
1
15808
38
ALA
HB
.293
1
16491
98
ALA
HB
.297
1
15167
12
ALA
HB
.3
1
5792
13
ALA
HB
.3
1
15097
55
ALA
HB
.3
1
6079
35
ALA
HB
.3
1
18533
44
ALA
HB
.3
1
18046
55
ALA
HB
.3
1
5241
26
ALA
HB
.3
1
5222
36
ALA
HB
.3
1
17653
21
ALA
HB
.3
1
17481
51
ALA
HB
.302
1
6090
70
ALA
HB
.305
1
11126
40
ALA
HB
.306
1
17816
59
ALA
HB
.308
1
6971
27
ALA
HB
.31
1
10149
45
ALA
HB
.314
1
5312
77
ALA
HB
.32
1
15568
52
ALA
HB
.321
1
16912
69
ALA
HB
.323
1
5754
109
ALA
HB
.323
1
16160
66
ALA
HB
.324
2
17927
39
ALA
HB
.327
1
6055
118
ALA
HB
.33
1
11189
95
ALA
HB
.333
1
18200
53
ALA
HB
.334
1
5943
36
ALA
HB
.334
1
18499
11
ALA
HB
.336
1
17539
15
ALA
HB
.336
1
17540
11
ALA
HB
.336
1
15446
88
ALA
HB
.339
2
7227
58
ALA
HB
.34
1
16887
89
ALA
HB
.341
1
11423
89
ALA
HB
.342
1
5710
24
ALA
HB
.344
1
18081
45
ALA
HB
.345
1
17242
34
ALA
HB
.348
.
6711
136
ALA
HB
.35
1
15265
14
ALA
HB
.35
1
6125
191
ALA
HB
.35
1
62
29
ALA
HB
.35
1
4732
19
ALA
HB
.35
1
15327
82
ALA
HB
.35
1
17561
68
ALA
HB
.353
.
18415
112
ALA
HB
.355
1
15542
123
ALA
HB
.358
1
5237
37
ALA
HB
.359
1
7266
54
ALA
HB
.36
1
4446
26
ALA
HB
.36
.
4721
58
ALA
HB
.36
1
18447
89
ALA
HB
.364
1
11350
9
ALA
HB
.365
1
10320
50
ALA
HB
.369
1
6318
47
ALA
HB
.37
1
6047
118
ALA
HB
.37
1
15614
39
ALA
HB
.37
1
5151
27
ALA
HB
.37
1
17597
52
ALA
HB
.37
1
4158
37
ALA
HB
.37
1
17124
29
ALA
HB
.371
1
18445
89
ALA
HB
.372
1
7109
26
ALA
HB
.379
1
6760
85
ALA
HB
.38
1
5537
51
ALA
HB
.38
1
4782
32
ALA
HB
.38
1
4901
34
ALA
HB
.38
1
5225
4
ALA
HB
.38
1
15329
98
ALA
HB
.38
1
11126
43
ALA
HB
.383
1
6620
170
ALA
HB
.385
1
10278
30
ALA
HB
.385
1
18411
42
ALA
HB
.386
1
6807
162
ALA
HB
.386
1
6955
82
ALA
HB
.386
1
6280
26
ALA
HB
.388
1
7271
123
ALA
HB
.388
1
7058
46
ALA
HB
.389
1
10291
61
ALA
HB
.396
1
6318
64
ALA
HB
.4
1
18464
11
ALA
HB
.4
1
17389
22
ALA
HB
.401
1
18569
109
ALA
HB
.407
1
17029
90
ALA
HB
.407
1
7231
172
ALA
HB
.407
1
17074
21
ALA
HB
.408
1
16229
24
ALA
HB
.408
1
16229
34
ALA
HB
.408
1
18566
36
ALA
HB
.408
1
15055
48
ALA
HB
.41
1
5202
116
ALA
HB
.41
1
16030
37
ALA
HB
.41
1
16970
9
ALA
HB
.41
1
5524
91
ALA
HB
.41
1
15306
28
ALA
HB
.411
2
18539
35
ALA
HB
.413
1
10036
105
ALA
HB
.413
1
16958
26
ALA
HB
.414
1
17300
33
ALA
HB
.414
1
6573
9
ALA
HB
.416
.
10268
38
ALA
HB
.418
1
4348
35
ALA
HB
.42
1
4782
57
ALA
HB
.42
1
11229
41
ALA
HB
.421
1
17076
21
ALA
HB
.422
1
16992
180
ALA
HB
.422
1
18664
87
ALA
HB
.423
1
5754
11
ALA
HB
.425
1
4581
14
ALA
HB
.425
1
6976
27
ALA
HB
.428
1
16640
57
ALA
HB
.43
1
5807
62
ALA
HB
.43
1
247
15
ALA
HB
.43
1
5821
57
ALA
HB
.43
1
326
15
ALA
HB
.43
1
6560
40
ALA
HB
.43
.
5823
57
ALA
HB
.43
1
11335
61
ALA
HB
.431
1
15207
139
ALA
HB
.432
1
11321
44
ALA
HB
.433
1
18303
94
ALA
HB
.434
1
6913
99
ALA
HB
.434
1
16372
31
ALA
HB
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11231
61
ALA
HB
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1
11083
162
ALA
HB
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1
5132
41
ALA
HB
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15303
47
ALA
HB
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1
16216
7
ALA
HB
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1
15060
40
ALA
HB
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1
18375
41
ALA
HB
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1
4734
19
ALA
HB
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1
5524
36
ALA
HB
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1
17777
5
ALA
HB
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.
4972
73
ALA
HB
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1
17241
19
ALA
HB
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1
5334
120
ALA
HB
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1
16085
172
ALA
HB
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1
16406
98
ALA
HB
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1
16811
87
ALA
HB
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2
7107
78
ALA
HB
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1
18732
47
ALA
HB
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1
11424
92
ALA
HB
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1
6079
52
ALA
HB
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1
5661
85
ALA
HB
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1
16498
80
ALA
HB
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1
1205
94
ALA
HB
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1
18832
62
ALA
HB
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.
1120
49
ALA
HB
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1
18278
23
ALA
HB
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1
11507
13
ALA
HB
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1
16189
28
ALA
HB
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1
10108
73
ALA
HB
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1
6322
42
ALA
HB
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1
18531
26
ALA
HB
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1
5692
22
ALA
HB
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1
256
28
ALA
HB
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1
257
29
ALA
HB
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1
6120
142
ALA
HB
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1
15288
92
ALA
HB
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1
16440
181
ALA
HB
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1
15354
19
ALA
HB
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1
18849
43
ALA
HB
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1
18702
58
ALA
HB
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.
18710
31
ALA
HB
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.
6804
48
ALA
HB
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1
11487
87
ALA
HB
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1
6221
35
ALA
HB
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1
17312
90
ALA
HB
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1
15154
70
ALA
HB
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1
15419
49
ALA
HB
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1
17539
40
ALA
HB
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1
17540
36
ALA
HB
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1
18499
36
ALA
HB
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1
15577
78
ALA
HB
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1
6807
168
ALA
HB
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1
4325
107
ALA
HB
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4
7054
119
ALA
HB
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1
4086
101
ALA
HB
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1
4701
109
ALA
HB
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1
4325
49
ALA
HB
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4
6173
79
ALA
HB
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1
6724
117
ALA
HB
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.
6333
61
ALA
HB
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1
18489
52
ALA
HB
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1
5758
44
ALA
HB
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1
15679
82
ALA
HB
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1
4023
61
ALA
HB
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1
5235
69
ALA
HB
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1
4463
34
ALA
HB
.5
1
5617
7
ALA
HB
.5
1
18569
11
ALA
HB
.502
1
11289
32
ALA
HB
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1
17783
43
ALA
HB
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1
10081
49
ALA
HB
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1
11087
49
ALA
HB
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1
4766
13
ALA
HB
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.
4348
25
ALA
HB
.51
1
5267
64
ALA
HB
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1
6806
48
ALA
HB
.51
1
4156
41
ALA
HB
.51
1
18111
34
ALA
HB
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1
15028
20
ALA
HB
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1
15412
10
ALA
HB
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1
15028
26
ALA
HB
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1
18398
16
ALA
HB
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1
15020
141
ALA
HB
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1
7078
7
ALA
HB
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1
16085
164
ALA
HB
.519
1
17607
24
ALA
HB
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1
15939
21
ALA
HB
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1
5524
72
ALA
HB
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1
5397
48
ALA
HB
.52
1
6102
45
ALA
HB
.52
1
16682
96
ALA
HB
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1
2575
26
ALA
HB
.52
1
1153
81
ALA
HB
.52
1
16578
52
ALA
HB
.524
1
18678
29
ALA
HB
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1
5940
72
ALA
HB
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1
6573
16
ALA
HB
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.
18196
20
ALA
HB
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1
15795
74
ALA
HB
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1
16114
55
ALA
HB
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.
4920
25
ALA
HB
.53
1
4782
41
ALA
HB
.53
1
19178
47
ALA
HB
.53
1
6231
26
ALA
HB
.53
1
15808
41
ALA
HB
.53
1
18917
32
ALA
HB
.531
1
16444
26
ALA
HB
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1
10330
30
ALA
HB
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1
11246
80
ALA
HB
.534
1
6460
17
ALA
HB
.535
1
16018
76
ALA
HB
.536
1
18471
93
ALA
HB
.537
1
16882
26
ALA
HB
.537
1
11230
36
ALA
HB
.537
1
6138
61
ALA
HB
.538
1
6310
99
ALA
HB
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.
11164
55
ALA
HB
.539
1
11110
24
ALA
HB
.539
1
6971
64
ALA
HB
.54
1
5295
31
ALA
HB
.54
.
6986
6
ALA
HB
.54
1
4740
47
ALA
HB
.54
1
15816
50
ALA
HB
.54
1
17250
268
ALA
HB
.541
1
11425
53
ALA
HB
.541
1
18917
53
ALA
HB
.542
1
6988
32
ALA
HB
.542
1
18573
27
ALA
HB
.545
1
15412
5
ALA
HB
.547
1
15895
35
ALA
HB
.549
.
15894
35
ALA
HB
.549
.
6711
56
ALA
HB
.55
1
5225
5
ALA
HB
.55
1
17512
13
ALA
HB
.55
.
6003
99
ALA
HB
.55
1
16084
13
ALA
HB
.55
1
5049
78
ALA
HB
.55
1
6611
88
ALA
HB
.55
1
6338
54
ALA
HB
.553
1
16958
117
ALA
HB
.558
1
19000
49
ALA
HB
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1
11145
45
ALA
HB
.559
1
17451
39
ALA
HB
.56
1
6282
11
ALA
HB
.56
1
5807
100
ALA
HB
.56
1
6075
20
ALA
HB
.56
1
10268
94
ALA
HB
.561
1
18492
40
ALA
HB
.561
1
6705
100
ALA
HB
.562
.
6936
82
ALA
HB
.563
1
10090
123
ALA
HB
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1
16670
70
ALA
HB
.563
1
5242
26
ALA
HB
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1
5680
51
ALA
HB
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1
10334
39
ALA
HB
.564
1
18166
130
ALA
HB
.565
1
6864
73
ALA
HB
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1
15092
141
ALA
HB
.566
1
6760
93
ALA
HB
.57
1
17160
103
ALA
HB
.57
1
2384
5
ALA
HB
.57
1
15922
99
ALA
HB
.571
.
15334
88
ALA
HB
.571
1
16648
28
ALA
HB
.572
1
6807
264
ALA
HB
.574
1
7108
26
ALA
HB
.575
1
16039
47
ALA
HB
.577
.
5686
156
ALA
HB
.5776
1
6807
51
ALA
HB
.579
1
5393
24
ALA
HB
.579
1
16629
13
ALA
HB
.58
.
16093
67
ALA
HB
.58
1
10114
70
ALA
HB
.58
1
4264
73
ALA
HB
.58
1
18044
192
ALA
HB
.58
1
4321
80
ALA
HB
.58
1
6531
84
ALA
HB
.581
.
6003
136
ALA
HB
.582
1
5334
52
ALA
HB
.583
1
17085
92
ALA
HB
.584
1
18539
137
ALA
HB
.587
1
11292
26
ALA
HB
.588
1
16379
118
ALA
HB
.589
1
6371
89
ALA
HB
.59
1
5397
48
ALA
HB
.59
1
6612
43
ALA
HB
.59
.
7159
107
ALA
HB
.59
.
5799
194
ALA
HB
.59
1
6805
48
ALA
HB
.59
1
16629
112
ALA
HB
.59
.
5069
108
ALA
HB
.59
1
11075
19
ALA
HB
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1
10141
46
ALA
HB
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1
17685
49
ALA
HB
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1
11507
112
ALA
HB
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1
10325
40
ALA
HB
.595
1
6913
14
ALA
HB
.596
1
17526
56
ALA
HB
.597
1
17849
102
ALA
HB
.598
.
18419
53
ALA
HB
.598
1
16494
58
ALA
HB
.6
1
16030
72
ALA
HB
.6
1
6806
48
ALA
HB
.6
1
17127
70
ALA
HB
.6
1
6875
65
ALA
HB
.6
1
6008
29
ALA
HB
.6
1
6479
43
ALA
HB
.604
1
18733
18
ALA
HB
.605
1
15989
98
ALA
HB
.605
1