ALA HB Chemical Shift Outliers

___________________________________________________
ALA HB Chemical Shift Statistics
Chemical shifts
observed
Average
chemical shift
Minimum
chemical shift
Maximum
chemical shift
Standard
deviation
53859
1.351
-14.04
5.48
0.279


Low-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
11298
12
ALA
HB
2.194
1
664
15
ALA
HB
2.2
1
16443
23
ALA
HB
2.229
1
667
21
ALA
HB
2.23
1
16859
15
ALA
HB
2.231
1
274
15
ALA
HB
2.24
1
77
5
ALA
HB
2.25
1
6230
142
ALA
HB
2.25
1
6230
142
ALA
HB
2.25
1
27434
215
ALA
HB
2.3
1
11299
13
ALA
HB
2.309
1
18919
72
ALA
HB
2.337
.
11298
49
ALA
HB
2.34
1
6147
75
ALA
HB
2.348
1
5172
22
ALA
HB
2.38
1
6685
127
ALA
HB
2.385
1
4062
72
ALA
HB
2.4
1
77
3
ALA
HB
2.4
1
40
71
ALA
HB
2.41
1
7125
70
ALA
HB
2.415
1
1205
71
ALA
HB
2.43
1
7125
65
ALA
HB
2.431
1
1182
65
ALA
HB
2.44
1
2868
65
ALA
HB
2.44
1
25
65
ALA
HB
2.44
1
1207
65
ALA
HB
2.45
1
1181
65
ALA
HB
2.45
1
5745
71
ALA
HB
2.45
1
6131
65
ALA
HB
2.458
1
1102
70
ALA
HB
2.46
1
2006
70
ALA
HB
2.46
1
1101
65
ALA
HB
2.46
1
25188
28
ALA
HB
2.47
1
3442
65
ALA
HB
2.49
1
1183
70
ALA
HB
2.5
1
1184
70
ALA
HB
2.5
1
30469
19
ALA
HB
2.502
.
6921
71
ALA
HB
2.505
1
4602
67
ALA
HB
2.51
1
6728
92
ALA
HB
2.53
1
11298
44
ALA
HB
2.531
1
1204
71
ALA
HB
2.54
1
4181
41
ALA
HB
2.541
.
1203
71
ALA
HB
2.55
1
4060
130
ALA
HB
2.56
1
6056
11
ALA
HB
2.565
1
25477
1
ALA
HB
2.576
1
27869
25
ALA
HB
2.611
1
293
90
ALA
HB
2.63
1
30133
33
ALA
HB
2.643
9
18647
207
ALA
HB
2.6669
1
15555
38
ALA
HB
2.668
1
4744
1
ALA
HB
2.678
.
5489
3
ALA
HB
2.702
1
18249
67
ALA
HB
2.711
1
4744
19
ALA
HB
2.732
.
5279
19
ALA
HB
2.822
.
25161
24
ALA
HB
2.9446
2
25477
19
ALA
HB
3.019
1
15010
66
ALA
HB
3.029
1
26048
90
ALA
HB
3.045
1
7059
102
ALA
HB
3.115
1
25161
24
ALA
HB
3.2118
2
25162
7
ALA
HB
3.3376
1
314
18
ALA
HB
3.7
1
1403
2
ALA
HB
4
1
25093
24
ALA
HB
4.14
1
19854
183
ALA
HB
4.163
1
25446
86
ALA
HB
4.293
.
25477
8
ALA
HB
4.325
1
5343
11
ALA
HB
4.59
1
5343
14
ALA
HB
5.48
1


High-field Shifts > Three Sigma from the Average Chemical Shift
Accession
number
Residue
number
Residue
type
Atom
name
Chemical
shift
Ambiguity
code
30345
66
ALA
HB
-.003
.
16382
42
ALA
HB
-.011
1
17157
36
ALA
HB
-.012
1
17502
23
ALA
HB
-.013
1
16909
10
ALA
HB
-.015
1
11428
47
ALA
HB
-.02
1
1663
69
ALA
HB
-.02
1
16691
95
ALA
HB
-.02
1
15280
33
ALA
HB
-.023
1
17022
72
ALA
HB
-.024
1
30345
66
ALA
HB
-.026
.
18165
36
ALA
HB
-.027
1
5836
36
ALA
HB
-.033
1
26844
33
ALA
HB
-.033
1
25675
75
ALA
HB
-.039
1
16388
84
ALA
HB
-.039
1
6354
33
ALA
HB
-.04
1
1379
56
ALA
HB
-.04
1
7306
55
ALA
HB
-.041
1
27830
43
ALA
HB
-.042
1
17089
11
ALA
HB
-.044
1
6385
61
ALA
HB
-.044
1
11027
11
ALA
HB
-.044
1
18989
137
ALA
HB
-.05
1
6053
61
ALA
HB
-.05
1
6230
70
ALA
HB
-.05
1
15419
61
ALA
HB
-.051
1
15581
128
ALA
HB
-.052
1
18966
59
ALA
HB
-.052
1
34081
75
ALA
HB
-.057
1
27498
85
ALA
HB
-.06
.
6385
61
ALA
HB
-.062
1
10316
46
ALA
HB
-.063
1
7305
55
ALA
HB
-.065
1
15013
40
ALA
HB
-.068
.
6230
70
ALA
HB
-.07
1
11043
63
ALA
HB
-.07
1
11026
63
ALA
HB
-.071
1
16622
63
ALA
HB
-.071
1
19681
105
ALA
HB
-.072
1
19213
127
ALA
HB
-.075
1
18235
105
ALA
HB
-.08
1
30186
61
ALA
HB
-.083
1
11156
56
ALA
HB
-.086
1
6475
16
ALA
HB
-.088
1
17670
110
ALA
HB
-.089
1
18547
80
ALA
HB
-.09
1
4954
43
ALA
HB
-.09
1
4925
61
ALA
HB
-.09
1
4143
19
ALA
HB
-.097
1
17089
48
ALA
HB
-.099
1
11027
48
ALA
HB
-.099
1
4313
172
ALA
HB
-.1
1
19356
60
ALA
HB
-.102
1
19214
127
ALA
HB
-.103
1
16630
86
ALA
HB
-.104
1
17754
25
ALA
HB
-.11
1
5798
74
ALA
HB
-.112
1
10026
111
ALA
HB
-.116
1
25342
92
ALA
HB
-.117
1
11351
28
ALA
HB
-.118
1
16362
86
ALA
HB
-.119
1
7150
57
ALA
HB
-.12
1
291
71
ALA
HB
-.12
1
19053
72
ALA
HB
-.12
1
25883
63
ALA
HB
-.121
1
6047
97
ALA
HB
-.13
1
15927
87
ALA
HB
-.133
1
15482
30
ALA
HB
-.145
1
17736
68
ALA
HB
-.15
1
25969
56
ALA
HB
-.154
.
15423
72
ALA
HB
-.16
1
18919
59
ALA
HB
-.168
.
5333
4
ALA
HB
-.17
1
11193
57
ALA
HB
-.17
1
15341
17
ALA
HB
-.186
1
17077
73
ALA
HB
-.19
1
6055
97
ALA
HB
-.19
1
6709
64
ALA
HB
-.192
1
17266
28
ALA
HB
-.194
1
19045
98
ALA
HB
-.199
1
7256
34
ALA
HB
-.2
1
25829
63
ALA
HB
-.2
1
10025
93
ALA
HB
-.208
1
16909
5
ALA
HB
-.215
1
25833
67
ALA
HB
-.216
1
7310
64
ALA
HB
-.218
1
30322
55
ALA
HB
-.221
1
18165
31
ALA
HB
-.223
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
4081
75
ALA
HB
-.26
1
15702
143
ALA
HB
-.26
1
1920
1
ALA
HB
-.26
1
5263
47
ALA
HB
-.27
1
26717
92
ALA
HB
-.27
1
17076
73
ALA
HB
-.274
1
17074
73
ALA
HB
-.276
1
18135
75
ALA
HB
-.287
1
25243
70
ALA
HB
-.292
.
16263
72
ALA
HB
-.294
.
5239
4
ALA
HB
-.3
1
4478
70
ALA
HB
-.31
1
6308
30
ALA
HB
-.314
.
16380
45
ALA
HB
-.318
1
17831
19
ALA
HB
-.326
1
25944
41
ALA
HB
-.328
.
17476
81
ALA
HB
-.333
1
25512
21
ALA
HB
-.337
1
6439
38
ALA
HB
-.342
1
15280
64
ALA
HB
-.343
1
18351
60
ALA
HB
-.345
1
15020
137
ALA
HB
-.355
1
34022
5
ALA
HB
-.361
.
26552
30
ALA
HB
-.361
.
10063
61
ALA
HB
-.378
1
6685
213
ALA
HB
-.378
1
10284
58
ALA
HB
-.379
1
7000
26
ALA
HB
-.38
1
5388
67
ALA
HB
-.38
1
2024
11
ALA
HB
-.39
1
5807
57
ALA
HB
-.39
1
18662
54
ALA
HB
-.4
1
6506
11
ALA
HB
-.401
1
25567
110
ALA
HB
-.406
.
17105
93
ALA
HB
-.41
1
16677
75
ALA
HB
-.412
1
19215
6
ALA
HB
-.416
1
18237
6
ALA
HB
-.416
1
10293
58
ALA
HB
-.417
1
34131
57
ALA
HB
-.427
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
25342
110
ALA
HB
-.439
1
6634
62
ALA
HB
-.44
1
5554
120
ALA
HB
-.44
1
5942
28
ALA
HB
-.444
1
11107
32
ALA
HB
-.449
1
15504
47
ALA
HB
-.46
1
5625
62
ALA
HB
-.47
1
5269
69
ALA
HB
-.48
1
6640
22
ALA
HB
-.49
1
11213
68
ALA
HB
-.497
1
25026
48
ALA
HB
-.534
1
25770
130
ALA
HB
-.542
1
11561
34
ALA
HB
-.545
1
11100
44
ALA
HB
-.547
1
5497
59
ALA
HB
-.55
1
15627
14
ALA
HB
-.558
1
1439
43
ALA
HB
-.56
1
65
11
ALA
HB
-.56
1
5333
68
ALA
HB
-.56
1
7083
41
ALA
HB
-.562
1
27869
59
ALA
HB
-.569
1
10240
66
ALA
HB
-.57
1
11104
33
ALA
HB
-.576
1
5279
48
ALA
HB
-.596
.
11101
43
ALA
HB
-.603
1
4452
68
ALA
HB
-.617
1
4313
60
ALA
HB
-.71
1
4302
30
ALA
HB
-.71
1
5524
94
ALA
HB
-.73
1
11562
34
ALA
HB
-.734
1
11114
21
ALA
HB
-.747
1
4302
17
ALA
HB
-.75
1
11114
34
ALA
HB
-.759
1
6972
34
ALA
HB
-.76
1
6966
92
ALA
HB
-.78
1
11116
34
ALA
HB
-.79
1
11109
34
ALA
HB
-.797
1
16306
68
ALA
HB
-.81
1
6967
92
ALA
HB
-.81
1
6321
42
ALA
HB
-.83
1
4208
22
ALA
HB
-.83
1
27632
117
ALA
HB
-.856
.
11102
54
ALA
HB
-.88
1
5304
25
ALA
HB
-1.39
1
15765
6
ALA
HB
-1.578
1
5597
24
ALA
HB
-1.64
1
15375
44
ALA
HB
-14.04
1
16849
44
ALA
HB
-14.04
1
5279
44
ALA
HB
-2.291
.
25477
46
ALA
HB
-3.38
1
30423
91
ALA
HB
.001
1
15173
43
ALA
HB
.003
1
5393
48
ALA
HB
.007
1
25461
37
ALA
HB
.008
1
16860
27
ALA
HB
.01
1
4602
54
ALA
HB
.01
1
4478
56
ALA
HB
.01
1
6546
102
ALA
HB
.01
1
16305
98
ALA
HB
.01
1
6438
23
ALA
HB
.01
1
25439
14
ALA
HB
.014
1
133
87
ALA
HB
.02
1
915
146
ALA
HB
.02
1
5224
77
ALA
HB
.02
1
5809
65
ALA
HB
.02
1
6884
25
ALA
HB
.02
1
26983
115
ALA
HB
.022
1
18180
155
ALA
HB
.024
1
30295
98
ALA
HB
.0254
1
18853
154
ALA
HB
.027
1
6406
92
ALA
HB
.029
1
6231
94
ALA
HB
.03
1
6371
135
ALA
HB
.03
1
6054
61
ALA
HB
.03
1
17005
77
ALA
HB
.037
1
27632
211
ALA
HB
.039
.
6997
46
ALA
HB
.04
1
5628
108
ALA
HB
.04
1
4173
87
ALA
HB
.04
1
5567
46
ALA
HB
.04
1
25437
71
ALA
HB
.04
.
34256
32
ALA
HB
.045
1
6131
52
ALA
HB
.048
1
10300
97
ALA
HB
.049
1
5745
58
ALA
HB
.05
1
19001
140
ALA
HB
.052
9
15161
23
ALA
HB
.055
1
17124
46
ALA
HB
.056
1
7256
73
ALA
HB
.06
1
4589
13
ALA
HB
.06
.
11285
45
ALA
HB
.061
1
25567
92
ALA
HB
.062
.
11105
35
ALA
HB
.066
1
4045
74
ALA
HB
.07
1
25727
115
ALA
HB
.074
.
11228
40
ALA
HB
.078
1
19942
77
ALA
HB
.079
.
26986
27
ALA
HB
.079
1
10108
23
ALA
HB
.08
1
6033
13
ALA
HB
.08
1
27078
31
ALA
HB
.08
1
5659
41
ALA
HB
.08
1
7178
73
ALA
HB
.08
1
25188
70
ALA
HB
.08
1
11597
13
ALA
HB
.08
1
4011
45
ALA
HB
.08
1
4022
142
ALA
HB
.08
1
25153
143
ALA
HB
.085
.
6221
107
ALA
HB
.088
1
11084
116
ALA
HB
.088
1
19495
24
ALA
HB
.089
1
10044
36
ALA
HB
.089
1
25728
115
ALA
HB
.089
.
376
56
ALA
HB
.09
1
15835
49
ALA
HB
.09
1
6644
154
ALA
HB
.09
1
5709
95
ALA
HB
.09
1
4036
32
ALA
HB
.09
1
17191
8
ALA
HB
.094
1
18338
44
ALA
HB
.095
.
18474
96
ALA
HB
.096
1
18215
160
ALA
HB
.1
1
5364
66
ALA
HB
.1
1
11108
47
ALA
HB
.103
1
25744
72
ALA
HB
.105
1
6709
33
ALA
HB
.107
1
25221
16
ALA
HB
.107
1
18249
59
ALA
HB
.108
1
7285
5
ALA
HB
.11
1
1207
52
ALA
HB
.11
1
16818
63
ALA
HB
.111
1
16848
63
ALA
HB
.111
1
30275
50
ALA
HB
.112
1
7119
91
ALA
HB
.115
1
16712
48
ALA
HB
.115
1
16713
48
ALA
HB
.116
1
5576
159
ALA
HB
.116
.
19904
95
ALA
HB
.117
1
5038
126
ALA
HB
.12
1
17968
63
ALA
HB
.12
1
4837
47
ALA
HB
.12
1
6711
140
ALA
HB
.12
1
25040
49
ALA
HB
.123
1
7166
28
ALA
HB
.123
1
25043
48
ALA
HB
.126
1
16807
82
ALA
HB
.129
1
18681
101
ALA
HB
.129
.
6965
55
ALA
HB
.13
1
34050
33
ALA
HB
.13
.
16691
22
ALA
HB
.13
1
19496
26
ALA
HB
.134
1
18734
93
ALA
HB
.135
1
19957
28
ALA
HB
.135
1
25702
27
ALA
HB
.136
1
27666
125
ALA
HB
.138
1
27249
211
ALA
HB
.138
.
17582
85
ALA
HB
.139
1
15002
61
ALA
HB
.139
.
16115
35
ALA
HB
.14
1
1580
142
ALA
HB
.14
1
5038
122
ALA
HB
.14
1
16404
140
ALA
HB
.14
1
18533
22
ALA
HB
.14
1
7102
29
ALA
HB
.14
1
4925
30
ALA
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41
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HB
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25348
66
ALA
HB
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1
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33
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HB
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87
ALA
HB
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HB
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33
ALA
HB
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16992
180
ALA
HB
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18664
87
ALA
HB
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14
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HB
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11
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HB
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5181
75
ALA
HB
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101
ALA
HB
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19165
38
ALA
HB
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27
ALA
HB
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1
16640
57
ALA
HB
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1
5823
57
ALA
HB
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1
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62
ALA
HB
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1
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28
ALA
HB
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1
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40
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HB
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.
247
15
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HB
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1
326
15
ALA
HB
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1
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57
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HB
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1
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61
ALA
HB
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1
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139
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HB
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1
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165
ALA
HB
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44
ALA
HB
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1
25925
16
ALA
HB
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1
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99
ALA
HB
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94
ALA
HB
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72
ALA
HB
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69
ALA
HB
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1
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31
ALA
HB
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1
11231
61
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HB
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1
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162
ALA
HB
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41
ALA
HB
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16216
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ALA
HB
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1
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94
ALA
HB
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1
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19
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HB
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1
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40
ALA
HB
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1
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24
ALA
HB
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1
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36
ALA
HB
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1
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47
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HB
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1
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41
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HB
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1
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15
ALA
HB
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1
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56
ALA
HB
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96
ALA
HB
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43
ALA
HB
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1
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48
ALA
HB
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1
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79
ALA
HB
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1
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27
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HB
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1
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HB
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.
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102
ALA
HB
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1
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19
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HB
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1
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73
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HB
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1
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48
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HB
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1
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49
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HB
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.
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110
ALA
HB
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1
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120
ALA
HB
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48
ALA
HB
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1
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125
ALA
HB
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1
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172
ALA
HB
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1
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87
ALA
HB
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2
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122
ALA
HB
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1
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98
ALA
HB
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1
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78
ALA
HB
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1
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43
ALA
HB
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1
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47
ALA
HB
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1
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92
ALA
HB
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1
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133
ALA
HB
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.
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91
ALA
HB
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.
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52
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HB
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1
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94
ALA
HB
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1
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62
ALA
HB
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.
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74
ALA
HB
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1
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149
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HB
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1
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49
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HB
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1
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62
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HB
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1
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85
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HB
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1
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62
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HB
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.
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80
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HB
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1
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18
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HB
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1
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101
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HB
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1
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93
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HB
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.
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33
ALA
HB
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1
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69
ALA
HB
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1
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23
ALA
HB
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1
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106
ALA
HB
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.
30456
98
ALA
HB
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1
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13
ALA
HB
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1
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28
ALA
HB
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1
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27
ALA
HB
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1
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80
ALA
HB
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1
10108
73
ALA
HB
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1
19928
61
ALA
HB
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1
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42
ALA
HB
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1
257
29
ALA
HB
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1
256
28
ALA
HB
.47
1
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99
ALA
HB
.47
1
6120
142
ALA
HB
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1
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27
ALA
HB
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1
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92
ALA
HB
.47
1
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26
ALA
HB
.47
1
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22
ALA
HB
.47
1
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45
ALA
HB
.47
.
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88
ALA
HB
.47
1
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181
ALA
HB
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1
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158
ALA
HB
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1
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88
ALA
HB
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1
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108
ALA
HB
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.
15354
19
ALA
HB
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1
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32
ALA
HB
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1
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140
ALA
HB
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.
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34
ALA
HB
.475
1
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43
ALA
HB
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1
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31
ALA
HB
.477
.
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58
ALA
HB
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.
25728
158
ALA
HB
.479
.
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48
ALA
HB
.48
1
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168
ALA
HB
.48
1
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23
ALA
HB
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1
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87
ALA
HB
.481
1
17312
90
ALA
HB
.482
1
25067
73
ALA
HB
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1
6221
35
ALA
HB
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1
15154
70
ALA
HB
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1
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8
ALA
HB
.485
1
15419
49
ALA
HB
.487
1
17539
40
ALA
HB
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1
17540
36
ALA
HB
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1
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36
ALA
HB
.487
1
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158
ALA
HB
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.
10336
95
ALA
HB
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1
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26
ALA
HB
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1
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39
ALA
HB
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1
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78
ALA
HB
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1
25437
27
ALA
HB
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.
25744
13
ALA
HB
.489
1
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49
ALA
HB
.49
4
4086
101
ALA
HB
.49
1
18037
154
ALA
HB
.49
1
6807
168
ALA
HB
.49
1
4325
107
ALA
HB
.49
4
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119
ALA
HB
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1
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109
ALA
HB
.49
1
5827
101
ALA
HB
.49
1
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79
ALA
HB
.491
1
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117
ALA
HB
.492
.
25294
102
ALA
HB
.492
.
6333
61
ALA
HB
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1
16173
170
ALA
HB
.494
1
16443
1
ALA
HB
.494
1
16441
181
ALA
HB
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1
7081
155
ALA
HB
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.
15828
2
ALA
HB
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1
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72
ALA
HB
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1
18489
52
ALA
HB
.495
1
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44
ALA
HB
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1
30370
44
ALA
HB
.497
1
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82
ALA
HB
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1
27284
151
ALA
HB
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.
4324
48
ALA
HB
.5
1
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34
ALA
HB
.5
1
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61
ALA
HB
.5
1
15960
59
ALA
HB
.5
.
5617
7
ALA
HB
.5
1
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58
ALA
HB
.5
1
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69
ALA
HB
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1
6295
96
ALA
HB
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1
19836
98
ALA
HB
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1
6255
28
ALA
HB
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1
18569
11
ALA
HB
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1
19837
98
ALA
HB
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1
19835
98
ALA
HB
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1
15813
87
ALA
HB
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1
11289
32
ALA
HB
.504
1
19417
63
ALA
HB
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1
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43
ALA
HB
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1
10081
49
ALA
HB
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1
25482
63
ALA
HB
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1
11087
49
ALA
HB
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1
25492
92
ALA
HB
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1
5267
64
ALA
HB
.51
1
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48
ALA
HB
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1
4156
41
ALA
HB
.51
1
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52
ALA
HB
.51
1
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13
ALA
HB
.51
.
4348
25
ALA
HB
.51
1
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65
ALA
HB
0
1
1673
142
ALA
HB
0
1