REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bzq_1_L DATA FIRST_RESID 1001 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYAYT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS SRGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 Q HA 0.000 nan 4.340 nan 0.000 0.214 1001 Q C 0.000 176.049 176.000 0.081 0.000 1.003 1001 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 1001 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 1002 V N 2.374 122.345 119.914 0.096 0.000 2.417 1002 V HA 0.684 4.799 4.120 -0.008 0.000 0.291 1002 V C -1.173 174.972 176.094 0.084 0.000 1.024 1002 V CA -0.056 62.313 62.300 0.116 0.000 0.861 1002 V CB 1.740 33.663 31.823 0.168 0.000 0.985 1002 V HN 0.751 nan 8.190 nan 0.000 0.436 1003 Q N 5.550 125.396 119.800 0.077 0.000 2.257 1003 Q HA 0.655 4.991 4.340 -0.008 0.000 0.262 1003 Q C -1.256 174.773 176.000 0.048 0.000 0.997 1003 Q CA -0.680 55.158 55.803 0.058 0.000 0.873 1003 Q CB 2.393 31.162 28.738 0.053 0.000 1.312 1003 Q HN 0.618 nan 8.270 nan 0.000 0.450 1004 L N 2.270 123.508 121.223 0.026 0.000 2.318 1004 L HA 0.453 4.789 4.340 -0.008 0.000 0.277 1004 L C -1.263 175.612 176.870 0.008 0.000 1.008 1004 L CA -0.686 54.148 54.840 -0.010 0.000 0.846 1004 L CB 1.465 43.483 42.059 -0.070 0.000 1.220 1004 L HN 0.600 nan 8.230 nan 0.000 0.423 1005 V N 3.556 123.480 119.914 0.016 0.000 2.394 1005 V HA 0.711 4.827 4.120 -0.008 0.000 0.282 1005 V C -0.282 175.840 176.094 0.047 0.000 1.031 1005 V CA -0.409 61.914 62.300 0.037 0.000 0.881 1005 V CB 1.417 33.267 31.823 0.045 0.000 0.982 1005 V HN 0.805 nan 8.190 nan 0.000 0.451 1006 E N 4.458 124.705 120.200 0.079 0.000 2.207 1006 E HA 0.795 5.140 4.350 -0.008 0.000 0.270 1006 E C -0.670 176.010 176.600 0.133 0.000 0.927 1006 E CA -0.656 55.833 56.400 0.148 0.000 0.799 1006 E CB 2.070 31.903 29.700 0.222 0.000 1.172 1006 E HN 0.921 nan 8.360 nan 0.000 0.404 1007 S N -0.300 115.490 115.700 0.151 0.000 2.638 1007 S HA 0.746 5.211 4.470 -0.008 0.000 0.274 1007 S C 0.529 175.165 174.600 0.060 0.000 1.157 1007 S CA -0.353 57.901 58.200 0.090 0.000 0.826 1007 S CB 1.544 64.791 63.200 0.077 0.000 1.139 1007 S HN 1.122 nan 8.310 nan 0.000 0.474 1008 G N -0.442 108.365 108.800 0.011 0.000 2.192 1008 G HA2 0.076 4.032 3.960 -0.008 0.000 0.193 1008 G HA3 0.076 4.032 3.960 -0.008 0.000 0.193 1008 G C 0.633 175.481 174.900 -0.086 0.000 0.999 1008 G CA 0.011 45.088 45.100 -0.038 0.000 0.659 1008 G HN 1.493 nan 8.290 nan 0.000 0.503 1009 G N -0.196 108.564 108.800 -0.066 0.000 2.690 1009 G HA2 0.673 4.628 3.960 -0.008 0.000 0.239 1009 G HA3 0.673 4.628 3.960 -0.008 0.000 0.239 1009 G C 0.597 175.453 174.900 -0.073 0.000 1.233 1009 G CA 0.859 45.907 45.100 -0.087 0.000 0.847 1009 G HN 1.656 nan 8.290 nan 0.000 0.588 1010 G N -1.327 107.427 108.800 -0.076 0.000 2.349 1010 G HA2 0.493 4.449 3.960 -0.008 0.000 0.294 1010 G HA3 0.493 4.449 3.960 -0.008 0.000 0.294 1010 G C -2.130 172.740 174.900 -0.050 0.000 1.380 1010 G CA -0.714 44.352 45.100 -0.056 0.000 0.811 1010 G HN 1.052 nan 8.290 nan 0.000 0.519 1011 L N 0.764 121.965 121.223 -0.036 0.000 2.325 1011 L HA 0.903 5.239 4.340 -0.008 0.000 0.281 1011 L C -0.554 176.299 176.870 -0.028 0.000 1.004 1011 L CA -1.150 53.675 54.840 -0.024 0.000 0.823 1011 L CB 0.859 42.910 42.059 -0.013 0.000 1.236 1011 L HN 0.627 nan 8.230 nan 0.000 0.415 1012 V N 4.376 124.273 119.914 -0.028 0.000 3.158 1012 V HA 0.520 4.635 4.120 -0.008 0.000 0.311 1012 V C -0.542 175.543 176.094 -0.015 0.000 1.181 1012 V CA -0.694 61.589 62.300 -0.028 0.000 1.054 1012 V CB 2.752 34.547 31.823 -0.047 0.000 1.085 1012 V HN 0.812 nan 8.190 nan 0.000 0.446 1013 Q N 1.690 121.482 119.800 -0.014 0.000 2.259 1013 Q HA 0.621 4.957 4.340 -0.008 0.000 0.249 1013 Q C 0.011 176.010 176.000 -0.002 0.000 0.914 1013 Q CA -0.281 55.518 55.803 -0.006 0.000 0.904 1013 Q CB 1.479 30.212 28.738 -0.007 0.000 1.213 1013 Q HN 0.939 nan 8.270 nan 0.000 0.428 1014 A N 1.392 124.215 122.820 0.005 0.000 2.591 1014 A HA 0.266 4.581 4.320 -0.008 0.000 0.244 1014 A C 1.243 178.832 177.584 0.007 0.000 1.031 1014 A CA 1.090 53.134 52.037 0.011 0.000 0.767 1014 A CB -0.809 18.199 19.000 0.012 0.000 0.942 1014 A HN 1.064 nan 8.150 nan 0.000 0.514 1015 G N 1.495 110.302 108.800 0.012 0.000 2.175 1015 G HA2 0.027 3.982 3.960 -0.008 0.000 0.244 1015 G HA3 0.027 3.982 3.960 -0.008 0.000 0.244 1015 G C 0.942 175.841 174.900 -0.000 0.000 0.982 1015 G CA 0.498 45.603 45.100 0.009 0.000 0.641 1015 G HN 1.956 nan 8.290 nan 0.000 0.527 1016 G N -0.489 108.306 108.800 -0.008 0.000 2.532 1016 G HA2 0.674 4.629 3.960 -0.008 0.000 0.291 1016 G HA3 0.674 4.629 3.960 -0.008 0.000 0.291 1016 G C -0.038 174.838 174.900 -0.040 0.000 1.349 1016 G CA 0.595 45.681 45.100 -0.024 0.000 1.038 1016 G HN 0.983 nan 8.290 nan 0.000 0.518 1017 S N -1.410 114.254 115.700 -0.061 0.000 2.599 1017 S HA 0.753 5.218 4.470 -0.008 0.000 0.294 1017 S C -0.753 173.770 174.600 -0.129 0.000 1.094 1017 S CA -0.459 57.683 58.200 -0.097 0.000 0.931 1017 S CB 1.746 64.895 63.200 -0.084 0.000 1.093 1017 S HN 0.464 nan 8.310 nan 0.000 0.488 1018 L N 1.139 122.245 121.223 -0.194 0.000 2.415 1018 L HA 0.652 4.987 4.340 -0.008 0.000 0.256 1018 L C -0.566 176.149 176.870 -0.258 0.000 1.010 1018 L CA -0.737 53.972 54.840 -0.220 0.000 0.826 1018 L CB 2.336 44.232 42.059 -0.271 0.000 1.405 1018 L HN 0.509 nan 8.230 nan 0.000 0.410 1019 R N 1.894 122.263 120.500 -0.218 0.000 2.483 1019 R HA 0.611 4.946 4.340 -0.008 0.000 0.303 1019 R C -1.715 174.465 176.300 -0.199 0.000 0.987 1019 R CA -0.547 55.433 56.100 -0.199 0.000 0.881 1019 R CB 1.273 31.507 30.300 -0.110 0.000 1.177 1019 R HN 0.543 nan 8.270 nan 0.000 0.451 1020 L N 2.360 123.392 121.223 -0.318 0.000 2.325 1020 L HA 0.470 4.806 4.340 -0.008 0.000 0.279 1020 L C 0.016 176.895 176.870 0.015 0.000 1.054 1020 L CA -0.606 54.034 54.840 -0.333 0.000 0.804 1020 L CB 1.925 43.429 42.059 -0.926 0.000 1.200 1020 L HN 0.570 nan 8.230 nan 0.000 0.436 1021 S N 1.195 117.025 115.700 0.217 0.000 2.513 1021 S HA 0.598 5.063 4.470 -0.008 0.000 0.299 1021 S C -1.242 173.542 174.600 0.307 0.000 1.087 1021 S CA -0.487 57.896 58.200 0.304 0.000 1.012 1021 S CB 1.871 65.231 63.200 0.267 0.000 1.044 1021 S HN 0.717 nan 8.310 nan 0.000 0.485 1022 c N 3.365 122.018 118.600 0.087 0.000 2.701 1022 c HA 0.884 5.450 4.570 -0.008 0.000 0.336 1022 c C -0.795 173.218 174.090 -0.128 0.000 1.123 1022 c CA -0.163 56.147 56.329 -0.031 0.000 1.326 1022 c CB 0.039 42.398 42.510 -0.251 0.000 1.833 1022 c HN 1.017 nan 8.230 nan 0.000 0.473 1023 A N 3.725 126.509 122.820 -0.059 0.000 2.435 1023 A HA 0.930 5.245 4.320 -0.008 0.000 0.304 1023 A C -0.477 177.109 177.584 0.003 0.000 1.064 1023 A CA 0.036 52.053 52.037 -0.032 0.000 0.727 1023 A CB 1.401 20.406 19.000 0.008 0.000 1.284 1023 A HN 2.109 nan 8.150 nan 0.000 0.415 1024 A N 1.242 124.091 122.820 0.048 0.000 2.289 1024 A HA 0.672 4.987 4.320 -0.008 0.000 0.298 1024 A C 0.406 178.056 177.584 0.110 0.000 1.208 1024 A CA 0.239 52.341 52.037 0.108 0.000 0.845 1024 A CB 0.159 19.313 19.000 0.258 0.000 1.125 1024 A HN 1.975 nan 8.150 nan 0.000 0.517 1025 S N 1.982 117.740 115.700 0.096 0.000 2.472 1025 S HA 0.640 5.105 4.470 -0.008 0.000 0.303 1025 S C 0.766 175.425 174.600 0.098 0.000 1.099 1025 S CA 0.406 58.654 58.200 0.080 0.000 1.077 1025 S CB 1.165 64.399 63.200 0.056 0.000 1.031 1025 S HN 2.556 nan 8.310 nan 0.000 0.487 1026 G N 1.404 110.253 108.800 0.080 0.000 2.175 1026 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.244 1026 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.244 1026 G C -0.339 174.629 174.900 0.114 0.000 0.982 1026 G CA 0.300 45.446 45.100 0.077 0.000 0.641 1026 G HN 1.108 nan 8.290 nan 0.000 0.527 1027 Y N 1.472 121.751 120.300 -0.035 0.000 2.341 1027 Y HA 0.632 5.175 4.550 -0.010 0.000 0.340 1027 Y C 1.291 177.091 175.900 -0.166 0.000 0.997 1027 Y CA -0.374 57.665 58.100 -0.102 0.000 1.149 1027 Y CB 1.298 39.638 38.460 -0.200 0.000 1.171 1027 Y HN 0.265 nan 8.280 nan 0.000 0.494 1028 A N 5.284 127.729 122.820 -0.625 0.000 1.969 1028 A HA -0.047 4.269 4.320 -0.008 0.000 0.218 1028 A C -0.073 176.886 177.584 -1.041 0.000 1.169 1028 A CA 1.299 52.898 52.037 -0.729 0.000 0.635 1028 A CB -0.555 18.038 19.000 -0.678 0.000 0.810 1028 A HN 0.741 nan 8.150 nan 0.000 0.445 1029 Y N -0.913 118.748 120.300 -1.066 0.000 2.782 1029 Y HA 0.486 5.034 4.550 -0.004 0.000 0.329 1029 Y C 0.909 176.554 175.900 -0.425 0.000 1.192 1029 Y CA -0.261 57.444 58.100 -0.659 0.000 1.216 1029 Y CB 0.557 38.682 38.460 -0.557 0.000 1.447 1029 Y HN -0.003 nan 8.280 nan 0.000 0.616 1030 T N -1.642 112.939 114.554 0.045 0.000 2.770 1030 T HA 0.404 4.749 4.350 -0.008 0.000 0.283 1030 T C -1.251 173.563 174.700 0.190 0.000 0.988 1030 T CA -0.657 61.504 62.100 0.100 0.000 0.957 1030 T CB -0.229 68.685 68.868 0.076 0.000 0.930 1030 T HN 0.261 nan 8.240 nan 0.000 0.443 1031 Y N 3.789 124.254 120.300 0.275 0.000 2.650 1031 Y HA 0.176 4.719 4.550 -0.010 0.000 0.331 1031 Y C 1.576 177.512 175.900 0.061 0.000 1.165 1031 Y CA -0.933 57.243 58.100 0.126 0.000 1.473 1031 Y CB -0.262 38.194 38.460 -0.007 0.000 1.224 1031 Y HN 0.617 nan 8.280 nan 0.000 0.533 1032 I N 2.203 122.893 120.570 0.200 0.000 2.091 1032 I HA -0.296 3.870 4.170 -0.008 0.000 0.239 1032 I C 0.305 176.419 176.117 -0.006 0.000 1.061 1032 I CA 1.533 62.880 61.300 0.078 0.000 1.317 1032 I CB -0.376 37.676 38.000 0.087 0.000 1.031 1032 I HN 0.441 nan 8.210 nan 0.000 0.401 1033 Y N 0.197 120.539 120.300 0.069 0.000 2.341 1033 Y HA 0.594 5.138 4.550 -0.009 0.000 0.337 1033 Y C 0.004 175.932 175.900 0.047 0.000 1.014 1033 Y CA -0.531 57.599 58.100 0.051 0.000 1.111 1033 Y CB 1.183 39.661 38.460 0.029 0.000 1.194 1033 Y HN -0.082 nan 8.280 nan 0.000 0.462 1034 M N 2.660 122.398 119.600 0.231 0.000 2.457 1034 M HA 0.691 5.166 4.480 -0.008 0.000 0.300 1034 M C -0.191 176.152 176.300 0.071 0.000 1.141 1034 M CA -0.560 54.786 55.300 0.077 0.000 0.901 1034 M CB 2.572 35.145 32.600 -0.045 0.000 1.687 1034 M HN 0.823 nan 8.290 nan 0.000 0.449 1035 G N 1.288 110.016 108.800 -0.120 0.000 2.663 1035 G HA2 0.709 4.664 3.960 -0.008 0.000 0.299 1035 G HA3 0.709 4.664 3.960 -0.008 0.000 0.299 1035 G C -2.786 171.892 174.900 -0.370 0.000 1.372 1035 G CA -0.577 44.426 45.100 -0.161 0.000 0.781 1035 G HN 0.692 nan 8.290 nan 0.000 0.491 1036 W N -0.600 120.612 121.300 -0.147 0.000 2.702 1036 W HA 0.759 5.415 4.660 -0.006 0.000 0.331 1036 W C -1.086 175.305 176.519 -0.214 0.000 1.049 1036 W CA -0.579 56.759 57.345 -0.013 0.000 1.230 1036 W CB 2.119 31.643 29.460 0.106 0.000 1.408 1036 W HN 0.321 nan 8.180 nan 0.000 0.492 1037 F N 1.916 122.052 119.950 0.309 0.000 2.598 1037 F HA 0.722 5.245 4.527 -0.007 0.000 0.327 1037 F C 0.202 176.141 175.800 0.232 0.000 1.057 1037 F CA -1.331 56.810 58.000 0.235 0.000 0.957 1037 F CB 2.052 41.231 39.000 0.298 0.000 1.278 1037 F HN 0.267 nan 8.300 nan 0.000 0.484 1038 R N 0.900 121.525 120.500 0.209 0.000 2.707 1038 R HA 0.602 4.938 4.340 -0.008 0.000 0.272 1038 R C -1.963 174.368 176.300 0.050 0.000 1.011 1038 R CA -1.041 55.019 56.100 -0.067 0.000 0.893 1038 R CB 2.155 32.005 30.300 -0.749 0.000 1.233 1038 R HN 0.679 nan 8.270 nan 0.000 0.464 1039 Q N 1.910 121.754 119.800 0.074 0.000 2.337 1039 Q HA 0.483 4.818 4.340 -0.008 0.000 0.260 1039 Q C -1.271 174.759 176.000 0.049 0.000 0.982 1039 Q CA -0.606 55.248 55.803 0.085 0.000 0.734 1039 Q CB 2.191 31.026 28.738 0.162 0.000 1.272 1039 Q HN 0.835 nan 8.270 nan 0.000 0.461 1040 A N 4.861 127.695 122.820 0.023 0.000 2.351 1040 A HA 0.516 4.831 4.320 -0.008 0.000 0.257 1040 A C -2.204 175.400 177.584 0.033 0.000 1.087 1040 A CA -1.104 50.950 52.037 0.029 0.000 0.798 1040 A CB -0.074 18.940 19.000 0.023 0.000 1.033 1040 A HN 0.567 nan 8.150 nan 0.000 0.488 1041 P HA 0.146 nan 4.420 nan 0.000 0.262 1041 P C 0.990 178.302 177.300 0.020 0.000 1.199 1041 P CA 1.611 64.729 63.100 0.030 0.000 0.763 1041 P CB 0.530 32.248 31.700 0.030 0.000 0.790 1042 G N 3.575 112.385 108.800 0.016 0.000 2.812 1042 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.219 1042 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.219 1042 G C 0.486 175.388 174.900 0.002 0.000 1.275 1042 G CA 0.136 45.240 45.100 0.007 0.000 0.769 1042 G HN 0.569 nan 8.290 nan 0.000 0.527 1043 K N 1.868 122.272 120.400 0.006 0.000 2.185 1043 K HA 0.392 4.707 4.320 -0.008 0.000 0.245 1043 K C 0.802 177.399 176.600 -0.004 0.000 1.035 1043 K CA 0.790 57.079 56.287 0.002 0.000 0.847 1043 K CB 0.062 32.566 32.500 0.007 0.000 1.056 1043 K HN 0.727 nan 8.250 nan 0.000 0.518 1044 E N 0.925 121.121 120.200 -0.006 0.000 2.242 1044 E HA 0.133 4.479 4.350 -0.008 0.000 0.275 1044 E C -0.526 176.073 176.600 -0.003 0.000 1.002 1044 E CA -0.976 55.414 56.400 -0.017 0.000 0.841 1044 E CB 1.207 30.897 29.700 -0.017 0.000 1.109 1044 E HN 0.308 nan 8.360 nan 0.000 0.394 1045 R N 2.265 122.752 120.500 -0.022 0.000 2.585 1045 R HA -0.053 4.282 4.340 -0.008 0.000 0.275 1045 R C -0.718 175.638 176.300 0.093 0.000 1.018 1045 R CA 0.479 56.589 56.100 0.016 0.000 1.072 1045 R CB 0.318 30.551 30.300 -0.112 0.000 0.953 1045 R HN 0.895 nan 8.270 nan 0.000 0.419 1046 E N 2.496 122.784 120.200 0.147 0.000 2.343 1046 E HA 0.469 4.814 4.350 -0.008 0.000 0.270 1046 E C -0.663 176.017 176.600 0.134 0.000 0.895 1046 E CA -1.246 55.239 56.400 0.141 0.000 0.767 1046 E CB 1.421 31.151 29.700 0.049 0.000 1.248 1046 E HN 0.653 nan 8.360 nan 0.000 0.440 1047 G N 0.593 109.385 108.800 -0.013 0.000 2.403 1047 G HA2 0.348 4.304 3.960 -0.008 0.000 0.259 1047 G HA3 0.348 4.304 3.960 -0.008 0.000 0.259 1047 G C 0.196 174.930 174.900 -0.277 0.000 1.244 1047 G CA -0.488 44.301 45.100 -0.519 0.000 0.849 1047 G HN 0.343 nan 8.290 nan 0.000 0.532 1048 V N 1.779 121.532 119.914 -0.269 0.000 2.743 1048 V HA 0.596 4.711 4.120 -0.008 0.000 0.237 1048 V C 1.211 177.320 176.094 0.024 0.000 1.113 1048 V CA 1.582 63.881 62.300 -0.001 0.000 1.141 1048 V CB -0.090 31.860 31.823 0.211 0.000 0.873 1048 V HN 1.097 nan 8.190 nan 0.000 0.486 1049 A N -0.915 121.882 122.820 -0.039 0.000 2.599 1049 A HA 0.900 5.215 4.320 -0.008 0.000 0.294 1049 A C -1.272 176.254 177.584 -0.097 0.000 1.055 1049 A CA 0.154 52.129 52.037 -0.102 0.000 0.683 1049 A CB 1.401 20.381 19.000 -0.034 0.000 1.278 1049 A HN 0.949 nan 8.150 nan 0.000 0.412 1050 A N 0.861 123.604 122.820 -0.128 0.000 2.594 1050 A HA 0.916 5.232 4.320 -0.008 0.000 0.295 1050 A C -0.831 176.812 177.584 0.098 0.000 1.071 1050 A CA 0.183 52.239 52.037 0.032 0.000 0.685 1050 A CB 1.508 20.538 19.000 0.051 0.000 1.285 1050 A HN 2.335 nan 8.150 nan 0.000 0.405 1051 M N 1.736 121.441 119.600 0.175 0.000 2.465 1051 M HA 0.521 4.996 4.480 -0.008 0.000 0.284 1051 M C -1.815 174.343 176.300 -0.238 0.000 1.212 1051 M CA -0.543 54.769 55.300 0.019 0.000 0.910 1051 M CB 1.993 34.594 32.600 0.001 0.000 1.725 1051 M HN 0.927 nan 8.290 nan 0.000 0.477 1052 D N 1.692 121.792 120.400 -0.499 0.000 2.451 1052 D HA 0.323 4.958 4.640 -0.008 0.000 0.259 1052 D C 0.762 176.920 176.300 -0.237 0.000 1.201 1052 D CA 0.079 53.696 54.000 -0.639 0.000 1.028 1052 D CB 0.670 41.024 40.800 -0.743 0.000 1.095 1052 D HN 0.676 nan 8.370 nan 0.000 0.539 1053 S N -1.479 114.124 115.700 -0.162 0.000 2.453 1053 S HA 0.119 4.585 4.470 -0.008 0.000 0.231 1053 S C 1.360 175.940 174.600 -0.033 0.000 1.005 1053 S CA 0.267 58.436 58.200 -0.052 0.000 0.949 1053 S CB -0.855 62.338 63.200 -0.011 0.000 0.774 1053 S HN 0.705 nan 8.310 nan 0.000 0.510 1054 G N 0.482 109.252 108.800 -0.051 0.000 2.510 1054 G HA2 0.486 4.442 3.960 -0.008 0.000 0.280 1054 G HA3 0.486 4.442 3.960 -0.008 0.000 0.280 1054 G C 1.091 175.981 174.900 -0.016 0.000 1.386 1054 G CA -0.368 44.719 45.100 -0.022 0.000 1.047 1054 G HN 0.321 nan 8.290 nan 0.000 0.527 1055 G N -0.704 108.096 108.800 -0.000 0.000 2.719 1055 G HA2 0.300 4.255 3.960 -0.008 0.000 0.219 1055 G HA3 0.300 4.255 3.960 -0.008 0.000 0.219 1055 G C 0.863 175.765 174.900 0.003 0.000 1.234 1055 G CA 1.715 46.822 45.100 0.011 0.000 0.788 1055 G HN 1.939 nan 8.290 nan 0.000 0.619 1056 G N -3.612 105.182 108.800 -0.011 0.000 2.361 1056 G HA2 0.553 4.508 3.960 -0.008 0.000 0.299 1056 G HA3 0.553 4.508 3.960 -0.008 0.000 0.299 1056 G C -0.420 174.472 174.900 -0.013 0.000 1.544 1056 G CA 0.073 45.156 45.100 -0.029 0.000 0.860 1056 G HN 1.111 nan 8.290 nan 0.000 0.610 1057 G N 0.419 109.205 108.800 -0.023 0.000 5.001 1057 G HA2 0.512 4.467 3.960 -0.008 0.000 0.304 1057 G HA3 0.512 4.467 3.960 -0.008 0.000 0.304 1057 G C 0.334 175.295 174.900 0.102 0.000 1.400 1057 G CA 0.127 45.265 45.100 0.062 0.000 1.029 1057 G HN 0.779 nan 8.290 nan 0.000 0.584 1058 T N 0.817 115.398 114.554 0.046 0.000 2.937 1058 T HA 0.327 4.673 4.350 -0.008 0.000 0.316 1058 T C -0.265 174.415 174.700 -0.033 0.000 1.079 1058 T CA 0.520 62.611 62.100 -0.016 0.000 1.131 1058 T CB 1.634 70.499 68.868 -0.004 0.000 1.000 1058 T HN 0.362 nan 8.240 nan 0.000 0.549 1059 L N 2.527 123.642 121.223 -0.179 0.000 2.513 1059 L HA 0.604 4.940 4.340 -0.008 0.000 0.261 1059 L C -2.000 174.720 176.870 -0.250 0.000 0.945 1059 L CA -0.720 54.053 54.840 -0.112 0.000 0.848 1059 L CB 1.636 43.648 42.059 -0.078 0.000 1.334 1059 L HN 0.674 nan 8.230 nan 0.000 0.407 1060 Y N 2.581 122.881 120.300 0.000 0.000 2.512 1060 Y HA 0.772 5.318 4.550 -0.007 0.000 0.348 1060 Y C 0.410 176.287 175.900 -0.039 0.000 0.990 1060 Y CA -0.443 57.652 58.100 -0.007 0.000 1.033 1060 Y CB 2.164 40.626 38.460 0.003 0.000 1.259 1060 Y HN 0.748 nan 8.280 nan 0.000 0.461 1061 A N 1.458 124.340 122.820 0.104 0.000 2.425 1061 A HA 0.096 4.412 4.320 -0.008 0.000 0.242 1061 A C 0.935 178.525 177.584 0.010 0.000 1.077 1061 A CA -0.039 52.011 52.037 0.022 0.000 0.781 1061 A CB 0.147 19.138 19.000 -0.015 0.000 1.020 1061 A HN 0.944 nan 8.150 nan 0.000 0.494 1062 D N 0.860 121.252 120.400 -0.013 0.000 2.178 1062 D HA -0.124 4.511 4.640 -0.008 0.000 0.201 1062 D C 1.940 178.198 176.300 -0.069 0.000 0.980 1062 D CA 1.891 55.872 54.000 -0.031 0.000 0.842 1062 D CB -0.019 40.767 40.800 -0.023 0.000 0.948 1062 D HN 0.641 nan 8.370 nan 0.000 0.472 1063 S N 0.389 116.038 115.700 -0.086 0.000 2.481 1063 S HA -0.079 4.386 4.470 -0.008 0.000 0.231 1063 S C 2.101 176.560 174.600 -0.235 0.000 0.996 1063 S CA 0.701 58.825 58.200 -0.127 0.000 0.942 1063 S CB -0.004 63.130 63.200 -0.109 0.000 0.768 1063 S HN 0.310 nan 8.310 nan 0.000 0.520 1064 V N -2.712 117.030 119.914 -0.286 0.000 3.556 1064 V HA 0.378 4.493 4.120 -0.008 0.000 0.287 1064 V C 0.306 176.192 176.094 -0.346 0.000 1.422 1064 V CA -0.543 61.437 62.300 -0.535 0.000 1.038 1064 V CB -0.440 30.845 31.823 -0.896 0.000 0.850 1064 V HN 0.102 nan 8.190 nan 0.000 0.437 1065 K N 1.518 121.778 120.400 -0.233 0.000 2.511 1065 K HA 0.336 4.651 4.320 -0.008 0.000 0.280 1065 K C 1.373 177.822 176.600 -0.250 0.000 1.008 1065 K CA 1.283 57.396 56.287 -0.291 0.000 1.050 1065 K CB 0.331 32.726 32.500 -0.174 0.000 0.889 1065 K HN 0.786 nan 8.250 nan 0.000 0.484 1066 G N 3.324 111.952 108.800 -0.288 0.000 2.225 1066 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.254 1066 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.254 1066 G C 0.877 175.719 174.900 -0.096 0.000 0.988 1066 G CA 0.403 45.403 45.100 -0.167 0.000 0.625 1066 G HN 0.702 nan 8.290 nan 0.000 0.527 1067 R N -1.397 119.058 120.500 -0.075 0.000 2.225 1067 R HA 0.366 4.701 4.340 -0.008 0.000 0.194 1067 R C 0.065 176.552 176.300 0.311 0.000 0.949 1067 R CA 0.227 56.372 56.100 0.074 0.000 1.088 1067 R CB 0.420 30.741 30.300 0.035 0.000 1.106 1067 R HN 0.254 nan 8.270 nan 0.000 0.566 1068 F N 1.094 121.003 119.950 -0.069 0.000 2.450 1068 F HA 0.414 4.936 4.527 -0.008 0.000 0.332 1068 F C 0.218 176.051 175.800 0.056 0.000 1.093 1068 F CA -1.113 56.884 58.000 -0.004 0.000 1.003 1068 F CB 1.921 40.958 39.000 0.062 0.000 1.151 1068 F HN -0.294 nan 8.300 nan 0.000 0.474 1069 T N 4.553 119.257 114.554 0.250 0.000 2.824 1069 T HA 0.539 4.885 4.350 -0.008 0.000 0.282 1069 T C -0.435 174.424 174.700 0.266 0.000 0.993 1069 T CA -0.449 61.824 62.100 0.288 0.000 0.967 1069 T CB 1.798 70.756 68.868 0.151 0.000 0.960 1069 T HN 0.502 nan 8.240 nan 0.000 0.441 1070 I N 2.878 123.644 120.570 0.327 0.000 2.577 1070 I HA 0.737 4.903 4.170 -0.008 0.000 0.305 1070 I C -0.375 175.866 176.117 0.207 0.000 0.986 1070 I CA -0.188 61.246 61.300 0.222 0.000 1.189 1070 I CB 1.216 39.303 38.000 0.145 0.000 1.355 1070 I HN 0.807 nan 8.210 nan 0.000 0.476 1071 S N 6.738 122.585 115.700 0.245 0.000 2.537 1071 S HA 0.632 5.097 4.470 -0.008 0.000 0.271 1071 S C -1.208 173.567 174.600 0.292 0.000 1.148 1071 S CA -1.046 57.297 58.200 0.237 0.000 0.868 1071 S CB 2.001 65.332 63.200 0.218 0.000 1.115 1071 S HN 0.701 nan 8.310 nan 0.000 0.461 1072 R N 1.022 121.648 120.500 0.211 0.000 2.686 1072 R HA 0.396 4.731 4.340 -0.008 0.000 0.283 1072 R C -1.534 174.872 176.300 0.176 0.000 0.978 1072 R CA -0.723 55.480 56.100 0.171 0.000 0.897 1072 R CB 1.560 31.907 30.300 0.079 0.000 1.192 1072 R HN 0.745 nan 8.270 nan 0.000 0.457 1073 D N 2.779 123.296 120.400 0.195 0.000 2.382 1073 D HA 0.005 4.641 4.640 -0.008 0.000 0.259 1073 D C 0.067 176.419 176.300 0.088 0.000 1.224 1073 D CA 0.430 54.519 54.000 0.148 0.000 0.894 1073 D CB 0.811 41.705 40.800 0.156 0.000 1.127 1073 D HN 0.060 nan 8.370 nan 0.000 0.487 1074 K N 0.532 120.972 120.400 0.067 0.000 2.511 1074 K HA 0.037 4.352 4.320 -0.008 0.000 0.277 1074 K C 1.299 177.922 176.600 0.039 0.000 1.025 1074 K CA 0.965 57.279 56.287 0.044 0.000 1.112 1074 K CB 0.067 32.588 32.500 0.034 0.000 0.859 1074 K HN 0.685 nan 8.250 nan 0.000 0.485 1075 G N 2.013 110.832 108.800 0.032 0.000 2.155 1075 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.257 1075 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.257 1075 G C 0.040 174.962 174.900 0.037 0.000 0.983 1075 G CA 0.359 45.478 45.100 0.031 0.000 0.676 1075 G HN 0.450 nan 8.290 nan 0.000 0.528 1076 K N -0.071 120.358 120.400 0.049 0.000 2.350 1076 K HA 0.425 4.740 4.320 -0.008 0.000 0.241 1076 K C -0.072 176.570 176.600 0.070 0.000 0.994 1076 K CA -1.058 55.261 56.287 0.054 0.000 0.839 1076 K CB 0.677 33.212 32.500 0.059 0.000 1.244 1076 K HN 0.002 nan 8.250 nan 0.000 0.443 1077 N N 1.893 120.642 118.700 0.083 0.000 3.259 1077 N HA 0.061 4.796 4.740 -0.008 0.000 0.308 1077 N C -0.739 174.799 175.510 0.048 0.000 1.334 1077 N CA 0.078 53.202 53.050 0.123 0.000 1.202 1077 N CB 0.147 38.755 38.487 0.201 0.000 1.485 1077 N HN 0.496 nan 8.380 nan 0.000 0.549 1078 T N -2.849 111.698 114.554 -0.011 0.000 2.893 1078 T HA 0.677 5.022 4.350 -0.008 0.000 0.293 1078 T C -0.304 174.264 174.700 -0.221 0.000 1.027 1078 T CA -0.787 61.228 62.100 -0.141 0.000 0.988 1078 T CB 1.904 70.689 68.868 -0.140 0.000 1.043 1078 T HN -0.096 nan 8.240 nan 0.000 0.461 1079 V N 0.740 120.437 119.914 -0.362 0.000 2.760 1079 V HA 0.730 4.845 4.120 -0.008 0.000 0.309 1079 V C -1.652 174.316 176.094 -0.209 0.000 1.077 1079 V CA -1.260 60.919 62.300 -0.201 0.000 0.910 1079 V CB 0.951 32.711 31.823 -0.106 0.000 1.008 1079 V HN 0.960 nan 8.190 nan 0.000 0.424 1080 Y N 3.515 124.023 120.300 0.346 0.000 2.524 1080 Y HA 0.853 5.399 4.550 -0.007 0.000 0.344 1080 Y C -0.433 175.570 175.900 0.172 0.000 1.012 1080 Y CA -1.351 56.905 58.100 0.260 0.000 1.068 1080 Y CB 2.226 40.753 38.460 0.112 0.000 1.249 1080 Y HN 0.619 nan 8.280 nan 0.000 0.468 1081 L N 2.687 123.915 121.223 0.009 0.000 2.485 1081 L HA 0.384 4.719 4.340 -0.008 0.000 0.260 1081 L C -0.903 175.790 176.870 -0.295 0.000 0.998 1081 L CA -0.540 54.131 54.840 -0.280 0.000 0.883 1081 L CB 1.385 42.902 42.059 -0.904 0.000 1.196 1081 L HN 0.664 nan 8.230 nan 0.000 0.443 1082 Q N 4.172 123.884 119.800 -0.146 0.000 2.293 1082 Q HA 0.411 4.746 4.340 -0.008 0.000 0.263 1082 Q C -0.895 174.931 176.000 -0.291 0.000 1.002 1082 Q CA 0.227 55.925 55.803 -0.176 0.000 0.910 1082 Q CB 0.802 29.497 28.738 -0.071 0.000 1.185 1082 Q HN 0.633 nan 8.270 nan 0.000 0.401 1083 M N 3.937 123.274 119.600 -0.438 0.000 2.060 1083 M HA 0.301 4.776 4.480 -0.008 0.000 0.342 1083 M C -1.164 174.974 176.300 -0.271 0.000 1.031 1083 M CA -0.475 54.418 55.300 -0.679 0.000 0.981 1083 M CB 1.106 33.079 32.600 -1.045 0.000 1.376 1083 M HN 0.350 nan 8.290 nan 0.000 0.397 1084 D N 1.231 121.599 120.400 -0.053 0.000 2.217 1084 D HA 0.350 4.985 4.640 -0.008 0.000 0.248 1084 D C 0.079 176.433 176.300 0.090 0.000 1.008 1084 D CA 0.037 54.043 54.000 0.010 0.000 0.914 1084 D CB 1.712 42.521 40.800 0.015 0.000 1.182 1084 D HN 0.609 nan 8.370 nan 0.000 0.451 1085 S N 0.037 115.765 115.700 0.046 0.000 3.711 1085 S HA -0.197 4.268 4.470 -0.008 0.000 0.374 1085 S C 0.430 175.085 174.600 0.091 0.000 0.969 1085 S CA -0.039 58.192 58.200 0.052 0.000 1.198 1085 S CB -1.595 61.632 63.200 0.044 0.000 0.903 1085 S HN 0.380 nan 8.310 nan 0.000 0.493 1086 L N 1.084 122.355 121.223 0.080 0.000 2.483 1086 L HA 0.271 4.606 4.340 -0.008 0.000 0.276 1086 L C 0.822 177.740 176.870 0.081 0.000 1.213 1086 L CA 0.593 55.501 54.840 0.113 0.000 0.843 1086 L CB 0.382 42.465 42.059 0.040 0.000 1.107 1086 L HN 0.423 nan 8.230 nan 0.000 0.487 1087 K N 1.434 121.892 120.400 0.098 0.000 2.482 1087 K HA 0.492 4.807 4.320 -0.008 0.000 0.257 1087 K C -2.498 174.141 176.600 0.066 0.000 0.969 1087 K CA -1.877 54.446 56.287 0.061 0.000 0.842 1087 K CB 1.295 33.820 32.500 0.042 0.000 1.359 1087 K HN -0.009 nan 8.250 nan 0.000 0.441 1088 P HA -0.256 nan 4.420 nan 0.000 0.218 1088 P C 0.472 177.806 177.300 0.058 0.000 1.154 1088 P CA 1.576 64.704 63.100 0.046 0.000 0.872 1088 P CB 0.147 31.865 31.700 0.030 0.000 0.790 1089 E N -0.820 119.411 120.200 0.052 0.000 2.219 1089 E HA -0.179 4.167 4.350 -0.008 0.000 0.198 1089 E C 1.380 178.032 176.600 0.088 0.000 0.998 1089 E CA 1.214 57.645 56.400 0.052 0.000 0.818 1089 E CB -0.869 28.848 29.700 0.028 0.000 0.741 1089 E HN 0.363 nan 8.360 nan 0.000 0.477 1090 D N -0.266 120.218 120.400 0.139 0.000 2.363 1090 D HA -0.028 4.607 4.640 -0.008 0.000 0.220 1090 D C -0.050 176.420 176.300 0.284 0.000 0.994 1090 D CA 0.449 54.605 54.000 0.260 0.000 0.890 1090 D CB -0.205 40.808 40.800 0.355 0.000 0.906 1090 D HN 0.022 nan 8.370 nan 0.000 0.530 1091 T N 1.473 116.132 114.554 0.175 0.000 2.793 1091 T HA 0.418 4.763 4.350 -0.008 0.000 0.289 1091 T C 0.234 175.030 174.700 0.160 0.000 0.956 1091 T CA 0.165 62.358 62.100 0.156 0.000 1.177 1091 T CB 0.477 69.399 68.868 0.091 0.000 0.897 1091 T HN 0.186 nan 8.240 nan 0.000 0.533 1092 A N 2.986 125.935 122.820 0.216 0.000 2.452 1092 A HA 0.647 4.962 4.320 -0.008 0.000 0.294 1092 A C -0.088 177.604 177.584 0.180 0.000 1.010 1092 A CA -0.848 51.266 52.037 0.128 0.000 0.613 1092 A CB 0.638 19.632 19.000 -0.011 0.000 1.363 1092 A HN 0.698 nan 8.150 nan 0.000 0.463 1093 T N -0.019 114.580 114.554 0.075 0.000 2.744 1093 T HA 0.631 4.976 4.350 -0.008 0.000 0.291 1093 T C -1.047 173.626 174.700 -0.044 0.000 0.957 1093 T CA -0.018 62.099 62.100 0.028 0.000 1.002 1093 T CB -0.233 68.590 68.868 -0.075 0.000 0.919 1093 T HN 0.474 nan 8.240 nan 0.000 0.468 1094 Y N 3.609 123.864 120.300 -0.075 0.000 2.308 1094 Y HA 0.499 5.044 4.550 -0.008 0.000 0.329 1094 Y C -0.298 175.644 175.900 0.070 0.000 1.111 1094 Y CA -0.832 57.340 58.100 0.119 0.000 1.179 1094 Y CB 0.965 39.496 38.460 0.119 0.000 1.201 1094 Y HN 0.627 nan 8.280 nan 0.000 0.483 1095 Y N 1.425 122.049 120.300 0.539 0.000 2.376 1095 Y HA 0.422 4.968 4.550 -0.007 0.000 0.340 1095 Y C -0.047 175.995 175.900 0.237 0.000 0.965 1095 Y CA -1.095 57.258 58.100 0.422 0.000 1.078 1095 Y CB 1.501 40.242 38.460 0.468 0.000 1.193 1095 Y HN 0.690 nan 8.280 nan 0.000 0.452 1096 c N 3.205 121.795 118.600 -0.017 0.000 2.401 1096 c HA 0.942 5.507 4.570 -0.008 0.000 0.365 1096 c C -0.027 173.781 174.090 -0.471 0.000 1.250 1096 c CA -0.149 55.770 56.329 -0.683 0.000 2.131 1096 c CB -0.961 40.950 42.510 -0.998 0.000 2.445 1096 c HN 0.918 nan 8.230 nan 0.000 0.550 1097 A N 3.800 126.233 122.820 -0.646 0.000 2.515 1097 A HA 0.962 5.277 4.320 -0.008 0.000 0.298 1097 A C -0.724 176.574 177.584 -0.477 0.000 1.059 1097 A CA 0.043 51.583 52.037 -0.829 0.000 0.698 1097 A CB 1.421 19.465 19.000 -1.594 0.000 1.289 1097 A HN 2.166 nan 8.150 nan 0.000 0.404 1098 A N -0.289 122.243 122.820 -0.480 0.000 2.515 1098 A HA 0.820 5.135 4.320 -0.008 0.000 0.296 1098 A C 0.709 177.897 177.584 -0.660 0.000 1.094 1098 A CA 0.006 51.709 52.037 -0.556 0.000 0.718 1098 A CB 0.977 19.333 19.000 -1.073 0.000 1.307 1098 A HN 2.779 nan 8.150 nan 0.000 0.408 1099 G N -0.451 108.045 108.800 -0.507 0.000 2.136 1099 G HA2 0.129 4.084 3.960 -0.008 0.000 0.242 1099 G HA3 0.129 4.084 3.960 -0.008 0.000 0.242 1099 G C 0.861 175.517 174.900 -0.408 0.000 0.989 1099 G CA 0.842 45.767 45.100 -0.290 0.000 0.682 1099 G HN 1.927 nan 8.290 nan 0.000 0.522 1100 G N -1.241 107.014 108.800 -0.909 0.000 2.782 1100 G HA2 0.628 4.583 3.960 -0.008 0.000 0.201 1100 G HA3 0.628 4.583 3.960 -0.008 0.000 0.201 1100 G C -0.894 173.644 174.900 -0.602 0.000 1.374 1100 G CA -0.620 43.732 45.100 -1.247 0.000 1.039 1100 G HN 0.811 nan 8.290 nan 0.000 0.576 1101 Y N 0.310 120.206 120.300 -0.674 0.000 2.373 1101 Y HA 0.416 4.964 4.550 -0.003 0.000 0.336 1101 Y C 0.837 176.457 175.900 -0.466 0.000 0.979 1101 Y CA -0.612 57.205 58.100 -0.472 0.000 1.080 1101 Y CB 1.074 39.395 38.460 -0.231 0.000 1.190 1101 Y HN 1.001 nan 8.280 nan 0.000 0.446 1102 E N 2.281 121.528 120.200 -1.588 0.000 3.425 1102 E HA -0.357 3.988 4.350 -0.008 0.000 0.407 1102 E C -0.279 176.095 176.600 -0.376 0.000 1.572 1102 E CA 2.053 57.796 56.400 -1.097 0.000 1.556 1102 E CB -0.995 28.113 29.700 -0.987 0.000 1.586 1102 E HN 0.737 nan 8.360 nan 0.000 0.451 1103 L N 0.546 121.664 121.223 -0.175 0.000 2.965 1103 L HA 0.218 4.554 4.340 -0.008 0.000 0.254 1103 L C 0.133 177.152 176.870 0.247 0.000 1.220 1103 L CA -0.145 54.686 54.840 -0.014 0.000 1.023 1103 L CB 0.243 42.216 42.059 -0.143 0.000 1.355 1103 L HN 0.143 nan 8.230 nan 0.000 0.545 1104 R N 0.664 121.328 120.500 0.272 0.000 2.351 1104 R HA -0.039 4.296 4.340 -0.008 0.000 0.321 1104 R C 1.081 177.634 176.300 0.421 0.000 1.182 1104 R CA -0.081 56.190 56.100 0.283 0.000 1.011 1104 R CB 0.307 30.725 30.300 0.197 0.000 1.048 1104 R HN 0.099 nan 8.270 nan 0.000 0.490 1105 D N 2.571 123.191 120.400 0.367 0.000 2.154 1105 D HA -0.264 4.371 4.640 -0.008 0.000 0.190 1105 D C 1.073 177.499 176.300 0.210 0.000 1.003 1105 D CA 1.891 55.988 54.000 0.162 0.000 0.849 1105 D CB 0.404 41.266 40.800 0.103 0.000 0.942 1105 D HN 0.370 nan 8.370 nan 0.000 0.446 1106 R N -0.784 119.804 120.500 0.146 0.000 2.241 1106 R HA -0.011 4.324 4.340 -0.008 0.000 0.224 1106 R C 2.269 178.641 176.300 0.120 0.000 1.101 1106 R CA 1.505 57.669 56.100 0.105 0.000 0.995 1106 R CB -0.925 29.410 30.300 0.058 0.000 0.870 1106 R HN 0.417 nan 8.270 nan 0.000 0.463 1107 T N -3.268 111.369 114.554 0.138 0.000 3.129 1107 T HA 0.037 4.382 4.350 -0.008 0.000 0.251 1107 T C 0.010 174.636 174.700 -0.124 0.000 1.117 1107 T CA -0.018 62.086 62.100 0.005 0.000 1.034 1107 T CB -0.065 68.780 68.868 -0.039 0.000 0.968 1107 T HN 0.064 nan 8.240 nan 0.000 0.526 1108 Y N 0.991 121.269 120.300 -0.035 0.000 2.367 1108 Y HA 0.609 5.156 4.550 -0.005 0.000 0.342 1108 Y C 1.396 177.261 175.900 -0.059 0.000 0.979 1108 Y CA -0.734 57.240 58.100 -0.211 0.000 1.161 1108 Y CB 1.604 39.709 38.460 -0.592 0.000 1.155 1108 Y HN 0.144 nan 8.280 nan 0.000 0.503 1109 G N 1.851 110.623 108.800 -0.046 0.000 3.159 1109 G HA2 0.030 3.986 3.960 -0.008 0.000 0.232 1109 G HA3 0.030 3.986 3.960 -0.008 0.000 0.232 1109 G C 0.043 174.949 174.900 0.010 0.000 1.116 1109 G CA 0.067 45.200 45.100 0.056 0.000 0.767 1109 G HN 0.343 nan 8.290 nan 0.000 0.547 1110 Q N 0.159 119.812 119.800 -0.245 0.000 2.341 1110 Q HA 0.508 4.843 4.340 -0.008 0.000 0.268 1110 Q C -1.829 173.918 176.000 -0.422 0.000 1.013 1110 Q CA -0.778 54.870 55.803 -0.258 0.000 0.798 1110 Q CB 1.195 29.680 28.738 -0.420 0.000 1.253 1110 Q HN 0.319 nan 8.270 nan 0.000 0.457 1111 W N 1.613 122.843 121.300 -0.116 0.000 2.656 1111 W HA 0.702 5.355 4.660 -0.011 0.000 0.327 1111 W C 0.773 177.277 176.519 -0.024 0.000 1.041 1111 W CA -0.931 56.355 57.345 -0.098 0.000 1.229 1111 W CB 1.804 31.186 29.460 -0.131 0.000 1.397 1111 W HN 0.740 nan 8.180 nan 0.000 0.479 1112 G N 0.897 109.831 108.800 0.224 0.000 2.651 1112 G HA2 0.071 4.026 3.960 -0.008 0.000 0.260 1112 G HA3 0.071 4.026 3.960 -0.008 0.000 0.260 1112 G C 0.251 175.341 174.900 0.317 0.000 1.216 1112 G CA -0.235 44.977 45.100 0.187 0.000 0.913 1112 G HN 0.570 nan 8.290 nan 0.000 0.535 1113 Q N -1.030 118.897 119.800 0.211 0.000 2.424 1113 Q HA 0.364 4.699 4.340 -0.008 0.000 0.204 1113 Q C 0.954 177.045 176.000 0.152 0.000 0.933 1113 Q CA 1.010 56.938 55.803 0.207 0.000 0.929 1113 Q CB 0.092 28.902 28.738 0.121 0.000 1.037 1113 Q HN 1.317 nan 8.270 nan 0.000 0.511 1114 G N -0.480 108.322 108.800 0.003 0.000 2.784 1114 G HA2 -0.100 3.855 3.960 -0.008 0.000 0.686 1114 G HA3 -0.100 3.855 3.960 -0.008 0.000 0.686 1114 G C -0.768 174.058 174.900 -0.125 0.000 1.156 1114 G CA -0.462 44.419 45.100 -0.366 0.000 0.757 1114 G HN 0.067 nan 8.290 nan 0.000 0.642 1115 T N 1.165 115.669 114.554 -0.084 0.000 2.881 1115 T HA 0.564 4.909 4.350 -0.008 0.000 0.291 1115 T C 0.063 174.773 174.700 0.018 0.000 0.990 1115 T CA -0.559 61.543 62.100 0.004 0.000 0.976 1115 T CB 1.944 70.848 68.868 0.060 0.000 0.970 1115 T HN 0.857 nan 8.240 nan 0.000 0.438 1116 Q N 2.142 121.948 119.800 0.011 0.000 2.332 1116 Q HA 0.492 4.827 4.340 -0.008 0.000 0.263 1116 Q C -1.197 174.819 176.000 0.026 0.000 0.979 1116 Q CA -0.222 55.603 55.803 0.037 0.000 0.885 1116 Q CB 0.591 29.342 28.738 0.021 0.000 1.218 1116 Q HN 0.531 nan 8.270 nan 0.000 0.405 1117 V N 4.341 124.293 119.914 0.064 0.000 2.447 1117 V HA 0.391 4.506 4.120 -0.008 0.000 0.292 1117 V C -0.538 175.584 176.094 0.047 0.000 1.021 1117 V CA -0.438 61.854 62.300 -0.013 0.000 0.850 1117 V CB 1.681 33.397 31.823 -0.180 0.000 1.005 1117 V HN 0.950 nan 8.190 nan 0.000 0.426 1118 T N 3.066 117.629 114.554 0.014 0.000 2.807 1118 T HA 0.774 5.120 4.350 -0.008 0.000 0.279 1118 T C -0.872 173.837 174.700 0.016 0.000 0.993 1118 T CA -0.599 61.520 62.100 0.032 0.000 0.970 1118 T CB 1.667 70.552 68.868 0.029 0.000 0.950 1118 T HN 0.262 nan 8.240 nan 0.000 0.441 1119 V N 3.673 123.607 119.914 0.032 0.000 2.409 1119 V HA 0.536 4.651 4.120 -0.008 0.000 0.291 1119 V C 0.355 176.463 176.094 0.024 0.000 1.020 1119 V CA -0.788 61.526 62.300 0.024 0.000 0.848 1119 V CB 1.548 33.394 31.823 0.038 0.000 0.990 1119 V HN 1.051 nan 8.190 nan 0.000 0.430 1120 S N 2.781 118.489 115.700 0.014 0.000 2.508 1120 S HA 0.420 4.886 4.470 -0.008 0.000 0.284 1120 S C 0.448 175.056 174.600 0.012 0.000 1.192 1120 S CA -0.233 57.975 58.200 0.013 0.000 1.070 1120 S CB 1.453 64.657 63.200 0.008 0.000 1.004 1120 S HN 0.804 nan 8.310 nan 0.000 0.493 1121 S N 2.057 117.765 115.700 0.013 0.000 2.549 1121 S HA -0.026 4.439 4.470 -0.008 0.000 0.278 1121 S C 1.844 176.448 174.600 0.007 0.000 1.344 1121 S CA -0.269 57.938 58.200 0.011 0.000 1.025 1121 S CB 0.271 63.477 63.200 0.010 0.000 0.851 1121 S HN 0.746 nan 8.310 nan 0.000 0.530 1122 R N 2.031 122.534 120.500 0.006 0.000 2.127 1122 R HA 0.059 4.394 4.340 -0.008 0.000 0.217 1122 R C 1.473 177.774 176.300 0.003 0.000 1.074 1122 R CA 1.038 57.141 56.100 0.004 0.000 0.991 1122 R CB -1.300 29.002 30.300 0.003 0.000 0.895 1122 R HN 0.576 nan 8.270 nan 0.000 0.450 1123 G N 0.880 109.682 108.800 0.004 0.000 3.048 1123 G HA2 0.296 4.251 3.960 -0.008 0.000 0.151 1123 G HA3 0.296 4.251 3.960 -0.008 0.000 0.151 1123 G C -0.326 174.576 174.900 0.003 0.000 1.803 1123 G CA -0.057 45.045 45.100 0.003 0.000 1.047 1123 G HN 0.279 nan 8.290 nan 0.000 0.513 1124 R N 0.000 120.502 120.500 0.003 0.000 2.786 1124 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 1124 R CA 0.000 56.102 56.100 0.004 0.000 0.921 1124 R CB 0.000 30.302 30.300 0.003 0.000 0.687 1124 R HN 0.000 nan 8.270 nan 0.000 0.535