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 3ezj_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGSIFS INSMDWDRQA PGKQRELVAT DATA SEQUENCE ITSGGSTNYA DSVKGRFTIS RDNAKNTVYL QMNSLKPEDT AVYYcNANVK DATA SEQUENCE TWAGMTRDYW GQGTQVTVSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.557 176.000 -0.738 0.000 1.003 1 Q CA 0.000 55.503 55.803 -0.499 0.000 1.022 1 Q CB 0.000 28.599 28.738 -0.232 0.000 1.108 2 V N 2.505 121.708 119.914 -1.185 0.000 2.808 2 V HA 0.436 4.552 4.120 -0.007 0.000 0.308 2 V C -1.244 174.567 176.094 -0.472 0.000 1.099 2 V CA -0.773 61.112 62.300 -0.692 0.000 0.920 2 V CB 2.235 33.725 31.823 -0.555 0.000 1.014 2 V HN 0.699 nan 8.190 nan 0.000 0.425 3 Q N 3.677 123.320 119.800 -0.261 0.000 2.312 3 Q HA 0.788 5.124 4.340 -0.007 0.000 0.263 3 Q C -1.197 174.736 176.000 -0.112 0.000 0.995 3 Q CA -0.197 55.511 55.803 -0.158 0.000 0.853 3 Q CB 2.315 30.980 28.738 -0.122 0.000 1.300 3 Q HN 0.640 nan 8.270 nan 0.000 0.448 4 L N 1.847 123.025 121.223 -0.075 0.000 2.365 4 L HA 0.595 4.931 4.340 -0.007 0.000 0.273 4 L C -0.714 176.138 176.870 -0.030 0.000 1.000 4 L CA -0.939 53.866 54.840 -0.058 0.000 0.819 4 L CB 2.039 44.074 42.059 -0.040 0.000 1.284 4 L HN 0.489 nan 8.230 nan 0.000 0.418 5 Q N 2.318 122.101 119.800 -0.027 0.000 2.397 5 Q HA 0.350 4.686 4.340 -0.007 0.000 0.260 5 Q C -1.194 174.824 176.000 0.030 0.000 1.002 5 Q CA -0.388 55.417 55.803 0.004 0.000 0.716 5 Q CB 1.466 30.202 28.738 -0.003 0.000 1.258 5 Q HN 0.507 nan 8.270 nan 0.000 0.477 6 E N 0.903 121.145 120.200 0.071 0.000 2.345 6 E HA 0.739 5.085 4.350 -0.007 0.000 0.259 6 E C -0.607 176.068 176.600 0.125 0.000 1.117 6 E CA -0.201 56.289 56.400 0.151 0.000 0.913 6 E CB 1.296 31.136 29.700 0.233 0.000 1.057 6 E HN 0.675 nan 8.360 nan 0.000 0.432 7 S N -1.147 114.642 115.700 0.148 0.000 2.636 7 S HA 0.659 5.125 4.470 -0.007 0.000 0.266 7 S C 0.472 175.101 174.600 0.049 0.000 1.147 7 S CA -0.548 57.700 58.200 0.081 0.000 0.815 7 S CB 1.248 64.487 63.200 0.065 0.000 1.119 7 S HN 1.017 nan 8.310 nan 0.000 0.470 8 G N -0.608 108.195 108.800 0.005 0.000 2.179 8 G HA2 0.081 4.037 3.960 -0.007 0.000 0.220 8 G HA3 0.081 4.037 3.960 -0.007 0.000 0.220 8 G C 0.687 175.532 174.900 -0.093 0.000 0.990 8 G CA 0.201 45.273 45.100 -0.047 0.000 0.646 8 G HN 1.607 nan 8.290 nan 0.000 0.517 9 G N -0.359 108.399 108.800 -0.071 0.000 2.634 9 G HA2 0.759 4.715 3.960 -0.007 0.000 0.255 9 G HA3 0.759 4.715 3.960 -0.007 0.000 0.255 9 G C 0.585 175.450 174.900 -0.059 0.000 1.205 9 G CA 0.865 45.916 45.100 -0.082 0.000 0.884 9 G HN 1.740 nan 8.290 nan 0.000 0.549 10 G N -1.427 107.341 108.800 -0.055 0.000 2.327 10 G HA2 0.476 4.432 3.960 -0.007 0.000 0.291 10 G HA3 0.476 4.432 3.960 -0.007 0.000 0.291 10 G C -1.847 173.033 174.900 -0.033 0.000 1.290 10 G CA -0.532 44.545 45.100 -0.037 0.000 0.857 10 G HN 1.207 nan 8.290 nan 0.000 0.520 11 L N 0.265 121.473 121.223 -0.024 0.000 2.289 11 L HA 0.889 5.225 4.340 -0.007 0.000 0.285 11 L C -0.347 176.509 176.870 -0.023 0.000 1.049 11 L CA -0.640 54.190 54.840 -0.017 0.000 0.804 11 L CB 1.397 43.451 42.059 -0.008 0.000 1.195 11 L HN 0.648 nan 8.230 nan 0.000 0.428 12 V N 4.147 124.049 119.914 -0.021 0.000 3.114 12 V HA 0.439 4.555 4.120 -0.007 0.000 0.308 12 V C -0.628 175.459 176.094 -0.012 0.000 1.168 12 V CA -0.780 61.506 62.300 -0.023 0.000 1.015 12 V CB 2.471 34.271 31.823 -0.039 0.000 1.050 12 V HN 0.807 nan 8.190 nan 0.000 0.433 13 Q N 1.546 121.339 119.800 -0.011 0.000 2.259 13 Q HA 0.651 4.987 4.340 -0.007 0.000 0.246 13 Q C 0.153 176.153 176.000 -0.001 0.000 0.920 13 Q CA -0.376 55.425 55.803 -0.005 0.000 0.895 13 Q CB 1.510 30.244 28.738 -0.006 0.000 1.220 13 Q HN 0.954 nan 8.270 nan 0.000 0.439 14 A N 1.064 123.887 122.820 0.004 0.000 2.580 14 A HA 0.281 4.597 4.320 -0.007 0.000 0.244 14 A C 1.201 178.787 177.584 0.004 0.000 1.045 14 A CA 1.090 53.131 52.037 0.008 0.000 0.761 14 A CB -0.846 18.158 19.000 0.008 0.000 0.962 14 A HN 1.025 nan 8.150 nan 0.000 0.512 15 G N 1.578 110.382 108.800 0.007 0.000 2.213 15 G HA2 0.005 3.961 3.960 -0.007 0.000 0.236 15 G HA3 0.005 3.961 3.960 -0.007 0.000 0.236 15 G C 1.000 175.898 174.900 -0.003 0.000 0.991 15 G CA 0.465 45.566 45.100 0.002 0.000 0.629 15 G HN 1.952 nan 8.290 nan 0.000 0.517 16 G N -0.102 108.693 108.800 -0.008 0.000 2.563 16 G HA2 0.709 4.665 3.960 -0.007 0.000 0.283 16 G HA3 0.709 4.665 3.960 -0.007 0.000 0.283 16 G C 0.313 175.195 174.900 -0.030 0.000 1.309 16 G CA 0.932 46.019 45.100 -0.020 0.000 1.022 16 G HN 1.721 nan 8.290 nan 0.000 0.501 17 S N -1.612 114.057 115.700 -0.051 0.000 2.599 17 S HA 0.812 5.278 4.470 -0.007 0.000 0.287 17 S C -0.937 173.594 174.600 -0.116 0.000 1.105 17 S CA -0.808 57.343 58.200 -0.082 0.000 0.899 17 S CB 1.888 65.044 63.200 -0.073 0.000 1.100 17 S HN 0.552 nan 8.310 nan 0.000 0.482 18 L N 0.560 121.676 121.223 -0.179 0.000 2.409 18 L HA 0.662 4.998 4.340 -0.007 0.000 0.255 18 L C -0.520 176.200 176.870 -0.250 0.000 1.027 18 L CA -0.838 53.880 54.840 -0.203 0.000 0.834 18 L CB 2.510 44.422 42.059 -0.245 0.000 1.426 18 L HN 0.801 nan 8.230 nan 0.000 0.411 19 R N 1.808 122.184 120.500 -0.207 0.000 2.435 19 R HA 0.596 4.932 4.340 -0.007 0.000 0.308 19 R C -1.604 174.593 176.300 -0.171 0.000 0.975 19 R CA -0.533 55.453 56.100 -0.190 0.000 0.867 19 R CB 1.076 31.308 30.300 -0.114 0.000 1.171 19 R HN 0.552 nan 8.270 nan 0.000 0.470 20 L N 2.679 123.725 121.223 -0.296 0.000 2.350 20 L HA 0.438 4.774 4.340 -0.007 0.000 0.275 20 L C 0.044 176.934 176.870 0.032 0.000 1.099 20 L CA -0.418 54.253 54.840 -0.281 0.000 0.808 20 L CB 1.799 43.360 42.059 -0.830 0.000 1.149 20 L HN 0.622 nan 8.230 nan 0.000 0.442 21 S N 0.659 116.474 115.700 0.192 0.000 2.638 21 S HA 0.613 5.079 4.470 -0.007 0.000 0.302 21 S C -1.104 173.669 174.600 0.288 0.000 1.096 21 S CA -0.609 57.727 58.200 0.226 0.000 0.953 21 S CB 2.240 65.551 63.200 0.185 0.000 1.107 21 S HN 0.732 nan 8.310 nan 0.000 0.503 22 c N 2.090 120.731 118.600 0.069 0.000 2.716 22 c HA 0.765 5.331 4.570 -0.007 0.000 0.366 22 c C -0.654 173.366 174.090 -0.117 0.000 1.073 22 c CA -0.392 55.926 56.329 -0.019 0.000 1.260 22 c CB -0.513 41.882 42.510 -0.192 0.000 1.755 22 c HN 0.999 nan 8.230 nan 0.000 0.475 23 A N 4.655 127.429 122.820 -0.076 0.000 2.249 23 A HA 0.828 5.144 4.320 -0.007 0.000 0.314 23 A C 0.282 177.817 177.584 -0.081 0.000 1.290 23 A CA 0.278 52.268 52.037 -0.077 0.000 0.893 23 A CB 0.658 19.634 19.000 -0.040 0.000 1.165 23 A HN 1.928 nan 8.150 nan 0.000 0.530 24 A N 2.480 125.244 122.820 -0.094 0.000 2.293 24 A HA 0.872 5.188 4.320 -0.007 0.000 0.302 24 A C 0.456 177.988 177.584 -0.087 0.000 1.119 24 A CA 0.221 52.197 52.037 -0.101 0.000 0.823 24 A CB 0.569 19.500 19.000 -0.115 0.000 1.097 24 A HN 2.033 nan 8.150 nan 0.000 0.491 25 S N -0.626 115.012 115.700 -0.103 0.000 2.615 25 S HA 0.892 5.358 4.470 -0.007 0.000 0.269 25 S C 0.227 174.751 174.600 -0.128 0.000 1.161 25 S CA 0.238 58.384 58.200 -0.090 0.000 0.817 25 S CB 0.851 64.011 63.200 -0.066 0.000 1.131 25 S HN 2.747 nan 8.310 nan 0.000 0.467 26 G N 1.103 109.843 108.800 -0.100 0.000 2.545 26 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.240 26 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.240 26 G C -0.064 174.771 174.900 -0.109 0.000 1.172 26 G CA -0.205 44.824 45.100 -0.118 0.000 0.949 26 G HN 1.680 nan 8.290 nan 0.000 0.574 27 S N 2.072 117.638 115.700 -0.224 0.000 4.139 27 S HA 0.300 4.766 4.470 -0.007 0.000 0.215 27 S C 1.988 176.283 174.600 -0.508 0.000 1.390 27 S CA -0.303 57.664 58.200 -0.388 0.000 0.885 27 S CB -0.098 62.673 63.200 -0.715 0.000 1.560 27 S HN 0.492 nan 8.310 nan 0.000 0.449 28 I N 2.076 122.527 120.570 -0.199 0.000 2.208 28 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 28 I C 2.149 178.167 176.117 -0.165 0.000 1.097 28 I CA 1.321 62.533 61.300 -0.147 0.000 1.363 28 I CB -1.452 36.530 38.000 -0.029 0.000 1.051 28 I HN 0.659 nan 8.210 nan 0.000 0.413 29 F N 2.122 122.040 119.950 -0.054 0.000 2.236 29 F HA -0.203 4.320 4.527 -0.007 0.000 0.302 29 F C 2.445 178.201 175.800 -0.072 0.000 1.073 29 F CA 1.273 59.246 58.000 -0.044 0.000 1.336 29 F CB -1.541 37.448 39.000 -0.018 0.000 1.040 29 F HN 0.113 nan 8.300 nan 0.000 0.507 30 S N 0.516 115.658 115.700 -0.930 0.000 2.496 30 S HA 0.135 4.601 4.470 -0.007 0.000 0.224 30 S C 0.765 175.181 174.600 -0.307 0.000 0.996 30 S CA -0.171 57.653 58.200 -0.626 0.000 0.927 30 S CB -1.093 61.591 63.200 -0.860 0.000 0.774 30 S HN 0.373 nan 8.310 nan 0.000 0.524 31 I N 3.962 124.378 120.570 -0.257 0.000 2.581 31 I HA 0.048 4.214 4.170 -0.007 0.000 0.285 31 I C 1.084 177.146 176.117 -0.090 0.000 1.129 31 I CA -0.231 60.980 61.300 -0.149 0.000 1.397 31 I CB 0.323 38.247 38.000 -0.126 0.000 1.399 31 I HN 0.402 nan 8.210 nan 0.000 0.537 32 N N 3.354 122.012 118.700 -0.070 0.000 2.227 32 N HA 0.030 4.766 4.740 -0.007 0.000 0.196 32 N C -0.092 175.396 175.510 -0.037 0.000 1.142 32 N CA -0.120 52.904 53.050 -0.044 0.000 0.887 32 N CB 0.670 39.136 38.487 -0.035 0.000 1.022 32 N HN 0.568 nan 8.380 nan 0.000 0.500 33 S N -0.993 114.680 115.700 -0.044 0.000 2.567 33 S HA 0.608 5.074 4.470 -0.007 0.000 0.270 33 S C -1.341 173.226 174.600 -0.054 0.000 1.152 33 S CA -0.997 57.177 58.200 -0.043 0.000 0.835 33 S CB 1.333 64.510 63.200 -0.038 0.000 1.115 33 S HN 0.041 nan 8.310 nan 0.000 0.459 34 M N 2.533 122.097 119.600 -0.061 0.000 2.326 34 M HA 0.460 4.936 4.480 -0.007 0.000 0.292 34 M C -1.924 174.317 176.300 -0.097 0.000 1.081 34 M CA -0.356 54.886 55.300 -0.097 0.000 0.919 34 M CB 2.170 34.696 32.600 -0.123 0.000 1.634 34 M HN 0.943 nan 8.290 nan 0.000 0.451 35 D N 1.320 121.641 120.400 -0.131 0.000 2.547 35 D HA 0.471 5.107 4.640 -0.007 0.000 0.231 35 D C -1.725 174.493 176.300 -0.136 0.000 1.099 35 D CA -0.483 53.479 54.000 -0.064 0.000 0.901 35 D CB 1.503 42.298 40.800 -0.007 0.000 1.478 35 D HN 0.453 nan 8.370 nan 0.000 0.471 36 W N 0.966 122.328 121.300 0.102 0.000 2.469 36 W HA 0.342 4.999 4.660 -0.004 0.000 0.320 36 W C -0.339 176.264 176.519 0.140 0.000 1.086 36 W CA -0.102 57.337 57.345 0.157 0.000 1.211 36 W CB 1.466 31.057 29.460 0.220 0.000 1.298 36 W HN 0.320 nan 8.180 nan 0.000 0.525 37 D N 0.971 121.584 120.400 0.355 0.000 2.531 37 D HA 0.682 5.318 4.640 -0.007 0.000 0.244 37 D C -0.642 175.755 176.300 0.161 0.000 1.090 37 D CA -1.248 52.874 54.000 0.204 0.000 0.989 37 D CB 1.274 42.110 40.800 0.061 0.000 1.433 37 D HN 0.439 nan 8.370 nan 0.000 0.492 38 R N -0.883 119.600 120.500 -0.028 0.000 2.888 38 R HA 0.729 5.065 4.340 -0.007 0.000 0.264 38 R C -1.219 175.044 176.300 -0.062 0.000 1.045 38 R CA -1.058 54.900 56.100 -0.238 0.000 0.962 38 R CB 1.626 31.448 30.300 -0.796 0.000 1.210 38 R HN 0.562 nan 8.270 nan 0.000 0.479 39 Q N 0.842 120.619 119.800 -0.039 0.000 2.281 39 Q HA 0.525 4.861 4.340 -0.007 0.000 0.263 39 Q C -1.988 174.020 176.000 0.012 0.000 0.989 39 Q CA -0.545 55.279 55.803 0.036 0.000 0.852 39 Q CB 2.518 31.361 28.738 0.175 0.000 1.337 39 Q HN 0.850 nan 8.270 nan 0.000 0.418 40 A N 4.349 127.170 122.820 0.003 0.000 2.325 40 A HA 0.813 5.129 4.320 -0.007 0.000 0.333 40 A C -2.541 175.057 177.584 0.022 0.000 1.155 40 A CA -1.615 50.430 52.037 0.013 0.000 0.814 40 A CB 0.643 19.648 19.000 0.009 0.000 1.206 40 A HN 0.549 nan 8.150 nan 0.000 0.482 41 P HA 0.261 nan 4.420 nan 0.000 0.262 41 P C 0.988 178.299 177.300 0.018 0.000 1.182 41 P CA 1.951 65.067 63.100 0.027 0.000 0.761 41 P CB 0.572 32.288 31.700 0.027 0.000 0.795 42 G N 1.484 110.293 108.800 0.015 0.000 2.176 42 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.253 42 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.253 42 G C 0.140 175.042 174.900 0.003 0.000 0.979 42 G CA 0.090 45.195 45.100 0.008 0.000 0.641 42 G HN 0.562 nan 8.290 nan 0.000 0.530 43 K N -0.446 119.955 120.400 0.002 0.000 2.349 43 K HA 0.559 4.875 4.320 -0.007 0.000 0.243 43 K C 0.004 176.597 176.600 -0.012 0.000 1.058 43 K CA -0.963 55.322 56.287 -0.005 0.000 0.871 43 K CB 1.030 33.528 32.500 -0.004 0.000 1.337 43 K HN 0.120 nan 8.250 nan 0.000 0.469 44 Q N 1.565 121.354 119.800 -0.019 0.000 2.293 44 Q HA 0.132 4.468 4.340 -0.007 0.000 0.251 44 Q C -0.266 175.711 176.000 -0.037 0.000 0.930 44 Q CA -0.145 55.638 55.803 -0.033 0.000 0.893 44 Q CB 1.254 29.971 28.738 -0.035 0.000 1.215 44 Q HN 0.352 nan 8.270 nan 0.000 0.425 45 R N 2.118 122.583 120.500 -0.059 0.000 2.489 45 R HA 0.000 4.336 4.340 -0.007 0.000 0.287 45 R C -0.427 175.832 176.300 -0.068 0.000 1.053 45 R CA 0.339 56.396 56.100 -0.071 0.000 1.036 45 R CB 0.444 30.657 30.300 -0.146 0.000 0.966 45 R HN 0.683 nan 8.270 nan 0.000 0.432 46 E N 3.968 124.141 120.200 -0.045 0.000 2.293 46 E HA 0.215 4.561 4.350 -0.007 0.000 0.270 46 E C -1.264 175.337 176.600 0.002 0.000 0.879 46 E CA -1.109 55.274 56.400 -0.028 0.000 0.756 46 E CB 1.293 30.983 29.700 -0.016 0.000 1.208 46 E HN 0.269 nan 8.360 nan 0.000 0.428 47 L N 2.995 124.224 121.223 0.010 0.000 2.453 47 L HA 0.027 4.363 4.340 -0.007 0.000 0.272 47 L C 0.320 177.254 176.870 0.107 0.000 1.182 47 L CA 0.558 55.429 54.840 0.051 0.000 0.858 47 L CB 1.399 43.474 42.059 0.026 0.000 1.120 47 L HN 0.777 nan 8.230 nan 0.000 0.474 48 V N 3.574 123.605 119.914 0.195 0.000 2.743 48 V HA 0.555 4.671 4.120 -0.007 0.000 0.237 48 V C 0.478 176.765 176.094 0.322 0.000 1.113 48 V CA 0.790 63.262 62.300 0.287 0.000 1.141 48 V CB 0.193 32.282 31.823 0.444 0.000 0.873 48 V HN 0.878 nan 8.190 nan 0.000 0.486 49 A N -1.079 121.937 122.820 0.326 0.000 2.610 49 A HA 0.762 5.078 4.320 -0.007 0.000 0.291 49 A C -0.833 176.835 177.584 0.140 0.000 1.086 49 A CA -0.266 51.915 52.037 0.241 0.000 0.677 49 A CB 1.880 21.138 19.000 0.431 0.000 1.278 49 A HN 0.090 nan 8.150 nan 0.000 0.414 50 T N 0.941 115.476 114.554 -0.030 0.000 2.993 50 T HA 0.587 4.933 4.350 -0.007 0.000 0.312 50 T C -1.319 173.339 174.700 -0.071 0.000 1.115 50 T CA -0.122 61.960 62.100 -0.030 0.000 1.027 50 T CB 1.254 70.092 68.868 -0.050 0.000 1.116 50 T HN 0.788 nan 8.240 nan 0.000 0.464 51 I N 3.475 124.031 120.570 -0.023 0.000 2.439 51 I HA 0.475 4.641 4.170 -0.007 0.000 0.285 51 I C 0.510 176.615 176.117 -0.020 0.000 1.021 51 I CA -0.382 60.907 61.300 -0.018 0.000 1.091 51 I CB 1.482 39.499 38.000 0.029 0.000 1.242 51 I HN 0.803 nan 8.210 nan 0.000 0.439 52 T N 2.039 116.580 114.554 -0.022 0.000 2.816 52 T HA 0.160 4.506 4.350 -0.007 0.000 0.282 52 T C 1.377 176.071 174.700 -0.010 0.000 0.993 52 T CA 0.065 62.153 62.100 -0.019 0.000 0.994 52 T CB 1.393 70.250 68.868 -0.018 0.000 1.025 52 T HN 0.698 nan 8.240 nan 0.000 0.529 53 S N 0.135 115.829 115.700 -0.010 0.000 2.442 53 S HA 0.015 4.481 4.470 -0.007 0.000 0.236 53 S C 2.211 176.816 174.600 0.007 0.000 1.007 53 S CA 0.741 58.939 58.200 -0.003 0.000 0.965 53 S CB -1.204 61.994 63.200 -0.004 0.000 0.773 53 S HN 1.049 nan 8.310 nan 0.000 0.504 54 G N 0.817 109.621 108.800 0.006 0.000 2.484 54 G HA2 0.360 4.316 3.960 -0.007 0.000 0.218 54 G HA3 0.360 4.316 3.960 -0.007 0.000 0.218 54 G C 1.142 176.051 174.900 0.015 0.000 1.130 54 G CA 0.238 45.345 45.100 0.011 0.000 0.784 54 G HN 1.423 nan 8.290 nan 0.000 0.543 55 G N -1.034 107.774 108.800 0.013 0.000 2.179 55 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.220 55 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.220 55 G C 0.493 175.403 174.900 0.016 0.000 0.990 55 G CA 0.535 45.648 45.100 0.022 0.000 0.646 55 G HN 0.916 nan 8.290 nan 0.000 0.517 56 S N 1.665 117.367 115.700 0.004 0.000 2.525 56 S HA 0.502 4.968 4.470 -0.007 0.000 0.285 56 S C 0.932 175.510 174.600 -0.036 0.000 1.283 56 S CA 1.107 59.303 58.200 -0.007 0.000 1.072 56 S CB 0.215 63.410 63.200 -0.010 0.000 0.867 56 S HN 1.340 nan 8.310 nan 0.000 0.492 57 T N 2.819 117.339 114.554 -0.056 0.000 2.925 57 T HA 0.602 4.948 4.350 -0.007 0.000 0.285 57 T C -0.555 173.985 174.700 -0.268 0.000 1.021 57 T CA -1.019 60.975 62.100 -0.177 0.000 1.042 57 T CB 1.306 70.070 68.868 -0.173 0.000 1.037 57 T HN 0.584 nan 8.240 nan 0.000 0.481 58 N N 0.486 118.918 118.700 -0.448 0.000 2.260 58 N HA 0.520 5.256 4.740 -0.007 0.000 0.293 58 N C -2.267 172.959 175.510 -0.473 0.000 1.058 58 N CA -0.678 52.175 53.050 -0.328 0.000 0.824 58 N CB 1.364 39.767 38.487 -0.140 0.000 1.551 58 N HN 0.692 nan 8.380 nan 0.000 0.475 59 Y N 1.021 121.356 120.300 0.060 0.000 2.406 59 Y HA 0.659 5.205 4.550 -0.006 0.000 0.340 59 Y C 0.285 176.205 175.900 0.034 0.000 0.975 59 Y CA -1.147 56.992 58.100 0.064 0.000 1.056 59 Y CB 1.891 40.383 38.460 0.055 0.000 1.210 59 Y HN 0.643 nan 8.280 nan 0.000 0.448 60 A N 1.348 124.287 122.820 0.198 0.000 2.483 60 A HA 0.055 4.371 4.320 -0.007 0.000 0.238 60 A C 1.218 178.833 177.584 0.051 0.000 1.070 60 A CA 0.389 52.483 52.037 0.096 0.000 0.770 60 A CB 0.108 19.152 19.000 0.074 0.000 1.008 60 A HN 0.972 nan 8.150 nan 0.000 0.497 61 D N 0.894 121.305 120.400 0.019 0.000 2.149 61 D HA -0.183 4.453 4.640 -0.007 0.000 0.198 61 D C 2.014 178.282 176.300 -0.053 0.000 0.990 61 D CA 2.243 56.238 54.000 -0.009 0.000 0.839 61 D CB 0.056 40.851 40.800 -0.008 0.000 0.948 61 D HN 0.579 nan 8.370 nan 0.000 0.460 62 S N -0.826 114.833 115.700 -0.068 0.000 2.453 62 S HA -0.105 4.361 4.470 -0.007 0.000 0.231 62 S C 1.955 176.411 174.600 -0.239 0.000 1.005 62 S CA 1.012 59.142 58.200 -0.117 0.000 0.949 62 S CB -0.086 63.061 63.200 -0.089 0.000 0.774 62 S HN 0.322 nan 8.310 nan 0.000 0.510 63 V N -1.064 118.679 119.914 -0.286 0.000 3.612 63 V HA 0.329 4.444 4.120 -0.007 0.000 0.268 63 V C 0.567 176.421 176.094 -0.400 0.000 1.365 63 V CA -0.351 61.590 62.300 -0.598 0.000 1.044 63 V CB -0.787 30.592 31.823 -0.740 0.000 0.820 63 V HN 0.509 nan 8.190 nan 0.000 0.444 64 K N 1.595 121.870 120.400 -0.207 0.000 2.489 64 K HA 0.416 4.732 4.320 -0.007 0.000 0.278 64 K C 1.128 177.599 176.600 -0.216 0.000 1.000 64 K CA 0.840 57.004 56.287 -0.205 0.000 1.012 64 K CB 0.426 32.895 32.500 -0.053 0.000 0.903 64 K HN 0.874 nan 8.250 nan 0.000 0.485 65 G N 3.113 111.760 108.800 -0.256 0.000 2.284 65 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.247 65 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.247 65 G C 1.082 175.909 174.900 -0.121 0.000 1.012 65 G CA 0.421 45.425 45.100 -0.160 0.000 0.618 65 G HN 0.709 nan 8.290 nan 0.000 0.521 66 R N -1.131 119.291 120.500 -0.131 0.000 2.195 66 R HA 0.363 4.699 4.340 -0.007 0.000 0.197 66 R C 0.305 176.741 176.300 0.226 0.000 0.990 66 R CA 0.367 56.463 56.100 -0.007 0.000 1.048 66 R CB 0.260 30.517 30.300 -0.072 0.000 0.997 66 R HN 0.280 nan 8.270 nan 0.000 0.502 67 F N 0.909 120.755 119.950 -0.173 0.000 2.458 67 F HA 0.409 4.931 4.527 -0.008 0.000 0.330 67 F C 0.229 175.887 175.800 -0.236 0.000 1.082 67 F CA -1.183 56.725 58.000 -0.154 0.000 0.995 67 F CB 1.871 40.828 39.000 -0.072 0.000 1.170 67 F HN -0.288 nan 8.300 nan 0.000 0.478 68 T N 3.933 118.537 114.554 0.084 0.000 2.879 68 T HA 0.472 4.818 4.350 -0.007 0.000 0.290 68 T C -0.531 174.329 174.700 0.266 0.000 0.993 68 T CA -0.410 61.765 62.100 0.124 0.000 0.975 68 T CB 1.739 70.646 68.868 0.065 0.000 0.981 68 T HN 0.474 nan 8.240 nan 0.000 0.439 69 I N 3.510 124.367 120.570 0.478 0.000 2.428 69 I HA 0.670 4.835 4.170 -0.007 0.000 0.296 69 I C 0.041 176.328 176.117 0.284 0.000 0.985 69 I CA 0.155 61.676 61.300 0.367 0.000 1.260 69 I CB 0.793 39.004 38.000 0.352 0.000 1.389 69 I HN 0.860 nan 8.210 nan 0.000 0.484 70 S N 7.007 122.875 115.700 0.281 0.000 2.643 70 S HA 0.647 5.113 4.470 -0.007 0.000 0.270 70 S C -0.952 173.821 174.600 0.288 0.000 1.166 70 S CA -0.999 57.351 58.200 0.250 0.000 0.815 70 S CB 2.079 65.411 63.200 0.220 0.000 1.139 70 S HN 0.796 nan 8.310 nan 0.000 0.472 71 R N -0.124 120.524 120.500 0.247 0.000 2.725 71 R HA 0.608 4.944 4.340 -0.007 0.000 0.277 71 R C -2.320 174.107 176.300 0.212 0.000 0.987 71 R CA -0.397 55.810 56.100 0.179 0.000 0.901 71 R CB 1.830 32.194 30.300 0.105 0.000 1.207 71 R HN 0.765 nan 8.270 nan 0.000 0.463 72 D N 2.164 122.667 120.400 0.171 0.000 2.330 72 D HA 0.192 4.828 4.640 -0.007 0.000 0.249 72 D C -0.386 175.963 176.300 0.082 0.000 1.306 72 D CA -0.368 53.729 54.000 0.162 0.000 0.956 72 D CB 0.989 41.955 40.800 0.277 0.000 1.261 72 D HN 0.498 nan 8.370 nan 0.000 0.544 73 N N 1.546 120.283 118.700 0.061 0.000 2.381 73 N HA -0.084 4.652 4.740 -0.007 0.000 0.182 73 N C 1.641 177.172 175.510 0.034 0.000 1.025 73 N CA 0.910 53.982 53.050 0.037 0.000 0.888 73 N CB 0.143 38.651 38.487 0.035 0.000 0.965 73 N HN 0.516 nan 8.380 nan 0.000 0.438 74 A N 1.446 124.292 122.820 0.044 0.000 1.858 74 A HA -0.119 4.197 4.320 -0.007 0.000 0.216 74 A C 1.906 179.511 177.584 0.035 0.000 1.190 74 A CA 1.380 53.441 52.037 0.039 0.000 0.617 74 A CB -0.255 18.770 19.000 0.043 0.000 0.827 74 A HN 0.244 nan 8.150 nan 0.000 0.443 75 K N -0.679 119.748 120.400 0.046 0.000 2.444 75 K HA 0.071 4.387 4.320 -0.007 0.000 0.193 75 K C -0.258 176.347 176.600 0.008 0.000 1.024 75 K CA 0.156 56.465 56.287 0.038 0.000 1.077 75 K CB 0.114 32.657 32.500 0.071 0.000 0.833 75 K HN 0.388 nan 8.250 nan 0.000 0.517 76 N N 2.021 120.721 118.700 0.001 0.000 2.727 76 N HA -0.136 4.600 4.740 -0.007 0.000 0.249 76 N C -0.865 174.605 175.510 -0.067 0.000 1.048 76 N CA 1.689 54.722 53.050 -0.027 0.000 0.714 76 N CB -1.307 37.163 38.487 -0.028 0.000 0.959 76 N HN 0.534 nan 8.380 nan 0.000 0.544 77 T N -3.857 110.641 114.554 -0.093 0.000 2.907 77 T HA 0.765 5.111 4.350 -0.007 0.000 0.292 77 T C 0.168 174.689 174.700 -0.300 0.000 1.043 77 T CA -0.516 61.451 62.100 -0.221 0.000 1.003 77 T CB 2.785 71.468 68.868 -0.308 0.000 1.084 77 T HN 0.193 nan 8.240 nan 0.000 0.483 78 V N 0.005 119.716 119.914 -0.338 0.000 2.919 78 V HA 0.892 5.008 4.120 -0.007 0.000 0.316 78 V C -1.749 174.192 176.094 -0.256 0.000 1.077 78 V CA -1.261 60.918 62.300 -0.201 0.000 0.977 78 V CB 1.214 33.024 31.823 -0.022 0.000 1.039 78 V HN 0.976 nan 8.190 nan 0.000 0.441 79 Y N 2.168 122.647 120.300 0.297 0.000 2.512 79 Y HA 0.793 5.340 4.550 -0.005 0.000 0.348 79 Y C -0.616 175.384 175.900 0.167 0.000 0.990 79 Y CA -0.952 57.286 58.100 0.231 0.000 1.033 79 Y CB 2.250 40.764 38.460 0.091 0.000 1.259 79 Y HN 0.732 nan 8.280 nan 0.000 0.461 80 L N 2.824 124.045 121.223 -0.004 0.000 2.345 80 L HA 0.494 4.829 4.340 -0.007 0.000 0.274 80 L C -0.949 175.717 176.870 -0.340 0.000 0.999 80 L CA -0.652 53.991 54.840 -0.328 0.000 0.849 80 L CB 1.329 42.751 42.059 -1.062 0.000 1.220 80 L HN 0.649 nan 8.230 nan 0.000 0.422 81 Q N 5.042 124.727 119.800 -0.192 0.000 2.337 81 Q HA 0.466 4.802 4.340 -0.007 0.000 0.255 81 Q C -1.217 174.606 176.000 -0.296 0.000 0.997 81 Q CA 0.359 56.040 55.803 -0.202 0.000 0.925 81 Q CB 0.789 29.471 28.738 -0.093 0.000 1.212 81 Q HN 0.632 nan 8.270 nan 0.000 0.436 82 M N 4.149 123.482 119.600 -0.444 0.000 2.061 82 M HA 0.417 4.893 4.480 -0.007 0.000 0.346 82 M C -0.751 175.451 176.300 -0.162 0.000 1.112 82 M CA -0.608 54.355 55.300 -0.561 0.000 1.021 82 M CB 0.935 32.957 32.600 -0.963 0.000 1.530 82 M HN 0.457 nan 8.290 nan 0.000 0.437 83 N N 0.667 119.392 118.700 0.041 0.000 2.404 83 N HA 0.421 5.157 4.740 -0.007 0.000 0.297 83 N C -0.184 175.381 175.510 0.093 0.000 1.163 83 N CA -0.450 52.622 53.050 0.037 0.000 0.864 83 N CB 1.731 40.228 38.487 0.018 0.000 1.247 83 N HN 0.633 nan 8.380 nan 0.000 0.510 84 S N -0.500 115.225 115.700 0.042 0.000 3.682 84 S HA -0.186 4.280 4.470 -0.007 0.000 0.354 84 S C 0.152 174.790 174.600 0.064 0.000 1.034 84 S CA 0.111 58.333 58.200 0.037 0.000 1.084 84 S CB -1.746 61.466 63.200 0.020 0.000 0.903 84 S HN 0.429 nan 8.310 nan 0.000 0.470 85 L N 0.771 122.037 121.223 0.072 0.000 2.485 85 L HA 0.156 4.492 4.340 -0.007 0.000 0.275 85 L C 0.803 177.712 176.870 0.065 0.000 1.207 85 L CA 0.755 55.656 54.840 0.101 0.000 0.855 85 L CB 0.358 42.450 42.059 0.055 0.000 1.114 85 L HN 0.248 nan 8.230 nan 0.000 0.485 86 K N 3.803 124.248 120.400 0.076 0.000 2.281 86 K HA 0.362 4.678 4.320 -0.007 0.000 0.242 86 K C -1.845 174.789 176.600 0.057 0.000 0.971 86 K CA -1.660 54.655 56.287 0.047 0.000 0.834 86 K CB 1.351 33.867 32.500 0.027 0.000 1.181 86 K HN 0.136 nan 8.250 nan 0.000 0.435 87 P HA -0.201 nan 4.420 nan 0.000 0.216 87 P C 0.295 177.626 177.300 0.052 0.000 1.150 87 P CA 1.346 64.471 63.100 0.041 0.000 0.843 87 P CB 0.269 31.985 31.700 0.027 0.000 0.787 88 E N -0.492 119.735 120.200 0.044 0.000 2.233 88 E HA -0.188 4.158 4.350 -0.007 0.000 0.199 88 E C 1.374 178.022 176.600 0.080 0.000 1.004 88 E CA 1.199 57.625 56.400 0.044 0.000 0.819 88 E CB -0.994 28.720 29.700 0.023 0.000 0.738 88 E HN 0.361 nan 8.360 nan 0.000 0.478 89 D N -0.167 120.310 120.400 0.128 0.000 2.363 89 D HA -0.024 4.612 4.640 -0.007 0.000 0.220 89 D C -0.087 176.372 176.300 0.264 0.000 0.994 89 D CA 0.448 54.595 54.000 0.245 0.000 0.890 89 D CB -0.145 40.853 40.800 0.330 0.000 0.906 89 D HN 0.048 nan 8.370 nan 0.000 0.530 90 T N 1.461 116.109 114.554 0.157 0.000 2.817 90 T HA 0.439 4.785 4.350 -0.007 0.000 0.295 90 T C 0.218 174.987 174.700 0.115 0.000 0.958 90 T CA 0.033 62.216 62.100 0.138 0.000 1.157 90 T CB 0.738 69.654 68.868 0.080 0.000 0.898 90 T HN 0.149 nan 8.240 nan 0.000 0.536 91 A N 3.135 126.045 122.820 0.149 0.000 2.522 91 A HA 0.567 4.883 4.320 -0.007 0.000 0.291 91 A C -1.077 176.540 177.584 0.054 0.000 1.039 91 A CA -0.820 51.229 52.037 0.021 0.000 0.643 91 A CB 0.776 19.667 19.000 -0.182 0.000 1.310 91 A HN 0.537 nan 8.150 nan 0.000 0.436 92 V N 1.538 121.422 119.914 -0.050 0.000 2.432 92 V HA 0.340 4.456 4.120 -0.007 0.000 0.271 92 V C -0.992 174.962 176.094 -0.233 0.000 1.046 92 V CA 0.141 62.375 62.300 -0.110 0.000 0.945 92 V CB 0.159 31.851 31.823 -0.218 0.000 0.992 92 V HN 0.625 nan 8.190 nan 0.000 0.471 93 Y N 4.926 125.139 120.300 -0.145 0.000 2.341 93 Y HA 0.514 5.061 4.550 -0.005 0.000 0.340 93 Y C -0.127 175.812 175.900 0.064 0.000 0.997 93 Y CA -0.544 57.585 58.100 0.049 0.000 1.149 93 Y CB 0.782 39.287 38.460 0.074 0.000 1.171 93 Y HN 0.531 nan 8.280 nan 0.000 0.494 94 Y N 1.608 122.128 120.300 0.367 0.000 2.360 94 Y HA 0.421 4.967 4.550 -0.006 0.000 0.337 94 Y C 0.119 176.094 175.900 0.126 0.000 1.039 94 Y CA -1.056 57.196 58.100 0.254 0.000 1.109 94 Y CB 1.222 39.762 38.460 0.132 0.000 1.201 94 Y HN 0.583 nan 8.280 nan 0.000 0.458 95 c N 4.125 122.723 118.600 -0.004 0.000 2.369 95 c HA 0.590 5.156 4.570 -0.007 0.000 0.358 95 c C -0.220 173.797 174.090 -0.121 0.000 1.274 95 c CA -0.352 55.667 56.329 -0.518 0.000 1.935 95 c CB -0.975 41.066 42.510 -0.782 0.000 2.431 95 c HN 0.982 nan 8.230 nan 0.000 0.545 96 N N 3.148 121.754 118.700 -0.156 0.000 2.249 96 N HA 0.704 5.440 4.740 -0.007 0.000 0.296 96 N C -1.118 174.370 175.510 -0.037 0.000 1.051 96 N CA -0.227 52.829 53.050 0.010 0.000 0.815 96 N CB 1.899 40.375 38.487 -0.017 0.000 1.487 96 N HN 0.902 nan 8.380 nan 0.000 0.475 97 A N 2.832 125.678 122.820 0.043 0.000 2.285 97 A HA 0.400 4.716 4.320 -0.007 0.000 0.310 97 A C -0.762 176.854 177.584 0.053 0.000 1.266 97 A CA -0.722 51.322 52.037 0.011 0.000 0.832 97 A CB 0.076 19.072 19.000 -0.006 0.000 1.163 97 A HN 0.816 nan 8.150 nan 0.000 0.499 98 N N 2.303 121.004 118.700 0.001 0.000 2.415 98 N HA 0.377 5.113 4.740 -0.007 0.000 0.246 98 N C -0.196 175.303 175.510 -0.019 0.000 1.078 98 N CA -0.183 52.864 53.050 -0.005 0.000 0.942 98 N CB 0.771 39.241 38.487 -0.030 0.000 1.140 98 N HN 0.602 nan 8.380 nan 0.000 0.501 99 V N 1.112 121.027 119.914 0.002 0.000 2.716 99 V HA 0.504 4.620 4.120 -0.007 0.000 0.304 99 V C 0.242 176.287 176.094 -0.081 0.000 1.053 99 V CA -0.981 61.284 62.300 -0.058 0.000 0.984 99 V CB 1.355 33.152 31.823 -0.044 0.000 1.021 99 V HN 0.536 nan 8.190 nan 0.000 0.467 100 K N 2.217 122.539 120.400 -0.130 0.000 2.201 100 K HA 0.493 4.809 4.320 -0.007 0.000 0.278 100 K C 0.240 176.726 176.600 -0.190 0.000 1.027 100 K CA -0.138 56.081 56.287 -0.113 0.000 0.909 100 K CB 1.174 33.628 32.500 -0.076 0.000 1.062 100 K HN 1.126 nan 8.250 nan 0.000 0.465 101 T N -0.243 114.229 114.554 -0.137 0.000 2.881 101 T HA 0.200 4.546 4.350 -0.007 0.000 0.278 101 T C 0.997 175.640 174.700 -0.096 0.000 0.982 101 T CA -0.614 61.374 62.100 -0.188 0.000 0.989 101 T CB 0.501 69.330 68.868 -0.064 0.000 1.058 101 T HN 0.785 nan 8.240 nan 0.000 0.529 102 W N 0.005 121.347 121.300 0.070 0.000 2.468 102 W HA 0.165 4.821 4.660 -0.006 0.000 0.262 102 W C 2.526 179.073 176.519 0.046 0.000 1.241 102 W CA 0.046 57.431 57.345 0.068 0.000 1.232 102 W CB -0.259 29.240 29.460 0.065 0.000 1.124 102 W HN 0.870 nan 8.180 nan 0.000 0.597 103 A N -0.187 122.767 122.820 0.223 0.000 2.072 103 A HA 0.381 4.697 4.320 -0.007 0.000 0.216 103 A C 1.929 179.572 177.584 0.098 0.000 1.156 103 A CA 1.238 53.360 52.037 0.141 0.000 0.701 103 A CB -0.675 18.386 19.000 0.101 0.000 0.816 103 A HN 0.539 nan 8.150 nan 0.000 0.458 104 G N -2.142 106.707 108.800 0.081 0.000 2.163 104 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.213 104 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.213 104 G C 0.191 175.106 174.900 0.025 0.000 0.991 104 G CA 0.228 45.360 45.100 0.053 0.000 0.653 104 G HN 0.352 nan 8.290 nan 0.000 0.518 105 M N 0.833 120.443 119.600 0.017 0.000 2.513 105 M HA 0.626 5.102 4.480 -0.007 0.000 0.291 105 M C 0.979 177.267 176.300 -0.019 0.000 1.190 105 M CA 0.055 55.354 55.300 -0.001 0.000 0.960 105 M CB 1.293 33.893 32.600 -0.000 0.000 1.517 105 M HN 0.388 nan 8.290 nan 0.000 0.499 106 T N -0.696 113.841 114.554 -0.027 0.000 2.942 106 T HA 0.850 5.196 4.350 -0.007 0.000 0.289 106 T C -0.847 173.821 174.700 -0.052 0.000 1.044 106 T CA -0.885 61.191 62.100 -0.040 0.000 1.023 106 T CB 2.294 71.140 68.868 -0.037 0.000 1.123 106 T HN 0.752 nan 8.240 nan 0.000 0.512 107 R N 0.526 120.988 120.500 -0.064 0.000 2.594 107 R HA 0.514 4.850 4.340 -0.007 0.000 0.265 107 R C -2.341 173.886 176.300 -0.121 0.000 1.070 107 R CA -0.380 55.649 56.100 -0.118 0.000 0.909 107 R CB 1.438 31.641 30.300 -0.162 0.000 1.243 107 R HN 0.687 nan 8.270 nan 0.000 0.455 108 D N 2.955 123.280 120.400 -0.124 0.000 2.233 108 D HA 0.297 4.933 4.640 -0.007 0.000 0.240 108 D C -0.845 175.433 176.300 -0.036 0.000 1.074 108 D CA 0.222 54.235 54.000 0.022 0.000 0.838 108 D CB 0.875 41.733 40.800 0.096 0.000 1.124 108 D HN 0.371 nan 8.370 nan 0.000 0.475 109 Y N 1.150 121.546 120.300 0.160 0.000 2.409 109 Y HA 0.587 5.133 4.550 -0.007 0.000 0.339 109 Y C -0.098 175.922 175.900 0.200 0.000 1.033 109 Y CA -0.995 57.127 58.100 0.037 0.000 1.094 109 Y CB 1.472 39.874 38.460 -0.097 0.000 1.210 109 Y HN 0.436 nan 8.280 nan 0.000 0.456 110 W N 0.501 121.838 121.300 0.061 0.000 3.137 110 W HA 0.817 5.472 4.660 -0.007 0.000 0.324 110 W C -0.789 175.761 176.519 0.052 0.000 1.253 110 W CA -1.703 55.651 57.345 0.016 0.000 1.183 110 W CB 0.545 29.988 29.460 -0.029 0.000 1.424 110 W HN 0.752 nan 8.180 nan 0.000 0.566 111 G N 0.140 109.088 108.800 0.247 0.000 2.532 111 G HA2 0.306 4.262 3.960 -0.007 0.000 0.291 111 G HA3 0.306 4.262 3.960 -0.007 0.000 0.291 111 G C -0.032 175.049 174.900 0.301 0.000 1.349 111 G CA -0.735 44.458 45.100 0.154 0.000 1.038 111 G HN 0.726 nan 8.290 nan 0.000 0.518 112 Q N -0.741 119.177 119.800 0.198 0.000 2.378 112 Q HA 0.268 4.604 4.340 -0.007 0.000 0.205 112 Q C 1.217 177.336 176.000 0.199 0.000 0.954 112 Q CA 0.653 56.592 55.803 0.226 0.000 0.901 112 Q CB 0.123 28.929 28.738 0.114 0.000 0.981 112 Q HN 0.995 nan 8.270 nan 0.000 0.483 113 G N 0.306 109.173 108.800 0.110 0.000 2.663 113 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.686 113 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.686 113 G C -0.806 174.065 174.900 -0.047 0.000 1.288 113 G CA -0.355 44.649 45.100 -0.160 0.000 0.836 113 G HN 0.056 nan 8.290 nan 0.000 0.584 114 T N -0.576 113.966 114.554 -0.021 0.000 2.928 114 T HA 0.567 4.913 4.350 -0.007 0.000 0.296 114 T C -0.198 174.524 174.700 0.037 0.000 1.000 114 T CA -0.071 62.046 62.100 0.029 0.000 0.989 114 T CB 1.640 70.550 68.868 0.071 0.000 1.005 114 T HN 1.022 nan 8.240 nan 0.000 0.442 115 Q N 3.487 123.299 119.800 0.020 0.000 2.288 115 Q HA 0.542 4.877 4.340 -0.007 0.000 0.258 115 Q C -1.185 174.842 176.000 0.045 0.000 0.957 115 Q CA -0.179 55.650 55.803 0.044 0.000 0.919 115 Q CB 0.795 29.547 28.738 0.023 0.000 1.185 115 Q HN 0.524 nan 8.270 nan 0.000 0.408 116 V N 4.621 124.598 119.914 0.106 0.000 2.417 116 V HA 0.521 4.637 4.120 -0.007 0.000 0.291 116 V C -0.469 175.667 176.094 0.071 0.000 1.024 116 V CA -0.574 61.747 62.300 0.035 0.000 0.861 116 V CB 1.939 33.727 31.823 -0.059 0.000 0.985 116 V HN 0.907 nan 8.190 nan 0.000 0.436 117 T N 4.384 118.954 114.554 0.026 0.000 2.812 117 T HA 0.597 4.943 4.350 -0.007 0.000 0.282 117 T C -0.589 174.122 174.700 0.019 0.000 0.990 117 T CA -0.430 61.689 62.100 0.032 0.000 0.960 117 T CB 1.682 70.563 68.868 0.022 0.000 0.948 117 T HN 0.318 nan 8.240 nan 0.000 0.438 118 V N 3.671 123.603 119.914 0.032 0.000 2.407 118 V HA 0.514 4.630 4.120 -0.007 0.000 0.291 118 V C 0.494 176.600 176.094 0.021 0.000 1.018 118 V CA -0.884 61.431 62.300 0.024 0.000 0.842 118 V CB 1.434 33.281 31.823 0.040 0.000 0.996 118 V HN 1.072 nan 8.190 nan 0.000 0.426 119 S N 3.786 119.494 115.700 0.012 0.000 2.681 119 S HA 0.583 5.049 4.470 -0.007 0.000 0.270 119 S C 0.396 175.002 174.600 0.010 0.000 1.209 119 S CA -0.591 57.615 58.200 0.011 0.000 0.988 119 S CB 1.341 64.544 63.200 0.006 0.000 1.006 119 S HN 0.567 nan 8.310 nan 0.000 0.558 120 S N 0.000 115.705 115.700 0.008 0.000 2.498 120 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 120 S CA 0.000 58.204 58.200 0.007 0.000 1.107 120 S CB 0.000 63.203 63.200 0.006 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517