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 3lp6_1_C DATA FIRST_RESID 4 DATA SEQUENCE AGERPRVGVI MGSDSDWPVM ADAAAALAEF DIPAEVRVVS AHRTPEAMFS DATA SEQUENCE YARGAAARGL EVIIAGAGGA AHLPGMVAAA TPLPVIGVPV PLGRLDGLDS DATA SEQUENCE LLSIVQMPAG VPVATVSIGG AGNAGLLAVR MLGAANPQLR ARIVAFQDRL DATA SEQUENCE ADVVAAKDAE LQRLAGKLTR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.012 0.000 1.274 4 A CA 0.000 52.046 52.037 0.015 0.000 0.836 4 A CB 0.000 19.008 19.000 0.014 0.000 0.831 5 G N 1.390 110.196 108.800 0.011 0.000 2.198 5 G HA2 -0.187 3.773 3.960 0.000 0.000 0.257 5 G HA3 -0.187 3.773 3.960 0.000 0.000 0.257 5 G C -0.098 174.807 174.900 0.009 0.000 1.042 5 G CA 0.734 45.839 45.100 0.008 0.000 0.791 5 G HN 0.891 nan 8.290 nan 0.000 0.502 6 E N -0.405 119.802 120.200 0.012 0.000 2.280 6 E HA 0.413 4.763 4.350 0.000 0.000 0.264 6 E C 0.597 177.204 176.600 0.012 0.000 1.064 6 E CA -0.929 55.478 56.400 0.013 0.000 0.900 6 E CB 1.048 30.757 29.700 0.016 0.000 1.123 6 E HN 0.348 nan 8.360 nan 0.000 0.418 7 R N 2.304 122.810 120.500 0.010 0.000 2.389 7 R HA 0.180 4.520 4.340 0.000 0.000 0.295 7 R C -1.998 174.310 176.300 0.012 0.000 1.075 7 R CA -1.450 54.655 56.100 0.009 0.000 1.005 7 R CB -0.107 30.195 30.300 0.003 0.000 0.987 7 R HN 0.281 nan 8.270 nan 0.000 0.452 8 P HA 0.096 nan 4.420 nan 0.000 0.275 8 P C -0.431 176.879 177.300 0.016 0.000 1.227 8 P CA -0.173 62.941 63.100 0.023 0.000 0.781 8 P CB 1.000 32.721 31.700 0.035 0.000 0.906 9 R N 0.679 121.190 120.500 0.018 0.000 2.307 9 R HA 0.259 4.599 4.340 0.000 0.000 0.200 9 R C -0.023 176.286 176.300 0.014 0.000 0.893 9 R CA 0.177 56.283 56.100 0.010 0.000 1.042 9 R CB 0.592 30.896 30.300 0.008 0.000 1.059 9 R HN 0.291 nan 8.270 nan 0.000 0.530 10 V N 0.160 120.092 119.914 0.029 0.000 2.709 10 V HA 0.513 4.633 4.120 0.000 0.000 0.308 10 V C -0.141 175.995 176.094 0.071 0.000 1.062 10 V CA -1.085 61.239 62.300 0.040 0.000 0.901 10 V CB 1.908 33.749 31.823 0.031 0.000 1.003 10 V HN 0.208 nan 8.190 nan 0.000 0.425 11 G N 2.429 111.291 108.800 0.103 0.000 2.335 11 G HA2 0.574 4.534 3.960 0.000 0.000 0.316 11 G HA3 0.574 4.534 3.960 0.000 0.000 0.316 11 G C -0.971 174.000 174.900 0.119 0.000 1.129 11 G CA -0.401 44.798 45.100 0.165 0.000 0.899 11 G HN 0.551 nan 8.290 nan 0.000 0.448 12 V N 4.746 124.716 119.914 0.094 0.000 2.313 12 V HA 0.442 4.562 4.120 0.000 0.000 0.278 12 V C 0.349 176.465 176.094 0.035 0.000 1.017 12 V CA -0.513 61.834 62.300 0.078 0.000 0.823 12 V CB 0.323 32.218 31.823 0.120 0.000 1.010 12 V HN 0.728 nan 8.190 nan 0.000 0.443 13 I N 3.380 123.943 120.570 -0.012 0.000 2.957 13 I HA 0.903 5.073 4.170 0.000 0.000 0.310 13 I C -0.571 175.512 176.117 -0.057 0.000 1.063 13 I CA -0.964 60.275 61.300 -0.103 0.000 1.033 13 I CB 2.480 40.315 38.000 -0.275 0.000 1.230 13 I HN 0.650 nan 8.210 nan 0.000 0.447 14 M N 1.736 121.290 119.600 -0.076 0.000 2.534 14 M HA 0.485 4.965 4.480 0.000 0.000 0.280 14 M C -0.070 176.188 176.300 -0.069 0.000 1.217 14 M CA -0.567 54.709 55.300 -0.039 0.000 0.893 14 M CB 1.765 34.383 32.600 0.031 0.000 1.730 14 M HN 0.713 nan 8.290 nan 0.000 0.483 15 G N 0.718 109.480 108.800 -0.063 0.000 2.443 15 G HA2 0.072 4.032 3.960 0.000 0.000 0.219 15 G HA3 0.072 4.032 3.960 0.000 0.000 0.219 15 G C 0.393 175.262 174.900 -0.051 0.000 1.131 15 G CA 1.074 46.126 45.100 -0.080 0.000 0.775 15 G HN 0.821 nan 8.290 nan 0.000 0.547 16 S N -0.751 114.936 115.700 -0.022 0.000 2.556 16 S HA 0.356 4.826 4.470 0.000 0.000 0.271 16 S C 0.403 175.012 174.600 0.016 0.000 1.135 16 S CA 0.188 58.383 58.200 -0.008 0.000 0.858 16 S CB 1.712 64.914 63.200 0.003 0.000 1.114 16 S HN 0.154 nan 8.310 nan 0.000 0.468 17 D N 1.928 122.335 120.400 0.011 0.000 2.350 17 D HA -0.080 4.560 4.640 0.000 0.000 0.216 17 D C 1.593 177.955 176.300 0.103 0.000 0.968 17 D CA 1.329 55.352 54.000 0.038 0.000 0.894 17 D CB -0.490 40.302 40.800 -0.014 0.000 0.909 17 D HN 0.415 nan 8.370 nan 0.000 0.520 18 S N -0.321 115.421 115.700 0.070 0.000 2.515 18 S HA -0.097 4.373 4.470 0.000 0.000 0.231 18 S C 1.170 175.819 174.600 0.082 0.000 0.987 18 S CA 0.379 58.623 58.200 0.074 0.000 0.936 18 S CB -0.075 63.149 63.200 0.040 0.000 0.766 18 S HN 0.036 nan 8.310 nan 0.000 0.528 19 D N 0.680 121.134 120.400 0.091 0.000 2.347 19 D HA -0.023 4.617 4.640 0.000 0.000 0.215 19 D C 1.288 177.669 176.300 0.136 0.000 0.976 19 D CA 0.251 54.301 54.000 0.082 0.000 0.884 19 D CB -0.411 40.428 40.800 0.065 0.000 0.915 19 D HN 0.618 nan 8.370 nan 0.000 0.526 20 W N 2.095 123.383 121.300 -0.020 0.000 2.318 20 W HA -0.145 4.515 4.660 0.000 0.000 0.313 20 W C -1.233 175.280 176.519 -0.010 0.000 1.221 20 W CA 0.873 58.208 57.345 -0.017 0.000 1.266 20 W CB -0.949 28.501 29.460 -0.016 0.000 1.150 20 W HN 0.041 nan 8.180 nan 0.000 0.496 21 P HA -0.203 nan 4.420 nan 0.000 0.216 21 P C 1.795 178.923 177.300 -0.288 0.000 1.150 21 P CA 1.846 64.766 63.100 -0.301 0.000 0.843 21 P CB -0.253 31.380 31.700 -0.112 0.000 0.787 22 V N -1.049 118.761 119.914 -0.172 0.000 2.346 22 V HA -0.174 3.946 4.120 0.000 0.000 0.244 22 V C 2.269 178.262 176.094 -0.168 0.000 1.037 22 V CA 1.577 63.795 62.300 -0.136 0.000 1.029 22 V CB -0.958 30.828 31.823 -0.062 0.000 0.663 22 V HN 0.070 nan 8.190 nan 0.000 0.454 23 M N -0.089 119.427 119.600 -0.140 0.000 2.374 23 M HA 0.002 4.482 4.480 0.000 0.000 0.264 23 M C 2.318 178.487 176.300 -0.218 0.000 1.067 23 M CA 1.515 56.770 55.300 -0.076 0.000 1.103 23 M CB -1.534 31.128 32.600 0.105 0.000 1.402 23 M HN 0.389 nan 8.290 nan 0.000 0.444 24 A N 0.660 123.062 122.820 -0.696 0.000 2.024 24 A HA -0.189 4.131 4.320 0.000 0.000 0.220 24 A C 1.768 179.142 177.584 -0.351 0.000 1.164 24 A CA 1.850 53.313 52.037 -0.956 0.000 0.643 24 A CB -0.641 17.491 19.000 -1.446 0.000 0.806 24 A HN 0.375 nan 8.150 nan 0.000 0.451 25 D N 0.021 120.275 120.400 -0.244 0.000 2.178 25 D HA -0.016 4.624 4.640 0.000 0.000 0.201 25 D C 2.170 178.439 176.300 -0.051 0.000 0.980 25 D CA 1.324 55.254 54.000 -0.117 0.000 0.842 25 D CB -0.339 40.407 40.800 -0.089 0.000 0.948 25 D HN 0.459 nan 8.370 nan 0.000 0.472 26 A N 0.960 123.756 122.820 -0.039 0.000 1.898 26 A HA 0.003 4.323 4.320 0.000 0.000 0.216 26 A C 2.311 179.915 177.584 0.034 0.000 1.181 26 A CA 1.963 54.004 52.037 0.006 0.000 0.620 26 A CB -0.687 18.326 19.000 0.022 0.000 0.819 26 A HN 0.222 nan 8.150 nan 0.000 0.442 27 A N -0.063 122.791 122.820 0.056 0.000 1.902 27 A HA 0.146 4.466 4.320 0.000 0.000 0.217 27 A C 2.497 180.124 177.584 0.070 0.000 1.181 27 A CA 2.127 54.224 52.037 0.101 0.000 0.623 27 A CB -0.997 18.128 19.000 0.208 0.000 0.818 27 A HN 1.033 nan 8.150 nan 0.000 0.443 28 A N -0.140 122.700 122.820 0.033 0.000 1.902 28 A HA 0.164 4.484 4.320 0.000 0.000 0.217 28 A C 2.519 180.129 177.584 0.044 0.000 1.181 28 A CA 2.107 54.161 52.037 0.028 0.000 0.623 28 A CB -1.047 17.951 19.000 -0.004 0.000 0.818 28 A HN 1.065 nan 8.150 nan 0.000 0.443 29 A N -0.249 122.599 122.820 0.047 0.000 1.902 29 A HA -0.058 4.262 4.320 0.000 0.000 0.217 29 A C 2.177 179.842 177.584 0.134 0.000 1.181 29 A CA 1.538 53.623 52.037 0.079 0.000 0.623 29 A CB -0.642 18.388 19.000 0.049 0.000 0.818 29 A HN 0.473 nan 8.150 nan 0.000 0.443 30 L N -0.767 120.510 121.223 0.092 0.000 2.046 30 L HA -0.216 4.124 4.340 0.000 0.000 0.208 30 L C 3.095 180.036 176.870 0.118 0.000 1.077 30 L CA 1.161 56.061 54.840 0.100 0.000 0.747 30 L CB -0.534 41.563 42.059 0.064 0.000 0.896 30 L HN 0.435 nan 8.230 nan 0.000 0.432 31 A N -0.399 122.471 122.820 0.083 0.000 1.933 31 A HA -0.222 4.098 4.320 0.000 0.000 0.218 31 A C 2.160 179.763 177.584 0.031 0.000 1.175 31 A CA 1.546 53.618 52.037 0.058 0.000 0.628 31 A CB -0.456 18.573 19.000 0.048 0.000 0.814 31 A HN 0.449 nan 8.150 nan 0.000 0.444 32 E N -1.430 118.777 120.200 0.011 0.000 2.160 32 E HA -0.184 4.166 4.350 0.000 0.000 0.195 32 E C 0.603 177.034 176.600 -0.281 0.000 0.991 32 E CA 1.119 57.443 56.400 -0.128 0.000 0.810 32 E CB -0.197 29.402 29.700 -0.168 0.000 0.742 32 E HN 0.760 nan 8.360 nan 0.000 0.466 33 F N 0.360 120.281 119.950 -0.047 0.000 2.641 33 F HA 0.091 4.618 4.527 0.000 0.000 0.302 33 F C 0.080 175.866 175.800 -0.024 0.000 1.098 33 F CA -0.125 57.846 58.000 -0.048 0.000 1.318 33 F CB 0.574 39.521 39.000 -0.088 0.000 1.035 33 F HN -0.193 nan 8.300 nan 0.000 0.551 34 D N 0.948 121.404 120.400 0.093 0.000 2.837 34 D HA -0.183 4.458 4.640 0.000 0.000 0.230 34 D C -0.281 176.063 176.300 0.073 0.000 1.152 34 D CA 0.588 54.627 54.000 0.065 0.000 0.736 34 D CB -1.005 39.822 40.800 0.045 0.000 1.084 34 D HN 0.105 nan 8.370 nan 0.000 0.429 35 I N 0.824 121.446 120.570 0.088 0.000 2.304 35 I HA 0.218 4.388 4.170 0.000 0.000 0.291 35 I C -1.881 174.266 176.117 0.050 0.000 1.018 35 I CA -1.898 59.439 61.300 0.061 0.000 1.260 35 I CB 0.615 38.646 38.000 0.052 0.000 1.390 35 I HN -0.315 nan 8.210 nan 0.000 0.475 36 P HA 0.311 nan 4.420 nan 0.000 0.271 36 P C -0.686 176.638 177.300 0.040 0.000 1.220 36 P CA -0.073 63.049 63.100 0.037 0.000 0.768 36 P CB 0.906 32.623 31.700 0.028 0.000 0.848 37 A N 2.567 125.415 122.820 0.048 0.000 2.539 37 A HA 0.633 4.953 4.320 0.000 0.000 0.296 37 A C -0.773 176.846 177.584 0.059 0.000 1.073 37 A CA -0.677 51.394 52.037 0.057 0.000 0.700 37 A CB 1.400 20.441 19.000 0.067 0.000 1.296 37 A HN 0.583 nan 8.150 nan 0.000 0.405 38 E N -0.064 120.175 120.200 0.066 0.000 2.221 38 E HA 0.704 5.054 4.350 0.000 0.000 0.268 38 E C -0.711 175.921 176.600 0.052 0.000 0.933 38 E CA -0.972 55.461 56.400 0.056 0.000 0.809 38 E CB 2.012 31.754 29.700 0.070 0.000 1.190 38 E HN 0.984 nan 8.360 nan 0.000 0.406 39 V N -0.052 119.862 119.914 -0.000 0.000 2.487 39 V HA 0.734 4.854 4.120 0.000 0.000 0.298 39 V C -0.759 175.268 176.094 -0.111 0.000 1.028 39 V CA -0.897 61.380 62.300 -0.039 0.000 0.860 39 V CB 1.333 33.093 31.823 -0.105 0.000 0.991 39 V HN 0.652 nan 8.190 nan 0.000 0.427 40 R N 2.906 123.333 120.500 -0.120 0.000 2.771 40 R HA 0.718 5.058 4.340 0.000 0.000 0.274 40 R C -1.466 174.729 176.300 -0.176 0.000 0.987 40 R CA -0.846 55.153 56.100 -0.169 0.000 0.908 40 R CB 2.384 32.539 30.300 -0.242 0.000 1.213 40 R HN 0.648 nan 8.270 nan 0.000 0.468 41 V N 2.038 121.852 119.914 -0.166 0.000 2.350 41 V HA 0.390 4.510 4.120 0.000 0.000 0.276 41 V C -0.271 175.722 176.094 -0.168 0.000 1.028 41 V CA -0.622 61.594 62.300 -0.141 0.000 0.860 41 V CB 1.570 33.329 31.823 -0.107 0.000 0.990 41 V HN 0.401 nan 8.190 nan 0.000 0.453 42 V N 4.016 123.815 119.914 -0.192 0.000 2.488 42 V HA 0.382 4.502 4.120 0.000 0.000 0.293 42 V C -0.059 175.931 176.094 -0.173 0.000 1.027 42 V CA -0.294 61.877 62.300 -0.216 0.000 0.862 42 V CB 1.947 33.554 31.823 -0.359 0.000 1.008 42 V HN 0.805 nan 8.190 nan 0.000 0.428 43 S N 3.364 118.979 115.700 -0.141 0.000 2.422 43 S HA 0.620 5.090 4.470 0.000 0.000 0.308 43 S C 1.193 175.687 174.600 -0.178 0.000 1.097 43 S CA 0.195 58.311 58.200 -0.140 0.000 1.099 43 S CB 1.598 64.749 63.200 -0.082 0.000 0.976 43 S HN 0.965 nan 8.310 nan 0.000 0.471 44 A N 4.153 126.811 122.820 -0.270 0.000 1.930 44 A HA -0.023 4.297 4.320 0.000 0.000 0.217 44 A C 1.544 179.004 177.584 -0.206 0.000 1.175 44 A CA 1.487 53.338 52.037 -0.310 0.000 0.627 44 A CB -0.817 17.958 19.000 -0.375 0.000 0.815 44 A HN 1.007 nan 8.150 nan 0.000 0.443 45 H N -1.619 117.411 119.070 -0.066 0.000 2.431 45 H HA 0.135 4.691 4.556 0.000 0.000 0.295 45 H C 2.231 177.536 175.328 -0.038 0.000 1.038 45 H CA 0.920 56.941 56.048 -0.045 0.000 1.360 45 H CB 0.171 29.895 29.762 -0.064 0.000 1.433 45 H HN 0.343 nan 8.280 nan 0.000 0.536 46 R N 0.264 120.803 120.500 0.064 0.000 2.237 46 R HA 0.052 4.392 4.340 0.000 0.000 0.195 46 R C 0.307 176.608 176.300 0.003 0.000 0.956 46 R CA 1.230 57.347 56.100 0.029 0.000 1.029 46 R CB 0.723 31.032 30.300 0.015 0.000 0.972 46 R HN 0.205 nan 8.270 nan 0.000 0.493 47 T N -1.970 112.569 114.554 -0.025 0.000 3.658 47 T HA 0.244 4.594 4.350 0.000 0.000 0.245 47 T C -2.259 172.405 174.700 -0.061 0.000 1.292 47 T CA -1.527 60.556 62.100 -0.030 0.000 1.598 47 T CB 1.293 70.139 68.868 -0.036 0.000 0.861 47 T HN -0.152 nan 8.240 nan 0.000 0.663 48 P HA -0.140 nan 4.420 nan 0.000 0.217 48 P C 1.319 178.584 177.300 -0.058 0.000 1.150 48 P CA 1.115 64.132 63.100 -0.139 0.000 0.832 48 P CB 0.451 32.141 31.700 -0.017 0.000 0.787 49 E N 0.134 120.387 120.200 0.088 0.000 2.051 49 E HA -0.146 4.204 4.350 0.000 0.000 0.192 49 E C 2.103 178.782 176.600 0.131 0.000 0.991 49 E CA 1.218 57.723 56.400 0.175 0.000 0.799 49 E CB -0.470 29.304 29.700 0.124 0.000 0.748 49 E HN 0.088 nan 8.360 nan 0.000 0.449 50 A N 1.144 124.000 122.820 0.059 0.000 1.969 50 A HA -0.154 4.166 4.320 0.000 0.000 0.218 50 A C 2.176 179.793 177.584 0.056 0.000 1.169 50 A CA 1.363 53.434 52.037 0.056 0.000 0.635 50 A CB -0.538 18.477 19.000 0.024 0.000 0.810 50 A HN 0.446 nan 8.150 nan 0.000 0.445 51 M N -1.407 118.171 119.600 -0.038 0.000 2.065 51 M HA -0.147 4.333 4.480 0.000 0.000 0.259 51 M C 1.829 178.136 176.300 0.011 0.000 1.069 51 M CA 2.036 57.281 55.300 -0.091 0.000 1.110 51 M CB -0.325 32.103 32.600 -0.286 0.000 1.328 51 M HN 0.352 nan 8.290 nan 0.000 0.405 52 F N 0.186 120.174 119.950 0.063 0.000 2.126 52 F HA -0.210 4.317 4.527 0.000 0.000 0.299 52 F C 3.093 178.928 175.800 0.059 0.000 1.096 52 F CA 1.740 59.773 58.000 0.055 0.000 1.255 52 F CB -1.398 37.623 39.000 0.035 0.000 0.997 52 F HN 0.279 nan 8.300 nan 0.000 0.479 53 S N -1.172 114.674 115.700 0.243 0.000 2.368 53 S HA -0.268 4.202 4.470 0.000 0.000 0.225 53 S C 2.114 176.792 174.600 0.129 0.000 1.030 53 S CA 1.082 59.373 58.200 0.152 0.000 0.999 53 S CB -0.707 62.564 63.200 0.118 0.000 0.844 53 S HN 0.462 nan 8.310 nan 0.000 0.459 54 Y N 1.883 122.210 120.300 0.044 0.000 2.145 54 Y HA -0.068 4.482 4.550 0.000 0.000 0.286 54 Y C 2.415 178.335 175.900 0.032 0.000 1.145 54 Y CA 1.596 59.709 58.100 0.023 0.000 1.148 54 Y CB -0.846 37.613 38.460 -0.001 0.000 0.981 54 Y HN 0.319 nan 8.280 nan 0.000 0.507 55 A N 0.695 123.619 122.820 0.174 0.000 1.877 55 A HA -0.170 4.150 4.320 0.000 0.000 0.216 55 A C 2.276 179.866 177.584 0.010 0.000 1.186 55 A CA 1.751 53.847 52.037 0.100 0.000 0.620 55 A CB -0.600 18.511 19.000 0.185 0.000 0.822 55 A HN 0.525 nan 8.150 nan 0.000 0.443 56 R N -1.009 119.520 120.500 0.049 0.000 2.115 56 R HA -0.084 4.256 4.340 0.000 0.000 0.230 56 R C 2.096 178.374 176.300 -0.036 0.000 1.111 56 R CA 1.056 57.166 56.100 0.016 0.000 0.976 56 R CB -0.399 29.923 30.300 0.036 0.000 0.870 56 R HN 0.524 nan 8.270 nan 0.000 0.445 57 G N 0.105 108.860 108.800 -0.076 0.000 2.880 57 G HA2 0.018 3.978 3.960 0.000 0.000 0.209 57 G HA3 0.018 3.978 3.960 0.000 0.000 0.209 57 G C 1.414 176.215 174.900 -0.164 0.000 1.157 57 G CA 0.457 45.494 45.100 -0.104 0.000 0.779 57 G HN 0.307 nan 8.290 nan 0.000 0.539 58 A N 1.581 124.262 122.820 -0.232 0.000 1.865 58 A HA 0.189 4.509 4.320 0.000 0.000 0.217 58 A C 2.801 180.300 177.584 -0.142 0.000 1.191 58 A CA 2.318 54.193 52.037 -0.271 0.000 0.623 58 A CB -0.899 17.928 19.000 -0.288 0.000 0.826 58 A HN 0.702 nan 8.150 nan 0.000 0.444 59 A N -0.367 122.397 122.820 -0.092 0.000 1.902 59 A HA 0.185 4.505 4.320 0.000 0.000 0.217 59 A C 2.481 180.035 177.584 -0.051 0.000 1.181 59 A CA 2.059 54.061 52.037 -0.058 0.000 0.623 59 A CB -1.009 17.968 19.000 -0.039 0.000 0.818 59 A HN 1.146 nan 8.150 nan 0.000 0.443 60 A N -0.194 122.594 122.820 -0.053 0.000 2.019 60 A HA -0.146 4.174 4.320 0.000 0.000 0.219 60 A C 2.141 179.699 177.584 -0.044 0.000 1.164 60 A CA 1.449 53.461 52.037 -0.042 0.000 0.644 60 A CB -0.392 18.585 19.000 -0.039 0.000 0.805 60 A HN 0.564 nan 8.150 nan 0.000 0.449 61 R N -1.685 118.779 120.500 -0.060 0.000 2.299 61 R HA 0.209 4.549 4.340 0.000 0.000 0.197 61 R C 1.267 177.542 176.300 -0.042 0.000 0.971 61 R CA 0.564 56.631 56.100 -0.055 0.000 1.030 61 R CB -0.002 30.250 30.300 -0.080 0.000 0.932 61 R HN 0.675 nan 8.270 nan 0.000 0.477 62 G N 0.616 109.392 108.800 -0.041 0.000 2.163 62 G HA2 -0.224 3.737 3.960 0.000 0.000 0.213 62 G HA3 -0.224 3.737 3.960 0.000 0.000 0.213 62 G C 0.066 174.950 174.900 -0.027 0.000 0.991 62 G CA -0.576 44.507 45.100 -0.028 0.000 0.653 62 G HN 0.106 nan 8.290 nan 0.000 0.518 63 L N 0.380 121.579 121.223 -0.041 0.000 2.456 63 L HA 0.357 4.697 4.340 0.000 0.000 0.272 63 L C 1.411 178.267 176.870 -0.024 0.000 1.189 63 L CA 0.252 55.073 54.840 -0.031 0.000 0.846 63 L CB 0.700 42.727 42.059 -0.053 0.000 1.111 63 L HN 0.291 nan 8.230 nan 0.000 0.475 64 E N 1.494 121.687 120.200 -0.012 0.000 2.434 64 E HA 0.184 4.534 4.350 0.000 0.000 0.207 64 E C -0.736 175.860 176.600 -0.006 0.000 0.929 64 E CA 0.106 56.499 56.400 -0.012 0.000 1.001 64 E CB 1.305 30.997 29.700 -0.012 0.000 1.016 64 E HN 0.366 nan 8.360 nan 0.000 0.502 65 V N 1.607 121.522 119.914 0.002 0.000 2.932 65 V HA 0.384 4.504 4.120 0.000 0.000 0.307 65 V C -0.943 175.172 176.094 0.034 0.000 1.147 65 V CA -0.755 61.551 62.300 0.011 0.000 0.951 65 V CB 2.445 34.267 31.823 -0.000 0.000 1.031 65 V HN 0.046 nan 8.190 nan 0.000 0.426 66 I N 4.162 124.762 120.570 0.049 0.000 2.406 66 I HA 0.518 4.688 4.170 0.000 0.000 0.290 66 I C -0.762 175.391 176.117 0.060 0.000 0.999 66 I CA -0.421 60.931 61.300 0.086 0.000 1.124 66 I CB 1.881 39.961 38.000 0.133 0.000 1.289 66 I HN 0.425 nan 8.210 nan 0.000 0.441 67 I N 5.822 126.427 120.570 0.058 0.000 2.321 67 I HA 0.545 4.715 4.170 0.000 0.000 0.291 67 I C 0.097 176.233 176.117 0.033 0.000 0.998 67 I CA -0.234 61.089 61.300 0.038 0.000 1.227 67 I CB 1.478 39.498 38.000 0.034 0.000 1.368 67 I HN 0.607 nan 8.210 nan 0.000 0.466 68 A N 4.995 127.827 122.820 0.020 0.000 2.330 68 A HA 0.828 5.149 4.320 0.000 0.000 0.313 68 A C -0.165 177.418 177.584 -0.001 0.000 1.124 68 A CA -0.511 51.526 52.037 0.001 0.000 0.774 68 A CB 1.297 20.294 19.000 -0.005 0.000 1.198 68 A HN 0.776 nan 8.150 nan 0.000 0.465 69 G N 0.428 109.225 108.800 -0.004 0.000 2.461 69 G HA2 0.820 4.780 3.960 0.000 0.000 0.323 69 G HA3 0.820 4.780 3.960 0.000 0.000 0.323 69 G C -0.471 174.421 174.900 -0.013 0.000 1.229 69 G CA 0.061 45.161 45.100 -0.001 0.000 0.941 69 G HN 1.785 nan 8.290 nan 0.000 0.477 70 A N 0.464 123.278 122.820 -0.011 0.000 2.612 70 A HA 0.956 5.277 4.320 0.000 0.000 0.293 70 A C -0.168 177.413 177.584 -0.006 0.000 1.075 70 A CA -0.073 51.952 52.037 -0.020 0.000 0.680 70 A CB 1.470 20.442 19.000 -0.048 0.000 1.279 70 A HN 1.764 nan 8.150 nan 0.000 0.411 71 G N -1.120 107.677 108.800 -0.005 0.000 2.600 71 G HA2 0.803 4.763 3.960 0.000 0.000 0.303 71 G HA3 0.803 4.763 3.960 0.000 0.000 0.303 71 G C 0.620 175.522 174.900 0.003 0.000 1.253 71 G CA 0.227 45.329 45.100 0.003 0.000 0.974 71 G HN 2.451 nan 8.290 nan 0.000 0.483 72 G N -0.099 108.703 108.800 0.004 0.000 2.531 72 G HA2 0.222 4.182 3.960 0.000 0.000 0.274 72 G HA3 0.222 4.182 3.960 0.000 0.000 0.274 72 G C 0.874 175.777 174.900 0.005 0.000 1.159 72 G CA 0.577 45.677 45.100 -0.001 0.000 0.969 72 G HN 2.153 nan 8.290 nan 0.000 0.554 73 A N 0.748 123.554 122.820 -0.024 0.000 2.785 73 A HA 0.672 4.992 4.320 0.000 0.000 0.294 73 A C 0.836 178.360 177.584 -0.100 0.000 1.597 73 A CA 1.466 53.479 52.037 -0.040 0.000 1.283 73 A CB -0.862 18.055 19.000 -0.139 0.000 1.088 73 A HN 2.344 nan 8.150 nan 0.000 0.568 74 A N 2.527 125.381 122.820 0.056 0.000 2.391 74 A HA 0.480 4.800 4.320 0.000 0.000 0.316 74 A C 0.479 178.179 177.584 0.194 0.000 1.381 74 A CA -0.362 51.706 52.037 0.051 0.000 0.998 74 A CB -0.439 18.587 19.000 0.043 0.000 1.147 74 A HN 0.928 nan 8.150 nan 0.000 0.545 75 H N 2.143 121.186 119.070 -0.046 0.000 2.740 75 H HA 0.024 4.580 4.556 0.000 0.000 0.265 75 H C 1.679 176.931 175.328 -0.127 0.000 0.978 75 H CA 0.165 56.173 56.048 -0.066 0.000 1.198 75 H CB 0.492 30.232 29.762 -0.037 0.000 1.467 75 H HN 0.644 nan 8.280 nan 0.000 0.511 76 L N 2.515 123.702 121.223 -0.060 0.000 1.989 76 L HA -0.042 4.298 4.340 0.000 0.000 0.211 76 L C -1.005 175.840 176.870 -0.042 0.000 1.071 76 L CA 1.731 56.510 54.840 -0.101 0.000 0.749 76 L CB -0.797 41.182 42.059 -0.134 0.000 0.890 76 L HN 0.043 nan 8.230 nan 0.000 0.431 77 P HA -0.096 nan 4.420 nan 0.000 0.215 77 P C 1.620 178.931 177.300 0.017 0.000 1.153 77 P CA 1.873 64.977 63.100 0.007 0.000 0.853 77 P CB -0.424 31.285 31.700 0.014 0.000 0.788 78 G N -0.839 107.973 108.800 0.019 0.000 2.402 78 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 78 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 78 G C 1.397 176.314 174.900 0.029 0.000 1.162 78 G CA 0.805 45.917 45.100 0.020 0.000 0.777 78 G HN 0.097 nan 8.290 nan 0.000 0.539 79 M N 0.424 120.033 119.600 0.014 0.000 2.254 79 M HA 0.090 4.570 4.480 0.000 0.000 0.265 79 M C 2.697 179.031 176.300 0.058 0.000 1.066 79 M CA 0.469 55.785 55.300 0.027 0.000 1.123 79 M CB -0.766 31.788 32.600 -0.078 0.000 1.388 79 M HN 0.103 nan 8.290 nan 0.000 0.425 80 V N 0.609 120.538 119.914 0.025 0.000 2.307 80 V HA -0.202 3.918 4.120 0.000 0.000 0.245 80 V C 2.686 178.835 176.094 0.092 0.000 1.045 80 V CA 1.777 64.120 62.300 0.073 0.000 1.024 80 V CB -1.288 30.578 31.823 0.071 0.000 0.651 80 V HN 0.466 nan 8.190 nan 0.000 0.449 81 A N 0.045 122.905 122.820 0.066 0.000 1.978 81 A HA -0.150 4.170 4.320 0.000 0.000 0.220 81 A C 2.359 179.982 177.584 0.066 0.000 1.170 81 A CA 2.029 54.100 52.037 0.057 0.000 0.636 81 A CB -0.694 18.330 19.000 0.039 0.000 0.810 81 A HN 0.598 nan 8.150 nan 0.000 0.448 82 A N -0.952 121.922 122.820 0.090 0.000 2.067 82 A HA 0.320 4.640 4.320 0.000 0.000 0.219 82 A C 1.907 179.555 177.584 0.106 0.000 1.158 82 A CA 1.628 53.724 52.037 0.098 0.000 0.661 82 A CB -0.435 18.645 19.000 0.134 0.000 0.801 82 A HN 1.170 nan 8.150 nan 0.000 0.452 83 A N -1.697 121.210 122.820 0.145 0.000 2.564 83 A HA 0.519 4.839 4.320 0.000 0.000 0.279 83 A C 0.532 178.167 177.584 0.085 0.000 1.232 83 A CA 0.669 52.789 52.037 0.138 0.000 0.950 83 A CB -0.007 19.174 19.000 0.301 0.000 1.138 83 A HN 0.323 nan 8.150 nan 0.000 0.526 84 T N -0.666 113.924 114.554 0.060 0.000 2.894 84 T HA 0.521 4.871 4.350 0.000 0.000 0.309 84 T C -2.526 172.187 174.700 0.021 0.000 1.208 84 T CA -0.955 61.164 62.100 0.032 0.000 1.016 84 T CB 1.890 70.776 68.868 0.030 0.000 1.192 84 T HN -0.026 nan 8.240 nan 0.000 0.491 85 P HA 0.271 nan 4.420 nan 0.000 0.251 85 P C 0.352 177.654 177.300 0.004 0.000 1.223 85 P CA -0.046 63.056 63.100 0.004 0.000 0.796 85 P CB 0.200 31.899 31.700 -0.002 0.000 1.068 86 L N 2.472 123.697 121.223 0.004 0.000 2.452 86 L HA 0.224 4.564 4.340 0.000 0.000 0.267 86 L C -1.732 175.144 176.870 0.010 0.000 1.188 86 L CA -1.963 52.878 54.840 0.003 0.000 0.821 86 L CB -0.425 41.634 42.059 0.001 0.000 1.102 86 L HN -0.097 nan 8.230 nan 0.000 0.470 87 P HA 0.111 nan 4.420 nan 0.000 0.271 87 P C -0.919 176.390 177.300 0.015 0.000 1.220 87 P CA -0.119 62.986 63.100 0.008 0.000 0.768 87 P CB 1.161 32.861 31.700 -0.000 0.000 0.848 88 V N 5.422 125.347 119.914 0.020 0.000 2.448 88 V HA 0.353 4.473 4.120 0.000 0.000 0.295 88 V C 0.543 176.648 176.094 0.019 0.000 1.025 88 V CA -0.650 61.666 62.300 0.027 0.000 0.859 88 V CB 1.524 33.368 31.823 0.035 0.000 0.988 88 V HN 0.399 nan 8.190 nan 0.000 0.431 89 I N 3.890 124.470 120.570 0.018 0.000 2.336 89 I HA 0.576 4.746 4.170 0.000 0.000 0.292 89 I C 0.843 176.969 176.117 0.014 0.000 0.991 89 I CA -0.094 61.213 61.300 0.011 0.000 1.227 89 I CB 1.583 39.586 38.000 0.005 0.000 1.366 89 I HN 0.714 nan 8.210 nan 0.000 0.466 90 G N 5.692 114.499 108.800 0.012 0.000 2.335 90 G HA2 0.552 4.512 3.960 0.000 0.000 0.316 90 G HA3 0.552 4.512 3.960 0.000 0.000 0.316 90 G C -0.781 174.124 174.900 0.009 0.000 1.129 90 G CA -0.326 44.782 45.100 0.012 0.000 0.899 90 G HN 0.352 nan 8.290 nan 0.000 0.448 91 V N 4.810 124.729 119.914 0.008 0.000 2.328 91 V HA 0.284 4.404 4.120 0.000 0.000 0.278 91 V C -2.092 174.005 176.094 0.006 0.000 1.021 91 V CA -1.724 60.580 62.300 0.006 0.000 0.838 91 V CB 1.755 33.580 31.823 0.004 0.000 0.999 91 V HN 0.582 nan 8.190 nan 0.000 0.447 92 P HA 0.180 nan 4.420 nan 0.000 0.276 92 P C -0.467 176.835 177.300 0.004 0.000 1.264 92 P CA 0.002 63.107 63.100 0.009 0.000 0.769 92 P CB 0.721 32.428 31.700 0.011 0.000 0.840 93 V N 7.202 127.118 119.914 0.003 0.000 2.406 93 V HA 0.278 4.398 4.120 0.000 0.000 0.272 93 V C -1.795 174.300 176.094 0.001 0.000 1.043 93 V CA -1.916 60.384 62.300 0.000 0.000 0.915 93 V CB 1.059 32.883 31.823 0.002 0.000 0.988 93 V HN 0.504 nan 8.190 nan 0.000 0.466 94 P HA 0.320 nan 4.420 nan 0.000 0.281 94 P C -0.542 176.758 177.300 -0.001 0.000 1.252 94 P CA -0.047 63.053 63.100 -0.000 0.000 0.778 94 P CB 1.312 33.011 31.700 -0.002 0.000 0.895 95 L N 2.057 123.280 121.223 0.000 0.000 2.805 95 L HA 0.461 4.801 4.340 0.000 0.000 0.242 95 L C 2.390 179.260 176.870 -0.001 0.000 1.180 95 L CA -0.477 54.363 54.840 -0.000 0.000 1.001 95 L CB -0.371 41.688 42.059 -0.001 0.000 1.864 95 L HN 0.359 nan 8.230 nan 0.000 0.551 96 G N -0.347 108.453 108.800 -0.001 0.000 2.448 96 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 96 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 96 G C 0.679 175.578 174.900 -0.002 0.000 1.127 96 G CA 0.484 45.583 45.100 -0.002 0.000 0.766 96 G HN 0.272 nan 8.290 nan 0.000 0.552 97 R N -1.161 119.338 120.500 -0.002 0.000 2.744 97 R HA 0.615 4.955 4.340 0.000 0.000 0.279 97 R C 0.251 176.551 176.300 0.000 0.000 0.977 97 R CA -0.908 55.192 56.100 -0.001 0.000 0.906 97 R CB 1.461 31.760 30.300 -0.002 0.000 1.197 97 R HN 0.135 nan 8.270 nan 0.000 0.463 98 L N 0.361 121.584 121.223 0.001 0.000 4.892 98 L HA -0.287 4.053 4.340 0.000 0.000 0.403 98 L C -0.434 176.438 176.870 0.003 0.000 0.913 98 L CA 0.836 55.678 54.840 0.003 0.000 1.653 98 L CB -1.054 41.008 42.059 0.004 0.000 1.780 98 L HN 0.686 nan 8.230 nan 0.000 0.597 99 D N -0.114 120.287 120.400 0.002 0.000 2.911 99 D HA -0.148 4.492 4.640 0.000 0.000 0.227 99 D C 1.246 177.547 176.300 0.003 0.000 1.164 99 D CA 2.414 56.415 54.000 0.001 0.000 0.782 99 D CB -1.212 39.589 40.800 0.001 0.000 1.094 99 D HN 0.944 nan 8.370 nan 0.000 0.425 100 G N -1.247 107.555 108.800 0.004 0.000 2.148 100 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 100 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 100 G C 0.965 175.870 174.900 0.009 0.000 0.981 100 G CA 0.706 45.810 45.100 0.006 0.000 0.670 100 G HN 0.571 nan 8.290 nan 0.000 0.528 101 L N 1.278 122.506 121.223 0.009 0.000 2.093 101 L HA 0.104 4.444 4.340 0.000 0.000 0.208 101 L C 2.537 179.416 176.870 0.016 0.000 1.085 101 L CA 2.966 57.813 54.840 0.011 0.000 0.755 101 L CB -0.380 41.684 42.059 0.009 0.000 0.904 101 L HN 0.397 nan 8.230 nan 0.000 0.435 102 D N -1.412 118.998 120.400 0.016 0.000 2.097 102 D HA -0.174 4.466 4.640 0.000 0.000 0.195 102 D C 1.872 178.190 176.300 0.030 0.000 0.989 102 D CA 1.676 55.690 54.000 0.023 0.000 0.827 102 D CB -0.851 39.960 40.800 0.019 0.000 0.966 102 D HN 0.356 nan 8.370 nan 0.000 0.456 103 S N 0.369 116.083 115.700 0.024 0.000 2.370 103 S HA -0.129 4.341 4.470 0.000 0.000 0.226 103 S C 1.836 176.454 174.600 0.030 0.000 1.033 103 S CA 0.985 59.201 58.200 0.027 0.000 1.011 103 S CB -0.509 62.701 63.200 0.016 0.000 0.852 103 S HN 0.265 nan 8.310 nan 0.000 0.457 104 L N 1.880 123.117 121.223 0.023 0.000 1.994 104 L HA 0.030 4.370 4.340 0.000 0.000 0.208 104 L C 2.015 178.900 176.870 0.026 0.000 1.071 104 L CA 1.644 56.496 54.840 0.021 0.000 0.745 104 L CB -0.718 41.350 42.059 0.016 0.000 0.892 104 L HN 0.272 nan 8.230 nan 0.000 0.431 105 L N -0.558 120.681 121.223 0.028 0.000 2.093 105 L HA -0.158 4.182 4.340 0.000 0.000 0.208 105 L C 2.559 179.453 176.870 0.040 0.000 1.085 105 L CA 1.350 56.207 54.840 0.029 0.000 0.755 105 L CB -0.800 41.275 42.059 0.027 0.000 0.904 105 L HN 0.499 nan 8.230 nan 0.000 0.435 106 S N -0.636 115.099 115.700 0.058 0.000 2.481 106 S HA -0.034 4.436 4.470 0.000 0.000 0.231 106 S C 1.745 176.392 174.600 0.079 0.000 0.996 106 S CA 0.651 58.904 58.200 0.089 0.000 0.942 106 S CB -0.314 62.975 63.200 0.149 0.000 0.768 106 S HN 0.382 nan 8.310 nan 0.000 0.520 107 I N 0.182 120.785 120.570 0.056 0.000 2.729 107 I HA 0.088 4.258 4.170 0.000 0.000 0.256 107 I C 2.443 178.576 176.117 0.028 0.000 1.115 107 I CA 0.428 61.753 61.300 0.042 0.000 1.446 107 I CB -0.148 37.872 38.000 0.033 0.000 1.176 107 I HN 0.238 nan 8.210 nan 0.000 0.446 108 V N 0.600 120.528 119.914 0.024 0.000 2.591 108 V HA -0.097 4.024 4.120 0.000 0.000 0.249 108 V C 1.605 177.708 176.094 0.015 0.000 1.053 108 V CA 1.319 63.629 62.300 0.017 0.000 1.068 108 V CB -0.275 31.557 31.823 0.015 0.000 0.689 108 V HN 0.381 nan 8.190 nan 0.000 0.462 109 Q N 0.548 120.358 119.800 0.016 0.000 2.292 109 Q HA 0.165 4.505 4.340 0.000 0.000 0.235 109 Q C 0.111 176.116 176.000 0.008 0.000 0.910 109 Q CA 0.039 55.850 55.803 0.012 0.000 0.952 109 Q CB -0.226 28.520 28.738 0.014 0.000 1.089 109 Q HN 0.484 nan 8.270 nan 0.000 0.431 110 M N 1.822 121.427 119.600 0.008 0.000 2.269 110 M HA 0.108 4.588 4.480 0.000 0.000 0.350 110 M C -1.816 174.486 176.300 0.003 0.000 1.429 110 M CA -1.185 54.118 55.300 0.004 0.000 1.063 110 M CB -0.630 31.974 32.600 0.007 0.000 1.841 110 M HN -0.045 nan 8.290 nan 0.000 0.455 111 P HA 0.220 nan 4.420 nan 0.000 0.273 111 P C -0.712 176.589 177.300 0.002 0.000 1.250 111 P CA -0.471 62.629 63.100 0.001 0.000 0.793 111 P CB 0.394 32.094 31.700 -0.001 0.000 1.011 112 A N 0.620 123.441 122.820 0.002 0.000 2.546 112 A HA 0.412 4.732 4.320 0.000 0.000 0.243 112 A C 1.318 178.904 177.584 0.003 0.000 1.063 112 A CA 1.061 53.100 52.037 0.002 0.000 0.757 112 A CB -1.323 17.678 19.000 0.002 0.000 0.991 112 A HN 0.827 nan 8.150 nan 0.000 0.503 113 G N 0.752 109.554 108.800 0.004 0.000 3.033 113 G HA2 -0.033 3.927 3.960 0.000 0.000 0.196 113 G HA3 -0.033 3.927 3.960 0.000 0.000 0.196 113 G C -0.080 174.824 174.900 0.007 0.000 1.078 113 G CA 0.079 45.181 45.100 0.004 0.000 0.805 113 G HN 1.574 nan 8.290 nan 0.000 0.472 114 V N 3.918 123.837 119.914 0.009 0.000 2.419 114 V HA 0.593 4.713 4.120 0.000 0.000 0.287 114 V C -2.198 173.903 176.094 0.012 0.000 1.017 114 V CA -1.154 61.154 62.300 0.013 0.000 0.844 114 V CB 2.010 33.845 31.823 0.019 0.000 1.011 114 V HN 0.356 nan 8.190 nan 0.000 0.429 115 P HA 0.570 nan 4.420 nan 0.000 0.284 115 P C -1.161 176.147 177.300 0.013 0.000 1.258 115 P CA -0.509 62.597 63.100 0.011 0.000 0.824 115 P CB 2.456 34.161 31.700 0.008 0.000 1.038 116 V N 1.529 121.450 119.914 0.012 0.000 2.577 116 V HA 0.484 4.604 4.120 0.000 0.000 0.303 116 V C 0.199 176.299 176.094 0.010 0.000 1.042 116 V CA -0.979 61.329 62.300 0.014 0.000 0.872 116 V CB 1.709 33.542 31.823 0.016 0.000 0.998 116 V HN 0.754 nan 8.190 nan 0.000 0.423 117 A N 3.614 126.439 122.820 0.009 0.000 2.410 117 A HA 0.568 4.888 4.320 0.000 0.000 0.292 117 A C 0.471 178.059 177.584 0.006 0.000 1.232 117 A CA 0.061 52.101 52.037 0.005 0.000 0.893 117 A CB -0.316 18.684 19.000 0.001 0.000 1.131 117 A HN 0.767 nan 8.150 nan 0.000 0.530 118 T N 2.714 117.272 114.554 0.007 0.000 2.829 118 T HA 0.519 4.869 4.350 0.000 0.000 0.282 118 T C 0.576 175.280 174.700 0.006 0.000 0.990 118 T CA -0.232 61.873 62.100 0.008 0.000 1.028 118 T CB 1.161 70.035 68.868 0.011 0.000 0.951 118 T HN 0.923 nan 8.240 nan 0.000 0.460 119 V N 0.455 120.372 119.914 0.006 0.000 3.284 119 V HA 0.829 4.949 4.120 0.000 0.000 0.309 119 V C 0.556 176.654 176.094 0.006 0.000 1.190 119 V CA -1.216 61.087 62.300 0.005 0.000 1.038 119 V CB 1.112 32.937 31.823 0.003 0.000 1.198 119 V HN 0.949 nan 8.190 nan 0.000 0.465 120 S N 0.014 115.718 115.700 0.006 0.000 2.576 120 S HA 0.371 4.841 4.470 0.000 0.000 0.272 120 S C 0.142 174.745 174.600 0.004 0.000 1.352 120 S CA -0.468 57.735 58.200 0.006 0.000 1.021 120 S CB -0.308 62.896 63.200 0.007 0.000 0.887 120 S HN 0.680 nan 8.310 nan 0.000 0.542 121 I N 2.186 122.758 120.570 0.004 0.000 2.741 121 I HA 0.235 4.405 4.170 0.000 0.000 0.288 121 I C 1.628 177.744 176.117 -0.002 0.000 1.192 121 I CA 1.158 62.459 61.300 0.002 0.000 1.426 121 I CB -0.621 37.381 38.000 0.003 0.000 1.367 121 I HN 1.114 nan 8.210 nan 0.000 0.563 122 G N 4.530 113.327 108.800 -0.005 0.000 2.168 122 G HA2 -0.245 3.716 3.960 0.000 0.000 0.263 122 G HA3 -0.245 3.716 3.960 0.000 0.000 0.263 122 G C 0.785 175.677 174.900 -0.013 0.000 0.977 122 G CA 0.150 45.243 45.100 -0.012 0.000 0.659 122 G HN 1.046 nan 8.290 nan 0.000 0.533 123 G N -0.168 108.628 108.800 -0.006 0.000 3.581 123 G HA2 0.604 4.564 3.960 0.000 0.000 0.255 123 G HA3 0.604 4.564 3.960 0.000 0.000 0.255 123 G C 1.254 176.151 174.900 -0.005 0.000 1.121 123 G CA 1.150 46.248 45.100 -0.003 0.000 1.739 123 G HN 1.255 nan 8.290 nan 0.000 0.646 124 A N 0.640 123.451 122.820 -0.015 0.000 1.933 124 A HA 0.088 4.408 4.320 0.000 0.000 0.218 124 A C 2.612 180.189 177.584 -0.012 0.000 1.175 124 A CA 1.946 53.973 52.037 -0.017 0.000 0.628 124 A CB -0.587 18.391 19.000 -0.036 0.000 0.814 124 A HN 0.562 nan 8.150 nan 0.000 0.444 125 G N 0.158 108.952 108.800 -0.011 0.000 2.446 125 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 125 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 125 G C 1.388 176.296 174.900 0.013 0.000 1.168 125 G CA 1.216 46.320 45.100 0.006 0.000 0.771 125 G HN 0.534 nan 8.290 nan 0.000 0.551 126 N N 1.120 119.829 118.700 0.015 0.000 2.223 126 N HA -0.024 4.716 4.740 0.000 0.000 0.185 126 N C 2.399 177.904 175.510 -0.008 0.000 1.016 126 N CA 1.141 54.199 53.050 0.012 0.000 0.863 126 N CB -0.455 38.043 38.487 0.018 0.000 0.983 126 N HN 0.330 nan 8.380 nan 0.000 0.429 127 A N 0.375 123.191 122.820 -0.007 0.000 1.908 127 A HA -0.035 4.285 4.320 0.000 0.000 0.218 127 A C 2.378 179.948 177.584 -0.023 0.000 1.181 127 A CA 1.935 53.965 52.037 -0.011 0.000 0.627 127 A CB -1.244 17.755 19.000 -0.002 0.000 0.818 127 A HN 0.348 nan 8.150 nan 0.000 0.445 128 G N -0.185 108.603 108.800 -0.019 0.000 2.421 128 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 128 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 128 G C 1.552 176.399 174.900 -0.087 0.000 1.171 128 G CA 1.056 46.138 45.100 -0.029 0.000 0.775 128 G HN 0.438 nan 8.290 nan 0.000 0.543 129 L N -0.343 120.821 121.223 -0.097 0.000 2.083 129 L HA -0.025 4.315 4.340 0.000 0.000 0.209 129 L C 2.689 179.444 176.870 -0.192 0.000 1.083 129 L CA 0.429 55.152 54.840 -0.195 0.000 0.752 129 L CB -0.394 41.592 42.059 -0.121 0.000 0.899 129 L HN 0.226 nan 8.230 nan 0.000 0.433 130 L N 0.254 121.413 121.223 -0.107 0.000 2.056 130 L HA -0.099 4.241 4.340 0.000 0.000 0.207 130 L C 2.643 179.453 176.870 -0.100 0.000 1.078 130 L CA 1.930 56.718 54.840 -0.087 0.000 0.749 130 L CB -0.710 41.322 42.059 -0.046 0.000 0.901 130 L HN 0.126 nan 8.230 nan 0.000 0.433 131 A N -1.127 121.638 122.820 -0.092 0.000 1.940 131 A HA -0.154 4.166 4.320 0.000 0.000 0.219 131 A C 2.267 179.770 177.584 -0.135 0.000 1.176 131 A CA 1.985 53.972 52.037 -0.084 0.000 0.631 131 A CB -1.083 17.885 19.000 -0.055 0.000 0.814 131 A HN 0.312 nan 8.150 nan 0.000 0.446 132 V N 0.018 119.796 119.914 -0.226 0.000 2.343 132 V HA -0.262 3.858 4.120 0.000 0.000 0.247 132 V C 2.631 178.540 176.094 -0.308 0.000 1.051 132 V CA 2.176 64.260 62.300 -0.360 0.000 1.036 132 V CB -0.796 30.569 31.823 -0.763 0.000 0.654 132 V HN 0.531 nan 8.190 nan 0.000 0.451 133 R N -0.600 119.745 120.500 -0.258 0.000 2.081 133 R HA -0.139 4.201 4.340 0.000 0.000 0.235 133 R C 2.325 178.559 176.300 -0.110 0.000 1.131 133 R CA 1.697 57.696 56.100 -0.168 0.000 0.960 133 R CB -0.400 29.828 30.300 -0.119 0.000 0.856 133 R HN 0.454 nan 8.270 nan 0.000 0.436 134 M N 0.469 120.012 119.600 -0.095 0.000 2.117 134 M HA -0.165 4.315 4.480 0.000 0.000 0.262 134 M C 2.191 178.454 176.300 -0.061 0.000 1.065 134 M CA 1.633 56.895 55.300 -0.063 0.000 1.114 134 M CB -0.266 32.304 32.600 -0.050 0.000 1.361 134 M HN 0.129 nan 8.290 nan 0.000 0.408 135 L N -0.764 120.413 121.223 -0.077 0.000 2.201 135 L HA -0.069 4.271 4.340 0.000 0.000 0.212 135 L C 2.437 179.271 176.870 -0.059 0.000 1.105 135 L CA 0.914 55.717 54.840 -0.063 0.000 0.775 135 L CB -0.891 41.127 42.059 -0.068 0.000 0.913 135 L HN 0.410 nan 8.230 nan 0.000 0.440 136 G N -0.981 107.771 108.800 -0.080 0.000 2.777 136 G HA2 0.028 3.989 3.960 0.000 0.000 0.211 136 G HA3 0.028 3.989 3.960 0.000 0.000 0.211 136 G C 1.740 176.616 174.900 -0.039 0.000 1.149 136 G CA 0.551 45.614 45.100 -0.062 0.000 0.785 136 G HN 0.379 nan 8.290 nan 0.000 0.536 137 A N 0.822 123.618 122.820 -0.040 0.000 1.940 137 A HA 0.325 4.645 4.320 0.000 0.000 0.219 137 A C 2.189 179.763 177.584 -0.017 0.000 1.176 137 A CA 2.038 54.059 52.037 -0.027 0.000 0.631 137 A CB -0.225 18.759 19.000 -0.026 0.000 0.814 137 A HN 0.879 nan 8.150 nan 0.000 0.446 138 A N -1.167 121.644 122.820 -0.016 0.000 2.631 138 A HA 0.401 4.721 4.320 0.000 0.000 0.294 138 A C 0.103 177.682 177.584 -0.007 0.000 1.156 138 A CA -0.186 51.845 52.037 -0.009 0.000 0.963 138 A CB -0.172 18.823 19.000 -0.009 0.000 1.202 138 A HN 0.289 nan 8.150 nan 0.000 0.523 139 N N 0.556 119.251 118.700 -0.008 0.000 2.664 139 N HA 0.309 5.050 4.740 0.000 0.000 0.257 139 N C -2.576 172.936 175.510 0.004 0.000 1.108 139 N CA -1.860 51.189 53.050 -0.002 0.000 0.822 139 N CB 1.731 40.214 38.487 -0.005 0.000 1.199 139 N HN -0.136 nan 8.380 nan 0.000 0.529 140 P HA -0.151 nan 4.420 nan 0.000 0.216 140 P C 1.176 178.489 177.300 0.021 0.000 1.150 140 P CA 1.311 64.419 63.100 0.013 0.000 0.843 140 P CB 0.543 32.250 31.700 0.012 0.000 0.787 141 Q N -1.209 118.605 119.800 0.023 0.000 2.046 141 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 141 Q C 2.069 178.097 176.000 0.047 0.000 0.975 141 Q CA 1.105 56.928 55.803 0.033 0.000 0.836 141 Q CB -0.783 27.972 28.738 0.029 0.000 0.896 141 Q HN 0.163 nan 8.270 nan 0.000 0.428 142 L N 0.835 122.082 121.223 0.040 0.000 2.093 142 L HA -0.143 4.197 4.340 0.000 0.000 0.208 142 L C 2.286 179.183 176.870 0.046 0.000 1.085 142 L CA 1.661 56.532 54.840 0.052 0.000 0.755 142 L CB -0.409 41.660 42.059 0.016 0.000 0.904 142 L HN 0.030 nan 8.230 nan 0.000 0.435 143 R N -0.639 119.875 120.500 0.023 0.000 2.081 143 R HA -0.130 4.211 4.340 0.000 0.000 0.235 143 R C 2.189 178.522 176.300 0.055 0.000 1.131 143 R CA 1.327 57.439 56.100 0.020 0.000 0.960 143 R CB -0.348 29.957 30.300 0.009 0.000 0.856 143 R HN 0.508 nan 8.270 nan 0.000 0.436 144 A N 0.790 123.646 122.820 0.059 0.000 1.933 144 A HA -0.150 4.170 4.320 0.000 0.000 0.218 144 A C 2.091 179.740 177.584 0.110 0.000 1.175 144 A CA 1.244 53.324 52.037 0.071 0.000 0.628 144 A CB -0.402 18.630 19.000 0.054 0.000 0.814 144 A HN 0.320 nan 8.150 nan 0.000 0.444 145 R N -0.584 119.998 120.500 0.138 0.000 2.096 145 R HA -0.070 4.270 4.340 0.000 0.000 0.235 145 R C 1.953 178.464 176.300 0.351 0.000 1.127 145 R CA 1.602 57.832 56.100 0.216 0.000 0.968 145 R CB -0.479 29.979 30.300 0.262 0.000 0.861 145 R HN 0.600 nan 8.270 nan 0.000 0.440 146 I N 0.107 120.849 120.570 0.286 0.000 2.226 146 I HA -0.253 3.917 4.170 0.000 0.000 0.245 146 I C 2.243 178.533 176.117 0.288 0.000 1.100 146 I CA 1.093 62.556 61.300 0.272 0.000 1.374 146 I CB -0.268 37.746 38.000 0.024 0.000 1.057 146 I HN -0.028 nan 8.210 nan 0.000 0.413 147 V N 1.139 121.161 119.914 0.179 0.000 2.343 147 V HA -0.297 3.823 4.120 0.000 0.000 0.247 147 V C 2.748 178.930 176.094 0.146 0.000 1.051 147 V CA 1.985 64.368 62.300 0.139 0.000 1.036 147 V CB -1.016 30.859 31.823 0.086 0.000 0.654 147 V HN 0.499 nan 8.190 nan 0.000 0.451 148 A N -0.340 122.573 122.820 0.155 0.000 1.902 148 A HA -0.259 4.061 4.320 0.000 0.000 0.217 148 A C 2.117 179.789 177.584 0.146 0.000 1.181 148 A CA 2.078 54.188 52.037 0.122 0.000 0.623 148 A CB -0.740 18.322 19.000 0.104 0.000 0.818 148 A HN 0.564 nan 8.150 nan 0.000 0.443 149 F N 0.771 120.776 119.950 0.092 0.000 2.126 149 F HA -0.229 4.298 4.527 0.000 0.000 0.299 149 F C 2.426 178.275 175.800 0.081 0.000 1.096 149 F CA 2.299 60.356 58.000 0.096 0.000 1.255 149 F CB -0.371 38.790 39.000 0.268 0.000 0.997 149 F HN 0.322 nan 8.300 nan 0.000 0.479 150 Q N -0.045 119.841 119.800 0.144 0.000 2.084 150 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 150 Q C 1.820 177.776 176.000 -0.074 0.000 0.978 150 Q CA 1.656 57.461 55.803 0.004 0.000 0.844 150 Q CB -0.303 28.506 28.738 0.117 0.000 0.898 150 Q HN 0.423 nan 8.270 nan 0.000 0.426 151 D N 0.283 120.669 120.400 -0.024 0.000 2.144 151 D HA -0.117 4.523 4.640 0.000 0.000 0.199 151 D C 1.850 178.105 176.300 -0.076 0.000 0.984 151 D CA 0.982 54.962 54.000 -0.034 0.000 0.834 151 D CB -0.100 40.697 40.800 -0.004 0.000 0.955 151 D HN 0.179 nan 8.370 nan 0.000 0.465 152 R N 0.197 120.631 120.500 -0.111 0.000 2.081 152 R HA -0.014 4.326 4.340 0.000 0.000 0.235 152 R C 2.556 178.745 176.300 -0.186 0.000 1.131 152 R CA 0.509 56.527 56.100 -0.137 0.000 0.960 152 R CB -0.390 29.827 30.300 -0.138 0.000 0.856 152 R HN 0.235 nan 8.270 nan 0.000 0.436 153 L N 0.277 121.322 121.223 -0.296 0.000 2.012 153 L HA -0.212 4.128 4.340 0.000 0.000 0.210 153 L C 2.711 179.497 176.870 -0.140 0.000 1.073 153 L CA 1.453 56.136 54.840 -0.261 0.000 0.748 153 L CB -0.692 41.170 42.059 -0.329 0.000 0.891 153 L HN 0.266 nan 8.230 nan 0.000 0.431 154 A N -0.206 122.548 122.820 -0.111 0.000 1.902 154 A HA -0.228 4.092 4.320 0.000 0.000 0.217 154 A C 1.891 179.441 177.584 -0.056 0.000 1.181 154 A CA 1.967 53.965 52.037 -0.066 0.000 0.623 154 A CB -0.490 18.482 19.000 -0.046 0.000 0.818 154 A HN 0.373 nan 8.150 nan 0.000 0.443 155 D N -0.315 120.049 120.400 -0.060 0.000 2.144 155 D HA -0.088 4.552 4.640 0.000 0.000 0.199 155 D C 2.029 178.301 176.300 -0.047 0.000 0.984 155 D CA 1.269 55.241 54.000 -0.047 0.000 0.834 155 D CB -0.389 40.384 40.800 -0.045 0.000 0.955 155 D HN 0.226 nan 8.370 nan 0.000 0.465 156 V N 0.650 120.527 119.914 -0.062 0.000 2.358 156 V HA -0.196 3.924 4.120 0.000 0.000 0.246 156 V C 2.657 178.725 176.094 -0.043 0.000 1.047 156 V CA 0.930 63.198 62.300 -0.054 0.000 1.035 156 V CB -0.381 31.402 31.823 -0.067 0.000 0.658 156 V HN 0.057 nan 8.190 nan 0.000 0.452 157 V N 0.449 120.336 119.914 -0.045 0.000 2.332 157 V HA -0.309 3.811 4.120 0.000 0.000 0.248 157 V C 2.724 178.802 176.094 -0.026 0.000 1.055 157 V CA 2.171 64.451 62.300 -0.033 0.000 1.038 157 V CB -1.192 30.611 31.823 -0.033 0.000 0.651 157 V HN 0.575 nan 8.190 nan 0.000 0.450 158 A N -0.129 122.675 122.820 -0.027 0.000 1.908 158 A HA -0.135 4.186 4.320 0.000 0.000 0.218 158 A C 2.414 179.986 177.584 -0.019 0.000 1.181 158 A CA 2.167 54.191 52.037 -0.021 0.000 0.627 158 A CB -0.753 18.235 19.000 -0.020 0.000 0.818 158 A HN 0.595 nan 8.150 nan 0.000 0.445 159 A N -0.525 122.282 122.820 -0.022 0.000 1.930 159 A HA -0.107 4.213 4.320 0.000 0.000 0.217 159 A C 2.078 179.652 177.584 -0.017 0.000 1.175 159 A CA 1.669 53.694 52.037 -0.019 0.000 0.627 159 A CB -0.287 18.700 19.000 -0.022 0.000 0.815 159 A HN 0.346 nan 8.150 nan 0.000 0.443 160 K N 0.029 120.418 120.400 -0.019 0.000 2.097 160 K HA -0.139 4.181 4.320 0.000 0.000 0.205 160 K C 1.634 178.225 176.600 -0.014 0.000 1.050 160 K CA 1.492 57.769 56.287 -0.016 0.000 0.938 160 K CB -0.540 31.950 32.500 -0.018 0.000 0.718 160 K HN 0.610 nan 8.250 nan 0.000 0.442 161 D N 0.941 121.333 120.400 -0.014 0.000 2.092 161 D HA -0.144 4.496 4.640 0.000 0.000 0.193 161 D C 1.740 178.034 176.300 -0.010 0.000 0.994 161 D CA 1.805 55.798 54.000 -0.011 0.000 0.828 161 D CB 0.002 40.795 40.800 -0.012 0.000 0.963 161 D HN 0.120 nan 8.370 nan 0.000 0.450 162 A N 0.332 123.145 122.820 -0.011 0.000 1.908 162 A HA -0.223 4.097 4.320 0.000 0.000 0.218 162 A C 2.212 179.791 177.584 -0.009 0.000 1.181 162 A CA 1.974 54.006 52.037 -0.009 0.000 0.627 162 A CB -0.925 18.069 19.000 -0.010 0.000 0.818 162 A HN 0.484 nan 8.150 nan 0.000 0.445 163 E N -0.690 119.505 120.200 -0.010 0.000 2.085 163 E HA -0.216 4.134 4.350 0.000 0.000 0.194 163 E C 1.894 178.489 176.600 -0.008 0.000 0.994 163 E CA 1.446 57.840 56.400 -0.009 0.000 0.801 163 E CB -0.198 29.496 29.700 -0.010 0.000 0.743 163 E HN 0.429 nan 8.360 nan 0.000 0.453 164 L N 1.259 122.477 121.223 -0.008 0.000 2.093 164 L HA -0.167 4.173 4.340 0.000 0.000 0.208 164 L C 2.214 179.081 176.870 -0.006 0.000 1.085 164 L CA 1.692 56.528 54.840 -0.007 0.000 0.755 164 L CB -0.378 41.676 42.059 -0.007 0.000 0.904 164 L HN 0.162 nan 8.230 nan 0.000 0.435 165 Q N -0.894 118.902 119.800 -0.006 0.000 2.084 165 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 165 Q C 2.302 178.299 176.000 -0.005 0.000 0.978 165 Q CA 1.736 57.536 55.803 -0.006 0.000 0.844 165 Q CB -0.188 28.547 28.738 -0.006 0.000 0.898 165 Q HN 0.506 nan 8.270 nan 0.000 0.426 166 R N 0.097 120.593 120.500 -0.006 0.000 2.092 166 R HA -0.123 4.218 4.340 0.000 0.000 0.231 166 R C 2.291 178.588 176.300 -0.005 0.000 1.119 166 R CA 0.854 56.951 56.100 -0.005 0.000 0.970 166 R CB -0.334 29.963 30.300 -0.005 0.000 0.864 166 R HN 0.176 nan 8.270 nan 0.000 0.440 167 L N 0.825 122.045 121.223 -0.005 0.000 2.017 167 L HA -0.075 4.265 4.340 0.000 0.000 0.208 167 L C 2.237 179.104 176.870 -0.004 0.000 1.073 167 L CA 1.980 56.817 54.840 -0.005 0.000 0.745 167 L CB -0.684 41.372 42.059 -0.005 0.000 0.894 167 L HN 0.100 nan 8.230 nan 0.000 0.432 168 A N -0.574 122.243 122.820 -0.004 0.000 1.933 168 A HA -0.041 4.279 4.320 0.000 0.000 0.218 168 A C 2.334 179.916 177.584 -0.003 0.000 1.175 168 A CA 1.442 53.476 52.037 -0.004 0.000 0.628 168 A CB -1.570 17.427 19.000 -0.004 0.000 0.814 168 A HN 0.537 nan 8.150 nan 0.000 0.444 169 G N -0.196 108.602 108.800 -0.004 0.000 2.422 169 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 169 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 169 G C 1.634 176.532 174.900 -0.003 0.000 1.146 169 G CA 1.265 46.363 45.100 -0.003 0.000 0.769 169 G HN 0.616 nan 8.290 nan 0.000 0.547 170 K N 0.094 120.492 120.400 -0.003 0.000 2.026 170 K HA 0.051 4.371 4.320 0.000 0.000 0.208 170 K C 2.499 179.097 176.600 -0.003 0.000 1.048 170 K CA 0.827 57.112 56.287 -0.003 0.000 0.929 170 K CB -0.294 32.204 32.500 -0.003 0.000 0.713 170 K HN 0.338 nan 8.250 nan 0.000 0.439 171 L N 0.652 121.873 121.223 -0.003 0.000 2.046 171 L HA -0.177 4.163 4.340 0.000 0.000 0.208 171 L C 2.481 179.349 176.870 -0.002 0.000 1.077 171 L CA 1.648 56.487 54.840 -0.003 0.000 0.747 171 L CB -0.723 41.334 42.059 -0.003 0.000 0.896 171 L HN 0.278 nan 8.230 nan 0.000 0.432 172 T N -0.671 113.881 114.554 -0.003 0.000 2.746 172 T HA -0.105 4.245 4.350 0.000 0.000 0.267 172 T C 1.218 175.916 174.700 -0.002 0.000 1.039 172 T CA 0.948 63.047 62.100 -0.002 0.000 1.142 172 T CB -0.109 68.758 68.868 -0.002 0.000 0.866 172 T HN 0.258 nan 8.240 nan 0.000 0.444 173 R N 0.000 120.499 120.500 -0.002 0.000 2.786 173 R HA 0.000 4.340 4.340 0.000 0.000 0.208 173 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 173 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 173 R HN 0.000 nan 8.270 nan 0.000 0.535