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 2j1g_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.428 175.510 -0.137 0.000 1.280 71 N CA 0.000 53.004 53.050 -0.076 0.000 0.885 71 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 72 P HA 0.017 nan 4.420 nan 0.000 0.222 72 P C 1.554 178.496 177.300 -0.597 0.000 1.147 72 P CA 0.516 63.452 63.100 -0.273 0.000 0.790 72 P CB 0.123 31.728 31.700 -0.159 0.000 0.780 73 c N -0.235 117.975 118.600 -0.650 0.000 2.425 73 c HA -0.073 4.497 4.570 0.000 0.000 0.277 73 c C 2.706 176.565 174.090 -0.385 0.000 1.280 73 c CA 0.429 56.308 56.329 -0.749 0.000 1.744 73 c CB -1.713 40.589 42.510 -0.345 0.000 1.989 73 c HN 0.138 nan 8.230 nan 0.000 0.491 74 L N 0.556 121.636 121.223 -0.237 0.000 2.395 74 L HA -0.003 4.337 4.340 0.000 0.000 0.218 74 L C 2.482 179.279 176.870 -0.121 0.000 1.130 74 L CA 1.919 56.675 54.840 -0.140 0.000 0.826 74 L CB -0.612 41.390 42.059 -0.095 0.000 0.941 74 L HN 0.630 nan 8.230 nan 0.000 0.451 75 T N -4.608 109.858 114.554 -0.147 0.000 3.010 75 T HA 0.198 4.548 4.350 0.000 0.000 0.257 75 T C 0.941 175.588 174.700 -0.089 0.000 1.020 75 T CA 0.134 62.176 62.100 -0.096 0.000 0.938 75 T CB 0.271 69.095 68.868 -0.073 0.000 1.049 75 T HN 0.146 nan 8.240 nan 0.000 0.522 76 G N 2.944 111.647 108.800 -0.161 0.000 2.562 76 G HA2 0.571 4.531 3.960 0.000 0.000 0.275 76 G HA3 0.571 4.531 3.960 0.000 0.000 0.275 76 G C -2.654 172.282 174.900 0.060 0.000 1.196 76 G CA -1.552 43.519 45.100 -0.049 0.000 0.908 76 G HN 0.186 nan 8.290 nan 0.000 0.524 77 P HA 0.208 nan 4.420 nan 0.000 0.271 77 P C -0.051 177.318 177.300 0.115 0.000 1.216 77 P CA -0.368 62.772 63.100 0.066 0.000 0.776 77 P CB 1.520 33.214 31.700 -0.010 0.000 0.881 78 R N 0.633 121.161 120.500 0.047 0.000 2.282 78 R HA 0.169 4.509 4.340 0.000 0.000 0.195 78 R C 1.015 177.316 176.300 0.002 0.000 0.909 78 R CA 0.650 56.778 56.100 0.047 0.000 1.039 78 R CB -0.548 29.767 30.300 0.024 0.000 1.015 78 R HN 0.642 nan 8.270 nan 0.000 0.513 79 T N -4.730 109.807 114.554 -0.029 0.000 2.816 79 T HA 0.209 4.559 4.350 0.000 0.000 0.299 79 T C 0.995 175.640 174.700 -0.092 0.000 1.230 79 T CA -0.765 61.303 62.100 -0.054 0.000 1.007 79 T CB 1.558 70.390 68.868 -0.061 0.000 1.289 79 T HN -0.031 nan 8.240 nan 0.000 0.508 80 c N 0.578 119.118 118.600 -0.100 0.000 2.432 80 c HA 0.056 4.626 4.570 0.000 0.000 0.280 80 c C 2.661 176.656 174.090 -0.157 0.000 1.353 80 c CA 0.978 57.221 56.329 -0.143 0.000 1.766 80 c CB -1.202 41.250 42.510 -0.098 0.000 1.924 80 c HN 1.064 nan 8.230 nan 0.000 0.509 81 K N 1.664 121.977 120.400 -0.146 0.000 2.097 81 K HA -0.122 4.198 4.320 0.000 0.000 0.206 81 K C 1.419 177.946 176.600 -0.122 0.000 1.049 81 K CA 1.792 57.987 56.287 -0.153 0.000 0.933 81 K CB -0.507 31.893 32.500 -0.168 0.000 0.717 81 K HN 0.366 nan 8.250 nan 0.000 0.442 82 D N 0.265 120.601 120.400 -0.106 0.000 2.097 82 D HA -0.151 4.489 4.640 0.000 0.000 0.195 82 D C 1.921 178.163 176.300 -0.096 0.000 0.989 82 D CA 1.217 55.166 54.000 -0.084 0.000 0.827 82 D CB -0.184 40.578 40.800 -0.062 0.000 0.966 82 D HN 0.189 nan 8.370 nan 0.000 0.456 83 L N 0.106 121.236 121.223 -0.156 0.000 2.042 83 L HA -0.179 4.161 4.340 0.000 0.000 0.210 83 L C 2.402 179.203 176.870 -0.116 0.000 1.076 83 L CA 0.554 55.263 54.840 -0.218 0.000 0.749 83 L CB -0.383 41.367 42.059 -0.516 0.000 0.893 83 L HN 0.082 nan 8.230 nan 0.000 0.432 84 L N -0.045 121.086 121.223 -0.153 0.000 2.012 84 L HA -0.253 4.087 4.340 0.000 0.000 0.210 84 L C 2.025 178.810 176.870 -0.142 0.000 1.073 84 L CA 1.957 56.712 54.840 -0.143 0.000 0.748 84 L CB -0.764 41.241 42.059 -0.091 0.000 0.891 84 L HN 0.225 nan 8.230 nan 0.000 0.431 85 D N -0.334 120.010 120.400 -0.092 0.000 2.182 85 D HA -0.176 4.464 4.640 0.000 0.000 0.201 85 D C 2.104 178.357 176.300 -0.078 0.000 0.986 85 D CA 1.145 55.106 54.000 -0.065 0.000 0.847 85 D CB -0.177 40.591 40.800 -0.053 0.000 0.942 85 D HN 0.417 nan 8.370 nan 0.000 0.467 86 R N -0.514 119.941 120.500 -0.075 0.000 2.313 86 R HA 0.206 4.546 4.340 0.000 0.000 0.199 86 R C 1.057 177.227 176.300 -0.217 0.000 0.958 86 R CA 0.531 56.592 56.100 -0.066 0.000 1.047 86 R CB 0.303 30.630 30.300 0.045 0.000 0.955 86 R HN 0.151 nan 8.270 nan 0.000 0.481 87 G N 0.916 109.473 108.800 -0.405 0.000 2.130 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 87 G C -0.718 173.493 174.900 -1.148 0.000 0.999 87 G CA -0.434 44.144 45.100 -0.870 0.000 0.686 87 G HN 0.452 nan 8.290 nan 0.000 0.515 88 H N -0.400 118.250 119.070 -0.700 0.000 2.820 88 H HA 0.540 5.096 4.556 0.000 0.000 0.278 88 H C 0.688 175.762 175.328 -0.423 0.000 1.142 88 H CA -0.448 55.335 56.048 -0.443 0.000 1.346 88 H CB 0.311 29.891 29.762 -0.303 0.000 1.438 88 H HN 0.161 nan 8.280 nan 0.000 0.473 89 F N 1.162 121.154 119.950 0.070 0.000 2.714 89 F HA 0.124 4.651 4.527 0.000 0.000 0.294 89 F C 0.153 175.988 175.800 0.058 0.000 1.120 89 F CA -0.172 57.853 58.000 0.042 0.000 1.398 89 F CB 0.275 39.282 39.000 0.012 0.000 1.120 89 F HN 0.338 nan 8.300 nan 0.000 0.589 90 L N 0.096 121.460 121.223 0.235 0.000 2.334 90 L HA 0.320 4.660 4.340 0.000 0.000 0.277 90 L C 0.642 177.613 176.870 0.169 0.000 1.075 90 L CA -0.535 54.411 54.840 0.176 0.000 0.804 90 L CB 0.979 43.129 42.059 0.152 0.000 1.174 90 L HN -0.160 nan 8.230 nan 0.000 0.438 91 S N 1.064 116.835 115.700 0.118 0.000 2.585 91 S HA 0.765 5.235 4.470 0.000 0.000 0.273 91 S C 0.361 175.010 174.600 0.081 0.000 1.339 91 S CA 0.177 58.430 58.200 0.088 0.000 1.028 91 S CB 1.056 64.280 63.200 0.040 0.000 0.906 91 S HN 1.008 nan 8.310 nan 0.000 0.528 92 G N 0.368 109.184 108.800 0.027 0.000 2.341 92 G HA2 0.262 4.222 3.960 0.000 0.000 0.293 92 G HA3 0.262 4.222 3.960 0.000 0.000 0.293 92 G C -2.234 172.563 174.900 -0.172 0.000 1.298 92 G CA -1.162 43.904 45.100 -0.056 0.000 0.868 92 G HN 0.558 nan 8.290 nan 0.000 0.540 93 W N 0.532 121.722 121.300 -0.183 0.000 2.316 93 W HA 0.712 5.372 4.660 0.000 0.000 0.311 93 W C 0.307 176.583 176.519 -0.404 0.000 1.217 93 W CA 0.248 57.475 57.345 -0.197 0.000 1.199 93 W CB 1.008 30.357 29.460 -0.185 0.000 1.202 93 W HN 0.598 nan 8.180 nan 0.000 0.528 94 H N -0.244 118.868 119.070 0.069 0.000 2.895 94 H HA 0.321 4.877 4.556 0.000 0.000 0.373 94 H C -0.310 174.990 175.328 -0.048 0.000 1.174 94 H CA -1.033 54.997 56.048 -0.031 0.000 1.144 94 H CB 1.930 31.608 29.762 -0.139 0.000 1.793 94 H HN 0.196 nan 8.280 nan 0.000 0.551 95 T N 2.762 117.333 114.554 0.028 0.000 2.794 95 T HA 0.499 4.849 4.350 0.000 0.000 0.296 95 T C 0.036 174.631 174.700 -0.176 0.000 0.949 95 T CA -0.561 61.474 62.100 -0.107 0.000 1.101 95 T CB -0.489 68.276 68.868 -0.171 0.000 0.905 95 T HN 0.503 nan 8.240 nan 0.000 0.516 96 I N 2.121 122.553 120.570 -0.231 0.000 3.023 96 I HA 0.664 4.834 4.170 0.000 0.000 0.312 96 I C -1.495 174.387 176.117 -0.392 0.000 1.056 96 I CA -1.676 59.505 61.300 -0.198 0.000 1.033 96 I CB 1.759 39.713 38.000 -0.077 0.000 1.233 96 I HN 0.457 nan 8.210 nan 0.000 0.462 97 Y N 3.060 123.348 120.300 -0.020 0.000 2.334 97 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 97 Y C 0.063 175.951 175.900 -0.020 0.000 0.960 97 Y CA -0.597 57.493 58.100 -0.017 0.000 1.164 97 Y CB 1.371 39.821 38.460 -0.017 0.000 1.155 97 Y HN 0.370 nan 8.280 nan 0.000 0.478 98 L N 5.234 126.500 121.223 0.072 0.000 2.474 98 L HA 0.119 4.459 4.340 0.000 0.000 0.259 98 L C -1.226 175.675 176.870 0.053 0.000 1.232 98 L CA -1.526 53.336 54.840 0.037 0.000 0.821 98 L CB 0.281 42.346 42.059 0.010 0.000 1.108 98 L HN 0.412 nan 8.230 nan 0.000 0.495 99 P HA -0.174 nan 4.420 nan 0.000 0.217 99 P C 0.395 177.710 177.300 0.025 0.000 1.148 99 P CA 1.218 64.326 63.100 0.014 0.000 0.828 99 P CB -0.033 31.662 31.700 -0.009 0.000 0.783 100 D N -2.422 117.997 120.400 0.031 0.000 2.336 100 D HA 0.013 4.653 4.640 0.000 0.000 0.228 100 D C 0.224 176.556 176.300 0.054 0.000 1.120 100 D CA -0.601 53.420 54.000 0.036 0.000 0.839 100 D CB -1.324 39.497 40.800 0.034 0.000 0.932 100 D HN 0.083 nan 8.370 nan 0.000 0.509 101 c N -0.261 118.387 118.600 0.080 0.000 4.593 101 c HA -0.205 4.365 4.570 0.000 0.000 0.263 101 c C 0.848 175.050 174.090 0.186 0.000 1.378 101 c CA 0.060 56.474 56.329 0.141 0.000 1.666 101 c CB -2.740 39.817 42.510 0.077 0.000 1.603 101 c HN 0.620 nan 8.230 nan 0.000 0.704 102 R N 2.148 122.710 120.500 0.104 0.000 2.449 102 R HA 0.285 4.625 4.340 0.000 0.000 0.296 102 R C -2.044 174.260 176.300 0.007 0.000 1.047 102 R CA -0.491 55.646 56.100 0.061 0.000 1.018 102 R CB 0.657 30.974 30.300 0.029 0.000 0.962 102 R HN 0.326 nan 8.270 nan 0.000 0.428 103 P HA 0.107 nan 4.420 nan 0.000 0.279 103 P C -1.115 176.067 177.300 -0.196 0.000 1.239 103 P CA -0.140 62.770 63.100 -0.317 0.000 0.789 103 P CB 1.026 32.536 31.700 -0.316 0.000 0.933 104 L N 2.176 123.269 121.223 -0.217 0.000 2.470 104 L HA 0.308 4.648 4.340 0.000 0.000 0.268 104 L C -0.599 176.216 176.870 -0.092 0.000 0.964 104 L CA -0.444 54.327 54.840 -0.115 0.000 0.839 104 L CB 2.445 44.459 42.059 -0.074 0.000 1.276 104 L HN 0.267 nan 8.230 nan 0.000 0.403 105 T N 4.091 118.621 114.554 -0.041 0.000 2.729 105 T HA 0.416 4.766 4.350 0.000 0.000 0.296 105 T C -0.046 174.782 174.700 0.213 0.000 0.928 105 T CA -0.258 61.871 62.100 0.048 0.000 1.045 105 T CB 0.822 69.688 68.868 -0.003 0.000 0.902 105 T HN 0.426 nan 8.240 nan 0.000 0.500 106 V N 2.211 122.243 119.914 0.197 0.000 3.001 106 V HA 0.779 4.900 4.120 0.000 0.000 0.314 106 V C -0.644 175.278 176.094 -0.286 0.000 1.099 106 V CA -1.494 60.836 62.300 0.050 0.000 0.989 106 V CB 1.831 33.636 31.823 -0.030 0.000 1.040 106 V HN 0.597 nan 8.190 nan 0.000 0.434 107 L N 3.202 123.866 121.223 -0.931 0.000 2.260 107 L HA 0.625 4.965 4.340 0.000 0.000 0.289 107 L C -0.146 176.479 176.870 -0.407 0.000 1.057 107 L CA 0.221 54.376 54.840 -1.141 0.000 0.811 107 L CB 0.071 41.210 42.059 -1.533 0.000 1.184 107 L HN 0.943 nan 8.230 nan 0.000 0.429 108 c N 3.809 122.279 118.600 -0.217 0.000 2.330 108 c HA 0.375 4.945 4.570 0.000 0.000 0.344 108 c C 0.096 174.164 174.090 -0.036 0.000 1.273 108 c CA -0.771 55.514 56.329 -0.074 0.000 1.879 108 c CB 0.523 42.998 42.510 -0.059 0.000 2.376 108 c HN 0.732 nan 8.230 nan 0.000 0.534 109 D N 3.565 123.986 120.400 0.034 0.000 2.396 109 D HA 0.263 4.903 4.640 0.000 0.000 0.225 109 D C 0.496 176.878 176.300 0.136 0.000 1.121 109 D CA -0.316 53.727 54.000 0.073 0.000 0.853 109 D CB 0.709 41.553 40.800 0.074 0.000 1.043 109 D HN 0.350 nan 8.370 nan 0.000 0.500 110 M N 2.266 121.923 119.600 0.096 0.000 2.428 110 M HA 0.085 4.565 4.480 0.000 0.000 0.239 110 M C 0.760 177.130 176.300 0.116 0.000 1.121 110 M CA 0.123 55.486 55.300 0.104 0.000 1.019 110 M CB -0.037 32.625 32.600 0.104 0.000 1.485 110 M HN 0.281 nan 8.290 nan 0.000 0.484 111 D N 0.388 120.846 120.400 0.097 0.000 2.379 111 D HA 0.046 4.686 4.640 0.000 0.000 0.218 111 D C -0.091 176.230 176.300 0.036 0.000 1.006 111 D CA 0.829 54.862 54.000 0.055 0.000 0.893 111 D CB 0.753 41.570 40.800 0.029 0.000 1.019 111 D HN 0.072 nan 8.370 nan 0.000 0.503 112 T N 0.878 115.463 114.554 0.051 0.000 2.806 112 T HA 0.174 4.524 4.350 0.000 0.000 0.290 112 T C -0.419 174.351 174.700 0.116 0.000 0.966 112 T CA -0.343 61.746 62.100 -0.019 0.000 1.060 112 T CB 1.266 70.025 68.868 -0.183 0.000 0.927 112 T HN 0.042 nan 8.240 nan 0.000 0.485 113 D N 1.924 122.336 120.400 0.020 0.000 2.735 113 D HA -0.195 4.445 4.640 0.000 0.000 0.235 113 D C 1.264 177.695 176.300 0.218 0.000 1.175 113 D CA 1.952 56.005 54.000 0.089 0.000 0.683 113 D CB -1.291 39.550 40.800 0.069 0.000 1.008 113 D HN 1.135 nan 8.370 nan 0.000 0.416 114 G N -1.138 107.727 108.800 0.108 0.000 2.253 114 G HA2 0.065 4.025 3.960 0.000 0.000 0.251 114 G HA3 0.065 4.025 3.960 0.000 0.000 0.251 114 G C 1.433 176.362 174.900 0.049 0.000 0.998 114 G CA 0.716 45.850 45.100 0.057 0.000 0.621 114 G HN 1.900 nan 8.290 nan 0.000 0.524 115 G N -1.141 107.745 108.800 0.144 0.000 2.828 115 G HA2 0.460 4.420 3.960 0.000 0.000 0.463 115 G HA3 0.460 4.420 3.960 0.000 0.000 0.463 115 G C 1.474 176.296 174.900 -0.130 0.000 1.394 115 G CA 1.223 46.391 45.100 0.114 0.000 0.862 115 G HN 2.576 nan 8.290 nan 0.000 0.540 116 G N -2.289 106.458 108.800 -0.088 0.000 2.132 116 G HA2 -0.115 3.845 3.960 0.000 0.000 0.228 116 G HA3 -0.115 3.845 3.960 0.000 0.000 0.228 116 G C 0.293 175.037 174.900 -0.259 0.000 1.000 116 G CA 0.891 45.870 45.100 -0.203 0.000 0.693 116 G HN 1.550 nan 8.290 nan 0.000 0.515 117 W N 0.562 121.828 121.300 -0.056 0.000 2.365 117 W HA 0.599 5.259 4.660 0.000 0.000 0.316 117 W C 0.603 177.085 176.519 -0.062 0.000 1.164 117 W CA -0.410 56.904 57.345 -0.051 0.000 1.204 117 W CB 1.123 30.546 29.460 -0.062 0.000 1.213 117 W HN 0.040 nan 8.180 nan 0.000 0.539 118 T N 3.121 117.793 114.554 0.197 0.000 2.733 118 T HA 0.305 4.655 4.350 0.000 0.000 0.294 118 T C -0.196 174.587 174.700 0.139 0.000 0.956 118 T CA -0.598 61.568 62.100 0.110 0.000 0.987 118 T CB 0.319 69.241 68.868 0.090 0.000 0.920 118 T HN 0.095 nan 8.240 nan 0.000 0.470 119 V N 5.848 125.790 119.914 0.047 0.000 2.432 119 V HA 0.235 4.355 4.120 0.000 0.000 0.271 119 V C 0.659 176.838 176.094 0.142 0.000 1.046 119 V CA -0.327 61.973 62.300 -0.000 0.000 0.945 119 V CB -0.053 31.753 31.823 -0.028 0.000 0.992 119 V HN 0.965 nan 8.190 nan 0.000 0.471 120 F N 1.345 121.287 119.950 -0.012 0.000 2.704 120 F HA 0.483 5.010 4.527 0.000 0.000 0.304 120 F C 0.514 176.144 175.800 -0.283 0.000 1.094 120 F CA -0.117 57.839 58.000 -0.074 0.000 1.275 120 F CB 0.366 39.227 39.000 -0.232 0.000 1.073 120 F HN 0.437 nan 8.300 nan 0.000 0.586 121 Q N 1.864 121.288 119.800 -0.628 0.000 2.315 121 Q HA 0.480 4.820 4.340 0.000 0.000 0.273 121 Q C -1.702 173.923 176.000 -0.624 0.000 1.053 121 Q CA -0.555 54.958 55.803 -0.483 0.000 0.817 121 Q CB 2.881 31.597 28.738 -0.036 0.000 1.326 121 Q HN 0.542 nan 8.270 nan 0.000 0.423 122 R N 2.521 122.615 120.500 -0.677 0.000 2.548 122 R HA 0.505 4.845 4.340 0.000 0.000 0.280 122 R C -1.352 174.827 176.300 -0.201 0.000 1.061 122 R CA -0.526 55.314 56.100 -0.434 0.000 0.915 122 R CB 1.191 31.223 30.300 -0.446 0.000 1.210 122 R HN 0.492 nan 8.270 nan 0.000 0.442 123 R N 3.161 123.572 120.500 -0.148 0.000 2.599 123 R HA 0.456 4.796 4.340 0.000 0.000 0.295 123 R C -0.521 175.795 176.300 0.026 0.000 0.963 123 R CA -0.690 55.368 56.100 -0.070 0.000 0.883 123 R CB 1.934 32.189 30.300 -0.075 0.000 1.171 123 R HN 0.470 nan 8.270 nan 0.000 0.450 124 V N 0.815 120.763 119.914 0.056 0.000 3.188 124 V HA 0.016 4.137 4.120 0.000 0.000 0.258 124 V C -0.553 175.538 176.094 -0.006 0.000 1.702 124 V CA 1.111 63.441 62.300 0.050 0.000 1.020 124 V CB 0.612 32.450 31.823 0.023 0.000 0.884 124 V HN 0.885 nan 8.190 nan 0.000 0.399 125 D N -1.292 118.909 120.400 -0.332 0.000 2.489 125 D HA 0.213 4.853 4.640 0.000 0.000 0.343 125 D C 1.267 176.976 176.300 -0.986 0.000 1.295 125 D CA 0.874 54.563 54.000 -0.518 0.000 0.908 125 D CB 0.120 40.822 40.800 -0.163 0.000 1.382 125 D HN 0.903 nan 8.370 nan 0.000 0.468 126 G N 0.838 108.875 108.800 -1.272 0.000 2.143 126 G HA2 -0.337 3.623 3.960 0.000 0.000 0.248 126 G HA3 -0.337 3.623 3.960 0.000 0.000 0.248 126 G C 1.104 175.883 174.900 -0.201 0.000 0.991 126 G CA 1.048 45.698 45.100 -0.749 0.000 0.689 126 G HN 0.930 nan 8.290 nan 0.000 0.522 127 S N -1.891 113.734 115.700 -0.126 0.000 2.489 127 S HA 0.412 4.882 4.470 0.000 0.000 0.228 127 S C 0.873 175.526 174.600 0.089 0.000 0.995 127 S CA 0.887 59.085 58.200 -0.003 0.000 0.934 127 S CB 0.615 63.820 63.200 0.007 0.000 0.771 127 S HN 0.875 nan 8.310 nan 0.000 0.522 128 V N 2.564 122.589 119.914 0.185 0.000 2.513 128 V HA 0.405 4.525 4.120 0.000 0.000 0.299 128 V C -0.632 175.700 176.094 0.396 0.000 1.035 128 V CA -0.976 61.499 62.300 0.292 0.000 0.889 128 V CB 1.652 33.715 31.823 0.399 0.000 0.988 128 V HN 0.257 nan 8.190 nan 0.000 0.440 129 D N 2.744 123.294 120.400 0.250 0.000 2.325 129 D HA 0.212 4.852 4.640 0.000 0.000 0.251 129 D C 0.132 176.559 176.300 0.212 0.000 1.196 129 D CA 0.027 54.168 54.000 0.235 0.000 0.866 129 D CB 0.805 41.665 40.800 0.099 0.000 1.101 129 D HN 0.356 nan 8.370 nan 0.000 0.476 130 F N 2.658 122.740 119.950 0.221 0.000 2.727 130 F HA 0.103 4.630 4.527 0.000 0.000 0.302 130 F C 0.522 176.507 175.800 0.309 0.000 1.097 130 F CA -0.360 57.833 58.000 0.321 0.000 1.330 130 F CB -0.183 39.074 39.000 0.429 0.000 1.084 130 F HN 0.409 nan 8.300 nan 0.000 0.578 131 Y N 3.317 123.736 120.300 0.198 0.000 2.623 131 Y HA 0.341 4.891 4.550 0.000 0.000 0.341 131 Y C 0.170 176.099 175.900 0.048 0.000 1.292 131 Y CA -0.851 57.333 58.100 0.140 0.000 1.840 131 Y CB -0.749 37.768 38.460 0.094 0.000 1.865 131 Y HN -0.162 nan 8.280 nan 0.000 0.440 132 R N 1.754 122.241 120.500 -0.022 0.000 2.888 132 R HA 0.279 4.619 4.340 0.000 0.000 0.266 132 R C -0.408 175.894 176.300 0.003 0.000 1.020 132 R CA -0.873 55.108 56.100 -0.198 0.000 0.963 132 R CB 1.058 30.952 30.300 -0.676 0.000 1.197 132 R HN 0.545 nan 8.270 nan 0.000 0.481 133 D N -0.613 119.769 120.400 -0.030 0.000 2.433 133 D HA -0.039 4.602 4.640 0.000 0.000 0.255 133 D C 1.002 177.462 176.300 0.267 0.000 1.226 133 D CA -0.564 53.492 54.000 0.093 0.000 1.015 133 D CB 0.578 41.409 40.800 0.052 0.000 1.091 133 D HN 0.498 nan 8.370 nan 0.000 0.527 134 W N 0.311 121.685 121.300 0.123 0.000 2.335 134 W HA -0.253 4.407 4.660 0.000 0.000 0.311 134 W C 1.881 178.524 176.519 0.207 0.000 1.213 134 W CA 2.249 59.713 57.345 0.198 0.000 1.274 134 W CB -0.480 29.073 29.460 0.155 0.000 1.148 134 W HN 0.523 nan 8.180 nan 0.000 0.498 135 A N 0.523 123.528 122.820 0.309 0.000 1.908 135 A HA -0.243 4.077 4.320 0.000 0.000 0.218 135 A C 1.928 179.565 177.584 0.088 0.000 1.181 135 A CA 2.826 54.973 52.037 0.183 0.000 0.627 135 A CB -1.306 17.791 19.000 0.162 0.000 0.818 135 A HN 0.342 nan 8.150 nan 0.000 0.445 136 T N -1.648 112.942 114.554 0.060 0.000 2.737 136 T HA -0.123 4.228 4.350 0.000 0.000 0.265 136 T C 1.744 176.489 174.700 0.074 0.000 1.038 136 T CA 1.624 63.721 62.100 -0.004 0.000 1.144 136 T CB -0.438 68.309 68.868 -0.202 0.000 0.866 136 T HN 0.531 nan 8.240 nan 0.000 0.434 137 Y N 1.530 121.855 120.300 0.043 0.000 2.274 137 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 137 Y C 2.519 178.383 175.900 -0.060 0.000 1.145 137 Y CA 1.110 59.241 58.100 0.051 0.000 1.203 137 Y CB -0.098 38.282 38.460 -0.132 0.000 0.984 137 Y HN 0.110 nan 8.280 nan 0.000 0.533 138 K N 0.769 121.121 120.400 -0.080 0.000 2.026 138 K HA -0.254 4.066 4.320 0.000 0.000 0.208 138 K C 1.963 178.552 176.600 -0.018 0.000 1.048 138 K CA 1.959 58.157 56.287 -0.150 0.000 0.929 138 K CB -0.141 32.315 32.500 -0.073 0.000 0.713 138 K HN 0.523 nan 8.250 nan 0.000 0.439 139 Q N -0.508 119.320 119.800 0.047 0.000 2.354 139 Q HA 0.152 4.492 4.340 0.000 0.000 0.203 139 Q C 0.404 176.444 176.000 0.065 0.000 0.933 139 Q CA 0.518 56.353 55.803 0.054 0.000 0.901 139 Q CB 0.395 29.167 28.738 0.057 0.000 1.007 139 Q HN 0.306 nan 8.270 nan 0.000 0.495 140 G N 1.053 109.936 108.800 0.138 0.000 2.663 140 G HA2 0.048 4.009 3.960 0.000 0.000 0.686 140 G HA3 0.048 4.009 3.960 0.000 0.000 0.686 140 G C -0.677 174.324 174.900 0.168 0.000 1.246 140 G CA -0.457 44.715 45.100 0.121 0.000 0.795 140 G HN 0.615 nan 8.290 nan 0.000 0.627 141 F N -1.381 118.564 119.950 -0.010 0.000 2.773 141 F HA 0.900 5.427 4.527 0.000 0.000 0.314 141 F C 0.684 176.465 175.800 -0.031 0.000 1.160 141 F CA 0.134 58.082 58.000 -0.085 0.000 0.920 141 F CB 0.989 39.858 39.000 -0.217 0.000 1.323 141 F HN 2.524 nan 8.300 nan 0.000 0.457 142 G N 0.689 109.594 108.800 0.174 0.000 2.416 142 G HA2 0.405 4.366 3.960 0.000 0.000 0.203 142 G HA3 0.405 4.366 3.960 0.000 0.000 0.203 142 G C -1.266 173.688 174.900 0.089 0.000 1.227 142 G CA -0.338 44.849 45.100 0.145 0.000 1.041 142 G HN 1.815 nan 8.290 nan 0.000 0.546 143 S N -1.291 114.483 115.700 0.123 0.000 2.540 143 S HA 0.632 5.102 4.470 0.000 0.000 0.275 143 S C 1.125 175.700 174.600 -0.042 0.000 1.123 143 S CA 0.074 58.273 58.200 -0.002 0.000 0.907 143 S CB 1.709 64.928 63.200 0.031 0.000 1.081 143 S HN 0.769 nan 8.310 nan 0.000 0.476 144 R N 1.894 122.164 120.500 -0.383 0.000 2.189 144 R HA -0.011 4.329 4.340 0.000 0.000 0.223 144 R C 0.984 177.241 176.300 -0.071 0.000 1.092 144 R CA 0.903 56.584 56.100 -0.698 0.000 0.989 144 R CB -0.389 29.066 30.300 -1.409 0.000 0.876 144 R HN 0.489 nan 8.270 nan 0.000 0.457 145 L N -1.034 120.171 121.223 -0.030 0.000 2.376 145 L HA 0.023 4.363 4.340 0.000 0.000 0.219 145 L C 1.592 178.556 176.870 0.156 0.000 1.133 145 L CA 1.493 56.371 54.840 0.063 0.000 0.816 145 L CB -0.159 41.909 42.059 0.016 0.000 0.933 145 L HN 0.303 nan 8.230 nan 0.000 0.449 146 G N -2.217 106.720 108.800 0.228 0.000 3.311 146 G HA2 0.128 4.088 3.960 0.000 0.000 0.130 146 G HA3 0.128 4.088 3.960 0.000 0.000 0.130 146 G C -0.493 174.622 174.900 0.360 0.000 1.323 146 G CA -0.431 44.818 45.100 0.248 0.000 1.262 146 G HN 0.154 nan 8.290 nan 0.000 0.678 147 E N 0.286 120.680 120.200 0.325 0.000 2.204 147 E HA 0.606 4.956 4.350 0.000 0.000 0.276 147 E C -1.271 175.622 176.600 0.488 0.000 0.974 147 E CA -0.626 55.987 56.400 0.355 0.000 0.815 147 E CB 2.092 32.002 29.700 0.349 0.000 1.119 147 E HN 0.449 nan 8.360 nan 0.000 0.393 148 F N -0.641 119.511 119.950 0.336 0.000 2.741 148 F HA 0.501 5.028 4.527 0.000 0.000 0.311 148 F C -1.995 173.858 175.800 0.090 0.000 1.149 148 F CA -1.236 56.807 58.000 0.072 0.000 0.930 148 F CB 1.176 40.233 39.000 0.095 0.000 1.312 148 F HN 0.510 nan 8.300 nan 0.000 0.450 149 W N 5.853 126.865 121.300 -0.480 0.000 2.538 149 W HA 0.382 5.043 4.660 0.000 0.000 0.322 149 W C -0.416 176.078 176.519 -0.042 0.000 1.028 149 W CA -0.900 56.252 57.345 -0.322 0.000 1.228 149 W CB 2.101 31.089 29.460 -0.787 0.000 1.356 149 W HN 0.866 nan 8.180 nan 0.000 0.452 150 L N 4.845 125.965 121.223 -0.172 0.000 2.275 150 L HA 0.084 4.424 4.340 0.000 0.000 0.215 150 L C 0.846 177.614 176.870 -0.170 0.000 1.119 150 L CA 2.037 56.853 54.840 -0.040 0.000 0.790 150 L CB -0.413 41.655 42.059 0.015 0.000 0.919 150 L HN 0.741 nan 8.230 nan 0.000 0.443 151 G N -0.756 107.829 108.800 -0.359 0.000 2.885 151 G HA2 -0.202 3.758 3.960 0.000 0.000 0.685 151 G HA3 -0.202 3.758 3.960 0.000 0.000 0.685 151 G C -0.062 174.722 174.900 -0.194 0.000 1.216 151 G CA -0.234 44.820 45.100 -0.077 0.000 0.790 151 G HN 0.084 nan 8.290 nan 0.000 0.631 152 N N 0.666 119.249 118.700 -0.195 0.000 2.166 152 N HA -0.075 4.665 4.740 0.000 0.000 0.186 152 N C 1.658 176.917 175.510 -0.418 0.000 1.019 152 N CA 1.500 54.191 53.050 -0.598 0.000 0.856 152 N CB -0.061 37.476 38.487 -1.583 0.000 0.993 152 N HN 0.639 nan 8.380 nan 0.000 0.426 153 D N 0.788 121.081 120.400 -0.179 0.000 2.117 153 D HA -0.079 4.561 4.640 0.000 0.000 0.197 153 D C 1.496 177.824 176.300 0.046 0.000 0.987 153 D CA 0.771 54.815 54.000 0.074 0.000 0.829 153 D CB -0.295 40.568 40.800 0.104 0.000 0.961 153 D HN 0.211 nan 8.370 nan 0.000 0.460 154 N N 0.500 119.176 118.700 -0.040 0.000 2.142 154 N HA -0.063 4.677 4.740 0.000 0.000 0.186 154 N C 2.112 177.566 175.510 -0.093 0.000 1.023 154 N CA 0.422 53.439 53.050 -0.055 0.000 0.852 154 N CB -0.259 38.185 38.487 -0.072 0.000 0.998 154 N HN 0.266 nan 8.380 nan 0.000 0.424 155 I N 0.637 121.101 120.570 -0.176 0.000 2.226 155 I HA -0.273 3.897 4.170 0.000 0.000 0.245 155 I C 2.458 178.499 176.117 -0.126 0.000 1.100 155 I CA 1.073 62.227 61.300 -0.243 0.000 1.374 155 I CB -0.401 37.326 38.000 -0.454 0.000 1.057 155 I HN 0.321 nan 8.210 nan 0.000 0.413 156 H N 1.459 120.463 119.070 -0.111 0.000 2.319 156 H HA -0.194 4.362 4.556 0.000 0.000 0.299 156 H C 2.230 177.539 175.328 -0.031 0.000 1.092 156 H CA 1.799 57.826 56.048 -0.034 0.000 1.302 156 H CB 0.220 30.034 29.762 0.087 0.000 1.373 156 H HN 0.348 nan 8.280 nan 0.000 0.497 157 A N 1.262 123.995 122.820 -0.145 0.000 1.902 157 A HA -0.104 4.216 4.320 0.000 0.000 0.217 157 A C 2.756 180.245 177.584 -0.158 0.000 1.181 157 A CA 1.272 53.207 52.037 -0.171 0.000 0.623 157 A CB -0.842 18.133 19.000 -0.043 0.000 0.818 157 A HN 0.444 nan 8.150 nan 0.000 0.443 158 L N -0.346 120.809 121.223 -0.113 0.000 2.201 158 L HA -0.101 4.239 4.340 0.000 0.000 0.212 158 L C 2.408 179.233 176.870 -0.074 0.000 1.105 158 L CA 1.644 56.442 54.840 -0.071 0.000 0.775 158 L CB -0.264 41.772 42.059 -0.038 0.000 0.913 158 L HN 0.671 nan 8.230 nan 0.000 0.440 159 T N -5.640 108.838 114.554 -0.127 0.000 3.003 159 T HA 0.289 4.639 4.350 0.000 0.000 0.261 159 T C 1.635 176.245 174.700 -0.151 0.000 1.003 159 T CA 0.359 62.397 62.100 -0.104 0.000 0.917 159 T CB 0.453 69.252 68.868 -0.116 0.000 1.084 159 T HN 0.124 nan 8.240 nan 0.000 0.522 160 A N 0.549 123.217 122.820 -0.253 0.000 1.969 160 A HA 0.228 4.548 4.320 0.000 0.000 0.218 160 A C 1.280 178.792 177.584 -0.120 0.000 1.169 160 A CA 0.995 52.875 52.037 -0.262 0.000 0.635 160 A CB -0.261 18.427 19.000 -0.520 0.000 0.810 160 A HN 0.514 nan 8.150 nan 0.000 0.445 161 Q N -3.269 116.473 119.800 -0.096 0.000 2.484 161 Q HA 0.533 4.873 4.340 0.000 0.000 0.285 161 Q C 0.191 176.169 176.000 -0.037 0.000 1.097 161 Q CA 0.311 56.082 55.803 -0.052 0.000 0.802 161 Q CB 1.625 30.336 28.738 -0.044 0.000 1.444 161 Q HN 1.197 nan 8.270 nan 0.000 0.429 162 G N 0.419 109.205 108.800 -0.023 0.000 2.697 162 G HA2 -0.182 3.778 3.960 0.000 0.000 0.240 162 G HA3 -0.182 3.778 3.960 0.000 0.000 0.240 162 G C -1.026 173.870 174.900 -0.006 0.000 1.346 162 G CA -0.140 44.951 45.100 -0.015 0.000 0.887 162 G HN 0.762 nan 8.290 nan 0.000 0.569 163 T N 0.925 115.480 114.554 0.003 0.000 2.847 163 T HA 0.631 4.981 4.350 0.000 0.000 0.291 163 T C -0.136 174.587 174.700 0.039 0.000 0.998 163 T CA 0.015 62.129 62.100 0.022 0.000 0.967 163 T CB 1.532 70.415 68.868 0.025 0.000 0.954 163 T HN 0.781 nan 8.240 nan 0.000 0.441 164 S N 3.379 119.125 115.700 0.076 0.000 2.442 164 S HA 0.326 4.796 4.470 0.000 0.000 0.297 164 S C 0.317 175.035 174.600 0.197 0.000 1.131 164 S CA -1.041 57.233 58.200 0.124 0.000 1.092 164 S CB 0.743 64.046 63.200 0.171 0.000 0.998 164 S HN 0.798 nan 8.310 nan 0.000 0.478 165 E N 2.040 122.354 120.200 0.190 0.000 2.318 165 E HA 0.544 4.894 4.350 0.000 0.000 0.265 165 E C -0.803 176.036 176.600 0.398 0.000 1.069 165 E CA -0.873 55.695 56.400 0.279 0.000 0.893 165 E CB 0.761 30.606 29.700 0.241 0.000 1.076 165 E HN 0.325 nan 8.360 nan 0.000 0.414 166 L N 1.393 122.847 121.223 0.385 0.000 2.346 166 L HA 0.487 4.827 4.340 0.000 0.000 0.276 166 L C -0.830 176.174 176.870 0.224 0.000 1.006 166 L CA -0.553 54.441 54.840 0.256 0.000 0.817 166 L CB 1.648 43.733 42.059 0.044 0.000 1.272 166 L HN 0.680 nan 8.230 nan 0.000 0.421 167 R N 2.374 122.847 120.500 -0.045 0.000 2.621 167 R HA 0.711 5.051 4.340 0.000 0.000 0.292 167 R C -1.376 174.762 176.300 -0.270 0.000 0.969 167 R CA -0.402 55.538 56.100 -0.267 0.000 0.887 167 R CB 1.822 31.549 30.300 -0.956 0.000 1.180 167 R HN 0.760 nan 8.270 nan 0.000 0.450 168 T N 3.018 117.468 114.554 -0.174 0.000 2.792 168 T HA 0.320 4.670 4.350 0.000 0.000 0.280 168 T C -1.230 173.280 174.700 -0.316 0.000 0.990 168 T CA -0.703 61.228 62.100 -0.280 0.000 0.960 168 T CB 1.174 69.846 68.868 -0.326 0.000 0.939 168 T HN 0.439 nan 8.240 nan 0.000 0.439 169 D N 3.007 123.199 120.400 -0.347 0.000 2.362 169 D HA 0.569 5.209 4.640 0.000 0.000 0.247 169 D C -0.625 175.447 176.300 -0.381 0.000 1.050 169 D CA -0.333 53.494 54.000 -0.290 0.000 0.839 169 D CB 2.203 42.852 40.800 -0.251 0.000 1.283 169 D HN 0.336 nan 8.370 nan 0.000 0.477 170 L N 1.296 122.268 121.223 -0.418 0.000 2.431 170 L HA 0.570 4.910 4.340 0.000 0.000 0.266 170 L C -0.797 175.814 176.870 -0.432 0.000 0.978 170 L CA -0.982 53.489 54.840 -0.615 0.000 0.822 170 L CB 2.490 43.841 42.059 -1.180 0.000 1.310 170 L HN -0.015 nan 8.230 nan 0.000 0.409 171 V N 0.684 120.385 119.914 -0.354 0.000 2.638 171 V HA 0.369 4.489 4.120 0.000 0.000 0.306 171 V C -0.771 175.270 176.094 -0.088 0.000 1.052 171 V CA -0.763 61.302 62.300 -0.391 0.000 0.885 171 V CB 2.027 33.427 31.823 -0.704 0.000 0.999 171 V HN 0.854 nan 8.190 nan 0.000 0.424 172 D N 2.396 122.792 120.400 -0.007 0.000 2.506 172 D HA 0.288 4.928 4.640 0.000 0.000 0.272 172 D C 0.483 176.756 176.300 -0.045 0.000 1.214 172 D CA -0.643 53.418 54.000 0.101 0.000 1.067 172 D CB 0.637 41.474 40.800 0.061 0.000 1.117 172 D HN 0.272 nan 8.370 nan 0.000 0.578 173 F N -0.959 119.096 119.950 0.175 0.000 2.802 173 F HA 0.125 4.652 4.527 0.000 0.000 0.300 173 F C 1.641 177.487 175.800 0.076 0.000 1.168 173 F CA 0.341 58.403 58.000 0.103 0.000 1.433 173 F CB -0.035 39.018 39.000 0.089 0.000 1.115 173 F HN 0.335 nan 8.300 nan 0.000 0.582 174 E N -0.583 119.729 120.200 0.187 0.000 2.476 174 E HA -0.028 4.322 4.350 0.000 0.000 0.196 174 E C -0.043 176.599 176.600 0.071 0.000 1.029 174 E CA 0.115 56.582 56.400 0.112 0.000 0.896 174 E CB 0.146 29.891 29.700 0.075 0.000 1.012 174 E HN 0.114 nan 8.360 nan 0.000 0.475 175 D N 1.030 121.452 120.400 0.036 0.000 3.068 175 D HA -0.130 4.510 4.640 0.000 0.000 0.218 175 D C -0.845 175.514 176.300 0.098 0.000 1.145 175 D CA 0.402 54.429 54.000 0.045 0.000 0.896 175 D CB -1.177 39.691 40.800 0.112 0.000 1.105 175 D HN 0.128 nan 8.370 nan 0.000 0.423 176 N N 0.663 119.381 118.700 0.030 0.000 2.444 176 N HA 0.211 4.951 4.740 0.000 0.000 0.271 176 N C -0.482 175.037 175.510 0.014 0.000 1.069 176 N CA 0.103 53.201 53.050 0.080 0.000 0.965 176 N CB 0.435 38.940 38.487 0.031 0.000 1.092 176 N HN 0.186 nan 8.380 nan 0.000 0.476 177 Y N 1.177 121.484 120.300 0.010 0.000 2.320 177 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 177 Y C 0.679 176.593 175.900 0.024 0.000 1.055 177 Y CA -0.419 57.680 58.100 -0.001 0.000 1.143 177 Y CB 1.307 39.757 38.460 -0.017 0.000 1.193 177 Y HN 0.226 nan 8.280 nan 0.000 0.477 178 Q N 3.646 123.495 119.800 0.082 0.000 2.433 178 Q HA 0.628 4.968 4.340 0.000 0.000 0.279 178 Q C -1.486 174.530 176.000 0.026 0.000 1.105 178 Q CA -1.082 54.745 55.803 0.041 0.000 0.815 178 Q CB 3.091 31.797 28.738 -0.053 0.000 1.403 178 Q HN 0.633 nan 8.270 nan 0.000 0.435 179 F N -1.236 118.608 119.950 -0.177 0.000 2.686 179 F HA 0.916 5.443 4.527 0.000 0.000 0.311 179 F C -1.966 173.739 175.800 -0.158 0.000 1.128 179 F CA -1.119 56.738 58.000 -0.238 0.000 0.946 179 F CB 1.085 39.965 39.000 -0.199 0.000 1.336 179 F HN 0.544 nan 8.300 nan 0.000 0.457 180 A N 2.322 125.052 122.820 -0.150 0.000 2.422 180 A HA 0.744 5.065 4.320 0.000 0.000 0.302 180 A C -1.637 175.984 177.584 0.060 0.000 1.041 180 A CA -0.878 51.126 52.037 -0.055 0.000 0.708 180 A CB 1.880 21.052 19.000 0.286 0.000 1.257 180 A HN 0.974 nan 8.150 nan 0.000 0.414 181 K N 1.708 122.013 120.400 -0.158 0.000 2.378 181 K HA 0.681 5.001 4.320 0.000 0.000 0.252 181 K C -2.017 174.375 176.600 -0.347 0.000 0.931 181 K CA -0.421 55.825 56.287 -0.067 0.000 0.794 181 K CB 1.297 33.828 32.500 0.052 0.000 1.181 181 K HN 0.682 nan 8.250 nan 0.000 0.425 182 Y N 1.714 122.103 120.300 0.148 0.000 2.485 182 Y HA 0.366 4.916 4.550 0.000 0.000 0.345 182 Y C 1.221 177.218 175.900 0.160 0.000 0.998 182 Y CA -0.964 57.242 58.100 0.178 0.000 1.059 182 Y CB 1.919 40.527 38.460 0.247 0.000 1.234 182 Y HN 0.528 nan 8.280 nan 0.000 0.461 183 R N 0.769 121.425 120.500 0.261 0.000 2.120 183 R HA -0.035 4.306 4.340 0.000 0.000 0.234 183 R C -0.061 176.356 176.300 0.195 0.000 1.123 183 R CA 1.360 57.567 56.100 0.179 0.000 0.975 183 R CB -0.002 30.377 30.300 0.132 0.000 0.866 183 R HN 0.691 nan 8.270 nan 0.000 0.446 184 S N -1.342 114.503 115.700 0.240 0.000 2.570 184 S HA 0.565 5.035 4.470 0.000 0.000 0.270 184 S C -1.210 173.565 174.600 0.291 0.000 1.149 184 S CA -1.032 57.299 58.200 0.217 0.000 0.837 184 S CB 2.116 65.394 63.200 0.130 0.000 1.124 184 S HN 0.160 nan 8.310 nan 0.000 0.465 185 F N 1.026 121.014 119.950 0.064 0.000 2.622 185 F HA 0.756 5.283 4.527 0.000 0.000 0.318 185 F C -1.289 174.497 175.800 -0.022 0.000 1.135 185 F CA -0.311 57.695 58.000 0.010 0.000 1.015 185 F CB 1.506 40.540 39.000 0.057 0.000 1.275 185 F HN 1.017 nan 8.300 nan 0.000 0.457 186 K N 5.975 125.920 120.400 -0.758 0.000 2.543 186 K HA 0.675 4.995 4.320 0.000 0.000 0.255 186 K C -2.073 174.106 176.600 -0.702 0.000 0.934 186 K CA -0.856 55.072 56.287 -0.598 0.000 0.810 186 K CB 2.278 34.635 32.500 -0.238 0.000 1.315 186 K HN 0.700 nan 8.250 nan 0.000 0.433 187 V N 1.467 121.088 119.914 -0.489 0.000 2.483 187 V HA 0.880 5.000 4.120 0.000 0.000 0.295 187 V C -0.008 176.168 176.094 0.136 0.000 1.035 187 V CA -0.268 61.935 62.300 -0.162 0.000 0.896 187 V CB 1.061 32.880 31.823 -0.007 0.000 0.986 187 V HN 0.947 nan 8.190 nan 0.000 0.447 188 A N 4.182 127.080 122.820 0.131 0.000 2.267 188 A HA 0.582 4.902 4.320 0.000 0.000 0.271 188 A C 0.255 177.760 177.584 -0.131 0.000 1.131 188 A CA 0.177 52.269 52.037 0.092 0.000 0.818 188 A CB -0.045 18.969 19.000 0.023 0.000 1.118 188 A HN 1.235 nan 8.150 nan 0.000 0.501 189 D N -1.170 118.928 120.400 -0.503 0.000 2.398 189 D HA 0.088 4.728 4.640 0.000 0.000 0.247 189 D C 0.788 176.761 176.300 -0.545 0.000 1.227 189 D CA 0.081 53.655 54.000 -0.709 0.000 0.980 189 D CB 0.212 40.652 40.800 -0.601 0.000 1.106 189 D HN 0.660 nan 8.370 nan 0.000 0.493 190 E N -0.568 119.256 120.200 -0.626 0.000 2.160 190 E HA -0.253 4.097 4.350 0.000 0.000 0.195 190 E C 1.915 178.326 176.600 -0.316 0.000 0.991 190 E CA 1.214 57.155 56.400 -0.766 0.000 0.810 190 E CB -0.278 29.249 29.700 -0.289 0.000 0.742 190 E HN 0.549 nan 8.360 nan 0.000 0.466 191 A N 0.853 123.553 122.820 -0.200 0.000 1.972 191 A HA -0.132 4.188 4.320 0.000 0.000 0.219 191 A C 1.649 179.179 177.584 -0.090 0.000 1.169 191 A CA 1.130 53.102 52.037 -0.108 0.000 0.635 191 A CB -0.112 18.842 19.000 -0.077 0.000 0.810 191 A HN 0.145 nan 8.150 nan 0.000 0.446 192 E N -0.273 119.860 120.200 -0.111 0.000 2.403 192 E HA 0.110 4.460 4.350 0.000 0.000 0.188 192 E C -0.371 176.232 176.600 0.005 0.000 1.056 192 E CA -0.035 56.339 56.400 -0.045 0.000 0.892 192 E CB -0.175 29.505 29.700 -0.032 0.000 1.049 192 E HN 0.610 nan 8.360 nan 0.000 0.465 193 K N -0.022 120.362 120.400 -0.028 0.000 3.069 193 K HA -0.237 4.083 4.320 0.000 0.000 0.267 193 K C -0.812 175.991 176.600 0.337 0.000 1.082 193 K CA 0.490 56.883 56.287 0.178 0.000 0.782 193 K CB -2.048 30.590 32.500 0.230 0.000 1.230 193 K HN 0.201 nan 8.250 nan 0.000 0.488 194 Y N -1.902 118.547 120.300 0.249 0.000 3.491 194 Y HA -0.329 4.221 4.550 0.000 0.000 0.215 194 Y C 0.800 176.910 175.900 0.349 0.000 1.219 194 Y CA 0.776 59.000 58.100 0.206 0.000 1.485 194 Y CB -2.295 36.224 38.460 0.098 0.000 1.450 194 Y HN 0.489 nan 8.280 nan 0.000 0.603 195 N N 1.015 119.914 118.700 0.331 0.000 2.217 195 N HA -0.005 4.735 4.740 0.000 0.000 0.268 195 N C 0.037 175.596 175.510 0.082 0.000 1.290 195 N CA -0.068 53.125 53.050 0.239 0.000 0.831 195 N CB 0.383 38.936 38.487 0.110 0.000 1.057 195 N HN 0.367 nan 8.380 nan 0.000 0.481 196 L N 5.482 126.631 121.223 -0.125 0.000 2.369 196 L HA 0.178 4.518 4.340 0.000 0.000 0.279 196 L C -0.834 175.846 176.870 -0.316 0.000 1.108 196 L CA -0.109 54.410 54.840 -0.536 0.000 0.852 196 L CB 0.785 42.190 42.059 -1.091 0.000 1.169 196 L HN 0.229 nan 8.230 nan 0.000 0.452 197 V N 7.049 126.770 119.914 -0.321 0.000 2.304 197 V HA 0.380 4.500 4.120 0.000 0.000 0.278 197 V C -0.314 175.671 176.094 -0.182 0.000 1.018 197 V CA -0.564 61.621 62.300 -0.193 0.000 0.814 197 V CB 1.006 32.748 31.823 -0.135 0.000 1.021 197 V HN 0.628 nan 8.190 nan 0.000 0.440 198 L N 4.638 125.800 121.223 -0.102 0.000 2.322 198 L HA 0.927 5.267 4.340 0.000 0.000 0.281 198 L C 0.673 177.592 176.870 0.081 0.000 1.014 198 L CA 0.363 55.197 54.840 -0.010 0.000 0.815 198 L CB 1.606 43.629 42.059 -0.060 0.000 1.247 198 L HN 0.617 nan 8.230 nan 0.000 0.421 199 G N 2.815 111.710 108.800 0.158 0.000 2.563 199 G HA2 0.553 4.513 3.960 0.000 0.000 0.283 199 G HA3 0.553 4.513 3.960 0.000 0.000 0.283 199 G C -0.561 174.507 174.900 0.280 0.000 1.309 199 G CA -0.336 44.873 45.100 0.182 0.000 1.022 199 G HN 1.012 nan 8.290 nan 0.000 0.501 200 A N -0.811 122.147 122.820 0.231 0.000 2.531 200 A HA 0.362 4.683 4.320 0.000 0.000 0.236 200 A C -0.022 177.751 177.584 0.316 0.000 1.062 200 A CA -0.309 51.878 52.037 0.250 0.000 0.760 200 A CB -0.170 18.923 19.000 0.155 0.000 0.995 200 A HN 0.761 nan 8.150 nan 0.000 0.501 201 F N 3.342 123.382 119.950 0.150 0.000 2.602 201 F HA 0.219 4.746 4.527 0.000 0.000 0.385 201 F C 1.027 176.770 175.800 -0.095 0.000 1.063 201 F CA 0.345 58.271 58.000 -0.123 0.000 1.233 201 F CB 0.557 39.515 39.000 -0.070 0.000 1.067 201 F HN 0.249 nan 8.300 nan 0.000 0.564 202 V N 4.152 123.654 119.914 -0.687 0.000 2.436 202 V HA 0.095 4.215 4.120 0.000 0.000 0.240 202 V C 0.034 175.681 176.094 -0.746 0.000 1.040 202 V CA 1.417 63.424 62.300 -0.489 0.000 1.052 202 V CB -0.454 31.217 31.823 -0.253 0.000 0.707 202 V HN 0.860 nan 8.190 nan 0.000 0.469 203 E N -1.366 118.122 120.200 -1.188 0.000 2.398 203 E HA 0.533 4.883 4.350 0.000 0.000 0.280 203 E C -0.697 175.379 176.600 -0.872 0.000 1.122 203 E CA -0.365 55.526 56.400 -0.847 0.000 0.873 203 E CB 1.447 30.966 29.700 -0.301 0.000 1.294 203 E HN 0.402 nan 8.360 nan 0.000 0.435 204 G N 0.190 108.642 108.800 -0.580 0.000 2.238 204 G HA2 0.238 4.198 3.960 0.000 0.000 0.276 204 G HA3 0.238 4.198 3.960 0.000 0.000 0.276 204 G C 0.205 174.812 174.900 -0.490 0.000 1.744 204 G CA -0.129 44.396 45.100 -0.957 0.000 0.912 204 G HN 0.836 nan 8.290 nan 0.000 0.744 205 S N 0.353 115.660 115.700 -0.654 0.000 2.442 205 S HA 0.050 4.520 4.470 0.000 0.000 0.236 205 S C 2.381 176.917 174.600 -0.107 0.000 1.007 205 S CA 1.886 59.955 58.200 -0.218 0.000 0.965 205 S CB 0.094 63.245 63.200 -0.081 0.000 0.773 205 S HN 1.851 nan 8.310 nan 0.000 0.504 206 A N 1.413 124.142 122.820 -0.152 0.000 2.167 206 A HA 0.526 4.846 4.320 0.000 0.000 0.214 206 A C 1.435 179.165 177.584 0.243 0.000 1.151 206 A CA 0.574 52.609 52.037 -0.004 0.000 0.735 206 A CB -1.224 17.592 19.000 -0.305 0.000 0.802 206 A HN 1.586 nan 8.150 nan 0.000 0.467 207 G N -0.594 108.316 108.800 0.185 0.000 2.814 207 G HA2 -0.095 3.865 3.960 0.000 0.000 0.677 207 G HA3 -0.095 3.865 3.960 0.000 0.000 0.677 207 G C -0.724 174.226 174.900 0.082 0.000 1.429 207 G CA -0.047 45.115 45.100 0.103 0.000 0.868 207 G HN 0.457 nan 8.290 nan 0.000 0.553 208 D N -0.109 120.006 120.400 -0.476 0.000 2.411 208 D HA 0.544 5.184 4.640 0.000 0.000 0.225 208 D C 0.776 176.942 176.300 -0.224 0.000 1.156 208 D CA 0.097 53.805 54.000 -0.487 0.000 0.874 208 D CB 0.348 40.522 40.800 -1.045 0.000 1.034 208 D HN 0.326 nan 8.370 nan 0.000 0.502 209 S N 3.416 118.920 115.700 -0.326 0.000 2.624 209 S HA 0.157 4.627 4.470 0.000 0.000 0.246 209 S C 0.700 175.012 174.600 -0.480 0.000 1.072 209 S CA -0.406 57.352 58.200 -0.736 0.000 1.045 209 S CB 0.367 62.638 63.200 -1.549 0.000 0.851 209 S HN 0.484 nan 8.310 nan 0.000 0.480 210 L N 0.067 121.282 121.223 -0.014 0.000 2.953 210 L HA 0.297 4.637 4.340 0.000 0.000 0.258 210 L C 1.891 178.864 176.870 0.173 0.000 1.100 210 L CA 0.986 55.917 54.840 0.151 0.000 0.971 210 L CB -0.458 41.641 42.059 0.066 0.000 1.474 210 L HN 0.133 nan 8.230 nan 0.000 0.540 211 T N -0.042 114.630 114.554 0.197 0.000 2.737 211 T HA -0.248 4.103 4.350 0.000 0.000 0.269 211 T C 1.614 176.397 174.700 0.138 0.000 1.040 211 T CA 2.222 64.424 62.100 0.171 0.000 1.142 211 T CB -0.523 68.464 68.868 0.198 0.000 0.861 211 T HN 0.344 nan 8.240 nan 0.000 0.456 212 F N 1.477 121.422 119.950 -0.009 0.000 2.184 212 F HA -0.247 4.280 4.527 0.000 0.000 0.301 212 F C 2.231 177.938 175.800 -0.154 0.000 1.076 212 F CA 1.558 59.500 58.000 -0.097 0.000 1.295 212 F CB -0.166 38.737 39.000 -0.162 0.000 1.026 212 F HN 0.352 nan 8.300 nan 0.000 0.494 213 H N -1.074 118.114 119.070 0.198 0.000 2.553 213 H HA 0.081 4.637 4.556 0.000 0.000 0.265 213 H C 0.372 175.685 175.328 -0.026 0.000 0.964 213 H CA 0.119 56.251 56.048 0.140 0.000 1.156 213 H CB -0.576 29.334 29.762 0.246 0.000 1.411 213 H HN 0.173 nan 8.280 nan 0.000 0.558 214 N N 1.989 120.696 118.700 0.011 0.000 2.356 214 N HA -0.159 4.581 4.740 0.000 0.000 0.252 214 N C 0.557 176.037 175.510 -0.049 0.000 1.241 214 N CA 0.532 53.546 53.050 -0.059 0.000 0.861 214 N CB 0.190 38.657 38.487 -0.034 0.000 1.075 214 N HN 0.134 nan 8.380 nan 0.000 0.461 215 N N 0.232 118.894 118.700 -0.062 0.000 2.776 215 N HA -0.194 4.546 4.740 0.000 0.000 0.250 215 N C -1.528 174.004 175.510 0.037 0.000 1.112 215 N CA 0.764 53.803 53.050 -0.018 0.000 0.733 215 N CB -0.792 37.683 38.487 -0.020 0.000 1.097 215 N HN 0.590 nan 8.380 nan 0.000 0.558 216 Q N -0.209 119.646 119.800 0.090 0.000 2.306 216 Q HA 0.461 4.801 4.340 0.000 0.000 0.265 216 Q C -0.036 176.164 176.000 0.332 0.000 1.022 216 Q CA -0.495 55.429 55.803 0.201 0.000 0.853 216 Q CB 1.587 30.493 28.738 0.281 0.000 1.327 216 Q HN 0.260 nan 8.270 nan 0.000 0.449 217 S N 1.124 117.014 115.700 0.316 0.000 2.573 217 S HA 0.189 4.659 4.470 0.000 0.000 0.277 217 S C -0.034 174.868 174.600 0.504 0.000 1.346 217 S CA -0.347 58.091 58.200 0.397 0.000 1.034 217 S CB 0.170 63.534 63.200 0.273 0.000 0.879 217 S HN 0.427 nan 8.310 nan 0.000 0.528 218 F N 1.729 121.900 119.950 0.368 0.000 2.459 218 F HA 0.317 4.844 4.527 0.000 0.000 0.346 218 F C 0.610 176.586 175.800 0.294 0.000 1.128 218 F CA 0.486 58.509 58.000 0.039 0.000 1.268 218 F CB 0.600 39.548 39.000 -0.086 0.000 1.161 218 F HN 0.397 nan 8.300 nan 0.000 0.583 219 S N 1.929 117.456 115.700 -0.288 0.000 2.549 219 S HA 0.599 5.069 4.470 0.000 0.000 0.280 219 S C -0.628 173.895 174.600 -0.129 0.000 1.109 219 S CA -0.708 57.527 58.200 0.058 0.000 0.905 219 S CB 1.918 65.228 63.200 0.183 0.000 1.081 219 S HN 0.797 nan 8.310 nan 0.000 0.477 220 T N -1.273 113.369 114.554 0.146 0.000 2.888 220 T HA 0.458 4.808 4.350 0.000 0.000 0.288 220 T C 1.081 175.832 174.700 0.084 0.000 1.063 220 T CA -1.046 61.097 62.100 0.071 0.000 1.010 220 T CB 1.110 70.107 68.868 0.216 0.000 1.214 220 T HN 0.589 nan 8.240 nan 0.000 0.533 221 K N 0.534 120.938 120.400 0.008 0.000 2.113 221 K HA -0.183 4.137 4.320 0.000 0.000 0.208 221 K C 1.058 177.657 176.600 -0.001 0.000 1.047 221 K CA 2.159 58.431 56.287 -0.024 0.000 0.928 221 K CB -0.535 31.818 32.500 -0.244 0.000 0.716 221 K HN 0.724 nan 8.250 nan 0.000 0.446 222 D N -0.295 120.117 120.400 0.021 0.000 2.349 222 D HA -0.033 4.607 4.640 0.000 0.000 0.214 222 D C 0.030 176.339 176.300 0.014 0.000 1.063 222 D CA 0.129 54.142 54.000 0.022 0.000 0.847 222 D CB 0.256 41.074 40.800 0.031 0.000 0.933 222 D HN 0.077 nan 8.370 nan 0.000 0.513 223 Q N 1.347 121.173 119.800 0.043 0.000 2.616 223 Q HA 0.167 4.507 4.340 0.000 0.000 0.250 223 Q C -1.433 174.565 176.000 -0.004 0.000 0.991 223 Q CA -0.339 55.427 55.803 -0.062 0.000 0.707 223 Q CB 1.605 30.193 28.738 -0.251 0.000 1.247 223 Q HN 0.117 nan 8.270 nan 0.000 0.491 224 D N 2.055 122.447 120.400 -0.013 0.000 2.393 224 D HA 0.138 4.778 4.640 0.000 0.000 0.232 224 D C -0.035 176.279 176.300 0.023 0.000 1.192 224 D CA -0.005 54.011 54.000 0.027 0.000 0.882 224 D CB 0.508 41.318 40.800 0.016 0.000 1.038 224 D HN 0.166 nan 8.370 nan 0.000 0.499 225 N N 3.041 121.783 118.700 0.070 0.000 2.238 225 N HA 0.064 4.804 4.740 0.000 0.000 0.235 225 N C -0.395 175.191 175.510 0.127 0.000 1.209 225 N CA -0.326 52.770 53.050 0.077 0.000 0.879 225 N CB 0.536 39.080 38.487 0.095 0.000 1.136 225 N HN 0.546 nan 8.380 nan 0.000 0.517 226 D N -0.464 120.023 120.400 0.144 0.000 2.447 226 D HA 0.129 4.769 4.640 0.000 0.000 0.265 226 D C 0.858 177.241 176.300 0.139 0.000 1.250 226 D CA -0.412 53.703 54.000 0.191 0.000 1.046 226 D CB 0.800 41.744 40.800 0.241 0.000 1.095 226 D HN -0.102 nan 8.370 nan 0.000 0.555 227 L N -0.663 120.649 121.223 0.149 0.000 2.872 227 L HA 0.240 4.580 4.340 0.000 0.000 0.245 227 L C 0.642 177.568 176.870 0.095 0.000 1.211 227 L CA -0.346 54.555 54.840 0.102 0.000 1.013 227 L CB -0.789 41.321 42.059 0.085 0.000 1.326 227 L HN 0.415 nan 8.230 nan 0.000 0.525 228 N N 0.173 118.934 118.700 0.102 0.000 2.417 228 N HA 0.109 4.849 4.740 0.000 0.000 0.300 228 N C 1.007 176.550 175.510 0.055 0.000 1.102 228 N CA 0.059 53.160 53.050 0.086 0.000 0.886 228 N CB 2.105 40.657 38.487 0.108 0.000 1.203 228 N HN 0.022 nan 8.380 nan 0.000 0.496 229 T N -0.793 113.785 114.554 0.041 0.000 3.072 229 T HA 0.144 4.494 4.350 0.000 0.000 0.266 229 T C 1.095 175.804 174.700 0.014 0.000 1.127 229 T CA 0.303 62.418 62.100 0.024 0.000 1.107 229 T CB -0.037 68.841 68.868 0.018 0.000 0.910 229 T HN 0.476 nan 8.240 nan 0.000 0.513 230 G N 0.673 109.482 108.800 0.014 0.000 2.736 230 G HA2 0.478 4.438 3.960 0.000 0.000 0.229 230 G HA3 0.478 4.438 3.960 0.000 0.000 0.229 230 G C -0.980 173.918 174.900 -0.003 0.000 1.380 230 G CA -1.189 43.909 45.100 -0.004 0.000 1.040 230 G HN 0.415 nan 8.290 nan 0.000 0.568 231 N N -1.232 117.451 118.700 -0.029 0.000 2.564 231 N HA 0.253 4.993 4.740 0.000 0.000 0.248 231 N C 0.916 176.374 175.510 -0.087 0.000 0.986 231 N CA -0.723 52.308 53.050 -0.031 0.000 0.921 231 N CB 0.878 39.353 38.487 -0.021 0.000 1.136 231 N HN 0.305 nan 8.380 nan 0.000 0.509 232 c N 2.051 120.588 118.600 -0.105 0.000 2.429 232 c HA -0.095 4.475 4.570 0.000 0.000 0.277 232 c C 2.692 176.507 174.090 -0.459 0.000 1.262 232 c CA 1.092 57.272 56.329 -0.250 0.000 1.733 232 c CB -1.230 41.050 42.510 -0.383 0.000 2.010 232 c HN 0.901 nan 8.230 nan 0.000 0.483 233 A N 0.292 122.909 122.820 -0.340 0.000 1.933 233 A HA -0.081 4.239 4.320 0.000 0.000 0.218 233 A C 2.268 179.919 177.584 0.112 0.000 1.175 233 A CA 2.080 54.098 52.037 -0.031 0.000 0.628 233 A CB -0.607 18.500 19.000 0.177 0.000 0.814 233 A HN 0.389 nan 8.150 nan 0.000 0.444 234 V N -0.126 119.819 119.914 0.052 0.000 2.323 234 V HA -0.285 3.835 4.120 0.000 0.000 0.244 234 V C 2.617 178.630 176.094 -0.136 0.000 1.041 234 V CA 2.121 64.467 62.300 0.077 0.000 1.025 234 V CB -0.707 31.145 31.823 0.048 0.000 0.656 234 V HN 0.567 nan 8.190 nan 0.000 0.451 235 M N -1.067 118.351 119.600 -0.302 0.000 2.202 235 M HA -0.127 4.354 4.480 0.000 0.000 0.262 235 M C 1.386 177.178 176.300 -0.846 0.000 1.063 235 M CA 2.056 56.973 55.300 -0.639 0.000 1.097 235 M CB -0.208 31.849 32.600 -0.905 0.000 1.382 235 M HN 0.353 nan 8.290 nan 0.000 0.413 236 F N -0.457 119.431 119.950 -0.102 0.000 2.683 236 F HA 0.232 4.759 4.527 0.000 0.000 0.306 236 F C 0.338 176.102 175.800 -0.060 0.000 1.102 236 F CA -0.496 57.467 58.000 -0.062 0.000 1.244 236 F CB -0.223 38.790 39.000 0.022 0.000 1.029 236 F HN 0.094 nan 8.300 nan 0.000 0.545 237 Q N 0.561 120.343 119.800 -0.029 0.000 2.439 237 Q HA -0.159 4.181 4.340 0.000 0.000 0.325 237 Q C 0.494 176.563 176.000 0.115 0.000 1.372 237 Q CA 0.629 56.314 55.803 -0.197 0.000 0.909 237 Q CB -1.627 26.885 28.738 -0.376 0.000 1.167 237 Q HN 0.658 nan 8.270 nan 0.000 0.418 238 G N -1.117 107.886 108.800 0.338 0.000 2.772 238 G HA2 0.873 4.833 3.960 0.000 0.000 0.284 238 G HA3 0.873 4.833 3.960 0.000 0.000 0.284 238 G C -1.831 173.236 174.900 0.278 0.000 1.217 238 G CA -0.132 45.170 45.100 0.337 0.000 0.831 238 G HN 0.629 nan 8.290 nan 0.000 0.523 239 A N -1.080 121.747 122.820 0.012 0.000 2.465 239 A HA 0.747 5.067 4.320 0.000 0.000 0.292 239 A C -1.517 175.614 177.584 -0.755 0.000 1.041 239 A CA -0.321 51.427 52.037 -0.482 0.000 0.718 239 A CB 0.934 19.267 19.000 -1.111 0.000 1.266 239 A HN 1.195 nan 8.150 nan 0.000 0.403 240 W N 2.209 122.511 121.300 -1.663 0.000 2.881 240 W HA 0.323 4.983 4.660 0.000 0.000 0.380 240 W C -1.309 174.411 176.519 -1.330 0.000 1.170 240 W CA -0.745 55.658 57.345 -1.570 0.000 1.171 240 W CB 0.813 29.377 29.460 -1.494 0.000 1.464 240 W HN 0.741 nan 8.180 nan 0.000 0.574 241 W N 4.024 124.923 121.300 -0.668 0.000 1.395 241 W HA 0.149 4.809 4.660 0.000 0.000 0.451 241 W C -0.698 175.910 176.519 0.148 0.000 0.619 241 W CA -0.252 56.979 57.345 -0.190 0.000 2.212 241 W CB -1.137 28.249 29.460 -0.124 0.000 1.537 241 W HN 0.033 nan 8.180 nan 0.000 0.275 242 Y N 1.466 121.990 120.300 0.374 0.000 2.497 242 Y HA -0.053 4.497 4.550 0.000 0.000 0.334 242 Y C 1.383 177.515 175.900 0.388 0.000 1.199 242 Y CA 0.752 59.133 58.100 0.469 0.000 1.425 242 Y CB 0.911 39.564 38.460 0.322 0.000 1.291 242 Y HN 0.153 nan 8.280 nan 0.000 0.562 243 K N 1.213 121.956 120.400 0.571 0.000 3.533 243 K HA 0.198 4.518 4.320 0.000 0.000 0.215 243 K C 0.104 176.871 176.600 0.279 0.000 1.143 243 K CA -0.003 56.469 56.287 0.308 0.000 1.479 243 K CB 0.364 32.935 32.500 0.117 0.000 2.075 243 K HN 0.754 nan 8.250 nan 0.000 0.476 244 N N -0.247 118.618 118.700 0.275 0.000 2.622 244 N HA 0.178 4.918 4.740 0.000 0.000 0.293 244 N C -0.631 175.010 175.510 0.218 0.000 1.788 244 N CA -0.408 52.772 53.050 0.216 0.000 0.860 244 N CB 0.708 39.281 38.487 0.144 0.000 1.388 244 N HN 0.258 nan 8.380 nan 0.000 0.496 245 c N -0.603 118.125 118.600 0.213 0.000 2.485 245 c HA 0.311 4.881 4.570 0.000 0.000 0.445 245 c C 0.164 174.565 174.090 0.518 0.000 1.404 245 c CA 0.074 56.589 56.329 0.311 0.000 2.577 245 c CB -0.103 42.559 42.510 0.254 0.000 2.780 245 c HN 0.672 nan 8.230 nan 0.000 0.574 246 H N -2.016 117.192 119.070 0.230 0.000 2.981 246 H HA 0.303 4.859 4.556 0.000 0.000 0.327 246 H C -0.757 174.606 175.328 0.060 0.000 1.342 246 H CA -0.052 56.225 56.048 0.382 0.000 1.123 246 H CB 1.311 31.346 29.762 0.455 0.000 1.851 246 H HN -0.131 nan 8.280 nan 0.000 0.531 247 T N 0.534 115.326 114.554 0.396 0.000 2.969 247 T HA 0.178 4.528 4.350 0.000 0.000 0.258 247 T C -0.159 174.586 174.700 0.074 0.000 0.962 247 T CA 0.685 62.766 62.100 -0.032 0.000 0.903 247 T CB 0.034 68.530 68.868 -0.619 0.000 1.177 247 T HN 0.721 nan 8.240 nan 0.000 0.511 248 S N 1.099 116.941 115.700 0.236 0.000 2.599 248 S HA 0.755 5.225 4.470 0.000 0.000 0.287 248 S C -0.867 173.181 174.600 -0.919 0.000 1.105 248 S CA -0.814 57.260 58.200 -0.211 0.000 0.899 248 S CB 2.078 65.172 63.200 -0.177 0.000 1.100 248 S HN 0.063 nan 8.310 nan 0.000 0.482 249 N N 0.329 118.373 118.700 -1.093 0.000 2.658 249 N HA 0.241 4.981 4.740 0.000 0.000 0.238 249 N C -0.492 174.479 175.510 -0.898 0.000 1.495 249 N CA -0.132 52.116 53.050 -1.337 0.000 0.883 249 N CB 0.023 37.860 38.487 -1.083 0.000 1.463 249 N HN 0.448 nan 8.380 nan 0.000 0.531 250 L N 0.142 120.685 121.223 -1.132 0.000 2.465 250 L HA 0.256 4.596 4.340 0.000 0.000 0.224 250 L C 0.975 177.711 176.870 -0.224 0.000 1.145 250 L CA 0.887 55.481 54.840 -0.409 0.000 0.834 250 L CB -0.362 41.641 42.059 -0.093 0.000 0.944 250 L HN 0.361 nan 8.230 nan 0.000 0.451 251 N N -0.424 118.152 118.700 -0.207 0.000 2.276 251 N HA 0.115 4.855 4.740 0.000 0.000 0.212 251 N C 0.945 176.502 175.510 0.080 0.000 1.127 251 N CA 0.318 53.420 53.050 0.086 0.000 0.834 251 N CB 0.320 39.030 38.487 0.372 0.000 1.014 251 N HN 0.214 nan 8.380 nan 0.000 0.491 252 G N 0.096 108.849 108.800 -0.078 0.000 2.570 252 G HA2 0.154 4.114 3.960 0.000 0.000 0.276 252 G HA3 0.154 4.114 3.960 0.000 0.000 0.276 252 G C 0.277 175.178 174.900 0.001 0.000 1.346 252 G CA -0.487 44.597 45.100 -0.027 0.000 1.034 252 G HN 0.105 nan 8.290 nan 0.000 0.512 253 R N -1.198 119.286 120.500 -0.028 0.000 2.594 253 R HA 0.047 4.387 4.340 0.000 0.000 0.272 253 R C -0.891 175.399 176.300 -0.018 0.000 1.074 253 R CA -0.281 55.816 56.100 -0.004 0.000 1.105 253 R CB 0.752 31.012 30.300 -0.066 0.000 1.008 253 R HN 0.527 nan 8.270 nan 0.000 0.472 254 Y N 3.843 124.116 120.300 -0.045 0.000 2.568 254 Y HA 0.050 4.600 4.550 0.000 0.000 0.338 254 Y C 0.748 176.622 175.900 -0.043 0.000 1.245 254 Y CA 0.178 58.262 58.100 -0.027 0.000 1.667 254 Y CB -0.147 38.321 38.460 0.014 0.000 1.568 254 Y HN 0.500 nan 8.280 nan 0.000 0.471 255 L N 4.268 125.370 121.223 -0.202 0.000 2.592 255 L HA 0.175 4.516 4.340 0.000 0.000 0.227 255 L C 0.429 177.168 176.870 -0.219 0.000 1.127 255 L CA 0.006 54.731 54.840 -0.192 0.000 0.884 255 L CB -0.217 41.627 42.059 -0.358 0.000 1.065 255 L HN 0.527 nan 8.230 nan 0.000 0.457 256 R N 0.636 120.945 120.500 -0.318 0.000 3.152 256 R HA -0.149 4.191 4.340 0.000 0.000 0.252 256 R C 0.624 176.446 176.300 -0.796 0.000 0.930 256 R CA 0.259 56.065 56.100 -0.490 0.000 0.642 256 R CB -2.438 27.669 30.300 -0.322 0.000 1.205 256 R HN 0.583 nan 8.270 nan 0.000 0.452 257 G N -0.522 107.839 108.800 -0.733 0.000 2.466 257 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 257 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 257 G C 0.013 174.412 174.900 -0.836 0.000 1.237 257 G CA -0.167 44.294 45.100 -1.066 0.000 0.954 257 G HN 0.974 nan 8.290 nan 0.000 0.580 258 T N -0.789 113.473 114.554 -0.488 0.000 2.928 258 T HA 0.509 4.859 4.350 0.000 0.000 0.305 258 T C 0.102 174.720 174.700 -0.137 0.000 1.035 258 T CA 1.193 63.165 62.100 -0.213 0.000 1.145 258 T CB 0.776 69.618 68.868 -0.044 0.000 0.963 258 T HN 2.106 nan 8.240 nan 0.000 0.545 259 H N -0.578 118.436 119.070 -0.094 0.000 2.954 259 H HA 0.628 5.184 4.556 0.000 0.000 0.361 259 H C 0.845 176.172 175.328 -0.002 0.000 1.122 259 H CA -0.816 55.192 56.048 -0.066 0.000 1.217 259 H CB 1.105 30.815 29.762 -0.087 0.000 1.776 259 H HN 0.576 nan 8.280 nan 0.000 0.533 260 G N 1.584 110.445 108.800 0.100 0.000 2.421 260 G HA2 -0.110 3.851 3.960 0.000 0.000 0.217 260 G HA3 -0.110 3.851 3.960 0.000 0.000 0.217 260 G C 0.369 175.366 174.900 0.162 0.000 1.143 260 G CA 0.363 45.514 45.100 0.085 0.000 0.784 260 G HN 0.879 nan 8.290 nan 0.000 0.541 261 S N -0.228 115.604 115.700 0.221 0.000 2.563 261 S HA 0.257 4.727 4.470 0.000 0.000 0.284 261 S C -0.340 174.481 174.600 0.368 0.000 1.331 261 S CA -0.723 57.616 58.200 0.233 0.000 1.047 261 S CB 0.814 64.090 63.200 0.128 0.000 0.859 261 S HN 0.187 nan 8.310 nan 0.000 0.514 262 F N 3.400 123.445 119.950 0.157 0.000 2.413 262 F HA 0.497 5.024 4.527 0.000 0.000 0.359 262 F C 1.022 176.994 175.800 0.286 0.000 1.122 262 F CA -0.226 57.877 58.000 0.171 0.000 1.160 262 F CB -0.233 38.817 39.000 0.083 0.000 1.146 262 F HN 1.172 nan 8.300 nan 0.000 0.514 263 A N 4.169 126.817 122.820 -0.286 0.000 2.847 263 A HA -0.334 3.986 4.320 0.000 0.000 0.263 263 A C 0.906 178.577 177.584 0.144 0.000 1.391 263 A CA 1.344 53.193 52.037 -0.314 0.000 0.866 263 A CB -2.699 15.436 19.000 -1.441 0.000 1.057 263 A HN 0.947 nan 8.150 nan 0.000 0.673 264 N N -0.082 118.705 118.700 0.144 0.000 2.238 264 N HA 0.368 5.108 4.740 0.000 0.000 0.222 264 N C 0.598 176.035 175.510 -0.123 0.000 1.133 264 N CA 0.846 53.944 53.050 0.080 0.000 0.854 264 N CB -0.242 38.261 38.487 0.026 0.000 1.041 264 N HN 0.808 nan 8.380 nan 0.000 0.510 265 G N 0.225 108.907 108.800 -0.197 0.000 2.671 265 G HA2 0.544 4.505 3.960 0.000 0.000 0.275 265 G HA3 0.544 4.505 3.960 0.000 0.000 0.275 265 G C -0.345 174.495 174.900 -0.100 0.000 1.368 265 G CA -0.925 44.024 45.100 -0.251 0.000 1.044 265 G HN 0.192 nan 8.290 nan 0.000 0.543 266 I N 2.247 122.769 120.570 -0.081 0.000 2.349 266 I HA 0.103 4.274 4.170 0.000 0.000 0.302 266 I C -0.471 175.732 176.117 0.144 0.000 1.180 266 I CA -0.194 61.090 61.300 -0.026 0.000 1.405 266 I CB -0.572 37.405 38.000 -0.038 0.000 1.474 266 I HN 0.106 nan 8.210 nan 0.000 0.632 267 N N 5.846 124.601 118.700 0.092 0.000 2.314 267 N HA 0.358 5.098 4.740 0.000 0.000 0.304 267 N C -1.379 174.294 175.510 0.271 0.000 1.073 267 N CA -0.490 52.683 53.050 0.205 0.000 0.822 267 N CB 2.649 41.241 38.487 0.176 0.000 1.280 267 N HN 0.535 nan 8.380 nan 0.000 0.489 268 W N 3.748 125.140 121.300 0.154 0.000 2.591 268 W HA 0.207 4.867 4.660 0.000 0.000 0.311 268 W C 0.832 177.340 176.519 -0.018 0.000 1.003 268 W CA -0.585 56.812 57.345 0.087 0.000 1.332 268 W CB 1.108 30.654 29.460 0.143 0.000 1.272 268 W HN 0.679 nan 8.180 nan 0.000 0.412 269 K N 1.858 122.083 120.400 -0.291 0.000 2.032 269 K HA -0.211 4.109 4.320 0.000 0.000 0.209 269 K C 1.795 178.248 176.600 -0.245 0.000 1.048 269 K CA 2.511 58.519 56.287 -0.465 0.000 0.927 269 K CB -0.107 31.925 32.500 -0.780 0.000 0.712 269 K HN 0.385 nan 8.250 nan 0.000 0.441 270 S N -0.938 114.645 115.700 -0.194 0.000 2.515 270 S HA 0.010 4.480 4.470 0.000 0.000 0.231 270 S C 1.622 176.302 174.600 0.134 0.000 0.987 270 S CA 0.498 58.672 58.200 -0.044 0.000 0.936 270 S CB 0.095 63.259 63.200 -0.060 0.000 0.766 270 S HN 0.462 nan 8.310 nan 0.000 0.528 271 G N 1.808 110.806 108.800 0.330 0.000 2.618 271 G HA2 0.189 4.149 3.960 0.000 0.000 0.222 271 G HA3 0.189 4.149 3.960 0.000 0.000 0.222 271 G C 1.098 176.086 174.900 0.148 0.000 1.520 271 G CA -0.149 45.162 45.100 0.351 0.000 0.930 271 G HN 0.331 nan 8.290 nan 0.000 0.547 272 K N 0.783 121.249 120.400 0.110 0.000 2.358 272 K HA 0.336 4.656 4.320 0.000 0.000 0.200 272 K C 0.946 177.489 176.600 -0.094 0.000 1.030 272 K CA 0.446 56.641 56.287 -0.154 0.000 1.097 272 K CB 0.633 32.812 32.500 -0.534 0.000 0.862 272 K HN 0.704 nan 8.250 nan 0.000 0.534 273 G N 0.800 109.561 108.800 -0.064 0.000 2.698 273 G HA2 -0.298 3.662 3.960 0.000 0.000 0.225 273 G HA3 -0.298 3.662 3.960 0.000 0.000 0.225 273 G C -0.010 174.826 174.900 -0.108 0.000 1.345 273 G CA -0.473 44.541 45.100 -0.144 0.000 0.871 273 G HN 0.087 nan 8.290 nan 0.000 0.540 274 Y N 1.027 121.309 120.300 -0.030 0.000 2.546 274 Y HA 0.222 4.772 4.550 0.000 0.000 0.287 274 Y C 2.257 178.087 175.900 -0.116 0.000 1.158 274 Y CA 0.915 58.953 58.100 -0.103 0.000 1.307 274 Y CB 0.363 38.726 38.460 -0.162 0.000 1.036 274 Y HN 0.427 nan 8.280 nan 0.000 0.532 275 N N -1.100 117.571 118.700 -0.049 0.000 2.351 275 N HA 0.020 4.760 4.740 0.000 0.000 0.254 275 N C -1.321 173.841 175.510 -0.580 0.000 1.241 275 N CA 0.125 52.904 53.050 -0.453 0.000 0.883 275 N CB 0.658 39.038 38.487 -0.177 0.000 1.202 275 N HN 0.159 nan 8.380 nan 0.000 0.512 276 Y N 0.813 120.866 120.300 -0.411 0.000 2.361 276 Y HA 0.285 4.835 4.550 0.000 0.000 0.328 276 Y C -0.931 174.908 175.900 -0.102 0.000 1.044 276 Y CA -0.772 57.172 58.100 -0.261 0.000 1.085 276 Y CB 1.528 39.822 38.460 -0.277 0.000 1.194 276 Y HN -0.186 nan 8.280 nan 0.000 0.438 277 S N 5.988 121.494 115.700 -0.324 0.000 2.429 277 S HA 0.453 4.923 4.470 0.000 0.000 0.302 277 S C -0.998 173.456 174.600 -0.242 0.000 1.115 277 S CA -0.318 57.783 58.200 -0.166 0.000 1.095 277 S CB 0.071 63.175 63.200 -0.159 0.000 0.987 277 S HN 0.580 nan 8.310 nan 0.000 0.474 278 Y N 3.298 123.586 120.300 -0.021 0.000 2.426 278 Y HA 0.141 4.691 4.550 0.000 0.000 0.344 278 Y C 1.755 177.491 175.900 -0.274 0.000 1.256 278 Y CA 0.290 58.383 58.100 -0.012 0.000 1.451 278 Y CB 0.597 39.022 38.460 -0.059 0.000 1.342 278 Y HN 0.696 nan 8.280 nan 0.000 0.600 279 K N 0.423 120.588 120.400 -0.391 0.000 2.076 279 K HA 0.060 4.380 4.320 0.000 0.000 0.204 279 K C -0.533 175.945 176.600 -0.202 0.000 1.051 279 K CA 0.921 56.745 56.287 -0.772 0.000 0.949 279 K CB 0.139 31.841 32.500 -1.330 0.000 0.726 279 K HN 0.416 nan 8.250 nan 0.000 0.443 280 V N 0.457 120.262 119.914 -0.181 0.000 2.656 280 V HA 0.300 4.420 4.120 0.000 0.000 0.307 280 V C -0.929 175.055 176.094 -0.183 0.000 1.051 280 V CA -0.910 61.308 62.300 -0.136 0.000 0.893 280 V CB 1.634 33.345 31.823 -0.187 0.000 0.999 280 V HN 0.130 nan 8.190 nan 0.000 0.426 281 S N 3.346 118.944 115.700 -0.171 0.000 2.557 281 S HA 0.680 5.150 4.470 0.000 0.000 0.291 281 S C -1.159 173.300 174.600 -0.235 0.000 1.116 281 S CA -0.543 57.514 58.200 -0.238 0.000 0.992 281 S CB 1.466 64.553 63.200 -0.187 0.000 1.028 281 S HN 0.818 nan 8.310 nan 0.000 0.484 282 E N 3.415 123.446 120.200 -0.283 0.000 2.275 282 E HA 0.414 4.764 4.350 0.000 0.000 0.270 282 E C -1.200 175.169 176.600 -0.384 0.000 0.882 282 E CA -0.469 55.741 56.400 -0.317 0.000 0.758 282 E CB 2.117 31.647 29.700 -0.283 0.000 1.195 282 E HN 0.604 nan 8.360 nan 0.000 0.419 283 M N 3.493 122.778 119.600 -0.525 0.000 2.294 283 M HA 0.449 4.929 4.480 0.000 0.000 0.335 283 M C -0.546 175.188 176.300 -0.943 0.000 1.079 283 M CA -0.630 54.226 55.300 -0.739 0.000 0.982 283 M CB 1.570 33.625 32.600 -0.907 0.000 1.651 283 M HN 0.327 nan 8.290 nan 0.000 0.437 284 K N 1.491 121.574 120.400 -0.529 0.000 2.536 284 K HA 0.850 5.170 4.320 0.000 0.000 0.269 284 K C -1.443 175.290 176.600 0.222 0.000 0.965 284 K CA -0.977 55.223 56.287 -0.144 0.000 0.860 284 K CB 2.305 34.726 32.500 -0.131 0.000 1.423 284 K HN 0.572 nan 8.250 nan 0.000 0.438 285 V N -1.883 118.296 119.914 0.442 0.000 3.040 285 V HA 0.795 4.916 4.120 0.000 0.000 0.312 285 V C -0.953 175.346 176.094 0.343 0.000 1.115 285 V CA -0.977 61.604 62.300 0.470 0.000 0.998 285 V CB 1.922 33.962 31.823 0.363 0.000 1.042 285 V HN 1.012 nan 8.190 nan 0.000 0.433 286 R N 2.093 122.657 120.500 0.108 0.000 2.604 286 R HA 0.579 4.919 4.340 0.000 0.000 0.270 286 R C -3.179 173.033 176.300 -0.146 0.000 1.052 286 R CA -1.800 54.156 56.100 -0.241 0.000 0.902 286 R CB 2.913 32.638 30.300 -0.958 0.000 1.233 286 R HN 0.618 nan 8.270 nan 0.000 0.455 287 P HA 0.029 nan 4.420 nan 0.000 0.263 287 P C -0.842 176.400 177.300 -0.097 0.000 1.195 287 P CA 0.264 63.313 63.100 -0.085 0.000 0.762 287 P CB 0.952 32.600 31.700 -0.087 0.000 0.799 288 A N 0.000 122.797 122.820 -0.038 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 288 A CB 0.000 19.016 19.000 0.026 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486