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 1kfy_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 0.120 114.676 114.554 0.003 0.000 2.860 2 T HA 0.346 4.696 4.350 -0.000 0.000 0.299 2 T C 0.925 175.628 174.700 0.006 0.000 1.045 2 T CA -0.209 61.893 62.100 0.004 0.000 1.071 2 T CB 0.650 69.521 68.868 0.005 0.000 0.985 2 T HN 0.767 nan 8.240 nan 0.000 0.537 3 K N 1.201 121.605 120.400 0.006 0.000 2.358 3 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 3 K C 0.409 177.015 176.600 0.011 0.000 1.025 3 K CA -0.170 56.121 56.287 0.008 0.000 1.104 3 K CB 0.256 32.760 32.500 0.006 0.000 0.855 3 K HN 0.566 nan 8.250 nan 0.000 0.531 4 R N 0.430 120.937 120.500 0.011 0.000 2.474 4 R HA 0.282 4.622 4.340 -0.000 0.000 0.295 4 R C -0.653 175.659 176.300 0.020 0.000 0.980 4 R CA -0.800 55.310 56.100 0.016 0.000 0.934 4 R CB 1.164 31.474 30.300 0.015 0.000 1.101 4 R HN -0.235 nan 8.270 nan 0.000 0.469 5 K N 3.497 123.914 120.400 0.029 0.000 2.540 5 K HA 0.261 4.581 4.320 -0.000 0.000 0.218 5 K C -2.113 174.521 176.600 0.056 0.000 1.017 5 K CA -1.859 54.450 56.287 0.036 0.000 1.029 5 K CB 1.098 33.623 32.500 0.043 0.000 1.348 5 K HN 0.607 nan 8.250 nan 0.000 0.508 6 P HA -0.044 nan 4.420 nan 0.000 0.270 6 P C -1.105 176.248 177.300 0.088 0.000 1.242 6 P CA -0.127 63.010 63.100 0.062 0.000 0.768 6 P CB 0.082 31.802 31.700 0.034 0.000 0.820 7 Y N 4.014 124.312 120.300 -0.003 0.000 2.365 7 Y HA 0.264 4.813 4.550 -0.000 0.000 0.340 7 Y C -0.388 175.510 175.900 -0.003 0.000 1.016 7 Y CA -0.555 57.544 58.100 -0.002 0.000 1.196 7 Y CB 0.867 39.326 38.460 -0.001 0.000 1.167 7 Y HN 0.116 nan 8.280 nan 0.000 0.509 8 V N 8.267 128.095 119.914 -0.144 0.000 2.311 8 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 8 V C 0.049 176.084 176.094 -0.099 0.000 1.022 8 V CA -0.911 61.361 62.300 -0.047 0.000 0.830 8 V CB 0.674 32.451 31.823 -0.076 0.000 1.012 8 V HN 0.725 nan 8.190 nan 0.000 0.452 9 R N 5.427 126.026 120.500 0.164 0.000 2.679 9 R HA 0.272 4.612 4.340 -0.000 0.000 0.268 9 R C -2.000 174.332 176.300 0.053 0.000 1.044 9 R CA -0.729 55.496 56.100 0.209 0.000 1.105 9 R CB 0.337 30.774 30.300 0.229 0.000 0.989 9 R HN 0.549 nan 8.270 nan 0.000 0.447 10 P HA 0.140 nan 4.420 nan 0.000 0.282 10 P C -1.215 176.105 177.300 0.033 0.000 1.259 10 P CA -0.537 62.572 63.100 0.014 0.000 0.826 10 P CB 1.086 32.790 31.700 0.008 0.000 1.064 11 M N 2.333 121.944 119.600 0.019 0.000 2.036 11 M HA 0.207 4.687 4.480 -0.000 0.000 0.337 11 M C 0.163 176.507 176.300 0.074 0.000 1.012 11 M CA -0.327 54.991 55.300 0.030 0.000 0.962 11 M CB 0.647 33.222 32.600 -0.042 0.000 1.423 11 M HN 0.463 nan 8.290 nan 0.000 0.405 12 T N 0.317 114.935 114.554 0.106 0.000 2.748 12 T HA 0.155 4.505 4.350 -0.000 0.000 0.304 12 T C 1.208 176.042 174.700 0.224 0.000 1.041 12 T CA -0.138 62.031 62.100 0.115 0.000 1.033 12 T CB 0.744 69.646 68.868 0.056 0.000 0.995 12 T HN 0.731 nan 8.240 nan 0.000 0.536 13 S N -1.019 114.790 115.700 0.183 0.000 2.607 13 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 13 S C 1.339 176.019 174.600 0.134 0.000 0.969 13 S CA 0.311 58.671 58.200 0.268 0.000 0.927 13 S CB -0.941 62.377 63.200 0.198 0.000 0.772 13 S HN 0.996 nan 8.310 nan 0.000 0.533 14 T N -1.196 113.303 114.554 -0.091 0.000 3.248 14 T HA 0.231 4.581 4.350 -0.000 0.000 0.271 14 T C 1.312 175.626 174.700 -0.645 0.000 1.005 14 T CA -0.668 61.096 62.100 -0.561 0.000 0.902 14 T CB -0.734 67.901 68.868 -0.388 0.000 1.102 14 T HN 0.675 nan 8.240 nan 0.000 0.548 15 W N 1.650 122.745 121.300 -0.343 0.000 2.355 15 W HA -0.108 4.552 4.660 0.000 0.000 0.309 15 W C 1.865 178.296 176.519 -0.147 0.000 1.206 15 W CA 0.975 58.213 57.345 -0.179 0.000 1.284 15 W CB -1.441 27.974 29.460 -0.073 0.000 1.145 15 W HN 0.530 nan 8.180 nan 0.000 0.502 16 W N 2.145 122.836 121.300 -1.015 0.000 2.364 16 W HA -0.101 4.559 4.660 -0.000 0.000 0.281 16 W C 1.779 178.158 176.519 -0.234 0.000 1.219 16 W CA 1.216 58.059 57.345 -0.837 0.000 1.220 16 W CB -1.526 27.133 29.460 -1.334 0.000 1.127 16 W HN 0.035 nan 8.180 nan 0.000 0.556 17 K N 1.526 121.290 120.400 -1.060 0.000 2.360 17 K HA -0.196 4.124 4.320 -0.000 0.000 0.201 17 K C 2.102 178.537 176.600 -0.275 0.000 1.046 17 K CA 1.286 57.096 56.287 -0.795 0.000 0.945 17 K CB -0.131 31.724 32.500 -1.075 0.000 0.750 17 K HN 0.106 nan 8.250 nan 0.000 0.464 18 K N 0.941 121.259 120.400 -0.136 0.000 1.997 18 K HA -0.062 4.258 4.320 -0.000 0.000 0.219 18 K C 0.611 177.225 176.600 0.024 0.000 1.023 18 K CA 0.852 57.138 56.287 -0.003 0.000 1.003 18 K CB -0.334 32.239 32.500 0.122 0.000 0.842 18 K HN 0.173 nan 8.250 nan 0.000 0.445 19 L N -0.216 121.050 121.223 0.072 0.000 2.326 19 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 19 L C -2.105 174.763 176.870 -0.003 0.000 1.092 19 L CA -1.876 52.960 54.840 -0.007 0.000 0.810 19 L CB 0.821 42.829 42.059 -0.086 0.000 1.153 19 L HN 0.174 nan 8.230 nan 0.000 0.439 20 P HA -0.275 nan 4.420 nan 0.000 0.220 20 P C 1.413 178.696 177.300 -0.028 0.000 1.155 20 P CA 1.794 64.837 63.100 -0.095 0.000 0.880 20 P CB -0.027 31.681 31.700 0.013 0.000 0.790 21 F N -1.744 118.194 119.950 -0.020 0.000 2.161 21 F HA -0.263 4.264 4.527 0.000 0.000 0.300 21 F C 2.009 177.931 175.800 0.203 0.000 1.089 21 F CA 1.521 59.563 58.000 0.071 0.000 1.282 21 F CB -0.476 38.488 39.000 -0.059 0.000 1.010 21 F HN -0.088 nan 8.300 nan 0.000 0.485 22 Y N 0.185 120.696 120.300 0.352 0.000 2.220 22 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 22 Y C 2.554 178.560 175.900 0.176 0.000 1.129 22 Y CA 0.944 59.256 58.100 0.353 0.000 1.161 22 Y CB -1.208 37.474 38.460 0.371 0.000 0.997 22 Y HN -0.045 nan 8.280 nan 0.000 0.522 23 R N -0.865 119.740 120.500 0.174 0.000 2.103 23 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 23 R C 1.911 178.106 176.300 -0.175 0.000 1.142 23 R CA 1.842 57.919 56.100 -0.038 0.000 0.960 23 R CB -0.650 29.491 30.300 -0.265 0.000 0.858 23 R HN 0.245 nan 8.270 nan 0.000 0.439 24 F N -0.872 119.098 119.950 0.034 0.000 2.502 24 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 24 F C 2.061 177.837 175.800 -0.039 0.000 1.111 24 F CA 0.152 58.122 58.000 -0.051 0.000 1.445 24 F CB -0.699 38.230 39.000 -0.119 0.000 1.081 24 F HN 0.074 nan 8.300 nan 0.000 0.558 25 Y N 0.335 120.654 120.300 0.033 0.000 2.109 25 Y HA -0.239 4.311 4.550 0.000 0.000 0.285 25 Y C 2.333 178.248 175.900 0.025 0.000 1.131 25 Y CA 1.600 59.738 58.100 0.064 0.000 1.121 25 Y CB -0.527 38.060 38.460 0.212 0.000 0.987 25 Y HN -0.138 nan 8.280 nan 0.000 0.495 26 M N -0.071 119.394 119.600 -0.225 0.000 2.073 26 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 26 M C 2.307 178.408 176.300 -0.333 0.000 1.070 26 M CA 1.594 56.614 55.300 -0.466 0.000 1.103 26 M CB -1.669 30.565 32.600 -0.611 0.000 1.321 26 M HN 0.504 nan 8.290 nan 0.000 0.405 27 L N 0.272 121.394 121.223 -0.168 0.000 2.043 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 27 L C 2.717 179.548 176.870 -0.066 0.000 1.075 27 L CA 1.902 56.699 54.840 -0.072 0.000 0.752 27 L CB -0.696 41.423 42.059 0.100 0.000 0.891 27 L HN 0.264 nan 8.230 nan 0.000 0.432 28 R N -0.535 119.935 120.500 -0.049 0.000 2.096 28 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 28 R C 2.054 178.315 176.300 -0.065 0.000 1.139 28 R CA 1.827 57.914 56.100 -0.022 0.000 0.952 28 R CB -0.234 30.078 30.300 0.020 0.000 0.854 28 R HN 0.461 nan 8.270 nan 0.000 0.436 29 E N -0.668 119.406 120.200 -0.210 0.000 2.106 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 29 E C 1.924 178.432 176.600 -0.153 0.000 0.984 29 E CA 1.171 57.449 56.400 -0.204 0.000 0.806 29 E CB -0.547 28.928 29.700 -0.376 0.000 0.750 29 E HN 0.564 nan 8.360 nan 0.000 0.458 30 G N 1.010 109.702 108.800 -0.180 0.000 2.499 30 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 30 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 30 G C 1.549 176.392 174.900 -0.094 0.000 1.109 30 G CA 1.456 46.469 45.100 -0.146 0.000 0.749 30 G HN 0.235 nan 8.290 nan 0.000 0.568 31 T N 1.385 115.897 114.554 -0.071 0.000 2.897 31 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 31 T C 2.741 177.392 174.700 -0.081 0.000 1.084 31 T CA 1.227 63.292 62.100 -0.057 0.000 1.123 31 T CB -0.247 68.609 68.868 -0.020 0.000 0.865 31 T HN 0.439 nan 8.240 nan 0.000 0.496 32 A N 1.112 123.883 122.820 -0.082 0.000 1.908 32 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 32 A C 2.542 180.099 177.584 -0.044 0.000 1.181 32 A CA 1.547 53.537 52.037 -0.079 0.000 0.627 32 A CB -1.043 17.920 19.000 -0.063 0.000 0.818 32 A HN 0.376 nan 8.150 nan 0.000 0.445 33 V N 0.504 120.398 119.914 -0.034 0.000 2.214 33 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 33 V C 0.052 176.186 176.094 0.067 0.000 1.047 33 V CA 2.620 64.921 62.300 0.002 0.000 0.998 33 V CB -1.842 29.965 31.823 -0.027 0.000 0.633 33 V HN 0.376 nan 8.190 nan 0.000 0.446 34 P HA -0.203 nan 4.420 nan 0.000 0.216 34 P C 1.615 179.039 177.300 0.207 0.000 1.150 34 P CA 2.127 65.322 63.100 0.157 0.000 0.843 34 P CB -0.182 31.551 31.700 0.054 0.000 0.787 35 A N -0.476 122.380 122.820 0.060 0.000 1.902 35 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 35 A C 2.292 179.915 177.584 0.065 0.000 1.181 35 A CA 2.329 54.377 52.037 0.020 0.000 0.623 35 A CB -1.853 17.078 19.000 -0.116 0.000 0.818 35 A HN 0.192 nan 8.150 nan 0.000 0.443 36 V N -2.981 116.964 119.914 0.052 0.000 2.323 36 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 36 V C 2.348 178.469 176.094 0.045 0.000 1.041 36 V CA 1.504 63.818 62.300 0.024 0.000 1.025 36 V CB -1.525 30.308 31.823 0.017 0.000 0.656 36 V HN 0.818 nan 8.190 nan 0.000 0.451 37 W N 0.790 122.075 121.300 -0.026 0.000 2.325 37 W HA -0.295 4.365 4.660 -0.000 0.000 0.299 37 W C 2.198 178.720 176.519 0.004 0.000 1.215 37 W CA 2.088 59.413 57.345 -0.033 0.000 1.244 37 W CB -0.697 28.758 29.460 -0.008 0.000 1.140 37 W HN 0.385 nan 8.180 nan 0.000 0.523 38 F N 2.004 121.694 119.950 -0.434 0.000 2.206 38 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 38 F C 2.772 178.323 175.800 -0.415 0.000 1.090 38 F CA 2.212 59.889 58.000 -0.540 0.000 1.323 38 F CB -0.889 37.993 39.000 -0.197 0.000 1.028 38 F HN -0.212 nan 8.300 nan 0.000 0.492 39 S N 0.396 115.917 115.700 -0.298 0.000 2.368 39 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 39 S C 2.192 176.528 174.600 -0.439 0.000 1.029 39 S CA 1.386 59.375 58.200 -0.351 0.000 0.988 39 S CB -0.413 62.679 63.200 -0.179 0.000 0.838 39 S HN 0.413 nan 8.310 nan 0.000 0.462 40 I N 0.982 121.287 120.570 -0.441 0.000 2.226 40 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 40 I C 2.569 178.235 176.117 -0.751 0.000 1.100 40 I CA 1.264 62.259 61.300 -0.508 0.000 1.374 40 I CB -0.311 37.424 38.000 -0.443 0.000 1.057 40 I HN 0.379 nan 8.210 nan 0.000 0.413 41 E N 0.993 120.637 120.200 -0.927 0.000 2.085 41 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 41 E C 2.304 178.584 176.600 -0.532 0.000 0.994 41 E CA 1.210 57.096 56.400 -0.856 0.000 0.801 41 E CB -0.028 29.098 29.700 -0.957 0.000 0.743 41 E HN 0.440 nan 8.360 nan 0.000 0.453 42 L N 0.435 121.278 121.223 -0.633 0.000 2.201 42 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 42 L C 2.273 178.904 176.870 -0.398 0.000 1.105 42 L CA 0.571 55.116 54.840 -0.491 0.000 0.775 42 L CB -0.216 41.509 42.059 -0.557 0.000 0.913 42 L HN 0.246 nan 8.230 nan 0.000 0.440 43 I N -1.372 118.953 120.570 -0.410 0.000 2.193 43 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 43 I C 2.381 178.300 176.117 -0.329 0.000 1.084 43 I CA 1.027 62.074 61.300 -0.421 0.000 1.365 43 I CB -0.294 37.476 38.000 -0.384 0.000 1.064 43 I HN 0.054 nan 8.210 nan 0.000 0.410 44 F N 1.527 121.196 119.950 -0.468 0.000 2.043 44 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 44 F C 2.608 178.044 175.800 -0.608 0.000 1.118 44 F CA 1.540 59.290 58.000 -0.416 0.000 1.202 44 F CB -1.749 37.045 39.000 -0.343 0.000 0.965 44 F HN 0.069 nan 8.300 nan 0.000 0.482 45 G N -0.394 107.900 108.800 -0.844 0.000 2.440 45 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 45 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 45 G C 1.710 176.406 174.900 -0.340 0.000 1.154 45 G CA 0.923 45.225 45.100 -1.329 0.000 0.767 45 G HN 0.347 nan 8.290 nan 0.000 0.552 46 L N -0.236 120.836 121.223 -0.253 0.000 2.083 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.209 46 L C 2.485 179.406 176.870 0.085 0.000 1.083 46 L CA 1.464 56.240 54.840 -0.106 0.000 0.752 46 L CB -0.530 41.409 42.059 -0.200 0.000 0.899 46 L HN 0.337 nan 8.230 nan 0.000 0.433 47 F N -1.332 118.552 119.950 -0.110 0.000 2.293 47 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 47 F C 2.355 178.110 175.800 -0.075 0.000 1.089 47 F CA 0.218 58.163 58.000 -0.092 0.000 1.377 47 F CB -0.178 38.758 39.000 -0.106 0.000 1.051 47 F HN 0.215 nan 8.300 nan 0.000 0.511 48 A N 0.017 122.902 122.820 0.109 0.000 2.014 48 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 48 A C 1.911 179.621 177.584 0.209 0.000 1.163 48 A CA 0.904 53.008 52.037 0.110 0.000 0.652 48 A CB -0.690 18.351 19.000 0.068 0.000 0.808 48 A HN 0.341 nan 8.150 nan 0.000 0.449 49 L N -0.371 120.980 121.223 0.214 0.000 2.141 49 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 49 L C 2.196 179.080 176.870 0.023 0.000 1.094 49 L CA 2.011 56.913 54.840 0.104 0.000 0.763 49 L CB -0.308 41.702 42.059 -0.081 0.000 0.908 49 L HN 0.358 nan 8.230 nan 0.000 0.437 50 K N -0.742 119.686 120.400 0.048 0.000 2.167 50 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 50 K C 0.882 177.477 176.600 -0.008 0.000 1.052 50 K CA 0.683 56.974 56.287 0.007 0.000 0.956 50 K CB 0.058 32.562 32.500 0.007 0.000 0.735 50 K HN 0.361 nan 8.250 nan 0.000 0.451 51 N N 1.339 120.047 118.700 0.013 0.000 2.466 51 N HA 0.013 4.753 4.740 -0.000 0.000 0.211 51 N C 0.135 175.664 175.510 0.032 0.000 1.256 51 N CA 0.809 53.861 53.050 0.003 0.000 0.840 51 N CB 0.174 38.662 38.487 0.002 0.000 1.079 51 N HN 0.355 nan 8.380 nan 0.000 0.466 52 G N 1.341 110.160 108.800 0.033 0.000 2.916 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.533 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.533 52 G C -1.764 173.198 174.900 0.104 0.000 1.516 52 G CA -0.853 44.273 45.100 0.043 0.000 0.944 52 G HN 0.100 nan 8.290 nan 0.000 0.555 53 P HA -0.156 nan 4.420 nan 0.000 0.219 53 P C 1.650 179.058 177.300 0.180 0.000 1.158 53 P CA 2.173 65.367 63.100 0.156 0.000 0.895 53 P CB -0.013 31.742 31.700 0.093 0.000 0.792 54 E N -1.028 119.241 120.200 0.115 0.000 2.110 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 54 E C 2.098 178.765 176.600 0.113 0.000 0.988 54 E CA 1.401 57.859 56.400 0.096 0.000 0.804 54 E CB -0.696 29.039 29.700 0.058 0.000 0.745 54 E HN 0.190 nan 8.360 nan 0.000 0.458 55 A N 1.032 123.929 122.820 0.128 0.000 1.855 55 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 55 A C 1.994 179.712 177.584 0.224 0.000 1.191 55 A CA 1.117 53.234 52.037 0.133 0.000 0.613 55 A CB -1.121 17.943 19.000 0.107 0.000 0.829 55 A HN 0.593 nan 8.150 nan 0.000 0.442 56 W N 0.839 122.191 121.300 0.086 0.000 2.321 56 W HA -0.232 4.428 4.660 -0.000 0.000 0.306 56 W C 2.134 178.768 176.519 0.191 0.000 1.217 56 W CA 1.967 59.403 57.345 0.152 0.000 1.257 56 W CB -0.134 29.392 29.460 0.110 0.000 1.145 56 W HN 0.416 nan 8.180 nan 0.000 0.509 57 A N 0.598 123.513 122.820 0.158 0.000 2.121 57 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 57 A C 2.151 179.726 177.584 -0.014 0.000 1.154 57 A CA 1.713 53.758 52.037 0.012 0.000 0.679 57 A CB -1.317 17.734 19.000 0.085 0.000 0.795 57 A HN 0.377 nan 8.150 nan 0.000 0.458 58 G N -1.594 107.236 108.800 0.050 0.000 2.494 58 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 58 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 58 G C 1.377 176.339 174.900 0.105 0.000 1.140 58 G CA 0.774 45.912 45.100 0.064 0.000 0.801 58 G HN 0.538 nan 8.290 nan 0.000 0.536 59 F N 1.128 121.014 119.950 -0.106 0.000 2.060 59 F HA -0.092 4.435 4.527 -0.000 0.000 0.295 59 F C 2.630 178.356 175.800 -0.124 0.000 1.120 59 F CA 1.159 59.088 58.000 -0.118 0.000 1.205 59 F CB -0.020 38.803 39.000 -0.295 0.000 0.986 59 F HN -0.015 nan 8.300 nan 0.000 0.470 60 V N 0.678 120.255 119.914 -0.560 0.000 2.392 60 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 60 V C 1.840 177.744 176.094 -0.315 0.000 1.059 60 V CA 2.353 64.290 62.300 -0.604 0.000 1.051 60 V CB -0.814 30.702 31.823 -0.511 0.000 0.658 60 V HN 0.427 nan 8.190 nan 0.000 0.455 61 D N -0.588 119.716 120.400 -0.159 0.000 2.117 61 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 61 D C 1.943 178.221 176.300 -0.037 0.000 0.987 61 D CA 1.435 55.394 54.000 -0.069 0.000 0.829 61 D CB -0.197 40.601 40.800 -0.004 0.000 0.961 61 D HN 0.432 nan 8.370 nan 0.000 0.460 62 F N 0.698 120.574 119.950 -0.124 0.000 2.069 62 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 62 F C 1.881 177.616 175.800 -0.108 0.000 1.113 62 F CA 1.321 59.284 58.000 -0.061 0.000 1.214 62 F CB -0.194 38.825 39.000 0.031 0.000 0.978 62 F HN -0.028 nan 8.300 nan 0.000 0.474 63 L N 0.056 121.021 121.223 -0.429 0.000 2.187 63 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 63 L C 2.210 178.877 176.870 -0.338 0.000 1.100 63 L CA 1.336 55.887 54.840 -0.482 0.000 0.765 63 L CB -0.696 41.072 42.059 -0.485 0.000 0.904 63 L HN 0.345 nan 8.230 nan 0.000 0.437 64 Q N -0.690 118.954 119.800 -0.261 0.000 2.424 64 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 64 Q C 0.691 176.602 176.000 -0.149 0.000 0.933 64 Q CA -0.207 55.493 55.803 -0.173 0.000 0.929 64 Q CB -0.091 28.571 28.738 -0.127 0.000 1.037 64 Q HN 0.362 nan 8.270 nan 0.000 0.511 65 N N 3.123 121.713 118.700 -0.184 0.000 2.412 65 N HA -0.039 4.701 4.740 -0.000 0.000 0.279 65 N C -1.559 173.875 175.510 -0.127 0.000 1.287 65 N CA -0.795 52.176 53.050 -0.132 0.000 0.948 65 N CB 0.885 39.296 38.487 -0.126 0.000 1.255 65 N HN 0.012 nan 8.380 nan 0.000 0.485 66 P HA -0.347 nan 4.420 nan 0.000 0.230 66 P C 1.374 178.619 177.300 -0.092 0.000 1.124 66 P CA 1.620 64.671 63.100 -0.082 0.000 0.985 66 P CB -0.036 31.630 31.700 -0.057 0.000 0.774 67 V N 0.533 120.393 119.914 -0.091 0.000 2.252 67 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 67 V C 2.837 178.856 176.094 -0.126 0.000 1.056 67 V CA 2.140 64.383 62.300 -0.096 0.000 1.022 67 V CB -1.193 30.581 31.823 -0.081 0.000 0.641 67 V HN 0.011 nan 8.190 nan 0.000 0.445 68 I N 0.101 120.566 120.570 -0.175 0.000 2.315 68 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 68 I C 2.396 178.444 176.117 -0.116 0.000 1.125 68 I CA 1.553 62.729 61.300 -0.206 0.000 1.392 68 I CB -1.182 36.495 38.000 -0.538 0.000 1.065 68 I HN 0.207 nan 8.210 nan 0.000 0.424 69 V N 0.602 120.441 119.914 -0.124 0.000 2.453 69 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 69 V C 2.433 178.495 176.094 -0.054 0.000 1.048 69 V CA 1.275 63.528 62.300 -0.079 0.000 1.049 69 V CB -0.213 31.561 31.823 -0.082 0.000 0.672 69 V HN 0.266 nan 8.190 nan 0.000 0.457 70 I N -0.282 120.248 120.570 -0.067 0.000 2.133 70 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 70 I C 2.339 178.418 176.117 -0.064 0.000 1.074 70 I CA 1.853 63.116 61.300 -0.062 0.000 1.342 70 I CB -0.257 37.700 38.000 -0.071 0.000 1.053 70 I HN 0.203 nan 8.210 nan 0.000 0.404 71 I N 0.830 121.343 120.570 -0.094 0.000 2.248 71 I HA -0.373 3.797 4.170 -0.000 0.000 0.248 71 I C 2.041 178.146 176.117 -0.019 0.000 1.107 71 I CA 1.825 63.045 61.300 -0.134 0.000 1.373 71 I CB -0.592 37.234 38.000 -0.290 0.000 1.055 71 I HN 0.350 nan 8.210 nan 0.000 0.418 72 N N 0.345 119.090 118.700 0.074 0.000 2.244 72 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 72 N C 1.970 177.501 175.510 0.036 0.000 1.016 72 N CA 0.597 53.738 53.050 0.150 0.000 0.866 72 N CB 0.106 38.680 38.487 0.145 0.000 0.980 72 N HN 0.296 nan 8.380 nan 0.000 0.430 73 L N 0.984 122.206 121.223 -0.002 0.000 1.994 73 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 73 L C 2.139 178.992 176.870 -0.029 0.000 1.071 73 L CA 1.081 55.908 54.840 -0.022 0.000 0.745 73 L CB -0.354 41.688 42.059 -0.028 0.000 0.892 73 L HN 0.202 nan 8.230 nan 0.000 0.431 74 I N -0.604 119.946 120.570 -0.033 0.000 2.208 74 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 74 I C 2.463 178.560 176.117 -0.034 0.000 1.097 74 I CA 1.683 62.959 61.300 -0.040 0.000 1.363 74 I CB -0.661 37.301 38.000 -0.062 0.000 1.051 74 I HN 0.299 nan 8.210 nan 0.000 0.413 75 T N 1.328 115.876 114.554 -0.010 0.000 2.759 75 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 75 T C 1.842 176.491 174.700 -0.085 0.000 1.042 75 T CA 1.447 63.547 62.100 -0.000 0.000 1.140 75 T CB -0.351 68.587 68.868 0.116 0.000 0.864 75 T HN 0.205 nan 8.240 nan 0.000 0.455 76 L N 1.430 122.597 121.223 -0.094 0.000 2.017 76 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 76 L C 2.628 179.457 176.870 -0.068 0.000 1.073 76 L CA 1.980 56.754 54.840 -0.111 0.000 0.745 76 L CB -1.182 40.829 42.059 -0.080 0.000 0.894 76 L HN 0.213 nan 8.230 nan 0.000 0.432 77 A N -0.184 122.610 122.820 -0.045 0.000 1.859 77 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 77 A C 2.485 180.054 177.584 -0.025 0.000 1.198 77 A CA 2.498 54.518 52.037 -0.027 0.000 0.629 77 A CB -1.465 17.520 19.000 -0.024 0.000 0.830 77 A HN 0.621 nan 8.150 nan 0.000 0.446 78 A N -0.334 122.466 122.820 -0.032 0.000 1.908 78 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 78 A C 2.537 180.107 177.584 -0.024 0.000 1.181 78 A CA 2.491 54.512 52.037 -0.027 0.000 0.627 78 A CB -1.145 17.834 19.000 -0.035 0.000 0.818 78 A HN 1.234 nan 8.150 nan 0.000 0.445 79 A N -0.400 122.385 122.820 -0.059 0.000 1.908 79 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 79 A C 2.196 179.761 177.584 -0.032 0.000 1.181 79 A CA 1.589 53.582 52.037 -0.074 0.000 0.627 79 A CB -0.592 18.321 19.000 -0.146 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.445 80 L N -1.217 119.994 121.223 -0.021 0.000 2.027 80 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 80 L C 2.553 179.433 176.870 0.018 0.000 1.074 80 L CA 1.235 56.084 54.840 0.016 0.000 0.745 80 L CB -0.541 41.545 42.059 0.044 0.000 0.898 80 L HN 0.486 nan 8.230 nan 0.000 0.433 81 L N -0.331 120.903 121.223 0.018 0.000 2.042 81 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 81 L C 2.542 179.420 176.870 0.013 0.000 1.076 81 L CA 2.070 56.921 54.840 0.018 0.000 0.749 81 L CB -0.746 41.321 42.059 0.014 0.000 0.893 81 L HN 0.304 nan 8.230 nan 0.000 0.432 82 H N -1.119 117.901 119.070 -0.084 0.000 2.293 82 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 82 H C 2.024 177.247 175.328 -0.176 0.000 1.082 82 H CA 2.499 58.487 56.048 -0.099 0.000 1.308 82 H CB -0.479 29.192 29.762 -0.152 0.000 1.375 82 H HN 0.342 nan 8.280 nan 0.000 0.495 83 T N 0.524 114.827 114.554 -0.419 0.000 2.684 83 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 83 T C 1.894 176.088 174.700 -0.844 0.000 1.036 83 T CA 1.832 63.394 62.100 -0.898 0.000 1.148 83 T CB -0.304 68.071 68.868 -0.822 0.000 0.863 83 T HN 0.323 nan 8.240 nan 0.000 0.436 84 K N 1.585 121.825 120.400 -0.265 0.000 1.987 84 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 84 K C 2.336 178.952 176.600 0.026 0.000 1.051 84 K CA 2.700 59.037 56.287 0.083 0.000 0.942 84 K CB -1.191 31.404 32.500 0.159 0.000 0.722 84 K HN 0.494 nan 8.250 nan 0.000 0.444 85 T N -2.216 112.322 114.554 -0.026 0.000 2.821 85 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 85 T C 1.857 176.567 174.700 0.016 0.000 1.046 85 T CA 1.009 63.118 62.100 0.016 0.000 1.139 85 T CB -0.902 67.987 68.868 0.033 0.000 0.871 85 T HN 0.472 nan 8.240 nan 0.000 0.454 86 W N 1.389 122.482 121.300 -0.345 0.000 2.333 86 W HA -0.094 4.566 4.660 0.000 0.000 0.316 86 W C 1.861 178.348 176.519 -0.054 0.000 1.215 86 W CA 0.906 58.064 57.345 -0.312 0.000 1.278 86 W CB -0.599 28.469 29.460 -0.654 0.000 1.154 86 W HN 0.307 nan 8.180 nan 0.000 0.486 87 F N 0.970 120.916 119.950 -0.006 0.000 2.202 87 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 87 F C 2.364 178.133 175.800 -0.051 0.000 1.082 87 F CA 1.284 59.233 58.000 -0.085 0.000 1.313 87 F CB -0.408 38.437 39.000 -0.259 0.000 1.024 87 F HN -0.022 nan 8.300 nan 0.000 0.495 88 E N 0.608 120.912 120.200 0.173 0.000 2.072 88 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 88 E C 2.105 178.720 176.600 0.025 0.000 0.985 88 E CA 1.195 57.660 56.400 0.108 0.000 0.801 88 E CB -0.193 29.570 29.700 0.106 0.000 0.750 88 E HN 0.449 nan 8.360 nan 0.000 0.452 89 L N 0.465 121.660 121.223 -0.047 0.000 2.209 89 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 89 L C 2.548 179.294 176.870 -0.206 0.000 1.094 89 L CA 0.648 55.417 54.840 -0.118 0.000 0.790 89 L CB -0.431 41.539 42.059 -0.149 0.000 0.932 89 L HN 0.039 nan 8.230 nan 0.000 0.447 90 A N 1.465 124.097 122.820 -0.313 0.000 1.903 90 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 90 A C 0.196 177.693 177.584 -0.146 0.000 1.191 90 A CA 2.309 54.161 52.037 -0.308 0.000 0.638 90 A CB -2.048 16.805 19.000 -0.245 0.000 0.823 90 A HN 0.357 nan 8.150 nan 0.000 0.451 91 P HA -0.109 nan 4.420 nan 0.000 0.226 91 P C 0.564 177.839 177.300 -0.042 0.000 1.153 91 P CA 1.012 64.082 63.100 -0.050 0.000 0.777 91 P CB -0.137 31.546 31.700 -0.028 0.000 0.794 92 K N -0.214 120.157 120.400 -0.049 0.000 2.551 92 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 92 K C 1.580 178.156 176.600 -0.040 0.000 1.027 92 K CA 0.364 56.631 56.287 -0.034 0.000 1.059 92 K CB -0.016 32.469 32.500 -0.024 0.000 0.831 92 K HN 0.087 nan 8.250 nan 0.000 0.508 93 A N 0.765 123.553 122.820 -0.053 0.000 2.252 93 A HA 0.309 4.629 4.320 -0.000 0.000 0.213 93 A C 0.820 178.386 177.584 -0.029 0.000 1.188 93 A CA 0.001 52.010 52.037 -0.046 0.000 0.863 93 A CB 0.379 19.340 19.000 -0.064 0.000 0.893 93 A HN 0.195 nan 8.150 nan 0.000 0.495 94 A N 0.136 122.940 122.820 -0.027 0.000 2.324 94 A HA 0.617 4.937 4.320 -0.000 0.000 0.330 94 A C -0.416 177.160 177.584 -0.014 0.000 1.165 94 A CA -0.603 51.424 52.037 -0.018 0.000 0.813 94 A CB 0.450 19.439 19.000 -0.018 0.000 1.197 94 A HN 0.123 nan 8.150 nan 0.000 0.484 95 N N 2.246 120.940 118.700 -0.010 0.000 2.976 95 N HA 0.353 5.093 4.740 -0.000 0.000 0.255 95 N C -1.217 174.290 175.510 -0.006 0.000 1.312 95 N CA -0.028 53.018 53.050 -0.007 0.000 0.897 95 N CB 0.253 38.736 38.487 -0.006 0.000 1.184 95 N HN 0.610 nan 8.380 nan 0.000 0.497 96 I N 2.273 122.840 120.570 -0.006 0.000 2.385 96 I HA 0.358 4.528 4.170 -0.000 0.000 0.294 96 I C 0.099 176.213 176.117 -0.004 0.000 0.988 96 I CA -0.634 60.663 61.300 -0.005 0.000 1.265 96 I CB 1.460 39.456 38.000 -0.006 0.000 1.388 96 I HN 0.062 nan 8.210 nan 0.000 0.480 97 I N 6.887 127.455 120.570 -0.003 0.000 2.362 97 I HA 0.288 4.457 4.170 -0.000 0.000 0.289 97 I C -0.231 175.884 176.117 -0.002 0.000 0.994 97 I CA -0.687 60.612 61.300 -0.003 0.000 1.158 97 I CB 1.573 39.572 38.000 -0.002 0.000 1.315 97 I HN 0.152 nan 8.210 nan 0.000 0.451 98 V N 7.458 127.371 119.914 -0.002 0.000 2.313 98 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 98 V C 0.892 176.985 176.094 -0.002 0.000 1.017 98 V CA -0.599 61.700 62.300 -0.002 0.000 0.823 98 V CB 0.886 32.708 31.823 -0.002 0.000 1.010 98 V HN 0.842 nan 8.190 nan 0.000 0.443 99 K N 2.149 122.548 120.400 -0.002 0.000 9.641 99 K HA -0.255 4.065 4.320 -0.000 0.000 0.509 99 K C 0.565 177.164 176.600 -0.001 0.000 0.371 99 K CA 2.265 58.551 56.287 -0.001 0.000 1.955 99 K CB -0.588 31.911 32.500 -0.001 0.000 0.718 99 K HN 0.798 nan 8.250 nan 0.000 1.078 100 D N -0.515 119.885 120.400 -0.001 0.000 2.811 100 D HA 0.080 4.720 4.640 -0.000 0.000 0.370 100 D C -1.031 175.269 176.300 -0.001 0.000 1.412 100 D CA 0.124 54.123 54.000 -0.001 0.000 0.964 100 D CB 0.514 41.313 40.800 -0.001 0.000 1.637 100 D HN 0.286 nan 8.370 nan 0.000 0.377 101 E N 1.174 121.374 120.200 -0.001 0.000 2.238 101 E HA 0.281 4.631 4.350 -0.000 0.000 0.267 101 E C -0.432 176.167 176.600 -0.001 0.000 0.887 101 E CA -0.696 55.704 56.400 -0.001 0.000 0.769 101 E CB 2.901 32.601 29.700 -0.000 0.000 1.187 101 E HN -0.172 nan 8.360 nan 0.000 0.416 102 K N 4.275 124.674 120.400 -0.001 0.000 2.338 102 K HA 0.125 4.445 4.320 -0.000 0.000 0.290 102 K C 0.381 176.981 176.600 -0.001 0.000 1.069 102 K CA -0.133 56.154 56.287 -0.001 0.000 0.941 102 K CB 0.449 32.948 32.500 -0.001 0.000 1.023 102 K HN 0.556 nan 8.250 nan 0.000 0.477 103 M N 3.112 122.711 119.600 -0.001 0.000 2.224 103 M HA -0.006 4.474 4.480 -0.000 0.000 0.297 103 M C 0.234 176.534 176.300 0.001 0.000 1.047 103 M CA 1.086 56.386 55.300 -0.001 0.000 1.125 103 M CB 0.350 32.949 32.600 -0.002 0.000 1.413 103 M HN 0.775 nan 8.290 nan 0.000 0.431 104 G N 2.074 110.876 108.800 0.003 0.000 2.509 104 G HA2 0.549 4.509 3.960 -0.000 0.000 0.328 104 G HA3 0.549 4.509 3.960 -0.000 0.000 0.328 104 G C -2.552 172.352 174.900 0.008 0.000 1.194 104 G CA -1.296 43.807 45.100 0.006 0.000 0.967 104 G HN 0.538 nan 8.290 nan 0.000 0.488 105 P HA -0.109 nan 4.420 nan 0.000 0.215 105 P C 1.387 178.700 177.300 0.023 0.000 1.157 105 P CA 1.309 64.419 63.100 0.017 0.000 0.874 105 P CB 0.249 31.966 31.700 0.028 0.000 0.790 106 E N -0.349 119.869 120.200 0.029 0.000 2.196 106 E HA -0.226 4.124 4.350 -0.000 0.000 0.222 106 E C -0.404 176.212 176.600 0.026 0.000 1.072 106 E CA 2.558 58.978 56.400 0.033 0.000 0.902 106 E CB -2.569 27.146 29.700 0.025 0.000 0.780 106 E HN 0.419 nan 8.360 nan 0.000 0.467 107 P HA -0.130 nan 4.420 nan 0.000 0.215 107 P C 1.320 178.617 177.300 -0.005 0.000 1.157 107 P CA 1.161 64.264 63.100 0.005 0.000 0.868 107 P CB 0.026 31.726 31.700 -0.000 0.000 0.788 108 I N -1.269 119.294 120.570 -0.012 0.000 2.233 108 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 108 I C 2.255 178.340 176.117 -0.054 0.000 1.093 108 I CA 1.263 62.540 61.300 -0.038 0.000 1.380 108 I CB -0.565 37.412 38.000 -0.039 0.000 1.067 108 I HN -0.147 nan 8.210 nan 0.000 0.413 109 I N 0.904 121.471 120.570 -0.005 0.000 2.248 109 I HA -0.370 3.800 4.170 -0.000 0.000 0.248 109 I C 2.617 178.787 176.117 0.088 0.000 1.107 109 I CA 1.550 62.878 61.300 0.047 0.000 1.373 109 I CB -0.497 37.591 38.000 0.147 0.000 1.055 109 I HN 0.266 nan 8.210 nan 0.000 0.418 110 K N 0.877 121.318 120.400 0.069 0.000 2.025 110 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 110 K C 2.314 178.939 176.600 0.043 0.000 1.049 110 K CA 1.760 58.096 56.287 0.082 0.000 0.933 110 K CB 0.017 32.543 32.500 0.043 0.000 0.714 110 K HN 0.130 nan 8.250 nan 0.000 0.438 111 S N 1.385 117.071 115.700 -0.024 0.000 2.356 111 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 111 S C 1.879 176.399 174.600 -0.132 0.000 1.032 111 S CA 1.331 59.498 58.200 -0.055 0.000 1.005 111 S CB -0.309 62.854 63.200 -0.062 0.000 0.867 111 S HN 0.252 nan 8.310 nan 0.000 0.449 112 L N -0.630 120.405 121.223 -0.315 0.000 1.990 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 112 L C 2.361 178.859 176.870 -0.620 0.000 1.072 112 L CA 1.651 56.061 54.840 -0.717 0.000 0.755 112 L CB -0.615 40.542 42.059 -1.504 0.000 0.889 112 L HN 0.417 nan 8.230 nan 0.000 0.432 113 W N -0.191 120.860 121.300 -0.416 0.000 2.374 113 W HA -0.185 4.475 4.660 -0.000 0.000 0.288 113 W C 2.649 179.167 176.519 -0.002 0.000 1.218 113 W CA 0.820 58.155 57.345 -0.018 0.000 1.245 113 W CB -0.103 29.398 29.460 0.069 0.000 1.126 113 W HN 0.157 nan 8.180 nan 0.000 0.545 114 A N -0.475 122.453 122.820 0.180 0.000 1.873 114 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 114 A C 1.931 179.566 177.584 0.084 0.000 1.186 114 A CA 1.890 53.995 52.037 0.113 0.000 0.616 114 A CB -1.142 17.888 19.000 0.050 0.000 0.823 114 A HN 0.062 nan 8.150 nan 0.000 0.442 115 V N -0.199 119.731 119.914 0.026 0.000 2.332 115 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 115 V C 2.750 178.884 176.094 0.065 0.000 1.055 115 V CA 2.521 64.830 62.300 0.015 0.000 1.038 115 V CB -1.191 30.608 31.823 -0.040 0.000 0.651 115 V HN 0.608 nan 8.190 nan 0.000 0.450 116 T N -0.311 114.313 114.554 0.116 0.000 2.746 116 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 116 T C 1.935 176.748 174.700 0.188 0.000 1.039 116 T CA 1.590 63.797 62.100 0.179 0.000 1.142 116 T CB -0.161 68.870 68.868 0.272 0.000 0.866 116 T HN 0.270 nan 8.240 nan 0.000 0.444 117 V N 1.190 121.235 119.914 0.218 0.000 2.295 117 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 117 V C 2.632 178.788 176.094 0.104 0.000 1.049 117 V CA 1.378 63.780 62.300 0.170 0.000 1.024 117 V CB -0.653 31.262 31.823 0.154 0.000 0.648 117 V HN 0.314 nan 8.190 nan 0.000 0.447 118 V N 0.389 120.349 119.914 0.077 0.000 2.233 118 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 118 V C 2.729 178.849 176.094 0.044 0.000 1.050 118 V CA 2.305 64.630 62.300 0.042 0.000 1.010 118 V CB -1.348 30.488 31.823 0.022 0.000 0.637 118 V HN 0.572 nan 8.190 nan 0.000 0.444 119 A N -0.183 122.669 122.820 0.053 0.000 1.883 119 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 119 A C 2.375 180.001 177.584 0.069 0.000 1.186 119 A CA 2.713 54.781 52.037 0.052 0.000 0.624 119 A CB -1.195 17.837 19.000 0.053 0.000 0.822 119 A HN 0.529 nan 8.150 nan 0.000 0.444 120 T N 0.130 114.736 114.554 0.087 0.000 2.849 120 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 120 T C 1.707 176.468 174.700 0.100 0.000 1.066 120 T CA 1.545 63.702 62.100 0.095 0.000 1.130 120 T CB -0.378 68.557 68.868 0.110 0.000 0.864 120 T HN 0.462 nan 8.240 nan 0.000 0.481 121 I N 0.261 120.887 120.570 0.094 0.000 2.339 121 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 121 I C 2.433 178.627 176.117 0.129 0.000 1.096 121 I CA 0.535 61.899 61.300 0.106 0.000 1.408 121 I CB -0.361 37.681 38.000 0.069 0.000 1.092 121 I HN 0.048 nan 8.210 nan 0.000 0.423 122 V N 1.503 121.463 119.914 0.077 0.000 2.252 122 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 122 V C 2.365 178.542 176.094 0.137 0.000 1.056 122 V CA 2.052 64.395 62.300 0.071 0.000 1.022 122 V CB -0.461 31.368 31.823 0.010 0.000 0.641 122 V HN 0.325 nan 8.190 nan 0.000 0.445 123 I N -0.681 119.951 120.570 0.103 0.000 2.179 123 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 123 I C 2.373 178.565 176.117 0.124 0.000 1.088 123 I CA 1.689 63.047 61.300 0.097 0.000 1.357 123 I CB -0.304 37.742 38.000 0.078 0.000 1.051 123 I HN 0.268 nan 8.210 nan 0.000 0.409 124 L N -0.450 120.862 121.223 0.147 0.000 2.131 124 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 124 L C 2.479 179.476 176.870 0.211 0.000 1.092 124 L CA 1.201 56.135 54.840 0.157 0.000 0.759 124 L CB -0.506 41.656 42.059 0.172 0.000 0.903 124 L HN 0.208 nan 8.230 nan 0.000 0.435 125 F N 0.456 120.488 119.950 0.136 0.000 2.000 125 F HA -0.244 4.283 4.527 -0.000 0.000 0.295 125 F C 2.351 178.243 175.800 0.153 0.000 1.159 125 F CA 1.987 60.107 58.000 0.199 0.000 1.171 125 F CB -0.611 38.443 39.000 0.090 0.000 0.971 125 F HN -0.279 nan 8.300 nan 0.000 0.479 126 V N 0.839 120.823 119.914 0.117 0.000 2.317 126 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 126 V C 2.580 178.674 176.094 -0.000 0.000 1.065 126 V CA 2.103 64.383 62.300 -0.034 0.000 1.049 126 V CB -1.862 29.940 31.823 -0.035 0.000 0.651 126 V HN 0.562 nan 8.190 nan 0.000 0.450 127 A N -1.700 121.126 122.820 0.009 0.000 2.206 127 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 127 A C 2.027 179.563 177.584 -0.080 0.000 1.158 127 A CA 1.124 53.161 52.037 0.001 0.000 0.761 127 A CB -0.112 18.905 19.000 0.029 0.000 0.801 127 A HN 0.551 nan 8.150 nan 0.000 0.473 128 L N -3.913 117.192 121.223 -0.197 0.000 2.678 128 L HA 0.165 4.505 4.340 -0.000 0.000 0.211 128 L C 1.801 178.273 176.870 -0.664 0.000 1.043 128 L CA 0.357 54.934 54.840 -0.438 0.000 0.881 128 L CB -0.140 41.564 42.059 -0.591 0.000 1.361 128 L HN 0.319 nan 8.230 nan 0.000 0.484 129 Y N -0.778 119.390 120.300 -0.219 0.000 2.517 129 Y HA 0.006 4.556 4.550 -0.000 0.000 0.281 129 Y C 1.165 176.956 175.900 -0.182 0.000 1.125 129 Y CA -0.054 57.897 58.100 -0.248 0.000 1.283 129 Y CB 0.249 38.483 38.460 -0.377 0.000 1.042 129 Y HN 0.203 nan 8.280 nan 0.000 0.547 130 W N 0.000 121.096 121.300 -0.340 0.000 2.388 130 W HA 0.000 4.660 4.660 0.000 0.000 0.303 130 W CA 0.000 57.226 57.345 -0.198 0.000 1.226 130 W CB 0.000 29.331 29.460 -0.216 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535