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 2jgy_1_B DATA FIRST_RESID 224 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLXX DATA SEQUENCE XXXXXXXXYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.555 176.600 -0.075 0.000 1.382 224 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 224 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 225 L N 3.300 124.497 121.223 -0.044 0.000 2.350 225 L HA 0.304 4.645 4.340 0.001 0.000 0.275 225 L C 0.803 177.645 176.870 -0.046 0.000 1.099 225 L CA -0.179 54.646 54.840 -0.026 0.000 0.808 225 L CB 1.423 43.491 42.059 0.015 0.000 1.149 225 L HN 0.237 nan 8.230 nan 0.000 0.442 226 S N 1.346 117.030 115.700 -0.028 0.000 2.600 226 S HA 0.182 4.652 4.470 0.001 0.000 0.265 226 S C 0.995 175.632 174.600 0.061 0.000 1.325 226 S CA -0.451 57.751 58.200 0.003 0.000 1.002 226 S CB 0.550 63.785 63.200 0.058 0.000 0.921 226 S HN 0.378 nan 8.310 nan 0.000 0.554 227 F N 1.431 121.491 119.950 0.184 0.000 2.134 227 F HA 0.125 4.652 4.527 0.001 0.000 0.299 227 F C 2.751 178.603 175.800 0.087 0.000 1.097 227 F CA 1.210 59.249 58.000 0.066 0.000 1.264 227 F CB -1.496 37.490 39.000 -0.023 0.000 1.001 227 F HN 0.794 nan 8.300 nan 0.000 0.479 228 G N -0.421 108.559 108.800 0.300 0.000 2.440 228 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 228 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 228 G C 1.921 176.902 174.900 0.134 0.000 1.154 228 G CA 1.047 46.265 45.100 0.196 0.000 0.767 228 G HN 0.479 nan 8.290 nan 0.000 0.552 229 A N 0.773 123.662 122.820 0.116 0.000 1.902 229 A HA 0.003 4.324 4.320 0.001 0.000 0.217 229 A C 2.446 180.075 177.584 0.076 0.000 1.181 229 A CA 1.634 53.717 52.037 0.077 0.000 0.623 229 A CB -0.377 18.656 19.000 0.056 0.000 0.818 229 A HN 0.365 nan 8.150 nan 0.000 0.443 230 R N -0.428 120.134 120.500 0.104 0.000 2.120 230 R HA -0.044 4.296 4.340 0.001 0.000 0.234 230 R C 2.327 178.674 176.300 0.078 0.000 1.123 230 R CA 1.049 57.206 56.100 0.096 0.000 0.975 230 R CB -0.450 29.936 30.300 0.144 0.000 0.866 230 R HN 0.504 nan 8.270 nan 0.000 0.446 231 A N 1.186 124.062 122.820 0.093 0.000 2.019 231 A HA -0.139 4.181 4.320 0.001 0.000 0.219 231 A C 1.333 178.942 177.584 0.041 0.000 1.164 231 A CA 1.309 53.385 52.037 0.066 0.000 0.644 231 A CB -0.024 19.022 19.000 0.077 0.000 0.805 231 A HN 0.146 nan 8.150 nan 0.000 0.449 232 E N -0.445 119.780 120.200 0.041 0.000 2.481 232 E HA 0.229 4.579 4.350 0.001 0.000 0.198 232 E C 0.022 176.630 176.600 0.014 0.000 1.027 232 E CA -0.241 56.174 56.400 0.025 0.000 0.900 232 E CB -0.219 29.497 29.700 0.028 0.000 0.993 232 E HN 0.587 nan 8.360 nan 0.000 0.482 233 L N 2.061 123.292 121.223 0.013 0.000 2.506 233 L HA -0.016 4.325 4.340 0.001 0.000 0.281 233 L C -1.036 175.827 176.870 -0.012 0.000 1.228 233 L CA -0.958 53.882 54.840 -0.000 0.000 0.850 233 L CB 0.036 42.091 42.059 -0.007 0.000 1.110 233 L HN -0.130 nan 8.230 nan 0.000 0.496 234 P HA -0.141 nan 4.420 nan 0.000 0.216 234 P C 0.871 178.153 177.300 -0.030 0.000 1.153 234 P CA 1.488 64.577 63.100 -0.020 0.000 0.858 234 P CB 0.140 31.831 31.700 -0.016 0.000 0.789 235 R N -1.418 119.058 120.500 -0.040 0.000 2.334 235 R HA 0.177 4.518 4.340 0.001 0.000 0.220 235 R C 0.464 176.722 176.300 -0.069 0.000 0.917 235 R CA -0.562 55.505 56.100 -0.056 0.000 1.073 235 R CB -0.492 29.766 30.300 -0.070 0.000 1.056 235 R HN 0.199 nan 8.270 nan 0.000 0.506 236 I N 1.520 122.058 120.570 -0.053 0.000 2.648 236 I HA -0.112 4.058 4.170 0.001 0.000 0.284 236 I C 0.588 176.700 176.117 -0.009 0.000 1.153 236 I CA -0.027 61.251 61.300 -0.037 0.000 1.426 236 I CB 0.166 38.157 38.000 -0.014 0.000 1.381 236 I HN 0.114 nan 8.210 nan 0.000 0.571 237 H N 9.105 128.134 119.070 -0.069 0.000 2.683 237 H HA 0.178 4.734 4.556 0.001 0.000 0.339 237 H C -1.919 173.395 175.328 -0.023 0.000 1.081 237 H CA -1.548 54.479 56.048 -0.035 0.000 1.432 237 H CB 1.343 31.083 29.762 -0.037 0.000 1.462 237 H HN 0.450 nan 8.280 nan 0.000 0.557 238 P HA -0.186 nan 4.420 nan 0.000 0.216 238 P C 1.656 179.026 177.300 0.116 0.000 1.150 238 P CA 0.875 63.958 63.100 -0.028 0.000 0.843 238 P CB 0.322 31.948 31.700 -0.124 0.000 0.787 239 V N -0.067 120.051 119.914 0.339 0.000 2.358 239 V HA -0.210 3.910 4.120 0.001 0.000 0.246 239 V C 2.479 178.623 176.094 0.083 0.000 1.047 239 V CA 2.108 64.523 62.300 0.193 0.000 1.035 239 V CB -1.709 30.204 31.823 0.149 0.000 0.658 239 V HN 0.105 nan 8.190 nan 0.000 0.452 240 A N -0.725 122.150 122.820 0.092 0.000 1.930 240 A HA -0.213 4.107 4.320 0.001 0.000 0.217 240 A C 2.550 180.147 177.584 0.022 0.000 1.175 240 A CA 2.122 54.168 52.037 0.015 0.000 0.627 240 A CB -0.713 18.292 19.000 0.008 0.000 0.815 240 A HN 0.462 nan 8.150 nan 0.000 0.443 241 S N -0.492 115.233 115.700 0.042 0.000 2.356 241 S HA -0.203 4.267 4.470 0.001 0.000 0.223 241 S C 2.141 176.756 174.600 0.024 0.000 1.032 241 S CA 1.890 60.108 58.200 0.030 0.000 1.005 241 S CB -0.329 62.883 63.200 0.021 0.000 0.867 241 S HN 0.613 nan 8.310 nan 0.000 0.449 242 K N 0.146 120.560 120.400 0.024 0.000 2.044 242 K HA -0.164 4.156 4.320 0.001 0.000 0.210 242 K C 2.167 178.772 176.600 0.008 0.000 1.049 242 K CA 1.734 58.031 56.287 0.017 0.000 0.927 242 K CB -0.414 32.099 32.500 0.021 0.000 0.713 242 K HN 0.376 nan 8.250 nan 0.000 0.443 243 L N 1.534 122.756 121.223 -0.002 0.000 2.017 243 L HA -0.137 4.203 4.340 0.001 0.000 0.208 243 L C 2.037 178.874 176.870 -0.055 0.000 1.073 243 L CA 1.552 56.375 54.840 -0.028 0.000 0.745 243 L CB -0.479 41.549 42.059 -0.052 0.000 0.894 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 L N -0.812 120.385 121.223 -0.043 0.000 2.046 244 L HA -0.201 4.140 4.340 0.001 0.000 0.208 244 L C 2.783 179.672 176.870 0.031 0.000 1.077 244 L CA 1.368 56.188 54.840 -0.034 0.000 0.747 244 L CB -0.495 41.593 42.059 0.048 0.000 0.896 244 L HN 0.237 nan 8.230 nan 0.000 0.432 245 R N 0.019 120.543 120.500 0.040 0.000 2.081 245 R HA -0.166 4.175 4.340 0.001 0.000 0.235 245 R C 2.252 178.576 176.300 0.040 0.000 1.131 245 R CA 1.611 57.745 56.100 0.055 0.000 0.960 245 R CB -0.518 29.806 30.300 0.040 0.000 0.856 245 R HN 0.321 nan 8.270 nan 0.000 0.436 246 L N -1.656 119.575 121.223 0.015 0.000 2.156 246 L HA 0.027 4.367 4.340 0.001 0.000 0.208 246 L C 2.053 178.913 176.870 -0.017 0.000 1.095 246 L CA 1.514 56.357 54.840 0.005 0.000 0.770 246 L CB -0.565 41.501 42.059 0.012 0.000 0.914 246 L HN -0.006 nan 8.230 nan 0.000 0.439 247 M N -0.415 119.163 119.600 -0.037 0.000 2.086 247 M HA -0.192 4.288 4.480 0.001 0.000 0.261 247 M C 2.481 178.801 176.300 0.033 0.000 1.067 247 M CA 1.993 57.255 55.300 -0.064 0.000 1.116 247 M CB -0.415 32.034 32.600 -0.251 0.000 1.348 247 M HN 0.371 nan 8.290 nan 0.000 0.407 248 Q N 0.823 120.728 119.800 0.176 0.000 2.050 248 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 248 Q C 1.904 177.950 176.000 0.076 0.000 0.980 248 Q CA 1.853 57.830 55.803 0.290 0.000 0.840 248 Q CB -0.182 28.734 28.738 0.297 0.000 0.898 248 Q HN 0.378 nan 8.270 nan 0.000 0.424 249 K N -0.066 120.352 120.400 0.030 0.000 2.032 249 K HA -0.181 4.140 4.320 0.001 0.000 0.209 249 K C 1.243 177.794 176.600 -0.082 0.000 1.048 249 K CA 1.682 57.964 56.287 -0.009 0.000 0.927 249 K CB 0.007 32.509 32.500 0.003 0.000 0.712 249 K HN 0.069 nan 8.250 nan 0.000 0.441 250 K N 0.373 120.692 120.400 -0.134 0.000 2.374 250 K HA 0.061 4.382 4.320 0.001 0.000 0.196 250 K C -0.594 175.780 176.600 -0.377 0.000 1.023 250 K CA 0.138 56.316 56.287 -0.181 0.000 1.103 250 K CB 0.569 33.006 32.500 -0.106 0.000 0.848 250 K HN 0.187 nan 8.250 nan 0.000 0.528 251 E N 1.189 120.984 120.200 -0.675 0.000 2.269 251 E HA -0.212 4.139 4.350 0.001 0.000 0.223 251 E C -0.597 175.321 176.600 -1.137 0.000 1.244 251 E CA 0.610 56.049 56.400 -1.602 0.000 0.713 251 E CB -1.343 27.571 29.700 -1.310 0.000 1.178 251 E HN 0.160 nan 8.360 nan 0.000 0.370 252 T N 0.726 114.945 114.554 -0.557 0.000 2.881 252 T HA 0.404 4.754 4.350 0.001 0.000 0.290 252 T C -0.376 174.381 174.700 0.095 0.000 1.000 252 T CA -0.692 61.350 62.100 -0.096 0.000 0.978 252 T CB 0.797 69.615 68.868 -0.083 0.000 0.997 252 T HN 0.264 nan 8.240 nan 0.000 0.443 253 N N 4.725 123.555 118.700 0.217 0.000 2.553 253 N HA 0.203 4.943 4.740 0.001 0.000 0.298 253 N C -0.869 174.685 175.510 0.074 0.000 1.596 253 N CA -0.516 52.579 53.050 0.075 0.000 0.910 253 N CB 0.228 38.765 38.487 0.085 0.000 1.336 253 N HN 0.384 nan 8.380 nan 0.000 0.497 254 L N 0.570 121.826 121.223 0.056 0.000 2.296 254 L HA 0.539 4.880 4.340 0.001 0.000 0.286 254 L C -0.879 175.988 176.870 -0.006 0.000 1.023 254 L CA -0.867 53.996 54.840 0.039 0.000 0.812 254 L CB 1.356 43.443 42.059 0.047 0.000 1.223 254 L HN 0.311 nan 8.230 nan 0.000 0.421 255 C N 6.575 125.871 119.300 -0.006 0.000 2.281 255 C HA 0.583 5.044 4.460 0.001 0.000 0.325 255 C C -0.197 174.759 174.990 -0.057 0.000 1.282 255 C CA -0.992 58.019 59.018 -0.012 0.000 1.640 255 C CB 0.036 27.805 27.740 0.050 0.000 2.288 255 C HN 0.854 nan 8.230 nan 0.000 0.507 256 L N 5.967 127.128 121.223 -0.103 0.000 2.313 256 L HA 0.364 4.704 4.340 0.001 0.000 0.282 256 L C 0.561 177.356 176.870 -0.124 0.000 1.092 256 L CA 0.886 55.644 54.840 -0.136 0.000 0.831 256 L CB 1.232 43.183 42.059 -0.180 0.000 1.159 256 L HN 0.775 nan 8.230 nan 0.000 0.442 257 S N 4.576 120.204 115.700 -0.121 0.000 2.411 257 S HA 0.533 5.004 4.470 0.001 0.000 0.304 257 S C 0.392 174.927 174.600 -0.109 0.000 1.098 257 S CA -0.394 57.733 58.200 -0.122 0.000 1.068 257 S CB -0.112 63.032 63.200 -0.094 0.000 1.032 257 S HN 0.831 nan 8.310 nan 0.000 0.511 258 A N 4.805 127.554 122.820 -0.119 0.000 3.056 258 A HA 0.274 4.594 4.320 0.001 0.000 0.274 258 A C -0.204 177.347 177.584 -0.056 0.000 1.661 258 A CA -0.554 51.429 52.037 -0.091 0.000 1.363 258 A CB -0.210 18.731 19.000 -0.097 0.000 1.139 258 A HN 0.713 nan 8.150 nan 0.000 0.598 259 D N 2.004 122.384 120.400 -0.033 0.000 2.522 259 D HA 0.340 4.981 4.640 0.001 0.000 0.218 259 D C 0.111 176.407 176.300 -0.007 0.000 1.149 259 D CA 0.398 54.403 54.000 0.007 0.000 0.981 259 D CB 0.766 41.578 40.800 0.021 0.000 1.041 259 D HN 0.376 nan 8.370 nan 0.000 0.518 260 V N -1.245 118.665 119.914 -0.008 0.000 3.102 260 V HA 0.622 4.743 4.120 0.001 0.000 0.312 260 V C 0.836 176.928 176.094 -0.003 0.000 1.135 260 V CA -0.888 61.405 62.300 -0.010 0.000 1.022 260 V CB 1.959 33.772 31.823 -0.018 0.000 1.056 260 V HN 0.182 nan 8.190 nan 0.000 0.436 261 S N 1.285 116.984 115.700 -0.001 0.000 2.539 261 S HA 0.466 4.936 4.470 0.001 0.000 0.221 261 S C 0.136 174.745 174.600 0.013 0.000 0.987 261 S CA -0.175 58.029 58.200 0.007 0.000 0.929 261 S CB -0.376 62.827 63.200 0.005 0.000 0.832 261 S HN 0.627 nan 8.310 nan 0.000 0.492 262 L N 1.292 122.517 121.223 0.005 0.000 2.362 262 L HA 0.650 4.990 4.340 0.001 0.000 0.275 262 L C 1.301 178.167 176.870 -0.006 0.000 0.998 262 L CA -0.610 54.232 54.840 0.004 0.000 0.820 262 L CB 1.732 43.790 42.059 -0.001 0.000 1.270 262 L HN 0.159 nan 8.230 nan 0.000 0.415 263 A N 3.327 126.141 122.820 -0.009 0.000 1.917 263 A HA -0.217 4.104 4.320 0.001 0.000 0.219 263 A C 2.237 179.801 177.584 -0.033 0.000 1.182 263 A CA 2.028 54.046 52.037 -0.031 0.000 0.633 263 A CB -0.467 18.502 19.000 -0.052 0.000 0.819 263 A HN 0.919 nan 8.150 nan 0.000 0.448 264 R N -0.111 120.374 120.500 -0.024 0.000 2.091 264 R HA -0.185 4.156 4.340 0.001 0.000 0.238 264 R C 1.981 178.271 176.300 -0.017 0.000 1.136 264 R CA 1.895 57.983 56.100 -0.020 0.000 0.959 264 R CB -0.315 29.976 30.300 -0.015 0.000 0.856 264 R HN 0.704 nan 8.270 nan 0.000 0.437 265 E N 0.402 120.592 120.200 -0.017 0.000 2.072 265 E HA -0.204 4.146 4.350 0.001 0.000 0.191 265 E C 1.998 178.584 176.600 -0.023 0.000 0.985 265 E CA 1.129 57.519 56.400 -0.018 0.000 0.801 265 E CB -0.163 29.527 29.700 -0.017 0.000 0.750 265 E HN 0.212 nan 8.360 nan 0.000 0.452 266 L N 1.076 122.283 121.223 -0.027 0.000 2.012 266 L HA -0.189 4.152 4.340 0.001 0.000 0.210 266 L C 2.004 178.862 176.870 -0.021 0.000 1.073 266 L CA 1.659 56.480 54.840 -0.033 0.000 0.748 266 L CB -0.302 41.732 42.059 -0.042 0.000 0.891 266 L HN 0.109 nan 8.230 nan 0.000 0.431 267 L N -1.265 119.949 121.223 -0.015 0.000 2.109 267 L HA -0.171 4.170 4.340 0.001 0.000 0.207 267 L C 2.623 179.505 176.870 0.021 0.000 1.086 267 L CA 1.090 55.934 54.840 0.007 0.000 0.760 267 L CB -0.525 41.531 42.059 -0.005 0.000 0.910 267 L HN 0.367 nan 8.230 nan 0.000 0.437 268 Q N -0.018 119.784 119.800 0.004 0.000 2.084 268 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 268 Q C 2.375 178.371 176.000 -0.008 0.000 0.978 268 Q CA 1.350 57.155 55.803 0.003 0.000 0.844 268 Q CB -0.147 28.588 28.738 -0.006 0.000 0.898 268 Q HN 0.488 nan 8.270 nan 0.000 0.426 269 L N 0.045 121.253 121.223 -0.025 0.000 2.046 269 L HA -0.203 4.138 4.340 0.001 0.000 0.208 269 L C 2.511 179.339 176.870 -0.071 0.000 1.077 269 L CA 1.042 55.849 54.840 -0.054 0.000 0.747 269 L CB -0.596 41.422 42.059 -0.069 0.000 0.896 269 L HN 0.233 nan 8.230 nan 0.000 0.432 270 A N -0.314 122.487 122.820 -0.033 0.000 1.933 270 A HA -0.280 4.041 4.320 0.001 0.000 0.218 270 A C 1.958 179.620 177.584 0.130 0.000 1.175 270 A CA 2.164 54.206 52.037 0.008 0.000 0.628 270 A CB -0.573 18.524 19.000 0.163 0.000 0.814 270 A HN 0.441 nan 8.150 nan 0.000 0.444 271 D N -0.433 120.046 120.400 0.133 0.000 2.091 271 D HA 0.033 4.673 4.640 0.001 0.000 0.199 271 D C 2.085 178.366 176.300 -0.033 0.000 0.980 271 D CA 1.653 55.766 54.000 0.189 0.000 0.831 271 D CB -0.249 40.646 40.800 0.158 0.000 0.987 271 D HN 0.293 nan 8.370 nan 0.000 0.460 272 A N -0.187 122.606 122.820 -0.046 0.000 1.930 272 A HA 0.009 4.330 4.320 0.001 0.000 0.217 272 A C 2.192 179.693 177.584 -0.138 0.000 1.175 272 A CA 1.015 53.001 52.037 -0.084 0.000 0.627 272 A CB -0.429 18.542 19.000 -0.049 0.000 0.815 272 A HN 0.379 nan 8.150 nan 0.000 0.443 273 L N -1.524 119.609 121.223 -0.149 0.000 2.664 273 L HA 0.194 4.534 4.340 0.001 0.000 0.233 273 L C 2.423 179.161 176.870 -0.220 0.000 1.113 273 L CA 0.343 55.084 54.840 -0.165 0.000 0.896 273 L CB -0.300 41.671 42.059 -0.146 0.000 1.163 273 L HN 0.410 nan 8.230 nan 0.000 0.497 274 G N 2.250 110.903 108.800 -0.245 0.000 2.513 274 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 274 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 274 G C -0.710 174.179 174.900 -0.019 0.000 1.160 274 G CA 0.938 45.959 45.100 -0.131 0.000 0.767 274 G HN 0.291 nan 8.290 nan 0.000 0.571 275 P HA 0.007 nan 4.420 nan 0.000 0.221 275 P C 1.812 179.081 177.300 -0.051 0.000 1.145 275 P CA 1.315 64.376 63.100 -0.066 0.000 0.795 275 P CB 0.066 31.689 31.700 -0.127 0.000 0.775 276 S N -0.810 114.841 115.700 -0.081 0.000 2.558 276 S HA 0.131 4.601 4.470 0.001 0.000 0.217 276 S C 1.055 175.619 174.600 -0.059 0.000 0.975 276 S CA -0.071 58.089 58.200 -0.066 0.000 0.912 276 S CB -0.553 62.612 63.200 -0.059 0.000 0.776 276 S HN 0.205 nan 8.310 nan 0.000 0.526 277 I N -1.632 118.896 120.570 -0.069 0.000 2.740 277 I HA 0.462 4.633 4.170 0.001 0.000 0.303 277 I C 1.029 177.144 176.117 -0.002 0.000 1.044 277 I CA -1.236 60.020 61.300 -0.073 0.000 1.064 277 I CB 1.659 39.550 38.000 -0.182 0.000 1.249 277 I HN 0.109 nan 8.210 nan 0.000 0.433 278 C N 2.836 122.139 119.300 0.005 0.000 2.634 278 C HA 0.490 4.950 4.460 0.001 0.000 0.268 278 C C 0.515 175.577 174.990 0.120 0.000 1.322 278 C CA -0.230 58.816 59.018 0.048 0.000 1.737 278 C CB -0.588 27.137 27.740 -0.025 0.000 1.976 278 C HN 0.856 nan 8.230 nan 0.000 0.547 279 M N 0.589 120.233 119.600 0.073 0.000 2.414 279 M HA 0.516 4.997 4.480 0.001 0.000 0.287 279 M C -2.346 173.947 176.300 -0.012 0.000 1.181 279 M CA -0.570 54.804 55.300 0.124 0.000 0.933 279 M CB 2.039 34.705 32.600 0.109 0.000 1.732 279 M HN 0.266 nan 8.290 nan 0.000 0.486 280 L N 4.133 125.379 121.223 0.038 0.000 2.325 280 L HA 0.581 4.921 4.340 0.001 0.000 0.281 280 L C -1.087 175.801 176.870 0.030 0.000 1.004 280 L CA -0.369 54.419 54.840 -0.087 0.000 0.823 280 L CB 1.285 43.218 42.059 -0.211 0.000 1.236 280 L HN 0.718 nan 8.230 nan 0.000 0.415 281 K N 3.538 123.895 120.400 -0.071 0.000 2.234 281 K HA 0.454 4.775 4.320 0.001 0.000 0.277 281 K C -0.575 175.852 176.600 -0.288 0.000 1.038 281 K CA -0.426 55.721 56.287 -0.233 0.000 0.888 281 K CB 1.020 33.326 32.500 -0.324 0.000 1.091 281 K HN 0.710 nan 8.250 nan 0.000 0.467 282 T N 0.409 114.782 114.554 -0.302 0.000 2.925 282 T HA 0.344 4.695 4.350 0.001 0.000 0.285 282 T C -0.389 174.062 174.700 -0.416 0.000 1.021 282 T CA -0.847 61.113 62.100 -0.233 0.000 1.042 282 T CB 1.189 70.040 68.868 -0.029 0.000 1.037 282 T HN 0.509 nan 8.240 nan 0.000 0.481 283 H N 2.055 121.043 119.070 -0.137 0.000 2.645 283 H HA 0.332 4.889 4.556 0.001 0.000 0.257 283 H C 0.938 176.155 175.328 -0.185 0.000 1.269 283 H CA -0.562 55.388 56.048 -0.163 0.000 1.409 283 H CB 1.384 31.057 29.762 -0.148 0.000 1.434 283 H HN 0.548 nan 8.280 nan 0.000 0.505 284 V N 2.609 122.437 119.914 -0.144 0.000 2.594 284 V HA -0.216 3.905 4.120 0.001 0.000 0.253 284 V C 1.431 177.164 176.094 -0.600 0.000 1.069 284 V CA 2.305 64.389 62.300 -0.360 0.000 1.082 284 V CB 0.007 31.562 31.823 -0.446 0.000 0.680 284 V HN 0.665 nan 8.190 nan 0.000 0.469 285 D N -0.987 119.093 120.400 -0.533 0.000 2.336 285 D HA -0.028 4.612 4.640 0.001 0.000 0.229 285 D C 1.358 177.621 176.300 -0.062 0.000 1.061 285 D CA 0.531 54.370 54.000 -0.268 0.000 0.875 285 D CB -0.309 40.442 40.800 -0.082 0.000 0.904 285 D HN 0.554 nan 8.370 nan 0.000 0.525 286 I N -0.398 120.133 120.570 -0.065 0.000 4.057 286 I HA 0.096 4.267 4.170 0.001 0.000 0.334 286 I C 0.573 176.697 176.117 0.012 0.000 1.308 286 I CA -0.255 61.031 61.300 -0.024 0.000 1.125 286 I CB 0.554 38.529 38.000 -0.042 0.000 1.034 286 I HN -0.131 nan 8.210 nan 0.000 0.401 287 L N 2.443 123.681 121.223 0.027 0.000 2.433 287 L HA 0.094 4.434 4.340 0.001 0.000 0.275 287 L C 1.123 178.063 176.870 0.116 0.000 1.128 287 L CA -0.100 54.784 54.840 0.074 0.000 0.875 287 L CB 0.260 42.392 42.059 0.123 0.000 1.171 287 L HN 0.210 nan 8.230 nan 0.000 0.463 288 N N 2.045 120.794 118.700 0.081 0.000 2.309 288 N HA -0.113 4.628 4.740 0.001 0.000 0.182 288 N C 0.458 176.029 175.510 0.103 0.000 1.018 288 N CA 0.886 53.985 53.050 0.082 0.000 0.876 288 N CB 0.039 38.555 38.487 0.049 0.000 0.972 288 N HN 0.660 nan 8.380 nan 0.000 0.434 289 D N -1.066 119.396 120.400 0.103 0.000 2.804 289 D HA 0.009 4.650 4.640 0.001 0.000 0.308 289 D C -0.191 176.168 176.300 0.098 0.000 1.371 289 D CA -0.784 53.268 54.000 0.086 0.000 0.823 289 D CB -1.239 39.581 40.800 0.033 0.000 1.126 289 D HN -0.012 nan 8.370 nan 0.000 0.467 290 F N 2.777 122.758 119.950 0.051 0.000 2.629 290 F HA 0.287 4.814 4.527 0.001 0.000 0.377 290 F C 0.306 176.143 175.800 0.063 0.000 1.101 290 F CA 0.531 58.570 58.000 0.065 0.000 1.301 290 F CB 0.636 39.751 39.000 0.193 0.000 1.062 290 F HN 0.111 nan 8.300 nan 0.000 0.583 291 T N 4.067 118.009 114.554 -1.020 0.000 2.883 291 T HA 0.344 4.694 4.350 0.001 0.000 0.301 291 T C 0.653 174.612 174.700 -1.236 0.000 1.158 291 T CA -0.978 60.573 62.100 -0.916 0.000 1.007 291 T CB 1.304 69.958 68.868 -0.356 0.000 1.186 291 T HN 0.708 nan 8.240 nan 0.000 0.499 292 L N 0.536 121.369 121.223 -0.650 0.000 2.079 292 L HA -0.083 4.257 4.340 0.001 0.000 0.210 292 L C 2.107 178.825 176.870 -0.253 0.000 1.081 292 L CA 1.547 56.215 54.840 -0.287 0.000 0.752 292 L CB -0.400 41.676 42.059 0.028 0.000 0.896 292 L HN 0.754 nan 8.230 nan 0.000 0.433 293 D N -0.630 119.637 120.400 -0.221 0.000 2.182 293 D HA -0.162 4.478 4.640 0.001 0.000 0.201 293 D C 2.235 178.424 176.300 -0.185 0.000 0.986 293 D CA 1.018 54.925 54.000 -0.155 0.000 0.847 293 D CB -0.075 40.654 40.800 -0.118 0.000 0.942 293 D HN 0.144 nan 8.370 nan 0.000 0.467 294 V N 1.032 120.780 119.914 -0.276 0.000 2.343 294 V HA -0.254 3.867 4.120 0.001 0.000 0.247 294 V C 2.358 178.298 176.094 -0.256 0.000 1.051 294 V CA 1.229 63.379 62.300 -0.251 0.000 1.036 294 V CB -0.304 31.344 31.823 -0.292 0.000 0.654 294 V HN 0.200 nan 8.190 nan 0.000 0.451 295 M N -0.383 119.001 119.600 -0.361 0.000 2.175 295 M HA -0.104 4.376 4.480 0.001 0.000 0.264 295 M C 2.041 178.231 176.300 -0.184 0.000 1.063 295 M CA 1.418 56.462 55.300 -0.428 0.000 1.119 295 M CB -1.267 30.817 32.600 -0.860 0.000 1.377 295 M HN 0.304 nan 8.290 nan 0.000 0.415 296 K N 0.151 120.484 120.400 -0.112 0.000 2.097 296 K HA -0.169 4.151 4.320 0.001 0.000 0.206 296 K C 2.060 178.634 176.600 -0.042 0.000 1.049 296 K CA 1.265 57.531 56.287 -0.035 0.000 0.933 296 K CB -0.131 32.355 32.500 -0.023 0.000 0.717 296 K HN 0.414 nan 8.250 nan 0.000 0.442 297 E N 0.843 121.004 120.200 -0.066 0.000 2.106 297 E HA -0.183 4.168 4.350 0.001 0.000 0.192 297 E C 1.971 178.551 176.600 -0.034 0.000 0.984 297 E CA 0.531 56.901 56.400 -0.050 0.000 0.806 297 E CB 0.077 29.744 29.700 -0.054 0.000 0.750 297 E HN 0.081 nan 8.360 nan 0.000 0.458 298 L N 1.053 122.250 121.223 -0.043 0.000 2.079 298 L HA -0.164 4.177 4.340 0.001 0.000 0.210 298 L C 2.023 178.902 176.870 0.014 0.000 1.081 298 L CA 1.511 56.358 54.840 0.011 0.000 0.752 298 L CB -0.294 41.753 42.059 -0.020 0.000 0.896 298 L HN 0.232 nan 8.230 nan 0.000 0.433 299 I N -0.798 119.772 120.570 0.000 0.000 2.226 299 I HA -0.332 3.839 4.170 0.001 0.000 0.245 299 I C 2.477 178.548 176.117 -0.078 0.000 1.100 299 I CA 1.734 63.027 61.300 -0.012 0.000 1.374 299 I CB -0.751 37.272 38.000 0.038 0.000 1.057 299 I HN 0.501 nan 8.210 nan 0.000 0.413 300 T N -0.206 114.310 114.554 -0.063 0.000 2.746 300 T HA -0.155 4.195 4.350 0.001 0.000 0.267 300 T C 1.856 176.471 174.700 -0.141 0.000 1.039 300 T CA 1.113 63.160 62.100 -0.088 0.000 1.142 300 T CB -0.707 68.122 68.868 -0.065 0.000 0.866 300 T HN 0.285 nan 8.240 nan 0.000 0.444 301 L N 0.983 122.141 121.223 -0.108 0.000 2.056 301 L HA 0.075 4.416 4.340 0.001 0.000 0.207 301 L C 3.405 180.098 176.870 -0.294 0.000 1.078 301 L CA 1.150 55.926 54.840 -0.106 0.000 0.749 301 L CB -0.860 41.285 42.059 0.143 0.000 0.901 301 L HN 0.401 nan 8.230 nan 0.000 0.433 302 A N 0.311 122.801 122.820 -0.550 0.000 1.908 302 A HA -0.234 4.087 4.320 0.001 0.000 0.218 302 A C 2.337 179.536 177.584 -0.642 0.000 1.181 302 A CA 1.799 53.085 52.037 -1.252 0.000 0.627 302 A CB -0.351 18.160 19.000 -0.815 0.000 0.818 302 A HN 0.315 nan 8.150 nan 0.000 0.445 303 K N -1.171 119.021 120.400 -0.347 0.000 2.097 303 K HA -0.123 4.197 4.320 0.001 0.000 0.205 303 K C 2.186 178.671 176.600 -0.191 0.000 1.050 303 K CA 1.245 57.406 56.287 -0.211 0.000 0.938 303 K CB -0.459 31.959 32.500 -0.137 0.000 0.718 303 K HN 0.599 nan 8.250 nan 0.000 0.442 304 C N 0.708 119.862 119.300 -0.245 0.000 2.489 304 C HA -0.057 4.403 4.460 0.001 0.000 0.279 304 C C 2.393 177.267 174.990 -0.193 0.000 1.266 304 C CA 0.652 59.515 59.018 -0.258 0.000 1.707 304 C CB -0.776 26.724 27.740 -0.401 0.000 2.059 304 C HN 0.454 nan 8.230 nan 0.000 0.481 305 H N 0.489 119.540 119.070 -0.032 0.000 2.551 305 H HA 0.178 4.734 4.556 0.001 0.000 0.266 305 H C 0.341 175.716 175.328 0.078 0.000 0.977 305 H CA 0.899 56.992 56.048 0.076 0.000 1.163 305 H CB -0.482 29.434 29.762 0.257 0.000 1.381 305 H HN 0.659 nan 8.280 nan 0.000 0.581 306 E N -0.087 120.126 120.200 0.023 0.000 2.484 306 E HA -0.182 4.169 4.350 0.001 0.000 0.181 306 E C -1.059 175.611 176.600 0.117 0.000 1.458 306 E CA 0.331 56.732 56.400 0.002 0.000 0.667 306 E CB -1.897 27.824 29.700 0.035 0.000 1.125 306 E HN 0.387 nan 8.360 nan 0.000 0.384 307 F N -1.662 118.317 119.950 0.048 0.000 2.645 307 F HA 0.706 5.234 4.527 0.001 0.000 0.310 307 F C -1.141 174.689 175.800 0.050 0.000 1.102 307 F CA -1.679 56.345 58.000 0.039 0.000 0.952 307 F CB 0.712 39.738 39.000 0.044 0.000 1.326 307 F HN -0.122 nan 8.300 nan 0.000 0.456 308 L N 2.689 124.087 121.223 0.292 0.000 2.375 308 L HA 0.495 4.836 4.340 0.001 0.000 0.271 308 L C -0.146 176.947 176.870 0.373 0.000 1.107 308 L CA -0.476 54.495 54.840 0.219 0.000 0.806 308 L CB 1.142 43.280 42.059 0.131 0.000 1.146 308 L HN 0.585 nan 8.230 nan 0.000 0.447 309 I N 3.002 123.760 120.570 0.313 0.000 2.321 309 I HA 0.207 4.377 4.170 0.001 0.000 0.291 309 I C -0.911 175.425 176.117 0.366 0.000 0.998 309 I CA -0.302 61.224 61.300 0.377 0.000 1.227 309 I CB 0.917 39.163 38.000 0.410 0.000 1.368 309 I HN 0.332 nan 8.210 nan 0.000 0.466 310 F N 7.242 127.277 119.950 0.142 0.000 2.382 310 F HA 0.427 4.954 4.527 0.001 0.000 0.361 310 F C -0.085 175.745 175.800 0.051 0.000 1.109 310 F CA -1.480 56.555 58.000 0.059 0.000 1.031 310 F CB 0.918 39.919 39.000 0.002 0.000 1.234 310 F HN 0.370 nan 8.300 nan 0.000 0.445 311 E N 3.932 124.226 120.200 0.156 0.000 2.129 311 E HA 0.106 4.456 4.350 0.001 0.000 0.283 311 E C -0.724 175.688 176.600 -0.313 0.000 1.080 311 E CA 0.045 56.406 56.400 -0.065 0.000 0.867 311 E CB 0.392 30.109 29.700 0.028 0.000 1.056 311 E HN 0.506 nan 8.360 nan 0.000 0.404 312 D N 3.896 123.889 120.400 -0.679 0.000 2.845 312 D HA 0.043 4.684 4.640 0.001 0.000 0.235 312 D C 0.708 176.855 176.300 -0.256 0.000 1.158 312 D CA -0.099 53.506 54.000 -0.659 0.000 0.990 312 D CB -0.015 40.215 40.800 -0.950 0.000 1.094 312 D HN 0.313 nan 8.370 nan 0.000 0.486 313 R N 1.688 122.034 120.500 -0.257 0.000 2.240 313 R HA 0.096 4.436 4.340 0.001 0.000 0.203 313 R C 0.330 176.402 176.300 -0.380 0.000 1.011 313 R CA 0.338 56.198 56.100 -0.400 0.000 1.007 313 R CB -0.285 29.521 30.300 -0.823 0.000 0.911 313 R HN 0.086 nan 8.270 nan 0.000 0.468 314 K N 0.925 121.188 120.400 -0.228 0.000 3.451 314 K HA -0.201 4.120 4.320 0.001 0.000 0.273 314 K C -0.982 175.592 176.600 -0.044 0.000 0.944 314 K CA 0.464 56.668 56.287 -0.139 0.000 0.734 314 K CB -1.855 30.599 32.500 -0.076 0.000 1.437 314 K HN 0.103 nan 8.250 nan 0.000 0.454 315 F N 0.263 120.213 119.950 0.000 0.000 2.629 315 F HA -0.033 4.495 4.527 0.001 0.000 0.369 315 F C 1.539 177.388 175.800 0.081 0.000 1.125 315 F CA 1.162 59.175 58.000 0.021 0.000 1.330 315 F CB 0.672 39.644 39.000 -0.046 0.000 1.071 315 F HN 0.380 nan 8.300 nan 0.000 0.595 316 A N 0.905 123.900 122.820 0.291 0.000 2.710 316 A HA 0.132 4.452 4.320 0.001 0.000 0.212 316 A C 0.368 178.039 177.584 0.144 0.000 1.358 316 A CA -0.236 51.929 52.037 0.213 0.000 1.048 316 A CB -0.100 19.016 19.000 0.194 0.000 1.345 316 A HN 0.606 nan 8.150 nan 0.000 0.583 317 D N 0.284 120.776 120.400 0.155 0.000 2.433 317 D HA 0.530 5.170 4.640 0.001 0.000 0.255 317 D C 0.090 176.429 176.300 0.065 0.000 1.226 317 D CA 0.308 54.369 54.000 0.101 0.000 1.015 317 D CB 1.062 41.926 40.800 0.107 0.000 1.091 317 D HN 0.491 nan 8.370 nan 0.000 0.527 318 I N -4.044 116.549 120.570 0.039 0.000 3.239 318 I HA 0.702 4.873 4.170 0.001 0.000 0.314 318 I C 0.733 176.854 176.117 0.006 0.000 1.126 318 I CA -0.615 60.692 61.300 0.012 0.000 0.973 318 I CB 1.559 39.565 38.000 0.009 0.000 1.252 318 I HN 0.585 nan 8.210 nan 0.000 0.463 319 G N 2.627 111.422 108.800 -0.009 0.000 2.564 319 G HA2 -0.315 3.645 3.960 0.001 0.000 0.273 319 G HA3 -0.315 3.645 3.960 0.001 0.000 0.273 319 G C 0.314 175.210 174.900 -0.008 0.000 1.242 319 G CA 0.693 45.788 45.100 -0.008 0.000 0.951 319 G HN 0.874 nan 8.290 nan 0.000 0.564 320 N N 0.067 118.765 118.700 -0.002 0.000 2.223 320 N HA -0.068 4.673 4.740 0.001 0.000 0.185 320 N C 2.391 177.907 175.510 0.011 0.000 1.016 320 N CA 2.006 55.056 53.050 -0.000 0.000 0.863 320 N CB -0.761 37.727 38.487 0.001 0.000 0.983 320 N HN 0.617 nan 8.380 nan 0.000 0.429 321 T N 0.587 115.154 114.554 0.021 0.000 2.674 321 T HA -0.085 4.265 4.350 0.001 0.000 0.265 321 T C 2.034 176.769 174.700 0.058 0.000 1.039 321 T CA 0.955 63.080 62.100 0.041 0.000 1.150 321 T CB -0.527 68.369 68.868 0.047 0.000 0.864 321 T HN 0.027 nan 8.240 nan 0.000 0.427 322 V N 0.961 120.900 119.914 0.041 0.000 2.515 322 V HA -0.128 3.992 4.120 0.001 0.000 0.250 322 V C 2.283 178.359 176.094 -0.030 0.000 1.058 322 V CA 1.724 64.039 62.300 0.025 0.000 1.064 322 V CB -0.380 31.429 31.823 -0.022 0.000 0.675 322 V HN 0.427 nan 8.190 nan 0.000 0.461 323 K N -0.192 120.198 120.400 -0.016 0.000 2.057 323 K HA -0.171 4.150 4.320 0.001 0.000 0.207 323 K C 2.202 178.821 176.600 0.031 0.000 1.049 323 K CA 1.732 58.018 56.287 -0.001 0.000 0.931 323 K CB -0.195 32.292 32.500 -0.020 0.000 0.714 323 K HN 0.405 nan 8.250 nan 0.000 0.440 324 K N 0.646 121.070 120.400 0.039 0.000 2.148 324 K HA -0.131 4.190 4.320 0.001 0.000 0.204 324 K C 2.148 178.811 176.600 0.105 0.000 1.050 324 K CA 1.179 57.496 56.287 0.051 0.000 0.942 324 K CB 0.053 32.576 32.500 0.039 0.000 0.724 324 K HN 0.189 nan 8.250 nan 0.000 0.446 325 Q N -0.700 119.197 119.800 0.162 0.000 2.224 325 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 325 Q C 1.620 177.877 176.000 0.428 0.000 0.970 325 Q CA 1.169 57.148 55.803 0.294 0.000 0.865 325 Q CB -0.018 28.957 28.738 0.396 0.000 0.922 325 Q HN 0.328 nan 8.270 nan 0.000 0.445 326 Y N 0.774 121.126 120.300 0.087 0.000 2.301 326 Y HA -0.014 4.537 4.550 0.001 0.000 0.295 326 Y C 1.889 177.793 175.900 0.005 0.000 1.119 326 Y CA 1.196 59.296 58.100 -0.000 0.000 1.162 326 Y CB 0.210 38.462 38.460 -0.347 0.000 1.046 326 Y HN 0.012 nan 8.280 nan 0.000 0.538 327 E N -0.610 119.572 120.200 -0.030 0.000 2.216 327 E HA 0.180 4.530 4.350 0.001 0.000 0.192 327 E C 1.191 177.779 176.600 -0.020 0.000 0.973 327 E CA 0.563 56.883 56.400 -0.133 0.000 0.851 327 E CB 0.017 29.641 29.700 -0.127 0.000 0.804 327 E HN 0.450 nan 8.360 nan 0.000 0.477 328 G N -0.667 108.157 108.800 0.039 0.000 3.211 328 G HA2 0.502 4.462 3.960 0.001 0.000 0.167 328 G HA3 0.502 4.462 3.960 0.001 0.000 0.167 328 G C 0.342 175.277 174.900 0.059 0.000 1.212 328 G CA -0.146 44.980 45.100 0.045 0.000 0.928 328 G HN 0.441 nan 8.290 nan 0.000 0.607 329 G N -0.450 108.362 108.800 0.020 0.000 2.598 329 G HA2 -0.195 3.766 3.960 0.001 0.000 0.269 329 G HA3 -0.195 3.766 3.960 0.001 0.000 0.269 329 G C 1.248 176.119 174.900 -0.049 0.000 1.289 329 G CA 1.175 46.252 45.100 -0.037 0.000 0.926 329 G HN 1.636 nan 8.290 nan 0.000 0.567 330 I N -3.333 117.118 120.570 -0.198 0.000 2.500 330 I HA 0.178 4.348 4.170 0.001 0.000 0.252 330 I C 2.371 178.508 176.117 0.032 0.000 1.142 330 I CA 1.706 62.921 61.300 -0.141 0.000 1.451 330 I CB -0.339 37.495 38.000 -0.276 0.000 1.093 330 I HN 0.274 nan 8.210 nan 0.000 0.430 331 F N 1.960 121.924 119.950 0.023 0.000 2.293 331 F HA 0.142 4.669 4.527 0.001 0.000 0.297 331 F C 1.005 177.063 175.800 0.430 0.000 1.089 331 F CA -0.171 57.857 58.000 0.047 0.000 1.377 331 F CB -0.559 38.408 39.000 -0.054 0.000 1.051 331 F HN 0.006 nan 8.300 nan 0.000 0.511 332 K N 0.656 121.300 120.400 0.407 0.000 3.278 332 K HA -0.240 4.081 4.320 0.001 0.000 0.270 332 K C 0.971 177.630 176.600 0.098 0.000 0.955 332 K CA 0.408 56.852 56.287 0.261 0.000 0.723 332 K CB -2.436 30.245 32.500 0.301 0.000 1.382 332 K HN 0.386 nan 8.250 nan 0.000 0.461 333 I N 0.126 120.683 120.570 -0.021 0.000 2.163 333 I HA -0.317 3.854 4.170 0.001 0.000 0.243 333 I C 2.399 178.064 176.117 -0.754 0.000 1.085 333 I CA 1.880 62.840 61.300 -0.566 0.000 1.347 333 I CB -0.228 37.729 38.000 -0.072 0.000 1.044 333 I HN 0.504 nan 8.210 nan 0.000 0.408 334 A N 0.440 122.940 122.820 -0.533 0.000 2.076 334 A HA -0.206 4.115 4.320 0.001 0.000 0.220 334 A C 2.403 179.773 177.584 -0.356 0.000 1.160 334 A CA 1.941 53.586 52.037 -0.652 0.000 0.653 334 A CB -0.708 17.659 19.000 -1.056 0.000 0.801 334 A HN 0.565 nan 8.150 nan 0.000 0.455 335 S N -1.206 114.340 115.700 -0.256 0.000 2.489 335 S HA -0.060 4.410 4.470 0.001 0.000 0.228 335 S C 1.485 176.151 174.600 0.111 0.000 0.995 335 S CA 0.778 58.959 58.200 -0.032 0.000 0.934 335 S CB -0.524 62.734 63.200 0.097 0.000 0.771 335 S HN 0.987 nan 8.310 nan 0.000 0.522 336 W N -0.129 121.219 121.300 0.081 0.000 2.520 336 W HA 0.628 5.289 4.660 0.001 0.000 0.272 336 W C 0.046 176.633 176.519 0.114 0.000 0.984 336 W CA -0.239 57.161 57.345 0.092 0.000 1.314 336 W CB -0.040 29.484 29.460 0.107 0.000 0.945 336 W HN 0.304 nan 8.180 nan 0.000 0.596 337 A N 2.887 125.611 122.820 -0.159 0.000 2.269 337 A HA 0.243 4.563 4.320 0.001 0.000 0.302 337 A C 1.011 178.650 177.584 0.091 0.000 1.266 337 A CA -0.070 51.965 52.037 -0.003 0.000 0.894 337 A CB 0.394 19.230 19.000 -0.274 0.000 1.147 337 A HN 0.144 nan 8.150 nan 0.000 0.537 338 D N 1.719 122.210 120.400 0.153 0.000 2.123 338 D HA -0.073 4.568 4.640 0.001 0.000 0.196 338 D C 0.318 176.667 176.300 0.082 0.000 0.992 338 D CA 1.509 55.579 54.000 0.116 0.000 0.833 338 D CB 0.127 40.992 40.800 0.108 0.000 0.954 338 D HN 0.501 nan 8.370 nan 0.000 0.455 339 L N 0.321 121.602 121.223 0.097 0.000 2.388 339 L HA 0.410 4.750 4.340 0.001 0.000 0.264 339 L C -0.277 176.694 176.870 0.168 0.000 0.998 339 L CA -0.913 53.929 54.840 0.004 0.000 0.817 339 L CB 2.724 44.679 42.059 -0.172 0.000 1.338 339 L HN -0.210 nan 8.230 nan 0.000 0.414 340 V N -1.148 118.806 119.914 0.067 0.000 3.158 340 V HA 0.737 4.858 4.120 0.001 0.000 0.311 340 V C -1.262 174.894 176.094 0.104 0.000 1.181 340 V CA -0.764 61.665 62.300 0.216 0.000 1.054 340 V CB 2.100 34.043 31.823 0.199 0.000 1.085 340 V HN 0.885 nan 8.190 nan 0.000 0.446 341 N N 0.523 119.365 118.700 0.236 0.000 2.328 341 N HA 0.880 5.621 4.740 0.001 0.000 0.299 341 N C -0.785 174.779 175.510 0.090 0.000 1.179 341 N CA -0.245 52.861 53.050 0.093 0.000 0.793 341 N CB 2.164 40.749 38.487 0.164 0.000 1.366 341 N HN 1.468 nan 8.380 nan 0.000 0.493 342 A N 0.239 123.054 122.820 -0.009 0.000 2.486 342 A HA 0.528 4.849 4.320 0.001 0.000 0.300 342 A C -1.288 176.276 177.584 -0.034 0.000 1.048 342 A CA -0.682 51.373 52.037 0.030 0.000 0.696 342 A CB 0.602 19.616 19.000 0.023 0.000 1.278 342 A HN 0.842 nan 8.150 nan 0.000 0.405 343 H N 0.058 119.187 119.070 0.099 0.000 2.615 343 H HA 0.330 4.886 4.556 0.001 0.000 0.363 343 H C 1.381 176.746 175.328 0.062 0.000 1.148 343 H CA 0.697 56.810 56.048 0.109 0.000 1.401 343 H CB 1.545 31.382 29.762 0.126 0.000 1.461 343 H HN 0.553 nan 8.280 nan 0.000 0.588 344 V N 0.538 120.578 119.914 0.211 0.000 3.660 344 V HA 0.021 4.142 4.120 0.001 0.000 0.276 344 V C 1.757 177.821 176.094 -0.051 0.000 1.317 344 V CA 0.353 62.657 62.300 0.007 0.000 1.097 344 V CB -0.165 31.586 31.823 -0.120 0.000 0.863 344 V HN 0.582 nan 8.190 nan 0.000 0.438 345 V N 2.447 122.406 119.914 0.075 0.000 2.380 345 V HA -0.110 4.010 4.120 0.001 0.000 0.251 345 V C 0.457 176.570 176.094 0.033 0.000 1.063 345 V CA 3.064 65.414 62.300 0.084 0.000 1.055 345 V CB -1.000 30.944 31.823 0.200 0.000 0.657 345 V HN 0.655 nan 8.190 nan 0.000 0.455 346 P HA 0.302 nan 4.420 nan 0.000 0.245 346 P C 0.550 177.852 177.300 0.003 0.000 1.212 346 P CA 1.179 64.293 63.100 0.023 0.000 0.774 346 P CB -0.286 31.435 31.700 0.036 0.000 0.999 347 G N -0.007 108.783 108.800 -0.017 0.000 2.610 347 G HA2 -0.160 3.800 3.960 0.001 0.000 0.304 347 G HA3 -0.160 3.800 3.960 0.001 0.000 0.304 347 G C 0.744 175.626 174.900 -0.029 0.000 1.309 347 G CA -0.051 45.035 45.100 -0.023 0.000 0.906 347 G HN 0.165 nan 8.290 nan 0.000 0.521 348 S N -0.401 115.286 115.700 -0.023 0.000 2.607 348 S HA 0.247 4.717 4.470 0.001 0.000 0.224 348 S C 2.414 176.962 174.600 -0.086 0.000 0.969 348 S CA 1.346 59.507 58.200 -0.066 0.000 0.927 348 S CB 0.071 63.284 63.200 0.022 0.000 0.772 348 S HN 2.147 nan 8.310 nan 0.000 0.533 349 G N 1.933 110.711 108.800 -0.037 0.000 2.475 349 G HA2 -0.170 3.791 3.960 0.001 0.000 0.220 349 G HA3 -0.170 3.791 3.960 0.001 0.000 0.220 349 G C 1.301 176.171 174.900 -0.051 0.000 1.125 349 G CA 1.169 46.249 45.100 -0.033 0.000 0.755 349 G HN 0.507 nan 8.290 nan 0.000 0.565 350 V N 0.607 120.493 119.914 -0.047 0.000 2.270 350 V HA -0.171 3.949 4.120 0.001 0.000 0.245 350 V C 3.011 179.045 176.094 -0.099 0.000 1.043 350 V CA 1.624 63.897 62.300 -0.044 0.000 1.014 350 V CB -0.645 31.186 31.823 0.014 0.000 0.645 350 V HN 0.266 nan 8.190 nan 0.000 0.447 351 V N -0.203 119.630 119.914 -0.134 0.000 2.343 351 V HA -0.260 3.861 4.120 0.001 0.000 0.247 351 V C 2.432 178.430 176.094 -0.160 0.000 1.051 351 V CA 1.913 64.123 62.300 -0.151 0.000 1.036 351 V CB -0.876 30.748 31.823 -0.331 0.000 0.654 351 V HN 0.504 nan 8.190 nan 0.000 0.451 352 K N 0.512 120.803 120.400 -0.182 0.000 2.063 352 K HA -0.139 4.181 4.320 0.001 0.000 0.208 352 K C 2.290 178.827 176.600 -0.106 0.000 1.048 352 K CA 1.624 57.856 56.287 -0.092 0.000 0.928 352 K CB -0.667 31.818 32.500 -0.025 0.000 0.713 352 K HN 0.572 nan 8.250 nan 0.000 0.442 353 G N 1.382 110.118 108.800 -0.107 0.000 2.404 353 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 353 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 353 G C 1.525 176.334 174.900 -0.150 0.000 1.174 353 G CA 0.436 45.472 45.100 -0.107 0.000 0.780 353 G HN 0.083 nan 8.290 nan 0.000 0.537 354 L N 0.029 121.128 121.223 -0.207 0.000 2.042 354 L HA -0.158 4.183 4.340 0.001 0.000 0.210 354 L C 2.988 179.632 176.870 -0.377 0.000 1.076 354 L CA 1.650 56.334 54.840 -0.261 0.000 0.749 354 L CB -0.477 41.383 42.059 -0.330 0.000 0.893 354 L HN 0.323 nan 8.230 nan 0.000 0.432 355 Q N 0.349 119.768 119.800 -0.636 0.000 2.135 355 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 355 Q C 1.994 177.673 176.000 -0.534 0.000 0.981 355 Q CA 1.696 56.863 55.803 -1.061 0.000 0.856 355 Q CB 0.048 28.452 28.738 -0.557 0.000 0.902 355 Q HN 0.523 nan 8.270 nan 0.000 0.425 356 E N -0.755 119.273 120.200 -0.286 0.000 2.110 356 E HA -0.173 4.177 4.350 0.001 0.000 0.193 356 E C 1.950 178.447 176.600 -0.173 0.000 0.988 356 E CA 1.454 57.746 56.400 -0.180 0.000 0.804 356 E CB 0.178 29.809 29.700 -0.115 0.000 0.745 356 E HN 0.225 nan 8.360 nan 0.000 0.458 357 V N 0.016 119.835 119.914 -0.160 0.000 2.379 357 V HA -0.062 4.059 4.120 0.001 0.000 0.243 357 V C 2.226 178.207 176.094 -0.188 0.000 1.035 357 V CA 1.801 64.008 62.300 -0.155 0.000 1.035 357 V CB -0.425 31.328 31.823 -0.118 0.000 0.673 357 V HN 0.372 nan 8.190 nan 0.000 0.457 358 G N -0.564 108.153 108.800 -0.138 0.000 2.430 358 G HA2 -0.123 3.838 3.960 0.001 0.000 0.216 358 G HA3 -0.123 3.838 3.960 0.001 0.000 0.216 358 G C 1.496 176.362 174.900 -0.057 0.000 1.146 358 G CA 0.408 45.513 45.100 0.008 0.000 0.793 358 G HN 0.322 nan 8.290 nan 0.000 0.537 359 L N 1.543 122.628 121.223 -0.230 0.000 2.017 359 L HA 0.084 4.425 4.340 0.001 0.000 0.208 359 L C 0.082 176.873 176.870 -0.133 0.000 1.073 359 L CA 1.610 56.396 54.840 -0.090 0.000 0.745 359 L CB -1.167 40.815 42.059 -0.127 0.000 0.894 359 L HN 0.086 nan 8.230 nan 0.000 0.432 360 P HA -0.139 nan 4.420 nan 0.000 0.219 360 P C 1.682 178.658 177.300 -0.540 0.000 1.146 360 P CA 1.304 64.232 63.100 -0.287 0.000 0.808 360 P CB 0.000 31.589 31.700 -0.186 0.000 0.779 361 L N -2.147 118.848 121.223 -0.380 0.000 2.611 361 L HA 0.108 4.448 4.340 0.001 0.000 0.229 361 L C 0.207 176.950 176.870 -0.211 0.000 1.137 361 L CA -0.048 54.603 54.840 -0.314 0.000 0.901 361 L CB -0.958 41.004 42.059 -0.163 0.000 1.098 361 L HN 0.176 nan 8.230 nan 0.000 0.456 362 H N -0.668 118.456 119.070 0.090 0.000 2.791 362 H HA -0.121 4.436 4.556 0.001 0.000 0.302 362 H C 0.259 175.709 175.328 0.202 0.000 1.198 362 H CA 0.259 56.388 56.048 0.134 0.000 1.145 362 H CB -1.382 28.425 29.762 0.074 0.000 1.385 362 H HN 0.303 nan 8.280 nan 0.000 0.409 363 R N 0.473 121.155 120.500 0.302 0.000 2.553 363 R HA 0.730 5.071 4.340 0.001 0.000 0.263 363 R C 1.210 177.672 176.300 0.271 0.000 1.066 363 R CA 0.028 56.310 56.100 0.302 0.000 1.135 363 R CB 1.040 31.564 30.300 0.373 0.000 1.148 363 R HN 0.322 nan 8.270 nan 0.000 0.558 364 G N -1.136 107.627 108.800 -0.062 0.000 2.630 364 G HA2 0.524 4.484 3.960 0.001 0.000 0.296 364 G HA3 0.524 4.484 3.960 0.001 0.000 0.296 364 G C -1.336 173.090 174.900 -0.790 0.000 1.285 364 G CA -0.324 44.444 45.100 -0.553 0.000 0.958 364 G HN 0.580 nan 8.290 nan 0.000 0.479 365 C N 0.376 119.033 119.300 -1.073 0.000 2.712 365 C HA 0.820 5.280 4.460 0.001 0.000 0.308 365 C C -0.731 173.894 174.990 -0.609 0.000 1.201 365 C CA -0.718 57.783 59.018 -0.862 0.000 1.554 365 C CB 0.312 27.347 27.740 -1.175 0.000 2.117 365 C HN 0.634 nan 8.230 nan 0.000 0.480 366 L N 5.202 126.141 121.223 -0.473 0.000 2.346 366 L HA 0.592 4.932 4.340 0.001 0.000 0.276 366 L C -0.527 176.163 176.870 -0.299 0.000 1.006 366 L CA -0.496 54.081 54.840 -0.437 0.000 0.817 366 L CB 1.400 43.182 42.059 -0.462 0.000 1.272 366 L HN 0.497 nan 8.230 nan 0.000 0.421 367 L N 3.951 124.994 121.223 -0.300 0.000 2.307 367 L HA 0.473 4.813 4.340 0.001 0.000 0.282 367 L C -0.202 176.691 176.870 0.038 0.000 1.051 367 L CA -0.623 54.148 54.840 -0.114 0.000 0.804 367 L CB 1.875 43.882 42.059 -0.087 0.000 1.197 367 L HN 0.497 nan 8.230 nan 0.000 0.431 368 I N 2.749 123.349 120.570 0.049 0.000 2.294 368 I HA 0.105 4.276 4.170 0.001 0.000 0.295 368 I C 0.974 177.232 176.117 0.235 0.000 1.098 368 I CA 0.206 61.567 61.300 0.102 0.000 1.277 368 I CB 1.223 39.199 38.000 -0.041 0.000 1.434 368 I HN 0.781 nan 8.210 nan 0.000 0.498 369 A N 5.562 128.518 122.820 0.227 0.000 2.014 369 A HA 0.248 4.568 4.320 0.001 0.000 0.210 369 A C 0.689 178.386 177.584 0.189 0.000 1.188 369 A CA 0.555 52.717 52.037 0.208 0.000 0.731 369 A CB 0.269 19.308 19.000 0.066 0.000 0.858 369 A HN 0.667 nan 8.150 nan 0.000 0.464 370 E N -1.305 118.980 120.200 0.142 0.000 2.408 370 E HA 0.649 4.999 4.350 0.001 0.000 0.275 370 E C -1.411 175.244 176.600 0.092 0.000 0.935 370 E CA -0.596 55.860 56.400 0.094 0.000 0.775 370 E CB 1.914 31.658 29.700 0.073 0.000 1.277 370 E HN 0.253 nan 8.360 nan 0.000 0.455 371 M N 0.734 120.369 119.600 0.059 0.000 2.591 371 M HA 0.233 4.713 4.480 0.001 0.000 0.306 371 M C 0.654 176.987 176.300 0.055 0.000 1.190 371 M CA -0.681 54.658 55.300 0.065 0.000 0.889 371 M CB 2.073 34.710 32.600 0.062 0.000 1.728 371 M HN 0.632 nan 8.290 nan 0.000 0.458 372 S N -0.889 114.848 115.700 0.062 0.000 2.562 372 S HA 0.046 4.516 4.470 0.001 0.000 0.221 372 S C 0.596 175.221 174.600 0.043 0.000 0.975 372 S CA -0.122 58.116 58.200 0.064 0.000 0.918 372 S CB -0.478 62.763 63.200 0.069 0.000 0.772 372 S HN 0.716 nan 8.310 nan 0.000 0.531 373 S N 1.512 117.229 115.700 0.029 0.000 2.610 373 S HA 0.439 4.910 4.470 0.001 0.000 0.273 373 S C -0.063 174.536 174.600 -0.001 0.000 1.274 373 S CA -0.688 57.520 58.200 0.014 0.000 1.023 373 S CB 0.615 63.822 63.200 0.011 0.000 0.962 373 S HN 0.224 nan 8.310 nan 0.000 0.523 374 T N 2.102 116.652 114.554 -0.006 0.000 2.867 374 T HA 0.464 4.815 4.350 0.001 0.000 0.297 374 T C 1.442 176.129 174.700 -0.023 0.000 0.989 374 T CA 0.787 62.877 62.100 -0.016 0.000 1.159 374 T CB 0.010 68.869 68.868 -0.015 0.000 0.928 374 T HN 1.520 nan 8.240 nan 0.000 0.538 375 G N 2.818 111.601 108.800 -0.030 0.000 2.159 375 G HA2 -0.290 3.671 3.960 0.001 0.000 0.256 375 G HA3 -0.290 3.671 3.960 0.001 0.000 0.256 375 G C 0.431 175.301 174.900 -0.051 0.000 0.977 375 G CA 0.204 45.282 45.100 -0.037 0.000 0.652 375 G HN 1.033 nan 8.290 nan 0.000 0.531 376 S N -0.550 115.119 115.700 -0.051 0.000 2.573 376 S HA 0.250 4.721 4.470 0.001 0.000 0.297 376 S C 1.580 176.110 174.600 -0.117 0.000 1.280 376 S CA 0.433 58.586 58.200 -0.077 0.000 1.061 376 S CB 0.230 63.396 63.200 -0.056 0.000 0.812 376 S HN 0.587 nan 8.310 nan 0.000 0.500 377 L N 3.829 124.939 121.223 -0.189 0.000 2.628 377 L HA 0.291 4.631 4.340 0.001 0.000 0.229 377 L C 1.349 177.959 176.870 -0.434 0.000 1.137 377 L CA -0.041 54.656 54.840 -0.238 0.000 0.909 377 L CB -0.290 41.641 42.059 -0.213 0.000 1.137 377 L HN 0.757 nan 8.230 nan 0.000 0.470 378 A N 1.174 123.715 122.820 -0.465 0.000 3.091 378 A HA 0.448 4.769 4.320 0.001 0.000 0.264 378 A C 0.479 177.991 177.584 -0.121 0.000 1.673 378 A CA -0.079 51.620 52.037 -0.564 0.000 1.362 378 A CB -0.829 17.988 19.000 -0.304 0.000 1.137 378 A HN 0.311 nan 8.150 nan 0.000 0.617 379 T N -3.255 111.265 114.554 -0.057 0.000 2.865 379 T HA 0.766 5.116 4.350 0.001 0.000 0.294 379 T C 0.800 175.544 174.700 0.074 0.000 1.119 379 T CA 0.156 62.267 62.100 0.019 0.000 1.007 379 T CB 1.215 70.075 68.868 -0.013 0.000 1.225 379 T HN 1.978 nan 8.240 nan 0.000 0.515 380 G N 1.679 110.510 108.800 0.053 0.000 2.622 380 G HA2 -0.346 3.614 3.960 0.001 0.000 0.307 380 G HA3 -0.346 3.614 3.960 0.001 0.000 0.307 380 G C 0.503 175.446 174.900 0.071 0.000 1.226 380 G CA 0.951 46.082 45.100 0.051 0.000 0.997 380 G HN 0.836 nan 8.290 nan 0.000 0.551 381 D N -0.613 119.831 120.400 0.073 0.000 2.218 381 D HA -0.018 4.622 4.640 0.001 0.000 0.204 381 D C 1.837 178.190 176.300 0.089 0.000 0.976 381 D CA 1.649 55.688 54.000 0.064 0.000 0.853 381 D CB -0.245 40.587 40.800 0.052 0.000 0.939 381 D HN 0.475 nan 8.370 nan 0.000 0.481 382 Y N 1.348 121.652 120.300 0.007 0.000 2.145 382 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 382 Y C 2.320 178.228 175.900 0.014 0.000 1.145 382 Y CA 1.892 60.001 58.100 0.015 0.000 1.148 382 Y CB -0.266 38.205 38.460 0.018 0.000 0.981 382 Y HN -0.097 nan 8.280 nan 0.000 0.507 383 T N 0.665 115.375 114.554 0.260 0.000 2.746 383 T HA -0.179 4.172 4.350 0.001 0.000 0.267 383 T C 1.827 176.532 174.700 0.009 0.000 1.039 383 T CA 1.737 63.918 62.100 0.134 0.000 1.142 383 T CB -0.246 68.670 68.868 0.081 0.000 0.866 383 T HN 0.343 nan 8.240 nan 0.000 0.444 384 R N 1.009 121.512 120.500 0.006 0.000 2.096 384 R HA 0.007 4.347 4.340 0.001 0.000 0.235 384 R C 2.831 179.116 176.300 -0.027 0.000 1.127 384 R CA 1.274 57.362 56.100 -0.020 0.000 0.968 384 R CB -0.504 29.794 30.300 -0.003 0.000 0.861 384 R HN 0.371 nan 8.270 nan 0.000 0.440 385 A N 1.360 124.153 122.820 -0.045 0.000 1.933 385 A HA -0.132 4.188 4.320 0.001 0.000 0.218 385 A C 2.393 179.938 177.584 -0.065 0.000 1.175 385 A CA 1.694 53.687 52.037 -0.073 0.000 0.628 385 A CB -0.610 18.301 19.000 -0.148 0.000 0.814 385 A HN 0.404 nan 8.150 nan 0.000 0.444 386 A N -0.528 122.248 122.820 -0.073 0.000 1.877 386 A HA -0.028 4.293 4.320 0.001 0.000 0.216 386 A C 2.240 179.891 177.584 0.112 0.000 1.186 386 A CA 1.877 53.922 52.037 0.013 0.000 0.620 386 A CB -0.980 18.062 19.000 0.070 0.000 0.822 386 A HN 0.409 nan 8.150 nan 0.000 0.443 387 V N 0.015 119.943 119.914 0.024 0.000 2.295 387 V HA -0.266 3.855 4.120 0.001 0.000 0.246 387 V C 2.650 178.793 176.094 0.081 0.000 1.049 387 V CA 2.333 64.646 62.300 0.022 0.000 1.024 387 V CB -0.841 30.891 31.823 -0.153 0.000 0.648 387 V HN 0.685 nan 8.190 nan 0.000 0.447 388 R N -0.332 120.198 120.500 0.050 0.000 2.083 388 R HA -0.209 4.131 4.340 0.001 0.000 0.237 388 R C 2.375 178.732 176.300 0.094 0.000 1.137 388 R CA 2.249 58.388 56.100 0.066 0.000 0.951 388 R CB -0.329 29.995 30.300 0.040 0.000 0.851 388 R HN 0.479 nan 8.270 nan 0.000 0.434 389 M N -0.000 119.654 119.600 0.091 0.000 2.108 389 M HA -0.170 4.311 4.480 0.001 0.000 0.261 389 M C 2.146 178.564 176.300 0.196 0.000 1.066 389 M CA 2.031 57.420 55.300 0.148 0.000 1.107 389 M CB -0.119 32.515 32.600 0.057 0.000 1.356 389 M HN 0.361 nan 8.290 nan 0.000 0.406 390 A N 0.266 123.127 122.820 0.068 0.000 1.865 390 A HA -0.235 4.085 4.320 0.001 0.000 0.217 390 A C 1.814 179.476 177.584 0.131 0.000 1.191 390 A CA 2.146 54.135 52.037 -0.079 0.000 0.623 390 A CB -0.948 17.740 19.000 -0.520 0.000 0.826 390 A HN 0.665 nan 8.150 nan 0.000 0.444 391 E N -0.297 120.014 120.200 0.186 0.000 2.118 391 E HA -0.220 4.131 4.350 0.001 0.000 0.195 391 E C 1.872 178.579 176.600 0.177 0.000 0.992 391 E CA 1.477 58.057 56.400 0.301 0.000 0.804 391 E CB -0.203 29.639 29.700 0.236 0.000 0.741 391 E HN 0.755 nan 8.360 nan 0.000 0.458 392 E N -0.385 119.880 120.200 0.109 0.000 2.418 392 E HA -0.093 4.258 4.350 0.001 0.000 0.197 392 E C 0.262 176.680 176.600 -0.304 0.000 1.026 392 E CA 0.601 56.958 56.400 -0.071 0.000 0.862 392 E CB 0.123 29.770 29.700 -0.089 0.000 0.799 392 E HN 0.370 nan 8.360 nan 0.000 0.518 393 H N -1.286 117.846 119.070 0.104 0.000 2.587 393 H HA 0.123 4.679 4.556 0.001 0.000 0.245 393 H C 0.927 176.351 175.328 0.161 0.000 1.238 393 H CA -0.096 56.024 56.048 0.120 0.000 0.963 393 H CB 0.546 30.375 29.762 0.112 0.000 1.904 393 H HN 0.033 nan 8.280 nan 0.000 0.584 394 S N -0.517 115.317 115.700 0.223 0.000 2.515 394 S HA -0.131 4.339 4.470 0.001 0.000 0.231 394 S C 1.291 176.031 174.600 0.234 0.000 0.987 394 S CA 0.670 59.011 58.200 0.236 0.000 0.936 394 S CB 0.117 63.415 63.200 0.163 0.000 0.766 394 S HN 0.386 nan 8.310 nan 0.000 0.528 395 E N 0.275 120.620 120.200 0.241 0.000 2.347 395 E HA 0.155 4.505 4.350 0.001 0.000 0.196 395 E C 1.135 178.029 176.600 0.490 0.000 1.008 395 E CA 0.537 57.110 56.400 0.289 0.000 0.852 395 E CB -0.245 29.564 29.700 0.183 0.000 0.783 395 E HN 0.684 nan 8.360 nan 0.000 0.505 396 F N -0.565 119.492 119.950 0.179 0.000 2.658 396 F HA 0.256 4.783 4.527 0.001 0.000 0.293 396 F C 0.059 175.786 175.800 -0.122 0.000 0.986 396 F CA -0.348 57.685 58.000 0.056 0.000 1.182 396 F CB 0.768 39.801 39.000 0.055 0.000 0.965 396 F HN -0.312 nan 8.300 nan 0.000 0.659 397 V N 3.446 123.293 119.914 -0.113 0.000 2.455 397 V HA 0.163 4.283 4.120 0.001 0.000 0.273 397 V C 1.118 177.104 176.094 -0.179 0.000 1.045 397 V CA 0.403 62.531 62.300 -0.286 0.000 0.976 397 V CB 0.880 32.592 31.823 -0.185 0.000 0.993 397 V HN 0.220 nan 8.190 nan 0.000 0.475 398 V N 1.977 121.687 119.914 -0.340 0.000 3.528 398 V HA 0.811 4.931 4.120 0.001 0.000 0.294 398 V C 0.665 176.679 176.094 -0.133 0.000 1.404 398 V CA 0.851 63.029 62.300 -0.203 0.000 1.065 398 V CB -0.115 31.504 31.823 -0.340 0.000 0.904 398 V HN 1.041 nan 8.190 nan 0.000 0.435 399 G N -0.134 108.400 108.800 -0.443 0.000 2.336 399 G HA2 0.475 4.435 3.960 0.001 0.000 0.286 399 G HA3 0.475 4.435 3.960 0.001 0.000 0.286 399 G C -1.869 172.376 174.900 -1.091 0.000 1.269 399 G CA -0.575 44.099 45.100 -0.710 0.000 0.873 399 G HN 0.144 nan 8.290 nan 0.000 0.494 400 F N -0.279 119.485 119.950 -0.311 0.000 2.588 400 F HA 0.676 5.203 4.527 0.001 0.000 0.314 400 F C -0.053 175.676 175.800 -0.120 0.000 1.069 400 F CA -1.081 56.792 58.000 -0.212 0.000 0.931 400 F CB 2.066 40.965 39.000 -0.169 0.000 1.260 400 F HN 0.176 nan 8.300 nan 0.000 0.465 401 I N 2.480 123.126 120.570 0.127 0.000 2.325 401 I HA 0.483 4.654 4.170 0.001 0.000 0.291 401 I C -0.005 176.217 176.117 0.175 0.000 1.019 401 I CA -0.160 61.216 61.300 0.127 0.000 1.302 401 I CB 0.395 38.457 38.000 0.104 0.000 1.401 401 I HN 0.692 nan 8.210 nan 0.000 0.485 402 S N 2.879 118.681 115.700 0.171 0.000 2.588 402 S HA 0.590 5.060 4.470 0.001 0.000 0.269 402 S C 0.373 175.040 174.600 0.111 0.000 1.157 402 S CA -0.287 57.998 58.200 0.141 0.000 0.824 402 S CB 1.429 64.719 63.200 0.151 0.000 1.126 402 S HN 0.655 nan 8.310 nan 0.000 0.464 403 G N 0.016 108.867 108.800 0.085 0.000 2.777 403 G HA2 0.470 4.431 3.960 0.001 0.000 0.211 403 G HA3 0.470 4.431 3.960 0.001 0.000 0.211 403 G C 0.141 175.053 174.900 0.021 0.000 1.149 403 G CA 0.315 45.459 45.100 0.073 0.000 0.785 403 G HN 0.870 nan 8.290 nan 0.000 0.536 404 S N -1.741 113.961 115.700 0.002 0.000 2.656 404 S HA 0.453 4.923 4.470 0.001 0.000 0.273 404 S C -0.716 173.784 174.600 -0.168 0.000 1.168 404 S CA -0.908 57.251 58.200 -0.068 0.000 0.817 404 S CB 1.903 65.073 63.200 -0.051 0.000 1.146 404 S HN 0.293 nan 8.310 nan 0.000 0.475 405 R N 1.284 121.598 120.500 -0.310 0.000 2.484 405 R HA 0.219 4.559 4.340 0.001 0.000 0.293 405 R C 0.661 176.748 176.300 -0.355 0.000 1.023 405 R CA 0.249 55.959 56.100 -0.649 0.000 1.037 405 R CB 0.040 30.074 30.300 -0.443 0.000 0.951 405 R HN 0.588 nan 8.270 nan 0.000 0.418 406 V N 0.080 119.820 119.914 -0.290 0.000 3.604 406 V HA 0.250 4.370 4.120 0.001 0.000 0.277 406 V C 0.297 176.296 176.094 -0.158 0.000 1.399 406 V CA 0.169 62.351 62.300 -0.197 0.000 1.034 406 V CB 0.879 32.511 31.823 -0.317 0.000 0.824 406 V HN 0.506 nan 8.190 nan 0.000 0.439 407 S N 0.119 115.836 115.700 0.028 0.000 2.513 407 S HA 0.648 5.118 4.470 0.001 0.000 0.299 407 S C 0.351 175.088 174.600 0.229 0.000 1.087 407 S CA -0.659 57.630 58.200 0.150 0.000 1.012 407 S CB 1.826 65.219 63.200 0.321 0.000 1.044 407 S HN 0.176 nan 8.310 nan 0.000 0.485 408 M N 2.561 122.264 119.600 0.172 0.000 2.502 408 M HA 0.193 4.674 4.480 0.001 0.000 0.243 408 M C 0.068 176.473 176.300 0.176 0.000 1.130 408 M CA 0.526 55.909 55.300 0.139 0.000 1.055 408 M CB -0.894 31.755 32.600 0.080 0.000 1.457 408 M HN 0.514 nan 8.290 nan 0.000 0.488 409 K N 2.351 122.905 120.400 0.257 0.000 2.349 409 K HA 0.118 4.439 4.320 0.001 0.000 0.289 409 K C -1.554 175.160 176.600 0.190 0.000 1.064 409 K CA -1.187 55.222 56.287 0.203 0.000 0.947 409 K CB 0.779 33.415 32.500 0.227 0.000 1.007 409 K HN -0.028 nan 8.250 nan 0.000 0.478 410 P HA -0.098 nan 4.420 nan 0.000 0.230 410 P C 0.049 177.381 177.300 0.053 0.000 1.158 410 P CA 0.905 64.071 63.100 0.110 0.000 0.769 410 P CB 0.398 32.143 31.700 0.076 0.000 0.807 411 E N -0.908 119.244 120.200 -0.080 0.000 2.347 411 E HA 0.000 4.350 4.350 0.001 0.000 0.196 411 E C 0.144 176.592 176.600 -0.253 0.000 1.008 411 E CA 0.573 56.849 56.400 -0.206 0.000 0.852 411 E CB -0.500 28.981 29.700 -0.364 0.000 0.783 411 E HN 0.276 nan 8.360 nan 0.000 0.505 412 F N 0.362 120.334 119.950 0.037 0.000 2.408 412 F HA 0.330 4.858 4.527 0.001 0.000 0.344 412 F C 0.340 176.090 175.800 -0.084 0.000 1.112 412 F CA -1.062 56.899 58.000 -0.065 0.000 1.096 412 F CB 0.614 39.612 39.000 -0.004 0.000 1.129 412 F HN -0.199 nan 8.300 nan 0.000 0.486 413 L N 4.104 125.347 121.223 0.033 0.000 2.375 413 L HA 0.325 4.666 4.340 0.001 0.000 0.271 413 L C -0.114 176.661 176.870 -0.158 0.000 1.107 413 L CA -0.372 54.461 54.840 -0.011 0.000 0.806 413 L CB 0.612 42.632 42.059 -0.064 0.000 1.146 413 L HN 0.485 nan 8.230 nan 0.000 0.447 414 H N 3.873 123.036 119.070 0.156 0.000 2.539 414 H HA 0.435 4.991 4.556 0.001 0.000 0.332 414 H C -1.077 174.301 175.328 0.083 0.000 1.031 414 H CA -0.717 55.424 56.048 0.154 0.000 1.206 414 H CB 1.872 31.727 29.762 0.156 0.000 1.446 414 H HN 0.216 nan 8.280 nan 0.000 0.496 415 L N 2.661 123.969 121.223 0.142 0.000 2.322 415 L HA 0.307 4.648 4.340 0.001 0.000 0.281 415 L C 0.460 177.400 176.870 0.117 0.000 1.014 415 L CA -0.273 54.623 54.840 0.094 0.000 0.815 415 L CB 1.921 43.997 42.059 0.029 0.000 1.247 415 L HN 0.530 nan 8.230 nan 0.000 0.421 416 T N 3.990 118.605 114.554 0.102 0.000 2.791 416 T HA 0.493 4.844 4.350 0.001 0.000 0.288 416 T C -2.555 172.192 174.700 0.078 0.000 0.999 416 T CA -1.254 60.900 62.100 0.090 0.000 0.952 416 T CB 1.610 70.520 68.868 0.070 0.000 0.938 416 T HN 0.220 nan 8.240 nan 0.000 0.444 417 P HA 0.338 nan 4.420 nan 0.000 0.272 417 P C 0.948 178.284 177.300 0.059 0.000 1.240 417 P CA 0.287 63.427 63.100 0.067 0.000 0.791 417 P CB 0.354 32.098 31.700 0.073 0.000 0.978 418 G N -0.570 108.256 108.800 0.043 0.000 2.198 418 G HA2 -0.188 3.773 3.960 0.001 0.000 0.260 418 G HA3 -0.188 3.773 3.960 0.001 0.000 0.260 418 G C -0.025 174.909 174.900 0.057 0.000 1.025 418 G CA -0.154 44.974 45.100 0.046 0.000 0.769 418 G HN 0.472 nan 8.290 nan 0.000 0.507 419 V N 0.644 120.588 119.914 0.049 0.000 2.583 419 V HA 0.585 4.705 4.120 0.001 0.000 0.287 419 V C 0.369 176.541 176.094 0.130 0.000 1.051 419 V CA -0.015 62.337 62.300 0.087 0.000 1.010 419 V CB 1.601 33.482 31.823 0.096 0.000 0.988 419 V HN 0.469 nan 8.190 nan 0.000 0.478 420 Q N 2.618 122.537 119.800 0.197 0.000 2.418 420 Q HA 0.669 5.009 4.340 0.001 0.000 0.282 420 Q C -0.991 175.143 176.000 0.224 0.000 1.044 420 Q CA -0.836 55.131 55.803 0.273 0.000 0.813 420 Q CB 2.713 31.547 28.738 0.160 0.000 1.428 420 Q HN 0.519 nan 8.270 nan 0.000 0.402 433 N N 1.291 120.058 118.700 0.111 0.000 2.251 433 N HA 0.156 4.896 4.740 0.001 0.000 0.217 433 N C -0.001 175.540 175.510 0.052 0.000 1.124 433 N CA 0.743 53.829 53.050 0.061 0.000 0.843 433 N CB 0.445 39.004 38.487 0.120 0.000 1.024 433 N HN 0.331 nan 8.380 nan 0.000 0.501 434 S N 0.066 115.783 115.700 0.029 0.000 2.580 434 S HA 0.303 4.774 4.470 0.001 0.000 0.274 434 S C -1.542 173.076 174.600 0.029 0.000 1.329 434 S CA -0.930 57.292 58.200 0.037 0.000 1.036 434 S CB 1.915 65.127 63.200 0.019 0.000 0.919 434 S HN -0.144 nan 8.310 nan 0.000 0.515 435 P HA -0.176 nan 4.420 nan 0.000 0.216 435 P C 1.643 178.964 177.300 0.036 0.000 1.154 435 P CA 1.316 64.460 63.100 0.072 0.000 0.865 435 P CB 0.047 31.806 31.700 0.099 0.000 0.789 436 Q N -0.329 119.480 119.800 0.016 0.000 2.079 436 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 436 Q C 2.140 178.124 176.000 -0.025 0.000 0.974 436 Q CA 1.595 57.398 55.803 -0.001 0.000 0.840 436 Q CB -0.760 27.974 28.738 -0.005 0.000 0.898 436 Q HN 0.137 nan 8.270 nan 0.000 0.430 437 E N -0.718 119.454 120.200 -0.047 0.000 2.028 437 E HA -0.109 4.241 4.350 0.001 0.000 0.191 437 E C 2.061 178.581 176.600 -0.133 0.000 0.988 437 E CA 1.311 57.650 56.400 -0.101 0.000 0.799 437 E CB -0.297 29.311 29.700 -0.153 0.000 0.755 437 E HN 0.254 nan 8.360 nan 0.000 0.447 438 V N 1.676 121.518 119.914 -0.120 0.000 2.261 438 V HA -0.242 3.879 4.120 0.001 0.000 0.246 438 V C 2.331 178.402 176.094 -0.039 0.000 1.047 438 V CA 1.399 63.638 62.300 -0.102 0.000 1.015 438 V CB -0.285 31.511 31.823 -0.046 0.000 0.642 438 V HN 0.206 nan 8.190 nan 0.000 0.446 439 I N 0.358 120.932 120.570 0.005 0.000 2.628 439 I HA 0.073 4.243 4.170 0.001 0.000 0.255 439 I C 2.563 178.688 176.117 0.014 0.000 1.119 439 I CA 1.665 62.992 61.300 0.046 0.000 1.448 439 I CB -1.853 36.208 38.000 0.101 0.000 1.133 439 I HN 0.353 nan 8.210 nan 0.000 0.438 440 G N 0.911 109.706 108.800 -0.008 0.000 2.403 440 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 440 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 440 G C 1.802 176.676 174.900 -0.044 0.000 1.154 440 G CA 0.488 45.570 45.100 -0.031 0.000 0.784 440 G HN 0.185 nan 8.290 nan 0.000 0.538 441 K N -0.220 120.151 120.400 -0.049 0.000 2.306 441 K HA 0.202 4.522 4.320 0.001 0.000 0.200 441 K C 2.287 178.853 176.600 -0.058 0.000 1.083 441 K CA 0.026 56.282 56.287 -0.051 0.000 0.959 441 K CB 0.107 32.578 32.500 -0.048 0.000 0.994 441 K HN 0.136 nan 8.250 nan 0.000 0.492 442 R N 0.323 120.777 120.500 -0.077 0.000 2.310 442 R HA 0.088 4.429 4.340 0.001 0.000 0.202 442 R C 0.613 176.862 176.300 -0.085 0.000 0.933 442 R CA 0.653 56.702 56.100 -0.085 0.000 1.054 442 R CB 0.304 30.529 30.300 -0.126 0.000 0.985 442 R HN 0.371 nan 8.270 nan 0.000 0.489 443 G N 1.305 110.068 108.800 -0.062 0.000 2.143 443 G HA2 -0.298 3.662 3.960 0.001 0.000 0.248 443 G HA3 -0.298 3.662 3.960 0.001 0.000 0.248 443 G C 0.155 175.026 174.900 -0.050 0.000 0.991 443 G CA 0.534 45.600 45.100 -0.057 0.000 0.689 443 G HN 0.363 nan 8.290 nan 0.000 0.522 444 S N -0.814 114.879 115.700 -0.013 0.000 2.614 444 S HA 0.494 4.965 4.470 0.001 0.000 0.265 444 S C 1.182 175.881 174.600 0.166 0.000 1.303 444 S CA 0.349 58.595 58.200 0.077 0.000 1.000 444 S CB 0.737 63.981 63.200 0.075 0.000 0.935 444 S HN 0.220 nan 8.310 nan 0.000 0.551 445 D N 1.068 121.607 120.400 0.232 0.000 2.431 445 D HA 0.293 4.934 4.640 0.001 0.000 0.235 445 D C -0.007 176.393 176.300 0.168 0.000 0.980 445 D CA 0.808 54.973 54.000 0.274 0.000 0.912 445 D CB 0.264 41.228 40.800 0.272 0.000 1.056 445 D HN 0.426 nan 8.370 nan 0.000 0.494 446 I N 1.898 122.531 120.570 0.105 0.000 2.533 446 I HA 0.271 4.442 4.170 0.001 0.000 0.290 446 I C -0.392 175.772 176.117 0.077 0.000 1.056 446 I CA -1.026 60.307 61.300 0.055 0.000 1.057 446 I CB 2.658 40.655 38.000 -0.004 0.000 1.240 446 I HN -0.163 nan 8.210 nan 0.000 0.423 447 I N 4.408 125.027 120.570 0.081 0.000 2.396 447 I HA 0.554 4.724 4.170 0.001 0.000 0.292 447 I C -0.694 175.449 176.117 0.043 0.000 0.999 447 I CA -0.346 60.999 61.300 0.075 0.000 1.310 447 I CB 1.117 39.180 38.000 0.106 0.000 1.404 447 I HN 0.375 nan 8.210 nan 0.000 0.496 448 I N 6.589 127.179 120.570 0.034 0.000 2.321 448 I HA 0.450 4.620 4.170 0.001 0.000 0.291 448 I C -0.562 175.525 176.117 -0.049 0.000 0.998 448 I CA -0.762 60.541 61.300 0.006 0.000 1.227 448 I CB 1.691 39.716 38.000 0.042 0.000 1.368 448 I HN 0.393 nan 8.210 nan 0.000 0.466 449 V N 5.451 125.291 119.914 -0.123 0.000 2.638 449 V HA 0.620 4.741 4.120 0.001 0.000 0.306 449 V C 0.478 176.447 176.094 -0.208 0.000 1.052 449 V CA -0.275 61.882 62.300 -0.238 0.000 0.885 449 V CB 1.549 33.059 31.823 -0.522 0.000 0.999 449 V HN 0.954 nan 8.190 nan 0.000 0.424 450 G N 2.744 111.442 108.800 -0.169 0.000 2.487 450 G HA2 0.103 4.064 3.960 0.001 0.000 0.212 450 G HA3 0.103 4.064 3.960 0.001 0.000 0.212 450 G C 1.070 175.901 174.900 -0.115 0.000 1.988 450 G CA 0.353 45.382 45.100 -0.119 0.000 0.724 450 G HN 0.579 nan 8.290 nan 0.000 0.755 451 R N 0.190 120.648 120.500 -0.071 0.000 2.103 451 R HA -0.061 4.279 4.340 0.001 0.000 0.242 451 R C 2.493 178.775 176.300 -0.031 0.000 1.142 451 R CA 2.110 58.187 56.100 -0.038 0.000 0.960 451 R CB -0.814 29.479 30.300 -0.012 0.000 0.858 451 R HN 0.377 nan 8.270 nan 0.000 0.439 452 G N 0.078 108.849 108.800 -0.048 0.000 2.462 452 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 452 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 452 G C 1.315 176.237 174.900 0.038 0.000 1.121 452 G CA 1.049 46.173 45.100 0.040 0.000 0.758 452 G HN 0.353 nan 8.290 nan 0.000 0.559 453 I N -0.116 120.388 120.570 -0.111 0.000 2.899 453 I HA 0.108 4.278 4.170 0.001 0.000 0.257 453 I C 2.267 178.361 176.117 -0.038 0.000 1.115 453 I CA -0.161 61.104 61.300 -0.059 0.000 1.451 453 I CB 0.012 37.930 38.000 -0.135 0.000 1.251 453 I HN -0.052 nan 8.210 nan 0.000 0.456 454 I N 0.763 121.297 120.570 -0.060 0.000 2.264 454 I HA -0.223 3.947 4.170 0.001 0.000 0.248 454 I C 1.999 178.102 176.117 -0.023 0.000 1.111 454 I CA 1.703 62.976 61.300 -0.045 0.000 1.382 454 I CB -1.008 36.962 38.000 -0.050 0.000 1.060 454 I HN 0.133 nan 8.210 nan 0.000 0.418 455 S N 0.280 115.973 115.700 -0.012 0.000 2.577 455 S HA 0.357 4.827 4.470 0.001 0.000 0.219 455 S C 0.933 175.539 174.600 0.010 0.000 0.962 455 S CA -0.261 57.938 58.200 -0.001 0.000 0.921 455 S CB 0.037 63.238 63.200 0.002 0.000 0.789 455 S HN 0.383 nan 8.310 nan 0.000 0.497 456 A N 1.246 124.076 122.820 0.017 0.000 2.445 456 A HA 0.673 4.994 4.320 0.001 0.000 0.242 456 A C 1.556 179.150 177.584 0.017 0.000 1.075 456 A CA 0.234 52.288 52.037 0.029 0.000 0.777 456 A CB 0.006 19.034 19.000 0.047 0.000 1.013 456 A HN 0.369 nan 8.150 nan 0.000 0.493 457 A N 0.796 123.627 122.820 0.018 0.000 1.940 457 A HA -0.036 4.285 4.320 0.001 0.000 0.219 457 A C 0.938 178.528 177.584 0.009 0.000 1.176 457 A CA 1.936 53.980 52.037 0.011 0.000 0.631 457 A CB -0.124 18.883 19.000 0.011 0.000 0.814 457 A HN 0.787 nan 8.150 nan 0.000 0.446 458 D N -1.632 118.776 120.400 0.013 0.000 2.440 458 D HA 0.346 4.986 4.640 0.001 0.000 0.252 458 D C 0.811 177.119 176.300 0.013 0.000 1.180 458 D CA -0.435 53.570 54.000 0.009 0.000 0.894 458 D CB 0.697 41.502 40.800 0.009 0.000 1.111 458 D HN 0.210 nan 8.370 nan 0.000 0.544 459 R N 1.952 122.455 120.500 0.004 0.000 2.092 459 R HA -0.096 4.244 4.340 0.001 0.000 0.231 459 R C 1.801 178.102 176.300 0.001 0.000 1.119 459 R CA 0.663 56.763 56.100 0.001 0.000 0.970 459 R CB 0.089 30.379 30.300 -0.017 0.000 0.864 459 R HN 0.321 nan 8.270 nan 0.000 0.440 460 L N 1.567 122.786 121.223 -0.007 0.000 2.056 460 L HA -0.108 4.233 4.340 0.001 0.000 0.207 460 L C 1.971 178.844 176.870 0.005 0.000 1.078 460 L CA 1.816 56.648 54.840 -0.012 0.000 0.749 460 L CB -0.351 41.695 42.059 -0.022 0.000 0.901 460 L HN 0.045 nan 8.230 nan 0.000 0.433 461 E N 0.172 120.379 120.200 0.012 0.000 2.058 461 E HA -0.227 4.124 4.350 0.001 0.000 0.194 461 E C 2.195 178.820 176.600 0.042 0.000 0.997 461 E CA 1.426 57.837 56.400 0.019 0.000 0.801 461 E CB -0.608 29.100 29.700 0.014 0.000 0.746 461 E HN 0.602 nan 8.360 nan 0.000 0.450 462 A N 1.760 124.618 122.820 0.064 0.000 1.908 462 A HA -0.152 4.168 4.320 0.001 0.000 0.218 462 A C 2.469 180.178 177.584 0.207 0.000 1.181 462 A CA 2.394 54.513 52.037 0.137 0.000 0.627 462 A CB -0.691 18.398 19.000 0.148 0.000 0.818 462 A HN 0.288 nan 8.150 nan 0.000 0.445 463 A N -0.644 122.244 122.820 0.114 0.000 1.902 463 A HA -0.154 4.166 4.320 0.001 0.000 0.217 463 A C 1.963 179.609 177.584 0.103 0.000 1.181 463 A CA 1.705 53.798 52.037 0.093 0.000 0.623 463 A CB -0.439 18.563 19.000 0.003 0.000 0.818 463 A HN 0.470 nan 8.150 nan 0.000 0.443 464 E N -0.714 119.522 120.200 0.060 0.000 2.106 464 E HA -0.192 4.158 4.350 0.001 0.000 0.192 464 E C 1.989 178.624 176.600 0.058 0.000 0.984 464 E CA 1.198 57.623 56.400 0.043 0.000 0.806 464 E CB -0.415 29.294 29.700 0.016 0.000 0.750 464 E HN 0.758 nan 8.360 nan 0.000 0.458 465 M N -0.443 119.191 119.600 0.056 0.000 2.086 465 M HA -0.227 4.254 4.480 0.001 0.000 0.261 465 M C 1.952 178.241 176.300 -0.019 0.000 1.067 465 M CA 1.620 56.917 55.300 -0.005 0.000 1.116 465 M CB -0.192 32.373 32.600 -0.060 0.000 1.348 465 M HN 0.055 nan 8.290 nan 0.000 0.407 466 Y N -0.246 120.071 120.300 0.029 0.000 2.200 466 Y HA -0.196 4.354 4.550 0.001 0.000 0.290 466 Y C 2.686 178.625 175.900 0.065 0.000 1.137 466 Y CA 1.941 60.066 58.100 0.041 0.000 1.163 466 Y CB -0.452 38.024 38.460 0.027 0.000 0.988 466 Y HN 0.276 nan 8.280 nan 0.000 0.518 467 R N 0.889 121.515 120.500 0.210 0.000 2.083 467 R HA -0.213 4.128 4.340 0.001 0.000 0.237 467 R C 2.008 178.425 176.300 0.194 0.000 1.137 467 R CA 1.998 58.197 56.100 0.164 0.000 0.951 467 R CB -0.145 30.201 30.300 0.078 0.000 0.851 467 R HN 0.273 nan 8.270 nan 0.000 0.434 468 K N -0.135 120.350 120.400 0.142 0.000 2.026 468 K HA -0.107 4.213 4.320 0.001 0.000 0.208 468 K C 2.158 178.868 176.600 0.183 0.000 1.048 468 K CA 1.475 57.858 56.287 0.160 0.000 0.929 468 K CB -0.211 32.343 32.500 0.089 0.000 0.713 468 K HN 0.239 nan 8.250 nan 0.000 0.439 469 A N 1.557 124.444 122.820 0.113 0.000 1.883 469 A HA -0.177 4.144 4.320 0.001 0.000 0.217 469 A C 2.389 180.059 177.584 0.143 0.000 1.186 469 A CA 2.084 54.172 52.037 0.084 0.000 0.624 469 A CB -0.831 18.165 19.000 -0.006 0.000 0.822 469 A HN 0.359 nan 8.150 nan 0.000 0.444 470 A N -1.818 121.123 122.820 0.201 0.000 1.930 470 A HA -0.146 4.174 4.320 0.001 0.000 0.217 470 A C 2.122 179.891 177.584 0.309 0.000 1.175 470 A CA 1.247 53.423 52.037 0.232 0.000 0.627 470 A CB -0.793 18.353 19.000 0.244 0.000 0.815 470 A HN 0.844 nan 8.150 nan 0.000 0.443 471 W N 0.900 122.302 121.300 0.170 0.000 2.381 471 W HA -0.109 4.551 4.660 0.001 0.000 0.301 471 W C 1.659 178.319 176.519 0.235 0.000 1.205 471 W CA 1.683 59.174 57.345 0.244 0.000 1.285 471 W CB 0.000 29.575 29.460 0.191 0.000 1.133 471 W HN 0.382 nan 8.180 nan 0.000 0.521 472 E N 0.519 120.862 120.200 0.239 0.000 2.110 472 E HA -0.164 4.187 4.350 0.001 0.000 0.193 472 E C 2.273 178.867 176.600 -0.009 0.000 0.988 472 E CA 1.389 57.839 56.400 0.082 0.000 0.804 472 E CB -0.877 28.883 29.700 0.099 0.000 0.745 472 E HN 0.278 nan 8.360 nan 0.000 0.458 473 A N 1.053 123.896 122.820 0.038 0.000 1.883 473 A HA -0.240 4.080 4.320 0.001 0.000 0.217 473 A C 2.190 179.754 177.584 -0.034 0.000 1.186 473 A CA 1.753 53.796 52.037 0.010 0.000 0.624 473 A CB -0.975 18.056 19.000 0.052 0.000 0.822 473 A HN 0.389 nan 8.150 nan 0.000 0.444 474 Y N 0.689 120.889 120.300 -0.167 0.000 2.097 474 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 474 Y C 1.890 177.553 175.900 -0.394 0.000 1.152 474 Y CA 1.962 59.878 58.100 -0.307 0.000 1.136 474 Y CB -0.571 37.633 38.460 -0.426 0.000 0.975 474 Y HN 0.197 nan 8.280 nan 0.000 0.498 475 L N 0.406 121.145 121.223 -0.806 0.000 2.131 475 L HA -0.223 4.117 4.340 0.001 0.000 0.210 475 L C 2.788 179.390 176.870 -0.446 0.000 1.092 475 L CA 1.613 55.996 54.840 -0.763 0.000 0.759 475 L CB -1.000 40.797 42.059 -0.437 0.000 0.903 475 L HN 0.452 nan 8.230 nan 0.000 0.435 476 S N 0.802 116.329 115.700 -0.288 0.000 2.440 476 S HA -0.235 4.236 4.470 0.001 0.000 0.238 476 S C 1.936 176.422 174.600 -0.190 0.000 1.010 476 S CA 1.247 59.337 58.200 -0.184 0.000 0.972 476 S CB -0.429 62.703 63.200 -0.112 0.000 0.774 476 S HN 0.648 nan 8.310 nan 0.000 0.501 477 R N 0.246 120.596 120.500 -0.251 0.000 2.362 477 R HA 0.394 4.734 4.340 0.001 0.000 0.227 477 R C 0.478 176.641 176.300 -0.228 0.000 0.905 477 R CA -0.264 55.716 56.100 -0.200 0.000 1.067 477 R CB -0.305 29.899 30.300 -0.161 0.000 1.078 477 R HN 0.362 nan 8.270 nan 0.000 0.516 478 L N 0.000 121.035 121.223 -0.313 0.000 2.949 478 L HA 0.000 4.340 4.340 0.001 0.000 0.249 478 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 478 L CB 0.000 41.831 42.059 -0.379 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502