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 2qcn_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.296 176.300 -0.006 0.000 1.140 223 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 223 M CB 0.000 32.600 32.600 0.001 0.000 1.302 224 E N 1.463 121.652 120.200 -0.018 0.000 2.376 224 E HA 0.625 4.986 4.350 0.017 0.000 0.266 224 E C -0.557 176.026 176.600 -0.028 0.000 1.009 224 E CA 0.220 56.609 56.400 -0.020 0.000 0.902 224 E CB 0.467 30.140 29.700 -0.045 0.000 0.972 224 E HN 0.745 nan 8.360 nan 0.000 0.439 225 L N 3.487 124.709 121.223 -0.002 0.000 2.344 225 L HA 0.385 4.735 4.340 0.017 0.000 0.272 225 L C 0.415 177.288 176.870 0.005 0.000 1.035 225 L CA -1.064 53.779 54.840 0.006 0.000 0.807 225 L CB 1.653 43.735 42.059 0.038 0.000 1.237 225 L HN 0.660 nan 8.230 nan 0.000 0.442 226 S N 0.321 116.028 115.700 0.011 0.000 2.580 226 S HA 0.121 4.601 4.470 0.017 0.000 0.266 226 S C 1.023 175.703 174.600 0.134 0.000 1.354 226 S CA -0.222 58.008 58.200 0.050 0.000 1.008 226 S CB 0.192 63.451 63.200 0.098 0.000 0.898 226 S HN 0.473 nan 8.310 nan 0.000 0.555 227 F N 1.050 121.134 119.950 0.223 0.000 2.126 227 F HA -0.018 4.518 4.527 0.016 0.000 0.299 227 F C 2.806 178.672 175.800 0.111 0.000 1.096 227 F CA 0.923 58.984 58.000 0.102 0.000 1.255 227 F CB -0.957 38.058 39.000 0.025 0.000 0.997 227 F HN 0.811 nan 8.300 nan 0.000 0.479 228 G N -0.289 108.703 108.800 0.320 0.000 2.442 228 G HA2 -0.217 3.753 3.960 0.017 0.000 0.219 228 G HA3 -0.217 3.753 3.960 0.017 0.000 0.219 228 G C 1.788 176.777 174.900 0.147 0.000 1.141 228 G CA 0.833 46.058 45.100 0.209 0.000 0.763 228 G HN 0.448 nan 8.290 nan 0.000 0.554 229 A N 0.582 123.482 122.820 0.134 0.000 1.897 229 A HA 0.116 4.446 4.320 0.017 0.000 0.215 229 A C 2.412 180.052 177.584 0.093 0.000 1.181 229 A CA 1.333 53.426 52.037 0.093 0.000 0.620 229 A CB -0.316 18.726 19.000 0.070 0.000 0.821 229 A HN 0.325 nan 8.150 nan 0.000 0.443 230 R N -0.354 120.220 120.500 0.124 0.000 2.120 230 R HA -0.082 4.268 4.340 0.017 0.000 0.234 230 R C 2.294 178.654 176.300 0.100 0.000 1.123 230 R CA 1.082 57.254 56.100 0.118 0.000 0.975 230 R CB -0.421 29.985 30.300 0.177 0.000 0.866 230 R HN 0.501 nan 8.270 nan 0.000 0.446 231 A N 0.991 123.878 122.820 0.112 0.000 2.070 231 A HA -0.163 4.167 4.320 0.017 0.000 0.220 231 A C 1.442 179.061 177.584 0.059 0.000 1.159 231 A CA 1.281 53.369 52.037 0.084 0.000 0.656 231 A CB -0.119 18.935 19.000 0.090 0.000 0.800 231 A HN 0.334 nan 8.150 nan 0.000 0.453 232 E N -0.787 119.447 120.200 0.057 0.000 2.481 232 E HA 0.233 4.593 4.350 0.017 0.000 0.198 232 E C -0.487 176.130 176.600 0.028 0.000 1.027 232 E CA -0.464 55.959 56.400 0.039 0.000 0.900 232 E CB 0.135 29.859 29.700 0.040 0.000 0.993 232 E HN 0.533 nan 8.360 nan 0.000 0.482 233 L N 2.008 123.248 121.223 0.029 0.000 2.490 233 L HA -0.002 4.348 4.340 0.017 0.000 0.274 233 L C -1.415 175.456 176.870 0.002 0.000 1.201 233 L CA -1.085 53.764 54.840 0.015 0.000 0.869 233 L CB 0.231 42.297 42.059 0.011 0.000 1.123 233 L HN -0.134 nan 8.230 nan 0.000 0.484 234 P HA -0.175 nan 4.420 nan 0.000 0.216 234 P C 0.821 178.110 177.300 -0.018 0.000 1.154 234 P CA 1.580 64.674 63.100 -0.010 0.000 0.865 234 P CB 0.128 31.822 31.700 -0.011 0.000 0.789 235 R N -1.532 118.951 120.500 -0.028 0.000 2.334 235 R HA 0.179 4.529 4.340 0.017 0.000 0.220 235 R C 0.598 176.876 176.300 -0.037 0.000 0.917 235 R CA -0.495 55.581 56.100 -0.040 0.000 1.073 235 R CB -0.524 29.738 30.300 -0.065 0.000 1.056 235 R HN 0.218 nan 8.270 nan 0.000 0.506 236 I N 1.491 122.050 120.570 -0.018 0.000 2.692 236 I HA -0.106 4.074 4.170 0.017 0.000 0.284 236 I C 0.588 176.729 176.117 0.041 0.000 1.159 236 I CA -0.006 61.301 61.300 0.011 0.000 1.423 236 I CB 0.230 38.245 38.000 0.024 0.000 1.380 236 I HN 0.102 nan 8.210 nan 0.000 0.580 237 H N 8.886 127.947 119.070 -0.015 0.000 2.610 237 H HA 0.216 4.782 4.556 0.017 0.000 0.336 237 H C -1.950 173.384 175.328 0.010 0.000 1.087 237 H CA -1.703 54.348 56.048 0.006 0.000 1.405 237 H CB 1.438 31.202 29.762 0.004 0.000 1.460 237 H HN 0.447 nan 8.280 nan 0.000 0.538 238 P HA -0.192 nan 4.420 nan 0.000 0.216 238 P C 1.641 179.027 177.300 0.143 0.000 1.150 238 P CA 0.889 63.998 63.100 0.014 0.000 0.843 238 P CB 0.339 31.996 31.700 -0.071 0.000 0.787 239 V N -0.154 119.970 119.914 0.350 0.000 2.379 239 V HA -0.196 3.934 4.120 0.017 0.000 0.245 239 V C 2.474 178.626 176.094 0.096 0.000 1.044 239 V CA 2.090 64.512 62.300 0.203 0.000 1.036 239 V CB -1.662 30.260 31.823 0.165 0.000 0.664 239 V HN 0.101 nan 8.190 nan 0.000 0.453 240 A N -0.666 122.217 122.820 0.104 0.000 1.898 240 A HA -0.219 4.112 4.320 0.017 0.000 0.216 240 A C 2.556 180.164 177.584 0.041 0.000 1.181 240 A CA 2.131 54.187 52.037 0.031 0.000 0.620 240 A CB -0.747 18.271 19.000 0.031 0.000 0.819 240 A HN 0.471 nan 8.150 nan 0.000 0.442 241 S N -0.447 115.292 115.700 0.064 0.000 2.368 241 S HA -0.212 4.268 4.470 0.017 0.000 0.225 241 S C 2.143 176.767 174.600 0.040 0.000 1.030 241 S CA 1.927 60.157 58.200 0.051 0.000 0.999 241 S CB -0.328 62.898 63.200 0.044 0.000 0.844 241 S HN 0.616 nan 8.310 nan 0.000 0.459 242 K N 0.112 120.536 120.400 0.040 0.000 2.057 242 K HA -0.124 4.207 4.320 0.017 0.000 0.207 242 K C 2.205 178.817 176.600 0.019 0.000 1.049 242 K CA 1.570 57.875 56.287 0.030 0.000 0.931 242 K CB -0.373 32.147 32.500 0.033 0.000 0.714 242 K HN 0.405 nan 8.250 nan 0.000 0.440 243 L N 1.568 122.796 121.223 0.008 0.000 2.017 243 L HA -0.123 4.227 4.340 0.017 0.000 0.208 243 L C 2.007 178.845 176.870 -0.053 0.000 1.073 243 L CA 1.489 56.317 54.840 -0.021 0.000 0.745 243 L CB -0.408 41.624 42.059 -0.044 0.000 0.894 243 L HN 0.208 nan 8.230 nan 0.000 0.432 244 L N -0.752 120.447 121.223 -0.039 0.000 2.079 244 L HA -0.213 4.137 4.340 0.017 0.000 0.210 244 L C 2.824 179.721 176.870 0.045 0.000 1.081 244 L CA 1.365 56.189 54.840 -0.026 0.000 0.752 244 L CB -0.520 41.574 42.059 0.058 0.000 0.896 244 L HN 0.255 nan 8.230 nan 0.000 0.433 245 R N 0.071 120.602 120.500 0.051 0.000 2.073 245 R HA -0.177 4.174 4.340 0.017 0.000 0.234 245 R C 2.282 178.613 176.300 0.051 0.000 1.134 245 R CA 1.762 57.901 56.100 0.065 0.000 0.952 245 R CB -0.438 29.890 30.300 0.048 0.000 0.850 245 R HN 0.319 nan 8.270 nan 0.000 0.433 246 L N -1.722 119.514 121.223 0.023 0.000 2.201 246 L HA -0.003 4.347 4.340 0.017 0.000 0.212 246 L C 2.052 178.917 176.870 -0.009 0.000 1.105 246 L CA 1.521 56.368 54.840 0.013 0.000 0.775 246 L CB -0.559 41.511 42.059 0.018 0.000 0.913 246 L HN 0.032 nan 8.230 nan 0.000 0.440 247 M N -0.341 119.241 119.600 -0.030 0.000 2.086 247 M HA -0.203 4.287 4.480 0.017 0.000 0.261 247 M C 2.512 178.842 176.300 0.049 0.000 1.067 247 M CA 2.085 57.351 55.300 -0.058 0.000 1.116 247 M CB -0.399 32.051 32.600 -0.251 0.000 1.348 247 M HN 0.390 nan 8.290 nan 0.000 0.407 248 Q N 0.801 120.724 119.800 0.205 0.000 2.050 248 Q HA -0.200 4.150 4.340 0.017 0.000 0.202 248 Q C 1.921 177.984 176.000 0.105 0.000 0.980 248 Q CA 1.888 57.881 55.803 0.317 0.000 0.840 248 Q CB -0.139 28.795 28.738 0.328 0.000 0.898 248 Q HN 0.345 nan 8.270 nan 0.000 0.424 249 K N -0.121 120.309 120.400 0.049 0.000 2.032 249 K HA -0.174 4.156 4.320 0.017 0.000 0.209 249 K C 1.469 178.032 176.600 -0.062 0.000 1.048 249 K CA 1.623 57.916 56.287 0.009 0.000 0.927 249 K CB 0.020 32.529 32.500 0.014 0.000 0.712 249 K HN 0.066 nan 8.250 nan 0.000 0.441 250 K N 0.316 120.647 120.400 -0.115 0.000 2.393 250 K HA 0.037 4.367 4.320 0.017 0.000 0.193 250 K C -0.563 175.825 176.600 -0.353 0.000 1.026 250 K CA 0.228 56.417 56.287 -0.163 0.000 1.064 250 K CB 0.497 32.940 32.500 -0.095 0.000 0.833 250 K HN 0.193 nan 8.250 nan 0.000 0.521 251 E N 1.042 120.864 120.200 -0.630 0.000 2.297 251 E HA -0.203 4.157 4.350 0.017 0.000 0.228 251 E C -0.641 175.263 176.600 -1.160 0.000 1.213 251 E CA 0.545 56.023 56.400 -1.537 0.000 0.712 251 E CB -1.481 27.477 29.700 -1.235 0.000 1.202 251 E HN 0.136 nan 8.360 nan 0.000 0.376 252 T N 0.756 114.956 114.554 -0.591 0.000 2.921 252 T HA 0.392 4.752 4.350 0.017 0.000 0.297 252 T C -0.423 174.323 174.700 0.077 0.000 1.013 252 T CA -0.671 61.352 62.100 -0.128 0.000 0.990 252 T CB 0.781 69.593 68.868 -0.093 0.000 1.023 252 T HN 0.266 nan 8.240 nan 0.000 0.447 253 N N 4.752 123.596 118.700 0.240 0.000 2.480 253 N HA 0.201 4.952 4.740 0.017 0.000 0.281 253 N C -0.700 174.869 175.510 0.098 0.000 1.381 253 N CA -0.508 52.611 53.050 0.115 0.000 0.903 253 N CB 0.259 38.845 38.487 0.166 0.000 1.274 253 N HN 0.401 nan 8.380 nan 0.000 0.505 254 L N 0.543 121.811 121.223 0.074 0.000 2.296 254 L HA 0.521 4.871 4.340 0.017 0.000 0.286 254 L C -0.822 176.049 176.870 0.001 0.000 1.023 254 L CA -0.881 53.990 54.840 0.052 0.000 0.812 254 L CB 1.371 43.466 42.059 0.060 0.000 1.223 254 L HN 0.273 nan 8.230 nan 0.000 0.421 255 C N 6.641 125.941 119.300 -0.001 0.000 2.273 255 C HA 0.570 5.040 4.460 0.017 0.000 0.328 255 C C -0.104 174.849 174.990 -0.062 0.000 1.275 255 C CA -1.008 58.001 59.018 -0.014 0.000 1.704 255 C CB -0.132 27.637 27.740 0.048 0.000 2.326 255 C HN 0.862 nan 8.230 nan 0.000 0.517 256 L N 6.089 127.243 121.223 -0.114 0.000 2.319 256 L HA 0.371 4.721 4.340 0.017 0.000 0.280 256 L C 0.522 177.311 176.870 -0.135 0.000 1.099 256 L CA 0.894 55.647 54.840 -0.144 0.000 0.828 256 L CB 1.249 43.195 42.059 -0.189 0.000 1.150 256 L HN 0.757 nan 8.230 nan 0.000 0.442 257 S N 4.681 120.304 115.700 -0.128 0.000 2.473 257 S HA 0.577 5.057 4.470 0.017 0.000 0.312 257 S C 0.312 174.843 174.600 -0.115 0.000 1.087 257 S CA -0.399 57.721 58.200 -0.134 0.000 1.077 257 S CB -0.142 62.995 63.200 -0.105 0.000 1.065 257 S HN 0.865 nan 8.310 nan 0.000 0.510 258 A N 4.724 127.471 122.820 -0.123 0.000 3.056 258 A HA 0.295 4.625 4.320 0.017 0.000 0.274 258 A C -0.246 177.304 177.584 -0.056 0.000 1.661 258 A CA -0.562 51.420 52.037 -0.090 0.000 1.363 258 A CB -0.205 18.738 19.000 -0.095 0.000 1.139 258 A HN 0.713 nan 8.150 nan 0.000 0.598 259 D N 2.035 122.417 120.400 -0.031 0.000 2.522 259 D HA 0.350 5.000 4.640 0.017 0.000 0.218 259 D C 0.077 176.378 176.300 0.001 0.000 1.149 259 D CA 0.393 54.400 54.000 0.012 0.000 0.981 259 D CB 0.820 41.645 40.800 0.041 0.000 1.041 259 D HN 0.372 nan 8.370 nan 0.000 0.518 260 V N -1.118 118.795 119.914 -0.001 0.000 3.040 260 V HA 0.591 4.721 4.120 0.017 0.000 0.312 260 V C 0.871 176.968 176.094 0.005 0.000 1.115 260 V CA -0.910 61.388 62.300 -0.003 0.000 0.998 260 V CB 1.943 33.760 31.823 -0.011 0.000 1.042 260 V HN 0.190 nan 8.190 nan 0.000 0.433 261 S N 1.529 117.233 115.700 0.007 0.000 2.540 261 S HA 0.449 4.929 4.470 0.017 0.000 0.218 261 S C 0.226 174.839 174.600 0.022 0.000 0.977 261 S CA -0.163 58.046 58.200 0.016 0.000 0.918 261 S CB -0.433 62.775 63.200 0.013 0.000 0.806 261 S HN 0.616 nan 8.310 nan 0.000 0.496 262 L N 1.176 122.407 121.223 0.014 0.000 2.346 262 L HA 0.637 4.987 4.340 0.017 0.000 0.276 262 L C 1.352 178.227 176.870 0.007 0.000 1.006 262 L CA -0.666 54.182 54.840 0.014 0.000 0.817 262 L CB 1.566 43.629 42.059 0.007 0.000 1.272 262 L HN 0.149 nan 8.230 nan 0.000 0.421 263 A N 3.219 126.042 122.820 0.006 0.000 1.917 263 A HA -0.167 4.163 4.320 0.017 0.000 0.219 263 A C 2.222 179.796 177.584 -0.017 0.000 1.182 263 A CA 1.485 53.514 52.037 -0.013 0.000 0.633 263 A CB -0.354 18.627 19.000 -0.031 0.000 0.819 263 A HN 0.834 nan 8.150 nan 0.000 0.448 264 R N -0.360 120.133 120.500 -0.011 0.000 2.091 264 R HA -0.171 4.180 4.340 0.017 0.000 0.238 264 R C 2.056 178.352 176.300 -0.008 0.000 1.136 264 R CA 1.752 57.847 56.100 -0.010 0.000 0.959 264 R CB -0.454 29.842 30.300 -0.007 0.000 0.856 264 R HN 0.743 nan 8.270 nan 0.000 0.437 265 E N 0.669 120.865 120.200 -0.008 0.000 2.072 265 E HA -0.177 4.183 4.350 0.017 0.000 0.191 265 E C 2.001 178.591 176.600 -0.015 0.000 0.985 265 E CA 0.726 57.120 56.400 -0.010 0.000 0.801 265 E CB -0.180 29.515 29.700 -0.010 0.000 0.750 265 E HN 0.074 nan 8.360 nan 0.000 0.452 266 L N 1.182 122.396 121.223 -0.016 0.000 2.012 266 L HA -0.199 4.151 4.340 0.017 0.000 0.210 266 L C 2.015 178.879 176.870 -0.010 0.000 1.073 266 L CA 1.723 56.551 54.840 -0.020 0.000 0.748 266 L CB -0.368 41.677 42.059 -0.023 0.000 0.891 266 L HN 0.116 nan 8.230 nan 0.000 0.431 267 L N -1.267 119.955 121.223 -0.003 0.000 2.109 267 L HA -0.176 4.174 4.340 0.017 0.000 0.207 267 L C 2.635 179.520 176.870 0.026 0.000 1.086 267 L CA 1.107 55.958 54.840 0.018 0.000 0.760 267 L CB -0.558 41.505 42.059 0.007 0.000 0.910 267 L HN 0.390 nan 8.230 nan 0.000 0.437 268 Q N 0.123 119.928 119.800 0.008 0.000 2.030 268 Q HA -0.219 4.132 4.340 0.017 0.000 0.204 268 Q C 2.382 178.377 176.000 -0.008 0.000 0.986 268 Q CA 1.536 57.342 55.803 0.006 0.000 0.843 268 Q CB -0.249 28.488 28.738 -0.002 0.000 0.904 268 Q HN 0.466 nan 8.270 nan 0.000 0.420 269 L N 0.171 121.379 121.223 -0.026 0.000 2.042 269 L HA -0.236 4.115 4.340 0.017 0.000 0.210 269 L C 2.551 179.370 176.870 -0.085 0.000 1.076 269 L CA 1.054 55.860 54.840 -0.057 0.000 0.749 269 L CB -0.687 41.332 42.059 -0.067 0.000 0.893 269 L HN 0.257 nan 8.230 nan 0.000 0.432 270 A N -0.269 122.517 122.820 -0.057 0.000 1.908 270 A HA -0.295 4.035 4.320 0.017 0.000 0.218 270 A C 2.018 179.620 177.584 0.030 0.000 1.181 270 A CA 2.264 54.273 52.037 -0.047 0.000 0.627 270 A CB -0.615 18.458 19.000 0.121 0.000 0.818 270 A HN 0.426 nan 8.150 nan 0.000 0.445 271 D N -0.472 119.974 120.400 0.078 0.000 2.103 271 D HA 0.023 4.673 4.640 0.017 0.000 0.199 271 D C 2.144 178.387 176.300 -0.095 0.000 0.978 271 D CA 1.578 55.647 54.000 0.115 0.000 0.829 271 D CB -0.286 40.612 40.800 0.164 0.000 0.981 271 D HN 0.306 nan 8.370 nan 0.000 0.464 272 A N -0.249 122.530 122.820 -0.068 0.000 1.933 272 A HA -0.076 4.254 4.320 0.017 0.000 0.218 272 A C 1.926 179.423 177.584 -0.145 0.000 1.175 272 A CA 1.002 52.989 52.037 -0.085 0.000 0.628 272 A CB -0.345 18.625 19.000 -0.050 0.000 0.814 272 A HN 0.312 nan 8.150 nan 0.000 0.444 273 L N -0.891 120.227 121.223 -0.176 0.000 2.590 273 L HA 0.227 4.577 4.340 0.017 0.000 0.227 273 L C 2.427 179.148 176.870 -0.248 0.000 1.099 273 L CA 0.816 55.547 54.840 -0.181 0.000 0.872 273 L CB -0.989 40.973 42.059 -0.161 0.000 1.088 273 L HN 0.353 nan 8.230 nan 0.000 0.479 274 G N 1.386 109.981 108.800 -0.342 0.000 2.556 274 G HA2 -0.272 3.698 3.960 0.017 0.000 0.220 274 G HA3 -0.272 3.698 3.960 0.017 0.000 0.220 274 G C -0.618 174.223 174.900 -0.100 0.000 1.156 274 G CA 0.982 45.925 45.100 -0.262 0.000 0.766 274 G HN 0.302 nan 8.290 nan 0.000 0.583 275 P HA 0.021 nan 4.420 nan 0.000 0.222 275 P C 1.797 179.078 177.300 -0.031 0.000 1.147 275 P CA 1.353 64.438 63.100 -0.025 0.000 0.790 275 P CB 0.085 31.768 31.700 -0.028 0.000 0.780 276 S N -0.839 114.821 115.700 -0.067 0.000 2.548 276 S HA 0.152 4.632 4.470 0.017 0.000 0.215 276 S C 1.019 175.586 174.600 -0.054 0.000 0.976 276 S CA -0.148 58.018 58.200 -0.056 0.000 0.908 276 S CB -0.497 62.674 63.200 -0.049 0.000 0.781 276 S HN 0.191 nan 8.310 nan 0.000 0.519 277 I N -1.428 119.101 120.570 -0.068 0.000 2.646 277 I HA 0.463 4.643 4.170 0.017 0.000 0.299 277 I C 0.979 177.093 176.117 -0.006 0.000 1.036 277 I CA -1.230 60.024 61.300 -0.077 0.000 1.074 277 I CB 1.643 39.522 38.000 -0.202 0.000 1.258 277 I HN 0.110 nan 8.210 nan 0.000 0.430 278 C N 3.037 122.338 119.300 0.002 0.000 2.673 278 C HA 0.511 4.981 4.460 0.017 0.000 0.264 278 C C 0.487 175.544 174.990 0.112 0.000 1.304 278 C CA -0.241 58.803 59.018 0.044 0.000 1.727 278 C CB -0.620 27.105 27.740 -0.025 0.000 1.932 278 C HN 0.881 nan 8.230 nan 0.000 0.563 279 M N 0.383 120.019 119.600 0.060 0.000 2.490 279 M HA 0.534 5.024 4.480 0.017 0.000 0.286 279 M C -2.499 173.778 176.300 -0.037 0.000 1.185 279 M CA -0.605 54.760 55.300 0.107 0.000 0.912 279 M CB 1.941 34.603 32.600 0.102 0.000 1.744 279 M HN 0.241 nan 8.290 nan 0.000 0.494 280 L N 3.739 124.973 121.223 0.019 0.000 2.349 280 L HA 0.601 4.951 4.340 0.017 0.000 0.278 280 L C -1.240 175.638 176.870 0.014 0.000 0.996 280 L CA -0.383 54.392 54.840 -0.108 0.000 0.825 280 L CB 1.496 43.407 42.059 -0.246 0.000 1.243 280 L HN 0.753 nan 8.230 nan 0.000 0.412 281 K N 3.301 123.648 120.400 -0.088 0.000 2.213 281 K HA 0.519 4.849 4.320 0.017 0.000 0.270 281 K C -0.653 175.777 176.600 -0.284 0.000 1.002 281 K CA -0.410 55.728 56.287 -0.248 0.000 0.868 281 K CB 1.163 33.436 32.500 -0.379 0.000 1.093 281 K HN 0.708 nan 8.250 nan 0.000 0.454 282 T N 0.281 114.655 114.554 -0.301 0.000 2.918 282 T HA 0.348 4.708 4.350 0.017 0.000 0.286 282 T C -0.434 174.037 174.700 -0.381 0.000 1.026 282 T CA -0.847 61.123 62.100 -0.216 0.000 1.031 282 T CB 1.218 70.084 68.868 -0.003 0.000 1.046 282 T HN 0.525 nan 8.240 nan 0.000 0.479 283 H N 2.494 121.479 119.070 -0.142 0.000 2.530 283 H HA 0.294 4.860 4.556 0.016 0.000 0.246 283 H C 1.421 176.632 175.328 -0.195 0.000 1.346 283 H CA -0.502 55.441 56.048 -0.175 0.000 1.424 283 H CB 1.105 30.774 29.762 -0.155 0.000 1.445 283 H HN 0.633 nan 8.280 nan 0.000 0.511 284 V N -0.145 119.674 119.914 -0.159 0.000 2.720 284 V HA -0.179 3.951 4.120 0.017 0.000 0.256 284 V C 1.671 177.435 176.094 -0.549 0.000 1.082 284 V CA 1.840 63.937 62.300 -0.339 0.000 1.101 284 V CB -0.143 31.395 31.823 -0.475 0.000 0.693 284 V HN 0.496 nan 8.190 nan 0.000 0.479 285 D N 0.342 120.415 120.400 -0.545 0.000 2.378 285 D HA -0.056 4.594 4.640 0.017 0.000 0.227 285 D C 1.564 177.837 176.300 -0.045 0.000 1.012 285 D CA 0.695 54.541 54.000 -0.257 0.000 0.905 285 D CB -0.309 40.414 40.800 -0.128 0.000 0.895 285 D HN 0.573 nan 8.370 nan 0.000 0.532 286 I N -0.211 120.327 120.570 -0.053 0.000 3.968 286 I HA 0.087 4.267 4.170 0.017 0.000 0.328 286 I C 0.663 176.796 176.117 0.026 0.000 1.290 286 I CA -0.226 61.067 61.300 -0.012 0.000 1.163 286 I CB 0.431 38.412 38.000 -0.032 0.000 1.024 286 I HN -0.164 nan 8.210 nan 0.000 0.413 287 L N 2.437 123.688 121.223 0.046 0.000 2.385 287 L HA 0.108 4.458 4.340 0.017 0.000 0.281 287 L C 1.120 178.066 176.870 0.126 0.000 1.106 287 L CA -0.166 54.728 54.840 0.090 0.000 0.856 287 L CB 0.282 42.426 42.059 0.143 0.000 1.186 287 L HN 0.215 nan 8.230 nan 0.000 0.453 288 N N 2.114 120.866 118.700 0.087 0.000 2.289 288 N HA -0.134 4.616 4.740 0.017 0.000 0.184 288 N C 0.453 176.025 175.510 0.104 0.000 1.016 288 N CA 1.023 54.123 53.050 0.083 0.000 0.872 288 N CB -0.014 38.503 38.487 0.051 0.000 0.973 288 N HN 0.651 nan 8.380 nan 0.000 0.433 289 D N -1.083 119.383 120.400 0.111 0.000 2.891 289 D HA 0.015 4.665 4.640 0.017 0.000 0.332 289 D C -0.258 176.117 176.300 0.125 0.000 1.369 289 D CA -0.752 53.307 54.000 0.099 0.000 0.827 289 D CB -1.217 39.609 40.800 0.044 0.000 1.141 289 D HN 0.007 nan 8.370 nan 0.000 0.464 290 F N 2.722 122.708 119.950 0.060 0.000 2.607 290 F HA 0.323 4.861 4.527 0.018 0.000 0.374 290 F C 0.404 176.237 175.800 0.055 0.000 1.104 290 F CA 0.532 58.574 58.000 0.069 0.000 1.296 290 F CB 0.740 39.865 39.000 0.209 0.000 1.085 290 F HN 0.109 nan 8.300 nan 0.000 0.584 291 T N 3.485 117.556 114.554 -0.806 0.000 2.841 291 T HA 0.367 4.727 4.350 0.017 0.000 0.296 291 T C 0.429 174.466 174.700 -1.105 0.000 1.166 291 T CA -0.964 60.683 62.100 -0.756 0.000 1.007 291 T CB 1.167 69.856 68.868 -0.299 0.000 1.253 291 T HN 0.651 nan 8.240 nan 0.000 0.511 292 L N 0.363 121.244 121.223 -0.569 0.000 2.376 292 L HA 0.095 4.445 4.340 0.017 0.000 0.219 292 L C 2.179 178.891 176.870 -0.263 0.000 1.133 292 L CA 1.183 55.818 54.840 -0.342 0.000 0.816 292 L CB -0.423 41.623 42.059 -0.021 0.000 0.933 292 L HN 0.829 nan 8.230 nan 0.000 0.449 293 D N -0.424 119.830 120.400 -0.243 0.000 2.149 293 D HA -0.142 4.508 4.640 0.017 0.000 0.201 293 D C 2.146 178.325 176.300 -0.202 0.000 0.972 293 D CA 0.733 54.632 54.000 -0.168 0.000 0.835 293 D CB 0.303 41.030 40.800 -0.122 0.000 0.966 293 D HN -0.004 nan 8.370 nan 0.000 0.476 294 V N 0.572 120.310 119.914 -0.294 0.000 2.407 294 V HA -0.234 3.896 4.120 0.017 0.000 0.248 294 V C 2.311 178.238 176.094 -0.278 0.000 1.055 294 V CA 1.135 63.277 62.300 -0.263 0.000 1.049 294 V CB -0.393 31.256 31.823 -0.290 0.000 0.662 294 V HN 0.360 nan 8.190 nan 0.000 0.455 295 M N -0.382 118.977 119.600 -0.402 0.000 2.132 295 M HA -0.122 4.368 4.480 0.017 0.000 0.263 295 M C 2.160 178.358 176.300 -0.169 0.000 1.065 295 M CA 1.535 56.592 55.300 -0.405 0.000 1.122 295 M CB -1.210 30.963 32.600 -0.711 0.000 1.365 295 M HN 0.288 nan 8.290 nan 0.000 0.411 296 K N 0.685 121.014 120.400 -0.119 0.000 2.074 296 K HA -0.199 4.131 4.320 0.017 0.000 0.209 296 K C 1.778 178.352 176.600 -0.042 0.000 1.048 296 K CA 1.630 57.891 56.287 -0.044 0.000 0.926 296 K CB 0.064 32.541 32.500 -0.038 0.000 0.713 296 K HN 0.430 nan 8.250 nan 0.000 0.444 297 E N 0.391 120.552 120.200 -0.064 0.000 2.072 297 E HA -0.184 4.176 4.350 0.017 0.000 0.190 297 E C 2.004 178.591 176.600 -0.022 0.000 0.982 297 E CA 0.701 57.075 56.400 -0.043 0.000 0.803 297 E CB -0.094 29.576 29.700 -0.050 0.000 0.755 297 E HN 0.145 nan 8.360 nan 0.000 0.453 298 L N 1.391 122.595 121.223 -0.032 0.000 2.043 298 L HA -0.200 4.150 4.340 0.017 0.000 0.212 298 L C 2.049 178.940 176.870 0.034 0.000 1.075 298 L CA 1.583 56.438 54.840 0.025 0.000 0.752 298 L CB -0.265 41.793 42.059 -0.002 0.000 0.891 298 L HN 0.110 nan 8.230 nan 0.000 0.432 299 I N -1.453 119.125 120.570 0.014 0.000 2.286 299 I HA -0.291 3.889 4.170 0.017 0.000 0.248 299 I C 2.226 178.309 176.117 -0.056 0.000 1.115 299 I CA 1.486 62.788 61.300 0.005 0.000 1.392 299 I CB -0.665 37.365 38.000 0.051 0.000 1.065 299 I HN 0.254 nan 8.210 nan 0.000 0.418 300 T N 1.378 115.906 114.554 -0.043 0.000 2.652 300 T HA -0.170 4.190 4.350 0.017 0.000 0.267 300 T C 1.931 176.572 174.700 -0.098 0.000 1.039 300 T CA 1.483 63.546 62.100 -0.062 0.000 1.153 300 T CB -0.381 68.461 68.868 -0.042 0.000 0.863 300 T HN 0.238 nan 8.240 nan 0.000 0.428 301 L N 0.704 121.895 121.223 -0.053 0.000 2.079 301 L HA -0.115 4.235 4.340 0.017 0.000 0.210 301 L C 3.012 179.735 176.870 -0.246 0.000 1.081 301 L CA 1.248 56.083 54.840 -0.008 0.000 0.752 301 L CB -0.687 41.503 42.059 0.220 0.000 0.896 301 L HN 0.240 nan 8.230 nan 0.000 0.433 302 A N 0.115 122.629 122.820 -0.511 0.000 1.877 302 A HA -0.219 4.111 4.320 0.017 0.000 0.216 302 A C 2.353 179.568 177.584 -0.616 0.000 1.186 302 A CA 1.733 53.065 52.037 -1.174 0.000 0.620 302 A CB -0.347 18.250 19.000 -0.671 0.000 0.822 302 A HN 0.316 nan 8.150 nan 0.000 0.443 303 K N -1.050 119.161 120.400 -0.316 0.000 2.097 303 K HA -0.121 4.210 4.320 0.017 0.000 0.205 303 K C 2.170 178.660 176.600 -0.183 0.000 1.050 303 K CA 1.181 57.352 56.287 -0.193 0.000 0.938 303 K CB -0.458 31.971 32.500 -0.119 0.000 0.718 303 K HN 0.622 nan 8.250 nan 0.000 0.442 304 C N 0.756 119.923 119.300 -0.222 0.000 2.489 304 C HA -0.070 4.400 4.460 0.017 0.000 0.279 304 C C 2.405 177.244 174.990 -0.252 0.000 1.266 304 C CA 0.682 59.545 59.018 -0.257 0.000 1.707 304 C CB -0.759 26.759 27.740 -0.371 0.000 2.059 304 C HN 0.449 nan 8.230 nan 0.000 0.481 305 H N 0.205 119.229 119.070 -0.077 0.000 2.551 305 H HA 0.175 4.741 4.556 0.017 0.000 0.266 305 H C 0.265 175.607 175.328 0.024 0.000 0.964 305 H CA 0.957 57.022 56.048 0.029 0.000 1.180 305 H CB -0.318 29.573 29.762 0.215 0.000 1.408 305 H HN 0.659 nan 8.280 nan 0.000 0.563 306 E N 0.075 120.263 120.200 -0.020 0.000 2.484 306 E HA -0.182 4.178 4.350 0.017 0.000 0.181 306 E C -1.136 175.519 176.600 0.092 0.000 1.458 306 E CA 0.267 56.652 56.400 -0.025 0.000 0.667 306 E CB -1.777 27.935 29.700 0.020 0.000 1.125 306 E HN 0.352 nan 8.360 nan 0.000 0.384 307 F N -1.326 118.659 119.950 0.057 0.000 2.626 307 F HA 0.702 5.239 4.527 0.017 0.000 0.311 307 F C -0.533 175.300 175.800 0.055 0.000 1.088 307 F CA -1.534 56.492 58.000 0.044 0.000 0.949 307 F CB 1.011 40.035 39.000 0.041 0.000 1.322 307 F HN -0.080 nan 8.300 nan 0.000 0.461 308 L N 2.489 123.894 121.223 0.304 0.000 2.421 308 L HA 0.516 4.866 4.340 0.017 0.000 0.263 308 L C -0.347 176.745 176.870 0.369 0.000 1.122 308 L CA -0.931 54.048 54.840 0.231 0.000 0.804 308 L CB 1.553 43.697 42.059 0.140 0.000 1.150 308 L HN 0.623 nan 8.230 nan 0.000 0.457 309 I N 1.739 122.494 120.570 0.308 0.000 2.354 309 I HA 0.244 4.424 4.170 0.017 0.000 0.292 309 I C -0.892 175.436 176.117 0.352 0.000 0.989 309 I CA -0.261 61.256 61.300 0.361 0.000 1.188 309 I CB 1.591 39.831 38.000 0.400 0.000 1.342 309 I HN 0.293 nan 8.210 nan 0.000 0.457 310 F N 7.031 127.058 119.950 0.128 0.000 2.445 310 F HA 0.461 4.998 4.527 0.016 0.000 0.348 310 F C -0.301 175.514 175.800 0.026 0.000 1.125 310 F CA -1.471 56.552 58.000 0.038 0.000 0.983 310 F CB 1.199 40.189 39.000 -0.017 0.000 1.198 310 F HN 0.387 nan 8.300 nan 0.000 0.436 311 E N 3.928 124.215 120.200 0.145 0.000 2.089 311 E HA 0.157 4.517 4.350 0.017 0.000 0.284 311 E C -0.822 175.591 176.600 -0.310 0.000 1.023 311 E CA -0.073 56.265 56.400 -0.103 0.000 0.819 311 E CB 0.640 30.317 29.700 -0.038 0.000 1.076 311 E HN 0.507 nan 8.360 nan 0.000 0.396 312 D N 3.701 123.697 120.400 -0.674 0.000 2.934 312 D HA 0.041 4.691 4.640 0.017 0.000 0.237 312 D C 0.883 177.030 176.300 -0.255 0.000 1.158 312 D CA -0.030 53.586 54.000 -0.641 0.000 0.971 312 D CB -0.027 40.191 40.800 -0.969 0.000 1.123 312 D HN 0.344 nan 8.370 nan 0.000 0.467 313 R N 1.626 121.958 120.500 -0.280 0.000 2.189 313 R HA 0.030 4.380 4.340 0.017 0.000 0.218 313 R C 0.396 176.453 176.300 -0.405 0.000 1.074 313 R CA 0.608 56.450 56.100 -0.431 0.000 0.991 313 R CB -0.261 29.520 30.300 -0.864 0.000 0.883 313 R HN 0.092 nan 8.270 nan 0.000 0.457 314 K N 0.248 120.493 120.400 -0.260 0.000 3.257 314 K HA -0.192 4.138 4.320 0.017 0.000 0.270 314 K C -0.984 175.610 176.600 -0.010 0.000 0.984 314 K CA 0.462 56.674 56.287 -0.126 0.000 0.739 314 K CB -1.863 30.634 32.500 -0.005 0.000 1.351 314 K HN 0.109 nan 8.250 nan 0.000 0.463 315 F N 0.750 120.716 119.950 0.027 0.000 2.629 315 F HA -0.002 4.534 4.527 0.015 0.000 0.377 315 F C 1.255 177.126 175.800 0.118 0.000 1.101 315 F CA 0.931 58.958 58.000 0.044 0.000 1.301 315 F CB 0.605 39.588 39.000 -0.028 0.000 1.062 315 F HN 0.301 nan 8.300 nan 0.000 0.583 316 A N 2.765 125.763 122.820 0.297 0.000 3.464 316 A HA 0.409 4.739 4.320 0.017 0.000 0.243 316 A C -0.922 176.743 177.584 0.136 0.000 1.100 316 A CA -0.442 51.720 52.037 0.208 0.000 0.957 316 A CB -0.045 19.051 19.000 0.161 0.000 1.340 316 A HN 0.629 nan 8.150 nan 0.000 0.645 317 D N 0.034 120.513 120.400 0.130 0.000 2.664 317 D HA 0.441 5.092 4.640 0.017 0.000 0.292 317 D C -0.018 176.316 176.300 0.056 0.000 1.214 317 D CA -0.348 53.705 54.000 0.088 0.000 0.932 317 D CB 1.656 42.519 40.800 0.105 0.000 1.420 317 D HN 0.553 nan 8.370 nan 0.000 0.471 318 I N -1.106 119.486 120.570 0.037 0.000 2.836 318 I HA 0.387 4.567 4.170 0.017 0.000 0.285 318 I C 1.513 177.630 176.117 -0.001 0.000 1.174 318 I CA -0.114 61.195 61.300 0.016 0.000 1.405 318 I CB 0.652 38.660 38.000 0.014 0.000 1.385 318 I HN 0.414 nan 8.210 nan 0.000 0.594 319 G N 3.556 112.345 108.800 -0.018 0.000 2.513 319 G HA2 -0.367 3.603 3.960 0.017 0.000 0.219 319 G HA3 -0.367 3.603 3.960 0.017 0.000 0.219 319 G C 1.338 176.218 174.900 -0.034 0.000 1.160 319 G CA 1.279 46.355 45.100 -0.039 0.000 0.767 319 G HN 0.946 nan 8.290 nan 0.000 0.571 320 N N -0.142 118.548 118.700 -0.017 0.000 2.149 320 N HA -0.122 4.628 4.740 0.017 0.000 0.188 320 N C 2.115 177.623 175.510 -0.002 0.000 1.019 320 N CA 1.802 54.846 53.050 -0.011 0.000 0.857 320 N CB -0.082 38.403 38.487 -0.004 0.000 0.997 320 N HN 0.298 nan 8.380 nan 0.000 0.426 321 T N 0.856 115.416 114.554 0.009 0.000 2.809 321 T HA -0.066 4.294 4.350 0.017 0.000 0.260 321 T C 2.082 176.806 174.700 0.040 0.000 1.039 321 T CA 1.344 63.463 62.100 0.032 0.000 1.141 321 T CB -0.348 68.548 68.868 0.047 0.000 0.869 321 T HN 0.312 nan 8.240 nan 0.000 0.437 322 V N 2.385 122.305 119.914 0.010 0.000 2.469 322 V HA -0.221 3.910 4.120 0.017 0.000 0.251 322 V C 2.342 178.365 176.094 -0.119 0.000 1.064 322 V CA 2.074 64.337 62.300 -0.062 0.000 1.066 322 V CB -1.070 30.633 31.823 -0.200 0.000 0.667 322 V HN 0.602 nan 8.190 nan 0.000 0.461 323 K N 1.197 121.555 120.400 -0.070 0.000 2.057 323 K HA -0.206 4.124 4.320 0.017 0.000 0.207 323 K C 2.162 178.772 176.600 0.018 0.000 1.049 323 K CA 1.990 58.257 56.287 -0.032 0.000 0.931 323 K CB -0.479 31.995 32.500 -0.044 0.000 0.714 323 K HN 0.486 nan 8.250 nan 0.000 0.440 324 K N 0.692 121.110 120.400 0.030 0.000 2.103 324 K HA -0.093 4.237 4.320 0.017 0.000 0.204 324 K C 2.363 179.029 176.600 0.110 0.000 1.052 324 K CA 1.605 57.923 56.287 0.051 0.000 0.945 324 K CB -0.032 32.493 32.500 0.042 0.000 0.722 324 K HN 0.308 nan 8.250 nan 0.000 0.443 325 Q N -0.506 119.392 119.800 0.164 0.000 2.224 325 Q HA -0.176 4.174 4.340 0.017 0.000 0.203 325 Q C 1.726 177.986 176.000 0.433 0.000 0.970 325 Q CA 1.205 57.185 55.803 0.296 0.000 0.865 325 Q CB -0.063 28.919 28.738 0.408 0.000 0.922 325 Q HN 0.322 nan 8.270 nan 0.000 0.445 326 Y N 0.999 121.379 120.300 0.133 0.000 2.269 326 Y HA -0.069 4.492 4.550 0.018 0.000 0.294 326 Y C 1.942 177.875 175.900 0.055 0.000 1.120 326 Y CA 1.349 59.509 58.100 0.100 0.000 1.159 326 Y CB 0.117 38.451 38.460 -0.211 0.000 1.024 326 Y HN 0.036 nan 8.280 nan 0.000 0.532 327 E N -0.552 119.650 120.200 0.003 0.000 2.140 327 E HA 0.147 4.508 4.350 0.017 0.000 0.191 327 E C 1.328 177.931 176.600 0.004 0.000 0.973 327 E CA 0.564 56.900 56.400 -0.107 0.000 0.829 327 E CB -0.114 29.516 29.700 -0.117 0.000 0.781 327 E HN 0.447 nan 8.360 nan 0.000 0.466 328 G N -0.601 108.235 108.800 0.061 0.000 2.940 328 G HA2 0.497 4.468 3.960 0.017 0.000 0.164 328 G HA3 0.497 4.468 3.960 0.017 0.000 0.164 328 G C 0.340 175.292 174.900 0.087 0.000 1.326 328 G CA -0.169 44.969 45.100 0.065 0.000 1.020 328 G HN 0.475 nan 8.290 nan 0.000 0.586 329 G N -1.110 107.717 108.800 0.046 0.000 2.641 329 G HA2 -0.200 3.770 3.960 0.017 0.000 0.254 329 G HA3 -0.200 3.770 3.960 0.017 0.000 0.254 329 G C 0.817 175.706 174.900 -0.019 0.000 1.315 329 G CA 0.108 45.205 45.100 -0.004 0.000 0.907 329 G HN 0.695 nan 8.290 nan 0.000 0.572 330 I N -0.112 120.361 120.570 -0.163 0.000 2.617 330 I HA 0.057 4.237 4.170 0.017 0.000 0.256 330 I C 2.595 178.739 176.117 0.046 0.000 1.167 330 I CA 1.391 62.612 61.300 -0.132 0.000 1.469 330 I CB -0.954 36.861 38.000 -0.307 0.000 1.098 330 I HN 0.393 nan 8.210 nan 0.000 0.436 331 F N 1.442 121.455 119.950 0.105 0.000 2.416 331 F HA 0.068 4.605 4.527 0.017 0.000 0.296 331 F C 1.252 177.342 175.800 0.484 0.000 1.099 331 F CA -0.174 57.902 58.000 0.126 0.000 1.427 331 F CB -0.579 38.399 39.000 -0.035 0.000 1.079 331 F HN -0.014 nan 8.300 nan 0.000 0.536 332 K N 0.722 121.391 120.400 0.447 0.000 3.311 332 K HA -0.250 4.080 4.320 0.017 0.000 0.270 332 K C 1.036 177.741 176.600 0.175 0.000 0.927 332 K CA 0.234 56.700 56.287 0.299 0.000 0.706 332 K CB -1.901 30.777 32.500 0.296 0.000 1.418 332 K HN 0.367 nan 8.250 nan 0.000 0.459 333 I N 0.288 120.908 120.570 0.082 0.000 2.151 333 I HA -0.352 3.829 4.170 0.017 0.000 0.243 333 I C 2.470 178.169 176.117 -0.698 0.000 1.080 333 I CA 1.951 62.973 61.300 -0.464 0.000 1.339 333 I CB -0.280 37.685 38.000 -0.059 0.000 1.039 333 I HN 0.561 nan 8.210 nan 0.000 0.409 334 A N -0.308 122.267 122.820 -0.409 0.000 2.125 334 A HA -0.166 4.164 4.320 0.017 0.000 0.219 334 A C 2.363 179.768 177.584 -0.299 0.000 1.156 334 A CA 1.921 53.637 52.037 -0.536 0.000 0.671 334 A CB -0.559 17.828 19.000 -1.021 0.000 0.794 334 A HN 0.430 nan 8.150 nan 0.000 0.459 335 S N -1.305 114.274 115.700 -0.202 0.000 2.489 335 S HA -0.036 4.444 4.470 0.017 0.000 0.228 335 S C 1.231 175.923 174.600 0.152 0.000 0.995 335 S CA 0.845 59.053 58.200 0.013 0.000 0.934 335 S CB -0.319 62.967 63.200 0.144 0.000 0.771 335 S HN 1.030 nan 8.310 nan 0.000 0.522 336 W N -0.522 120.848 121.300 0.117 0.000 2.340 336 W HA 0.586 5.257 4.660 0.018 0.000 0.250 336 W C -0.129 176.474 176.519 0.140 0.000 0.952 336 W CA -0.306 57.113 57.345 0.122 0.000 1.219 336 W CB -0.034 29.506 29.460 0.135 0.000 0.921 336 W HN 0.090 nan 8.180 nan 0.000 0.603 337 A N 2.825 125.555 122.820 -0.151 0.000 2.269 337 A HA 0.267 4.597 4.320 0.017 0.000 0.302 337 A C 1.016 178.652 177.584 0.088 0.000 1.266 337 A CA -0.096 51.924 52.037 -0.029 0.000 0.894 337 A CB 0.412 19.201 19.000 -0.352 0.000 1.147 337 A HN 0.130 nan 8.150 nan 0.000 0.537 338 D N 1.715 122.208 120.400 0.155 0.000 2.123 338 D HA -0.095 4.555 4.640 0.017 0.000 0.196 338 D C 0.325 176.673 176.300 0.079 0.000 0.992 338 D CA 1.574 55.648 54.000 0.122 0.000 0.833 338 D CB 0.115 40.985 40.800 0.116 0.000 0.954 338 D HN 0.513 nan 8.370 nan 0.000 0.455 339 L N 0.219 121.489 121.223 0.079 0.000 2.370 339 L HA 0.404 4.754 4.340 0.017 0.000 0.266 339 L C -0.181 176.765 176.870 0.126 0.000 1.002 339 L CA -0.908 53.916 54.840 -0.027 0.000 0.818 339 L CB 2.686 44.604 42.059 -0.235 0.000 1.325 339 L HN -0.206 nan 8.230 nan 0.000 0.418 340 V N -1.144 118.781 119.914 0.018 0.000 3.158 340 V HA 0.765 4.895 4.120 0.017 0.000 0.311 340 V C -1.237 174.869 176.094 0.020 0.000 1.181 340 V CA -0.696 61.682 62.300 0.129 0.000 1.054 340 V CB 2.095 33.974 31.823 0.094 0.000 1.085 340 V HN 0.905 nan 8.190 nan 0.000 0.446 341 N N 0.233 119.016 118.700 0.139 0.000 2.405 341 N HA 0.891 5.641 4.740 0.017 0.000 0.285 341 N C -0.888 174.660 175.510 0.064 0.000 1.262 341 N CA -0.222 52.844 53.050 0.026 0.000 0.773 341 N CB 2.114 40.648 38.487 0.079 0.000 1.490 341 N HN 1.566 nan 8.380 nan 0.000 0.486 342 A N -0.075 122.729 122.820 -0.025 0.000 2.488 342 A HA 0.470 4.800 4.320 0.017 0.000 0.298 342 A C -1.252 176.306 177.584 -0.043 0.000 1.044 342 A CA -0.727 51.333 52.037 0.038 0.000 0.693 342 A CB 0.845 19.877 19.000 0.055 0.000 1.272 342 A HN 0.732 nan 8.150 nan 0.000 0.402 343 H N 1.225 120.355 119.070 0.099 0.000 2.615 343 H HA 0.243 4.808 4.556 0.015 0.000 0.363 343 H C 1.401 176.768 175.328 0.065 0.000 1.148 343 H CA 0.992 57.107 56.048 0.112 0.000 1.401 343 H CB 1.707 31.551 29.762 0.136 0.000 1.461 343 H HN 0.665 nan 8.280 nan 0.000 0.588 344 V N 0.589 120.608 119.914 0.176 0.000 3.647 344 V HA -0.022 4.108 4.120 0.017 0.000 0.279 344 V C 2.023 178.073 176.094 -0.074 0.000 1.314 344 V CA 0.366 62.645 62.300 -0.034 0.000 1.125 344 V CB -0.417 31.293 31.823 -0.189 0.000 0.907 344 V HN 0.467 nan 8.190 nan 0.000 0.434 345 V N 2.375 122.333 119.914 0.072 0.000 2.380 345 V HA -0.107 4.023 4.120 0.017 0.000 0.251 345 V C 0.523 176.643 176.094 0.043 0.000 1.063 345 V CA 2.937 65.297 62.300 0.100 0.000 1.055 345 V CB -1.076 30.876 31.823 0.216 0.000 0.657 345 V HN 0.645 nan 8.190 nan 0.000 0.455 346 P HA 0.249 nan 4.420 nan 0.000 0.237 346 P C 0.672 177.972 177.300 0.000 0.000 1.178 346 P CA 1.209 64.323 63.100 0.024 0.000 0.766 346 P CB -0.484 31.235 31.700 0.033 0.000 0.876 347 G N -0.048 108.739 108.800 -0.022 0.000 2.728 347 G HA2 -0.194 3.776 3.960 0.017 0.000 0.294 347 G HA3 -0.194 3.776 3.960 0.017 0.000 0.294 347 G C 0.925 175.800 174.900 -0.041 0.000 1.342 347 G CA -0.050 45.031 45.100 -0.032 0.000 0.866 347 G HN 0.217 nan 8.290 nan 0.000 0.534 348 S N -0.703 114.977 115.700 -0.033 0.000 2.474 348 S HA 0.124 4.604 4.470 0.017 0.000 0.235 348 S C 2.532 177.076 174.600 -0.094 0.000 0.997 348 S CA 1.623 59.781 58.200 -0.070 0.000 0.949 348 S CB -0.314 62.906 63.200 0.034 0.000 0.766 348 S HN 2.213 nan 8.310 nan 0.000 0.517 349 G N 1.311 110.085 108.800 -0.043 0.000 2.462 349 G HA2 -0.169 3.801 3.960 0.017 0.000 0.220 349 G HA3 -0.169 3.801 3.960 0.017 0.000 0.220 349 G C 1.384 176.245 174.900 -0.066 0.000 1.121 349 G CA 0.796 45.872 45.100 -0.040 0.000 0.758 349 G HN 0.487 nan 8.290 nan 0.000 0.559 350 V N 0.413 120.286 119.914 -0.068 0.000 2.343 350 V HA -0.158 3.972 4.120 0.017 0.000 0.247 350 V C 2.955 178.976 176.094 -0.121 0.000 1.051 350 V CA 2.012 64.269 62.300 -0.073 0.000 1.036 350 V CB -0.141 31.667 31.823 -0.026 0.000 0.654 350 V HN 0.228 nan 8.190 nan 0.000 0.451 351 V N -0.101 119.714 119.914 -0.165 0.000 2.379 351 V HA -0.221 3.909 4.120 0.017 0.000 0.245 351 V C 2.437 178.433 176.094 -0.164 0.000 1.044 351 V CA 2.298 64.481 62.300 -0.194 0.000 1.036 351 V CB -0.827 30.743 31.823 -0.422 0.000 0.664 351 V HN 0.521 nan 8.190 nan 0.000 0.453 352 K N 0.691 120.995 120.400 -0.159 0.000 2.097 352 K HA -0.084 4.246 4.320 0.017 0.000 0.206 352 K C 2.276 178.819 176.600 -0.096 0.000 1.049 352 K CA 1.473 57.721 56.287 -0.065 0.000 0.933 352 K CB -0.682 31.817 32.500 -0.002 0.000 0.717 352 K HN 0.539 nan 8.250 nan 0.000 0.442 353 G N 1.507 110.246 108.800 -0.102 0.000 2.433 353 G HA2 -0.233 3.737 3.960 0.017 0.000 0.216 353 G HA3 -0.233 3.737 3.960 0.017 0.000 0.216 353 G C 1.487 176.302 174.900 -0.142 0.000 1.186 353 G CA 0.648 45.683 45.100 -0.107 0.000 0.779 353 G HN 0.085 nan 8.290 nan 0.000 0.543 354 L N -0.193 120.919 121.223 -0.184 0.000 2.042 354 L HA -0.181 4.169 4.340 0.017 0.000 0.210 354 L C 3.068 179.726 176.870 -0.353 0.000 1.076 354 L CA 1.514 56.240 54.840 -0.190 0.000 0.749 354 L CB -0.528 41.402 42.059 -0.214 0.000 0.893 354 L HN 0.287 nan 8.230 nan 0.000 0.432 355 Q N -0.125 119.340 119.800 -0.559 0.000 2.152 355 Q HA -0.248 4.102 4.340 0.017 0.000 0.206 355 Q C 2.126 177.832 176.000 -0.490 0.000 0.985 355 Q CA 1.700 56.982 55.803 -0.869 0.000 0.863 355 Q CB 0.021 28.532 28.738 -0.378 0.000 0.904 355 Q HN 0.520 nan 8.270 nan 0.000 0.422 356 E N -0.738 119.299 120.200 -0.272 0.000 2.118 356 E HA -0.183 4.178 4.350 0.017 0.000 0.195 356 E C 1.926 178.412 176.600 -0.191 0.000 0.992 356 E CA 1.459 57.750 56.400 -0.182 0.000 0.804 356 E CB 0.099 29.728 29.700 -0.118 0.000 0.741 356 E HN 0.235 nan 8.360 nan 0.000 0.458 357 V N 0.326 120.121 119.914 -0.198 0.000 2.500 357 V HA -0.029 4.101 4.120 0.017 0.000 0.243 357 V C 2.305 178.236 176.094 -0.272 0.000 1.039 357 V CA 1.605 63.769 62.300 -0.227 0.000 1.053 357 V CB -0.345 31.328 31.823 -0.251 0.000 0.695 357 V HN 0.329 nan 8.190 nan 0.000 0.463 358 G N -0.213 108.442 108.800 -0.241 0.000 2.403 358 G HA2 -0.134 3.836 3.960 0.017 0.000 0.216 358 G HA3 -0.134 3.836 3.960 0.017 0.000 0.216 358 G C 1.591 176.418 174.900 -0.122 0.000 1.154 358 G CA 0.599 45.645 45.100 -0.090 0.000 0.784 358 G HN 0.405 nan 8.290 nan 0.000 0.538 359 L N 0.772 121.835 121.223 -0.267 0.000 2.017 359 L HA -0.038 4.312 4.340 0.017 0.000 0.208 359 L C 0.182 176.941 176.870 -0.185 0.000 1.073 359 L CA 1.148 55.917 54.840 -0.118 0.000 0.745 359 L CB -1.103 40.885 42.059 -0.120 0.000 0.894 359 L HN 0.175 nan 8.230 nan 0.000 0.432 360 P HA -0.161 nan 4.420 nan 0.000 0.218 360 P C 1.535 178.461 177.300 -0.623 0.000 1.148 360 P CA 1.366 64.277 63.100 -0.314 0.000 0.822 360 P CB 0.086 31.663 31.700 -0.204 0.000 0.784 361 L N -2.055 118.897 121.223 -0.452 0.000 2.611 361 L HA 0.109 4.459 4.340 0.017 0.000 0.229 361 L C 0.150 176.868 176.870 -0.254 0.000 1.137 361 L CA -0.001 54.603 54.840 -0.393 0.000 0.901 361 L CB -0.887 41.061 42.059 -0.185 0.000 1.098 361 L HN 0.218 nan 8.230 nan 0.000 0.456 362 H N -1.188 117.935 119.070 0.089 0.000 2.903 362 H HA -0.107 4.460 4.556 0.017 0.000 0.285 362 H C 0.121 175.580 175.328 0.218 0.000 1.231 362 H CA 0.165 56.291 56.048 0.129 0.000 1.135 362 H CB -1.401 28.404 29.762 0.072 0.000 1.328 362 H HN 0.314 nan 8.280 nan 0.000 0.388 363 R N 0.634 121.327 120.500 0.322 0.000 2.700 363 R HA 0.781 5.131 4.340 0.017 0.000 0.253 363 R C 1.092 177.577 176.300 0.307 0.000 1.091 363 R CA -0.122 56.176 56.100 0.330 0.000 1.104 363 R CB 1.273 31.799 30.300 0.377 0.000 1.202 363 R HN 0.281 nan 8.270 nan 0.000 0.532 364 G N -1.101 107.667 108.800 -0.054 0.000 2.569 364 G HA2 0.527 4.497 3.960 0.017 0.000 0.300 364 G HA3 0.527 4.497 3.960 0.017 0.000 0.300 364 G C -1.398 173.048 174.900 -0.756 0.000 1.269 364 G CA -0.331 44.419 45.100 -0.583 0.000 0.959 364 G HN 0.564 nan 8.290 nan 0.000 0.478 365 C N 0.754 119.416 119.300 -1.064 0.000 2.698 365 C HA 0.803 5.273 4.460 0.017 0.000 0.309 365 C C -0.675 173.924 174.990 -0.652 0.000 1.186 365 C CA -0.724 57.768 59.018 -0.877 0.000 1.474 365 C CB 0.227 27.231 27.740 -1.226 0.000 2.020 365 C HN 0.649 nan 8.230 nan 0.000 0.474 366 L N 5.362 126.278 121.223 -0.512 0.000 2.329 366 L HA 0.605 4.955 4.340 0.017 0.000 0.279 366 L C -0.459 176.201 176.870 -0.350 0.000 1.014 366 L CA -0.517 54.034 54.840 -0.483 0.000 0.814 366 L CB 1.329 43.111 42.059 -0.462 0.000 1.257 366 L HN 0.497 nan 8.230 nan 0.000 0.424 367 L N 3.730 124.736 121.223 -0.362 0.000 2.322 367 L HA 0.476 4.826 4.340 0.017 0.000 0.279 367 L C -0.203 176.672 176.870 0.009 0.000 1.036 367 L CA -0.626 54.116 54.840 -0.163 0.000 0.807 367 L CB 2.009 43.981 42.059 -0.144 0.000 1.226 367 L HN 0.497 nan 8.230 nan 0.000 0.433 368 I N 2.680 123.257 120.570 0.012 0.000 2.278 368 I HA 0.101 4.281 4.170 0.017 0.000 0.296 368 I C 1.029 177.266 176.117 0.201 0.000 1.121 368 I CA 0.137 61.474 61.300 0.061 0.000 1.267 368 I CB 1.232 39.164 38.000 -0.113 0.000 1.447 368 I HN 0.781 nan 8.210 nan 0.000 0.509 369 A N 5.531 128.468 122.820 0.195 0.000 2.030 369 A HA 0.192 4.522 4.320 0.017 0.000 0.215 369 A C 0.708 178.389 177.584 0.162 0.000 1.164 369 A CA 0.738 52.874 52.037 0.164 0.000 0.697 369 A CB 0.203 19.193 19.000 -0.017 0.000 0.827 369 A HN 0.671 nan 8.150 nan 0.000 0.457 370 E N -1.359 118.911 120.200 0.117 0.000 2.390 370 E HA 0.591 4.951 4.350 0.017 0.000 0.277 370 E C -1.400 175.239 176.600 0.064 0.000 0.939 370 E CA -0.511 55.931 56.400 0.068 0.000 0.769 370 E CB 1.908 31.630 29.700 0.036 0.000 1.251 370 E HN 0.253 nan 8.360 nan 0.000 0.450 371 M N 0.863 120.481 119.600 0.030 0.000 2.664 371 M HA 0.230 4.720 4.480 0.017 0.000 0.314 371 M C 0.910 177.209 176.300 -0.001 0.000 1.200 371 M CA -0.561 54.756 55.300 0.028 0.000 0.916 371 M CB 1.941 34.559 32.600 0.030 0.000 1.717 371 M HN 0.650 nan 8.290 nan 0.000 0.470 372 S N -0.822 114.872 115.700 -0.009 0.000 2.496 372 S HA 0.030 4.511 4.470 0.017 0.000 0.224 372 S C 0.637 175.194 174.600 -0.073 0.000 0.996 372 S CA -0.015 58.161 58.200 -0.040 0.000 0.927 372 S CB -0.429 62.739 63.200 -0.053 0.000 0.774 372 S HN 0.719 nan 8.310 nan 0.000 0.524 373 S N 1.593 117.255 115.700 -0.063 0.000 2.610 373 S HA 0.430 4.910 4.470 0.017 0.000 0.273 373 S C -0.080 174.481 174.600 -0.066 0.000 1.274 373 S CA -0.693 57.462 58.200 -0.076 0.000 1.023 373 S CB 0.611 63.773 63.200 -0.063 0.000 0.962 373 S HN 0.227 nan 8.310 nan 0.000 0.523 374 T N 2.204 116.717 114.554 -0.067 0.000 2.867 374 T HA 0.446 4.806 4.350 0.017 0.000 0.297 374 T C 1.420 176.088 174.700 -0.052 0.000 0.989 374 T CA 0.938 63.005 62.100 -0.055 0.000 1.159 374 T CB -0.132 68.706 68.868 -0.050 0.000 0.928 374 T HN 1.513 nan 8.240 nan 0.000 0.538 375 G N 2.851 111.620 108.800 -0.050 0.000 2.141 375 G HA2 -0.275 3.695 3.960 0.017 0.000 0.242 375 G HA3 -0.275 3.695 3.960 0.017 0.000 0.242 375 G C 0.394 175.253 174.900 -0.069 0.000 0.982 375 G CA 0.157 45.225 45.100 -0.054 0.000 0.662 375 G HN 1.036 nan 8.290 nan 0.000 0.527 376 S N -0.458 115.198 115.700 -0.074 0.000 2.563 376 S HA 0.323 4.803 4.470 0.017 0.000 0.294 376 S C 1.639 176.161 174.600 -0.129 0.000 1.279 376 S CA 0.213 58.354 58.200 -0.098 0.000 1.069 376 S CB 0.288 63.439 63.200 -0.081 0.000 0.828 376 S HN 0.562 nan 8.310 nan 0.000 0.497 377 L N 3.833 124.939 121.223 -0.196 0.000 2.592 377 L HA 0.260 4.610 4.340 0.017 0.000 0.227 377 L C 1.463 178.076 176.870 -0.428 0.000 1.127 377 L CA -0.003 54.688 54.840 -0.249 0.000 0.884 377 L CB -0.436 41.481 42.059 -0.237 0.000 1.065 377 L HN 0.770 nan 8.230 nan 0.000 0.457 378 A N 1.284 123.843 122.820 -0.434 0.000 3.056 378 A HA 0.416 4.746 4.320 0.017 0.000 0.274 378 A C 0.519 178.040 177.584 -0.105 0.000 1.661 378 A CA -0.046 51.703 52.037 -0.480 0.000 1.363 378 A CB -0.875 17.981 19.000 -0.240 0.000 1.139 378 A HN 0.329 nan 8.150 nan 0.000 0.598 379 T N -3.271 111.248 114.554 -0.057 0.000 2.865 379 T HA 0.746 5.106 4.350 0.017 0.000 0.294 379 T C 0.864 175.603 174.700 0.064 0.000 1.119 379 T CA 0.177 62.283 62.100 0.010 0.000 1.007 379 T CB 1.231 70.086 68.868 -0.023 0.000 1.225 379 T HN 1.938 nan 8.240 nan 0.000 0.515 380 G N 1.736 110.562 108.800 0.043 0.000 2.665 380 G HA2 -0.365 3.605 3.960 0.017 0.000 0.326 380 G HA3 -0.365 3.605 3.960 0.017 0.000 0.326 380 G C 0.614 175.554 174.900 0.066 0.000 1.231 380 G CA 1.010 46.137 45.100 0.044 0.000 0.992 380 G HN 0.828 nan 8.290 nan 0.000 0.549 381 D N -0.618 119.825 120.400 0.072 0.000 2.218 381 D HA -0.020 4.631 4.640 0.017 0.000 0.204 381 D C 1.874 178.229 176.300 0.091 0.000 0.976 381 D CA 1.618 55.657 54.000 0.065 0.000 0.853 381 D CB -0.230 40.603 40.800 0.055 0.000 0.939 381 D HN 0.479 nan 8.370 nan 0.000 0.481 382 Y N 1.406 121.709 120.300 0.004 0.000 2.145 382 Y HA -0.244 4.308 4.550 0.004 0.000 0.286 382 Y C 2.345 178.250 175.900 0.009 0.000 1.145 382 Y CA 1.887 59.994 58.100 0.011 0.000 1.148 382 Y CB -0.274 38.194 38.460 0.013 0.000 0.981 382 Y HN -0.110 nan 8.280 nan 0.000 0.507 383 T N 0.652 115.358 114.554 0.253 0.000 2.708 383 T HA -0.190 4.170 4.350 0.017 0.000 0.266 383 T C 1.846 176.550 174.700 0.007 0.000 1.037 383 T CA 1.783 63.956 62.100 0.123 0.000 1.146 383 T CB -0.265 68.645 68.868 0.070 0.000 0.865 383 T HN 0.330 nan 8.240 nan 0.000 0.435 384 R N 0.888 121.393 120.500 0.009 0.000 2.105 384 R HA -0.004 4.346 4.340 0.017 0.000 0.239 384 R C 2.820 179.110 176.300 -0.016 0.000 1.135 384 R CA 1.274 57.368 56.100 -0.010 0.000 0.967 384 R CB -0.485 29.818 30.300 0.005 0.000 0.861 384 R HN 0.379 nan 8.270 nan 0.000 0.442 385 A N 1.211 124.007 122.820 -0.040 0.000 1.902 385 A HA -0.128 4.202 4.320 0.017 0.000 0.217 385 A C 2.373 179.917 177.584 -0.066 0.000 1.181 385 A CA 1.674 53.669 52.037 -0.070 0.000 0.623 385 A CB -0.616 18.300 19.000 -0.141 0.000 0.818 385 A HN 0.405 nan 8.150 nan 0.000 0.443 386 A N -0.466 122.303 122.820 -0.085 0.000 1.883 386 A HA -0.035 4.295 4.320 0.017 0.000 0.217 386 A C 2.235 179.893 177.584 0.123 0.000 1.186 386 A CA 1.920 53.956 52.037 -0.001 0.000 0.624 386 A CB -0.991 18.035 19.000 0.042 0.000 0.822 386 A HN 0.430 nan 8.150 nan 0.000 0.444 387 V N 0.058 120.001 119.914 0.047 0.000 2.343 387 V HA -0.273 3.857 4.120 0.017 0.000 0.247 387 V C 2.614 178.806 176.094 0.164 0.000 1.051 387 V CA 2.222 64.577 62.300 0.092 0.000 1.036 387 V CB -0.888 30.893 31.823 -0.070 0.000 0.654 387 V HN 0.520 nan 8.190 nan 0.000 0.451 388 R N -0.654 119.906 120.500 0.100 0.000 2.096 388 R HA -0.139 4.211 4.340 0.017 0.000 0.235 388 R C 2.342 178.720 176.300 0.131 0.000 1.127 388 R CA 1.805 57.969 56.100 0.108 0.000 0.968 388 R CB -0.397 29.942 30.300 0.066 0.000 0.861 388 R HN 0.451 nan 8.270 nan 0.000 0.440 389 M N 0.290 119.955 119.600 0.109 0.000 2.117 389 M HA -0.151 4.339 4.480 0.017 0.000 0.262 389 M C 2.252 178.666 176.300 0.190 0.000 1.065 389 M CA 1.768 57.151 55.300 0.139 0.000 1.114 389 M CB -0.092 32.528 32.600 0.033 0.000 1.361 389 M HN 0.250 nan 8.290 nan 0.000 0.408 390 A N 0.274 123.145 122.820 0.085 0.000 1.858 390 A HA -0.212 4.118 4.320 0.017 0.000 0.216 390 A C 1.793 179.525 177.584 0.248 0.000 1.190 390 A CA 2.007 54.018 52.037 -0.043 0.000 0.617 390 A CB -0.879 17.799 19.000 -0.537 0.000 0.827 390 A HN 0.636 nan 8.150 nan 0.000 0.443 391 E N -0.246 120.162 120.200 0.347 0.000 2.118 391 E HA -0.210 4.150 4.350 0.017 0.000 0.195 391 E C 1.731 178.458 176.600 0.213 0.000 0.992 391 E CA 1.428 58.068 56.400 0.399 0.000 0.804 391 E CB -0.168 29.711 29.700 0.298 0.000 0.741 391 E HN 0.741 nan 8.360 nan 0.000 0.458 392 E N -0.507 119.785 120.200 0.153 0.000 2.481 392 E HA -0.049 4.312 4.350 0.017 0.000 0.195 392 E C 0.128 176.592 176.600 -0.228 0.000 1.047 392 E CA 0.388 56.780 56.400 -0.014 0.000 0.867 392 E CB 0.229 29.919 29.700 -0.016 0.000 0.858 392 E HN 0.328 nan 8.360 nan 0.000 0.513 393 H N -1.376 117.758 119.070 0.108 0.000 2.676 393 H HA 0.093 4.658 4.556 0.015 0.000 0.238 393 H C 1.136 176.553 175.328 0.148 0.000 1.276 393 H CA -0.061 56.054 56.048 0.112 0.000 0.983 393 H CB 0.574 30.394 29.762 0.096 0.000 2.000 393 H HN 0.038 nan 8.280 nan 0.000 0.584 394 S N 0.180 116.009 115.700 0.215 0.000 2.474 394 S HA -0.196 4.284 4.470 0.017 0.000 0.235 394 S C 1.855 176.583 174.600 0.215 0.000 0.997 394 S CA 1.014 59.347 58.200 0.222 0.000 0.949 394 S CB 0.125 63.395 63.200 0.116 0.000 0.766 394 S HN 0.634 nan 8.310 nan 0.000 0.517 395 E N 0.156 120.480 120.200 0.207 0.000 2.265 395 E HA -0.145 4.215 4.350 0.017 0.000 0.196 395 E C 1.397 178.261 176.600 0.440 0.000 0.996 395 E CA 0.951 57.498 56.400 0.246 0.000 0.832 395 E CB -0.400 29.397 29.700 0.161 0.000 0.756 395 E HN 0.690 nan 8.360 nan 0.000 0.491 396 F N 0.985 121.043 119.950 0.179 0.000 2.658 396 F HA 0.221 4.757 4.527 0.016 0.000 0.293 396 F C 0.407 176.156 175.800 -0.086 0.000 0.986 396 F CA -0.365 57.685 58.000 0.084 0.000 1.182 396 F CB 0.694 39.731 39.000 0.062 0.000 0.965 396 F HN -0.303 nan 8.300 nan 0.000 0.659 397 V N 3.490 123.350 119.914 -0.089 0.000 2.470 397 V HA 0.144 4.274 4.120 0.017 0.000 0.276 397 V C 1.136 177.112 176.094 -0.197 0.000 1.040 397 V CA 0.416 62.533 62.300 -0.306 0.000 1.008 397 V CB 0.825 32.508 31.823 -0.234 0.000 0.990 397 V HN 0.224 nan 8.190 nan 0.000 0.477 398 V N 2.028 121.718 119.914 -0.373 0.000 3.528 398 V HA 0.823 4.953 4.120 0.017 0.000 0.294 398 V C 0.670 176.649 176.094 -0.192 0.000 1.404 398 V CA 0.851 63.028 62.300 -0.205 0.000 1.065 398 V CB -0.201 31.416 31.823 -0.343 0.000 0.904 398 V HN 1.115 nan 8.190 nan 0.000 0.435 399 G N 0.119 108.556 108.800 -0.606 0.000 2.398 399 G HA2 0.369 4.339 3.960 0.017 0.000 0.251 399 G HA3 0.369 4.339 3.960 0.017 0.000 0.251 399 G C -1.669 172.465 174.900 -1.277 0.000 1.277 399 G CA -0.446 44.074 45.100 -0.967 0.000 0.927 399 G HN 0.216 nan 8.290 nan 0.000 0.477 400 F N -0.192 119.522 119.950 -0.395 0.000 2.588 400 F HA 0.689 5.227 4.527 0.019 0.000 0.310 400 F C 0.001 175.704 175.800 -0.161 0.000 1.082 400 F CA -1.068 56.768 58.000 -0.273 0.000 0.929 400 F CB 2.045 40.915 39.000 -0.217 0.000 1.254 400 F HN 0.202 nan 8.300 nan 0.000 0.455 401 I N 2.670 123.296 120.570 0.093 0.000 2.312 401 I HA 0.441 4.622 4.170 0.017 0.000 0.291 401 I C 0.002 176.204 176.117 0.142 0.000 1.031 401 I CA 0.010 61.369 61.300 0.098 0.000 1.293 401 I CB 0.361 38.402 38.000 0.067 0.000 1.403 401 I HN 0.721 nan 8.210 nan 0.000 0.484 402 S N 3.124 118.908 115.700 0.140 0.000 2.615 402 S HA 0.585 5.065 4.470 0.017 0.000 0.269 402 S C 0.351 175.003 174.600 0.087 0.000 1.161 402 S CA -0.278 57.988 58.200 0.110 0.000 0.817 402 S CB 1.437 64.707 63.200 0.118 0.000 1.131 402 S HN 0.618 nan 8.310 nan 0.000 0.467 403 G N 0.048 108.878 108.800 0.051 0.000 2.744 403 G HA2 0.469 4.439 3.960 0.017 0.000 0.211 403 G HA3 0.469 4.439 3.960 0.017 0.000 0.211 403 G C 0.137 175.052 174.900 0.025 0.000 1.146 403 G CA 0.321 45.444 45.100 0.039 0.000 0.787 403 G HN 0.883 nan 8.290 nan 0.000 0.534 404 S N -1.544 114.156 115.700 0.001 0.000 2.671 404 S HA 0.485 4.965 4.470 0.017 0.000 0.277 404 S C -0.626 173.884 174.600 -0.150 0.000 1.165 404 S CA -0.899 57.270 58.200 -0.052 0.000 0.822 404 S CB 1.974 65.141 63.200 -0.056 0.000 1.150 404 S HN 0.275 nan 8.310 nan 0.000 0.479 405 R N 1.205 121.529 120.500 -0.294 0.000 2.504 405 R HA 0.163 4.513 4.340 0.017 0.000 0.291 405 R C 0.694 176.808 176.300 -0.310 0.000 0.974 405 R CA 0.352 56.084 56.100 -0.614 0.000 1.077 405 R CB -0.001 30.057 30.300 -0.404 0.000 0.926 405 R HN 0.603 nan 8.270 nan 0.000 0.407 406 V N -0.070 119.717 119.914 -0.211 0.000 3.562 406 V HA 0.249 4.379 4.120 0.017 0.000 0.270 406 V C 0.281 176.318 176.094 -0.095 0.000 1.418 406 V CA 0.147 62.349 62.300 -0.163 0.000 1.033 406 V CB 0.988 32.617 31.823 -0.324 0.000 0.820 406 V HN 0.488 nan 8.190 nan 0.000 0.441 407 S N 0.217 116.008 115.700 0.152 0.000 2.503 407 S HA 0.643 5.123 4.470 0.017 0.000 0.301 407 S C 0.401 175.166 174.600 0.274 0.000 1.087 407 S CA -0.644 57.711 58.200 0.258 0.000 1.042 407 S CB 1.724 65.253 63.200 0.549 0.000 1.043 407 S HN 0.203 nan 8.310 nan 0.000 0.489 408 M N 2.663 122.380 119.600 0.195 0.000 2.561 408 M HA 0.199 4.689 4.480 0.017 0.000 0.238 408 M C 0.059 176.455 176.300 0.160 0.000 1.131 408 M CA 0.517 55.905 55.300 0.147 0.000 1.046 408 M CB -0.911 31.740 32.600 0.086 0.000 1.532 408 M HN 0.498 nan 8.290 nan 0.000 0.497 409 K N 2.032 122.561 120.400 0.215 0.000 2.312 409 K HA 0.154 4.484 4.320 0.017 0.000 0.287 409 K C -1.616 175.053 176.600 0.115 0.000 1.062 409 K CA -1.258 55.093 56.287 0.106 0.000 0.934 409 K CB 0.928 33.418 32.500 -0.017 0.000 1.027 409 K HN -0.038 nan 8.250 nan 0.000 0.478 410 P HA -0.064 nan 4.420 nan 0.000 0.237 410 P C 0.117 177.455 177.300 0.062 0.000 1.178 410 P CA 0.836 63.996 63.100 0.099 0.000 0.766 410 P CB 0.430 32.173 31.700 0.072 0.000 0.876 411 E N -0.647 119.518 120.200 -0.060 0.000 2.347 411 E HA 0.035 4.395 4.350 0.017 0.000 0.196 411 E C 0.391 176.942 176.600 -0.081 0.000 1.008 411 E CA 0.383 56.710 56.400 -0.121 0.000 0.852 411 E CB -0.487 29.049 29.700 -0.273 0.000 0.783 411 E HN 0.357 nan 8.360 nan 0.000 0.505 412 F N 0.714 120.681 119.950 0.027 0.000 2.396 412 F HA 0.267 4.805 4.527 0.017 0.000 0.343 412 F C 0.307 176.055 175.800 -0.087 0.000 1.104 412 F CA -1.122 56.834 58.000 -0.072 0.000 1.161 412 F CB 0.718 39.709 39.000 -0.016 0.000 1.146 412 F HN -0.211 nan 8.300 nan 0.000 0.522 413 L N 3.603 124.848 121.223 0.037 0.000 2.375 413 L HA 0.319 4.670 4.340 0.017 0.000 0.271 413 L C -0.800 175.963 176.870 -0.178 0.000 1.107 413 L CA -0.575 54.253 54.840 -0.020 0.000 0.806 413 L CB 0.653 42.668 42.059 -0.073 0.000 1.146 413 L HN 0.547 nan 8.230 nan 0.000 0.447 414 H N 2.695 121.855 119.070 0.150 0.000 2.539 414 H HA 0.593 5.158 4.556 0.015 0.000 0.332 414 H C -1.096 174.280 175.328 0.080 0.000 1.031 414 H CA -0.501 55.634 56.048 0.145 0.000 1.206 414 H CB 1.426 31.280 29.762 0.154 0.000 1.446 414 H HN 0.240 nan 8.280 nan 0.000 0.496 415 L N 2.900 124.209 121.223 0.144 0.000 2.341 415 L HA 0.486 4.836 4.340 0.017 0.000 0.278 415 L C -0.151 176.789 176.870 0.117 0.000 1.005 415 L CA -0.256 54.640 54.840 0.093 0.000 0.818 415 L CB 2.030 44.099 42.059 0.017 0.000 1.259 415 L HN 0.654 nan 8.230 nan 0.000 0.418 416 T N 4.288 118.910 114.554 0.113 0.000 2.847 416 T HA 0.544 4.904 4.350 0.017 0.000 0.291 416 T C -2.639 172.118 174.700 0.095 0.000 0.998 416 T CA -1.089 61.074 62.100 0.105 0.000 0.967 416 T CB 1.849 70.779 68.868 0.103 0.000 0.954 416 T HN 0.279 nan 8.240 nan 0.000 0.441 417 P HA 0.517 nan 4.420 nan 0.000 0.281 417 P C 0.465 177.813 177.300 0.081 0.000 1.281 417 P CA -0.208 62.939 63.100 0.079 0.000 0.811 417 P CB 0.675 32.414 31.700 0.065 0.000 1.154 418 G N -1.605 107.257 108.800 0.103 0.000 2.291 418 G HA2 -0.083 3.887 3.960 0.017 0.000 0.271 418 G HA3 -0.083 3.887 3.960 0.017 0.000 0.271 418 G C -0.525 174.576 174.900 0.336 0.000 1.099 418 G CA -0.213 44.946 45.100 0.099 0.000 0.919 418 G HN 0.476 nan 8.290 nan 0.000 0.496 419 V N 0.940 121.078 119.914 0.374 0.000 2.540 419 V HA 0.846 4.976 4.120 0.017 0.000 0.302 419 V C 0.179 176.347 176.094 0.124 0.000 1.035 419 V CA 0.064 62.518 62.300 0.257 0.000 0.873 419 V CB 1.799 33.712 31.823 0.149 0.000 0.992 419 V HN 0.950 nan 8.190 nan 0.000 0.428 420 Q N 3.723 123.599 119.800 0.127 0.000 2.482 420 Q HA 0.554 4.904 4.340 0.017 0.000 0.286 420 Q C -0.469 175.632 176.000 0.169 0.000 1.007 420 Q CA -0.933 54.930 55.803 0.101 0.000 0.801 420 Q CB 1.852 30.379 28.738 -0.352 0.000 1.455 420 Q HN 0.382 nan 8.270 nan 0.000 0.398 421 L N -0.207 121.098 121.223 0.136 0.000 2.046 421 L HA -0.034 4.316 4.340 0.017 0.000 0.208 421 L C 0.588 177.454 176.870 -0.006 0.000 1.077 421 L CA 1.199 56.019 54.840 -0.033 0.000 0.747 421 L CB -0.235 41.707 42.059 -0.195 0.000 0.896 421 L HN 0.652 nan 8.230 nan 0.000 0.432 422 E N 0.400 120.596 120.200 -0.006 0.000 2.277 422 E HA 0.384 4.744 4.350 0.017 0.000 0.274 422 E C -0.198 176.422 176.600 0.033 0.000 1.022 422 E CA -0.295 56.108 56.400 0.003 0.000 0.853 422 E CB 1.434 31.129 29.700 -0.008 0.000 1.086 422 E HN 0.097 nan 8.360 nan 0.000 0.397 423 A N 1.423 124.271 122.820 0.047 0.000 2.520 423 A HA 0.473 4.803 4.320 0.017 0.000 0.235 423 A C 0.734 178.376 177.584 0.098 0.000 1.065 423 A CA 1.044 53.126 52.037 0.076 0.000 0.764 423 A CB 0.005 19.038 19.000 0.054 0.000 1.002 423 A HN 0.698 nan 8.150 nan 0.000 0.502 424 G N -0.672 108.219 108.800 0.152 0.000 2.350 424 G HA2 0.621 4.592 3.960 0.017 0.000 0.282 424 G HA3 0.621 4.592 3.960 0.017 0.000 0.282 424 G C -0.297 174.778 174.900 0.291 0.000 1.314 424 G CA 0.097 45.308 45.100 0.185 0.000 0.915 424 G HN 2.319 nan 8.290 nan 0.000 0.499 425 G N -1.009 107.964 108.800 0.288 0.000 2.554 425 G HA2 0.737 4.707 3.960 0.017 0.000 0.306 425 G HA3 0.737 4.707 3.960 0.017 0.000 0.306 425 G C -1.511 173.495 174.900 0.177 0.000 1.320 425 G CA 0.818 46.002 45.100 0.142 0.000 0.800 425 G HN 1.400 nan 8.290 nan 0.000 0.481 426 D N -1.941 118.488 120.400 0.047 0.000 2.592 426 D HA 0.277 4.927 4.640 0.017 0.000 0.259 426 D C 0.978 177.289 176.300 0.018 0.000 1.144 426 D CA -0.596 53.443 54.000 0.064 0.000 1.080 426 D CB 0.591 41.431 40.800 0.066 0.000 1.225 426 D HN 0.335 nan 8.370 nan 0.000 0.619 427 N N -0.416 118.294 118.700 0.017 0.000 2.515 427 N HA -0.060 4.690 4.740 0.017 0.000 0.185 427 N C 0.419 175.924 175.510 -0.009 0.000 1.109 427 N CA 0.354 53.407 53.050 0.005 0.000 0.903 427 N CB -0.020 38.471 38.487 0.007 0.000 0.969 427 N HN 0.440 nan 8.380 nan 0.000 0.450 428 L N -0.195 121.018 121.223 -0.017 0.000 3.083 428 L HA 0.414 4.764 4.340 0.017 0.000 0.286 428 L C 0.847 177.691 176.870 -0.043 0.000 1.307 428 L CA -0.240 54.583 54.840 -0.028 0.000 0.897 428 L CB 0.532 42.575 42.059 -0.026 0.000 1.306 428 L HN 0.233 nan 8.230 nan 0.000 0.569 429 G N -0.172 108.598 108.800 -0.050 0.000 2.176 429 G HA2 -0.340 3.630 3.960 0.017 0.000 0.253 429 G HA3 -0.340 3.630 3.960 0.017 0.000 0.253 429 G C 0.302 175.140 174.900 -0.103 0.000 0.979 429 G CA 0.186 45.247 45.100 -0.065 0.000 0.641 429 G HN 0.443 nan 8.290 nan 0.000 0.530 430 Q N 1.083 120.800 119.800 -0.139 0.000 2.364 430 Q HA 0.583 4.933 4.340 0.017 0.000 0.267 430 Q C 0.280 176.069 176.000 -0.350 0.000 0.999 430 Q CA 0.588 56.233 55.803 -0.265 0.000 0.886 430 Q CB 0.323 28.859 28.738 -0.336 0.000 1.243 430 Q HN 0.601 nan 8.270 nan 0.000 0.415 431 Q N 2.510 122.066 119.800 -0.407 0.000 2.375 431 Q HA 0.439 4.789 4.340 0.017 0.000 0.271 431 Q C -1.363 174.397 176.000 -0.400 0.000 1.074 431 Q CA -0.760 54.858 55.803 -0.309 0.000 0.808 431 Q CB 1.785 30.444 28.738 -0.133 0.000 1.327 431 Q HN 0.575 nan 8.270 nan 0.000 0.441 432 Y N 0.722 121.036 120.300 0.022 0.000 2.429 432 Y HA 0.449 5.010 4.550 0.018 0.000 0.342 432 Y C -0.298 175.624 175.900 0.037 0.000 1.004 432 Y CA -0.746 57.373 58.100 0.033 0.000 1.075 432 Y CB 1.930 40.414 38.460 0.040 0.000 1.214 432 Y HN 0.621 nan 8.280 nan 0.000 0.455 433 N N -0.553 118.280 118.700 0.221 0.000 2.405 433 N HA 0.579 5.329 4.740 0.017 0.000 0.285 433 N C -1.265 174.336 175.510 0.151 0.000 1.262 433 N CA -0.984 52.153 53.050 0.144 0.000 0.773 433 N CB 1.647 40.192 38.487 0.097 0.000 1.490 433 N HN 0.559 nan 8.380 nan 0.000 0.486 434 S N -0.145 115.622 115.700 0.112 0.000 2.632 434 S HA 0.375 4.855 4.470 0.017 0.000 0.271 434 S C -1.907 172.763 174.600 0.117 0.000 1.260 434 S CA -0.983 57.282 58.200 0.109 0.000 1.010 434 S CB 1.595 64.835 63.200 0.066 0.000 0.965 434 S HN 0.310 nan 8.310 nan 0.000 0.534 435 P HA -0.174 nan 4.420 nan 0.000 0.216 435 P C 1.621 178.980 177.300 0.099 0.000 1.150 435 P CA 1.314 64.498 63.100 0.140 0.000 0.843 435 P CB 0.016 31.814 31.700 0.163 0.000 0.787 436 Q N -0.255 119.588 119.800 0.071 0.000 2.119 436 Q HA -0.239 4.111 4.340 0.017 0.000 0.201 436 Q C 2.205 178.232 176.000 0.045 0.000 0.972 436 Q CA 1.571 57.404 55.803 0.050 0.000 0.847 436 Q CB -0.242 28.514 28.738 0.031 0.000 0.903 436 Q HN 0.085 nan 8.270 nan 0.000 0.433 437 E N -0.366 119.863 120.200 0.049 0.000 2.047 437 E HA -0.138 4.222 4.350 0.017 0.000 0.191 437 E C 1.829 178.457 176.600 0.046 0.000 0.987 437 E CA 1.637 58.061 56.400 0.041 0.000 0.799 437 E CB -0.261 29.466 29.700 0.045 0.000 0.752 437 E HN 0.222 nan 8.360 nan 0.000 0.449 438 V N 0.746 120.699 119.914 0.065 0.000 2.379 438 V HA -0.174 3.956 4.120 0.017 0.000 0.245 438 V C 2.255 178.390 176.094 0.068 0.000 1.044 438 V CA 1.413 63.754 62.300 0.068 0.000 1.036 438 V CB -0.357 31.521 31.823 0.091 0.000 0.664 438 V HN 0.340 nan 8.190 nan 0.000 0.453 439 I N 0.498 121.119 120.570 0.085 0.000 2.400 439 I HA 0.022 4.203 4.170 0.017 0.000 0.248 439 I C 2.463 178.616 176.117 0.059 0.000 1.109 439 I CA 1.767 63.126 61.300 0.097 0.000 1.425 439 I CB -1.812 36.269 38.000 0.136 0.000 1.094 439 I HN 0.345 nan 8.210 nan 0.000 0.425 440 G N 1.342 110.167 108.800 0.041 0.000 2.456 440 G HA2 -0.133 3.837 3.960 0.017 0.000 0.213 440 G HA3 -0.133 3.837 3.960 0.017 0.000 0.213 440 G C 1.634 176.534 174.900 0.001 0.000 1.215 440 G CA 0.256 45.363 45.100 0.011 0.000 0.805 440 G HN 0.165 nan 8.290 nan 0.000 0.537 441 K N 0.514 120.918 120.400 0.006 0.000 2.116 441 K HA 0.138 4.468 4.320 0.017 0.000 0.203 441 K C 2.273 178.869 176.600 -0.007 0.000 1.052 441 K CA 0.498 56.784 56.287 -0.002 0.000 0.952 441 K CB -0.177 32.325 32.500 0.002 0.000 0.729 441 K HN 0.223 nan 8.250 nan 0.000 0.446 442 R N -0.328 120.171 120.500 -0.001 0.000 2.334 442 R HA 0.128 4.478 4.340 0.017 0.000 0.216 442 R C 0.583 176.860 176.300 -0.038 0.000 0.905 442 R CA 0.522 56.613 56.100 -0.016 0.000 1.064 442 R CB 0.381 30.679 30.300 -0.003 0.000 1.046 442 R HN 0.328 nan 8.270 nan 0.000 0.508 443 G N 1.247 110.034 108.800 -0.022 0.000 2.153 443 G HA2 -0.313 3.657 3.960 0.017 0.000 0.252 443 G HA3 -0.313 3.657 3.960 0.017 0.000 0.252 443 G C 0.153 175.032 174.900 -0.036 0.000 0.994 443 G CA 0.570 45.650 45.100 -0.033 0.000 0.698 443 G HN 0.357 nan 8.290 nan 0.000 0.521 444 S N -0.928 114.779 115.700 0.010 0.000 2.600 444 S HA 0.463 4.943 4.470 0.017 0.000 0.265 444 S C 1.258 175.963 174.600 0.175 0.000 1.325 444 S CA 0.353 58.601 58.200 0.079 0.000 1.002 444 S CB 0.661 63.921 63.200 0.099 0.000 0.921 444 S HN 0.220 nan 8.310 nan 0.000 0.554 445 D N 0.828 121.375 120.400 0.245 0.000 2.323 445 D HA 0.295 4.945 4.640 0.017 0.000 0.218 445 D C 0.019 176.436 176.300 0.194 0.000 0.973 445 D CA 0.858 55.034 54.000 0.293 0.000 0.890 445 D CB 0.268 41.240 40.800 0.288 0.000 1.011 445 D HN 0.405 nan 8.370 nan 0.000 0.499 446 I N 1.549 122.197 120.570 0.130 0.000 2.569 446 I HA 0.248 4.429 4.170 0.017 0.000 0.290 446 I C -0.508 175.668 176.117 0.098 0.000 1.088 446 I CA -0.993 60.353 61.300 0.076 0.000 1.047 446 I CB 2.878 40.881 38.000 0.006 0.000 1.237 446 I HN -0.173 nan 8.210 nan 0.000 0.421 447 I N 4.259 124.890 120.570 0.101 0.000 2.428 447 I HA 0.581 4.761 4.170 0.017 0.000 0.296 447 I C -0.860 175.290 176.117 0.055 0.000 0.985 447 I CA -0.395 60.961 61.300 0.093 0.000 1.260 447 I CB 1.342 39.414 38.000 0.120 0.000 1.389 447 I HN 0.384 nan 8.210 nan 0.000 0.484 448 I N 6.395 126.994 120.570 0.047 0.000 2.362 448 I HA 0.444 4.624 4.170 0.017 0.000 0.289 448 I C -0.726 175.370 176.117 -0.035 0.000 0.994 448 I CA -0.782 60.528 61.300 0.016 0.000 1.158 448 I CB 1.830 39.863 38.000 0.055 0.000 1.315 448 I HN 0.386 nan 8.210 nan 0.000 0.451 449 V N 5.574 125.417 119.914 -0.118 0.000 2.577 449 V HA 0.552 4.682 4.120 0.017 0.000 0.303 449 V C 0.502 176.479 176.094 -0.195 0.000 1.042 449 V CA -0.330 61.829 62.300 -0.235 0.000 0.872 449 V CB 1.381 32.868 31.823 -0.560 0.000 0.998 449 V HN 0.940 nan 8.190 nan 0.000 0.423 450 G N 3.162 111.881 108.800 -0.135 0.000 2.534 450 G HA2 0.102 4.073 3.960 0.017 0.000 0.224 450 G HA3 0.102 4.073 3.960 0.017 0.000 0.224 450 G C 1.089 175.926 174.900 -0.105 0.000 1.822 450 G CA -0.119 44.922 45.100 -0.097 0.000 0.805 450 G HN 0.541 nan 8.290 nan 0.000 0.649 451 R N 0.408 120.872 120.500 -0.060 0.000 2.127 451 R HA -0.031 4.319 4.340 0.017 0.000 0.238 451 R C 2.660 178.904 176.300 -0.093 0.000 1.134 451 R CA 1.079 57.147 56.100 -0.053 0.000 0.975 451 R CB -0.510 29.786 30.300 -0.005 0.000 0.865 451 R HN 0.395 nan 8.270 nan 0.000 0.447 452 G N 0.798 109.493 108.800 -0.174 0.000 2.469 452 G HA2 -0.252 3.718 3.960 0.017 0.000 0.220 452 G HA3 -0.252 3.718 3.960 0.017 0.000 0.220 452 G C 1.343 176.222 174.900 -0.036 0.000 1.136 452 G CA 0.945 45.957 45.100 -0.147 0.000 0.759 452 G HN 0.230 nan 8.290 nan 0.000 0.562 453 I N 0.007 120.500 120.570 -0.129 0.000 2.685 453 I HA 0.086 4.266 4.170 0.017 0.000 0.251 453 I C 2.320 178.418 176.117 -0.032 0.000 1.102 453 I CA -0.075 61.199 61.300 -0.043 0.000 1.442 453 I CB -0.004 37.936 38.000 -0.099 0.000 1.194 453 I HN -0.032 nan 8.210 nan 0.000 0.448 454 I N 0.609 121.147 120.570 -0.054 0.000 2.286 454 I HA -0.214 3.966 4.170 0.017 0.000 0.248 454 I C 2.365 178.469 176.117 -0.022 0.000 1.115 454 I CA 1.557 62.834 61.300 -0.038 0.000 1.392 454 I CB -1.242 36.733 38.000 -0.041 0.000 1.065 454 I HN 0.126 nan 8.210 nan 0.000 0.418 455 S N 0.475 116.163 115.700 -0.019 0.000 2.527 455 S HA 0.216 4.696 4.470 0.017 0.000 0.222 455 S C 1.166 175.764 174.600 -0.004 0.000 0.985 455 S CA 0.137 58.330 58.200 -0.010 0.000 0.921 455 S CB -0.169 63.025 63.200 -0.011 0.000 0.772 455 S HN 0.452 nan 8.310 nan 0.000 0.529 456 A N 1.039 123.861 122.820 0.002 0.000 2.406 456 A HA 0.660 4.991 4.320 0.017 0.000 0.243 456 A C 1.549 179.135 177.584 0.003 0.000 1.082 456 A CA 0.264 52.306 52.037 0.010 0.000 0.786 456 A CB -0.019 18.997 19.000 0.027 0.000 1.029 456 A HN 0.331 nan 8.150 nan 0.000 0.495 457 A N 0.454 123.276 122.820 0.003 0.000 1.898 457 A HA 0.002 4.332 4.320 0.017 0.000 0.216 457 A C 0.942 178.525 177.584 -0.000 0.000 1.181 457 A CA 1.908 53.945 52.037 0.000 0.000 0.620 457 A CB -0.218 18.782 19.000 -0.000 0.000 0.819 457 A HN 0.784 nan 8.150 nan 0.000 0.442 458 D N -1.618 118.784 120.400 0.002 0.000 2.460 458 D HA 0.463 5.113 4.640 0.017 0.000 0.232 458 D C 0.798 177.101 176.300 0.005 0.000 1.079 458 D CA -0.450 53.550 54.000 0.001 0.000 0.864 458 D CB 0.834 41.635 40.800 0.001 0.000 1.048 458 D HN -0.003 nan 8.370 nan 0.000 0.523 459 R N 2.073 122.573 120.500 -0.001 0.000 2.115 459 R HA 0.021 4.371 4.340 0.017 0.000 0.226 459 R C 1.764 178.062 176.300 -0.002 0.000 1.100 459 R CA 0.510 56.609 56.100 -0.002 0.000 0.980 459 R CB -0.280 30.009 30.300 -0.018 0.000 0.875 459 R HN 0.402 nan 8.270 nan 0.000 0.445 460 L N 0.736 121.955 121.223 -0.008 0.000 2.005 460 L HA -0.104 4.247 4.340 0.017 0.000 0.207 460 L C 2.057 178.929 176.870 0.002 0.000 1.072 460 L CA 1.934 56.767 54.840 -0.011 0.000 0.744 460 L CB -0.583 41.466 42.059 -0.016 0.000 0.895 460 L HN 0.098 nan 8.230 nan 0.000 0.433 461 E N -0.005 120.198 120.200 0.005 0.000 2.118 461 E HA -0.191 4.169 4.350 0.017 0.000 0.195 461 E C 2.045 178.658 176.600 0.022 0.000 0.992 461 E CA 1.597 58.001 56.400 0.007 0.000 0.804 461 E CB -0.405 29.296 29.700 0.002 0.000 0.741 461 E HN 0.546 nan 8.360 nan 0.000 0.458 462 A N 0.984 123.828 122.820 0.041 0.000 1.858 462 A HA -0.070 4.260 4.320 0.017 0.000 0.216 462 A C 2.517 180.207 177.584 0.177 0.000 1.190 462 A CA 2.369 54.466 52.037 0.100 0.000 0.617 462 A CB -1.266 17.803 19.000 0.115 0.000 0.827 462 A HN 0.418 nan 8.150 nan 0.000 0.443 463 A N -0.540 122.345 122.820 0.108 0.000 1.917 463 A HA -0.213 4.118 4.320 0.017 0.000 0.219 463 A C 1.966 179.611 177.584 0.101 0.000 1.182 463 A CA 1.891 53.987 52.037 0.097 0.000 0.633 463 A CB -0.506 18.498 19.000 0.007 0.000 0.819 463 A HN 0.493 nan 8.150 nan 0.000 0.448 464 E N -0.472 119.761 120.200 0.054 0.000 2.077 464 E HA -0.171 4.189 4.350 0.017 0.000 0.193 464 E C 2.105 178.728 176.600 0.038 0.000 0.989 464 E CA 1.314 57.736 56.400 0.036 0.000 0.800 464 E CB -0.398 29.309 29.700 0.013 0.000 0.746 464 E HN 0.743 nan 8.360 nan 0.000 0.452 465 M N -0.590 119.017 119.600 0.012 0.000 2.117 465 M HA -0.185 4.305 4.480 0.017 0.000 0.262 465 M C 2.097 178.341 176.300 -0.094 0.000 1.065 465 M CA 1.439 56.697 55.300 -0.070 0.000 1.114 465 M CB -0.403 32.101 32.600 -0.159 0.000 1.361 465 M HN 0.102 nan 8.290 nan 0.000 0.408 466 Y N -0.319 119.994 120.300 0.021 0.000 2.263 466 Y HA -0.137 4.423 4.550 0.017 0.000 0.292 466 Y C 2.629 178.569 175.900 0.067 0.000 1.130 466 Y CA 1.456 59.577 58.100 0.035 0.000 1.179 466 Y CB -0.439 38.030 38.460 0.015 0.000 0.998 466 Y HN 0.168 nan 8.280 nan 0.000 0.532 467 R N 0.871 121.492 120.500 0.201 0.000 2.070 467 R HA -0.183 4.167 4.340 0.017 0.000 0.233 467 R C 1.998 178.422 176.300 0.207 0.000 1.137 467 R CA 1.862 58.065 56.100 0.170 0.000 0.945 467 R CB -0.136 30.218 30.300 0.089 0.000 0.845 467 R HN 0.244 nan 8.270 nan 0.000 0.430 468 K N -0.087 120.402 120.400 0.149 0.000 2.097 468 K HA -0.095 4.235 4.320 0.017 0.000 0.206 468 K C 2.126 178.833 176.600 0.178 0.000 1.049 468 K CA 1.334 57.722 56.287 0.168 0.000 0.933 468 K CB -0.143 32.413 32.500 0.092 0.000 0.717 468 K HN 0.245 nan 8.250 nan 0.000 0.442 469 A N 1.621 124.510 122.820 0.116 0.000 1.858 469 A HA -0.143 4.187 4.320 0.017 0.000 0.216 469 A C 2.399 180.077 177.584 0.156 0.000 1.190 469 A CA 1.972 54.066 52.037 0.096 0.000 0.617 469 A CB -0.778 18.237 19.000 0.024 0.000 0.827 469 A HN 0.336 nan 8.150 nan 0.000 0.443 470 A N -1.759 121.189 122.820 0.213 0.000 1.930 470 A HA -0.156 4.174 4.320 0.017 0.000 0.217 470 A C 2.130 179.899 177.584 0.310 0.000 1.175 470 A CA 1.272 53.456 52.037 0.244 0.000 0.627 470 A CB -0.814 18.339 19.000 0.256 0.000 0.815 470 A HN 0.841 nan 8.150 nan 0.000 0.443 471 W N 0.708 122.117 121.300 0.182 0.000 2.381 471 W HA -0.109 4.561 4.660 0.017 0.000 0.301 471 W C 1.673 178.332 176.519 0.232 0.000 1.205 471 W CA 1.725 59.219 57.345 0.247 0.000 1.285 471 W CB 0.013 29.588 29.460 0.192 0.000 1.133 471 W HN 0.348 nan 8.180 nan 0.000 0.521 472 E N 0.439 120.755 120.200 0.193 0.000 2.106 472 E HA -0.123 4.237 4.350 0.017 0.000 0.192 472 E C 2.256 178.839 176.600 -0.028 0.000 0.984 472 E CA 1.358 57.788 56.400 0.050 0.000 0.806 472 E CB -0.821 28.931 29.700 0.086 0.000 0.750 472 E HN 0.274 nan 8.360 nan 0.000 0.458 473 A N 0.599 123.436 122.820 0.029 0.000 1.902 473 A HA -0.214 4.116 4.320 0.017 0.000 0.217 473 A C 2.178 179.741 177.584 -0.035 0.000 1.181 473 A CA 1.554 53.598 52.037 0.010 0.000 0.623 473 A CB -0.842 18.194 19.000 0.060 0.000 0.818 473 A HN 0.390 nan 8.150 nan 0.000 0.443 474 Y N 0.572 120.769 120.300 -0.173 0.000 2.145 474 Y HA -0.166 4.394 4.550 0.016 0.000 0.286 474 Y C 1.877 177.535 175.900 -0.405 0.000 1.145 474 Y CA 1.823 59.737 58.100 -0.310 0.000 1.148 474 Y CB -0.461 37.758 38.460 -0.401 0.000 0.981 474 Y HN 0.189 nan 8.280 nan 0.000 0.507 475 L N -0.448 120.323 121.223 -0.754 0.000 2.079 475 L HA -0.255 4.095 4.340 0.017 0.000 0.210 475 L C 2.502 179.106 176.870 -0.443 0.000 1.081 475 L CA 1.711 56.118 54.840 -0.721 0.000 0.752 475 L CB -0.688 41.112 42.059 -0.432 0.000 0.896 475 L HN 0.232 nan 8.230 nan 0.000 0.433 476 S N -0.790 114.739 115.700 -0.286 0.000 2.387 476 S HA -0.150 4.331 4.470 0.017 0.000 0.226 476 S C 2.007 176.493 174.600 -0.189 0.000 1.026 476 S CA 0.918 59.008 58.200 -0.184 0.000 0.972 476 S CB -0.209 62.925 63.200 -0.110 0.000 0.814 476 S HN 0.374 nan 8.310 nan 0.000 0.477 477 R N 0.735 121.108 120.500 -0.212 0.000 2.115 477 R HA -0.009 4.341 4.340 0.017 0.000 0.230 477 R C 2.173 178.342 176.300 -0.217 0.000 1.111 477 R CA 1.011 57.008 56.100 -0.172 0.000 0.976 477 R CB -0.306 29.917 30.300 -0.127 0.000 0.870 477 R HN 0.329 nan 8.270 nan 0.000 0.445 478 L N -0.354 120.656 121.223 -0.354 0.000 2.131 478 L HA 0.251 4.601 4.340 0.017 0.000 0.206 478 L C 0.663 177.385 176.870 -0.247 0.000 1.087 478 L CA 1.797 56.420 54.840 -0.360 0.000 0.767 478 L CB 0.275 41.953 42.059 -0.636 0.000 0.917 478 L HN 0.361 nan 8.230 nan 0.000 0.441 479 G N 0.000 108.661 108.800 -0.231 0.000 5.446 479 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 479 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 479 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925