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 3ewx_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED RAFADIGNTV 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 0.000 176.299 176.300 -0.002 0.000 1.140 223 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 223 M CB 0.000 32.604 32.600 0.006 0.000 1.302 224 E N 1.934 122.124 120.200 -0.017 0.000 2.376 224 E HA 0.521 4.868 4.350 -0.006 0.000 0.266 224 E C -1.087 175.496 176.600 -0.027 0.000 1.009 224 E CA 0.413 56.800 56.400 -0.021 0.000 0.902 224 E CB 0.619 30.288 29.700 -0.051 0.000 0.972 224 E HN 0.572 nan 8.360 nan 0.000 0.439 225 L N 3.185 124.406 121.223 -0.003 0.000 2.331 225 L HA 0.393 4.730 4.340 -0.006 0.000 0.275 225 L C 0.381 177.247 176.870 -0.007 0.000 1.022 225 L CA -1.037 53.806 54.840 0.005 0.000 0.812 225 L CB 1.708 43.791 42.059 0.040 0.000 1.257 225 L HN 0.657 nan 8.230 nan 0.000 0.435 226 S N 0.643 116.343 115.700 0.001 0.000 2.580 226 S HA 0.126 4.592 4.470 -0.006 0.000 0.266 226 S C 1.054 175.722 174.600 0.114 0.000 1.354 226 S CA -0.211 58.010 58.200 0.035 0.000 1.008 226 S CB 0.244 63.497 63.200 0.090 0.000 0.898 226 S HN 0.470 nan 8.310 nan 0.000 0.555 227 F N 1.067 121.143 119.950 0.210 0.000 2.126 227 F HA -0.015 4.509 4.527 -0.005 0.000 0.299 227 F C 2.778 178.637 175.800 0.098 0.000 1.096 227 F CA 0.954 59.008 58.000 0.090 0.000 1.255 227 F CB -0.907 38.099 39.000 0.011 0.000 0.997 227 F HN 0.811 nan 8.300 nan 0.000 0.479 228 G N -0.409 108.574 108.800 0.305 0.000 2.422 228 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.218 228 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.218 228 G C 1.781 176.764 174.900 0.137 0.000 1.146 228 G CA 0.769 45.987 45.100 0.197 0.000 0.769 228 G HN 0.442 nan 8.290 nan 0.000 0.547 229 A N 0.764 123.659 122.820 0.125 0.000 1.897 229 A HA 0.108 4.425 4.320 -0.006 0.000 0.215 229 A C 2.405 180.041 177.584 0.086 0.000 1.181 229 A CA 1.313 53.402 52.037 0.087 0.000 0.620 229 A CB -0.321 18.719 19.000 0.066 0.000 0.821 229 A HN 0.321 nan 8.150 nan 0.000 0.443 230 R N -0.251 120.318 120.500 0.115 0.000 2.127 230 R HA -0.100 4.237 4.340 -0.006 0.000 0.238 230 R C 2.265 178.613 176.300 0.079 0.000 1.134 230 R CA 1.103 57.266 56.100 0.106 0.000 0.975 230 R CB -0.459 29.937 30.300 0.159 0.000 0.865 230 R HN 0.501 nan 8.270 nan 0.000 0.447 231 A N 1.095 123.970 122.820 0.091 0.000 2.070 231 A HA -0.167 4.150 4.320 -0.006 0.000 0.220 231 A C 1.436 179.043 177.584 0.039 0.000 1.159 231 A CA 1.283 53.356 52.037 0.060 0.000 0.656 231 A CB -0.137 18.906 19.000 0.071 0.000 0.800 231 A HN 0.342 nan 8.150 nan 0.000 0.453 232 E N -0.740 119.485 120.200 0.042 0.000 2.481 232 E HA 0.228 4.575 4.350 -0.006 0.000 0.198 232 E C -0.436 176.176 176.600 0.019 0.000 1.027 232 E CA -0.464 55.953 56.400 0.028 0.000 0.900 232 E CB 0.109 29.829 29.700 0.034 0.000 0.993 232 E HN 0.538 nan 8.360 nan 0.000 0.482 233 L N 2.007 123.241 121.223 0.018 0.000 2.514 233 L HA -0.018 4.318 4.340 -0.006 0.000 0.280 233 L C -1.338 175.530 176.870 -0.004 0.000 1.223 233 L CA -1.014 53.833 54.840 0.010 0.000 0.864 233 L CB 0.180 42.243 42.059 0.008 0.000 1.118 233 L HN -0.133 nan 8.230 nan 0.000 0.494 234 P HA -0.162 nan 4.420 nan 0.000 0.216 234 P C 0.793 178.082 177.300 -0.020 0.000 1.150 234 P CA 1.562 64.657 63.100 -0.007 0.000 0.843 234 P CB 0.139 31.839 31.700 0.001 0.000 0.787 235 R N -1.659 118.825 120.500 -0.027 0.000 2.388 235 R HA 0.192 4.528 4.340 -0.006 0.000 0.247 235 R C 0.451 176.700 176.300 -0.085 0.000 0.931 235 R CA -0.633 55.440 56.100 -0.047 0.000 1.082 235 R CB -0.381 29.897 30.300 -0.036 0.000 1.135 235 R HN 0.184 nan 8.270 nan 0.000 0.525 236 I N 1.564 122.091 120.570 -0.072 0.000 2.710 236 I HA -0.126 4.041 4.170 -0.006 0.000 0.286 236 I C 0.624 176.708 176.117 -0.055 0.000 1.181 236 I CA 0.092 61.344 61.300 -0.079 0.000 1.430 236 I CB 0.148 38.123 38.000 -0.042 0.000 1.367 236 I HN 0.129 nan 8.210 nan 0.000 0.577 237 H N 8.879 127.860 119.070 -0.150 0.000 2.652 237 H HA 0.195 4.747 4.556 -0.006 0.000 0.349 237 H C -1.936 173.350 175.328 -0.069 0.000 1.099 237 H CA -1.579 54.404 56.048 -0.108 0.000 1.417 237 H CB 1.387 31.065 29.762 -0.141 0.000 1.457 237 H HN 0.441 nan 8.280 nan 0.000 0.568 238 P HA -0.178 nan 4.420 nan 0.000 0.216 238 P C 1.648 179.017 177.300 0.114 0.000 1.150 238 P CA 0.868 63.946 63.100 -0.036 0.000 0.843 238 P CB 0.335 31.979 31.700 -0.094 0.000 0.787 239 V N 0.032 120.146 119.914 0.334 0.000 2.358 239 V HA -0.215 3.901 4.120 -0.006 0.000 0.246 239 V C 2.486 178.618 176.094 0.063 0.000 1.047 239 V CA 2.105 64.513 62.300 0.181 0.000 1.035 239 V CB -1.738 30.163 31.823 0.130 0.000 0.658 239 V HN 0.098 nan 8.190 nan 0.000 0.452 240 A N -0.582 122.268 122.820 0.049 0.000 1.902 240 A HA -0.247 4.069 4.320 -0.006 0.000 0.217 240 A C 2.562 180.139 177.584 -0.012 0.000 1.181 240 A CA 2.288 54.303 52.037 -0.036 0.000 0.623 240 A CB -0.774 18.178 19.000 -0.079 0.000 0.818 240 A HN 0.476 nan 8.150 nan 0.000 0.443 241 S N -0.583 115.127 115.700 0.017 0.000 2.356 241 S HA -0.202 4.265 4.470 -0.006 0.000 0.223 241 S C 2.130 176.741 174.600 0.018 0.000 1.032 241 S CA 1.902 60.112 58.200 0.016 0.000 1.005 241 S CB -0.319 62.890 63.200 0.014 0.000 0.867 241 S HN 0.625 nan 8.310 nan 0.000 0.449 242 K N 0.113 120.526 120.400 0.021 0.000 2.032 242 K HA -0.135 4.182 4.320 -0.006 0.000 0.209 242 K C 2.167 178.771 176.600 0.007 0.000 1.048 242 K CA 1.617 57.915 56.287 0.018 0.000 0.927 242 K CB -0.396 32.119 32.500 0.025 0.000 0.712 242 K HN 0.370 nan 8.250 nan 0.000 0.441 243 L N 1.548 122.767 121.223 -0.007 0.000 1.994 243 L HA -0.145 4.192 4.340 -0.006 0.000 0.208 243 L C 2.023 178.857 176.870 -0.060 0.000 1.071 243 L CA 1.596 56.416 54.840 -0.034 0.000 0.745 243 L CB -0.507 41.514 42.059 -0.063 0.000 0.892 243 L HN 0.240 nan 8.230 nan 0.000 0.431 244 L N -0.793 120.398 121.223 -0.053 0.000 2.079 244 L HA -0.217 4.119 4.340 -0.006 0.000 0.210 244 L C 2.780 179.673 176.870 0.037 0.000 1.081 244 L CA 1.361 56.179 54.840 -0.037 0.000 0.752 244 L CB -0.502 41.579 42.059 0.037 0.000 0.896 244 L HN 0.259 nan 8.230 nan 0.000 0.433 245 R N 0.006 120.531 120.500 0.042 0.000 2.075 245 R HA -0.163 4.174 4.340 -0.006 0.000 0.232 245 R C 2.263 178.594 176.300 0.051 0.000 1.126 245 R CA 1.634 57.771 56.100 0.061 0.000 0.963 245 R CB -0.513 29.813 30.300 0.044 0.000 0.858 245 R HN 0.325 nan 8.270 nan 0.000 0.435 246 L N -1.660 119.577 121.223 0.023 0.000 2.156 246 L HA 0.038 4.375 4.340 -0.006 0.000 0.208 246 L C 2.087 178.956 176.870 -0.002 0.000 1.095 246 L CA 1.474 56.323 54.840 0.015 0.000 0.770 246 L CB -0.567 41.503 42.059 0.019 0.000 0.914 246 L HN -0.004 nan 8.230 nan 0.000 0.439 247 M N -0.217 119.369 119.600 -0.023 0.000 2.080 247 M HA -0.230 4.246 4.480 -0.006 0.000 0.260 247 M C 2.537 178.889 176.300 0.087 0.000 1.068 247 M CA 2.265 57.542 55.300 -0.039 0.000 1.109 247 M CB -0.448 32.011 32.600 -0.236 0.000 1.342 247 M HN 0.429 nan 8.290 nan 0.000 0.405 248 Q N 0.709 120.639 119.800 0.217 0.000 2.050 248 Q HA -0.207 4.130 4.340 -0.006 0.000 0.202 248 Q C 1.965 178.047 176.000 0.136 0.000 0.980 248 Q CA 1.865 57.872 55.803 0.340 0.000 0.840 248 Q CB -0.096 28.838 28.738 0.327 0.000 0.898 248 Q HN 0.366 nan 8.270 nan 0.000 0.424 249 K N -0.021 120.419 120.400 0.065 0.000 2.057 249 K HA -0.171 4.146 4.320 -0.006 0.000 0.207 249 K C 1.325 177.895 176.600 -0.051 0.000 1.049 249 K CA 1.569 57.868 56.287 0.020 0.000 0.931 249 K CB 0.063 32.577 32.500 0.022 0.000 0.714 249 K HN 0.074 nan 8.250 nan 0.000 0.440 250 K N 0.375 120.714 120.400 -0.103 0.000 2.374 250 K HA 0.053 4.370 4.320 -0.006 0.000 0.196 250 K C -0.601 175.785 176.600 -0.356 0.000 1.023 250 K CA 0.163 56.355 56.287 -0.158 0.000 1.103 250 K CB 0.554 32.999 32.500 -0.092 0.000 0.848 250 K HN 0.185 nan 8.250 nan 0.000 0.528 251 E N 1.164 120.984 120.200 -0.633 0.000 2.252 251 E HA -0.199 4.148 4.350 -0.006 0.000 0.218 251 E C -0.658 175.222 176.600 -1.199 0.000 1.253 251 E CA 0.573 56.016 56.400 -1.595 0.000 0.705 251 E CB -1.424 27.512 29.700 -1.273 0.000 1.172 251 E HN 0.167 nan 8.360 nan 0.000 0.369 252 T N 0.682 114.869 114.554 -0.611 0.000 2.971 252 T HA 0.404 4.751 4.350 -0.006 0.000 0.304 252 T C -0.522 174.231 174.700 0.088 0.000 1.038 252 T CA -0.628 61.399 62.100 -0.122 0.000 1.007 252 T CB 0.835 69.646 68.868 -0.095 0.000 1.055 252 T HN 0.259 nan 8.240 nan 0.000 0.451 253 N N 4.612 123.449 118.700 0.228 0.000 2.497 253 N HA 0.199 4.936 4.740 -0.006 0.000 0.284 253 N C -0.714 174.851 175.510 0.092 0.000 1.459 253 N CA -0.506 52.604 53.050 0.101 0.000 0.899 253 N CB 0.243 38.808 38.487 0.130 0.000 1.316 253 N HN 0.410 nan 8.380 nan 0.000 0.500 254 L N 0.606 121.873 121.223 0.072 0.000 2.282 254 L HA 0.532 4.869 4.340 -0.006 0.000 0.288 254 L C -0.800 176.071 176.870 0.002 0.000 1.033 254 L CA -0.866 54.005 54.840 0.051 0.000 0.807 254 L CB 1.325 43.420 42.059 0.061 0.000 1.209 254 L HN 0.285 nan 8.230 nan 0.000 0.423 255 C N 6.656 125.956 119.300 -0.000 0.000 2.281 255 C HA 0.572 5.029 4.460 -0.006 0.000 0.325 255 C C -0.135 174.820 174.990 -0.058 0.000 1.282 255 C CA -1.029 57.981 59.018 -0.013 0.000 1.640 255 C CB -0.024 27.745 27.740 0.048 0.000 2.288 255 C HN 0.871 nan 8.230 nan 0.000 0.507 256 L N 6.002 127.158 121.223 -0.110 0.000 2.360 256 L HA 0.370 4.707 4.340 -0.006 0.000 0.276 256 L C 0.522 177.316 176.870 -0.127 0.000 1.121 256 L CA 0.921 55.679 54.840 -0.137 0.000 0.845 256 L CB 1.243 43.193 42.059 -0.182 0.000 1.143 256 L HN 0.764 nan 8.230 nan 0.000 0.452 257 S N 4.670 120.298 115.700 -0.120 0.000 2.473 257 S HA 0.573 5.040 4.470 -0.006 0.000 0.312 257 S C 0.348 174.885 174.600 -0.105 0.000 1.087 257 S CA -0.423 57.703 58.200 -0.123 0.000 1.077 257 S CB -0.087 63.058 63.200 -0.093 0.000 1.065 257 S HN 0.869 nan 8.310 nan 0.000 0.510 258 A N 4.635 127.386 122.820 -0.114 0.000 3.037 258 A HA 0.264 4.581 4.320 -0.006 0.000 0.272 258 A C -0.125 177.429 177.584 -0.050 0.000 1.723 258 A CA -0.483 51.503 52.037 -0.085 0.000 1.413 258 A CB -0.278 18.668 19.000 -0.090 0.000 1.112 258 A HN 0.718 nan 8.150 nan 0.000 0.606 259 D N 1.899 122.283 120.400 -0.026 0.000 2.631 259 D HA 0.315 4.951 4.640 -0.006 0.000 0.227 259 D C 0.143 176.445 176.300 0.003 0.000 1.146 259 D CA 0.387 54.397 54.000 0.017 0.000 1.009 259 D CB 0.604 41.429 40.800 0.041 0.000 1.057 259 D HN 0.384 nan 8.370 nan 0.000 0.509 260 V N -1.478 118.435 119.914 -0.002 0.000 3.074 260 V HA 0.611 4.727 4.120 -0.006 0.000 0.314 260 V C 0.929 177.025 176.094 0.003 0.000 1.117 260 V CA -0.829 61.469 62.300 -0.004 0.000 1.014 260 V CB 1.992 33.808 31.823 -0.012 0.000 1.057 260 V HN 0.136 nan 8.190 nan 0.000 0.438 261 S N 1.685 117.388 115.700 0.005 0.000 2.524 261 S HA 0.423 4.890 4.470 -0.006 0.000 0.215 261 S C 0.280 174.891 174.600 0.018 0.000 0.986 261 S CA -0.134 58.074 58.200 0.014 0.000 0.911 261 S CB -0.390 62.818 63.200 0.013 0.000 0.805 261 S HN 0.630 nan 8.310 nan 0.000 0.501 262 L N 1.624 122.852 121.223 0.009 0.000 2.313 262 L HA 0.618 4.955 4.340 -0.006 0.000 0.283 262 L C 1.384 178.253 176.870 -0.002 0.000 1.013 262 L CA -0.574 54.270 54.840 0.006 0.000 0.816 262 L CB 1.545 43.604 42.059 0.001 0.000 1.236 262 L HN 0.187 nan 8.230 nan 0.000 0.419 263 A N 3.213 126.030 122.820 -0.005 0.000 1.917 263 A HA -0.238 4.079 4.320 -0.006 0.000 0.219 263 A C 2.255 179.825 177.584 -0.023 0.000 1.182 263 A CA 1.977 54.000 52.037 -0.022 0.000 0.633 263 A CB -0.370 18.606 19.000 -0.041 0.000 0.819 263 A HN 0.876 nan 8.150 nan 0.000 0.448 264 R N -0.165 120.325 120.500 -0.017 0.000 2.096 264 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 264 R C 2.133 178.427 176.300 -0.011 0.000 1.127 264 R CA 1.922 58.014 56.100 -0.014 0.000 0.968 264 R CB -0.352 29.942 30.300 -0.010 0.000 0.861 264 R HN 0.725 nan 8.270 nan 0.000 0.440 265 E N -0.380 119.814 120.200 -0.011 0.000 2.072 265 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 265 E C 1.813 178.403 176.600 -0.017 0.000 0.985 265 E CA 1.051 57.443 56.400 -0.012 0.000 0.801 265 E CB -0.106 29.587 29.700 -0.012 0.000 0.750 265 E HN 0.267 nan 8.360 nan 0.000 0.452 266 L N 1.010 122.222 121.223 -0.019 0.000 2.013 266 L HA -0.217 4.120 4.340 -0.006 0.000 0.212 266 L C 2.074 178.936 176.870 -0.013 0.000 1.073 266 L CA 1.777 56.603 54.840 -0.024 0.000 0.753 266 L CB -0.456 41.586 42.059 -0.029 0.000 0.890 266 L HN 0.216 nan 8.230 nan 0.000 0.432 267 L N -1.246 119.974 121.223 -0.006 0.000 2.109 267 L HA -0.159 4.178 4.340 -0.006 0.000 0.207 267 L C 2.640 179.525 176.870 0.025 0.000 1.086 267 L CA 1.085 55.934 54.840 0.016 0.000 0.760 267 L CB -0.556 41.506 42.059 0.005 0.000 0.910 267 L HN 0.394 nan 8.230 nan 0.000 0.437 268 Q N -0.056 119.748 119.800 0.008 0.000 2.119 268 Q HA -0.162 4.175 4.340 -0.006 0.000 0.201 268 Q C 2.381 178.377 176.000 -0.005 0.000 0.972 268 Q CA 1.203 57.010 55.803 0.007 0.000 0.847 268 Q CB -0.072 28.666 28.738 -0.001 0.000 0.903 268 Q HN 0.508 nan 8.270 nan 0.000 0.433 269 L N 0.046 121.257 121.223 -0.020 0.000 2.017 269 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 269 L C 2.511 179.341 176.870 -0.065 0.000 1.073 269 L CA 1.021 55.832 54.840 -0.047 0.000 0.745 269 L CB -0.567 41.457 42.059 -0.058 0.000 0.894 269 L HN 0.213 nan 8.230 nan 0.000 0.432 270 A N -0.379 122.421 122.820 -0.033 0.000 1.933 270 A HA -0.281 4.036 4.320 -0.006 0.000 0.218 270 A C 1.979 179.621 177.584 0.097 0.000 1.175 270 A CA 2.157 54.191 52.037 -0.005 0.000 0.628 270 A CB -0.559 18.525 19.000 0.141 0.000 0.814 270 A HN 0.429 nan 8.150 nan 0.000 0.444 271 D N -0.347 120.119 120.400 0.109 0.000 2.103 271 D HA 0.026 4.663 4.640 -0.006 0.000 0.199 271 D C 2.098 178.357 176.300 -0.067 0.000 0.978 271 D CA 1.594 55.685 54.000 0.153 0.000 0.829 271 D CB -0.256 40.637 40.800 0.155 0.000 0.981 271 D HN 0.297 nan 8.370 nan 0.000 0.464 272 A N -0.357 122.426 122.820 -0.061 0.000 1.930 272 A HA -0.027 4.289 4.320 -0.006 0.000 0.217 272 A C 1.971 179.466 177.584 -0.148 0.000 1.175 272 A CA 0.915 52.896 52.037 -0.093 0.000 0.627 272 A CB -0.380 18.590 19.000 -0.051 0.000 0.815 272 A HN 0.304 nan 8.150 nan 0.000 0.443 273 L N -0.595 120.535 121.223 -0.156 0.000 2.585 273 L HA 0.214 4.551 4.340 -0.006 0.000 0.226 273 L C 2.437 179.173 176.870 -0.222 0.000 1.113 273 L CA 0.890 55.630 54.840 -0.167 0.000 0.876 273 L CB -0.645 41.324 42.059 -0.150 0.000 1.072 273 L HN 0.348 nan 8.230 nan 0.000 0.468 274 G N 1.087 109.723 108.800 -0.275 0.000 2.476 274 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.218 274 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.218 274 G C -0.652 174.224 174.900 -0.040 0.000 1.164 274 G CA 0.766 45.790 45.100 -0.126 0.000 0.768 274 G HN 0.300 nan 8.290 nan 0.000 0.560 275 P HA 0.047 nan 4.420 nan 0.000 0.225 275 P C 1.767 179.039 177.300 -0.046 0.000 1.148 275 P CA 1.121 64.190 63.100 -0.052 0.000 0.779 275 P CB 0.184 31.836 31.700 -0.080 0.000 0.780 276 S N -0.782 114.872 115.700 -0.077 0.000 2.548 276 S HA 0.145 4.612 4.470 -0.006 0.000 0.215 276 S C 1.026 175.591 174.600 -0.059 0.000 0.976 276 S CA -0.093 58.068 58.200 -0.066 0.000 0.908 276 S CB -0.486 62.678 63.200 -0.061 0.000 0.781 276 S HN 0.188 nan 8.310 nan 0.000 0.519 277 I N -1.627 118.903 120.570 -0.067 0.000 2.740 277 I HA 0.469 4.636 4.170 -0.006 0.000 0.303 277 I C 0.941 177.056 176.117 -0.003 0.000 1.044 277 I CA -1.245 60.010 61.300 -0.074 0.000 1.064 277 I CB 1.662 39.544 38.000 -0.196 0.000 1.249 277 I HN 0.100 nan 8.210 nan 0.000 0.433 278 C N 2.745 122.048 119.300 0.004 0.000 2.673 278 C HA 0.527 4.984 4.460 -0.006 0.000 0.264 278 C C 0.457 175.517 174.990 0.115 0.000 1.304 278 C CA -0.277 58.771 59.018 0.050 0.000 1.727 278 C CB -0.632 27.096 27.740 -0.021 0.000 1.932 278 C HN 0.867 nan 8.230 nan 0.000 0.563 279 M N 0.609 120.247 119.600 0.063 0.000 2.426 279 M HA 0.515 4.992 4.480 -0.006 0.000 0.289 279 M C -2.443 173.830 176.300 -0.043 0.000 1.168 279 M CA -0.564 54.801 55.300 0.110 0.000 0.933 279 M CB 1.983 34.645 32.600 0.104 0.000 1.750 279 M HN 0.262 nan 8.290 nan 0.000 0.494 280 L N 4.039 125.263 121.223 0.003 0.000 2.349 280 L HA 0.602 4.939 4.340 -0.006 0.000 0.278 280 L C -1.192 175.690 176.870 0.020 0.000 0.996 280 L CA -0.399 54.375 54.840 -0.110 0.000 0.825 280 L CB 1.431 43.334 42.059 -0.260 0.000 1.243 280 L HN 0.746 nan 8.230 nan 0.000 0.412 281 K N 3.295 123.648 120.400 -0.078 0.000 2.185 281 K HA 0.513 4.829 4.320 -0.006 0.000 0.269 281 K C -0.675 175.764 176.600 -0.268 0.000 0.987 281 K CA -0.436 55.712 56.287 -0.232 0.000 0.865 281 K CB 1.224 33.505 32.500 -0.365 0.000 1.090 281 K HN 0.700 nan 8.250 nan 0.000 0.450 282 T N 0.301 114.685 114.554 -0.284 0.000 2.918 282 T HA 0.340 4.687 4.350 -0.006 0.000 0.286 282 T C -0.415 174.056 174.700 -0.382 0.000 1.026 282 T CA -0.854 61.118 62.100 -0.213 0.000 1.031 282 T CB 1.167 70.020 68.868 -0.024 0.000 1.046 282 T HN 0.518 nan 8.240 nan 0.000 0.479 283 H N 2.626 121.610 119.070 -0.144 0.000 2.632 283 H HA 0.299 4.851 4.556 -0.006 0.000 0.258 283 H C 1.341 176.554 175.328 -0.191 0.000 1.278 283 H CA -0.486 55.461 56.048 -0.167 0.000 1.352 283 H CB 1.151 30.827 29.762 -0.143 0.000 1.418 283 H HN 0.638 nan 8.280 nan 0.000 0.513 284 V N -0.152 119.659 119.914 -0.171 0.000 2.913 284 V HA -0.140 3.977 4.120 -0.006 0.000 0.260 284 V C 1.563 177.335 176.094 -0.535 0.000 1.098 284 V CA 1.513 63.601 62.300 -0.353 0.000 1.121 284 V CB -0.161 31.372 31.823 -0.483 0.000 0.714 284 V HN 0.486 nan 8.190 nan 0.000 0.487 285 D N 1.792 121.914 120.400 -0.463 0.000 2.363 285 D HA -0.095 4.542 4.640 -0.006 0.000 0.226 285 D C 1.597 177.889 176.300 -0.014 0.000 1.020 285 D CA 1.111 55.013 54.000 -0.165 0.000 0.892 285 D CB -0.314 40.478 40.800 -0.013 0.000 0.900 285 D HN 0.739 nan 8.370 nan 0.000 0.531 286 I N -3.238 117.312 120.570 -0.033 0.000 4.018 286 I HA 0.242 4.409 4.170 -0.006 0.000 0.337 286 I C 0.238 176.372 176.117 0.027 0.000 1.327 286 I CA -0.513 60.786 61.300 -0.002 0.000 1.100 286 I CB 0.133 38.118 38.000 -0.026 0.000 1.025 286 I HN -0.237 nan 8.210 nan 0.000 0.396 287 L N 3.063 124.310 121.223 0.040 0.000 2.456 287 L HA 0.183 4.520 4.340 -0.006 0.000 0.277 287 L C 0.924 177.869 176.870 0.125 0.000 1.124 287 L CA -0.099 54.790 54.840 0.082 0.000 0.880 287 L CB 0.312 42.445 42.059 0.124 0.000 1.192 287 L HN 0.238 nan 8.230 nan 0.000 0.463 288 N N 2.029 120.781 118.700 0.087 0.000 2.289 288 N HA -0.128 4.609 4.740 -0.006 0.000 0.184 288 N C 0.505 176.078 175.510 0.105 0.000 1.016 288 N CA 0.998 54.100 53.050 0.086 0.000 0.872 288 N CB 0.021 38.539 38.487 0.052 0.000 0.973 288 N HN 0.649 nan 8.380 nan 0.000 0.433 289 D N -1.105 119.356 120.400 0.101 0.000 2.788 289 D HA 0.010 4.647 4.640 -0.006 0.000 0.289 289 D C -0.197 176.154 176.300 0.085 0.000 1.340 289 D CA -0.775 53.273 54.000 0.080 0.000 0.831 289 D CB -1.248 39.570 40.800 0.029 0.000 1.103 289 D HN 0.007 nan 8.370 nan 0.000 0.476 290 F N 2.813 122.792 119.950 0.049 0.000 2.623 290 F HA 0.291 4.814 4.527 -0.007 0.000 0.383 290 F C 0.323 176.159 175.800 0.060 0.000 1.077 290 F CA 0.478 58.513 58.000 0.058 0.000 1.268 290 F CB 0.616 39.724 39.000 0.180 0.000 1.053 290 F HN 0.109 nan 8.300 nan 0.000 0.571 291 T N 3.692 117.627 114.554 -1.032 0.000 2.864 291 T HA 0.376 4.723 4.350 -0.006 0.000 0.299 291 T C 0.623 174.588 174.700 -1.225 0.000 1.166 291 T CA -0.962 60.580 62.100 -0.931 0.000 1.007 291 T CB 1.197 69.851 68.868 -0.356 0.000 1.219 291 T HN 0.650 nan 8.240 nan 0.000 0.506 292 L N 0.361 121.215 121.223 -0.615 0.000 2.191 292 L HA 0.010 4.346 4.340 -0.006 0.000 0.212 292 L C 2.355 179.076 176.870 -0.249 0.000 1.103 292 L CA 1.528 56.191 54.840 -0.294 0.000 0.769 292 L CB -0.487 41.582 42.059 0.016 0.000 0.908 292 L HN 0.823 nan 8.230 nan 0.000 0.438 293 D N -0.388 119.874 120.400 -0.229 0.000 2.144 293 D HA -0.154 4.483 4.640 -0.006 0.000 0.199 293 D C 2.143 178.328 176.300 -0.190 0.000 0.984 293 D CA 0.831 54.735 54.000 -0.161 0.000 0.834 293 D CB 0.221 40.947 40.800 -0.123 0.000 0.955 293 D HN 0.013 nan 8.370 nan 0.000 0.465 294 V N 0.459 120.204 119.914 -0.281 0.000 2.332 294 V HA -0.258 3.858 4.120 -0.006 0.000 0.248 294 V C 2.407 178.350 176.094 -0.251 0.000 1.055 294 V CA 1.283 63.432 62.300 -0.251 0.000 1.038 294 V CB -0.411 31.237 31.823 -0.293 0.000 0.651 294 V HN 0.348 nan 8.190 nan 0.000 0.450 295 M N -0.254 119.130 119.600 -0.359 0.000 2.175 295 M HA -0.148 4.328 4.480 -0.006 0.000 0.264 295 M C 2.174 178.381 176.300 -0.156 0.000 1.063 295 M CA 1.615 56.687 55.300 -0.380 0.000 1.119 295 M CB -1.183 31.011 32.600 -0.676 0.000 1.377 295 M HN 0.375 nan 8.290 nan 0.000 0.415 296 K N 0.503 120.836 120.400 -0.111 0.000 2.026 296 K HA -0.178 4.138 4.320 -0.006 0.000 0.208 296 K C 1.706 178.279 176.600 -0.046 0.000 1.048 296 K CA 1.249 57.510 56.287 -0.044 0.000 0.929 296 K CB 0.096 32.572 32.500 -0.040 0.000 0.713 296 K HN 0.215 nan 8.250 nan 0.000 0.439 297 E N 0.957 121.118 120.200 -0.065 0.000 2.110 297 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 297 E C 2.049 178.635 176.600 -0.023 0.000 0.988 297 E CA 0.709 57.082 56.400 -0.045 0.000 0.804 297 E CB -0.263 29.407 29.700 -0.050 0.000 0.745 297 E HN 0.250 nan 8.360 nan 0.000 0.458 298 L N 1.052 122.257 121.223 -0.029 0.000 2.046 298 L HA -0.111 4.226 4.340 -0.006 0.000 0.208 298 L C 2.217 179.104 176.870 0.029 0.000 1.077 298 L CA 1.287 56.145 54.840 0.029 0.000 0.747 298 L CB -0.419 41.641 42.059 0.002 0.000 0.896 298 L HN 0.029 nan 8.230 nan 0.000 0.432 299 I N -1.083 119.490 120.570 0.006 0.000 2.226 299 I HA -0.324 3.843 4.170 -0.006 0.000 0.245 299 I C 2.207 178.279 176.117 -0.075 0.000 1.100 299 I CA 1.690 62.983 61.300 -0.011 0.000 1.374 299 I CB -0.631 37.389 38.000 0.034 0.000 1.057 299 I HN 0.270 nan 8.210 nan 0.000 0.413 300 T N 1.270 115.789 114.554 -0.058 0.000 2.720 300 T HA -0.169 4.178 4.350 -0.006 0.000 0.268 300 T C 1.908 176.533 174.700 -0.124 0.000 1.037 300 T CA 1.371 63.423 62.100 -0.081 0.000 1.144 300 T CB -0.322 68.512 68.868 -0.056 0.000 0.864 300 T HN 0.256 nan 8.240 nan 0.000 0.444 301 L N 0.584 121.760 121.223 -0.079 0.000 2.056 301 L HA -0.044 4.292 4.340 -0.006 0.000 0.207 301 L C 3.057 179.756 176.870 -0.285 0.000 1.078 301 L CA 1.127 55.940 54.840 -0.044 0.000 0.749 301 L CB -0.681 41.500 42.059 0.203 0.000 0.901 301 L HN 0.236 nan 8.230 nan 0.000 0.433 302 A N -0.079 122.402 122.820 -0.566 0.000 1.902 302 A HA -0.133 4.184 4.320 -0.006 0.000 0.217 302 A C 1.492 178.675 177.584 -0.669 0.000 1.181 302 A CA 1.069 52.328 52.037 -1.297 0.000 0.623 302 A CB -0.288 18.247 19.000 -0.775 0.000 0.818 302 A HN 0.269 nan 8.150 nan 0.000 0.443 306 E N 0.408 120.590 120.200 -0.031 0.000 2.484 306 E HA -0.153 4.193 4.350 -0.006 0.000 0.181 306 E C -1.045 175.610 176.600 0.092 0.000 1.458 306 E CA 0.777 57.162 56.400 -0.025 0.000 0.667 306 E CB -1.704 28.009 29.700 0.022 0.000 1.125 306 E HN 0.350 nan 8.360 nan 0.000 0.384 307 F N -1.486 118.495 119.950 0.052 0.000 2.626 307 F HA 0.707 5.231 4.527 -0.005 0.000 0.311 307 F C -0.601 175.229 175.800 0.051 0.000 1.088 307 F CA -1.520 56.505 58.000 0.041 0.000 0.949 307 F CB 1.018 40.045 39.000 0.045 0.000 1.322 307 F HN -0.075 nan 8.300 nan 0.000 0.461 308 L N 2.459 123.861 121.223 0.299 0.000 2.421 308 L HA 0.525 4.861 4.340 -0.006 0.000 0.263 308 L C -0.373 176.718 176.870 0.368 0.000 1.122 308 L CA -0.927 54.047 54.840 0.224 0.000 0.804 308 L CB 1.565 43.704 42.059 0.134 0.000 1.150 308 L HN 0.606 nan 8.230 nan 0.000 0.457 309 I N 1.845 122.600 120.570 0.309 0.000 2.354 309 I HA 0.241 4.407 4.170 -0.006 0.000 0.292 309 I C -0.862 175.470 176.117 0.359 0.000 0.989 309 I CA -0.273 61.247 61.300 0.367 0.000 1.188 309 I CB 1.563 39.808 38.000 0.407 0.000 1.342 309 I HN 0.297 nan 8.210 nan 0.000 0.457 310 F N 6.930 126.963 119.950 0.139 0.000 2.445 310 F HA 0.461 4.984 4.527 -0.006 0.000 0.348 310 F C -0.234 175.597 175.800 0.051 0.000 1.125 310 F CA -1.496 56.538 58.000 0.055 0.000 0.983 310 F CB 1.159 40.157 39.000 -0.003 0.000 1.198 310 F HN 0.394 nan 8.300 nan 0.000 0.436 311 E N 3.997 124.302 120.200 0.176 0.000 2.130 311 E HA 0.142 4.489 4.350 -0.006 0.000 0.284 311 E C -0.858 175.568 176.600 -0.290 0.000 1.018 311 E CA -0.039 56.318 56.400 -0.070 0.000 0.817 311 E CB 0.570 30.285 29.700 0.026 0.000 1.078 311 E HN 0.496 nan 8.360 nan 0.000 0.396 312 D N 3.948 123.958 120.400 -0.650 0.000 2.845 312 D HA 0.052 4.689 4.640 -0.006 0.000 0.235 312 D C 0.686 176.843 176.300 -0.239 0.000 1.158 312 D CA -0.102 53.524 54.000 -0.623 0.000 0.990 312 D CB -0.002 40.222 40.800 -0.960 0.000 1.094 312 D HN 0.364 nan 8.370 nan 0.000 0.486 313 R N 1.925 122.275 120.500 -0.251 0.000 2.240 313 R HA 0.187 4.524 4.340 -0.006 0.000 0.203 313 R C 0.886 176.957 176.300 -0.383 0.000 1.011 313 R CA 1.042 56.907 56.100 -0.393 0.000 1.007 313 R CB -0.525 29.304 30.300 -0.785 0.000 0.911 313 R HN 0.142 nan 8.270 nan 0.000 0.468 314 A N 0.032 122.710 122.820 -0.236 0.000 2.560 314 A HA -0.209 4.108 4.320 -0.006 0.000 0.299 314 A C -0.392 177.180 177.584 -0.019 0.000 1.484 314 A CA 0.618 52.584 52.037 -0.118 0.000 0.749 314 A CB -2.679 16.306 19.000 -0.025 0.000 1.072 314 A HN 0.338 nan 8.150 nan 0.000 0.426 315 F N -1.420 118.547 119.950 0.028 0.000 2.635 315 F HA 0.235 4.760 4.527 -0.003 0.000 0.379 315 F C 1.244 177.105 175.800 0.102 0.000 1.094 315 F CA 1.678 59.703 58.000 0.043 0.000 1.300 315 F CB 0.627 39.612 39.000 -0.024 0.000 1.035 315 F HN 0.952 nan 8.300 nan 0.000 0.581 316 A N 2.374 125.366 122.820 0.287 0.000 3.367 316 A HA 0.319 4.636 4.320 -0.006 0.000 0.208 316 A C -0.781 176.888 177.584 0.143 0.000 1.043 316 A CA -0.457 51.710 52.037 0.216 0.000 1.079 316 A CB -0.221 18.907 19.000 0.214 0.000 1.314 316 A HN 0.640 nan 8.150 nan 0.000 0.668 317 D N -0.143 120.340 120.400 0.138 0.000 2.744 317 D HA 0.479 5.115 4.640 -0.006 0.000 0.304 317 D C 0.070 176.411 176.300 0.069 0.000 1.179 317 D CA -0.329 53.728 54.000 0.095 0.000 1.024 317 D CB 1.679 42.543 40.800 0.106 0.000 1.453 317 D HN 0.516 nan 8.370 nan 0.000 0.529 318 I N -1.222 119.377 120.570 0.049 0.000 2.938 318 I HA 0.361 4.528 4.170 -0.006 0.000 0.285 318 I C 1.495 177.624 176.117 0.019 0.000 1.182 318 I CA -0.147 61.170 61.300 0.029 0.000 1.388 318 I CB 0.616 38.630 38.000 0.023 0.000 1.390 318 I HN 0.399 nan 8.210 nan 0.000 0.600 319 G N 3.223 112.024 108.800 0.002 0.000 2.469 319 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.219 319 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.219 319 G C 1.326 176.217 174.900 -0.015 0.000 1.150 319 G CA 1.125 46.214 45.100 -0.017 0.000 0.763 319 G HN 0.935 nan 8.290 nan 0.000 0.561 320 N N -0.127 118.571 118.700 -0.003 0.000 2.223 320 N HA -0.108 4.628 4.740 -0.006 0.000 0.185 320 N C 2.077 177.593 175.510 0.010 0.000 1.016 320 N CA 1.676 54.726 53.050 0.000 0.000 0.863 320 N CB -0.028 38.461 38.487 0.004 0.000 0.983 320 N HN 0.263 nan 8.380 nan 0.000 0.429 321 T N 0.764 115.331 114.554 0.023 0.000 2.809 321 T HA -0.068 4.279 4.350 -0.006 0.000 0.260 321 T C 2.066 176.800 174.700 0.057 0.000 1.039 321 T CA 1.375 63.502 62.100 0.045 0.000 1.141 321 T CB -0.290 68.612 68.868 0.058 0.000 0.869 321 T HN 0.302 nan 8.240 nan 0.000 0.437 322 V N 0.837 120.774 119.914 0.039 0.000 2.490 322 V HA -0.080 4.036 4.120 -0.006 0.000 0.250 322 V C 2.279 178.315 176.094 -0.096 0.000 1.061 322 V CA 1.783 64.079 62.300 -0.006 0.000 1.064 322 V CB -0.821 30.953 31.823 -0.082 0.000 0.670 322 V HN 0.338 nan 8.190 nan 0.000 0.461 323 K N 0.749 121.117 120.400 -0.053 0.000 2.044 323 K HA -0.236 4.081 4.320 -0.006 0.000 0.210 323 K C 2.292 178.903 176.600 0.017 0.000 1.049 323 K CA 2.252 58.524 56.287 -0.025 0.000 0.927 323 K CB -0.179 32.304 32.500 -0.029 0.000 0.713 323 K HN 0.584 nan 8.250 nan 0.000 0.443 324 K N 0.067 120.487 120.400 0.034 0.000 2.103 324 K HA -0.112 4.205 4.320 -0.006 0.000 0.204 324 K C 2.255 178.921 176.600 0.110 0.000 1.052 324 K CA 1.300 57.618 56.287 0.053 0.000 0.945 324 K CB 0.009 32.536 32.500 0.046 0.000 0.722 324 K HN 0.250 nan 8.250 nan 0.000 0.443 325 Q N -0.449 119.451 119.800 0.167 0.000 2.226 325 Q HA -0.178 4.159 4.340 -0.006 0.000 0.204 325 Q C 1.718 177.981 176.000 0.438 0.000 0.975 325 Q CA 1.209 57.196 55.803 0.305 0.000 0.866 325 Q CB -0.070 28.926 28.738 0.430 0.000 0.915 325 Q HN 0.321 nan 8.270 nan 0.000 0.440 326 Y N 1.057 121.415 120.300 0.095 0.000 2.269 326 Y HA -0.065 4.483 4.550 -0.003 0.000 0.294 326 Y C 1.949 177.871 175.900 0.036 0.000 1.120 326 Y CA 1.298 59.418 58.100 0.033 0.000 1.159 326 Y CB 0.087 38.339 38.460 -0.346 0.000 1.024 326 Y HN 0.045 nan 8.280 nan 0.000 0.532 327 E N -0.539 119.661 120.200 0.001 0.000 2.140 327 E HA 0.140 4.487 4.350 -0.006 0.000 0.191 327 E C 1.251 177.852 176.600 0.001 0.000 0.973 327 E CA 0.601 56.937 56.400 -0.106 0.000 0.829 327 E CB -0.102 29.534 29.700 -0.107 0.000 0.781 327 E HN 0.449 nan 8.360 nan 0.000 0.466 328 G N -0.732 108.103 108.800 0.059 0.000 3.135 328 G HA2 0.506 4.463 3.960 -0.006 0.000 0.159 328 G HA3 0.506 4.463 3.960 -0.006 0.000 0.159 328 G C 0.285 175.233 174.900 0.082 0.000 1.244 328 G CA -0.168 44.969 45.100 0.061 0.000 0.965 328 G HN 0.471 nan 8.290 nan 0.000 0.599 329 G N -0.702 108.124 108.800 0.043 0.000 2.641 329 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.254 329 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.254 329 G C 1.153 176.046 174.900 -0.013 0.000 1.315 329 G CA 0.916 46.013 45.100 -0.006 0.000 0.907 329 G HN 1.625 nan 8.290 nan 0.000 0.572 330 I N -3.391 117.093 120.570 -0.143 0.000 2.617 330 I HA 0.221 4.387 4.170 -0.006 0.000 0.256 330 I C 2.301 178.467 176.117 0.081 0.000 1.167 330 I CA 1.507 62.757 61.300 -0.084 0.000 1.469 330 I CB -0.307 37.582 38.000 -0.185 0.000 1.098 330 I HN 0.268 nan 8.210 nan 0.000 0.436 331 F N 1.752 121.752 119.950 0.085 0.000 2.416 331 F HA 0.197 4.721 4.527 -0.006 0.000 0.296 331 F C 1.113 177.167 175.800 0.423 0.000 1.099 331 F CA -0.250 57.803 58.000 0.089 0.000 1.427 331 F CB -0.701 38.270 39.000 -0.049 0.000 1.079 331 F HN -0.002 nan 8.300 nan 0.000 0.536 332 K N 0.492 121.140 120.400 0.413 0.000 3.451 332 K HA -0.244 4.072 4.320 -0.006 0.000 0.273 332 K C 0.985 177.664 176.600 0.132 0.000 0.944 332 K CA 0.072 56.521 56.287 0.271 0.000 0.734 332 K CB -1.762 30.905 32.500 0.278 0.000 1.437 332 K HN 0.335 nan 8.250 nan 0.000 0.454 333 I N 0.170 120.765 120.570 0.041 0.000 2.163 333 I HA -0.345 3.821 4.170 -0.006 0.000 0.243 333 I C 2.518 178.231 176.117 -0.672 0.000 1.085 333 I CA 1.841 62.867 61.300 -0.457 0.000 1.347 333 I CB -0.269 37.721 38.000 -0.018 0.000 1.044 333 I HN 0.598 nan 8.210 nan 0.000 0.408 334 A N 0.530 123.115 122.820 -0.392 0.000 2.019 334 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 334 A C 2.432 179.840 177.584 -0.294 0.000 1.164 334 A CA 1.992 53.724 52.037 -0.509 0.000 0.644 334 A CB -0.757 17.670 19.000 -0.955 0.000 0.805 334 A HN 0.565 nan 8.150 nan 0.000 0.449 335 S N -0.996 114.578 115.700 -0.209 0.000 2.453 335 S HA -0.103 4.364 4.470 -0.006 0.000 0.231 335 S C 1.533 176.200 174.600 0.111 0.000 1.005 335 S CA 0.965 59.159 58.200 -0.009 0.000 0.949 335 S CB -0.573 62.701 63.200 0.124 0.000 0.774 335 S HN 0.995 nan 8.310 nan 0.000 0.510 336 W N -0.019 121.347 121.300 0.110 0.000 2.661 336 W HA 0.649 5.306 4.660 -0.004 0.000 0.288 336 W C 0.057 176.654 176.519 0.131 0.000 1.014 336 W CA -0.275 57.138 57.345 0.113 0.000 1.396 336 W CB -0.032 29.504 29.460 0.127 0.000 0.963 336 W HN 0.310 nan 8.180 nan 0.000 0.584 337 A N 2.799 125.504 122.820 -0.191 0.000 2.269 337 A HA 0.248 4.565 4.320 -0.006 0.000 0.302 337 A C 1.001 178.636 177.584 0.086 0.000 1.266 337 A CA -0.101 51.914 52.037 -0.036 0.000 0.894 337 A CB 0.468 19.273 19.000 -0.325 0.000 1.147 337 A HN 0.130 nan 8.150 nan 0.000 0.537 338 D N 1.719 122.209 120.400 0.151 0.000 2.117 338 D HA -0.067 4.570 4.640 -0.006 0.000 0.197 338 D C 0.313 176.660 176.300 0.078 0.000 0.987 338 D CA 1.530 55.600 54.000 0.117 0.000 0.829 338 D CB 0.114 40.980 40.800 0.110 0.000 0.961 338 D HN 0.509 nan 8.370 nan 0.000 0.460 339 L N 0.366 121.637 121.223 0.081 0.000 2.370 339 L HA 0.405 4.741 4.340 -0.006 0.000 0.266 339 L C -0.204 176.747 176.870 0.135 0.000 1.002 339 L CA -0.921 53.905 54.840 -0.024 0.000 0.818 339 L CB 2.659 44.586 42.059 -0.221 0.000 1.325 339 L HN -0.209 nan 8.230 nan 0.000 0.418 340 V N -1.223 118.708 119.914 0.027 0.000 3.158 340 V HA 0.744 4.861 4.120 -0.006 0.000 0.311 340 V C -1.176 174.941 176.094 0.039 0.000 1.181 340 V CA -0.736 61.658 62.300 0.157 0.000 1.054 340 V CB 2.061 33.958 31.823 0.122 0.000 1.085 340 V HN 0.889 nan 8.190 nan 0.000 0.446 341 N N 0.472 119.283 118.700 0.185 0.000 2.380 341 N HA 0.879 5.616 4.740 -0.006 0.000 0.290 341 N C -0.805 174.752 175.510 0.078 0.000 1.236 341 N CA -0.268 52.818 53.050 0.059 0.000 0.780 341 N CB 2.187 40.758 38.487 0.140 0.000 1.438 341 N HN 1.466 nan 8.380 nan 0.000 0.491 342 A N -0.003 122.816 122.820 -0.003 0.000 2.486 342 A HA 0.481 4.797 4.320 -0.006 0.000 0.300 342 A C -1.146 176.421 177.584 -0.029 0.000 1.048 342 A CA -0.726 51.340 52.037 0.048 0.000 0.696 342 A CB 0.930 19.969 19.000 0.066 0.000 1.278 342 A HN 0.738 nan 8.150 nan 0.000 0.405 343 H N 1.137 120.275 119.070 0.113 0.000 2.615 343 H HA 0.256 4.809 4.556 -0.006 0.000 0.363 343 H C 1.370 176.749 175.328 0.085 0.000 1.148 343 H CA 0.914 57.039 56.048 0.128 0.000 1.401 343 H CB 1.781 31.628 29.762 0.142 0.000 1.461 343 H HN 0.625 nan 8.280 nan 0.000 0.588 344 V N 0.723 120.760 119.914 0.206 0.000 3.650 344 V HA -0.024 4.093 4.120 -0.006 0.000 0.271 344 V C 2.040 178.108 176.094 -0.045 0.000 1.281 344 V CA 0.424 62.729 62.300 0.007 0.000 1.120 344 V CB -0.421 31.328 31.823 -0.123 0.000 0.856 344 V HN 0.466 nan 8.190 nan 0.000 0.443 345 V N 2.283 122.249 119.914 0.086 0.000 2.453 345 V HA -0.104 4.013 4.120 -0.006 0.000 0.252 345 V C 0.453 176.573 176.094 0.043 0.000 1.068 345 V CA 2.899 65.255 62.300 0.092 0.000 1.070 345 V CB -1.060 30.888 31.823 0.209 0.000 0.664 345 V HN 0.628 nan 8.190 nan 0.000 0.461 346 P HA 0.260 nan 4.420 nan 0.000 0.237 346 P C 0.624 177.928 177.300 0.007 0.000 1.178 346 P CA 1.199 64.318 63.100 0.031 0.000 0.766 346 P CB -0.422 31.304 31.700 0.043 0.000 0.876 347 G N -0.118 108.673 108.800 -0.014 0.000 2.757 347 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.638 347 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.638 347 G C 0.896 175.777 174.900 -0.032 0.000 1.344 347 G CA -0.086 44.999 45.100 -0.025 0.000 0.855 347 G HN 0.180 nan 8.290 nan 0.000 0.537 348 S N -0.697 114.986 115.700 -0.028 0.000 2.507 348 S HA 0.123 4.590 4.470 -0.006 0.000 0.235 348 S C 2.523 177.071 174.600 -0.086 0.000 0.988 348 S CA 1.612 59.769 58.200 -0.071 0.000 0.944 348 S CB -0.272 62.941 63.200 0.021 0.000 0.762 348 S HN 2.213 nan 8.310 nan 0.000 0.526 349 G N 1.337 110.117 108.800 -0.033 0.000 2.462 349 G HA2 -0.171 3.786 3.960 -0.006 0.000 0.220 349 G HA3 -0.171 3.786 3.960 -0.006 0.000 0.220 349 G C 1.375 176.248 174.900 -0.046 0.000 1.121 349 G CA 0.784 45.867 45.100 -0.028 0.000 0.758 349 G HN 0.488 nan 8.290 nan 0.000 0.559 350 V N 0.365 120.252 119.914 -0.044 0.000 2.343 350 V HA -0.167 3.950 4.120 -0.006 0.000 0.247 350 V C 2.944 178.992 176.094 -0.075 0.000 1.051 350 V CA 2.057 64.335 62.300 -0.037 0.000 1.036 350 V CB -0.164 31.665 31.823 0.009 0.000 0.654 350 V HN 0.227 nan 8.190 nan 0.000 0.451 351 V N -0.092 119.749 119.914 -0.122 0.000 2.379 351 V HA -0.221 3.896 4.120 -0.006 0.000 0.245 351 V C 2.456 178.483 176.094 -0.112 0.000 1.044 351 V CA 2.318 64.538 62.300 -0.133 0.000 1.036 351 V CB -0.788 30.820 31.823 -0.358 0.000 0.664 351 V HN 0.530 nan 8.190 nan 0.000 0.453 352 K N 0.566 120.890 120.400 -0.127 0.000 2.063 352 K HA -0.119 4.197 4.320 -0.006 0.000 0.208 352 K C 2.271 178.821 176.600 -0.083 0.000 1.048 352 K CA 1.565 57.818 56.287 -0.057 0.000 0.928 352 K CB -0.693 31.805 32.500 -0.003 0.000 0.713 352 K HN 0.546 nan 8.250 nan 0.000 0.442 353 G N 1.491 110.243 108.800 -0.080 0.000 2.433 353 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.216 353 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.216 353 G C 1.502 176.333 174.900 -0.116 0.000 1.186 353 G CA 0.586 45.636 45.100 -0.084 0.000 0.779 353 G HN 0.083 nan 8.290 nan 0.000 0.543 354 L N -0.081 121.055 121.223 -0.146 0.000 2.042 354 L HA -0.162 4.175 4.340 -0.006 0.000 0.210 354 L C 3.158 179.854 176.870 -0.289 0.000 1.076 354 L CA 1.287 56.036 54.840 -0.152 0.000 0.749 354 L CB -0.500 41.453 42.059 -0.176 0.000 0.893 354 L HN 0.293 nan 8.230 nan 0.000 0.432 355 Q N -0.314 119.165 119.800 -0.535 0.000 2.181 355 Q HA -0.289 4.047 4.340 -0.006 0.000 0.205 355 Q C 2.091 177.806 176.000 -0.476 0.000 0.980 355 Q CA 1.677 56.934 55.803 -0.910 0.000 0.862 355 Q CB -0.128 28.327 28.738 -0.471 0.000 0.905 355 Q HN 0.501 nan 8.270 nan 0.000 0.429 356 E N -0.097 119.948 120.200 -0.259 0.000 2.160 356 E HA -0.183 4.163 4.350 -0.006 0.000 0.195 356 E C 1.674 178.178 176.600 -0.159 0.000 0.991 356 E CA 1.195 57.497 56.400 -0.164 0.000 0.810 356 E CB 0.270 29.907 29.700 -0.106 0.000 0.742 356 E HN 0.146 nan 8.360 nan 0.000 0.466 357 V N -0.547 119.268 119.914 -0.165 0.000 2.575 357 V HA 0.035 4.152 4.120 -0.006 0.000 0.242 357 V C 2.206 178.174 176.094 -0.211 0.000 1.045 357 V CA 1.446 63.633 62.300 -0.188 0.000 1.065 357 V CB 0.080 31.760 31.823 -0.239 0.000 0.717 357 V HN 0.439 nan 8.190 nan 0.000 0.467 358 G N -0.323 108.371 108.800 -0.177 0.000 2.430 358 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.216 358 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.216 358 G C 1.568 176.431 174.900 -0.061 0.000 1.146 358 G CA 0.445 45.536 45.100 -0.014 0.000 0.793 358 G HN 0.401 nan 8.290 nan 0.000 0.537 359 L N 0.783 121.848 121.223 -0.263 0.000 2.017 359 L HA -0.029 4.308 4.340 -0.006 0.000 0.208 359 L C 0.111 176.907 176.870 -0.123 0.000 1.073 359 L CA 1.113 55.865 54.840 -0.147 0.000 0.745 359 L CB -1.119 40.832 42.059 -0.179 0.000 0.894 359 L HN 0.150 nan 8.230 nan 0.000 0.432 360 P HA -0.157 nan 4.420 nan 0.000 0.218 360 P C 1.538 178.907 177.300 0.115 0.000 1.148 360 P CA 1.367 64.458 63.100 -0.014 0.000 0.822 360 P CB 0.071 31.752 31.700 -0.032 0.000 0.784 361 L N -2.850 118.419 121.223 0.078 0.000 2.611 361 L HA 0.124 4.461 4.340 -0.006 0.000 0.229 361 L C 0.026 177.053 176.870 0.262 0.000 1.137 361 L CA 0.006 54.925 54.840 0.132 0.000 0.901 361 L CB -1.119 40.940 42.059 -0.000 0.000 1.098 361 L HN 0.109 nan 8.230 nan 0.000 0.456 362 H N -0.631 118.481 119.070 0.070 0.000 2.839 362 H HA -0.128 4.423 4.556 -0.009 0.000 0.298 362 H C 0.195 175.639 175.328 0.193 0.000 1.224 362 H CA 0.189 56.305 56.048 0.113 0.000 1.144 362 H CB -1.207 28.590 29.762 0.058 0.000 1.372 362 H HN 0.183 nan 8.280 nan 0.000 0.408 363 R N -0.023 120.674 120.500 0.328 0.000 2.607 363 R HA 0.799 5.136 4.340 -0.006 0.000 0.261 363 R C 1.100 177.575 176.300 0.292 0.000 1.051 363 R CA -0.102 56.192 56.100 0.324 0.000 1.110 363 R CB 1.012 31.546 30.300 0.390 0.000 1.158 363 R HN 0.299 nan 8.270 nan 0.000 0.543 364 G N -1.139 107.637 108.800 -0.041 0.000 2.569 364 G HA2 0.530 4.487 3.960 -0.006 0.000 0.300 364 G HA3 0.530 4.487 3.960 -0.006 0.000 0.300 364 G C -1.330 173.124 174.900 -0.743 0.000 1.269 364 G CA -0.315 44.457 45.100 -0.547 0.000 0.959 364 G HN 0.564 nan 8.290 nan 0.000 0.478 365 C N 0.422 119.095 119.300 -1.044 0.000 2.797 365 C HA 0.812 5.269 4.460 -0.006 0.000 0.306 365 C C -0.707 173.918 174.990 -0.610 0.000 1.207 365 C CA -0.718 57.786 59.018 -0.857 0.000 1.507 365 C CB 0.309 27.326 27.740 -1.205 0.000 2.028 365 C HN 0.635 nan 8.230 nan 0.000 0.475 366 L N 5.222 126.163 121.223 -0.469 0.000 2.329 366 L HA 0.598 4.934 4.340 -0.006 0.000 0.279 366 L C -0.524 176.188 176.870 -0.264 0.000 1.014 366 L CA -0.490 54.105 54.840 -0.409 0.000 0.814 366 L CB 1.380 43.174 42.059 -0.441 0.000 1.257 366 L HN 0.494 nan 8.230 nan 0.000 0.424 367 L N 3.961 125.045 121.223 -0.233 0.000 2.307 367 L HA 0.473 4.810 4.340 -0.006 0.000 0.282 367 L C -0.220 176.707 176.870 0.096 0.000 1.051 367 L CA -0.605 54.203 54.840 -0.054 0.000 0.804 367 L CB 1.898 43.951 42.059 -0.010 0.000 1.197 367 L HN 0.499 nan 8.230 nan 0.000 0.431 368 I N 2.780 123.391 120.570 0.069 0.000 2.278 368 I HA 0.106 4.273 4.170 -0.006 0.000 0.296 368 I C 1.034 177.293 176.117 0.237 0.000 1.121 368 I CA 0.169 61.529 61.300 0.100 0.000 1.267 368 I CB 1.245 39.186 38.000 -0.098 0.000 1.447 368 I HN 0.783 nan 8.210 nan 0.000 0.509 369 A N 5.515 128.478 122.820 0.239 0.000 2.044 369 A HA 0.208 4.524 4.320 -0.006 0.000 0.213 369 A C 0.700 178.388 177.584 0.173 0.000 1.169 369 A CA 0.696 52.854 52.037 0.202 0.000 0.724 369 A CB 0.204 19.227 19.000 0.037 0.000 0.840 369 A HN 0.670 nan 8.150 nan 0.000 0.463 370 E N -1.366 118.912 120.200 0.130 0.000 2.390 370 E HA 0.619 4.965 4.350 -0.006 0.000 0.277 370 E C -1.410 175.235 176.600 0.075 0.000 0.939 370 E CA -0.527 55.918 56.400 0.076 0.000 0.769 370 E CB 1.927 31.651 29.700 0.041 0.000 1.251 370 E HN 0.251 nan 8.360 nan 0.000 0.450 371 M N 0.828 120.451 119.600 0.039 0.000 2.662 371 M HA 0.234 4.711 4.480 -0.006 0.000 0.310 371 M C 0.722 177.027 176.300 0.008 0.000 1.204 371 M CA -0.636 54.686 55.300 0.038 0.000 0.891 371 M CB 2.046 34.670 32.600 0.039 0.000 1.732 371 M HN 0.638 nan 8.290 nan 0.000 0.467 372 S N -0.898 114.804 115.700 0.003 0.000 2.562 372 S HA 0.055 4.521 4.470 -0.006 0.000 0.221 372 S C 0.576 175.141 174.600 -0.059 0.000 0.975 372 S CA -0.131 58.054 58.200 -0.024 0.000 0.918 372 S CB -0.427 62.757 63.200 -0.027 0.000 0.772 372 S HN 0.708 nan 8.310 nan 0.000 0.531 373 S N 1.349 117.018 115.700 -0.052 0.000 2.616 373 S HA 0.467 4.934 4.470 -0.006 0.000 0.277 373 S C -0.087 174.477 174.600 -0.061 0.000 1.234 373 S CA -0.675 57.484 58.200 -0.068 0.000 1.028 373 S CB 0.676 63.842 63.200 -0.056 0.000 0.988 373 S HN 0.205 nan 8.310 nan 0.000 0.522 374 T N 2.046 116.562 114.554 -0.064 0.000 2.867 374 T HA 0.460 4.807 4.350 -0.006 0.000 0.297 374 T C 1.433 176.103 174.700 -0.050 0.000 0.989 374 T CA 0.893 62.961 62.100 -0.053 0.000 1.159 374 T CB -0.036 68.803 68.868 -0.049 0.000 0.928 374 T HN 1.540 nan 8.240 nan 0.000 0.538 375 G N 2.856 111.627 108.800 -0.048 0.000 2.159 375 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.256 375 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.256 375 G C 0.430 175.290 174.900 -0.066 0.000 0.977 375 G CA 0.189 45.258 45.100 -0.051 0.000 0.652 375 G HN 1.018 nan 8.290 nan 0.000 0.531 376 S N -0.410 115.249 115.700 -0.069 0.000 2.593 376 S HA 0.225 4.691 4.470 -0.006 0.000 0.300 376 S C 1.678 176.204 174.600 -0.124 0.000 1.267 376 S CA 0.400 58.544 58.200 -0.093 0.000 1.065 376 S CB 0.154 63.309 63.200 -0.074 0.000 0.807 376 S HN 0.570 nan 8.310 nan 0.000 0.499 377 L N 3.986 125.094 121.223 -0.191 0.000 2.592 377 L HA 0.255 4.591 4.340 -0.006 0.000 0.227 377 L C 1.441 178.058 176.870 -0.420 0.000 1.127 377 L CA 0.023 54.717 54.840 -0.244 0.000 0.884 377 L CB -0.408 41.510 42.059 -0.236 0.000 1.065 377 L HN 0.747 nan 8.230 nan 0.000 0.457 378 A N 1.271 123.837 122.820 -0.424 0.000 3.056 378 A HA 0.434 4.751 4.320 -0.006 0.000 0.274 378 A C 0.497 178.029 177.584 -0.087 0.000 1.661 378 A CA -0.040 51.735 52.037 -0.437 0.000 1.363 378 A CB -0.851 18.019 19.000 -0.217 0.000 1.139 378 A HN 0.329 nan 8.150 nan 0.000 0.598 379 T N -3.122 111.408 114.554 -0.040 0.000 2.841 379 T HA 0.761 5.108 4.350 -0.006 0.000 0.296 379 T C 0.769 175.506 174.700 0.062 0.000 1.166 379 T CA 0.201 62.308 62.100 0.012 0.000 1.007 379 T CB 1.189 70.045 68.868 -0.021 0.000 1.253 379 T HN 2.015 nan 8.240 nan 0.000 0.511 380 G N 1.662 110.484 108.800 0.037 0.000 2.622 380 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.307 380 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.307 380 G C 0.499 175.433 174.900 0.055 0.000 1.226 380 G CA 0.889 46.010 45.100 0.036 0.000 0.997 380 G HN 0.838 nan 8.290 nan 0.000 0.551 381 D N -0.538 119.899 120.400 0.061 0.000 2.264 381 D HA -0.007 4.630 4.640 -0.006 0.000 0.208 381 D C 1.814 178.161 176.300 0.078 0.000 0.966 381 D CA 1.569 55.600 54.000 0.052 0.000 0.864 381 D CB -0.186 40.638 40.800 0.041 0.000 0.933 381 D HN 0.477 nan 8.370 nan 0.000 0.499 382 Y N 1.500 121.799 120.300 -0.002 0.000 2.163 382 Y HA -0.240 4.307 4.550 -0.005 0.000 0.288 382 Y C 2.319 178.222 175.900 0.005 0.000 1.136 382 Y CA 1.793 59.898 58.100 0.008 0.000 1.147 382 Y CB -0.202 38.265 38.460 0.012 0.000 0.987 382 Y HN -0.116 nan 8.280 nan 0.000 0.509 383 T N 0.698 115.400 114.554 0.248 0.000 2.746 383 T HA -0.181 4.165 4.350 -0.006 0.000 0.267 383 T C 1.822 176.518 174.700 -0.006 0.000 1.039 383 T CA 1.758 63.927 62.100 0.116 0.000 1.142 383 T CB -0.253 68.648 68.868 0.055 0.000 0.866 383 T HN 0.340 nan 8.240 nan 0.000 0.444 384 R N 0.958 121.452 120.500 -0.010 0.000 2.096 384 R HA 0.026 4.362 4.340 -0.006 0.000 0.235 384 R C 2.804 179.077 176.300 -0.045 0.000 1.127 384 R CA 1.245 57.321 56.100 -0.039 0.000 0.968 384 R CB -0.452 29.835 30.300 -0.023 0.000 0.861 384 R HN 0.373 nan 8.270 nan 0.000 0.440 385 A N 1.250 124.035 122.820 -0.059 0.000 1.930 385 A HA -0.073 4.244 4.320 -0.006 0.000 0.217 385 A C 2.372 179.910 177.584 -0.076 0.000 1.175 385 A CA 1.521 53.507 52.037 -0.085 0.000 0.627 385 A CB -0.525 18.386 19.000 -0.148 0.000 0.815 385 A HN 0.383 nan 8.150 nan 0.000 0.443 386 A N -0.437 122.335 122.820 -0.079 0.000 1.877 386 A HA -0.032 4.284 4.320 -0.006 0.000 0.216 386 A C 2.228 179.887 177.584 0.125 0.000 1.186 386 A CA 1.866 53.914 52.037 0.019 0.000 0.620 386 A CB -0.978 18.071 19.000 0.081 0.000 0.822 386 A HN 0.394 nan 8.150 nan 0.000 0.443 387 V N 0.059 119.983 119.914 0.017 0.000 2.343 387 V HA -0.265 3.851 4.120 -0.006 0.000 0.247 387 V C 2.659 178.765 176.094 0.020 0.000 1.051 387 V CA 2.331 64.626 62.300 -0.007 0.000 1.036 387 V CB -0.833 30.873 31.823 -0.195 0.000 0.654 387 V HN 0.686 nan 8.190 nan 0.000 0.451 388 R N -0.307 120.194 120.500 0.000 0.000 2.081 388 R HA -0.194 4.143 4.340 -0.006 0.000 0.235 388 R C 2.374 178.706 176.300 0.055 0.000 1.131 388 R CA 2.192 58.299 56.100 0.012 0.000 0.960 388 R CB -0.309 29.993 30.300 0.004 0.000 0.856 388 R HN 0.487 nan 8.270 nan 0.000 0.436 389 M N 0.018 119.660 119.600 0.070 0.000 2.117 389 M HA -0.141 4.335 4.480 -0.006 0.000 0.262 389 M C 2.123 178.533 176.300 0.182 0.000 1.065 389 M CA 1.963 57.343 55.300 0.133 0.000 1.114 389 M CB -0.096 32.531 32.600 0.045 0.000 1.361 389 M HN 0.346 nan 8.290 nan 0.000 0.408 390 A N 0.283 123.152 122.820 0.081 0.000 1.877 390 A HA -0.209 4.108 4.320 -0.006 0.000 0.216 390 A C 1.827 179.437 177.584 0.043 0.000 1.186 390 A CA 2.021 54.048 52.037 -0.017 0.000 0.620 390 A CB -0.851 17.983 19.000 -0.277 0.000 0.822 390 A HN 0.666 nan 8.150 nan 0.000 0.443 391 E N -0.346 119.829 120.200 -0.043 0.000 2.204 391 E HA -0.155 4.191 4.350 -0.006 0.000 0.194 391 E C 1.625 178.296 176.600 0.118 0.000 0.989 391 E CA 1.116 57.543 56.400 0.044 0.000 0.824 391 E CB -0.107 29.574 29.700 -0.032 0.000 0.756 391 E HN 0.730 nan 8.360 nan 0.000 0.477 392 E N -0.291 119.956 120.200 0.078 0.000 2.478 392 E HA -0.036 4.310 4.350 -0.006 0.000 0.194 392 E C 0.060 176.508 176.600 -0.254 0.000 1.045 392 E CA 0.369 56.741 56.400 -0.047 0.000 0.868 392 E CB 0.242 29.906 29.700 -0.059 0.000 0.885 392 E HN 0.324 nan 8.360 nan 0.000 0.505 393 H N -1.108 118.018 119.070 0.093 0.000 2.674 393 H HA 0.095 4.647 4.556 -0.007 0.000 0.235 393 H C 1.068 176.483 175.328 0.145 0.000 1.330 393 H CA -0.120 55.993 56.048 0.109 0.000 1.052 393 H CB 0.544 30.368 29.762 0.105 0.000 1.954 393 H HN 0.025 nan 8.280 nan 0.000 0.566 394 S N -0.101 115.727 115.700 0.214 0.000 2.507 394 S HA -0.195 4.272 4.470 -0.006 0.000 0.235 394 S C 1.756 176.455 174.600 0.165 0.000 0.988 394 S CA 1.007 59.329 58.200 0.204 0.000 0.944 394 S CB 0.041 63.358 63.200 0.194 0.000 0.762 394 S HN 0.746 nan 8.310 nan 0.000 0.526 395 E N -0.469 119.838 120.200 0.179 0.000 2.268 395 E HA -0.118 4.228 4.350 -0.006 0.000 0.195 395 E C 1.424 178.259 176.600 0.391 0.000 0.995 395 E CA 0.867 57.391 56.400 0.206 0.000 0.836 395 E CB -0.290 29.481 29.700 0.118 0.000 0.763 395 E HN 0.653 nan 8.360 nan 0.000 0.491 396 F N 0.869 120.895 119.950 0.126 0.000 2.658 396 F HA 0.248 4.775 4.527 -0.000 0.000 0.293 396 F C 0.237 175.953 175.800 -0.141 0.000 0.986 396 F CA -0.336 57.681 58.000 0.029 0.000 1.182 396 F CB 0.897 39.916 39.000 0.031 0.000 0.965 396 F HN -0.269 nan 8.300 nan 0.000 0.659 397 V N 3.394 123.231 119.914 -0.129 0.000 2.432 397 V HA 0.184 4.301 4.120 -0.006 0.000 0.271 397 V C 1.087 177.036 176.094 -0.242 0.000 1.046 397 V CA 0.350 62.477 62.300 -0.289 0.000 0.945 397 V CB 0.910 32.663 31.823 -0.116 0.000 0.992 397 V HN 0.208 nan 8.190 nan 0.000 0.471 398 V N 2.011 121.677 119.914 -0.413 0.000 3.528 398 V HA 0.824 4.940 4.120 -0.006 0.000 0.294 398 V C 0.647 176.567 176.094 -0.289 0.000 1.404 398 V CA 0.879 62.942 62.300 -0.395 0.000 1.065 398 V CB -0.112 31.422 31.823 -0.482 0.000 0.904 398 V HN 1.071 nan 8.190 nan 0.000 0.435 399 G N -0.009 108.566 108.800 -0.375 0.000 2.367 399 G HA2 0.428 4.385 3.960 -0.006 0.000 0.272 399 G HA3 0.428 4.385 3.960 -0.006 0.000 0.272 399 G C -1.791 172.533 174.900 -0.960 0.000 1.271 399 G CA -0.503 44.249 45.100 -0.580 0.000 0.893 399 G HN 0.184 nan 8.290 nan 0.000 0.485 400 F N -0.243 119.615 119.950 -0.153 0.000 2.588 400 F HA 0.683 5.207 4.527 -0.004 0.000 0.310 400 F C -0.054 175.715 175.800 -0.051 0.000 1.082 400 F CA -1.088 56.859 58.000 -0.089 0.000 0.929 400 F CB 2.010 40.999 39.000 -0.018 0.000 1.254 400 F HN 0.188 nan 8.300 nan 0.000 0.455 401 I N 2.508 123.179 120.570 0.167 0.000 2.325 401 I HA 0.476 4.643 4.170 -0.006 0.000 0.291 401 I C 0.081 176.315 176.117 0.195 0.000 1.019 401 I CA -0.094 61.298 61.300 0.153 0.000 1.302 401 I CB 0.328 38.396 38.000 0.114 0.000 1.401 401 I HN 0.713 nan 8.210 nan 0.000 0.485 402 S N 3.048 118.855 115.700 0.179 0.000 2.611 402 S HA 0.598 5.065 4.470 -0.006 0.000 0.268 402 S C 0.307 174.967 174.600 0.101 0.000 1.156 402 S CA -0.264 58.017 58.200 0.136 0.000 0.817 402 S CB 1.381 64.668 63.200 0.144 0.000 1.122 402 S HN 0.636 nan 8.310 nan 0.000 0.466 403 G N 0.156 108.990 108.800 0.056 0.000 2.838 403 G HA2 0.466 4.423 3.960 -0.006 0.000 0.210 403 G HA3 0.466 4.423 3.960 -0.006 0.000 0.210 403 G C 0.352 175.265 174.900 0.022 0.000 1.153 403 G CA 0.531 45.656 45.100 0.042 0.000 0.778 403 G HN 1.602 nan 8.290 nan 0.000 0.539 404 S N -1.484 114.210 115.700 -0.011 0.000 2.643 404 S HA 0.498 4.965 4.470 -0.006 0.000 0.270 404 S C -0.728 173.740 174.600 -0.219 0.000 1.166 404 S CA -0.969 57.186 58.200 -0.076 0.000 0.815 404 S CB 1.685 64.841 63.200 -0.074 0.000 1.139 404 S HN 0.199 nan 8.310 nan 0.000 0.472 405 R N 0.667 120.951 120.500 -0.359 0.000 2.458 405 R HA 0.316 4.653 4.340 -0.006 0.000 0.303 405 R C 0.913 176.957 176.300 -0.427 0.000 1.013 405 R CA 0.499 56.159 56.100 -0.734 0.000 1.026 405 R CB 0.133 30.174 30.300 -0.431 0.000 0.948 405 R HN 0.764 nan 8.270 nan 0.000 0.417 406 V N 0.231 119.917 119.914 -0.380 0.000 3.572 406 V HA 0.212 4.329 4.120 -0.006 0.000 0.260 406 V C 0.505 176.486 176.094 -0.189 0.000 1.324 406 V CA 0.233 62.386 62.300 -0.246 0.000 1.068 406 V CB 0.862 32.470 31.823 -0.358 0.000 0.837 406 V HN 0.507 nan 8.190 nan 0.000 0.450 407 S N 0.365 116.078 115.700 0.022 0.000 2.509 407 S HA 0.580 5.047 4.470 -0.006 0.000 0.297 407 S C 0.557 175.252 174.600 0.158 0.000 1.118 407 S CA -0.642 57.594 58.200 0.060 0.000 1.074 407 S CB 1.515 64.792 63.200 0.129 0.000 1.038 407 S HN 0.238 nan 8.310 nan 0.000 0.498 408 M N 2.812 122.471 119.600 0.100 0.000 2.561 408 M HA 0.198 4.675 4.480 -0.006 0.000 0.238 408 M C 0.086 176.484 176.300 0.163 0.000 1.131 408 M CA 0.612 55.977 55.300 0.108 0.000 1.046 408 M CB -1.119 31.517 32.600 0.059 0.000 1.532 408 M HN 0.503 nan 8.290 nan 0.000 0.497 409 K N 2.043 122.586 120.400 0.237 0.000 2.276 409 K HA 0.178 4.495 4.320 -0.006 0.000 0.285 409 K C -1.604 175.202 176.600 0.342 0.000 1.062 409 K CA -1.394 55.073 56.287 0.300 0.000 0.918 409 K CB 1.182 33.940 32.500 0.430 0.000 1.055 409 K HN -0.078 nan 8.250 nan 0.000 0.477 410 P HA -0.163 nan 4.420 nan 0.000 0.237 410 P C 0.469 177.845 177.300 0.127 0.000 1.178 410 P CA 0.904 64.117 63.100 0.187 0.000 0.766 410 P CB 0.315 32.093 31.700 0.130 0.000 0.876 411 E N -0.179 120.051 120.200 0.049 0.000 2.427 411 E HA -0.066 4.281 4.350 -0.006 0.000 0.196 411 E C -0.084 176.305 176.600 -0.351 0.000 1.028 411 E CA 0.175 56.477 56.400 -0.162 0.000 0.864 411 E CB -0.556 28.981 29.700 -0.272 0.000 0.813 411 E HN 0.233 nan 8.360 nan 0.000 0.514 412 F N 1.409 121.362 119.950 0.005 0.000 2.404 412 F HA 0.281 4.804 4.527 -0.006 0.000 0.339 412 F C 0.643 176.355 175.800 -0.147 0.000 1.105 412 F CA -1.023 56.914 58.000 -0.105 0.000 1.087 412 F CB 1.056 40.028 39.000 -0.048 0.000 1.143 412 F HN -0.158 nan 8.300 nan 0.000 0.491 413 L N 3.359 124.540 121.223 -0.071 0.000 2.350 413 L HA 0.273 4.609 4.340 -0.006 0.000 0.275 413 L C -0.488 176.283 176.870 -0.166 0.000 1.099 413 L CA -0.411 54.384 54.840 -0.076 0.000 0.808 413 L CB 0.902 42.895 42.059 -0.111 0.000 1.149 413 L HN 0.626 nan 8.230 nan 0.000 0.442 414 H N 3.098 122.273 119.070 0.175 0.000 2.587 414 H HA 0.531 5.084 4.556 -0.005 0.000 0.325 414 H C -0.852 174.541 175.328 0.109 0.000 1.012 414 H CA -0.535 55.624 56.048 0.186 0.000 1.213 414 H CB 1.480 31.350 29.762 0.179 0.000 1.431 414 H HN 0.241 nan 8.280 nan 0.000 0.492 415 L N 3.107 124.436 121.223 0.177 0.000 2.333 415 L HA 0.450 4.787 4.340 -0.006 0.000 0.280 415 L C -0.054 176.901 176.870 0.141 0.000 1.004 415 L CA -0.246 54.664 54.840 0.118 0.000 0.820 415 L CB 1.930 44.016 42.059 0.046 0.000 1.247 415 L HN 0.624 nan 8.230 nan 0.000 0.416 416 T N 4.590 119.221 114.554 0.129 0.000 2.833 416 T HA 0.522 4.869 4.350 -0.006 0.000 0.297 416 T C -2.584 172.180 174.700 0.106 0.000 1.015 416 T CA -1.057 61.114 62.100 0.118 0.000 0.963 416 T CB 1.792 70.728 68.868 0.113 0.000 0.955 416 T HN 0.300 nan 8.240 nan 0.000 0.449 417 P HA 0.488 nan 4.420 nan 0.000 0.284 417 P C 0.438 177.798 177.300 0.100 0.000 1.292 417 P CA -0.207 62.949 63.100 0.093 0.000 0.800 417 P CB 0.641 32.392 31.700 0.084 0.000 1.188 418 G N -1.708 107.169 108.800 0.128 0.000 2.291 418 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.271 418 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.271 418 G C -0.526 174.572 174.900 0.330 0.000 1.099 418 G CA -0.213 44.974 45.100 0.144 0.000 0.919 418 G HN 0.468 nan 8.290 nan 0.000 0.496 419 V N 0.451 120.576 119.914 0.352 0.000 2.487 419 V HA 0.736 4.853 4.120 -0.006 0.000 0.298 419 V C 0.192 176.330 176.094 0.073 0.000 1.028 419 V CA -0.477 61.959 62.300 0.228 0.000 0.860 419 V CB 1.795 33.695 31.823 0.129 0.000 0.991 419 V HN 0.543 nan 8.190 nan 0.000 0.427 420 Q N 2.406 122.253 119.800 0.078 0.000 2.462 420 Q HA 0.514 4.850 4.340 -0.006 0.000 0.285 420 Q C 0.345 176.446 176.000 0.168 0.000 1.035 420 Q CA -0.870 54.953 55.803 0.035 0.000 0.799 420 Q CB 2.991 31.474 28.738 -0.425 0.000 1.452 420 Q HN 0.548 nan 8.270 nan 0.000 0.404 421 L N 0.131 121.444 121.223 0.150 0.000 2.056 421 L HA -0.049 4.288 4.340 -0.006 0.000 0.207 421 L C 0.554 177.427 176.870 0.005 0.000 1.078 421 L CA 1.164 55.996 54.840 -0.012 0.000 0.749 421 L CB -0.077 41.876 42.059 -0.178 0.000 0.901 421 L HN 0.493 nan 8.230 nan 0.000 0.433 422 E N 0.533 120.734 120.200 0.003 0.000 2.283 422 E HA 0.383 4.730 4.350 -0.006 0.000 0.271 422 E C -0.219 176.408 176.600 0.045 0.000 1.031 422 E CA -0.290 56.117 56.400 0.013 0.000 0.868 422 E CB 1.378 31.079 29.700 0.002 0.000 1.094 422 E HN 0.085 nan 8.360 nan 0.000 0.401 423 A N 1.170 124.024 122.820 0.057 0.000 2.483 423 A HA 0.515 4.832 4.320 -0.006 0.000 0.238 423 A C 0.702 178.353 177.584 0.112 0.000 1.070 423 A CA 0.964 53.053 52.037 0.086 0.000 0.770 423 A CB 0.105 19.142 19.000 0.061 0.000 1.008 423 A HN 0.688 nan 8.150 nan 0.000 0.497 424 G N -0.459 108.442 108.800 0.168 0.000 2.356 424 G HA2 0.612 4.569 3.960 -0.006 0.000 0.266 424 G HA3 0.612 4.569 3.960 -0.006 0.000 0.266 424 G C -0.237 174.813 174.900 0.250 0.000 1.312 424 G CA 0.166 45.377 45.100 0.185 0.000 0.922 424 G HN 2.241 nan 8.290 nan 0.000 0.480 425 G N -0.965 107.978 108.800 0.238 0.000 2.561 425 G HA2 0.728 4.685 3.960 -0.006 0.000 0.310 425 G HA3 0.728 4.685 3.960 -0.006 0.000 0.310 425 G C -1.633 173.328 174.900 0.103 0.000 1.292 425 G CA 0.949 46.066 45.100 0.028 0.000 0.811 425 G HN 1.440 nan 8.290 nan 0.000 0.482 426 D N -1.996 118.396 120.400 -0.012 0.000 2.689 426 D HA 0.344 4.981 4.640 -0.006 0.000 0.255 426 D C -0.012 176.288 176.300 0.001 0.000 1.113 426 D CA -0.823 53.197 54.000 0.034 0.000 1.115 426 D CB 0.645 41.470 40.800 0.042 0.000 1.334 426 D HN 0.126 nan 8.370 nan 0.000 0.621 427 N N -0.964 117.739 118.700 0.006 0.000 2.322 427 N HA 0.158 4.895 4.740 -0.006 0.000 0.194 427 N C -0.017 175.485 175.510 -0.014 0.000 1.126 427 N CA 0.203 53.251 53.050 -0.003 0.000 0.845 427 N CB 0.409 38.898 38.487 0.004 0.000 0.976 427 N HN 0.367 nan 8.380 nan 0.000 0.475 428 L N -0.768 120.441 121.223 -0.024 0.000 3.291 428 L HA 0.328 4.665 4.340 -0.006 0.000 0.307 428 L C 0.918 177.761 176.870 -0.046 0.000 1.303 428 L CA -0.314 54.508 54.840 -0.031 0.000 0.949 428 L CB 0.525 42.567 42.059 -0.027 0.000 1.375 428 L HN 0.076 nan 8.230 nan 0.000 0.596 429 G N -0.066 108.701 108.800 -0.055 0.000 2.176 429 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.253 429 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.253 429 G C 0.251 175.087 174.900 -0.106 0.000 0.979 429 G CA 0.164 45.223 45.100 -0.068 0.000 0.641 429 G HN 0.413 nan 8.290 nan 0.000 0.530 430 Q N 0.985 120.699 119.800 -0.143 0.000 2.352 430 Q HA 0.597 4.934 4.340 -0.006 0.000 0.260 430 Q C 0.235 176.022 176.000 -0.355 0.000 0.976 430 Q CA 0.526 56.170 55.803 -0.265 0.000 0.881 430 Q CB 0.355 28.893 28.738 -0.334 0.000 1.235 430 Q HN 0.581 nan 8.270 nan 0.000 0.419 431 Q N 2.690 122.254 119.800 -0.393 0.000 2.356 431 Q HA 0.411 4.748 4.340 -0.006 0.000 0.270 431 Q C -1.351 174.414 176.000 -0.391 0.000 1.058 431 Q CA -0.729 54.886 55.803 -0.313 0.000 0.802 431 Q CB 1.703 30.360 28.738 -0.135 0.000 1.303 431 Q HN 0.580 nan 8.270 nan 0.000 0.444 432 Y N 0.905 121.219 120.300 0.024 0.000 2.387 432 Y HA 0.433 4.980 4.550 -0.006 0.000 0.336 432 Y C -0.178 175.744 175.900 0.038 0.000 1.067 432 Y CA -0.725 57.395 58.100 0.034 0.000 1.114 432 Y CB 1.632 40.117 38.460 0.042 0.000 1.208 432 Y HN 0.602 nan 8.280 nan 0.000 0.458 433 N N -0.527 118.311 118.700 0.230 0.000 2.312 433 N HA 0.549 5.286 4.740 -0.006 0.000 0.296 433 N C -1.197 174.406 175.510 0.155 0.000 1.193 433 N CA -0.970 52.170 53.050 0.151 0.000 0.773 433 N CB 1.595 40.143 38.487 0.101 0.000 1.435 433 N HN 0.572 nan 8.380 nan 0.000 0.484 434 S N -0.001 115.769 115.700 0.116 0.000 2.632 434 S HA 0.358 4.824 4.470 -0.006 0.000 0.267 434 S C -1.874 172.798 174.600 0.120 0.000 1.276 434 S CA -0.915 57.352 58.200 0.113 0.000 0.998 434 S CB 1.502 64.745 63.200 0.072 0.000 0.953 434 S HN 0.310 nan 8.310 nan 0.000 0.547 435 P HA -0.148 nan 4.420 nan 0.000 0.215 435 P C 1.664 179.026 177.300 0.103 0.000 1.153 435 P CA 1.250 64.435 63.100 0.141 0.000 0.853 435 P CB -0.005 31.795 31.700 0.166 0.000 0.788 436 Q N -0.099 119.746 119.800 0.075 0.000 2.084 436 Q HA -0.251 4.085 4.340 -0.006 0.000 0.202 436 Q C 2.203 178.233 176.000 0.049 0.000 0.978 436 Q CA 1.655 57.490 55.803 0.054 0.000 0.844 436 Q CB -0.293 28.466 28.738 0.035 0.000 0.898 436 Q HN 0.059 nan 8.270 nan 0.000 0.426 437 E N -0.372 119.860 120.200 0.053 0.000 2.051 437 E HA -0.145 4.202 4.350 -0.006 0.000 0.192 437 E C 1.806 178.436 176.600 0.049 0.000 0.991 437 E CA 1.646 58.074 56.400 0.045 0.000 0.799 437 E CB -0.222 29.508 29.700 0.049 0.000 0.748 437 E HN 0.245 nan 8.360 nan 0.000 0.449 438 V N 0.521 120.476 119.914 0.069 0.000 2.407 438 V HA -0.146 3.971 4.120 -0.006 0.000 0.245 438 V C 2.175 178.313 176.094 0.072 0.000 1.041 438 V CA 1.287 63.629 62.300 0.071 0.000 1.040 438 V CB -0.281 31.599 31.823 0.095 0.000 0.671 438 V HN 0.321 nan 8.190 nan 0.000 0.455 439 I N 0.428 121.051 120.570 0.088 0.000 2.429 439 I HA 0.065 4.231 4.170 -0.006 0.000 0.247 439 I C 2.502 178.659 176.117 0.067 0.000 1.099 439 I CA 1.729 63.091 61.300 0.103 0.000 1.422 439 I CB -1.784 36.301 38.000 0.142 0.000 1.112 439 I HN 0.330 nan 8.210 nan 0.000 0.430 440 G N 1.128 109.957 108.800 0.048 0.000 2.424 440 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.214 440 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.214 440 G C 1.763 176.666 174.900 0.005 0.000 1.202 440 G CA 0.492 45.602 45.100 0.016 0.000 0.793 440 G HN 0.236 nan 8.290 nan 0.000 0.534 441 K N -0.111 120.295 120.400 0.010 0.000 2.137 441 K HA 0.196 4.513 4.320 -0.006 0.000 0.202 441 K C 2.470 179.066 176.600 -0.006 0.000 1.052 441 K CA 0.461 56.748 56.287 0.000 0.000 0.961 441 K CB 0.048 32.550 32.500 0.004 0.000 0.741 441 K HN 0.093 nan 8.250 nan 0.000 0.452 442 R N -0.727 119.773 120.500 0.000 0.000 2.300 442 R HA 0.153 4.489 4.340 -0.006 0.000 0.199 442 R C 0.520 176.798 176.300 -0.036 0.000 0.920 442 R CA 0.605 56.695 56.100 -0.016 0.000 1.046 442 R CB 0.634 30.931 30.300 -0.005 0.000 0.984 442 R HN 0.330 nan 8.270 nan 0.000 0.493 443 G N 1.346 110.138 108.800 -0.014 0.000 2.147 443 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.244 443 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.244 443 G C 0.142 175.038 174.900 -0.006 0.000 1.005 443 G CA 0.547 45.638 45.100 -0.015 0.000 0.713 443 G HN 0.354 nan 8.290 nan 0.000 0.515 444 S N -1.016 114.703 115.700 0.031 0.000 2.624 444 S HA 0.477 4.944 4.470 -0.006 0.000 0.263 444 S C 1.267 175.987 174.600 0.200 0.000 1.287 444 S CA 0.378 58.640 58.200 0.105 0.000 0.990 444 S CB 0.651 63.919 63.200 0.113 0.000 0.950 444 S HN 0.224 nan 8.310 nan 0.000 0.561 445 D N 0.526 121.083 120.400 0.262 0.000 2.338 445 D HA 0.292 4.928 4.640 -0.006 0.000 0.224 445 D C 0.033 176.445 176.300 0.186 0.000 0.967 445 D CA 0.822 54.999 54.000 0.295 0.000 0.896 445 D CB 0.264 41.234 40.800 0.283 0.000 1.028 445 D HN 0.400 nan 8.370 nan 0.000 0.493 446 I N 1.645 122.291 120.570 0.126 0.000 2.582 446 I HA 0.267 4.433 4.170 -0.006 0.000 0.292 446 I C -0.467 175.711 176.117 0.102 0.000 1.066 446 I CA -1.032 60.312 61.300 0.074 0.000 1.053 446 I CB 2.822 40.826 38.000 0.008 0.000 1.241 446 I HN -0.171 nan 8.210 nan 0.000 0.421 447 I N 4.051 124.683 120.570 0.104 0.000 2.385 447 I HA 0.569 4.735 4.170 -0.006 0.000 0.294 447 I C -0.773 175.378 176.117 0.057 0.000 0.988 447 I CA -0.430 60.927 61.300 0.096 0.000 1.265 447 I CB 1.319 39.392 38.000 0.121 0.000 1.388 447 I HN 0.379 nan 8.210 nan 0.000 0.480 448 I N 6.423 127.023 120.570 0.051 0.000 2.330 448 I HA 0.418 4.585 4.170 -0.006 0.000 0.289 448 I C -0.729 175.368 176.117 -0.033 0.000 1.001 448 I CA -0.757 60.556 61.300 0.022 0.000 1.193 448 I CB 1.764 39.803 38.000 0.065 0.000 1.345 448 I HN 0.386 nan 8.210 nan 0.000 0.461 449 V N 5.860 125.705 119.914 -0.116 0.000 2.525 449 V HA 0.515 4.632 4.120 -0.006 0.000 0.299 449 V C 0.557 176.534 176.094 -0.195 0.000 1.034 449 V CA -0.343 61.816 62.300 -0.234 0.000 0.863 449 V CB 1.327 32.815 31.823 -0.559 0.000 0.999 449 V HN 0.932 nan 8.190 nan 0.000 0.423 450 G N 3.327 112.048 108.800 -0.131 0.000 2.606 450 G HA2 0.101 4.058 3.960 -0.006 0.000 0.213 450 G HA3 0.101 4.058 3.960 -0.006 0.000 0.213 450 G C 1.087 175.925 174.900 -0.104 0.000 2.020 450 G CA -0.129 44.918 45.100 -0.088 0.000 0.814 450 G HN 0.547 nan 8.290 nan 0.000 0.685 451 R N 0.350 120.815 120.500 -0.059 0.000 2.127 451 R HA -0.050 4.287 4.340 -0.006 0.000 0.238 451 R C 2.662 178.903 176.300 -0.099 0.000 1.134 451 R CA 1.085 57.153 56.100 -0.054 0.000 0.975 451 R CB -0.552 29.748 30.300 0.000 0.000 0.865 451 R HN 0.407 nan 8.270 nan 0.000 0.447 452 G N 0.799 109.485 108.800 -0.190 0.000 2.469 452 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.220 452 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.220 452 G C 1.341 176.220 174.900 -0.035 0.000 1.136 452 G CA 0.977 45.986 45.100 -0.151 0.000 0.759 452 G HN 0.239 nan 8.290 nan 0.000 0.562 453 I N 0.007 120.496 120.570 -0.135 0.000 2.685 453 I HA 0.098 4.264 4.170 -0.006 0.000 0.251 453 I C 2.328 178.423 176.117 -0.036 0.000 1.102 453 I CA -0.045 61.225 61.300 -0.049 0.000 1.442 453 I CB 0.000 37.939 38.000 -0.102 0.000 1.194 453 I HN -0.026 nan 8.210 nan 0.000 0.448 454 I N 0.573 121.110 120.570 -0.057 0.000 2.361 454 I HA -0.193 3.974 4.170 -0.006 0.000 0.251 454 I C 2.245 178.348 176.117 -0.022 0.000 1.133 454 I CA 1.541 62.818 61.300 -0.039 0.000 1.413 454 I CB -1.084 36.893 38.000 -0.039 0.000 1.073 454 I HN 0.139 nan 8.210 nan 0.000 0.424 455 S N 0.494 116.182 115.700 -0.019 0.000 2.528 455 S HA 0.248 4.715 4.470 -0.006 0.000 0.219 455 S C 1.140 175.738 174.600 -0.003 0.000 0.985 455 S CA -0.020 58.174 58.200 -0.009 0.000 0.914 455 S CB -0.087 63.108 63.200 -0.007 0.000 0.776 455 S HN 0.427 nan 8.310 nan 0.000 0.526 456 A N 1.187 124.008 122.820 0.002 0.000 2.425 456 A HA 0.673 4.989 4.320 -0.006 0.000 0.242 456 A C 1.517 179.103 177.584 0.003 0.000 1.077 456 A CA 0.255 52.297 52.037 0.009 0.000 0.781 456 A CB 0.006 19.022 19.000 0.026 0.000 1.020 456 A HN 0.327 nan 8.150 nan 0.000 0.494 457 A N 0.996 123.817 122.820 0.003 0.000 1.845 457 A HA -0.038 4.279 4.320 -0.006 0.000 0.215 457 A C 1.091 178.674 177.584 -0.001 0.000 1.195 457 A CA 1.847 53.883 52.037 -0.000 0.000 0.616 457 A CB -0.359 18.641 19.000 -0.001 0.000 0.832 457 A HN 0.793 nan 8.150 nan 0.000 0.443 458 D N -1.185 119.216 120.400 0.001 0.000 2.456 458 D HA 0.391 5.028 4.640 -0.006 0.000 0.219 458 D C 0.877 177.178 176.300 0.002 0.000 1.126 458 D CA -0.316 53.684 54.000 -0.001 0.000 0.890 458 D CB 0.668 41.467 40.800 -0.002 0.000 1.025 458 D HN 0.056 nan 8.370 nan 0.000 0.511 459 R N 2.096 122.594 120.500 -0.004 0.000 2.148 459 R HA -0.009 4.328 4.340 -0.006 0.000 0.223 459 R C 1.740 178.037 176.300 -0.005 0.000 1.088 459 R CA 0.429 56.526 56.100 -0.005 0.000 0.985 459 R CB -0.214 30.073 30.300 -0.020 0.000 0.880 459 R HN 0.390 nan 8.270 nan 0.000 0.451 460 L N 0.697 121.912 121.223 -0.013 0.000 2.027 460 L HA -0.094 4.243 4.340 -0.006 0.000 0.206 460 L C 1.987 178.855 176.870 -0.004 0.000 1.074 460 L CA 1.945 56.774 54.840 -0.018 0.000 0.745 460 L CB -0.620 41.424 42.059 -0.025 0.000 0.898 460 L HN 0.076 nan 8.230 nan 0.000 0.433 461 E N -0.064 120.136 120.200 -0.000 0.000 2.110 461 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 461 E C 2.076 178.688 176.600 0.019 0.000 0.988 461 E CA 1.501 57.903 56.400 0.003 0.000 0.804 461 E CB -0.373 29.325 29.700 -0.003 0.000 0.745 461 E HN 0.545 nan 8.360 nan 0.000 0.458 462 A N 0.840 123.685 122.820 0.041 0.000 1.877 462 A HA -0.079 4.238 4.320 -0.006 0.000 0.216 462 A C 2.474 180.170 177.584 0.187 0.000 1.186 462 A CA 2.241 54.341 52.037 0.105 0.000 0.620 462 A CB -1.130 17.943 19.000 0.123 0.000 0.822 462 A HN 0.396 nan 8.150 nan 0.000 0.443 463 A N -0.625 122.263 122.820 0.114 0.000 1.902 463 A HA -0.158 4.159 4.320 -0.006 0.000 0.217 463 A C 1.965 179.608 177.584 0.098 0.000 1.181 463 A CA 1.699 53.799 52.037 0.105 0.000 0.623 463 A CB -0.432 18.574 19.000 0.010 0.000 0.818 463 A HN 0.479 nan 8.150 nan 0.000 0.443 464 E N -0.568 119.660 120.200 0.047 0.000 2.110 464 E HA -0.158 4.188 4.350 -0.006 0.000 0.193 464 E C 2.096 178.712 176.600 0.027 0.000 0.988 464 E CA 1.041 57.456 56.400 0.026 0.000 0.804 464 E CB -0.363 29.338 29.700 0.002 0.000 0.745 464 E HN 0.523 nan 8.360 nan 0.000 0.458 465 M N -0.316 119.283 119.600 -0.002 0.000 2.080 465 M HA -0.176 4.301 4.480 -0.006 0.000 0.260 465 M C 2.201 178.429 176.300 -0.119 0.000 1.068 465 M CA 1.429 56.673 55.300 -0.092 0.000 1.109 465 M CB -1.183 31.301 32.600 -0.194 0.000 1.342 465 M HN 0.141 nan 8.290 nan 0.000 0.405 466 Y N -0.169 120.141 120.300 0.016 0.000 2.242 466 Y HA -0.136 4.411 4.550 -0.005 0.000 0.291 466 Y C 2.727 178.664 175.900 0.062 0.000 1.137 466 Y CA 1.582 59.700 58.100 0.030 0.000 1.181 466 Y CB -0.594 37.872 38.460 0.011 0.000 0.989 466 Y HN 0.227 nan 8.280 nan 0.000 0.527 467 R N 0.880 121.493 120.500 0.189 0.000 2.070 467 R HA -0.193 4.143 4.340 -0.006 0.000 0.233 467 R C 2.002 178.417 176.300 0.193 0.000 1.137 467 R CA 1.944 58.139 56.100 0.158 0.000 0.945 467 R CB -0.143 30.202 30.300 0.076 0.000 0.845 467 R HN 0.248 nan 8.270 nan 0.000 0.430 468 K N -0.088 120.392 120.400 0.135 0.000 2.097 468 K HA -0.095 4.222 4.320 -0.006 0.000 0.206 468 K C 2.127 178.833 176.600 0.177 0.000 1.049 468 K CA 1.353 57.734 56.287 0.157 0.000 0.933 468 K CB -0.154 32.395 32.500 0.082 0.000 0.717 468 K HN 0.247 nan 8.250 nan 0.000 0.442 469 A N 1.634 124.522 122.820 0.113 0.000 1.858 469 A HA -0.153 4.164 4.320 -0.006 0.000 0.216 469 A C 2.409 180.092 177.584 0.164 0.000 1.190 469 A CA 2.013 54.109 52.037 0.097 0.000 0.617 469 A CB -0.852 18.165 19.000 0.028 0.000 0.827 469 A HN 0.336 nan 8.150 nan 0.000 0.443 470 A N -1.796 121.155 122.820 0.218 0.000 1.930 470 A HA -0.154 4.163 4.320 -0.006 0.000 0.217 470 A C 2.122 179.899 177.584 0.320 0.000 1.175 470 A CA 1.278 53.464 52.037 0.249 0.000 0.627 470 A CB -0.806 18.347 19.000 0.255 0.000 0.815 470 A HN 0.842 nan 8.150 nan 0.000 0.443 471 W N 0.765 122.175 121.300 0.183 0.000 2.379 471 W HA -0.158 4.498 4.660 -0.006 0.000 0.307 471 W C 1.936 178.603 176.519 0.246 0.000 1.200 471 W CA 2.066 59.563 57.345 0.254 0.000 1.297 471 W CB -0.072 29.504 29.460 0.193 0.000 1.140 471 W HN 0.498 nan 8.180 nan 0.000 0.507 472 E N 0.881 121.216 120.200 0.224 0.000 2.106 472 E HA -0.129 4.218 4.350 -0.006 0.000 0.192 472 E C 2.127 178.720 176.600 -0.012 0.000 0.984 472 E CA 2.038 58.481 56.400 0.073 0.000 0.806 472 E CB -0.637 29.127 29.700 0.106 0.000 0.750 472 E HN 0.116 nan 8.360 nan 0.000 0.458 473 A N -0.086 122.761 122.820 0.045 0.000 1.902 473 A HA -0.181 4.135 4.320 -0.006 0.000 0.217 473 A C 2.225 179.798 177.584 -0.019 0.000 1.181 473 A CA 1.613 53.664 52.037 0.023 0.000 0.623 473 A CB -1.083 17.960 19.000 0.072 0.000 0.818 473 A HN 0.569 nan 8.150 nan 0.000 0.443 474 Y N 0.632 120.840 120.300 -0.154 0.000 2.114 474 Y HA -0.170 4.377 4.550 -0.005 0.000 0.284 474 Y C 1.875 177.547 175.900 -0.381 0.000 1.143 474 Y CA 1.827 59.758 58.100 -0.282 0.000 1.135 474 Y CB -0.518 37.720 38.460 -0.369 0.000 0.980 474 Y HN 0.190 nan 8.280 nan 0.000 0.499 475 L N 0.292 121.046 121.223 -0.781 0.000 2.042 475 L HA -0.239 4.098 4.340 -0.006 0.000 0.210 475 L C 2.863 179.458 176.870 -0.457 0.000 1.076 475 L CA 1.811 56.190 54.840 -0.768 0.000 0.749 475 L CB -0.990 40.796 42.059 -0.454 0.000 0.893 475 L HN 0.478 nan 8.230 nan 0.000 0.432 476 S N -0.150 115.379 115.700 -0.284 0.000 2.382 476 S HA -0.260 4.206 4.470 -0.006 0.000 0.228 476 S C 2.136 176.627 174.600 -0.183 0.000 1.027 476 S CA 1.098 59.190 58.200 -0.179 0.000 0.991 476 S CB -0.396 62.740 63.200 -0.106 0.000 0.823 476 S HN 0.379 nan 8.310 nan 0.000 0.469 477 R N 0.401 120.776 120.500 -0.209 0.000 2.115 477 R HA 0.173 4.510 4.340 -0.006 0.000 0.230 477 R C 2.345 178.515 176.300 -0.217 0.000 1.111 477 R CA 1.009 57.007 56.100 -0.171 0.000 0.976 477 R CB -0.322 29.901 30.300 -0.127 0.000 0.870 477 R HN 0.470 nan 8.270 nan 0.000 0.445 478 L N -0.202 120.808 121.223 -0.355 0.000 2.156 478 L HA 0.035 4.372 4.340 -0.006 0.000 0.208 478 L C 1.007 177.740 176.870 -0.229 0.000 1.095 478 L CA 0.952 55.584 54.840 -0.347 0.000 0.770 478 L CB -0.279 41.445 42.059 -0.558 0.000 0.914 478 L HN 0.579 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.675 108.800 -0.209 0.000 5.446 479 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 479 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 479 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925