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 2ii5_1_E DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G C 0.000 174.898 174.900 -0.003 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 189 K N 1.415 121.813 120.400 -0.004 0.000 2.535 189 K HA 0.389 4.709 4.320 -0.000 0.000 0.250 189 K C -1.063 175.535 176.600 -0.004 0.000 0.948 189 K CA -0.681 55.603 56.287 -0.004 0.000 0.796 189 K CB 2.211 34.709 32.500 -0.003 0.000 1.216 189 K HN 0.051 nan 8.250 nan 0.000 0.432 190 D N 1.327 121.724 120.400 -0.005 0.000 2.364 190 D HA 0.091 4.731 4.640 -0.000 0.000 0.236 190 D C 0.031 176.328 176.300 -0.005 0.000 1.221 190 D CA 0.582 54.579 54.000 -0.005 0.000 0.891 190 D CB 0.586 41.383 40.800 -0.005 0.000 1.190 190 D HN 0.241 nan 8.370 nan 0.000 0.449 191 R N -0.456 120.040 120.500 -0.006 0.000 2.523 191 R HA 0.275 4.615 4.340 -0.000 0.000 0.278 191 R C -1.523 174.772 176.300 -0.008 0.000 1.150 191 R CA -0.464 55.632 56.100 -0.006 0.000 0.987 191 R CB 1.137 31.433 30.300 -0.007 0.000 1.232 191 R HN 0.330 nan 8.270 nan 0.000 0.424 192 T N 3.234 117.784 114.554 -0.006 0.000 2.771 192 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 192 T C -0.787 173.911 174.700 -0.005 0.000 0.982 192 T CA -0.586 61.510 62.100 -0.006 0.000 0.978 192 T CB 1.359 70.225 68.868 -0.004 0.000 0.930 192 T HN 0.449 nan 8.240 nan 0.000 0.447 193 E N 3.155 123.351 120.200 -0.007 0.000 2.235 193 E HA 0.317 4.667 4.350 -0.000 0.000 0.252 193 E C -2.376 174.223 176.600 -0.001 0.000 0.886 193 E CA -1.921 54.477 56.400 -0.004 0.000 0.767 193 E CB 1.001 30.695 29.700 -0.010 0.000 1.205 193 E HN 0.405 nan 8.360 nan 0.000 0.421 194 P HA -0.148 nan 4.420 nan 0.000 0.265 194 P C -0.608 176.705 177.300 0.021 0.000 1.151 194 P CA 0.281 63.389 63.100 0.013 0.000 0.755 194 P CB 0.330 32.040 31.700 0.017 0.000 0.756 195 V N 4.788 124.717 119.914 0.026 0.000 2.408 195 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 195 V C 0.822 176.963 176.094 0.079 0.000 1.047 195 V CA 0.237 62.565 62.300 0.047 0.000 0.937 195 V CB 0.263 32.111 31.823 0.042 0.000 0.999 195 V HN 0.453 nan 8.190 nan 0.000 0.472 196 K N 2.993 123.472 120.400 0.132 0.000 2.267 196 K HA 0.667 4.987 4.320 -0.000 0.000 0.246 196 K C 1.091 177.778 176.600 0.146 0.000 0.954 196 K CA 0.076 56.437 56.287 0.125 0.000 0.824 196 K CB 1.941 34.512 32.500 0.118 0.000 1.167 196 K HN 0.763 nan 8.250 nan 0.000 0.431 197 G N 2.259 111.109 108.800 0.083 0.000 2.752 197 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.349 197 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.349 197 G C 0.741 175.659 174.900 0.030 0.000 1.181 197 G CA 1.101 46.240 45.100 0.065 0.000 0.949 197 G HN 0.632 nan 8.290 nan 0.000 0.562 198 F N 1.267 121.137 119.950 -0.134 0.000 2.416 198 F HA 0.222 4.749 4.527 0.000 0.000 0.296 198 F C 2.719 178.411 175.800 -0.180 0.000 1.099 198 F CA 1.751 59.640 58.000 -0.185 0.000 1.427 198 F CB 0.028 38.871 39.000 -0.263 0.000 1.079 198 F HN 0.481 nan 8.300 nan 0.000 0.536 199 H N -0.770 118.407 119.070 0.180 0.000 2.521 199 H HA -0.067 4.489 4.556 -0.000 0.000 0.286 199 H C 1.958 177.313 175.328 0.044 0.000 1.034 199 H CA 0.973 57.086 56.048 0.108 0.000 1.278 199 H CB -0.022 29.787 29.762 0.079 0.000 1.386 199 H HN 0.155 nan 8.280 nan 0.000 0.567 200 K N 0.443 120.900 120.400 0.094 0.000 2.097 200 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 200 K C 2.467 179.053 176.600 -0.024 0.000 1.050 200 K CA 0.747 57.049 56.287 0.025 0.000 0.938 200 K CB -0.033 32.462 32.500 -0.009 0.000 0.718 200 K HN 0.262 nan 8.250 nan 0.000 0.442 201 A N 1.654 124.419 122.820 -0.091 0.000 1.917 201 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 201 A C 2.119 179.684 177.584 -0.032 0.000 1.182 201 A CA 1.783 53.748 52.037 -0.121 0.000 0.633 201 A CB -0.500 18.340 19.000 -0.266 0.000 0.819 201 A HN 0.313 nan 8.150 nan 0.000 0.448 202 M N -0.463 119.151 119.600 0.024 0.000 2.229 202 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 202 M C 1.829 178.149 176.300 0.033 0.000 1.063 202 M CA 1.414 56.742 55.300 0.048 0.000 1.114 202 M CB -0.149 32.507 32.600 0.093 0.000 1.387 202 M HN 0.227 nan 8.290 nan 0.000 0.420 203 V N 0.541 120.474 119.914 0.031 0.000 2.343 203 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 203 V C 2.173 178.271 176.094 0.006 0.000 1.051 203 V CA 1.934 64.246 62.300 0.019 0.000 1.036 203 V CB -0.706 31.130 31.823 0.021 0.000 0.654 203 V HN 0.469 nan 8.190 nan 0.000 0.451 204 K N -0.474 119.923 120.400 -0.004 0.000 2.057 204 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 204 K C 2.316 178.913 176.600 -0.005 0.000 1.050 204 K CA 1.790 58.070 56.287 -0.011 0.000 0.935 204 K CB -0.376 32.108 32.500 -0.027 0.000 0.715 204 K HN 0.451 nan 8.250 nan 0.000 0.439 205 T N 1.154 115.706 114.554 -0.003 0.000 2.643 205 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 205 T C 1.746 176.456 174.700 0.015 0.000 1.045 205 T CA 1.247 63.350 62.100 0.005 0.000 1.155 205 T CB -0.067 68.806 68.868 0.008 0.000 0.863 205 T HN 0.076 nan 8.240 nan 0.000 0.420 206 M N 1.580 121.190 119.600 0.016 0.000 2.202 206 M HA -0.033 4.447 4.480 -0.000 0.000 0.262 206 M C 2.524 178.831 176.300 0.011 0.000 1.063 206 M CA 1.185 56.494 55.300 0.015 0.000 1.097 206 M CB -1.635 30.971 32.600 0.010 0.000 1.382 206 M HN 0.138 nan 8.290 nan 0.000 0.413 207 S N 0.904 116.609 115.700 0.009 0.000 2.368 207 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 207 S C 2.098 176.707 174.600 0.015 0.000 1.030 207 S CA 1.317 59.522 58.200 0.008 0.000 0.999 207 S CB -0.350 62.853 63.200 0.004 0.000 0.844 207 S HN 0.595 nan 8.310 nan 0.000 0.459 208 A N 1.375 124.205 122.820 0.016 0.000 1.969 208 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 208 A C 2.241 179.847 177.584 0.037 0.000 1.169 208 A CA 1.466 53.515 52.037 0.020 0.000 0.635 208 A CB -0.854 18.153 19.000 0.012 0.000 0.810 208 A HN 0.506 nan 8.150 nan 0.000 0.445 209 A N -0.433 122.418 122.820 0.052 0.000 2.178 209 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 209 A C 1.940 179.599 177.584 0.126 0.000 1.157 209 A CA 1.043 53.145 52.037 0.107 0.000 0.689 209 A CB -0.553 18.526 19.000 0.131 0.000 0.787 209 A HN 0.492 nan 8.150 nan 0.000 0.465 210 L N -1.060 120.200 121.223 0.062 0.000 2.275 210 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 210 L C 2.125 179.032 176.870 0.063 0.000 1.119 210 L CA 1.172 56.040 54.840 0.047 0.000 0.790 210 L CB -0.252 41.819 42.059 0.019 0.000 0.919 210 L HN 0.331 nan 8.230 nan 0.000 0.443 211 K N 0.066 120.501 120.400 0.058 0.000 2.504 211 K HA 0.067 4.387 4.320 -0.000 0.000 0.195 211 K C 0.266 176.904 176.600 0.064 0.000 1.036 211 K CA 0.444 56.760 56.287 0.048 0.000 0.984 211 K CB 0.080 32.598 32.500 0.030 0.000 0.788 211 K HN 0.264 nan 8.250 nan 0.000 0.488 212 I N 2.546 123.181 120.570 0.108 0.000 2.321 212 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 212 I C -2.424 173.810 176.117 0.195 0.000 0.998 212 I CA -2.704 58.656 61.300 0.101 0.000 1.227 212 I CB 1.305 39.319 38.000 0.023 0.000 1.368 212 I HN -0.252 nan 8.210 nan 0.000 0.466 213 P HA 0.207 nan 4.420 nan 0.000 0.284 213 P C -1.019 176.410 177.300 0.215 0.000 1.343 213 P CA -0.328 62.876 63.100 0.173 0.000 0.826 213 P CB 0.101 31.867 31.700 0.110 0.000 0.956 214 H N 2.610 121.747 119.070 0.112 0.000 2.690 214 H HA 0.311 4.867 4.556 -0.000 0.000 0.314 214 H C -0.483 174.981 175.328 0.228 0.000 1.069 214 H CA 0.161 56.290 56.048 0.135 0.000 1.436 214 H CB -0.067 29.738 29.762 0.071 0.000 1.462 214 H HN 0.306 nan 8.280 nan 0.000 0.511 215 F N 2.614 122.676 119.950 0.187 0.000 2.436 215 F HA 0.566 5.093 4.527 0.000 0.000 0.340 215 F C 0.253 176.164 175.800 0.185 0.000 1.113 215 F CA -0.977 57.145 58.000 0.203 0.000 1.022 215 F CB 1.215 40.406 39.000 0.318 0.000 1.128 215 F HN 0.526 nan 8.300 nan 0.000 0.466 216 G N 5.315 113.810 108.800 -0.508 0.000 2.368 216 G HA2 0.422 4.382 3.960 -0.000 0.000 0.320 216 G HA3 0.422 4.382 3.960 -0.000 0.000 0.320 216 G C -2.410 172.076 174.900 -0.690 0.000 1.158 216 G CA -0.490 44.353 45.100 -0.429 0.000 0.912 216 G HN 0.752 nan 8.290 nan 0.000 0.456 217 Y N 1.987 121.979 120.300 -0.513 0.000 2.361 217 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 217 Y C -0.383 175.510 175.900 -0.012 0.000 0.965 217 Y CA -1.243 56.690 58.100 -0.280 0.000 1.091 217 Y CB 1.288 39.647 38.460 -0.169 0.000 1.182 217 Y HN 0.635 nan 8.280 nan 0.000 0.450 218 C N 4.438 123.433 119.300 -0.509 0.000 2.771 218 C HA 0.751 5.211 4.460 -0.000 0.000 0.333 218 C C -0.788 174.017 174.990 -0.309 0.000 1.267 218 C CA -0.462 58.403 59.018 -0.254 0.000 1.721 218 C CB 1.849 29.463 27.740 -0.209 0.000 2.222 218 C HN 0.917 nan 8.230 nan 0.000 0.485 219 D N -0.722 119.700 120.400 0.037 0.000 2.643 219 D HA 0.421 5.061 4.640 -0.000 0.000 0.283 219 D C -1.468 174.927 176.300 0.157 0.000 1.242 219 D CA -0.305 53.749 54.000 0.091 0.000 0.863 219 D CB 1.723 42.632 40.800 0.182 0.000 1.382 219 D HN 0.806 nan 8.370 nan 0.000 0.444 220 E N -0.611 119.657 120.200 0.112 0.000 2.207 220 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 220 E C -0.864 175.768 176.600 0.053 0.000 0.927 220 E CA -1.001 55.425 56.400 0.043 0.000 0.799 220 E CB 2.354 32.062 29.700 0.013 0.000 1.172 220 E HN 0.146 nan 8.360 nan 0.000 0.404 221 V N 0.041 119.963 119.914 0.013 0.000 2.735 221 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 221 V C -1.193 174.876 176.094 -0.042 0.000 1.061 221 V CA -0.905 61.398 62.300 0.006 0.000 0.913 221 V CB 1.865 33.697 31.823 0.015 0.000 1.005 221 V HN 0.837 nan 8.190 nan 0.000 0.428 222 D N 4.292 124.666 120.400 -0.043 0.000 2.380 222 D HA 0.337 4.977 4.640 -0.000 0.000 0.230 222 D C 0.521 176.773 176.300 -0.079 0.000 1.154 222 D CA -0.081 53.884 54.000 -0.058 0.000 0.859 222 D CB 1.233 42.007 40.800 -0.042 0.000 1.045 222 D HN 0.700 nan 8.370 nan 0.000 0.495 223 L N 3.232 124.399 121.223 -0.093 0.000 2.653 223 L HA 0.039 4.379 4.340 -0.000 0.000 0.231 223 L C 1.905 178.720 176.870 -0.093 0.000 1.153 223 L CA -0.078 54.698 54.840 -0.107 0.000 0.933 223 L CB -0.031 41.941 42.059 -0.144 0.000 1.175 223 L HN 0.332 nan 8.230 nan 0.000 0.473 224 T N -0.345 114.163 114.554 -0.077 0.000 2.597 224 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 224 T C 1.752 176.416 174.700 -0.059 0.000 1.053 224 T CA 1.537 63.602 62.100 -0.060 0.000 1.165 224 T CB -0.036 68.802 68.868 -0.051 0.000 0.863 224 T HN 0.302 nan 8.240 nan 0.000 0.427 225 E N 0.729 120.884 120.200 -0.074 0.000 2.058 225 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 225 E C 2.283 178.823 176.600 -0.099 0.000 0.997 225 E CA 0.708 57.059 56.400 -0.083 0.000 0.801 225 E CB -0.525 29.115 29.700 -0.101 0.000 0.746 225 E HN 0.378 nan 8.360 nan 0.000 0.450 226 L N 0.699 121.850 121.223 -0.121 0.000 2.083 226 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 226 L C 2.394 179.210 176.870 -0.090 0.000 1.083 226 L CA 1.041 55.772 54.840 -0.181 0.000 0.752 226 L CB -0.227 41.729 42.059 -0.173 0.000 0.899 226 L HN 0.023 nan 8.230 nan 0.000 0.433 227 V N 0.365 120.299 119.914 0.034 0.000 2.295 227 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 227 V C 2.562 178.677 176.094 0.035 0.000 1.049 227 V CA 2.198 64.595 62.300 0.162 0.000 1.024 227 V CB -0.630 31.260 31.823 0.111 0.000 0.648 227 V HN 0.525 nan 8.190 nan 0.000 0.447 228 K N 0.137 120.530 120.400 -0.012 0.000 2.026 228 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 228 K C 2.222 178.794 176.600 -0.047 0.000 1.048 228 K CA 1.866 58.137 56.287 -0.027 0.000 0.929 228 K CB -0.382 32.101 32.500 -0.029 0.000 0.713 228 K HN 0.317 nan 8.250 nan 0.000 0.439 229 L N 1.853 123.029 121.223 -0.078 0.000 2.043 229 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 229 L C 2.832 179.646 176.870 -0.093 0.000 1.075 229 L CA 1.994 56.778 54.840 -0.093 0.000 0.752 229 L CB -0.433 41.531 42.059 -0.160 0.000 0.891 229 L HN 0.287 nan 8.230 nan 0.000 0.432 230 R N -0.925 119.476 120.500 -0.165 0.000 2.066 230 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 230 R C 2.127 178.382 176.300 -0.075 0.000 1.131 230 R CA 1.308 57.320 56.100 -0.145 0.000 0.955 230 R CB -0.269 29.824 30.300 -0.345 0.000 0.851 230 R HN 0.311 nan 8.270 nan 0.000 0.432 231 E N 1.226 121.385 120.200 -0.068 0.000 2.114 231 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 231 E C 1.784 178.368 176.600 -0.027 0.000 1.008 231 E CA 2.133 58.506 56.400 -0.045 0.000 0.810 231 E CB -0.199 29.483 29.700 -0.030 0.000 0.739 231 E HN 0.702 nan 8.360 nan 0.000 0.456 232 E N 0.196 120.387 120.200 -0.016 0.000 2.208 232 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 232 E C 2.249 178.861 176.600 0.020 0.000 0.988 232 E CA 0.541 56.941 56.400 -0.001 0.000 0.828 232 E CB -0.261 29.440 29.700 0.001 0.000 0.763 232 E HN 0.240 nan 8.360 nan 0.000 0.478 233 L N 0.766 122.014 121.223 0.042 0.000 2.307 233 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 233 L C 2.355 179.269 176.870 0.073 0.000 1.099 233 L CA 0.395 55.282 54.840 0.078 0.000 0.816 233 L CB -0.160 41.992 42.059 0.156 0.000 0.952 233 L HN 0.035 nan 8.230 nan 0.000 0.455 234 K N 0.630 121.057 120.400 0.044 0.000 2.032 234 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 234 K C -0.275 176.378 176.600 0.088 0.000 1.054 234 K CA 1.954 58.268 56.287 0.045 0.000 0.941 234 K CB -1.466 31.023 32.500 -0.019 0.000 0.720 234 K HN 0.253 nan 8.250 nan 0.000 0.449 235 P HA -0.161 nan 4.420 nan 0.000 0.216 235 P C 1.264 178.644 177.300 0.133 0.000 1.150 235 P CA 1.131 64.280 63.100 0.082 0.000 0.843 235 P CB -0.080 31.635 31.700 0.026 0.000 0.787 236 I N -0.680 119.940 120.570 0.083 0.000 2.315 236 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 236 I C 2.162 178.321 176.117 0.070 0.000 1.117 236 I CA 1.292 62.622 61.300 0.050 0.000 1.404 236 I CB -2.169 35.834 38.000 0.006 0.000 1.071 236 I HN -0.089 nan 8.210 nan 0.000 0.419 237 A N 0.137 123.039 122.820 0.137 0.000 1.935 237 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 237 A C 2.233 179.935 177.584 0.197 0.000 1.178 237 A CA 0.329 52.490 52.037 0.207 0.000 0.640 237 A CB -0.906 18.233 19.000 0.230 0.000 0.825 237 A HN 0.290 nan 8.150 nan 0.000 0.447 238 F N 1.457 121.434 119.950 0.046 0.000 2.091 238 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 238 F C 2.414 178.232 175.800 0.031 0.000 1.103 238 F CA 1.543 59.561 58.000 0.030 0.000 1.228 238 F CB -0.335 38.672 39.000 0.012 0.000 0.984 238 F HN 0.229 nan 8.300 nan 0.000 0.477 239 A N -0.300 122.594 122.820 0.124 0.000 2.119 239 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 239 A C 2.097 179.661 177.584 -0.033 0.000 1.153 239 A CA 0.976 53.029 52.037 0.027 0.000 0.692 239 A CB -0.560 18.485 19.000 0.075 0.000 0.799 239 A HN 0.466 nan 8.150 nan 0.000 0.458 240 R N -1.469 119.032 120.500 0.001 0.000 2.393 240 R HA 0.237 4.577 4.340 -0.000 0.000 0.244 240 R C 0.968 177.300 176.300 0.054 0.000 0.920 240 R CA 0.507 56.626 56.100 0.032 0.000 1.076 240 R CB 0.151 30.485 30.300 0.057 0.000 1.119 240 R HN 0.611 nan 8.270 nan 0.000 0.524 241 G N 1.214 109.976 108.800 -0.063 0.000 2.132 241 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.234 241 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.234 241 G C -0.127 174.725 174.900 -0.080 0.000 0.989 241 G CA -0.341 44.685 45.100 -0.124 0.000 0.676 241 G HN 0.121 nan 8.290 nan 0.000 0.522 242 I N 0.074 120.635 120.570 -0.015 0.000 2.509 242 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 242 I C 0.316 176.456 176.117 0.038 0.000 1.020 242 I CA -1.586 59.715 61.300 0.001 0.000 1.088 242 I CB 1.785 39.795 38.000 0.017 0.000 1.267 242 I HN -0.008 nan 8.210 nan 0.000 0.430 243 K N 4.567 124.974 120.400 0.012 0.000 2.276 243 K HA 0.330 4.650 4.320 -0.000 0.000 0.285 243 K C -0.906 175.691 176.600 -0.006 0.000 1.062 243 K CA -0.677 55.634 56.287 0.039 0.000 0.918 243 K CB 0.896 33.411 32.500 0.026 0.000 1.055 243 K HN 0.310 nan 8.250 nan 0.000 0.477 244 L N 4.358 125.583 121.223 0.004 0.000 2.264 244 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 244 L C -0.002 176.806 176.870 -0.103 0.000 1.039 244 L CA 0.220 55.034 54.840 -0.044 0.000 0.829 244 L CB 0.795 42.856 42.059 0.004 0.000 1.211 244 L HN 0.655 nan 8.230 nan 0.000 0.427 245 S N 3.358 118.984 115.700 -0.122 0.000 2.677 245 S HA 0.436 4.906 4.470 -0.000 0.000 0.290 245 S C 1.024 175.482 174.600 -0.237 0.000 1.124 245 S CA -0.402 57.682 58.200 -0.193 0.000 1.017 245 S CB 0.257 63.421 63.200 -0.060 0.000 1.215 245 S HN 0.408 nan 8.310 nan 0.000 0.524 246 F N 0.299 120.195 119.950 -0.090 0.000 2.325 246 F HA 0.098 4.625 4.527 -0.000 0.000 0.299 246 F C 2.534 177.989 175.800 -0.575 0.000 1.090 246 F CA 0.511 58.302 58.000 -0.349 0.000 1.392 246 F CB -0.517 38.059 39.000 -0.706 0.000 1.053 246 F HN 0.283 nan 8.300 nan 0.000 0.521 247 M N 0.136 119.653 119.600 -0.138 0.000 2.108 247 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 247 M C -0.505 175.839 176.300 0.074 0.000 1.066 247 M CA 1.843 57.169 55.300 0.044 0.000 1.107 247 M CB -2.249 30.444 32.600 0.155 0.000 1.356 247 M HN -0.024 nan 8.290 nan 0.000 0.406 248 P HA -0.121 nan 4.420 nan 0.000 0.218 248 P C 1.377 178.586 177.300 -0.152 0.000 1.149 248 P CA 1.270 64.278 63.100 -0.154 0.000 0.817 248 P CB -0.287 31.199 31.700 -0.355 0.000 0.785 249 F N -1.822 118.113 119.950 -0.024 0.000 2.084 249 F HA -0.117 4.410 4.527 -0.000 0.000 0.296 249 F C 2.197 178.132 175.800 0.224 0.000 1.111 249 F CA 1.086 59.106 58.000 0.034 0.000 1.224 249 F CB -1.520 37.458 39.000 -0.037 0.000 0.991 249 F HN -0.188 nan 8.300 nan 0.000 0.471 250 F N 0.041 120.221 119.950 0.384 0.000 2.087 250 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 250 F C 2.238 178.384 175.800 0.576 0.000 1.100 250 F CA 0.874 59.159 58.000 0.474 0.000 1.226 250 F CB -1.577 37.744 39.000 0.535 0.000 0.983 250 F HN -0.063 nan 8.300 nan 0.000 0.479 251 L N -0.045 121.533 121.223 0.591 0.000 2.046 251 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 251 L C 2.375 179.456 176.870 0.353 0.000 1.077 251 L CA 1.674 56.778 54.840 0.440 0.000 0.747 251 L CB -1.346 40.883 42.059 0.284 0.000 0.896 251 L HN 0.034 nan 8.230 nan 0.000 0.432 252 K N -0.271 120.282 120.400 0.254 0.000 2.103 252 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 252 K C 2.025 178.720 176.600 0.159 0.000 1.052 252 K CA 1.213 57.595 56.287 0.159 0.000 0.945 252 K CB -0.306 32.232 32.500 0.065 0.000 0.722 252 K HN 0.189 nan 8.250 nan 0.000 0.443 253 A N 0.416 123.368 122.820 0.221 0.000 1.972 253 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 253 A C 2.298 180.195 177.584 0.522 0.000 1.169 253 A CA 1.910 54.071 52.037 0.207 0.000 0.635 253 A CB -0.833 18.159 19.000 -0.014 0.000 0.810 253 A HN 0.389 nan 8.150 nan 0.000 0.446 254 A N -0.891 122.342 122.820 0.689 0.000 1.872 254 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 254 A C 2.478 180.235 177.584 0.288 0.000 1.187 254 A CA 1.946 54.359 52.037 0.628 0.000 0.614 254 A CB -0.970 18.397 19.000 0.611 0.000 0.826 254 A HN 0.586 nan 8.150 nan 0.000 0.442 255 S N -0.252 115.580 115.700 0.220 0.000 2.356 255 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 255 S C 1.995 176.721 174.600 0.211 0.000 1.032 255 S CA 1.559 59.854 58.200 0.158 0.000 1.005 255 S CB -0.573 62.832 63.200 0.341 0.000 0.867 255 S HN 0.450 nan 8.310 nan 0.000 0.449 256 L N 1.005 122.344 121.223 0.193 0.000 2.013 256 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 256 L C 2.863 179.917 176.870 0.307 0.000 1.073 256 L CA 1.444 56.384 54.840 0.168 0.000 0.753 256 L CB -1.123 40.876 42.059 -0.100 0.000 0.890 256 L HN 0.528 nan 8.230 nan 0.000 0.432 257 G N -0.309 108.730 108.800 0.397 0.000 2.440 257 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 257 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 257 G C 1.457 176.675 174.900 0.531 0.000 1.154 257 G CA 0.494 45.905 45.100 0.519 0.000 0.767 257 G HN 0.138 nan 8.290 nan 0.000 0.552 258 L N 0.444 121.806 121.223 0.231 0.000 2.191 258 L HA 0.110 4.450 4.340 -0.000 0.000 0.212 258 L C 2.861 179.774 176.870 0.072 0.000 1.103 258 L CA 0.830 55.614 54.840 -0.094 0.000 0.769 258 L CB -0.803 40.836 42.059 -0.699 0.000 0.908 258 L HN 0.220 nan 8.230 nan 0.000 0.438 259 L N -1.447 119.894 121.223 0.196 0.000 2.093 259 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 259 L C 2.491 179.394 176.870 0.056 0.000 1.085 259 L CA 0.827 55.769 54.840 0.171 0.000 0.755 259 L CB -0.460 41.696 42.059 0.162 0.000 0.904 259 L HN 0.275 nan 8.230 nan 0.000 0.435 260 Q N -0.608 119.216 119.800 0.041 0.000 2.245 260 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 260 Q C 0.034 175.740 176.000 -0.490 0.000 0.955 260 Q CA 1.056 56.709 55.803 -0.250 0.000 0.870 260 Q CB 0.229 28.803 28.738 -0.274 0.000 0.945 260 Q HN 0.377 nan 8.270 nan 0.000 0.461 261 F N 0.569 120.550 119.950 0.051 0.000 2.646 261 F HA 0.270 4.797 4.527 -0.000 0.000 0.336 261 F C -1.667 174.097 175.800 -0.060 0.000 1.437 261 F CA -1.776 56.220 58.000 -0.006 0.000 1.142 261 F CB 1.562 40.554 39.000 -0.014 0.000 1.530 261 F HN -0.074 nan 8.300 nan 0.000 0.591 262 P HA -0.117 nan 4.420 nan 0.000 0.230 262 P C 1.861 179.282 177.300 0.202 0.000 1.158 262 P CA 1.065 64.248 63.100 0.139 0.000 0.769 262 P CB 0.609 32.400 31.700 0.151 0.000 0.807 263 I N -0.599 120.108 120.570 0.229 0.000 2.756 263 I HA -0.150 4.020 4.170 -0.000 0.000 0.262 263 I C 1.829 177.917 176.117 -0.048 0.000 1.225 263 I CA 0.785 62.173 61.300 0.148 0.000 1.472 263 I CB -0.100 37.999 38.000 0.166 0.000 1.094 263 I HN -0.144 nan 8.210 nan 0.000 0.454 264 L N 0.175 121.331 121.223 -0.111 0.000 2.552 264 L HA -0.062 4.278 4.340 -0.000 0.000 0.227 264 L C 0.878 177.667 176.870 -0.135 0.000 1.146 264 L CA 0.548 55.254 54.840 -0.223 0.000 0.858 264 L CB -0.425 41.309 42.059 -0.541 0.000 0.969 264 L HN 0.225 nan 8.230 nan 0.000 0.451 265 N N 0.244 118.884 118.700 -0.100 0.000 2.535 265 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 265 N C -0.417 175.093 175.510 -0.000 0.000 1.408 265 N CA -0.078 52.948 53.050 -0.040 0.000 0.927 265 N CB 0.541 38.987 38.487 -0.068 0.000 1.276 265 N HN 0.141 nan 8.380 nan 0.000 0.505 266 A N -0.472 122.310 122.820 -0.063 0.000 2.387 266 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 266 A C -0.499 177.021 177.584 -0.106 0.000 1.165 266 A CA -0.535 51.413 52.037 -0.148 0.000 0.814 266 A CB 1.017 19.785 19.000 -0.385 0.000 1.357 266 A HN 0.292 nan 8.150 nan 0.000 0.443 267 S N -1.103 114.525 115.700 -0.121 0.000 2.599 267 S HA 0.785 5.255 4.470 -0.000 0.000 0.287 267 S C -0.411 174.127 174.600 -0.105 0.000 1.105 267 S CA -0.114 58.033 58.200 -0.088 0.000 0.899 267 S CB 0.987 64.159 63.200 -0.046 0.000 1.100 267 S HN 2.018 nan 8.310 nan 0.000 0.482 268 V N -1.158 118.710 119.914 -0.078 0.000 2.919 268 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 268 V C -0.678 175.391 176.094 -0.042 0.000 1.077 268 V CA -0.985 61.275 62.300 -0.068 0.000 0.977 268 V CB 1.365 33.149 31.823 -0.065 0.000 1.039 268 V HN 1.035 nan 8.190 nan 0.000 0.441 269 D N 0.771 121.151 120.400 -0.033 0.000 2.451 269 D HA 0.227 4.867 4.640 -0.000 0.000 0.259 269 D C 0.979 177.270 176.300 -0.015 0.000 1.201 269 D CA -0.090 53.898 54.000 -0.020 0.000 1.028 269 D CB 0.729 41.520 40.800 -0.016 0.000 1.095 269 D HN 0.679 nan 8.370 nan 0.000 0.539 270 E N 0.244 120.438 120.200 -0.009 0.000 2.072 270 E HA -0.311 4.039 4.350 -0.000 0.000 0.218 270 E C 0.743 177.341 176.600 -0.004 0.000 1.051 270 E CA 2.347 58.744 56.400 -0.005 0.000 0.880 270 E CB -0.594 29.104 29.700 -0.003 0.000 0.783 270 E HN 0.645 nan 8.360 nan 0.000 0.473 271 N N -1.437 117.261 118.700 -0.004 0.000 2.268 271 N HA 0.097 4.837 4.740 -0.000 0.000 0.204 271 N C -0.395 175.113 175.510 -0.004 0.000 1.124 271 N CA 0.483 53.531 53.050 -0.002 0.000 0.838 271 N CB 0.236 38.723 38.487 -0.001 0.000 0.994 271 N HN 0.271 nan 8.380 nan 0.000 0.489 272 C N 1.600 120.894 119.300 -0.010 0.000 4.350 272 C HA -0.169 4.290 4.460 -0.000 0.000 0.302 272 C C 1.488 176.471 174.990 -0.012 0.000 1.390 272 C CA 0.372 59.381 59.018 -0.015 0.000 2.016 272 C CB -1.929 25.804 27.740 -0.012 0.000 1.271 272 C HN 0.539 nan 8.230 nan 0.000 0.760 273 Q N -0.611 119.183 119.800 -0.010 0.000 2.396 273 Q HA 0.168 4.508 4.340 -0.000 0.000 0.209 273 Q C 0.305 176.302 176.000 -0.006 0.000 0.906 273 Q CA 0.692 56.492 55.803 -0.005 0.000 0.927 273 Q CB 0.195 28.932 28.738 -0.002 0.000 1.069 273 Q HN 0.890 nan 8.270 nan 0.000 0.523 274 N N 0.583 119.275 118.700 -0.015 0.000 2.235 274 N HA 0.480 5.220 4.740 -0.000 0.000 0.293 274 N C -1.753 173.730 175.510 -0.045 0.000 1.083 274 N CA -0.463 52.576 53.050 -0.017 0.000 0.801 274 N CB 2.692 41.174 38.487 -0.008 0.000 1.559 274 N HN 0.040 nan 8.380 nan 0.000 0.472 275 I N 0.832 121.364 120.570 -0.062 0.000 2.404 275 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 275 I C -0.913 175.109 176.117 -0.158 0.000 0.992 275 I CA -0.256 60.947 61.300 -0.162 0.000 1.149 275 I CB 1.179 39.024 38.000 -0.258 0.000 1.315 275 I HN 0.424 nan 8.210 nan 0.000 0.446 276 T N 6.686 121.129 114.554 -0.186 0.000 2.772 276 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 276 T C -0.824 173.773 174.700 -0.172 0.000 0.994 276 T CA -0.108 61.935 62.100 -0.094 0.000 0.951 276 T CB 0.241 69.088 68.868 -0.034 0.000 0.933 276 T HN 0.274 nan 8.240 nan 0.000 0.447 277 Y N 2.699 123.005 120.300 0.010 0.000 2.335 277 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 277 Y C 1.104 177.019 175.900 0.025 0.000 1.094 277 Y CA -0.432 57.677 58.100 0.015 0.000 1.253 277 Y CB 0.759 39.226 38.460 0.011 0.000 1.203 277 Y HN 0.185 nan 8.280 nan 0.000 0.508 278 K N 2.852 123.349 120.400 0.162 0.000 2.293 278 K HA 0.426 4.746 4.320 -0.000 0.000 0.267 278 K C 0.505 177.191 176.600 0.143 0.000 1.010 278 K CA -0.236 56.125 56.287 0.124 0.000 0.875 278 K CB 1.775 34.334 32.500 0.098 0.000 1.106 278 K HN 0.828 nan 8.250 nan 0.000 0.450 279 A N 2.926 125.804 122.820 0.097 0.000 1.892 279 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 279 A C 0.989 178.584 177.584 0.019 0.000 1.188 279 A CA 1.361 53.429 52.037 0.052 0.000 0.631 279 A CB -0.078 18.934 19.000 0.019 0.000 0.822 279 A HN 0.597 nan 8.150 nan 0.000 0.447 280 S N -0.265 115.464 115.700 0.047 0.000 2.565 280 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 280 S C -0.369 174.341 174.600 0.184 0.000 1.309 280 S CA -0.304 57.916 58.200 0.034 0.000 1.043 280 S CB 0.084 63.313 63.200 0.048 0.000 0.939 280 S HN 0.558 nan 8.310 nan 0.000 0.504 281 H N 2.621 121.720 119.070 0.048 0.000 2.741 281 H HA 0.207 4.763 4.556 -0.000 0.000 0.261 281 H C -0.416 174.962 175.328 0.084 0.000 1.365 281 H CA -0.466 55.618 56.048 0.060 0.000 1.266 281 H CB -0.157 29.634 29.762 0.049 0.000 1.485 281 H HN 0.570 nan 8.280 nan 0.000 0.529 282 N N 4.460 123.282 118.700 0.203 0.000 2.602 282 N HA 0.173 4.913 4.740 -0.000 0.000 0.238 282 N C -0.490 175.130 175.510 0.183 0.000 1.084 282 N CA -0.288 52.856 53.050 0.157 0.000 0.952 282 N CB 1.029 39.584 38.487 0.113 0.000 1.244 282 N HN 0.423 nan 8.380 nan 0.000 0.512 283 I N 1.297 121.991 120.570 0.207 0.000 2.312 283 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 283 I C 1.221 177.447 176.117 0.182 0.000 1.031 283 I CA -0.763 60.690 61.300 0.255 0.000 1.293 283 I CB 0.790 38.987 38.000 0.327 0.000 1.403 283 I HN 0.392 nan 8.210 nan 0.000 0.484 284 G N 7.422 116.309 108.800 0.144 0.000 2.442 284 G HA2 0.387 4.347 3.960 -0.000 0.000 0.249 284 G HA3 0.387 4.347 3.960 -0.000 0.000 0.249 284 G C -0.155 174.800 174.900 0.092 0.000 1.263 284 G CA -0.411 44.744 45.100 0.093 0.000 0.846 284 G HN 0.467 nan 8.290 nan 0.000 0.555 285 I N 2.135 122.754 120.570 0.082 0.000 2.371 285 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 285 I C 0.813 176.965 176.117 0.058 0.000 1.031 285 I CA -1.293 60.056 61.300 0.082 0.000 1.180 285 I CB 0.568 38.617 38.000 0.081 0.000 1.336 285 I HN 0.522 nan 8.210 nan 0.000 0.467 286 A N 8.481 131.329 122.820 0.045 0.000 2.491 286 A HA 0.528 4.848 4.320 -0.000 0.000 0.261 286 A C 0.140 177.747 177.584 0.039 0.000 1.101 286 A CA 0.139 52.197 52.037 0.035 0.000 0.772 286 A CB 0.073 19.084 19.000 0.018 0.000 1.043 286 A HN 0.746 nan 8.150 nan 0.000 0.501 287 M N 2.635 122.258 119.600 0.038 0.000 2.326 287 M HA 0.287 4.767 4.480 -0.000 0.000 0.306 287 M C -1.328 174.990 176.300 0.031 0.000 1.054 287 M CA -0.583 54.737 55.300 0.033 0.000 0.922 287 M CB 2.243 34.859 32.600 0.027 0.000 1.632 287 M HN 0.538 nan 8.290 nan 0.000 0.436 288 D N 2.717 123.134 120.400 0.028 0.000 2.274 288 D HA 0.380 5.020 4.640 -0.000 0.000 0.239 288 D C -0.482 175.828 176.300 0.016 0.000 1.104 288 D CA 0.188 54.205 54.000 0.029 0.000 0.840 288 D CB 1.613 42.432 40.800 0.032 0.000 1.100 288 D HN 0.480 nan 8.370 nan 0.000 0.477 289 T N 0.923 115.480 114.554 0.005 0.000 2.950 289 T HA 0.142 4.492 4.350 -0.000 0.000 0.288 289 T C 1.479 176.178 174.700 -0.002 0.000 1.035 289 T CA -0.802 61.288 62.100 -0.016 0.000 1.028 289 T CB 1.697 70.532 68.868 -0.055 0.000 1.109 289 T HN 0.249 nan 8.240 nan 0.000 0.514 290 E N 0.665 120.861 120.200 -0.007 0.000 2.301 290 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 290 E C 0.000 176.618 176.600 0.030 0.000 1.017 290 E CA 1.196 57.603 56.400 0.012 0.000 0.831 290 E CB -0.099 29.598 29.700 -0.004 0.000 0.742 290 E HN 0.495 nan 8.360 nan 0.000 0.491 291 Q N -0.176 119.600 119.800 -0.041 0.000 2.644 291 Q HA 0.445 4.785 4.340 -0.000 0.000 0.245 291 Q C 0.048 175.968 176.000 -0.135 0.000 1.064 291 Q CA 0.233 55.972 55.803 -0.107 0.000 0.860 291 Q CB 1.700 30.279 28.738 -0.266 0.000 1.145 291 Q HN 0.276 nan 8.270 nan 0.000 0.515 292 G N 0.850 109.683 108.800 0.055 0.000 2.632 292 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 292 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 292 G C -1.412 173.554 174.900 0.109 0.000 1.341 292 G CA -0.588 44.594 45.100 0.137 0.000 0.880 292 G HN 0.551 nan 8.290 nan 0.000 0.566 293 L N 0.164 121.475 121.223 0.146 0.000 2.272 293 L HA 0.880 5.220 4.340 -0.000 0.000 0.289 293 L C -0.091 176.856 176.870 0.127 0.000 1.032 293 L CA -0.683 54.222 54.840 0.109 0.000 0.810 293 L CB 1.160 43.276 42.059 0.095 0.000 1.205 293 L HN 0.813 nan 8.230 nan 0.000 0.422 294 I N 5.067 125.688 120.570 0.084 0.000 2.498 294 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 294 I C -1.219 174.936 176.117 0.064 0.000 1.032 294 I CA -0.572 60.781 61.300 0.088 0.000 1.073 294 I CB 1.975 40.010 38.000 0.057 0.000 1.251 294 I HN 0.384 nan 8.210 nan 0.000 0.426 295 V N 8.847 128.803 119.914 0.069 0.000 2.320 295 V HA 0.413 4.532 4.120 -0.000 0.000 0.268 295 V C -2.233 173.895 176.094 0.057 0.000 1.021 295 V CA -1.157 61.176 62.300 0.055 0.000 0.813 295 V CB 0.576 32.427 31.823 0.047 0.000 1.054 295 V HN 0.578 nan 8.190 nan 0.000 0.444 296 P HA 0.465 nan 4.420 nan 0.000 0.278 296 P C -1.115 176.220 177.300 0.058 0.000 1.266 296 P CA -0.483 62.648 63.100 0.051 0.000 0.807 296 P CB 1.399 33.123 31.700 0.041 0.000 1.094 297 N N -2.047 116.689 118.700 0.060 0.000 2.284 297 N HA 0.394 5.134 4.740 -0.000 0.000 0.289 297 N C -1.492 174.060 175.510 0.069 0.000 1.179 297 N CA -1.019 52.077 53.050 0.075 0.000 0.774 297 N CB 1.165 39.704 38.487 0.086 0.000 1.548 297 N HN -0.049 nan 8.380 nan 0.000 0.473 298 V N 1.748 121.712 119.914 0.083 0.000 2.368 298 V HA 0.206 4.326 4.120 -0.000 0.000 0.266 298 V C 0.127 176.269 176.094 0.079 0.000 1.045 298 V CA -0.658 61.683 62.300 0.069 0.000 0.899 298 V CB 0.335 32.202 31.823 0.073 0.000 1.006 298 V HN 0.578 nan 8.190 nan 0.000 0.470 299 K N 4.725 125.159 120.400 0.057 0.000 2.447 299 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 299 K C 0.579 177.211 176.600 0.053 0.000 1.031 299 K CA 0.130 56.451 56.287 0.056 0.000 1.019 299 K CB 0.018 32.541 32.500 0.038 0.000 0.918 299 K HN 0.700 nan 8.250 nan 0.000 0.476 300 N N 1.308 120.045 118.700 0.062 0.000 2.756 300 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 300 N C 0.767 176.300 175.510 0.038 0.000 1.062 300 N CA 0.496 53.564 53.050 0.030 0.000 0.696 300 N CB -1.481 37.010 38.487 0.007 0.000 0.946 300 N HN 0.331 nan 8.380 nan 0.000 0.548 301 V N 0.528 120.501 119.914 0.098 0.000 2.453 301 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 301 V C 2.575 178.719 176.094 0.084 0.000 1.068 301 V CA 2.443 64.811 62.300 0.112 0.000 1.070 301 V CB -0.209 31.724 31.823 0.182 0.000 0.664 301 V HN 0.621 nan 8.190 nan 0.000 0.461 302 Q N 1.339 121.160 119.800 0.034 0.000 2.364 302 Q HA -0.150 4.190 4.340 -0.000 0.000 0.207 302 Q C 1.728 177.714 176.000 -0.023 0.000 0.970 302 Q CA 2.167 57.959 55.803 -0.019 0.000 0.888 302 Q CB -0.509 28.066 28.738 -0.272 0.000 0.951 302 Q HN 0.842 nan 8.270 nan 0.000 0.469 303 I N -2.880 117.678 120.570 -0.019 0.000 3.914 303 I HA 0.405 4.575 4.170 -0.000 0.000 0.333 303 I C -0.000 176.120 176.117 0.006 0.000 1.449 303 I CA -0.690 60.604 61.300 -0.011 0.000 1.135 303 I CB 0.397 38.386 38.000 -0.018 0.000 1.073 303 I HN -0.148 nan 8.210 nan 0.000 0.401 304 R N 1.563 122.072 120.500 0.015 0.000 2.711 304 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 304 R C -0.052 176.260 176.300 0.020 0.000 0.968 304 R CA -0.537 55.573 56.100 0.017 0.000 0.924 304 R CB 2.245 32.553 30.300 0.012 0.000 1.162 304 R HN 0.381 nan 8.270 nan 0.000 0.465 305 S N 1.089 116.807 115.700 0.030 0.000 2.617 305 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 305 S C 1.537 176.141 174.600 0.007 0.000 1.292 305 S CA -0.682 57.540 58.200 0.037 0.000 1.010 305 S CB 0.754 64.002 63.200 0.080 0.000 0.944 305 S HN 0.608 nan 8.310 nan 0.000 0.536 306 I N 0.544 121.097 120.570 -0.029 0.000 2.185 306 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 306 I C 2.137 178.183 176.117 -0.117 0.000 1.088 306 I CA 1.859 63.075 61.300 -0.141 0.000 1.347 306 I CB -0.406 37.436 38.000 -0.265 0.000 1.041 306 I HN 0.791 nan 8.210 nan 0.000 0.415 307 F N 1.676 121.542 119.950 -0.139 0.000 2.102 307 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 307 F C 2.399 178.151 175.800 -0.080 0.000 1.105 307 F CA 1.869 59.804 58.000 -0.109 0.000 1.239 307 F CB -0.348 38.610 39.000 -0.071 0.000 0.991 307 F HN 0.069 nan 8.300 nan 0.000 0.474 308 E N 0.371 120.488 120.200 -0.139 0.000 2.153 308 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 308 E C 2.325 178.785 176.600 -0.234 0.000 0.988 308 E CA 1.645 57.921 56.400 -0.208 0.000 0.811 308 E CB -0.249 29.436 29.700 -0.026 0.000 0.746 308 E HN 0.508 nan 8.360 nan 0.000 0.466 309 I N 1.012 121.477 120.570 -0.174 0.000 2.233 309 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 309 I C 2.567 178.579 176.117 -0.176 0.000 1.093 309 I CA 0.782 62.008 61.300 -0.124 0.000 1.380 309 I CB -0.315 37.640 38.000 -0.076 0.000 1.067 309 I HN 0.079 nan 8.210 nan 0.000 0.413 310 A N 0.565 123.230 122.820 -0.259 0.000 1.883 310 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 310 A C 2.389 179.796 177.584 -0.295 0.000 1.186 310 A CA 2.658 54.536 52.037 -0.265 0.000 0.624 310 A CB -1.246 17.581 19.000 -0.289 0.000 0.822 310 A HN 0.372 nan 8.150 nan 0.000 0.444 311 T N -0.500 113.770 114.554 -0.474 0.000 2.624 311 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 311 T C 1.940 176.513 174.700 -0.212 0.000 1.041 311 T CA 2.029 63.891 62.100 -0.396 0.000 1.159 311 T CB -0.303 68.256 68.868 -0.514 0.000 0.863 311 T HN 0.660 nan 8.240 nan 0.000 0.434 312 E N 0.852 120.948 120.200 -0.173 0.000 2.077 312 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 312 E C 2.121 178.681 176.600 -0.066 0.000 0.989 312 E CA 0.998 57.341 56.400 -0.095 0.000 0.800 312 E CB -0.592 29.069 29.700 -0.065 0.000 0.746 312 E HN 0.454 nan 8.360 nan 0.000 0.452 313 L N 0.465 121.646 121.223 -0.070 0.000 2.012 313 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 313 L C 2.153 178.998 176.870 -0.041 0.000 1.073 313 L CA 1.447 56.264 54.840 -0.038 0.000 0.748 313 L CB -0.691 41.347 42.059 -0.036 0.000 0.891 313 L HN 0.221 nan 8.230 nan 0.000 0.431 314 N N 0.117 118.776 118.700 -0.068 0.000 2.036 314 N HA -0.238 4.502 4.740 -0.000 0.000 0.195 314 N C 1.838 177.322 175.510 -0.045 0.000 1.037 314 N CA 1.352 54.367 53.050 -0.058 0.000 0.855 314 N CB -0.369 38.070 38.487 -0.081 0.000 1.033 314 N HN 0.196 nan 8.380 nan 0.000 0.423 315 R N 0.534 121.002 120.500 -0.053 0.000 2.096 315 R HA -0.070 4.270 4.340 -0.000 0.000 0.240 315 R C 1.956 178.242 176.300 -0.024 0.000 1.139 315 R CA 1.197 57.274 56.100 -0.038 0.000 0.952 315 R CB -0.283 29.992 30.300 -0.041 0.000 0.854 315 R HN 0.238 nan 8.270 nan 0.000 0.436 316 L N 0.087 121.298 121.223 -0.019 0.000 2.240 316 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 316 L C 2.586 179.453 176.870 -0.005 0.000 1.106 316 L CA 0.768 55.604 54.840 -0.007 0.000 0.793 316 L CB -0.346 41.715 42.059 0.004 0.000 0.927 316 L HN 0.294 nan 8.230 nan 0.000 0.446 317 Q N 0.087 119.882 119.800 -0.007 0.000 2.124 317 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 317 Q C 2.164 178.159 176.000 -0.009 0.000 0.977 317 Q CA 1.149 56.950 55.803 -0.004 0.000 0.850 317 Q CB 0.085 28.822 28.738 -0.003 0.000 0.901 317 Q HN 0.391 nan 8.270 nan 0.000 0.429 318 K N 0.683 121.075 120.400 -0.014 0.000 1.985 318 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 318 K C 2.227 178.817 176.600 -0.017 0.000 1.047 318 K CA 0.920 57.197 56.287 -0.016 0.000 0.932 318 K CB -0.413 32.075 32.500 -0.019 0.000 0.716 318 K HN 0.215 nan 8.250 nan 0.000 0.439 319 L N 0.099 121.312 121.223 -0.017 0.000 2.046 319 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 319 L C 2.565 179.420 176.870 -0.024 0.000 1.077 319 L CA 1.413 56.242 54.840 -0.019 0.000 0.747 319 L CB -0.923 41.128 42.059 -0.014 0.000 0.896 319 L HN 0.347 nan 8.230 nan 0.000 0.432 320 G N -0.244 108.544 108.800 -0.019 0.000 2.480 320 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 320 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 320 G C 1.719 176.600 174.900 -0.032 0.000 1.200 320 G CA 1.063 46.149 45.100 -0.024 0.000 0.782 320 G HN 0.486 nan 8.290 nan 0.000 0.554 321 S N 0.398 116.085 115.700 -0.022 0.000 2.555 321 S HA 0.418 4.888 4.470 -0.000 0.000 0.230 321 S C 2.012 176.596 174.600 -0.028 0.000 0.978 321 S CA 1.087 59.273 58.200 -0.022 0.000 0.934 321 S CB 0.052 63.245 63.200 -0.012 0.000 0.766 321 S HN 0.586 nan 8.310 nan 0.000 0.533 322 A N 0.366 123.167 122.820 -0.031 0.000 2.308 322 A HA 0.629 4.949 4.320 -0.000 0.000 0.217 322 A C 1.556 179.110 177.584 -0.049 0.000 1.216 322 A CA 0.246 52.263 52.037 -0.034 0.000 0.864 322 A CB -0.867 18.117 19.000 -0.026 0.000 0.902 322 A HN 1.478 nan 8.150 nan 0.000 0.499 323 G N -0.669 108.091 108.800 -0.066 0.000 2.198 323 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 323 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 323 G C 0.265 175.114 174.900 -0.086 0.000 1.042 323 G CA 0.487 45.526 45.100 -0.101 0.000 0.791 323 G HN 0.413 nan 8.290 nan 0.000 0.502 324 Q N -0.896 118.870 119.800 -0.057 0.000 2.112 324 Q HA 0.310 4.650 4.340 -0.000 0.000 0.222 324 Q C 1.190 177.178 176.000 -0.021 0.000 0.798 324 Q CA -0.142 55.639 55.803 -0.036 0.000 1.060 324 Q CB 0.649 29.372 28.738 -0.026 0.000 1.184 324 Q HN 0.640 nan 8.270 nan 0.000 0.475 325 L N 2.197 123.408 121.223 -0.021 0.000 2.490 325 L HA 0.052 4.392 4.340 -0.000 0.000 0.274 325 L C 1.052 177.932 176.870 0.016 0.000 1.201 325 L CA 0.108 54.948 54.840 -0.000 0.000 0.869 325 L CB 0.454 42.517 42.059 0.006 0.000 1.123 325 L HN 0.104 nan 8.230 nan 0.000 0.484 326 S N 1.001 116.713 115.700 0.019 0.000 2.655 326 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 326 S C 1.091 175.714 174.600 0.039 0.000 1.240 326 S CA -0.376 57.840 58.200 0.026 0.000 0.986 326 S CB 1.346 64.557 63.200 0.018 0.000 0.985 326 S HN 0.644 nan 8.310 nan 0.000 0.562 327 T N 1.556 116.133 114.554 0.039 0.000 2.720 327 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 327 T C 1.758 176.479 174.700 0.035 0.000 1.037 327 T CA 2.071 64.196 62.100 0.042 0.000 1.144 327 T CB -0.869 68.019 68.868 0.034 0.000 0.864 327 T HN 0.778 nan 8.240 nan 0.000 0.444 328 N N 0.845 119.562 118.700 0.028 0.000 2.223 328 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 328 N C 1.343 176.871 175.510 0.030 0.000 1.016 328 N CA 1.030 54.096 53.050 0.026 0.000 0.863 328 N CB -0.061 38.439 38.487 0.021 0.000 0.983 328 N HN 0.238 nan 8.380 nan 0.000 0.429 329 D N -0.588 119.830 120.400 0.030 0.000 2.348 329 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 329 D C 1.112 177.436 176.300 0.041 0.000 0.970 329 D CA 0.431 54.451 54.000 0.032 0.000 0.889 329 D CB 0.227 41.043 40.800 0.027 0.000 0.912 329 D HN 0.277 nan 8.370 nan 0.000 0.524 330 L N 0.331 121.581 121.223 0.046 0.000 2.425 330 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 330 L C 0.922 177.819 176.870 0.045 0.000 1.065 330 L CA 0.335 55.207 54.840 0.053 0.000 0.842 330 L CB -0.316 41.783 42.059 0.066 0.000 1.033 330 L HN -0.028 nan 8.230 nan 0.000 0.474 331 I N -2.862 117.731 120.570 0.039 0.000 2.970 331 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 331 I C 1.449 177.589 176.117 0.038 0.000 1.010 331 I CA -0.051 61.269 61.300 0.033 0.000 1.228 331 I CB -0.099 37.917 38.000 0.026 0.000 1.433 331 I HN 0.215 nan 8.210 nan 0.000 0.573 332 G N 1.462 110.284 108.800 0.036 0.000 2.166 332 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 332 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 332 G C 0.581 175.516 174.900 0.058 0.000 0.986 332 G CA 0.061 45.187 45.100 0.043 0.000 0.683 332 G HN 1.360 nan 8.290 nan 0.000 0.527 333 G N -0.499 108.337 108.800 0.060 0.000 2.432 333 G HA2 0.504 4.464 3.960 -0.000 0.000 0.239 333 G HA3 0.504 4.464 3.960 -0.000 0.000 0.239 333 G C 1.035 175.987 174.900 0.087 0.000 1.291 333 G CA 1.045 46.193 45.100 0.080 0.000 0.863 333 G HN 1.275 nan 8.290 nan 0.000 0.560 334 T N -1.262 113.370 114.554 0.129 0.000 3.040 334 T HA 0.446 4.796 4.350 -0.000 0.000 0.266 334 T C -0.064 174.768 174.700 0.220 0.000 1.005 334 T CA -0.214 61.969 62.100 0.139 0.000 0.906 334 T CB -0.002 68.953 68.868 0.145 0.000 1.082 334 T HN 0.735 nan 8.240 nan 0.000 0.531 335 F N 0.629 120.589 119.950 0.016 0.000 2.767 335 F HA 0.445 4.972 4.527 -0.000 0.000 0.317 335 F C -2.060 173.769 175.800 0.048 0.000 1.119 335 F CA -0.437 57.566 58.000 0.005 0.000 0.971 335 F CB 0.900 39.884 39.000 -0.026 0.000 1.251 335 F HN -0.009 nan 8.300 nan 0.000 0.450 336 T N 5.594 119.858 114.554 -0.484 0.000 2.912 336 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 336 T C -1.284 173.247 174.700 -0.282 0.000 1.052 336 T CA -0.666 61.303 62.100 -0.219 0.000 0.996 336 T CB 1.991 70.762 68.868 -0.162 0.000 1.070 336 T HN 0.587 nan 8.240 nan 0.000 0.465 337 L N 1.437 122.640 121.223 -0.034 0.000 2.354 337 L HA 0.769 5.109 4.340 -0.000 0.000 0.269 337 L C -0.123 176.756 176.870 0.016 0.000 1.005 337 L CA -0.876 53.968 54.840 0.006 0.000 0.819 337 L CB 2.237 44.400 42.059 0.174 0.000 1.311 337 L HN 0.573 nan 8.230 nan 0.000 0.423 338 S N 1.469 117.157 115.700 -0.021 0.000 2.733 338 S HA 0.272 4.742 4.470 -0.000 0.000 0.307 338 S C -0.503 174.103 174.600 0.010 0.000 1.127 338 S CA -0.616 57.581 58.200 -0.004 0.000 1.097 338 S CB 0.462 63.640 63.200 -0.037 0.000 1.003 338 S HN 0.578 nan 8.310 nan 0.000 0.477 339 N N 4.726 123.466 118.700 0.066 0.000 3.124 339 N HA 0.124 4.864 4.740 -0.000 0.000 0.284 339 N C 1.153 176.698 175.510 0.057 0.000 1.209 339 N CA -0.563 52.544 53.050 0.095 0.000 1.149 339 N CB -0.428 38.167 38.487 0.179 0.000 1.434 339 N HN 0.812 nan 8.380 nan 0.000 0.529 340 I N -1.689 118.890 120.570 0.014 0.000 2.916 340 I HA 0.161 4.331 4.170 -0.000 0.000 0.267 340 I C 1.656 177.777 176.117 0.007 0.000 1.263 340 I CA 0.791 62.093 61.300 0.003 0.000 1.471 340 I CB -0.101 37.886 38.000 -0.022 0.000 1.089 340 I HN 0.215 nan 8.210 nan 0.000 0.468 341 G N 1.190 109.999 108.800 0.015 0.000 2.511 341 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 341 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 341 G C 1.743 176.668 174.900 0.041 0.000 1.133 341 G CA 0.691 45.797 45.100 0.011 0.000 0.792 341 G HN 0.587 nan 8.290 nan 0.000 0.539 342 S N 0.032 115.774 115.700 0.070 0.000 2.440 342 S HA -0.069 4.401 4.470 -0.000 0.000 0.240 342 S C 2.050 176.677 174.600 0.045 0.000 1.014 342 S CA 1.298 59.542 58.200 0.073 0.000 0.980 342 S CB -0.218 63.031 63.200 0.082 0.000 0.775 342 S HN 0.391 nan 8.310 nan 0.000 0.499 343 I N -0.066 120.521 120.570 0.029 0.000 3.345 343 I HA 0.443 4.613 4.170 -0.000 0.000 0.258 343 I C 1.376 177.496 176.117 0.006 0.000 1.134 343 I CA 0.454 61.764 61.300 0.017 0.000 1.457 343 I CB 0.490 38.498 38.000 0.013 0.000 1.425 343 I HN 0.504 nan 8.210 nan 0.000 0.461 344 G N -0.592 108.205 108.800 -0.004 0.000 2.495 344 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 344 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 344 G C -0.823 174.057 174.900 -0.033 0.000 1.397 344 G CA -0.098 44.992 45.100 -0.017 0.000 0.790 344 G HN 0.569 nan 8.290 nan 0.000 0.486 345 G N -2.164 106.610 108.800 -0.044 0.000 2.707 345 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 345 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 345 G C 0.475 175.311 174.900 -0.107 0.000 1.315 345 G CA 0.604 45.667 45.100 -0.061 0.000 0.832 345 G HN 2.062 nan 8.290 nan 0.000 0.573 346 T N -2.438 112.036 114.554 -0.133 0.000 3.556 346 T HA 0.508 4.858 4.350 -0.000 0.000 0.204 346 T C 0.867 175.362 174.700 -0.342 0.000 0.896 346 T CA 0.706 62.643 62.100 -0.271 0.000 1.380 346 T CB 0.190 68.897 68.868 -0.269 0.000 1.584 346 T HN 0.764 nan 8.240 nan 0.000 0.411 347 Y N 1.962 122.210 120.300 -0.087 0.000 2.354 347 Y HA 0.747 5.297 4.550 -0.000 0.000 0.322 347 Y C 0.634 176.474 175.900 -0.100 0.000 1.253 347 Y CA -0.429 57.607 58.100 -0.107 0.000 1.272 347 Y CB 1.033 39.432 38.460 -0.102 0.000 1.255 347 Y HN 0.836 nan 8.280 nan 0.000 0.500 348 A N 1.503 124.366 122.820 0.072 0.000 2.567 348 A HA 0.696 5.016 4.320 -0.000 0.000 0.289 348 A C -1.470 176.103 177.584 -0.018 0.000 1.177 348 A CA -0.944 51.093 52.037 0.001 0.000 0.694 348 A CB 2.010 20.985 19.000 -0.040 0.000 1.292 348 A HN 0.488 nan 8.150 nan 0.000 0.425 349 K N 1.854 122.237 120.400 -0.029 0.000 2.592 349 K HA 0.365 4.685 4.320 -0.000 0.000 0.212 349 K C -2.709 173.877 176.600 -0.024 0.000 1.013 349 K CA -1.435 54.835 56.287 -0.029 0.000 1.034 349 K CB 0.931 33.408 32.500 -0.038 0.000 1.292 349 K HN 0.635 nan 8.250 nan 0.000 0.521 350 P HA 0.142 nan 4.420 nan 0.000 0.274 350 P C -0.403 176.933 177.300 0.061 0.000 1.237 350 P CA -0.527 62.572 63.100 -0.002 0.000 0.793 350 P CB 1.049 32.730 31.700 -0.031 0.000 0.977 351 V N 3.069 123.017 119.914 0.057 0.000 2.370 351 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 351 V C 0.877 177.090 176.094 0.198 0.000 1.029 351 V CA -0.737 61.646 62.300 0.139 0.000 0.870 351 V CB 0.823 32.658 31.823 0.021 0.000 0.984 351 V HN 0.400 nan 8.190 nan 0.000 0.451 352 I N 5.265 126.048 120.570 0.356 0.000 2.692 352 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 352 I C -0.404 175.745 176.117 0.055 0.000 1.159 352 I CA -0.153 61.184 61.300 0.061 0.000 1.423 352 I CB 0.496 38.404 38.000 -0.154 0.000 1.380 352 I HN 0.290 nan 8.210 nan 0.000 0.580 353 L N 8.600 129.824 121.223 0.001 0.000 2.255 353 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 353 L C -2.128 174.741 176.870 -0.001 0.000 1.046 353 L CA -2.355 52.490 54.840 0.008 0.000 0.816 353 L CB -0.127 41.933 42.059 0.002 0.000 1.197 353 L HN 0.252 nan 8.230 nan 0.000 0.427 354 P HA 0.091 nan 4.420 nan 0.000 0.266 354 P C -1.800 175.499 177.300 -0.002 0.000 1.195 354 P CA -0.630 62.470 63.100 -0.001 0.000 0.768 354 P CB 0.037 31.741 31.700 0.007 0.000 0.838 355 P HA 0.096 nan 4.420 nan 0.000 0.257 355 P C -0.079 177.207 177.300 -0.022 0.000 1.281 355 P CA 0.280 63.371 63.100 -0.014 0.000 0.826 355 P CB 0.435 32.127 31.700 -0.012 0.000 1.237 356 E N 0.136 120.326 120.200 -0.017 0.000 2.435 356 E HA 0.112 4.462 4.350 -0.000 0.000 0.256 356 E C 0.963 177.533 176.600 -0.049 0.000 1.245 356 E CA -0.053 56.335 56.400 -0.020 0.000 0.989 356 E CB 0.740 30.432 29.700 -0.013 0.000 0.983 356 E HN -0.060 nan 8.360 nan 0.000 0.480 357 V N -3.075 116.808 119.914 -0.052 0.000 3.432 357 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 357 V C 0.037 176.074 176.094 -0.095 0.000 1.464 357 V CA 0.217 62.468 62.300 -0.083 0.000 1.046 357 V CB 0.101 31.872 31.823 -0.086 0.000 0.887 357 V HN 0.569 nan 8.190 nan 0.000 0.441 358 A N 0.273 123.037 122.820 -0.094 0.000 2.612 358 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 358 A C -1.555 175.858 177.584 -0.285 0.000 1.075 358 A CA -0.341 51.627 52.037 -0.117 0.000 0.680 358 A CB 2.217 21.203 19.000 -0.024 0.000 1.279 358 A HN 0.810 nan 8.150 nan 0.000 0.411 359 I N 0.191 120.641 120.570 -0.201 0.000 2.827 359 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 359 I C -0.246 175.826 176.117 -0.075 0.000 1.235 359 I CA -0.407 60.725 61.300 -0.279 0.000 1.021 359 I CB 2.264 40.166 38.000 -0.163 0.000 1.259 359 I HN 1.025 nan 8.210 nan 0.000 0.427 360 G N 4.891 113.591 108.800 -0.165 0.000 2.513 360 G HA2 0.773 4.733 3.960 -0.000 0.000 0.317 360 G HA3 0.773 4.733 3.960 -0.000 0.000 0.317 360 G C -1.447 173.209 174.900 -0.407 0.000 1.277 360 G CA -0.540 44.298 45.100 -0.436 0.000 0.955 360 G HN 0.833 nan 8.290 nan 0.000 0.484 361 A N 1.932 124.496 122.820 -0.427 0.000 2.317 361 A HA 0.793 5.113 4.320 -0.000 0.000 0.327 361 A C -0.387 176.998 177.584 -0.333 0.000 1.178 361 A CA -0.539 51.330 52.037 -0.281 0.000 0.817 361 A CB 0.846 19.742 19.000 -0.173 0.000 1.189 361 A HN 0.666 nan 8.150 nan 0.000 0.489 362 L N 2.801 123.893 121.223 -0.219 0.000 2.296 362 L HA 0.609 4.949 4.340 -0.000 0.000 0.286 362 L C 0.980 177.772 176.870 -0.130 0.000 1.023 362 L CA -0.472 54.247 54.840 -0.202 0.000 0.812 362 L CB 1.730 43.724 42.059 -0.109 0.000 1.223 362 L HN 0.842 nan 8.230 nan 0.000 0.421 363 G N 1.318 110.017 108.800 -0.168 0.000 2.532 363 G HA2 0.390 4.350 3.960 -0.000 0.000 0.291 363 G HA3 0.390 4.350 3.960 -0.000 0.000 0.291 363 G C -0.389 174.451 174.900 -0.100 0.000 1.349 363 G CA -0.438 44.575 45.100 -0.146 0.000 1.038 363 G HN 0.434 nan 8.290 nan 0.000 0.518 364 T N 0.681 115.177 114.554 -0.096 0.000 2.888 364 T HA 0.201 4.551 4.350 -0.000 0.000 0.301 364 T C 0.562 175.201 174.700 -0.101 0.000 1.001 364 T CA 0.351 62.409 62.100 -0.071 0.000 1.147 364 T CB 0.358 69.189 68.868 -0.062 0.000 0.931 364 T HN 0.219 nan 8.240 nan 0.000 0.541 365 I N 3.862 124.372 120.570 -0.101 0.000 2.396 365 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 365 I C 0.471 176.526 176.117 -0.103 0.000 1.056 365 I CA 0.034 61.250 61.300 -0.141 0.000 1.365 365 I CB 0.406 38.262 38.000 -0.239 0.000 1.407 365 I HN 0.435 nan 8.210 nan 0.000 0.509 366 K N 5.071 125.410 120.400 -0.101 0.000 2.508 366 K HA 0.766 5.086 4.320 -0.000 0.000 0.260 366 K C -1.285 175.270 176.600 -0.074 0.000 0.949 366 K CA -0.744 55.497 56.287 -0.077 0.000 0.834 366 K CB 2.069 34.522 32.500 -0.079 0.000 1.365 366 K HN 0.608 nan 8.250 nan 0.000 0.437 367 A N 4.279 127.063 122.820 -0.059 0.000 2.309 367 A HA 0.556 4.876 4.320 -0.000 0.000 0.290 367 A C -0.935 176.611 177.584 -0.062 0.000 1.206 367 A CA -0.475 51.527 52.037 -0.057 0.000 0.850 367 A CB -0.158 18.815 19.000 -0.045 0.000 1.118 367 A HN 0.602 nan 8.150 nan 0.000 0.523 368 L N 3.358 124.538 121.223 -0.071 0.000 2.371 368 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 368 L C -2.517 174.295 176.870 -0.097 0.000 1.006 368 L CA -2.395 52.397 54.840 -0.080 0.000 0.818 368 L CB 2.739 44.749 42.059 -0.081 0.000 1.354 368 L HN 0.396 nan 8.230 nan 0.000 0.415 369 P HA 0.319 nan 4.420 nan 0.000 0.276 369 P C -1.181 175.976 177.300 -0.239 0.000 1.235 369 P CA -0.347 62.655 63.100 -0.163 0.000 0.772 369 P CB 0.695 32.295 31.700 -0.166 0.000 0.871 370 R N 2.196 122.533 120.500 -0.271 0.000 2.643 370 R HA 0.372 4.712 4.340 -0.000 0.000 0.269 370 R C -0.846 175.284 176.300 -0.283 0.000 1.037 370 R CA -0.753 55.162 56.100 -0.309 0.000 0.894 370 R CB 0.961 31.180 30.300 -0.135 0.000 1.238 370 R HN 0.293 nan 8.270 nan 0.000 0.459 371 F N 2.510 122.458 119.950 -0.004 0.000 2.495 371 F HA 0.090 4.617 4.527 0.000 0.000 0.365 371 F C 1.530 177.327 175.800 -0.004 0.000 1.090 371 F CA -0.380 57.618 58.000 -0.003 0.000 1.235 371 F CB 0.219 39.219 39.000 0.000 0.000 1.119 371 F HN 0.469 nan 8.300 nan 0.000 0.562 372 N N 1.547 120.363 118.700 0.193 0.000 2.322 372 N HA 0.039 4.779 4.740 -0.000 0.000 0.270 372 N C 0.626 176.196 175.510 0.100 0.000 1.286 372 N CA -0.310 52.805 53.050 0.108 0.000 0.948 372 N CB 0.149 38.678 38.487 0.070 0.000 1.164 372 N HN 0.614 nan 8.380 nan 0.000 0.551 373 E N -0.899 119.336 120.200 0.059 0.000 2.153 373 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 373 E C 0.948 177.564 176.600 0.027 0.000 0.988 373 E CA 1.224 57.647 56.400 0.039 0.000 0.811 373 E CB -0.066 29.652 29.700 0.029 0.000 0.746 373 E HN 0.475 nan 8.360 nan 0.000 0.466 374 K N -0.749 119.670 120.400 0.033 0.000 2.525 374 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 374 K C 0.870 177.476 176.600 0.010 0.000 1.029 374 K CA 0.647 56.946 56.287 0.021 0.000 1.029 374 K CB 0.324 32.840 32.500 0.027 0.000 0.814 374 K HN 0.250 nan 8.250 nan 0.000 0.503 375 G N 0.921 109.730 108.800 0.015 0.000 2.143 375 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 375 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 375 G C -0.532 174.432 174.900 0.107 0.000 0.991 375 G CA 0.130 45.201 45.100 -0.048 0.000 0.689 375 G HN 0.397 nan 8.290 nan 0.000 0.522 376 E N -0.534 119.783 120.200 0.195 0.000 2.214 376 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 376 E C 0.414 177.171 176.600 0.261 0.000 0.977 376 E CA -0.995 55.537 56.400 0.220 0.000 0.827 376 E CB 2.192 31.955 29.700 0.105 0.000 1.130 376 E HN 0.082 nan 8.360 nan 0.000 0.394 377 V N 2.650 122.663 119.914 0.165 0.000 2.529 377 V HA 0.001 4.121 4.120 -0.000 0.000 0.292 377 V C -0.037 176.036 176.094 -0.035 0.000 1.028 377 V CA 0.019 62.299 62.300 -0.034 0.000 1.074 377 V CB -0.099 31.686 31.823 -0.063 0.000 0.958 377 V HN 0.783 nan 8.190 nan 0.000 0.481 378 C N 4.343 123.598 119.300 -0.076 0.000 2.971 378 C HA 0.450 4.910 4.460 -0.000 0.000 0.310 378 C C 0.204 175.156 174.990 -0.063 0.000 1.285 378 C CA -1.385 57.605 59.018 -0.046 0.000 1.593 378 C CB 2.007 29.731 27.740 -0.025 0.000 2.076 378 C HN 0.857 nan 8.230 nan 0.000 0.472 379 K N 1.497 121.870 120.400 -0.046 0.000 2.349 379 K HA 0.534 4.854 4.320 -0.000 0.000 0.289 379 K C -0.436 176.135 176.600 -0.050 0.000 1.064 379 K CA 0.159 56.417 56.287 -0.048 0.000 0.947 379 K CB 0.390 32.868 32.500 -0.036 0.000 1.007 379 K HN 0.839 nan 8.250 nan 0.000 0.478 380 A N 4.719 127.503 122.820 -0.061 0.000 2.318 380 A HA 0.270 4.590 4.320 -0.000 0.000 0.317 380 A C -0.924 176.621 177.584 -0.066 0.000 1.159 380 A CA -0.843 51.158 52.037 -0.061 0.000 0.799 380 A CB 1.135 20.095 19.000 -0.067 0.000 1.194 380 A HN 0.642 nan 8.150 nan 0.000 0.479 381 Q N 2.416 122.176 119.800 -0.067 0.000 2.389 381 Q HA 0.296 4.636 4.340 -0.000 0.000 0.244 381 Q C -0.615 175.327 176.000 -0.096 0.000 1.056 381 Q CA 0.051 55.805 55.803 -0.082 0.000 0.908 381 Q CB 0.799 29.486 28.738 -0.084 0.000 1.273 381 Q HN 0.549 nan 8.270 nan 0.000 0.471 382 I N 2.986 123.497 120.570 -0.100 0.000 2.404 382 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 382 I C 0.037 176.076 176.117 -0.129 0.000 0.992 382 I CA -0.644 60.594 61.300 -0.103 0.000 1.149 382 I CB 1.422 39.367 38.000 -0.090 0.000 1.315 382 I HN 0.509 nan 8.210 nan 0.000 0.446 383 M N 6.081 125.601 119.600 -0.134 0.000 2.395 383 M HA 0.450 4.930 4.480 -0.000 0.000 0.307 383 M C -1.105 175.085 176.300 -0.183 0.000 1.091 383 M CA -0.485 54.718 55.300 -0.162 0.000 0.919 383 M CB 2.040 34.550 32.600 -0.150 0.000 1.662 383 M HN 0.518 nan 8.290 nan 0.000 0.440 384 N N 1.754 120.282 118.700 -0.286 0.000 2.513 384 N HA 0.508 5.248 4.740 -0.000 0.000 0.274 384 N C -1.346 173.998 175.510 -0.277 0.000 1.189 384 N CA -0.540 52.282 53.050 -0.380 0.000 0.975 384 N CB 2.048 40.015 38.487 -0.867 0.000 1.157 384 N HN 0.378 nan 8.380 nan 0.000 0.465 385 V N 0.667 120.454 119.914 -0.212 0.000 2.709 385 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 385 V C -1.171 174.711 176.094 -0.354 0.000 1.062 385 V CA -0.365 61.713 62.300 -0.371 0.000 0.901 385 V CB 1.807 33.405 31.823 -0.374 0.000 1.003 385 V HN 0.712 nan 8.190 nan 0.000 0.425 386 S N 6.099 121.515 115.700 -0.472 0.000 2.552 386 S HA 0.592 5.062 4.470 -0.000 0.000 0.314 386 S C -1.259 173.080 174.600 -0.434 0.000 1.099 386 S CA -0.410 57.610 58.200 -0.299 0.000 1.070 386 S CB 0.990 64.118 63.200 -0.119 0.000 0.998 386 S HN 0.728 nan 8.310 nan 0.000 0.474 387 W N 1.607 122.904 121.300 -0.005 0.000 2.512 387 W HA 0.605 5.265 4.660 0.000 0.000 0.335 387 W C 0.275 176.761 176.519 -0.055 0.000 1.088 387 W CA -0.540 56.791 57.345 -0.024 0.000 1.236 387 W CB 1.248 30.740 29.460 0.054 0.000 1.307 387 W HN 0.401 nan 8.180 nan 0.000 0.567 388 S N 1.471 117.279 115.700 0.179 0.000 2.500 388 S HA 0.878 5.348 4.470 -0.000 0.000 0.301 388 S C -0.695 173.931 174.600 0.044 0.000 1.092 388 S CA -0.743 57.517 58.200 0.100 0.000 1.030 388 S CB 1.587 64.879 63.200 0.154 0.000 1.031 388 S HN 0.543 nan 8.310 nan 0.000 0.483 389 A N 1.426 124.268 122.820 0.037 0.000 2.539 389 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 389 A C -1.343 176.221 177.584 -0.033 0.000 1.073 389 A CA -0.726 51.303 52.037 -0.014 0.000 0.700 389 A CB 1.127 20.137 19.000 0.018 0.000 1.296 389 A HN 0.648 nan 8.150 nan 0.000 0.405 390 D N 0.570 120.913 120.400 -0.096 0.000 2.359 390 D HA 0.043 4.683 4.640 -0.000 0.000 0.250 390 D C 0.494 176.793 176.300 -0.001 0.000 1.264 390 D CA 0.219 54.175 54.000 -0.074 0.000 0.911 390 D CB 0.111 40.853 40.800 -0.097 0.000 1.056 390 D HN 0.549 nan 8.370 nan 0.000 0.499 391 H N 4.075 123.151 119.070 0.012 0.000 2.562 391 H HA 0.085 4.641 4.556 -0.000 0.000 0.272 391 H C 1.296 176.602 175.328 -0.037 0.000 1.019 391 H CA 0.539 56.580 56.048 -0.012 0.000 1.160 391 H CB 0.411 30.167 29.762 -0.009 0.000 1.334 391 H HN 0.463 nan 8.280 nan 0.000 0.611 392 R N -0.256 120.303 120.500 0.100 0.000 2.090 392 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 392 R C 1.417 177.736 176.300 0.031 0.000 1.110 392 R CA 1.599 57.736 56.100 0.062 0.000 0.973 392 R CB 0.279 30.595 30.300 0.026 0.000 0.869 392 R HN 0.236 nan 8.270 nan 0.000 0.440 393 I N -2.749 117.812 120.570 -0.015 0.000 4.288 393 I HA 0.270 4.440 4.170 -0.000 0.000 0.331 393 I C 0.113 176.179 176.117 -0.085 0.000 1.322 393 I CA -0.202 61.072 61.300 -0.043 0.000 1.149 393 I CB 0.350 38.314 38.000 -0.059 0.000 1.112 393 I HN -0.173 nan 8.210 nan 0.000 0.403 394 I N 3.614 124.094 120.570 -0.150 0.000 2.339 394 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 394 I C -0.441 175.397 176.117 -0.465 0.000 0.994 394 I CA -0.737 60.428 61.300 -0.226 0.000 1.191 394 I CB 1.126 39.006 38.000 -0.201 0.000 1.343 394 I HN 0.133 nan 8.210 nan 0.000 0.458 395 D N 4.415 124.599 120.400 -0.361 0.000 2.423 395 D HA 0.216 4.856 4.640 -0.000 0.000 0.255 395 D C 1.265 177.317 176.300 -0.414 0.000 1.174 395 D CA -0.621 53.111 54.000 -0.448 0.000 1.008 395 D CB 1.002 41.712 40.800 -0.151 0.000 1.101 395 D HN 0.523 nan 8.370 nan 0.000 0.516 396 G N -0.633 107.955 108.800 -0.355 0.000 2.408 396 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 396 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 396 G C 1.449 176.291 174.900 -0.096 0.000 1.150 396 G CA 1.050 46.044 45.100 -0.177 0.000 0.776 396 G HN 0.655 nan 8.290 nan 0.000 0.542 397 A N 0.528 123.293 122.820 -0.092 0.000 1.902 397 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 397 A C 2.535 180.027 177.584 -0.153 0.000 1.181 397 A CA 2.458 54.448 52.037 -0.079 0.000 0.623 397 A CB -1.005 17.981 19.000 -0.024 0.000 0.818 397 A HN 0.290 nan 8.150 nan 0.000 0.443 398 T N -0.127 114.328 114.554 -0.166 0.000 2.684 398 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 398 T C 1.880 176.312 174.700 -0.447 0.000 1.036 398 T CA 1.791 63.733 62.100 -0.264 0.000 1.148 398 T CB -0.552 68.214 68.868 -0.169 0.000 0.863 398 T HN 0.176 nan 8.240 nan 0.000 0.436 399 V N 1.004 120.707 119.914 -0.351 0.000 2.343 399 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 399 V C 2.701 178.455 176.094 -0.566 0.000 1.051 399 V CA 1.841 63.896 62.300 -0.409 0.000 1.036 399 V CB -0.817 30.861 31.823 -0.241 0.000 0.654 399 V HN 0.452 nan 8.190 nan 0.000 0.451 400 S N -0.438 114.879 115.700 -0.638 0.000 2.345 400 S HA -0.177 4.293 4.470 -0.000 0.000 0.220 400 S C 2.208 176.598 174.600 -0.350 0.000 1.031 400 S CA 1.490 59.252 58.200 -0.729 0.000 0.996 400 S CB -0.199 62.740 63.200 -0.435 0.000 0.882 400 S HN 0.533 nan 8.310 nan 0.000 0.445 401 R N -0.484 119.829 120.500 -0.311 0.000 2.091 401 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 401 R C 2.167 178.242 176.300 -0.375 0.000 1.136 401 R CA 1.797 57.759 56.100 -0.229 0.000 0.959 401 R CB -0.604 29.634 30.300 -0.103 0.000 0.856 401 R HN 0.573 nan 8.270 nan 0.000 0.437 402 F N 1.079 120.480 119.950 -0.916 0.000 2.146 402 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 402 F C 2.548 178.123 175.800 -0.374 0.000 1.096 402 F CA 1.611 59.134 58.000 -0.794 0.000 1.275 402 F CB -0.461 37.981 39.000 -0.930 0.000 1.008 402 F HN -0.124 nan 8.300 nan 0.000 0.480 403 S N 0.617 116.026 115.700 -0.486 0.000 2.356 403 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 403 S C 1.948 176.553 174.600 0.008 0.000 1.032 403 S CA 1.766 59.793 58.200 -0.287 0.000 1.005 403 S CB -0.618 62.641 63.200 0.099 0.000 0.867 403 S HN 0.531 nan 8.310 nan 0.000 0.449 404 N N 1.397 120.106 118.700 0.016 0.000 2.137 404 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 404 N C 1.598 177.132 175.510 0.041 0.000 1.017 404 N CA 1.256 54.352 53.050 0.076 0.000 0.859 404 N CB -0.764 37.763 38.487 0.066 0.000 1.002 404 N HN 0.401 nan 8.380 nan 0.000 0.428 405 L N -0.430 120.784 121.223 -0.016 0.000 2.005 405 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 405 L C 2.165 179.039 176.870 0.007 0.000 1.072 405 L CA 1.489 56.317 54.840 -0.021 0.000 0.744 405 L CB -1.073 41.046 42.059 0.099 0.000 0.895 405 L HN 0.283 nan 8.230 nan 0.000 0.433 406 W N 1.178 122.355 121.300 -0.206 0.000 2.321 406 W HA -0.313 4.347 4.660 -0.000 0.000 0.306 406 W C 2.689 179.260 176.519 0.088 0.000 1.217 406 W CA 2.884 60.206 57.345 -0.039 0.000 1.257 406 W CB -0.131 29.147 29.460 -0.303 0.000 1.145 406 W HN 0.255 nan 8.180 nan 0.000 0.509 407 K N 0.223 120.756 120.400 0.222 0.000 2.057 407 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 407 K C 2.313 178.899 176.600 -0.024 0.000 1.050 407 K CA 2.044 58.382 56.287 0.085 0.000 0.935 407 K CB -0.588 32.049 32.500 0.229 0.000 0.715 407 K HN 0.226 nan 8.250 nan 0.000 0.439 408 S N -0.280 115.419 115.700 -0.003 0.000 2.382 408 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 408 S C 1.917 176.490 174.600 -0.044 0.000 1.027 408 S CA 0.757 58.946 58.200 -0.019 0.000 0.991 408 S CB -0.697 62.537 63.200 0.057 0.000 0.823 408 S HN 0.364 nan 8.310 nan 0.000 0.469 409 Y N 1.801 122.129 120.300 0.047 0.000 2.333 409 Y HA 0.164 4.714 4.550 -0.000 0.000 0.290 409 Y C 2.144 177.981 175.900 -0.106 0.000 1.144 409 Y CA 0.368 58.484 58.100 0.026 0.000 1.228 409 Y CB -0.411 38.075 38.460 0.042 0.000 0.985 409 Y HN 0.276 nan 8.280 nan 0.000 0.542 410 L N -1.106 120.082 121.223 -0.057 0.000 2.249 410 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 410 L C 1.907 178.691 176.870 -0.144 0.000 1.090 410 L CA 0.748 55.503 54.840 -0.141 0.000 0.802 410 L CB -0.230 41.636 42.059 -0.322 0.000 0.947 410 L HN 0.126 nan 8.230 nan 0.000 0.453 411 E N 0.419 120.524 120.200 -0.159 0.000 2.285 411 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 411 E C -0.070 176.375 176.600 -0.258 0.000 0.997 411 E CA 0.427 56.726 56.400 -0.169 0.000 0.845 411 E CB 0.253 29.878 29.700 -0.126 0.000 0.782 411 E HN 0.479 nan 8.360 nan 0.000 0.491 412 N N 0.586 119.052 118.700 -0.391 0.000 2.725 412 N HA 0.118 4.858 4.740 -0.000 0.000 0.248 412 N C -2.501 172.746 175.510 -0.437 0.000 1.402 412 N CA -0.906 51.761 53.050 -0.638 0.000 0.766 412 N CB 1.530 39.079 38.487 -1.564 0.000 1.223 412 N HN -0.091 nan 8.380 nan 0.000 0.515 413 P HA -0.105 nan 4.420 nan 0.000 0.221 413 P C 1.398 178.746 177.300 0.081 0.000 1.145 413 P CA 0.900 63.995 63.100 -0.007 0.000 0.795 413 P CB 0.410 32.087 31.700 -0.038 0.000 0.775 414 A N -1.112 121.736 122.820 0.046 0.000 1.972 414 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 414 A C 1.747 179.531 177.584 0.334 0.000 1.169 414 A CA 1.194 53.322 52.037 0.153 0.000 0.635 414 A CB -1.656 17.423 19.000 0.132 0.000 0.810 414 A HN 0.055 nan 8.150 nan 0.000 0.446 415 F N -0.261 119.773 119.950 0.140 0.000 2.250 415 F HA -0.150 4.377 4.527 0.000 0.000 0.301 415 F C 2.320 178.304 175.800 0.306 0.000 1.077 415 F CA 0.771 58.896 58.000 0.208 0.000 1.348 415 F CB -0.906 38.212 39.000 0.195 0.000 1.040 415 F HN 0.213 nan 8.300 nan 0.000 0.509 416 M N -1.269 118.579 119.600 0.413 0.000 2.288 416 M HA -0.140 4.340 4.480 -0.000 0.000 0.266 416 M C 2.347 178.716 176.300 0.115 0.000 1.072 416 M CA 0.865 56.257 55.300 0.152 0.000 1.132 416 M CB -0.423 32.201 32.600 0.041 0.000 1.386 416 M HN 0.108 nan 8.290 nan 0.000 0.432 417 L N 0.439 121.747 121.223 0.143 0.000 2.081 417 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 417 L C 2.388 179.314 176.870 0.094 0.000 1.080 417 L CA 1.326 56.229 54.840 0.105 0.000 0.754 417 L CB -0.405 41.720 42.059 0.110 0.000 0.893 417 L HN 0.382 nan 8.230 nan 0.000 0.433 418 L N -0.572 120.723 121.223 0.120 0.000 2.079 418 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 418 L C 1.417 178.326 176.870 0.066 0.000 1.081 418 L CA 1.637 56.530 54.840 0.088 0.000 0.752 418 L CB -0.196 41.917 42.059 0.090 0.000 0.896 418 L HN 0.402 nan 8.230 nan 0.000 0.433 419 D N -1.032 119.411 120.400 0.071 0.000 2.433 419 D HA 0.201 4.841 4.640 -0.000 0.000 0.211 419 D C 0.550 176.870 176.300 0.033 0.000 1.114 419 D CA -0.027 54.003 54.000 0.050 0.000 0.837 419 D CB 0.669 41.507 40.800 0.063 0.000 0.984 419 D HN 0.239 nan 8.370 nan 0.000 0.505 420 L N 0.912 122.154 121.223 0.031 0.000 2.436 420 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 420 L C 0.688 177.571 176.870 0.022 0.000 1.168 420 L CA 0.086 54.939 54.840 0.021 0.000 0.815 420 L CB 0.802 42.874 42.059 0.021 0.000 1.109 420 L HN -0.362 nan 8.230 nan 0.000 0.462 421 K N 0.000 120.410 120.400 0.017 0.000 2.780 421 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 421 K CA 0.000 56.295 56.287 0.014 0.000 0.838 421 K CB 0.000 32.506 32.500 0.010 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543