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 3gwx_1_A DATA FIRST_RESID 207 DATA SEQUENCE QVADLKAFSK HIYNAYLKNF NMTKKKARSI LTGKASHTAP FVIHDIETLW DATA SEQUENCE QAEKGLVWKQ LVNGLPPYKE ISVHVFYRCQ CTTVETVREL TEFAKSIPSF DATA SEQUENCE SSLFLNDQVT LLKYGVHEAI FAMLASIVNK DGLLVANGSG FVTREFLRSL DATA SEQUENCE RKPFSDIIEP KFEFAVKFNA LELDDSDLAL FIAAIILCGD RPGLMNVPRV DATA SEQUENCE EAIQDTILRA LEFHLQANHP DAQYLFPKLL QKMADLRQLV TEHAQMMQRI DATA SEQUENCE KKTETETSLH PLLQEIYKDM Y 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.957 176.000 -0.072 0.000 1.003 207 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 207 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 208 V N 1.067 120.915 119.914 -0.110 0.000 2.469 208 V HA -0.113 4.007 4.120 0.001 0.000 0.251 208 V C 0.765 176.660 176.094 -0.332 0.000 1.064 208 V CA 2.450 64.586 62.300 -0.274 0.000 1.066 208 V CB 0.012 31.636 31.823 -0.332 0.000 0.667 208 V HN 0.742 nan 8.190 nan 0.000 0.461 209 A N -0.676 122.028 122.820 -0.194 0.000 2.246 209 A HA 0.464 4.785 4.320 0.001 0.000 0.291 209 A C 0.833 178.374 177.584 -0.073 0.000 1.103 209 A CA 0.411 52.364 52.037 -0.141 0.000 0.844 209 A CB 0.193 19.134 19.000 -0.098 0.000 1.136 209 A HN 0.729 nan 8.150 nan 0.000 0.500 210 D N -3.079 117.304 120.400 -0.029 0.000 2.983 210 D HA -0.168 4.472 4.640 0.001 0.000 0.225 210 D C 0.205 176.532 176.300 0.046 0.000 1.174 210 D CA 1.394 55.404 54.000 0.016 0.000 0.831 210 D CB -0.882 39.922 40.800 0.006 0.000 1.104 210 D HN 0.474 nan 8.370 nan 0.000 0.421 211 L N 0.173 121.419 121.223 0.038 0.000 2.537 211 L HA 0.270 4.610 4.340 0.001 0.000 0.224 211 L C 2.083 179.089 176.870 0.226 0.000 1.065 211 L CA 1.323 56.222 54.840 0.098 0.000 0.860 211 L CB -0.152 41.929 42.059 0.037 0.000 1.086 211 L HN 0.227 nan 8.230 nan 0.000 0.482 212 K N -0.687 119.803 120.400 0.149 0.000 2.439 212 K HA 0.116 4.436 4.320 0.001 0.000 0.197 212 K C 1.562 178.277 176.600 0.192 0.000 1.041 212 K CA 0.998 57.392 56.287 0.178 0.000 0.970 212 K CB -0.199 32.359 32.500 0.096 0.000 0.773 212 K HN 0.240 nan 8.250 nan 0.000 0.479 213 A N 1.882 124.813 122.820 0.186 0.000 1.855 213 A HA -0.047 4.273 4.320 0.001 0.000 0.213 213 A C 1.951 179.683 177.584 0.246 0.000 1.195 213 A CA 0.748 52.894 52.037 0.182 0.000 0.610 213 A CB -0.765 18.324 19.000 0.149 0.000 0.837 213 A HN 0.480 nan 8.150 nan 0.000 0.444 214 F N 0.975 120.991 119.950 0.110 0.000 2.307 214 F HA -0.126 4.402 4.527 0.001 0.000 0.301 214 F C 2.299 178.187 175.800 0.146 0.000 1.076 214 F CA 1.702 59.767 58.000 0.110 0.000 1.383 214 F CB -0.245 38.797 39.000 0.071 0.000 1.055 214 F HN 0.207 nan 8.300 nan 0.000 0.526 215 S N 0.033 115.854 115.700 0.201 0.000 2.395 215 S HA -0.141 4.329 4.470 0.001 0.000 0.225 215 S C 2.197 176.845 174.600 0.080 0.000 1.027 215 S CA 1.066 59.316 58.200 0.084 0.000 0.965 215 S CB -0.450 62.899 63.200 0.248 0.000 0.812 215 S HN 0.569 nan 8.310 nan 0.000 0.482 216 K N -0.176 120.316 120.400 0.152 0.000 2.211 216 K HA -0.155 4.165 4.320 0.001 0.000 0.203 216 K C 2.158 178.854 176.600 0.161 0.000 1.050 216 K CA 1.183 57.585 56.287 0.191 0.000 0.945 216 K CB -0.344 32.257 32.500 0.168 0.000 0.732 216 K HN 0.455 nan 8.250 nan 0.000 0.451 217 H N 1.116 120.198 119.070 0.019 0.000 2.357 217 H HA -0.035 4.521 4.556 0.001 0.000 0.301 217 H C 1.930 177.232 175.328 -0.043 0.000 1.082 217 H CA 1.602 57.638 56.048 -0.021 0.000 1.342 217 H CB 0.006 29.734 29.762 -0.057 0.000 1.389 217 H HN 0.209 nan 8.280 nan 0.000 0.511 218 I N -0.001 120.620 120.570 0.084 0.000 2.286 218 I HA -0.300 3.870 4.170 0.001 0.000 0.248 218 I C 2.293 178.583 176.117 0.289 0.000 1.115 218 I CA 1.061 62.403 61.300 0.070 0.000 1.392 218 I CB -0.485 37.449 38.000 -0.109 0.000 1.065 218 I HN 0.193 nan 8.210 nan 0.000 0.418 219 Y N 1.977 122.323 120.300 0.076 0.000 2.352 219 Y HA -0.158 4.393 4.550 0.001 0.000 0.292 219 Y C 2.043 178.022 175.900 0.132 0.000 1.136 219 Y CA 1.310 59.456 58.100 0.077 0.000 1.227 219 Y CB -0.698 37.767 38.460 0.009 0.000 0.991 219 Y HN 0.242 nan 8.280 nan 0.000 0.545 220 N N -0.520 118.195 118.700 0.025 0.000 2.250 220 N HA -0.060 4.680 4.740 0.001 0.000 0.181 220 N C 1.922 177.423 175.510 -0.014 0.000 1.017 220 N CA 0.659 53.641 53.050 -0.113 0.000 0.866 220 N CB -0.161 38.215 38.487 -0.185 0.000 0.985 220 N HN 0.330 nan 8.380 nan 0.000 0.429 221 A N 0.414 123.296 122.820 0.103 0.000 2.015 221 A HA -0.162 4.158 4.320 0.001 0.000 0.219 221 A C 1.872 179.673 177.584 0.361 0.000 1.163 221 A CA 0.905 53.042 52.037 0.166 0.000 0.646 221 A CB -0.598 18.459 19.000 0.095 0.000 0.806 221 A HN 0.479 nan 8.150 nan 0.000 0.448 222 Y N -0.367 120.120 120.300 0.312 0.000 2.314 222 Y HA 0.031 4.581 4.550 0.001 0.000 0.294 222 Y C 1.680 177.649 175.900 0.116 0.000 1.119 222 Y CA 1.048 59.306 58.100 0.262 0.000 1.179 222 Y CB -0.063 38.604 38.460 0.344 0.000 1.025 222 Y HN 0.171 nan 8.280 nan 0.000 0.541 223 L N 1.018 122.387 121.223 0.242 0.000 2.156 223 L HA -0.086 4.254 4.340 0.001 0.000 0.208 223 L C 2.296 179.153 176.870 -0.021 0.000 1.095 223 L CA 1.642 56.522 54.840 0.066 0.000 0.770 223 L CB -0.925 41.048 42.059 -0.143 0.000 0.914 223 L HN 0.226 nan 8.230 nan 0.000 0.439 224 K N -1.151 119.222 120.400 -0.046 0.000 2.365 224 K HA -0.012 4.309 4.320 0.001 0.000 0.197 224 K C 1.255 177.782 176.600 -0.122 0.000 1.042 224 K CA 0.639 56.881 56.287 -0.074 0.000 0.987 224 K CB 0.238 32.698 32.500 -0.068 0.000 0.779 224 K HN 0.307 nan 8.250 nan 0.000 0.484 225 N N -0.496 118.073 118.700 -0.219 0.000 2.257 225 N HA 0.063 4.803 4.740 0.001 0.000 0.200 225 N C -0.833 174.359 175.510 -0.531 0.000 1.163 225 N CA 0.122 52.940 53.050 -0.386 0.000 0.891 225 N CB 0.593 38.794 38.487 -0.477 0.000 1.067 225 N HN -0.039 nan 8.380 nan 0.000 0.497 226 F N 1.506 121.321 119.950 -0.226 0.000 2.415 226 F HA 0.356 4.883 4.527 0.000 0.000 0.348 226 F C 1.559 177.252 175.800 -0.178 0.000 1.119 226 F CA -1.047 56.785 58.000 -0.280 0.000 1.069 226 F CB 0.873 39.544 39.000 -0.548 0.000 1.124 226 F HN -0.176 nan 8.300 nan 0.000 0.472 227 N N 2.137 120.876 118.700 0.065 0.000 2.550 227 N HA -0.065 4.675 4.740 0.001 0.000 0.186 227 N C -0.354 175.176 175.510 0.033 0.000 1.110 227 N CA 0.615 53.683 53.050 0.030 0.000 0.912 227 N CB 0.143 38.644 38.487 0.024 0.000 0.968 227 N HN 0.544 nan 8.380 nan 0.000 0.448 228 M N 0.121 119.739 119.600 0.031 0.000 2.271 228 M HA 0.173 4.654 4.480 0.001 0.000 0.285 228 M C -0.880 175.422 176.300 0.003 0.000 1.059 228 M CA -0.453 54.860 55.300 0.022 0.000 0.940 228 M CB 1.759 34.371 32.600 0.019 0.000 1.636 228 M HN -0.055 nan 8.290 nan 0.000 0.460 229 T N 0.404 114.994 114.554 0.060 0.000 2.949 229 T HA 0.500 4.850 4.350 0.001 0.000 0.287 229 T C 0.685 175.461 174.700 0.126 0.000 1.034 229 T CA -0.806 61.374 62.100 0.132 0.000 1.018 229 T CB 1.724 70.731 68.868 0.232 0.000 1.135 229 T HN 0.837 nan 8.240 nan 0.000 0.532 230 K N 0.416 120.913 120.400 0.162 0.000 2.057 230 K HA -0.104 4.216 4.320 0.001 0.000 0.207 230 K C 2.235 178.898 176.600 0.107 0.000 1.049 230 K CA 1.239 57.600 56.287 0.123 0.000 0.931 230 K CB -0.178 32.396 32.500 0.124 0.000 0.714 230 K HN 0.688 nan 8.250 nan 0.000 0.440 231 K N 1.379 121.850 120.400 0.119 0.000 2.001 231 K HA -0.255 4.066 4.320 0.001 0.000 0.214 231 K C 2.135 178.782 176.600 0.078 0.000 1.050 231 K CA 2.035 58.380 56.287 0.096 0.000 0.934 231 K CB -0.177 32.388 32.500 0.108 0.000 0.718 231 K HN 0.035 nan 8.250 nan 0.000 0.443 232 K N -0.130 120.319 120.400 0.081 0.000 2.147 232 K HA -0.132 4.188 4.320 0.001 0.000 0.205 232 K C 1.872 178.508 176.600 0.060 0.000 1.049 232 K CA 1.186 57.511 56.287 0.063 0.000 0.936 232 K CB -0.111 32.424 32.500 0.059 0.000 0.722 232 K HN 0.292 nan 8.250 nan 0.000 0.446 233 A N 1.433 124.297 122.820 0.072 0.000 1.874 233 A HA -0.046 4.274 4.320 0.001 0.000 0.214 233 A C 1.999 179.628 177.584 0.076 0.000 1.189 233 A CA 0.739 52.823 52.037 0.079 0.000 0.615 233 A CB -0.304 18.750 19.000 0.090 0.000 0.830 233 A HN 0.208 nan 8.150 nan 0.000 0.443 234 R N 0.711 121.254 120.500 0.072 0.000 2.193 234 R HA -0.094 4.246 4.340 0.001 0.000 0.229 234 R C 2.369 178.695 176.300 0.044 0.000 1.110 234 R CA 1.515 57.651 56.100 0.059 0.000 0.988 234 R CB -0.668 29.665 30.300 0.055 0.000 0.871 234 R HN 0.728 nan 8.270 nan 0.000 0.458 235 S N 0.171 115.898 115.700 0.045 0.000 2.436 235 S HA 0.019 4.489 4.470 0.001 0.000 0.228 235 S C 2.032 176.659 174.600 0.044 0.000 1.014 235 S CA 0.397 58.620 58.200 0.037 0.000 0.950 235 S CB -0.196 63.026 63.200 0.037 0.000 0.784 235 S HN 0.193 nan 8.310 nan 0.000 0.504 236 I N 0.543 121.140 120.570 0.045 0.000 2.406 236 I HA 0.033 4.203 4.170 0.001 0.000 0.249 236 I C 0.519 176.663 176.117 0.046 0.000 1.122 236 I CA 0.688 62.012 61.300 0.039 0.000 1.431 236 I CB -0.155 37.861 38.000 0.026 0.000 1.087 236 I HN 0.251 nan 8.210 nan 0.000 0.424 237 L N 0.929 122.170 121.223 0.029 0.000 2.862 237 L HA 0.118 4.459 4.340 0.001 0.000 0.240 237 L C 0.785 177.649 176.870 -0.011 0.000 1.283 237 L CA 0.543 55.379 54.840 -0.007 0.000 1.117 237 L CB -1.106 40.954 42.059 0.001 0.000 1.444 237 L HN 0.030 nan 8.230 nan 0.000 0.456 238 T N -1.581 112.973 114.554 -0.000 0.000 2.824 238 T HA 0.470 4.820 4.350 0.001 0.000 0.277 238 T C 1.426 175.968 174.700 -0.264 0.000 0.975 238 T CA 0.116 62.166 62.100 -0.083 0.000 0.966 238 T CB 1.249 70.085 68.868 -0.052 0.000 1.054 238 T HN 0.374 nan 8.240 nan 0.000 0.533 239 G N 1.183 109.821 108.800 -0.271 0.000 2.679 239 G HA2 0.034 3.994 3.960 0.001 0.000 0.214 239 G HA3 0.034 3.994 3.960 0.001 0.000 0.214 239 G C 1.041 175.557 174.900 -0.639 0.000 1.315 239 G CA 1.531 46.428 45.100 -0.338 0.000 0.836 239 G HN 0.732 nan 8.290 nan 0.000 0.580 240 K N -1.317 118.823 120.400 -0.432 0.000 2.726 240 K HA 0.296 4.616 4.320 0.001 0.000 0.189 240 K C 0.932 177.464 176.600 -0.112 0.000 1.691 240 K CA 0.626 56.710 56.287 -0.338 0.000 1.250 240 K CB -0.528 31.881 32.500 -0.152 0.000 1.705 240 K HN 0.497 nan 8.250 nan 0.000 0.606 241 A N 2.426 125.190 122.820 -0.094 0.000 2.515 241 A HA 0.305 4.625 4.320 0.001 0.000 0.276 241 A C 0.184 177.762 177.584 -0.010 0.000 1.104 241 A CA 1.054 53.068 52.037 -0.039 0.000 0.822 241 A CB -0.973 18.003 19.000 -0.040 0.000 1.016 241 A HN 0.524 nan 8.150 nan 0.000 0.530 242 S N 0.400 116.111 115.700 0.017 0.000 3.698 242 S HA -0.190 4.280 4.470 0.001 0.000 0.338 242 S C 0.456 175.102 174.600 0.076 0.000 1.089 242 S CA 1.222 59.442 58.200 0.033 0.000 0.991 242 S CB -2.361 60.849 63.200 0.016 0.000 0.909 242 S HN 1.062 nan 8.310 nan 0.000 0.485 243 H N 0.623 119.671 119.070 -0.036 0.000 2.411 243 H HA 0.184 4.740 4.556 0.001 0.000 0.386 243 H C 1.892 177.184 175.328 -0.060 0.000 2.052 243 H CA 1.360 57.378 56.048 -0.050 0.000 1.421 243 H CB 0.451 30.180 29.762 -0.054 0.000 1.571 243 H HN 0.538 nan 8.280 nan 0.000 0.537 244 T N -2.417 112.029 114.554 -0.181 0.000 3.417 244 T HA 0.289 4.639 4.350 0.001 0.000 0.279 244 T C 0.383 174.773 174.700 -0.517 0.000 0.918 244 T CA 0.238 62.178 62.100 -0.267 0.000 1.005 244 T CB -0.332 68.451 68.868 -0.142 0.000 1.212 244 T HN 1.069 nan 8.240 nan 0.000 0.510 245 A N 3.575 125.890 122.820 -0.842 0.000 1.597 245 A HA 0.119 4.439 4.320 0.001 0.000 0.206 245 A C -1.982 175.313 177.584 -0.481 0.000 1.281 245 A CA 0.110 51.726 52.037 -0.701 0.000 0.662 245 A CB -1.598 16.992 19.000 -0.683 0.000 1.153 245 A HN 0.632 nan 8.150 nan 0.000 0.200 246 P HA 0.544 nan 4.420 nan 0.000 0.277 246 P C -0.239 176.927 177.300 -0.224 0.000 1.240 246 P CA -0.372 62.536 63.100 -0.320 0.000 0.798 246 P CB 0.367 32.019 31.700 -0.080 0.000 0.979 247 F N 0.451 120.410 119.950 0.015 0.000 2.541 247 F HA 0.049 4.577 4.527 0.000 0.000 0.378 247 F C 1.009 176.877 175.800 0.113 0.000 1.068 247 F CA 0.014 58.033 58.000 0.032 0.000 1.199 247 F CB -0.237 38.755 39.000 -0.015 0.000 1.091 247 F HN -0.030 nan 8.300 nan 0.000 0.555 248 V N 5.695 125.797 119.914 0.313 0.000 2.583 248 V HA 0.242 4.362 4.120 0.001 0.000 0.287 248 V C 0.326 176.571 176.094 0.252 0.000 1.051 248 V CA -0.523 61.976 62.300 0.330 0.000 1.010 248 V CB 1.251 33.272 31.823 0.330 0.000 0.988 248 V HN 0.476 nan 8.190 nan 0.000 0.478 249 I N 5.397 126.083 120.570 0.192 0.000 2.411 249 I HA 0.386 4.557 4.170 0.001 0.000 0.284 249 I C 0.238 176.293 176.117 -0.103 0.000 1.012 249 I CA -0.303 60.987 61.300 -0.017 0.000 1.119 249 I CB 0.999 39.001 38.000 0.004 0.000 1.261 249 I HN 0.957 nan 8.210 nan 0.000 0.448 250 H N 1.394 120.339 119.070 -0.208 0.000 3.398 250 H HA 0.488 5.044 4.556 0.000 0.000 0.260 250 H C -0.514 174.663 175.328 -0.253 0.000 1.189 250 H CA -0.491 55.462 56.048 -0.158 0.000 1.145 250 H CB 0.628 30.404 29.762 0.024 0.000 1.599 250 H HN 0.320 nan 8.280 nan 0.000 0.615 251 D N -0.444 119.464 120.400 -0.820 0.000 2.759 251 D HA 0.228 4.868 4.640 0.001 0.000 0.321 251 D C 1.063 177.095 176.300 -0.447 0.000 1.267 251 D CA -0.623 53.110 54.000 -0.445 0.000 0.933 251 D CB 1.446 42.095 40.800 -0.252 0.000 1.431 251 D HN 0.054 nan 8.370 nan 0.000 0.504 252 I N 0.385 120.902 120.570 -0.089 0.000 2.315 252 I HA -0.203 3.967 4.170 0.001 0.000 0.248 252 I C 2.197 178.301 176.117 -0.022 0.000 1.117 252 I CA 1.147 62.445 61.300 -0.003 0.000 1.404 252 I CB 0.072 38.101 38.000 0.047 0.000 1.071 252 I HN 0.361 nan 8.210 nan 0.000 0.419 253 E N 1.197 121.364 120.200 -0.054 0.000 2.007 253 E HA -0.233 4.117 4.350 0.001 0.000 0.194 253 E C 2.190 178.816 176.600 0.043 0.000 0.999 253 E CA 2.596 59.008 56.400 0.020 0.000 0.811 253 E CB -0.321 29.374 29.700 -0.008 0.000 0.762 253 E HN 0.493 nan 8.360 nan 0.000 0.450 254 T N -0.500 113.977 114.554 -0.128 0.000 2.822 254 T HA -0.201 4.150 4.350 0.001 0.000 0.270 254 T C 2.014 176.675 174.700 -0.066 0.000 1.064 254 T CA 1.363 63.387 62.100 -0.127 0.000 1.131 254 T CB -0.441 68.255 68.868 -0.286 0.000 0.858 254 T HN 0.217 nan 8.240 nan 0.000 0.483 255 L N -1.458 119.711 121.223 -0.090 0.000 2.072 255 L HA 0.108 4.449 4.340 0.001 0.000 0.205 255 L C 2.513 179.473 176.870 0.151 0.000 1.079 255 L CA 1.369 56.223 54.840 0.023 0.000 0.752 255 L CB -0.324 41.732 42.059 -0.006 0.000 0.906 255 L HN 0.439 nan 8.230 nan 0.000 0.436 256 W N 0.808 122.082 121.300 -0.043 0.000 2.388 256 W HA -0.185 4.475 4.660 0.000 0.000 0.294 256 W C 2.469 178.975 176.519 -0.021 0.000 1.212 256 W CA 1.399 58.725 57.345 -0.031 0.000 1.271 256 W CB -0.111 29.319 29.460 -0.050 0.000 1.126 256 W HN 0.172 nan 8.180 nan 0.000 0.535 257 Q N -0.310 119.488 119.800 -0.004 0.000 2.167 257 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 257 Q C 2.381 178.256 176.000 -0.209 0.000 0.970 257 Q CA 1.591 57.284 55.803 -0.183 0.000 0.855 257 Q CB -0.475 28.220 28.738 -0.072 0.000 0.911 257 Q HN 0.314 nan 8.270 nan 0.000 0.438 258 A N 1.380 124.155 122.820 -0.075 0.000 1.832 258 A HA -0.207 4.114 4.320 0.001 0.000 0.214 258 A C 1.907 179.475 177.584 -0.027 0.000 1.200 258 A CA 1.273 53.287 52.037 -0.038 0.000 0.610 258 A CB -0.453 18.657 19.000 0.183 0.000 0.842 258 A HN 0.192 nan 8.150 nan 0.000 0.444 259 E N 0.316 120.606 120.200 0.150 0.000 2.169 259 E HA -0.241 4.109 4.350 0.001 0.000 0.202 259 E C 1.894 178.456 176.600 -0.064 0.000 1.016 259 E CA 1.752 58.260 56.400 0.180 0.000 0.817 259 E CB -0.306 29.462 29.700 0.113 0.000 0.736 259 E HN 0.690 nan 8.360 nan 0.000 0.462 260 K N -0.717 119.519 120.400 -0.273 0.000 2.166 260 K HA 0.048 4.369 4.320 0.001 0.000 0.201 260 K C 2.073 178.509 176.600 -0.272 0.000 1.052 260 K CA 0.841 56.932 56.287 -0.327 0.000 0.969 260 K CB 0.103 32.270 32.500 -0.556 0.000 0.761 260 K HN 0.098 nan 8.250 nan 0.000 0.459 261 G N 1.284 109.902 108.800 -0.303 0.000 2.670 261 G HA2 -0.101 3.859 3.960 0.001 0.000 0.219 261 G HA3 -0.101 3.859 3.960 0.001 0.000 0.219 261 G C 1.237 175.942 174.900 -0.325 0.000 1.342 261 G CA -0.058 44.841 45.100 -0.335 0.000 0.902 261 G HN -0.039 nan 8.290 nan 0.000 0.553 262 L N 1.621 122.618 121.223 -0.377 0.000 2.129 262 L HA 0.003 4.343 4.340 0.001 0.000 0.212 262 L C 1.798 178.387 176.870 -0.468 0.000 1.087 262 L CA 1.046 55.667 54.840 -0.364 0.000 0.757 262 L CB -1.618 40.216 42.059 -0.375 0.000 0.896 262 L HN 0.518 nan 8.230 nan 0.000 0.434 263 V N -4.921 114.754 119.914 -0.399 0.000 3.900 263 V HA -0.373 3.747 4.120 0.001 0.000 0.533 263 V C 0.671 176.544 176.094 -0.368 0.000 1.134 263 V CA 1.412 63.580 62.300 -0.219 0.000 2.154 263 V CB -0.964 30.792 31.823 -0.113 0.000 2.402 263 V HN 0.443 nan 8.190 nan 0.000 0.525 264 W N -0.164 121.147 121.300 0.019 0.000 5.384 264 W HA 0.439 5.099 4.660 0.001 0.000 0.169 264 W C 1.327 177.860 176.519 0.023 0.000 2.358 264 W CA 0.748 58.110 57.345 0.030 0.000 2.043 264 W CB 0.347 29.835 29.460 0.046 0.000 0.884 264 W HN 1.019 nan 8.180 nan 0.000 1.055 265 K N -1.266 119.310 120.400 0.292 0.000 4.618 265 K HA -0.095 4.226 4.320 0.001 0.000 0.604 265 K C 1.052 177.736 176.600 0.140 0.000 0.801 265 K CA 0.537 56.922 56.287 0.162 0.000 0.856 265 K CB -0.978 31.601 32.500 0.133 0.000 1.956 265 K HN -0.229 nan 8.250 nan 0.000 0.888 266 Q N 1.851 121.716 119.800 0.109 0.000 1.857 266 Q HA -0.091 4.250 4.340 0.001 0.000 0.237 266 Q C 0.439 176.509 176.000 0.117 0.000 1.004 266 Q CA 2.176 58.032 55.803 0.089 0.000 0.881 266 Q CB -0.776 27.998 28.738 0.059 0.000 0.946 266 Q HN 0.573 nan 8.270 nan 0.000 0.421 267 L N 0.675 121.968 121.223 0.117 0.000 2.937 267 L HA -0.017 4.323 4.340 0.001 0.000 0.294 267 L C -0.284 176.756 176.870 0.282 0.000 1.059 267 L CA -0.124 54.820 54.840 0.174 0.000 1.117 267 L CB -0.281 41.844 42.059 0.110 0.000 1.526 267 L HN 0.057 nan 8.230 nan 0.000 0.437 268 V N 1.484 121.541 119.914 0.238 0.000 3.261 268 V HA 0.098 4.218 4.120 0.001 0.000 0.330 268 V C 0.953 177.112 176.094 0.108 0.000 1.461 268 V CA -0.455 61.953 62.300 0.181 0.000 1.127 268 V CB -0.057 31.842 31.823 0.127 0.000 1.044 268 V HN 0.900 nan 8.190 nan 0.000 0.499 269 N N 2.110 120.914 118.700 0.174 0.000 2.292 269 N HA -0.023 4.717 4.740 0.001 0.000 0.242 269 N C 1.046 176.598 175.510 0.069 0.000 1.243 269 N CA 1.408 54.542 53.050 0.140 0.000 0.851 269 N CB 1.497 40.115 38.487 0.218 0.000 1.093 269 N HN 0.401 nan 8.380 nan 0.000 0.450 270 G N 1.531 110.367 108.800 0.060 0.000 2.332 270 G HA2 0.155 4.116 3.960 0.001 0.000 0.311 270 G HA3 0.155 4.116 3.960 0.001 0.000 0.311 270 G C 0.798 175.702 174.900 0.005 0.000 1.392 270 G CA 0.334 45.453 45.100 0.031 0.000 1.110 270 G HN 0.528 nan 8.290 nan 0.000 0.594 271 L N -1.068 120.154 121.223 -0.002 0.000 2.658 271 L HA 0.252 4.592 4.340 0.001 0.000 0.201 271 L C -0.708 176.154 176.870 -0.014 0.000 1.050 271 L CA 0.477 55.303 54.840 -0.024 0.000 0.893 271 L CB -0.176 41.857 42.059 -0.043 0.000 1.503 271 L HN 0.266 nan 8.230 nan 0.000 0.485 272 P HA -0.037 nan 4.420 nan 0.000 0.217 272 P C -2.059 175.245 177.300 0.007 0.000 1.150 272 P CA 1.106 64.200 63.100 -0.010 0.000 0.832 272 P CB -0.815 30.879 31.700 -0.011 0.000 0.787 273 P HA 0.076 nan 4.420 nan 0.000 0.293 273 P C -0.436 177.071 177.300 0.346 0.000 1.313 273 P CA -0.437 62.781 63.100 0.197 0.000 0.787 273 P CB 0.230 32.111 31.700 0.303 0.000 0.910 274 Y N 0.254 120.567 120.300 0.021 0.000 4.485 274 Y HA -0.260 4.291 4.550 0.000 0.000 0.208 274 Y C 0.778 176.701 175.900 0.038 0.000 1.048 274 Y CA 1.315 59.439 58.100 0.041 0.000 1.737 274 Y CB -1.718 36.779 38.460 0.062 0.000 1.581 274 Y HN 0.462 nan 8.280 nan 0.000 0.601 275 K N 0.684 121.161 120.400 0.128 0.000 2.594 275 K HA 0.207 4.527 4.320 0.001 0.000 0.262 275 K C -0.646 175.923 176.600 -0.052 0.000 0.954 275 K CA 0.111 56.386 56.287 -0.020 0.000 0.917 275 K CB 1.326 33.831 32.500 0.009 0.000 1.343 275 K HN 0.418 nan 8.250 nan 0.000 0.428 276 E N 3.486 123.608 120.200 -0.130 0.000 2.586 276 E HA 0.329 4.679 4.350 0.001 0.000 0.232 276 E C 1.072 177.600 176.600 -0.121 0.000 0.854 276 E CA -0.885 55.451 56.400 -0.107 0.000 0.938 276 E CB 0.745 30.382 29.700 -0.105 0.000 1.518 276 E HN 0.267 nan 8.360 nan 0.000 0.400 277 I N 1.024 121.542 120.570 -0.088 0.000 2.090 277 I HA -0.250 3.920 4.170 0.001 0.000 0.236 277 I C 2.080 178.134 176.117 -0.105 0.000 1.064 277 I CA 1.952 63.232 61.300 -0.033 0.000 1.324 277 I CB -0.479 37.526 38.000 0.007 0.000 1.044 277 I HN 0.564 nan 8.210 nan 0.000 0.399 278 S N 0.059 115.615 115.700 -0.240 0.000 2.374 278 S HA -0.187 4.283 4.470 0.001 0.000 0.227 278 S C 2.045 176.190 174.600 -0.760 0.000 1.037 278 S CA 1.738 59.673 58.200 -0.441 0.000 1.024 278 S CB -0.668 62.255 63.200 -0.462 0.000 0.861 278 S HN 0.420 nan 8.310 nan 0.000 0.456 279 V N 1.153 120.557 119.914 -0.849 0.000 2.515 279 V HA -0.170 3.950 4.120 0.001 0.000 0.250 279 V C 2.174 177.933 176.094 -0.559 0.000 1.058 279 V CA 2.051 63.856 62.300 -0.826 0.000 1.064 279 V CB -0.799 30.649 31.823 -0.625 0.000 0.675 279 V HN 0.564 nan 8.190 nan 0.000 0.461 280 H N -0.097 118.717 119.070 -0.426 0.000 2.389 280 H HA -0.086 4.470 4.556 0.001 0.000 0.299 280 H C 1.983 177.238 175.328 -0.122 0.000 1.081 280 H CA 1.890 57.789 56.048 -0.247 0.000 1.345 280 H CB -0.049 29.639 29.762 -0.125 0.000 1.393 280 H HN 0.192 nan 8.280 nan 0.000 0.520 281 V N 0.065 119.863 119.914 -0.193 0.000 2.379 281 V HA -0.167 3.953 4.120 0.001 0.000 0.245 281 V C 2.210 178.263 176.094 -0.068 0.000 1.044 281 V CA 1.630 63.840 62.300 -0.149 0.000 1.036 281 V CB -0.822 30.981 31.823 -0.034 0.000 0.664 281 V HN 0.387 nan 8.190 nan 0.000 0.453 282 F N 0.107 119.953 119.950 -0.174 0.000 2.126 282 F HA -0.226 4.302 4.527 0.000 0.000 0.299 282 F C 2.308 178.194 175.800 0.145 0.000 1.096 282 F CA 1.626 59.649 58.000 0.038 0.000 1.255 282 F CB -0.441 38.623 39.000 0.106 0.000 0.997 282 F HN 0.162 nan 8.300 nan 0.000 0.479 283 Y N 0.378 120.613 120.300 -0.107 0.000 2.181 283 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 283 Y C 2.659 178.386 175.900 -0.287 0.000 1.146 283 Y CA 1.202 59.189 58.100 -0.188 0.000 1.164 283 Y CB -0.862 37.527 38.460 -0.119 0.000 0.982 283 Y HN -0.008 nan 8.280 nan 0.000 0.515 284 R N -1.168 119.193 120.500 -0.231 0.000 2.115 284 R HA -0.108 4.232 4.340 0.001 0.000 0.226 284 R C 2.369 178.521 176.300 -0.247 0.000 1.100 284 R CA 0.883 56.764 56.100 -0.365 0.000 0.980 284 R CB -1.132 28.782 30.300 -0.644 0.000 0.875 284 R HN 0.344 nan 8.270 nan 0.000 0.445 285 C N 1.217 120.404 119.300 -0.188 0.000 2.436 285 C HA -0.135 4.325 4.460 0.001 0.000 0.277 285 C C 2.745 177.639 174.990 -0.160 0.000 1.241 285 C CA 1.307 60.245 59.018 -0.132 0.000 1.721 285 C CB -0.845 26.853 27.740 -0.069 0.000 2.043 285 C HN 0.565 nan 8.230 nan 0.000 0.472 286 Q N -0.976 118.669 119.800 -0.259 0.000 2.297 286 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 286 Q C 2.082 177.986 176.000 -0.160 0.000 0.962 286 Q CA 1.704 57.379 55.803 -0.213 0.000 0.879 286 Q CB -0.647 27.925 28.738 -0.277 0.000 0.947 286 Q HN 0.651 nan 8.270 nan 0.000 0.462 287 C N 1.092 120.305 119.300 -0.145 0.000 2.466 287 C HA -0.050 4.410 4.460 0.001 0.000 0.278 287 C C 2.604 177.538 174.990 -0.092 0.000 1.288 287 C CA 1.405 60.359 59.018 -0.106 0.000 1.722 287 C CB -0.789 26.892 27.740 -0.098 0.000 2.017 287 C HN 0.653 nan 8.230 nan 0.000 0.488 288 T N -0.615 113.885 114.554 -0.089 0.000 2.867 288 T HA -0.138 4.212 4.350 0.001 0.000 0.268 288 T C 1.796 176.447 174.700 -0.082 0.000 1.057 288 T CA 1.865 63.933 62.100 -0.052 0.000 1.136 288 T CB -0.343 68.508 68.868 -0.028 0.000 0.874 288 T HN 0.549 nan 8.240 nan 0.000 0.466 289 T N 1.556 116.042 114.554 -0.112 0.000 2.777 289 T HA -0.037 4.314 4.350 0.001 0.000 0.266 289 T C 2.118 176.696 174.700 -0.204 0.000 1.040 289 T CA 0.729 62.735 62.100 -0.157 0.000 1.141 289 T CB -0.313 68.475 68.868 -0.133 0.000 0.868 289 T HN 0.140 nan 8.240 nan 0.000 0.444 290 V N 1.418 121.203 119.914 -0.215 0.000 2.515 290 V HA -0.067 4.053 4.120 0.001 0.000 0.250 290 V C 2.612 178.601 176.094 -0.175 0.000 1.058 290 V CA 1.350 63.488 62.300 -0.270 0.000 1.064 290 V CB -0.400 31.178 31.823 -0.409 0.000 0.675 290 V HN 0.417 nan 8.190 nan 0.000 0.461 291 E N 0.290 120.420 120.200 -0.116 0.000 2.072 291 E HA -0.152 4.198 4.350 0.001 0.000 0.190 291 E C 2.299 178.862 176.600 -0.061 0.000 0.982 291 E CA 1.574 57.933 56.400 -0.067 0.000 0.803 291 E CB -0.129 29.555 29.700 -0.027 0.000 0.755 291 E HN 0.556 nan 8.360 nan 0.000 0.453 292 T N 0.624 115.133 114.554 -0.075 0.000 2.915 292 T HA -0.073 4.278 4.350 0.001 0.000 0.269 292 T C 1.953 176.614 174.700 -0.065 0.000 1.071 292 T CA 0.817 62.886 62.100 -0.053 0.000 1.132 292 T CB 0.002 68.811 68.868 -0.098 0.000 0.878 292 T HN -0.018 nan 8.240 nan 0.000 0.479 293 V N 1.303 121.139 119.914 -0.130 0.000 2.358 293 V HA -0.132 3.988 4.120 0.001 0.000 0.246 293 V C 2.639 178.682 176.094 -0.085 0.000 1.047 293 V CA 1.498 63.715 62.300 -0.139 0.000 1.035 293 V CB -0.473 31.232 31.823 -0.197 0.000 0.658 293 V HN 0.370 nan 8.190 nan 0.000 0.452 294 R N -0.113 120.339 120.500 -0.080 0.000 2.091 294 R HA -0.186 4.155 4.340 0.001 0.000 0.238 294 R C 2.316 178.577 176.300 -0.065 0.000 1.136 294 R CA 1.835 57.897 56.100 -0.062 0.000 0.959 294 R CB -0.285 29.981 30.300 -0.055 0.000 0.856 294 R HN 0.651 nan 8.270 nan 0.000 0.437 295 E N 0.523 120.686 120.200 -0.062 0.000 2.072 295 E HA -0.171 4.180 4.350 0.001 0.000 0.191 295 E C 2.123 178.629 176.600 -0.157 0.000 0.985 295 E CA 0.857 57.176 56.400 -0.134 0.000 0.801 295 E CB -0.112 29.545 29.700 -0.071 0.000 0.750 295 E HN 0.312 nan 8.360 nan 0.000 0.452 296 L N 0.918 122.147 121.223 0.011 0.000 2.131 296 L HA -0.157 4.183 4.340 0.001 0.000 0.210 296 L C 2.488 179.369 176.870 0.019 0.000 1.092 296 L CA 1.051 55.947 54.840 0.094 0.000 0.759 296 L CB -0.355 41.750 42.059 0.076 0.000 0.903 296 L HN 0.173 nan 8.230 nan 0.000 0.435 297 T N -1.332 113.200 114.554 -0.037 0.000 2.737 297 T HA -0.170 4.180 4.350 0.001 0.000 0.265 297 T C 1.754 176.413 174.700 -0.068 0.000 1.038 297 T CA 1.104 63.176 62.100 -0.046 0.000 1.144 297 T CB -0.038 68.820 68.868 -0.018 0.000 0.866 297 T HN 0.153 nan 8.240 nan 0.000 0.434 298 E N 0.666 120.822 120.200 -0.074 0.000 2.077 298 E HA -0.033 4.317 4.350 0.001 0.000 0.193 298 E C 1.659 178.194 176.600 -0.108 0.000 0.989 298 E CA 0.604 56.953 56.400 -0.086 0.000 0.800 298 E CB -0.514 29.123 29.700 -0.105 0.000 0.746 298 E HN 0.473 nan 8.360 nan 0.000 0.452 299 F N 0.948 120.709 119.950 -0.316 0.000 2.043 299 F HA -0.257 4.270 4.527 0.001 0.000 0.297 299 F C 2.055 177.712 175.800 -0.239 0.000 1.121 299 F CA 1.996 59.804 58.000 -0.321 0.000 1.199 299 F CB -0.896 37.864 39.000 -0.400 0.000 0.968 299 F HN 0.040 nan 8.300 nan 0.000 0.478 300 A N 0.343 122.851 122.820 -0.520 0.000 1.908 300 A HA -0.237 4.083 4.320 0.001 0.000 0.218 300 A C 2.200 179.438 177.584 -0.577 0.000 1.181 300 A CA 2.011 53.478 52.037 -0.950 0.000 0.627 300 A CB -0.800 17.307 19.000 -1.488 0.000 0.818 300 A HN 0.553 nan 8.150 nan 0.000 0.445 301 K N 0.217 120.490 120.400 -0.212 0.000 2.439 301 K HA 0.031 4.351 4.320 0.001 0.000 0.197 301 K C 1.314 177.904 176.600 -0.017 0.000 1.041 301 K CA 1.002 57.326 56.287 0.060 0.000 0.970 301 K CB -0.013 32.530 32.500 0.071 0.000 0.773 301 K HN 0.359 nan 8.250 nan 0.000 0.479 302 S N 0.844 116.471 115.700 -0.122 0.000 2.631 302 S HA 0.165 4.635 4.470 0.001 0.000 0.217 302 S C 0.413 174.961 174.600 -0.086 0.000 0.958 302 S CA 0.164 58.327 58.200 -0.062 0.000 0.920 302 S CB 0.008 63.174 63.200 -0.058 0.000 0.776 302 S HN 0.168 nan 8.310 nan 0.000 0.517 303 I N 2.286 122.759 120.570 -0.160 0.000 2.388 303 I HA 0.233 4.404 4.170 0.001 0.000 0.281 303 I C -1.978 174.110 176.117 -0.048 0.000 1.046 303 I CA -2.395 58.798 61.300 -0.177 0.000 1.187 303 I CB 1.729 39.581 38.000 -0.248 0.000 1.351 303 I HN -0.104 nan 8.210 nan 0.000 0.472 304 P HA -0.245 nan 4.420 nan 0.000 0.219 304 P C 1.567 178.861 177.300 -0.011 0.000 1.158 304 P CA 1.578 64.645 63.100 -0.056 0.000 0.895 304 P CB 0.207 31.847 31.700 -0.099 0.000 0.792 305 S N -1.688 114.025 115.700 0.022 0.000 2.374 305 S HA -0.206 4.265 4.470 0.001 0.000 0.227 305 S C 1.662 176.291 174.600 0.048 0.000 1.037 305 S CA 1.300 59.529 58.200 0.048 0.000 1.024 305 S CB -1.225 62.049 63.200 0.123 0.000 0.861 305 S HN 0.145 nan 8.310 nan 0.000 0.456 306 F N 2.439 122.353 119.950 -0.060 0.000 2.084 306 F HA -0.065 4.462 4.527 0.001 0.000 0.296 306 F C 2.379 178.138 175.800 -0.068 0.000 1.111 306 F CA 1.332 59.294 58.000 -0.062 0.000 1.224 306 F CB -0.554 38.392 39.000 -0.090 0.000 0.991 306 F HN 0.059 nan 8.300 nan 0.000 0.471 307 S N -0.371 115.341 115.700 0.020 0.000 2.507 307 S HA -0.122 4.348 4.470 0.001 0.000 0.235 307 S C 2.066 176.569 174.600 -0.161 0.000 0.988 307 S CA 0.932 59.088 58.200 -0.074 0.000 0.944 307 S CB -0.404 62.808 63.200 0.020 0.000 0.762 307 S HN 0.381 nan 8.310 nan 0.000 0.526 308 S N 1.529 117.129 115.700 -0.167 0.000 2.355 308 S HA 0.079 4.549 4.470 0.001 0.000 0.222 308 S C 0.891 175.298 174.600 -0.323 0.000 1.031 308 S CA 0.508 58.586 58.200 -0.202 0.000 0.993 308 S CB -0.362 62.747 63.200 -0.151 0.000 0.859 308 S HN 0.405 nan 8.310 nan 0.000 0.453 309 L N 1.209 122.235 121.223 -0.328 0.000 2.489 309 L HA 0.019 4.359 4.340 0.001 0.000 0.285 309 L C 0.045 176.691 176.870 -0.374 0.000 1.259 309 L CA -0.172 54.458 54.840 -0.352 0.000 0.828 309 L CB -0.121 41.742 42.059 -0.327 0.000 1.094 309 L HN 0.155 nan 8.230 nan 0.000 0.524 310 F N 0.616 120.486 119.950 -0.132 0.000 2.418 310 F HA 0.095 4.622 4.527 0.000 0.000 0.341 310 F C 1.284 177.011 175.800 -0.122 0.000 1.120 310 F CA -0.093 57.845 58.000 -0.102 0.000 1.232 310 F CB 0.352 39.312 39.000 -0.067 0.000 1.175 310 F HN 0.322 nan 8.300 nan 0.000 0.569 311 L N 2.141 123.437 121.223 0.122 0.000 2.081 311 L HA -0.333 4.008 4.340 0.001 0.000 0.212 311 L C 2.297 179.189 176.870 0.037 0.000 1.080 311 L CA 1.503 56.365 54.840 0.037 0.000 0.754 311 L CB -0.435 41.655 42.059 0.051 0.000 0.893 311 L HN 0.716 nan 8.230 nan 0.000 0.433 312 N N -0.756 117.982 118.700 0.063 0.000 2.104 312 N HA -0.255 4.486 4.740 0.001 0.000 0.190 312 N C 1.378 176.914 175.510 0.043 0.000 1.024 312 N CA 1.888 54.962 53.050 0.040 0.000 0.853 312 N CB -0.745 37.753 38.487 0.018 0.000 1.008 312 N HN 0.268 nan 8.380 nan 0.000 0.424 313 D N 0.689 121.117 120.400 0.045 0.000 2.144 313 D HA -0.071 4.570 4.640 0.001 0.000 0.200 313 D C 2.087 178.376 176.300 -0.019 0.000 0.978 313 D CA 0.737 54.750 54.000 0.022 0.000 0.833 313 D CB -0.149 40.659 40.800 0.014 0.000 0.961 313 D HN 0.451 nan 8.370 nan 0.000 0.470 314 Q N -0.093 119.642 119.800 -0.108 0.000 2.096 314 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 314 Q C 2.313 178.382 176.000 0.116 0.000 0.982 314 Q CA 0.967 56.675 55.803 -0.157 0.000 0.850 314 Q CB 0.041 28.611 28.738 -0.280 0.000 0.901 314 Q HN 0.169 nan 8.270 nan 0.000 0.422 315 V N 0.980 120.939 119.914 0.076 0.000 2.407 315 V HA -0.258 3.863 4.120 0.001 0.000 0.248 315 V C 2.625 178.771 176.094 0.086 0.000 1.055 315 V CA 2.101 64.449 62.300 0.080 0.000 1.049 315 V CB -1.121 30.729 31.823 0.044 0.000 0.662 315 V HN 0.632 nan 8.190 nan 0.000 0.455 316 T N -1.608 113.011 114.554 0.108 0.000 2.867 316 T HA -0.130 4.220 4.350 0.001 0.000 0.268 316 T C 1.858 176.701 174.700 0.237 0.000 1.057 316 T CA 1.419 63.627 62.100 0.180 0.000 1.136 316 T CB -0.387 68.592 68.868 0.185 0.000 0.874 316 T HN 0.376 nan 8.240 nan 0.000 0.466 317 L N 0.055 121.398 121.223 0.199 0.000 2.044 317 L HA 0.124 4.464 4.340 0.001 0.000 0.205 317 L C 2.834 179.816 176.870 0.187 0.000 1.075 317 L CA 1.058 56.033 54.840 0.226 0.000 0.747 317 L CB -0.521 41.720 42.059 0.303 0.000 0.903 317 L HN 0.244 nan 8.230 nan 0.000 0.435 318 L N -0.100 121.227 121.223 0.174 0.000 2.131 318 L HA -0.223 4.118 4.340 0.001 0.000 0.210 318 L C 2.696 179.562 176.870 -0.008 0.000 1.092 318 L CA 1.181 56.068 54.840 0.077 0.000 0.759 318 L CB -0.438 41.669 42.059 0.081 0.000 0.903 318 L HN 0.266 nan 8.230 nan 0.000 0.435 319 K N -0.266 120.113 120.400 -0.034 0.000 2.057 319 K HA -0.189 4.131 4.320 0.001 0.000 0.206 319 K C 1.749 178.168 176.600 -0.301 0.000 1.050 319 K CA 1.605 57.766 56.287 -0.210 0.000 0.935 319 K CB -0.028 32.278 32.500 -0.324 0.000 0.715 319 K HN 0.227 nan 8.250 nan 0.000 0.439 320 Y N -1.260 119.048 120.300 0.013 0.000 2.462 320 Y HA 0.208 4.758 4.550 0.001 0.000 0.261 320 Y C 1.945 177.847 175.900 0.003 0.000 1.146 320 Y CA 0.480 58.588 58.100 0.013 0.000 1.283 320 Y CB 0.944 39.415 38.460 0.019 0.000 1.090 320 Y HN 0.177 nan 8.280 nan 0.000 0.526 321 G N -1.646 107.217 108.800 0.105 0.000 2.781 321 G HA2 -0.044 3.917 3.960 0.001 0.000 0.208 321 G HA3 -0.044 3.917 3.960 0.001 0.000 0.208 321 G C 1.509 176.378 174.900 -0.052 0.000 1.099 321 G CA 0.460 45.581 45.100 0.035 0.000 0.776 321 G HN 0.194 nan 8.290 nan 0.000 0.532 322 V N 0.831 120.695 119.914 -0.084 0.000 2.392 322 V HA -0.226 3.894 4.120 0.001 0.000 0.249 322 V C 2.455 178.326 176.094 -0.371 0.000 1.059 322 V CA 2.563 64.744 62.300 -0.198 0.000 1.051 322 V CB -0.456 31.228 31.823 -0.232 0.000 0.658 322 V HN 0.530 nan 8.190 nan 0.000 0.455 323 H N -0.198 118.648 119.070 -0.373 0.000 2.395 323 H HA -0.041 4.516 4.556 0.001 0.000 0.299 323 H C 2.342 177.140 175.328 -0.884 0.000 1.070 323 H CA 1.767 57.400 56.048 -0.691 0.000 1.356 323 H CB 0.073 29.481 29.762 -0.590 0.000 1.401 323 H HN 0.529 nan 8.280 nan 0.000 0.524 324 E N 0.087 120.078 120.200 -0.349 0.000 2.077 324 E HA -0.149 4.201 4.350 0.001 0.000 0.193 324 E C 2.332 178.778 176.600 -0.257 0.000 0.989 324 E CA 0.803 57.047 56.400 -0.260 0.000 0.800 324 E CB -0.043 29.586 29.700 -0.119 0.000 0.746 324 E HN 0.503 nan 8.360 nan 0.000 0.452 325 A N 0.979 123.661 122.820 -0.230 0.000 1.930 325 A HA -0.127 4.193 4.320 0.001 0.000 0.217 325 A C 2.107 179.548 177.584 -0.238 0.000 1.175 325 A CA 0.825 52.757 52.037 -0.175 0.000 0.627 325 A CB -0.454 18.472 19.000 -0.123 0.000 0.815 325 A HN 0.152 nan 8.150 nan 0.000 0.443 326 I N -1.286 119.066 120.570 -0.364 0.000 2.454 326 I HA -0.204 3.966 4.170 0.001 0.000 0.254 326 I C 1.787 177.806 176.117 -0.163 0.000 1.156 326 I CA 1.032 62.124 61.300 -0.346 0.000 1.433 326 I CB -0.264 37.432 38.000 -0.507 0.000 1.082 326 I HN 0.259 nan 8.210 nan 0.000 0.432 327 F N 0.654 120.444 119.950 -0.267 0.000 2.416 327 F HA 0.108 4.635 4.527 0.000 0.000 0.296 327 F C 2.540 178.115 175.800 -0.376 0.000 1.099 327 F CA 0.402 58.196 58.000 -0.344 0.000 1.427 327 F CB -1.337 37.391 39.000 -0.453 0.000 1.079 327 F HN -0.037 nan 8.300 nan 0.000 0.536 328 A N 0.232 122.949 122.820 -0.172 0.000 1.873 328 A HA -0.177 4.143 4.320 0.001 0.000 0.215 328 A C 2.269 179.765 177.584 -0.148 0.000 1.186 328 A CA 1.599 53.472 52.037 -0.273 0.000 0.616 328 A CB -0.733 18.246 19.000 -0.034 0.000 0.823 328 A HN 0.279 nan 8.150 nan 0.000 0.442 329 M N -0.388 119.152 119.600 -0.100 0.000 2.159 329 M HA -0.078 4.402 4.480 0.001 0.000 0.263 329 M C 2.166 178.438 176.300 -0.047 0.000 1.063 329 M CA 0.974 56.217 55.300 -0.095 0.000 1.110 329 M CB -0.441 32.009 32.600 -0.250 0.000 1.374 329 M HN 0.460 nan 8.290 nan 0.000 0.411 330 L N 1.105 122.303 121.223 -0.043 0.000 2.089 330 L HA -0.231 4.110 4.340 0.001 0.000 0.213 330 L C 2.409 179.281 176.870 0.004 0.000 1.079 330 L CA 2.376 57.198 54.840 -0.030 0.000 0.758 330 L CB -1.023 41.013 42.059 -0.037 0.000 0.891 330 L HN 0.310 nan 8.230 nan 0.000 0.433 331 A N -0.916 121.940 122.820 0.061 0.000 1.978 331 A HA -0.180 4.141 4.320 0.001 0.000 0.220 331 A C 2.372 180.051 177.584 0.158 0.000 1.170 331 A CA 1.808 53.940 52.037 0.158 0.000 0.636 331 A CB -0.610 18.585 19.000 0.324 0.000 0.810 331 A HN 0.597 nan 8.150 nan 0.000 0.448 332 S N -0.215 115.562 115.700 0.128 0.000 2.399 332 S HA -0.115 4.355 4.470 0.001 0.000 0.231 332 S C 1.632 176.296 174.600 0.107 0.000 1.022 332 S CA 1.469 59.738 58.200 0.115 0.000 0.983 332 S CB -0.471 62.784 63.200 0.091 0.000 0.803 332 S HN 0.826 nan 8.310 nan 0.000 0.480 333 I N -1.540 119.086 120.570 0.094 0.000 3.883 333 I HA 0.329 4.499 4.170 0.001 0.000 0.326 333 I C 0.227 176.445 176.117 0.168 0.000 1.283 333 I CA -0.196 61.175 61.300 0.119 0.000 1.161 333 I CB 0.088 38.143 38.000 0.091 0.000 1.012 333 I HN -0.074 nan 8.210 nan 0.000 0.421 334 V N 1.863 121.873 119.914 0.160 0.000 2.837 334 V HA 0.384 4.504 4.120 0.001 0.000 0.310 334 V C -0.472 175.804 176.094 0.303 0.000 1.059 334 V CA -0.281 62.155 62.300 0.228 0.000 1.004 334 V CB 1.808 33.707 31.823 0.126 0.000 1.045 334 V HN 0.567 nan 8.190 nan 0.000 0.465 335 N N 1.004 119.954 118.700 0.418 0.000 2.571 335 N HA 0.326 5.066 4.740 0.001 0.000 0.273 335 N C 0.490 176.186 175.510 0.309 0.000 1.340 335 N CA -0.700 52.557 53.050 0.346 0.000 0.789 335 N CB 1.661 40.399 38.487 0.418 0.000 1.514 335 N HN 0.482 nan 8.380 nan 0.000 0.499 336 K N -0.490 120.025 120.400 0.191 0.000 2.209 336 K HA -0.030 4.290 4.320 0.001 0.000 0.204 336 K C -0.247 176.363 176.600 0.016 0.000 1.048 336 K CA 1.472 57.821 56.287 0.103 0.000 0.940 336 K CB 0.116 32.659 32.500 0.071 0.000 0.729 336 K HN 0.534 nan 8.250 nan 0.000 0.451 337 D N -1.076 119.383 120.400 0.098 0.000 2.417 337 D HA 0.139 4.779 4.640 0.001 0.000 0.207 337 D C 0.661 176.997 176.300 0.059 0.000 1.075 337 D CA 0.501 54.543 54.000 0.069 0.000 0.851 337 D CB 1.420 42.316 40.800 0.160 0.000 0.976 337 D HN 0.367 nan 8.370 nan 0.000 0.505 338 G N 0.594 109.476 108.800 0.138 0.000 2.364 338 G HA2 0.472 4.433 3.960 0.001 0.000 0.286 338 G HA3 0.472 4.433 3.960 0.001 0.000 0.286 338 G C -2.001 172.894 174.900 -0.008 0.000 1.241 338 G CA -0.584 44.429 45.100 -0.145 0.000 0.887 338 G HN 0.138 nan 8.290 nan 0.000 0.484 339 L N -2.184 118.753 121.223 -0.477 0.000 2.582 339 L HA 0.821 5.161 4.340 0.001 0.000 0.257 339 L C -0.963 175.876 176.870 -0.053 0.000 0.974 339 L CA -1.280 53.538 54.840 -0.038 0.000 0.851 339 L CB 1.589 43.707 42.059 0.097 0.000 1.424 339 L HN 0.566 nan 8.230 nan 0.000 0.412 340 L N 2.466 123.832 121.223 0.239 0.000 2.452 340 L HA 0.709 5.049 4.340 0.001 0.000 0.267 340 L C -0.029 176.957 176.870 0.193 0.000 1.188 340 L CA -0.548 54.454 54.840 0.271 0.000 0.821 340 L CB 1.451 43.656 42.059 0.243 0.000 1.102 340 L HN 0.648 nan 8.230 nan 0.000 0.470 341 V N -0.548 119.501 119.914 0.225 0.000 3.114 341 V HA 0.823 4.943 4.120 0.001 0.000 0.308 341 V C -0.072 176.167 176.094 0.242 0.000 1.168 341 V CA -0.902 61.569 62.300 0.286 0.000 1.015 341 V CB 1.400 33.492 31.823 0.448 0.000 1.050 341 V HN 1.042 nan 8.190 nan 0.000 0.433 342 A N 2.019 125.016 122.820 0.295 0.000 2.060 342 A HA -0.186 4.134 4.320 0.001 0.000 0.267 342 A C 0.856 178.457 177.584 0.027 0.000 1.378 342 A CA 1.235 53.323 52.037 0.085 0.000 0.733 342 A CB -2.383 16.409 19.000 -0.346 0.000 1.188 342 A HN 1.986 nan 8.150 nan 0.000 0.311 343 N N -1.376 117.360 118.700 0.059 0.000 2.661 343 N HA -0.253 4.487 4.740 0.001 0.000 0.249 343 N C 1.264 176.796 175.510 0.037 0.000 1.142 343 N CA 1.563 54.635 53.050 0.038 0.000 0.727 343 N CB -0.872 37.623 38.487 0.012 0.000 1.099 343 N HN 2.563 nan 8.380 nan 0.000 0.558 344 G N -1.133 107.706 108.800 0.065 0.000 2.176 344 G HA2 -0.374 3.587 3.960 0.001 0.000 0.253 344 G HA3 -0.374 3.587 3.960 0.001 0.000 0.253 344 G C 0.812 175.731 174.900 0.032 0.000 0.979 344 G CA 0.916 46.058 45.100 0.069 0.000 0.641 344 G HN 0.516 nan 8.290 nan 0.000 0.530 345 S N -0.151 115.554 115.700 0.009 0.000 2.399 345 S HA 0.319 4.789 4.470 0.001 0.000 0.231 345 S C 1.497 176.123 174.600 0.043 0.000 1.022 345 S CA 2.060 60.251 58.200 -0.015 0.000 0.983 345 S CB -0.237 62.955 63.200 -0.013 0.000 0.803 345 S HN 1.736 nan 8.310 nan 0.000 0.480 346 G N -0.626 108.233 108.800 0.099 0.000 2.568 346 G HA2 0.613 4.574 3.960 0.001 0.000 0.313 346 G HA3 0.613 4.574 3.960 0.001 0.000 0.313 346 G C -1.703 173.378 174.900 0.302 0.000 1.227 346 G CA -0.789 44.428 45.100 0.196 0.000 0.979 346 G HN 0.296 nan 8.290 nan 0.000 0.486 347 F N 1.199 121.240 119.950 0.153 0.000 2.730 347 F HA 0.477 5.005 4.527 0.000 0.000 0.335 347 F C -0.891 175.025 175.800 0.193 0.000 1.212 347 F CA -0.726 57.370 58.000 0.160 0.000 1.016 347 F CB 1.764 40.833 39.000 0.115 0.000 1.290 347 F HN 0.348 nan 8.300 nan 0.000 0.495 348 V N 4.739 124.502 119.914 -0.252 0.000 2.407 348 V HA 0.310 4.430 4.120 0.001 0.000 0.278 348 V C 0.436 176.371 176.094 -0.266 0.000 1.037 348 V CA -0.398 61.846 62.300 -0.094 0.000 0.900 348 V CB 1.454 33.347 31.823 0.117 0.000 0.983 348 V HN 0.817 nan 8.190 nan 0.000 0.459 349 T N 2.349 116.884 114.554 -0.032 0.000 2.926 349 T HA 0.152 4.502 4.350 0.001 0.000 0.307 349 T C 1.129 175.857 174.700 0.046 0.000 1.059 349 T CA -0.219 61.887 62.100 0.011 0.000 1.122 349 T CB 0.843 69.815 68.868 0.173 0.000 0.972 349 T HN 0.668 nan 8.240 nan 0.000 0.545 350 R N 1.149 121.591 120.500 -0.096 0.000 2.115 350 R HA -0.129 4.212 4.340 0.001 0.000 0.230 350 R C 2.396 178.645 176.300 -0.085 0.000 1.111 350 R CA 1.835 57.778 56.100 -0.262 0.000 0.976 350 R CB -0.258 29.641 30.300 -0.669 0.000 0.870 350 R HN 0.973 nan 8.270 nan 0.000 0.445 351 E N -0.350 119.850 120.200 -0.001 0.000 2.051 351 E HA -0.249 4.102 4.350 0.001 0.000 0.192 351 E C 1.832 178.503 176.600 0.118 0.000 0.991 351 E CA 1.173 57.604 56.400 0.052 0.000 0.799 351 E CB -0.746 29.004 29.700 0.085 0.000 0.748 351 E HN 0.316 nan 8.360 nan 0.000 0.449 352 F N 2.472 122.449 119.950 0.046 0.000 2.026 352 F HA -0.167 4.361 4.527 0.001 0.000 0.296 352 F C 2.133 177.967 175.800 0.057 0.000 1.133 352 F CA 1.621 59.660 58.000 0.064 0.000 1.188 352 F CB -0.551 38.498 39.000 0.080 0.000 0.968 352 F HN -0.059 nan 8.300 nan 0.000 0.476 353 L N 0.838 122.000 121.223 -0.101 0.000 2.051 353 L HA -0.291 4.049 4.340 0.001 0.000 0.214 353 L C 2.555 179.346 176.870 -0.132 0.000 1.076 353 L CA 2.116 56.858 54.840 -0.164 0.000 0.758 353 L CB -1.011 41.098 42.059 0.084 0.000 0.890 353 L HN 0.280 nan 8.230 nan 0.000 0.433 354 R N 0.152 120.617 120.500 -0.059 0.000 2.339 354 R HA -0.028 4.312 4.340 0.001 0.000 0.199 354 R C 1.558 177.825 176.300 -0.055 0.000 1.018 354 R CA 1.066 57.145 56.100 -0.035 0.000 1.036 354 R CB -0.435 29.856 30.300 -0.014 0.000 0.899 354 R HN 0.398 nan 8.270 nan 0.000 0.473 355 S N -0.317 115.315 115.700 -0.112 0.000 2.572 355 S HA 0.189 4.660 4.470 0.001 0.000 0.228 355 S C 0.364 174.889 174.600 -0.126 0.000 0.963 355 S CA -0.682 57.465 58.200 -0.088 0.000 0.939 355 S CB 0.056 63.229 63.200 -0.045 0.000 0.804 355 S HN 0.041 nan 8.310 nan 0.000 0.480 356 L N 2.272 123.405 121.223 -0.151 0.000 2.469 356 L HA 0.470 4.810 4.340 0.001 0.000 0.253 356 L C 0.985 177.849 176.870 -0.010 0.000 1.143 356 L CA -0.468 54.302 54.840 -0.116 0.000 0.804 356 L CB 0.131 42.116 42.059 -0.124 0.000 1.214 356 L HN 0.210 nan 8.230 nan 0.000 0.476 357 R N 0.555 121.085 120.500 0.050 0.000 2.585 357 R HA -0.082 4.258 4.340 0.001 0.000 0.275 357 R C 1.067 177.418 176.300 0.086 0.000 1.018 357 R CA -0.307 55.848 56.100 0.091 0.000 1.072 357 R CB 0.201 30.604 30.300 0.171 0.000 0.953 357 R HN 0.357 nan 8.270 nan 0.000 0.419 358 K N 4.411 124.819 120.400 0.014 0.000 2.148 358 K HA -0.200 4.121 4.320 0.001 0.000 0.213 358 K C -0.922 175.628 176.600 -0.083 0.000 1.050 358 K CA 2.152 58.421 56.287 -0.029 0.000 0.932 358 K CB -0.964 31.509 32.500 -0.044 0.000 0.717 358 K HN 0.477 nan 8.250 nan 0.000 0.462 359 P HA -0.152 nan 4.420 nan 0.000 0.210 359 P C 1.285 178.354 177.300 -0.385 0.000 1.191 359 P CA 1.602 64.469 63.100 -0.388 0.000 0.917 359 P CB -0.285 30.997 31.700 -0.698 0.000 0.778 360 F N 0.863 120.719 119.950 -0.157 0.000 2.161 360 F HA -0.137 4.390 4.527 0.001 0.000 0.300 360 F C 2.684 178.457 175.800 -0.045 0.000 1.089 360 F CA 1.491 59.421 58.000 -0.116 0.000 1.282 360 F CB -1.703 37.227 39.000 -0.117 0.000 1.010 360 F HN -0.072 nan 8.300 nan 0.000 0.485 361 S N 0.072 115.841 115.700 0.115 0.000 2.370 361 S HA -0.218 4.252 4.470 0.001 0.000 0.226 361 S C 1.443 176.067 174.600 0.041 0.000 1.033 361 S CA 1.697 59.930 58.200 0.056 0.000 1.011 361 S CB -0.630 62.580 63.200 0.018 0.000 0.852 361 S HN 0.602 nan 8.310 nan 0.000 0.457 362 D N 1.424 121.826 120.400 0.003 0.000 2.340 362 D HA 0.022 4.662 4.640 0.001 0.000 0.220 362 D C 1.513 177.815 176.300 0.003 0.000 1.039 362 D CA 0.108 54.108 54.000 -0.000 0.000 0.866 362 D CB -0.560 40.224 40.800 -0.027 0.000 0.913 362 D HN 0.639 nan 8.370 nan 0.000 0.523 363 I N -2.745 117.833 120.570 0.013 0.000 3.226 363 I HA 0.044 4.214 4.170 0.001 0.000 0.277 363 I C 1.302 177.471 176.117 0.088 0.000 1.243 363 I CA 0.129 61.453 61.300 0.041 0.000 1.459 363 I CB -0.035 37.988 38.000 0.039 0.000 1.093 363 I HN -0.150 nan 8.210 nan 0.000 0.453 364 I N 1.165 121.791 120.570 0.093 0.000 2.429 364 I HA -0.062 4.108 4.170 0.001 0.000 0.247 364 I C 2.614 178.800 176.117 0.114 0.000 1.099 364 I CA 0.940 62.296 61.300 0.093 0.000 1.422 364 I CB -1.132 36.954 38.000 0.144 0.000 1.112 364 I HN 0.250 nan 8.210 nan 0.000 0.430 365 E N 1.441 121.726 120.200 0.141 0.000 2.048 365 E HA -0.219 4.131 4.350 0.001 0.000 0.202 365 E C -0.224 176.467 176.600 0.151 0.000 1.021 365 E CA 2.064 58.571 56.400 0.179 0.000 0.825 365 E CB -1.580 28.181 29.700 0.101 0.000 0.756 365 E HN 0.262 nan 8.360 nan 0.000 0.454 366 P HA -0.186 nan 4.420 nan 0.000 0.217 366 P C 1.110 178.417 177.300 0.011 0.000 1.151 366 P CA 1.782 64.908 63.100 0.044 0.000 0.849 366 P CB -0.044 31.660 31.700 0.007 0.000 0.787 367 K N -1.489 118.842 120.400 -0.115 0.000 2.097 367 K HA -0.109 4.211 4.320 0.001 0.000 0.206 367 K C 2.020 178.549 176.600 -0.119 0.000 1.049 367 K CA 1.377 57.504 56.287 -0.266 0.000 0.933 367 K CB -1.284 30.942 32.500 -0.458 0.000 0.717 367 K HN 0.239 nan 8.250 nan 0.000 0.442 368 F N 2.017 121.982 119.950 0.024 0.000 2.084 368 F HA -0.087 4.440 4.527 0.000 0.000 0.296 368 F C 2.400 178.249 175.800 0.081 0.000 1.111 368 F CA 1.189 59.224 58.000 0.059 0.000 1.224 368 F CB -0.478 38.547 39.000 0.042 0.000 0.991 368 F HN 0.119 nan 8.300 nan 0.000 0.471 369 E N -0.750 119.611 120.200 0.269 0.000 2.147 369 E HA -0.293 4.058 4.350 0.001 0.000 0.199 369 E C 2.062 178.754 176.600 0.153 0.000 1.005 369 E CA 1.681 58.185 56.400 0.175 0.000 0.810 369 E CB -0.439 29.341 29.700 0.132 0.000 0.736 369 E HN 0.406 nan 8.360 nan 0.000 0.460 370 F N 1.014 120.993 119.950 0.048 0.000 2.128 370 F HA -0.049 4.478 4.527 0.000 0.000 0.295 370 F C 2.236 178.086 175.800 0.084 0.000 1.100 370 F CA 1.258 59.283 58.000 0.041 0.000 1.260 370 F CB -0.454 38.529 39.000 -0.028 0.000 1.009 370 F HN -0.063 nan 8.300 nan 0.000 0.476 371 A N 0.123 123.133 122.820 0.317 0.000 1.892 371 A HA -0.185 4.135 4.320 0.001 0.000 0.218 371 A C 2.297 179.989 177.584 0.181 0.000 1.188 371 A CA 2.325 54.519 52.037 0.261 0.000 0.631 371 A CB -1.482 17.613 19.000 0.158 0.000 0.822 371 A HN 0.297 nan 8.150 nan 0.000 0.447 372 V N 0.017 120.025 119.914 0.157 0.000 2.295 372 V HA -0.286 3.834 4.120 0.001 0.000 0.246 372 V C 2.434 178.545 176.094 0.028 0.000 1.049 372 V CA 2.437 64.804 62.300 0.111 0.000 1.024 372 V CB -0.696 31.198 31.823 0.118 0.000 0.648 372 V HN 0.564 nan 8.190 nan 0.000 0.447 373 K N -0.980 119.401 120.400 -0.030 0.000 2.148 373 K HA -0.117 4.203 4.320 0.001 0.000 0.204 373 K C 2.064 178.583 176.600 -0.135 0.000 1.050 373 K CA 1.374 57.603 56.287 -0.097 0.000 0.942 373 K CB -0.264 32.151 32.500 -0.141 0.000 0.724 373 K HN 0.405 nan 8.250 nan 0.000 0.446 374 F N 2.653 122.406 119.950 -0.328 0.000 2.146 374 F HA -0.118 4.409 4.527 0.000 0.000 0.298 374 F C 1.602 177.306 175.800 -0.160 0.000 1.096 374 F CA 1.271 59.089 58.000 -0.303 0.000 1.275 374 F CB -0.113 38.727 39.000 -0.268 0.000 1.008 374 F HN 0.003 nan 8.300 nan 0.000 0.480 375 N N 0.567 119.247 118.700 -0.033 0.000 2.520 375 N HA -0.076 4.664 4.740 0.001 0.000 0.185 375 N C 1.832 177.258 175.510 -0.140 0.000 1.068 375 N CA 0.943 53.944 53.050 -0.081 0.000 0.911 375 N CB -0.526 37.984 38.487 0.039 0.000 0.961 375 N HN 0.384 nan 8.380 nan 0.000 0.446 376 A N 0.219 122.951 122.820 -0.147 0.000 2.015 376 A HA -0.040 4.281 4.320 0.001 0.000 0.219 376 A C 1.874 179.341 177.584 -0.195 0.000 1.163 376 A CA 0.744 52.700 52.037 -0.135 0.000 0.646 376 A CB -0.320 18.615 19.000 -0.110 0.000 0.806 376 A HN 0.139 nan 8.150 nan 0.000 0.448 377 L N -0.465 120.573 121.223 -0.308 0.000 2.362 377 L HA -0.043 4.297 4.340 0.001 0.000 0.219 377 L C 0.458 177.119 176.870 -0.348 0.000 1.134 377 L CA 1.162 55.784 54.840 -0.364 0.000 0.807 377 L CB -0.952 40.788 42.059 -0.532 0.000 0.927 377 L HN 0.551 nan 8.230 nan 0.000 0.447 378 E N -0.539 119.499 120.200 -0.270 0.000 2.320 378 E HA -0.223 4.127 4.350 0.001 0.000 0.234 378 E C -0.329 176.187 176.600 -0.140 0.000 1.183 378 E CA -0.006 56.294 56.400 -0.165 0.000 0.713 378 E CB -2.005 27.630 29.700 -0.107 0.000 1.226 378 E HN 0.368 nan 8.360 nan 0.000 0.382 379 L N 1.255 122.362 121.223 -0.193 0.000 2.395 379 L HA 0.310 4.650 4.340 0.001 0.000 0.269 379 L C 0.999 177.881 176.870 0.021 0.000 1.133 379 L CA -0.429 54.361 54.840 -0.083 0.000 0.812 379 L CB 0.446 42.382 42.059 -0.204 0.000 1.125 379 L HN 0.185 nan 8.230 nan 0.000 0.452 380 D N -0.906 119.540 120.400 0.077 0.000 2.487 380 D HA 0.119 4.759 4.640 0.001 0.000 0.262 380 D C 0.278 176.566 176.300 -0.020 0.000 1.130 380 D CA -0.613 53.409 54.000 0.037 0.000 1.038 380 D CB 0.697 41.511 40.800 0.024 0.000 1.142 380 D HN 0.345 nan 8.370 nan 0.000 0.575 381 D N -0.674 119.718 120.400 -0.013 0.000 2.144 381 D HA -0.166 4.474 4.640 0.001 0.000 0.199 381 D C 1.992 178.059 176.300 -0.388 0.000 0.984 381 D CA 1.892 55.825 54.000 -0.112 0.000 0.834 381 D CB -0.209 40.685 40.800 0.158 0.000 0.955 381 D HN 0.507 nan 8.370 nan 0.000 0.465 382 S N 0.898 116.295 115.700 -0.506 0.000 2.399 382 S HA -0.156 4.314 4.470 0.001 0.000 0.231 382 S C 1.476 175.711 174.600 -0.608 0.000 1.022 382 S CA 1.001 58.628 58.200 -0.954 0.000 0.983 382 S CB -0.065 62.514 63.200 -1.036 0.000 0.803 382 S HN 0.082 nan 8.310 nan 0.000 0.480 383 D N 2.126 122.336 120.400 -0.316 0.000 2.103 383 D HA 0.042 4.682 4.640 0.001 0.000 0.199 383 D C 2.089 178.350 176.300 -0.064 0.000 0.978 383 D CA 1.042 54.953 54.000 -0.148 0.000 0.829 383 D CB -0.512 40.326 40.800 0.062 0.000 0.981 383 D HN 0.382 nan 8.370 nan 0.000 0.464 384 L N 1.092 122.265 121.223 -0.084 0.000 2.079 384 L HA -0.187 4.154 4.340 0.001 0.000 0.210 384 L C 2.617 179.512 176.870 0.042 0.000 1.081 384 L CA 1.131 55.993 54.840 0.037 0.000 0.752 384 L CB -0.511 41.567 42.059 0.032 0.000 0.896 384 L HN -0.027 nan 8.230 nan 0.000 0.433 385 A N 0.262 122.943 122.820 -0.232 0.000 1.883 385 A HA -0.184 4.136 4.320 0.001 0.000 0.217 385 A C 2.268 179.986 177.584 0.224 0.000 1.186 385 A CA 1.608 53.654 52.037 0.014 0.000 0.624 385 A CB -0.712 18.289 19.000 0.002 0.000 0.822 385 A HN 0.367 nan 8.150 nan 0.000 0.444 386 L N -2.375 118.910 121.223 0.102 0.000 2.056 386 L HA -0.129 4.211 4.340 0.001 0.000 0.207 386 L C 2.474 179.490 176.870 0.242 0.000 1.078 386 L CA 1.454 56.389 54.840 0.158 0.000 0.749 386 L CB -0.502 41.610 42.059 0.088 0.000 0.901 386 L HN 0.488 nan 8.230 nan 0.000 0.433 387 F N 0.608 120.625 119.950 0.112 0.000 2.102 387 F HA -0.245 4.283 4.527 0.001 0.000 0.298 387 F C 2.228 178.112 175.800 0.140 0.000 1.105 387 F CA 1.521 59.602 58.000 0.135 0.000 1.239 387 F CB -0.062 39.032 39.000 0.157 0.000 0.991 387 F HN -0.114 nan 8.300 nan 0.000 0.474 388 I N 0.513 121.238 120.570 0.258 0.000 2.315 388 I HA -0.195 3.975 4.170 0.001 0.000 0.248 388 I C 2.581 178.828 176.117 0.217 0.000 1.117 388 I CA 1.398 62.791 61.300 0.156 0.000 1.404 388 I CB -1.184 36.884 38.000 0.114 0.000 1.071 388 I HN 0.197 nan 8.210 nan 0.000 0.419 389 A N 0.088 123.116 122.820 0.346 0.000 1.972 389 A HA -0.098 4.222 4.320 0.001 0.000 0.219 389 A C 2.512 180.175 177.584 0.132 0.000 1.169 389 A CA 1.684 53.896 52.037 0.291 0.000 0.635 389 A CB -0.941 18.203 19.000 0.239 0.000 0.810 389 A HN 0.393 nan 8.150 nan 0.000 0.446 390 A N 0.462 123.322 122.820 0.068 0.000 1.873 390 A HA -0.052 4.268 4.320 0.001 0.000 0.215 390 A C 2.088 179.632 177.584 -0.068 0.000 1.186 390 A CA 1.658 53.692 52.037 -0.005 0.000 0.616 390 A CB -0.680 18.276 19.000 -0.074 0.000 0.823 390 A HN 1.114 nan 8.150 nan 0.000 0.442 391 I N -1.524 118.950 120.570 -0.160 0.000 2.493 391 I HA -0.113 4.057 4.170 0.001 0.000 0.254 391 I C 1.845 177.946 176.117 -0.027 0.000 1.160 391 I CA 1.334 62.551 61.300 -0.139 0.000 1.445 391 I CB -0.178 37.688 38.000 -0.223 0.000 1.086 391 I HN 0.317 nan 8.210 nan 0.000 0.433 392 I N 0.271 120.855 120.570 0.022 0.000 2.339 392 I HA -0.076 4.094 4.170 0.001 0.000 0.245 392 I C 1.115 177.300 176.117 0.112 0.000 1.096 392 I CA 0.808 62.145 61.300 0.060 0.000 1.408 392 I CB -0.162 37.860 38.000 0.037 0.000 1.092 392 I HN 0.097 nan 8.210 nan 0.000 0.423 393 L N 2.137 123.430 121.223 0.117 0.000 2.583 393 L HA 0.109 4.449 4.340 0.001 0.000 0.239 393 L C -0.036 176.893 176.870 0.099 0.000 1.347 393 L CA -0.397 54.535 54.840 0.154 0.000 1.246 393 L CB 0.021 42.183 42.059 0.171 0.000 1.496 393 L HN 0.346 nan 8.230 nan 0.000 0.413 394 C N 0.144 119.493 119.300 0.081 0.000 2.273 394 C HA 0.525 4.985 4.460 0.001 0.000 0.328 394 C C 1.852 176.868 174.990 0.043 0.000 1.275 394 C CA -0.595 58.452 59.018 0.048 0.000 1.704 394 C CB 0.436 28.194 27.740 0.029 0.000 2.326 394 C HN 0.821 nan 8.230 nan 0.000 0.517 395 G N 3.102 111.921 108.800 0.031 0.000 2.598 395 G HA2 -0.054 3.906 3.960 0.001 0.000 0.215 395 G HA3 -0.054 3.906 3.960 0.001 0.000 0.215 395 G C 0.825 175.726 174.900 0.002 0.000 1.131 395 G CA 0.495 45.607 45.100 0.021 0.000 0.785 395 G HN 0.899 nan 8.290 nan 0.000 0.539 396 D N 0.610 121.005 120.400 -0.008 0.000 2.319 396 D HA 0.039 4.679 4.640 0.001 0.000 0.230 396 D C 0.488 176.745 176.300 -0.072 0.000 1.094 396 D CA 0.013 53.994 54.000 -0.032 0.000 0.856 396 D CB 0.381 41.164 40.800 -0.027 0.000 0.915 396 D HN 0.070 nan 8.370 nan 0.000 0.517 397 R N 1.747 122.206 120.500 -0.067 0.000 2.442 397 R HA 0.219 4.559 4.340 0.001 0.000 0.291 397 R C -2.370 173.793 176.300 -0.228 0.000 1.069 397 R CA -2.040 53.966 56.100 -0.156 0.000 1.022 397 R CB -0.669 29.618 30.300 -0.022 0.000 0.976 397 R HN -0.064 nan 8.270 nan 0.000 0.443 398 P HA 0.016 nan 4.420 nan 0.000 0.260 398 P C 0.663 177.864 177.300 -0.165 0.000 1.185 398 P CA 0.929 63.817 63.100 -0.353 0.000 0.763 398 P CB 0.428 31.793 31.700 -0.558 0.000 0.776 399 G N 2.629 111.392 108.800 -0.062 0.000 2.175 399 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 399 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 399 G C 0.073 174.984 174.900 0.018 0.000 0.982 399 G CA -0.595 44.509 45.100 0.006 0.000 0.641 399 G HN 0.499 nan 8.290 nan 0.000 0.527 400 L N 0.678 121.903 121.223 0.002 0.000 2.513 400 L HA 0.290 4.630 4.340 0.001 0.000 0.272 400 L C 1.985 178.865 176.870 0.016 0.000 1.187 400 L CA 0.323 55.175 54.840 0.019 0.000 0.895 400 L CB 0.911 42.976 42.059 0.011 0.000 1.147 400 L HN 0.459 nan 8.230 nan 0.000 0.483 401 M N 3.877 123.494 119.600 0.027 0.000 2.155 401 M HA -0.092 4.389 4.480 0.001 0.000 0.258 401 M C 0.989 177.307 176.300 0.031 0.000 1.092 401 M CA 1.504 56.820 55.300 0.026 0.000 1.153 401 M CB 0.124 32.745 32.600 0.034 0.000 1.316 401 M HN 0.644 nan 8.290 nan 0.000 0.431 402 N N 1.158 119.883 118.700 0.042 0.000 3.322 402 N HA 0.098 4.838 4.740 0.001 0.000 0.290 402 N C 0.842 176.364 175.510 0.020 0.000 1.297 402 N CA -0.366 52.705 53.050 0.036 0.000 1.167 402 N CB 0.699 39.217 38.487 0.052 0.000 1.434 402 N HN 0.301 nan 8.380 nan 0.000 0.526 403 V N 2.640 122.563 119.914 0.016 0.000 2.407 403 V HA 0.006 4.127 4.120 0.001 0.000 0.248 403 V C -1.147 174.953 176.094 0.011 0.000 1.055 403 V CA 1.333 63.640 62.300 0.012 0.000 1.049 403 V CB -0.659 31.167 31.823 0.006 0.000 0.662 403 V HN 0.462 nan 8.190 nan 0.000 0.455 404 P HA -0.127 nan 4.420 nan 0.000 0.218 404 P C 1.669 178.973 177.300 0.007 0.000 1.149 404 P CA 1.449 64.554 63.100 0.008 0.000 0.817 404 P CB -0.125 31.579 31.700 0.007 0.000 0.785 405 R N -0.070 120.433 120.500 0.005 0.000 2.073 405 R HA -0.053 4.287 4.340 0.001 0.000 0.229 405 R C 1.863 178.166 176.300 0.005 0.000 1.120 405 R CA 1.593 57.692 56.100 -0.002 0.000 0.967 405 R CB -1.505 28.787 30.300 -0.014 0.000 0.862 405 R HN -0.023 nan 8.270 nan 0.000 0.436 406 V N 1.287 121.209 119.914 0.012 0.000 2.261 406 V HA -0.209 3.911 4.120 0.001 0.000 0.246 406 V C 2.072 178.187 176.094 0.036 0.000 1.047 406 V CA 2.219 64.537 62.300 0.030 0.000 1.015 406 V CB -0.569 31.274 31.823 0.034 0.000 0.642 406 V HN 0.408 nan 8.190 nan 0.000 0.446 407 E N 0.417 120.632 120.200 0.026 0.000 2.114 407 E HA -0.296 4.054 4.350 0.001 0.000 0.199 407 E C 2.279 178.895 176.600 0.027 0.000 1.008 407 E CA 1.550 57.965 56.400 0.026 0.000 0.810 407 E CB -0.358 29.352 29.700 0.018 0.000 0.739 407 E HN 0.626 nan 8.360 nan 0.000 0.456 408 A N 0.904 123.735 122.820 0.019 0.000 1.930 408 A HA -0.143 4.177 4.320 0.001 0.000 0.217 408 A C 2.151 179.743 177.584 0.013 0.000 1.175 408 A CA 1.008 53.051 52.037 0.010 0.000 0.627 408 A CB -0.446 18.553 19.000 -0.001 0.000 0.815 408 A HN 0.138 nan 8.150 nan 0.000 0.443 409 I N -0.586 120.004 120.570 0.033 0.000 2.315 409 I HA -0.275 3.896 4.170 0.001 0.000 0.248 409 I C 2.754 178.926 176.117 0.092 0.000 1.117 409 I CA 1.648 62.986 61.300 0.063 0.000 1.404 409 I CB -0.346 37.712 38.000 0.097 0.000 1.071 409 I HN 0.552 nan 8.210 nan 0.000 0.419 410 Q N 1.294 121.144 119.800 0.083 0.000 2.061 410 Q HA -0.312 4.029 4.340 0.001 0.000 0.204 410 Q C 1.803 177.854 176.000 0.086 0.000 0.984 410 Q CA 2.464 58.321 55.803 0.090 0.000 0.846 410 Q CB -0.137 28.640 28.738 0.065 0.000 0.902 410 Q HN 0.461 nan 8.270 nan 0.000 0.421 411 D N -0.828 119.607 120.400 0.058 0.000 2.116 411 D HA -0.169 4.472 4.640 0.001 0.000 0.193 411 D C 1.648 177.974 176.300 0.043 0.000 0.998 411 D CA 2.188 56.219 54.000 0.050 0.000 0.836 411 D CB -0.144 40.672 40.800 0.027 0.000 0.951 411 D HN 0.313 nan 8.370 nan 0.000 0.449 412 T N -0.144 114.409 114.554 -0.002 0.000 2.746 412 T HA -0.122 4.228 4.350 0.001 0.000 0.267 412 T C 2.031 176.738 174.700 0.012 0.000 1.039 412 T CA 1.193 63.238 62.100 -0.092 0.000 1.142 412 T CB -0.283 68.402 68.868 -0.305 0.000 0.866 412 T HN 0.210 nan 8.240 nan 0.000 0.444 413 I N 0.657 121.332 120.570 0.175 0.000 2.142 413 I HA -0.130 4.041 4.170 0.001 0.000 0.240 413 I C 2.281 178.568 176.117 0.284 0.000 1.078 413 I CA 1.273 62.792 61.300 0.365 0.000 1.343 413 I CB -0.456 37.737 38.000 0.321 0.000 1.046 413 I HN 0.164 nan 8.210 nan 0.000 0.405 414 L N 0.152 121.507 121.223 0.220 0.000 2.131 414 L HA -0.193 4.147 4.340 0.001 0.000 0.210 414 L C 2.760 179.773 176.870 0.239 0.000 1.092 414 L CA 1.190 56.197 54.840 0.279 0.000 0.759 414 L CB -0.477 41.737 42.059 0.259 0.000 0.903 414 L HN 0.197 nan 8.230 nan 0.000 0.435 415 R N -0.061 120.507 120.500 0.115 0.000 2.075 415 R HA -0.134 4.207 4.340 0.001 0.000 0.232 415 R C 2.354 178.683 176.300 0.047 0.000 1.126 415 R CA 1.346 57.425 56.100 -0.035 0.000 0.963 415 R CB -0.202 30.116 30.300 0.031 0.000 0.858 415 R HN 0.335 nan 8.270 nan 0.000 0.435 416 A N 1.297 124.264 122.820 0.245 0.000 1.930 416 A HA -0.115 4.205 4.320 0.001 0.000 0.217 416 A C 2.074 179.862 177.584 0.340 0.000 1.175 416 A CA 0.814 53.084 52.037 0.388 0.000 0.627 416 A CB -0.589 18.714 19.000 0.505 0.000 0.815 416 A HN 0.380 nan 8.150 nan 0.000 0.443 417 L N 0.080 121.484 121.223 0.301 0.000 1.989 417 L HA -0.204 4.136 4.340 0.001 0.000 0.211 417 L C 2.305 179.354 176.870 0.298 0.000 1.071 417 L CA 2.809 57.845 54.840 0.327 0.000 0.749 417 L CB -0.922 41.370 42.059 0.388 0.000 0.890 417 L HN 0.674 nan 8.230 nan 0.000 0.431 418 E N -0.878 119.368 120.200 0.078 0.000 2.110 418 E HA -0.249 4.101 4.350 0.001 0.000 0.193 418 E C 2.124 178.610 176.600 -0.190 0.000 0.988 418 E CA 1.219 57.410 56.400 -0.348 0.000 0.804 418 E CB -0.149 28.742 29.700 -1.348 0.000 0.745 418 E HN 0.474 nan 8.360 nan 0.000 0.458 419 F N 0.064 120.017 119.950 0.004 0.000 2.259 419 F HA -0.117 4.410 4.527 0.000 0.000 0.298 419 F C 2.454 178.294 175.800 0.066 0.000 1.088 419 F CA 1.169 59.181 58.000 0.020 0.000 1.358 419 F CB -0.655 38.363 39.000 0.030 0.000 1.040 419 F HN 0.238 nan 8.300 nan 0.000 0.505 420 H N 0.426 119.629 119.070 0.222 0.000 2.395 420 H HA -0.025 4.532 4.556 0.000 0.000 0.299 420 H C 2.027 177.419 175.328 0.106 0.000 1.070 420 H CA 1.301 57.433 56.048 0.140 0.000 1.356 420 H CB -0.157 29.679 29.762 0.123 0.000 1.401 420 H HN 0.227 nan 8.280 nan 0.000 0.524 421 L N 0.582 121.969 121.223 0.273 0.000 2.465 421 L HA -0.130 4.211 4.340 0.001 0.000 0.224 421 L C 2.597 179.546 176.870 0.130 0.000 1.145 421 L CA 0.361 55.356 54.840 0.258 0.000 0.834 421 L CB -0.164 42.076 42.059 0.301 0.000 0.944 421 L HN 0.230 nan 8.230 nan 0.000 0.451 422 Q N 0.550 120.401 119.800 0.084 0.000 2.020 422 Q HA -0.028 4.312 4.340 0.001 0.000 0.198 422 Q C 1.811 177.809 176.000 -0.004 0.000 0.974 422 Q CA 1.554 57.392 55.803 0.059 0.000 0.829 422 Q CB -0.156 28.649 28.738 0.112 0.000 0.894 422 Q HN 0.447 nan 8.270 nan 0.000 0.433 423 A N 0.617 123.398 122.820 -0.066 0.000 2.797 423 A HA 0.157 4.477 4.320 0.001 0.000 0.287 423 A C 0.813 178.251 177.584 -0.243 0.000 1.369 423 A CA 0.068 52.026 52.037 -0.131 0.000 0.968 423 A CB -0.683 18.244 19.000 -0.121 0.000 1.069 423 A HN 0.477 nan 8.150 nan 0.000 0.571 424 N N -1.738 116.805 118.700 -0.262 0.000 2.072 424 N HA 0.006 4.746 4.740 0.001 0.000 0.246 424 N C -0.369 174.838 175.510 -0.505 0.000 1.215 424 N CA -0.141 52.657 53.050 -0.420 0.000 0.799 424 N CB 0.505 38.656 38.487 -0.560 0.000 1.407 424 N HN 0.430 nan 8.380 nan 0.000 0.489 425 H N 0.425 119.470 119.070 -0.042 0.000 2.551 425 H HA 0.297 4.854 4.556 0.000 0.000 0.238 425 H C -1.991 173.323 175.328 -0.024 0.000 1.345 425 H CA -1.193 54.839 56.048 -0.027 0.000 1.105 425 H CB 1.299 31.053 29.762 -0.013 0.000 1.805 425 H HN 0.304 nan 8.280 nan 0.000 0.553 426 P HA -0.181 nan 4.420 nan 0.000 0.209 426 P C 0.256 177.569 177.300 0.022 0.000 1.167 426 P CA 1.357 64.469 63.100 0.020 0.000 0.941 426 P CB 0.256 31.953 31.700 -0.006 0.000 0.787 427 D N 0.516 120.924 120.400 0.013 0.000 2.367 427 D HA 0.362 5.002 4.640 0.001 0.000 0.255 427 D C 0.064 176.361 176.300 -0.005 0.000 1.300 427 D CA 0.623 54.621 54.000 -0.003 0.000 0.959 427 D CB -0.171 40.624 40.800 -0.008 0.000 1.064 427 D HN 0.116 nan 8.370 nan 0.000 0.509 428 A N 2.426 125.231 122.820 -0.026 0.000 2.594 428 A HA 0.369 4.690 4.320 0.001 0.000 0.296 428 A C -0.039 177.476 177.584 -0.115 0.000 1.056 428 A CA -0.963 51.039 52.037 -0.057 0.000 0.693 428 A CB 1.179 20.166 19.000 -0.023 0.000 1.278 428 A HN 0.228 nan 8.150 nan 0.000 0.408 429 Q N 0.478 120.169 119.800 -0.181 0.000 2.785 429 Q HA 0.150 4.491 4.340 0.001 0.000 0.311 429 Q C -0.655 175.169 176.000 -0.293 0.000 1.199 429 Q CA 0.978 56.568 55.803 -0.355 0.000 1.204 429 Q CB -0.581 27.958 28.738 -0.332 0.000 2.328 429 Q HN 0.651 nan 8.270 nan 0.000 0.624 430 Y N 0.569 120.875 120.300 0.010 0.000 2.724 430 Y HA 0.185 4.735 4.550 0.001 0.000 0.354 430 Y C 1.017 176.936 175.900 0.032 0.000 1.270 430 Y CA -0.479 57.642 58.100 0.035 0.000 1.902 430 Y CB -1.040 37.439 38.460 0.032 0.000 1.981 430 Y HN 0.441 nan 8.280 nan 0.000 0.428 431 L N 0.133 121.423 121.223 0.111 0.000 1.961 431 L HA -0.244 4.096 4.340 0.001 0.000 0.210 431 L C 2.279 179.226 176.870 0.129 0.000 1.072 431 L CA 1.407 56.282 54.840 0.057 0.000 0.749 431 L CB -0.301 41.760 42.059 0.003 0.000 0.889 431 L HN 0.470 nan 8.230 nan 0.000 0.432 432 F N 1.809 121.797 119.950 0.062 0.000 2.024 432 F HA -0.218 4.309 4.527 0.000 0.000 0.296 432 F C -0.549 175.305 175.800 0.090 0.000 1.137 432 F CA 2.468 60.515 58.000 0.078 0.000 1.200 432 F CB -1.769 37.266 39.000 0.057 0.000 0.954 432 F HN 0.141 nan 8.300 nan 0.000 0.497 433 P HA -0.200 nan 4.420 nan 0.000 0.220 433 P C 1.256 178.532 177.300 -0.040 0.000 1.148 433 P CA 1.818 64.880 63.100 -0.064 0.000 0.803 433 P CB -0.241 31.500 31.700 0.068 0.000 0.782 434 K N 0.064 120.479 120.400 0.026 0.000 2.147 434 K HA -0.033 4.287 4.320 0.001 0.000 0.205 434 K C 2.216 178.827 176.600 0.019 0.000 1.049 434 K CA 0.815 57.118 56.287 0.027 0.000 0.936 434 K CB -0.585 31.931 32.500 0.028 0.000 0.722 434 K HN 0.089 nan 8.250 nan 0.000 0.446 435 L N 0.390 121.612 121.223 -0.001 0.000 2.240 435 L HA -0.057 4.283 4.340 0.001 0.000 0.211 435 L C 1.930 178.902 176.870 0.169 0.000 1.106 435 L CA 0.482 55.391 54.840 0.116 0.000 0.793 435 L CB -0.117 42.018 42.059 0.128 0.000 0.927 435 L HN 0.230 nan 8.230 nan 0.000 0.446 436 L N -0.659 120.536 121.223 -0.047 0.000 2.156 436 L HA -0.193 4.147 4.340 0.001 0.000 0.208 436 L C 2.519 179.409 176.870 0.033 0.000 1.095 436 L CA 0.820 55.621 54.840 -0.064 0.000 0.770 436 L CB -0.294 41.653 42.059 -0.186 0.000 0.914 436 L HN 0.285 nan 8.230 nan 0.000 0.439 437 Q N 0.445 120.276 119.800 0.051 0.000 2.245 437 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 437 Q C 1.990 178.080 176.000 0.151 0.000 0.955 437 Q CA 1.365 57.215 55.803 0.078 0.000 0.870 437 Q CB 0.126 28.898 28.738 0.057 0.000 0.945 437 Q HN 0.038 nan 8.270 nan 0.000 0.461 438 K N -0.344 120.189 120.400 0.222 0.000 2.097 438 K HA 0.012 4.333 4.320 0.001 0.000 0.205 438 K C 1.831 178.673 176.600 0.403 0.000 1.050 438 K CA 1.478 57.989 56.287 0.372 0.000 0.938 438 K CB -0.127 32.683 32.500 0.516 0.000 0.718 438 K HN 0.308 nan 8.250 nan 0.000 0.442 439 M N -0.674 119.111 119.600 0.308 0.000 2.117 439 M HA -0.163 4.317 4.480 0.001 0.000 0.262 439 M C 2.157 178.525 176.300 0.114 0.000 1.065 439 M CA 1.790 57.182 55.300 0.155 0.000 1.114 439 M CB -0.353 32.257 32.600 0.017 0.000 1.361 439 M HN 0.195 nan 8.290 nan 0.000 0.408 440 A N 0.683 123.569 122.820 0.109 0.000 1.883 440 A HA -0.206 4.114 4.320 0.001 0.000 0.217 440 A C 1.703 179.359 177.584 0.120 0.000 1.186 440 A CA 2.108 54.197 52.037 0.088 0.000 0.624 440 A CB -0.865 18.178 19.000 0.072 0.000 0.822 440 A HN 0.434 nan 8.150 nan 0.000 0.444 441 D N 0.110 120.618 120.400 0.179 0.000 2.149 441 D HA -0.144 4.496 4.640 0.001 0.000 0.198 441 D C 1.894 178.320 176.300 0.210 0.000 0.990 441 D CA 1.085 55.225 54.000 0.233 0.000 0.839 441 D CB -0.399 40.615 40.800 0.357 0.000 0.948 441 D HN 0.478 nan 8.370 nan 0.000 0.460 442 L N 0.126 121.455 121.223 0.176 0.000 2.093 442 L HA -0.093 4.247 4.340 0.001 0.000 0.208 442 L C 2.620 179.513 176.870 0.039 0.000 1.085 442 L CA 0.770 55.617 54.840 0.011 0.000 0.755 442 L CB -0.209 41.847 42.059 -0.004 0.000 0.904 442 L HN -0.066 nan 8.230 nan 0.000 0.435 443 R N -0.311 120.225 120.500 0.060 0.000 2.120 443 R HA -0.219 4.122 4.340 0.001 0.000 0.234 443 R C 2.299 178.643 176.300 0.074 0.000 1.123 443 R CA 1.286 57.421 56.100 0.058 0.000 0.975 443 R CB 0.036 30.364 30.300 0.047 0.000 0.866 443 R HN 0.201 nan 8.270 nan 0.000 0.446 444 Q N 0.273 120.122 119.800 0.082 0.000 2.163 444 Q HA -0.013 4.328 4.340 0.001 0.000 0.198 444 Q C 1.891 177.946 176.000 0.092 0.000 0.954 444 Q CA 1.118 56.970 55.803 0.082 0.000 0.851 444 Q CB -0.153 28.635 28.738 0.084 0.000 0.928 444 Q HN 0.393 nan 8.270 nan 0.000 0.459 445 L N -0.463 120.815 121.223 0.092 0.000 2.083 445 L HA -0.141 4.199 4.340 0.001 0.000 0.209 445 L C 1.805 178.782 176.870 0.177 0.000 1.083 445 L CA 1.059 55.949 54.840 0.083 0.000 0.752 445 L CB -0.142 41.906 42.059 -0.018 0.000 0.899 445 L HN 0.150 nan 8.230 nan 0.000 0.433 446 V N -0.937 119.101 119.914 0.207 0.000 2.667 446 V HA -0.222 3.899 4.120 0.001 0.000 0.252 446 V C 2.469 178.685 176.094 0.204 0.000 1.065 446 V CA 1.889 64.346 62.300 0.261 0.000 1.083 446 V CB -0.200 31.707 31.823 0.141 0.000 0.692 446 V HN 0.466 nan 8.190 nan 0.000 0.468 447 T N 0.888 115.526 114.554 0.139 0.000 2.737 447 T HA -0.169 4.181 4.350 0.001 0.000 0.265 447 T C 1.777 176.525 174.700 0.080 0.000 1.038 447 T CA 1.831 63.992 62.100 0.102 0.000 1.144 447 T CB -0.143 68.771 68.868 0.076 0.000 0.866 447 T HN 0.837 nan 8.240 nan 0.000 0.434 448 E N 0.278 120.529 120.200 0.084 0.000 2.274 448 E HA -0.127 4.224 4.350 0.001 0.000 0.194 448 E C 1.783 178.409 176.600 0.043 0.000 0.996 448 E CA 1.231 57.659 56.400 0.047 0.000 0.840 448 E CB -0.463 29.263 29.700 0.043 0.000 0.772 448 E HN 0.617 nan 8.360 nan 0.000 0.491 449 H N 0.589 119.676 119.070 0.029 0.000 2.363 449 H HA 0.202 4.758 4.556 0.000 0.000 0.301 449 H C 1.998 177.297 175.328 -0.048 0.000 1.074 449 H CA 1.793 57.862 56.048 0.036 0.000 1.354 449 H CB -0.168 29.712 29.762 0.196 0.000 1.397 449 H HN 0.254 nan 8.280 nan 0.000 0.516 450 A N 0.269 123.076 122.820 -0.021 0.000 1.969 450 A HA -0.164 4.156 4.320 0.001 0.000 0.218 450 A C 2.210 179.651 177.584 -0.238 0.000 1.169 450 A CA 1.540 53.464 52.037 -0.189 0.000 0.635 450 A CB -0.364 18.647 19.000 0.017 0.000 0.810 450 A HN 0.637 nan 8.150 nan 0.000 0.445 451 Q N -0.963 118.755 119.800 -0.137 0.000 2.123 451 Q HA -0.019 4.321 4.340 0.001 0.000 0.199 451 Q C 2.121 178.015 176.000 -0.177 0.000 0.966 451 Q CA 1.445 57.174 55.803 -0.124 0.000 0.845 451 Q CB -0.235 28.462 28.738 -0.069 0.000 0.907 451 Q HN 0.699 nan 8.270 nan 0.000 0.439 452 M N -0.471 119.000 119.600 -0.216 0.000 2.200 452 M HA -0.085 4.395 4.480 0.001 0.000 0.265 452 M C 2.006 178.114 176.300 -0.321 0.000 1.066 452 M CA 0.899 56.049 55.300 -0.251 0.000 1.127 452 M CB -0.054 32.397 32.600 -0.248 0.000 1.379 452 M HN 0.238 nan 8.290 nan 0.000 0.420 453 M N -0.089 119.259 119.600 -0.420 0.000 2.229 453 M HA -0.163 4.317 4.480 0.001 0.000 0.264 453 M C 2.094 178.203 176.300 -0.319 0.000 1.063 453 M CA 1.651 56.701 55.300 -0.416 0.000 1.114 453 M CB -1.011 31.151 32.600 -0.730 0.000 1.387 453 M HN 0.228 nan 8.290 nan 0.000 0.420 454 Q N 0.417 120.042 119.800 -0.292 0.000 2.050 454 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 454 Q C 2.082 177.987 176.000 -0.158 0.000 0.980 454 Q CA 1.733 57.421 55.803 -0.191 0.000 0.840 454 Q CB -0.076 28.574 28.738 -0.147 0.000 0.898 454 Q HN 0.196 nan 8.270 nan 0.000 0.424 455 R N 0.190 120.585 120.500 -0.175 0.000 2.083 455 R HA -0.118 4.222 4.340 0.001 0.000 0.237 455 R C 2.349 178.533 176.300 -0.194 0.000 1.137 455 R CA 1.493 57.493 56.100 -0.168 0.000 0.951 455 R CB -1.263 28.930 30.300 -0.179 0.000 0.851 455 R HN 0.491 nan 8.270 nan 0.000 0.434 456 I N 1.021 121.437 120.570 -0.256 0.000 2.454 456 I HA -0.245 3.925 4.170 0.001 0.000 0.254 456 I C 2.247 178.267 176.117 -0.162 0.000 1.156 456 I CA 1.349 62.469 61.300 -0.299 0.000 1.433 456 I CB -0.056 37.672 38.000 -0.453 0.000 1.082 456 I HN 0.112 nan 8.210 nan 0.000 0.432 457 K N 0.941 121.275 120.400 -0.110 0.000 2.217 457 K HA -0.223 4.098 4.320 0.001 0.000 0.202 457 K C 2.086 178.662 176.600 -0.038 0.000 1.051 457 K CA 1.179 57.441 56.287 -0.041 0.000 0.952 457 K CB 0.108 32.592 32.500 -0.027 0.000 0.736 457 K HN 0.114 nan 8.250 nan 0.000 0.453 458 K N -0.364 119.997 120.400 -0.064 0.000 2.242 458 K HA 0.010 4.331 4.320 0.001 0.000 0.200 458 K C 1.772 178.338 176.600 -0.056 0.000 1.050 458 K CA 1.285 57.542 56.287 -0.051 0.000 0.981 458 K CB -0.031 32.435 32.500 -0.056 0.000 0.795 458 K HN 0.006 nan 8.250 nan 0.000 0.477 459 T N -1.037 113.466 114.554 -0.084 0.000 3.033 459 T HA 0.118 4.469 4.350 0.001 0.000 0.248 459 T C -0.029 174.624 174.700 -0.078 0.000 1.040 459 T CA 0.288 62.335 62.100 -0.089 0.000 1.133 459 T CB -0.026 68.766 68.868 -0.126 0.000 0.895 459 T HN 0.078 nan 8.240 nan 0.000 0.465 460 E N 1.542 121.686 120.200 -0.094 0.000 2.464 460 E HA 0.281 4.631 4.350 0.001 0.000 0.260 460 E C 1.109 177.721 176.600 0.019 0.000 1.318 460 E CA -0.097 56.276 56.400 -0.045 0.000 1.571 460 E CB 0.041 29.683 29.700 -0.096 0.000 1.525 460 E HN 0.280 nan 8.360 nan 0.000 0.449 461 T N -0.199 114.365 114.554 0.017 0.000 2.849 461 T HA -0.234 4.116 4.350 0.001 0.000 0.270 461 T C 1.594 176.343 174.700 0.081 0.000 1.066 461 T CA 1.781 63.907 62.100 0.043 0.000 1.130 461 T CB 0.056 68.940 68.868 0.027 0.000 0.864 461 T HN 0.466 nan 8.240 nan 0.000 0.481 462 E N 0.396 120.644 120.200 0.081 0.000 2.204 462 E HA -0.066 4.284 4.350 0.001 0.000 0.194 462 E C 0.758 177.470 176.600 0.186 0.000 0.989 462 E CA 0.983 57.452 56.400 0.114 0.000 0.824 462 E CB -0.017 29.722 29.700 0.064 0.000 0.756 462 E HN 0.602 nan 8.360 nan 0.000 0.477 463 T N -0.111 114.565 114.554 0.203 0.000 2.845 463 T HA 0.306 4.656 4.350 0.001 0.000 0.288 463 T C -0.043 174.868 174.700 0.352 0.000 0.980 463 T CA -0.497 61.801 62.100 0.330 0.000 1.071 463 T CB 1.624 70.705 68.868 0.355 0.000 0.941 463 T HN 0.097 nan 8.240 nan 0.000 0.487 464 S N 3.950 119.900 115.700 0.416 0.000 2.578 464 S HA 0.679 5.149 4.470 0.001 0.000 0.283 464 S C -0.542 174.190 174.600 0.218 0.000 1.195 464 S CA -1.034 57.305 58.200 0.233 0.000 1.050 464 S CB 1.166 64.430 63.200 0.107 0.000 1.012 464 S HN 0.833 nan 8.310 nan 0.000 0.511 465 L N 2.416 123.741 121.223 0.171 0.000 2.334 465 L HA 0.446 4.786 4.340 0.001 0.000 0.276 465 L C -0.102 176.830 176.870 0.104 0.000 1.014 465 L CA -0.505 54.444 54.840 0.183 0.000 0.815 465 L CB 1.313 43.512 42.059 0.232 0.000 1.268 465 L HN 0.959 nan 8.230 nan 0.000 0.428 466 H N 6.137 125.206 119.070 -0.002 0.000 2.964 466 H HA 0.134 4.690 4.556 0.000 0.000 0.328 466 H C -1.860 173.468 175.328 -0.000 0.000 1.030 466 H CA -1.197 54.832 56.048 -0.033 0.000 1.445 466 H CB 1.321 31.047 29.762 -0.060 0.000 1.449 466 H HN 0.523 nan 8.280 nan 0.000 0.581 467 P HA -0.219 nan 4.420 nan 0.000 0.217 467 P C 1.686 179.105 177.300 0.199 0.000 1.148 467 P CA 0.810 63.957 63.100 0.078 0.000 0.828 467 P CB 0.343 32.011 31.700 -0.054 0.000 0.783 468 L N -1.030 120.453 121.223 0.434 0.000 2.109 468 L HA -0.046 4.294 4.340 0.001 0.000 0.207 468 L C 2.265 179.141 176.870 0.010 0.000 1.086 468 L CA 1.631 56.547 54.840 0.127 0.000 0.760 468 L CB -1.586 40.455 42.059 -0.031 0.000 0.910 468 L HN -0.189 nan 8.230 nan 0.000 0.437 469 L N -0.549 120.699 121.223 0.041 0.000 2.156 469 L HA -0.073 4.267 4.340 0.001 0.000 0.208 469 L C 2.546 179.439 176.870 0.039 0.000 1.095 469 L CA 1.301 56.132 54.840 -0.014 0.000 0.770 469 L CB -1.119 41.002 42.059 0.102 0.000 0.914 469 L HN 0.365 nan 8.230 nan 0.000 0.439 470 Q N -0.424 119.458 119.800 0.137 0.000 2.167 470 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 470 Q C 2.004 178.050 176.000 0.078 0.000 0.970 470 Q CA 0.858 56.760 55.803 0.166 0.000 0.855 470 Q CB 0.112 28.930 28.738 0.133 0.000 0.911 470 Q HN 0.495 nan 8.270 nan 0.000 0.438 471 E N 0.411 120.620 120.200 0.014 0.000 2.106 471 E HA -0.096 4.255 4.350 0.001 0.000 0.192 471 E C 2.090 178.627 176.600 -0.105 0.000 0.984 471 E CA 0.615 56.999 56.400 -0.027 0.000 0.806 471 E CB -0.131 29.552 29.700 -0.028 0.000 0.750 471 E HN 0.414 nan 8.360 nan 0.000 0.458 472 I N 0.028 120.472 120.570 -0.211 0.000 2.394 472 I HA -0.241 3.930 4.170 0.001 0.000 0.251 472 I C 1.589 177.480 176.117 -0.376 0.000 1.136 472 I CA 0.989 62.066 61.300 -0.372 0.000 1.425 472 I CB -0.151 37.558 38.000 -0.485 0.000 1.079 472 I HN 0.063 nan 8.210 nan 0.000 0.425 473 Y N 0.344 120.614 120.300 -0.050 0.000 2.478 473 Y HA 0.062 4.612 4.550 0.000 0.000 0.261 473 Y C 2.233 178.123 175.900 -0.015 0.000 1.127 473 Y CA -0.194 57.883 58.100 -0.040 0.000 1.288 473 Y CB -0.499 37.950 38.460 -0.018 0.000 1.084 473 Y HN 0.021 nan 8.280 nan 0.000 0.530 474 K N 0.840 121.300 120.400 0.100 0.000 2.000 474 K HA -0.289 4.031 4.320 0.001 0.000 0.218 474 K C 1.045 177.691 176.600 0.077 0.000 1.053 474 K CA 2.486 58.818 56.287 0.074 0.000 0.946 474 K CB -0.315 32.208 32.500 0.039 0.000 0.723 474 K HN 0.253 nan 8.250 nan 0.000 0.446 475 D N -0.621 119.823 120.400 0.072 0.000 2.340 475 D HA 0.117 4.757 4.640 0.001 0.000 0.217 475 D C 0.277 176.682 176.300 0.174 0.000 1.081 475 D CA -0.089 53.980 54.000 0.114 0.000 0.842 475 D CB 0.340 41.221 40.800 0.136 0.000 0.934 475 D HN 0.162 nan 8.370 nan 0.000 0.511 476 M N -0.526 119.164 119.600 0.151 0.000 2.811 476 M HA 0.564 5.044 4.480 0.001 0.000 0.303 476 M C -1.124 175.286 176.300 0.182 0.000 1.227 476 M CA -0.529 54.897 55.300 0.210 0.000 0.874 476 M CB 1.444 34.124 32.600 0.133 0.000 1.681 476 M HN -0.000 nan 8.290 nan 0.000 0.500 477 Y N 0.000 120.402 120.300 0.171 0.000 2.660 477 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 477 Y CA 0.000 nan 58.100 nan 0.000 1.940 477 Y CB 0.000 nan 38.460 nan 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758