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 2npa_1_C DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGAASNNPP FVIHDMETLC DATA SEQUENCE MAEKTLVAKL VXXXIQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDMY 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.582 176.600 -0.029 0.000 1.382 199 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 199 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 200 T N 1.706 116.246 114.554 -0.024 0.000 2.652 200 T HA 0.305 4.654 4.350 -0.002 0.000 0.345 200 T C 1.328 176.024 174.700 -0.006 0.000 1.051 200 T CA 0.845 62.940 62.100 -0.009 0.000 1.021 200 T CB 0.572 69.442 68.868 0.003 0.000 1.141 200 T HN 0.584 nan 8.240 nan 0.000 0.518 201 A N 0.715 123.536 122.820 0.001 0.000 1.874 201 A HA -0.014 4.305 4.320 -0.002 0.000 0.214 201 A C 1.992 179.580 177.584 0.008 0.000 1.189 201 A CA 1.741 53.781 52.037 0.005 0.000 0.615 201 A CB -0.728 18.276 19.000 0.007 0.000 0.830 201 A HN 0.937 nan 8.150 nan 0.000 0.443 202 D N 0.549 120.954 120.400 0.008 0.000 2.178 202 D HA -0.123 4.516 4.640 -0.002 0.000 0.202 202 D C 1.795 178.099 176.300 0.007 0.000 0.974 202 D CA 0.970 54.977 54.000 0.011 0.000 0.841 202 D CB -0.649 40.160 40.800 0.014 0.000 0.953 202 D HN 0.469 nan 8.370 nan 0.000 0.478 203 L N -0.197 121.022 121.223 -0.007 0.000 2.141 203 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 203 L C 2.813 179.678 176.870 -0.009 0.000 1.094 203 L CA 0.898 55.721 54.840 -0.029 0.000 0.763 203 L CB -0.380 41.628 42.059 -0.084 0.000 0.908 203 L HN -0.020 nan 8.230 nan 0.000 0.437 204 K N -0.482 119.921 120.400 0.004 0.000 2.103 204 K HA -0.154 4.165 4.320 -0.002 0.000 0.204 204 K C 2.457 179.081 176.600 0.039 0.000 1.052 204 K CA 1.311 57.615 56.287 0.029 0.000 0.945 204 K CB 0.033 32.547 32.500 0.024 0.000 0.722 204 K HN 0.092 nan 8.250 nan 0.000 0.443 205 S N 0.893 116.610 115.700 0.029 0.000 2.348 205 S HA -0.151 4.318 4.470 -0.002 0.000 0.221 205 S C 1.936 176.557 174.600 0.036 0.000 1.033 205 S CA 1.158 59.378 58.200 0.033 0.000 1.010 205 S CB -0.324 62.891 63.200 0.024 0.000 0.891 205 S HN 0.319 nan 8.310 nan 0.000 0.442 206 L N 2.027 123.265 121.223 0.025 0.000 2.043 206 L HA -0.006 4.333 4.340 -0.002 0.000 0.212 206 L C 2.494 179.380 176.870 0.028 0.000 1.075 206 L CA 2.308 57.161 54.840 0.023 0.000 0.752 206 L CB -1.252 40.815 42.059 0.014 0.000 0.891 206 L HN 0.364 nan 8.230 nan 0.000 0.432 207 A N -0.938 121.893 122.820 0.019 0.000 1.902 207 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 207 A C 2.377 179.994 177.584 0.054 0.000 1.181 207 A CA 1.920 53.952 52.037 -0.008 0.000 0.623 207 A CB -0.516 18.453 19.000 -0.051 0.000 0.818 207 A HN 0.510 nan 8.150 nan 0.000 0.443 208 K N -1.078 119.378 120.400 0.093 0.000 2.217 208 K HA -0.056 4.263 4.320 -0.002 0.000 0.202 208 K C 2.213 178.900 176.600 0.144 0.000 1.051 208 K CA 1.114 57.497 56.287 0.160 0.000 0.952 208 K CB -0.049 32.530 32.500 0.132 0.000 0.736 208 K HN 0.262 nan 8.250 nan 0.000 0.453 209 R N 0.514 121.071 120.500 0.095 0.000 2.119 209 R HA 0.075 4.414 4.340 -0.002 0.000 0.222 209 R C 1.981 178.344 176.300 0.105 0.000 1.088 209 R CA 0.758 56.903 56.100 0.074 0.000 0.984 209 R CB -0.080 30.244 30.300 0.040 0.000 0.884 209 R HN 0.140 nan 8.270 nan 0.000 0.447 210 I N -0.702 119.943 120.570 0.126 0.000 2.252 210 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 210 I C 1.853 178.204 176.117 0.390 0.000 1.102 210 I CA 1.017 62.431 61.300 0.190 0.000 1.385 210 I CB -0.202 37.888 38.000 0.150 0.000 1.064 210 I HN 0.182 nan 8.210 nan 0.000 0.414 211 Y N 1.790 122.168 120.300 0.131 0.000 2.274 211 Y HA -0.269 4.280 4.550 -0.002 0.000 0.290 211 Y C 2.425 178.442 175.900 0.194 0.000 1.145 211 Y CA 1.766 59.931 58.100 0.107 0.000 1.203 211 Y CB -0.459 38.005 38.460 0.006 0.000 0.984 211 Y HN 0.264 nan 8.280 nan 0.000 0.533 212 E N -0.251 120.015 120.200 0.110 0.000 2.072 212 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 212 E C 2.300 178.963 176.600 0.104 0.000 0.985 212 E CA 1.035 57.433 56.400 -0.003 0.000 0.801 212 E CB -0.264 29.437 29.700 0.002 0.000 0.750 212 E HN 0.446 nan 8.360 nan 0.000 0.452 213 A N 0.418 123.356 122.820 0.195 0.000 1.940 213 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 213 A C 2.051 179.854 177.584 0.366 0.000 1.176 213 A CA 1.579 53.755 52.037 0.231 0.000 0.631 213 A CB -0.912 18.206 19.000 0.197 0.000 0.814 213 A HN 0.618 nan 8.150 nan 0.000 0.446 214 Y N 0.334 120.856 120.300 0.371 0.000 2.163 214 Y HA -0.072 4.477 4.550 -0.001 0.000 0.288 214 Y C 1.849 177.854 175.900 0.175 0.000 1.136 214 Y CA 1.752 60.010 58.100 0.263 0.000 1.147 214 Y CB -0.348 38.315 38.460 0.339 0.000 0.987 214 Y HN 0.178 nan 8.280 nan 0.000 0.509 215 L N 0.175 121.635 121.223 0.396 0.000 2.275 215 L HA -0.170 4.169 4.340 -0.002 0.000 0.215 215 L C 2.048 178.928 176.870 0.016 0.000 1.119 215 L CA 1.416 56.358 54.840 0.169 0.000 0.790 215 L CB -0.336 41.722 42.059 -0.002 0.000 0.919 215 L HN 0.198 nan 8.230 nan 0.000 0.443 216 K N -0.939 119.452 120.400 -0.013 0.000 2.352 216 K HA 0.068 4.387 4.320 -0.002 0.000 0.194 216 K C 1.374 177.883 176.600 -0.151 0.000 1.038 216 K CA 0.142 56.389 56.287 -0.067 0.000 1.023 216 K CB 0.300 32.774 32.500 -0.044 0.000 0.840 216 K HN 0.223 nan 8.250 nan 0.000 0.519 217 N N -0.099 118.422 118.700 -0.298 0.000 2.388 217 N HA 0.049 4.788 4.740 -0.002 0.000 0.176 217 N C -0.437 174.705 175.510 -0.612 0.000 1.062 217 N CA 0.499 53.247 53.050 -0.503 0.000 0.895 217 N CB 0.472 38.545 38.487 -0.690 0.000 1.018 217 N HN -0.044 nan 8.380 nan 0.000 0.456 218 F N 1.608 121.426 119.950 -0.220 0.000 2.404 218 F HA 0.240 4.765 4.527 -0.002 0.000 0.354 218 F C 1.419 177.112 175.800 -0.179 0.000 1.122 218 F CA -1.442 56.399 58.000 -0.265 0.000 1.080 218 F CB 0.797 39.498 39.000 -0.499 0.000 1.131 218 F HN 0.002 nan 8.300 nan 0.000 0.471 219 N N 1.478 120.217 118.700 0.064 0.000 2.381 219 N HA -0.124 4.615 4.740 -0.002 0.000 0.182 219 N C 0.236 175.787 175.510 0.068 0.000 1.025 219 N CA 0.954 54.023 53.050 0.032 0.000 0.888 219 N CB 0.142 38.644 38.487 0.025 0.000 0.965 219 N HN 0.493 nan 8.380 nan 0.000 0.438 220 M N 1.079 120.723 119.600 0.073 0.000 2.393 220 M HA 0.387 4.866 4.480 -0.002 0.000 0.316 220 M C -1.769 174.531 176.300 0.001 0.000 1.087 220 M CA -1.256 54.078 55.300 0.057 0.000 0.937 220 M CB 1.689 34.327 32.600 0.063 0.000 1.668 220 M HN 0.381 nan 8.290 nan 0.000 0.438 221 N N 2.321 121.055 118.700 0.057 0.000 2.647 221 N HA 0.365 5.104 4.740 -0.002 0.000 0.266 221 N C -0.434 175.164 175.510 0.146 0.000 1.373 221 N CA -0.808 52.312 53.050 0.116 0.000 0.807 221 N CB 1.560 40.184 38.487 0.228 0.000 1.513 221 N HN 0.729 nan 8.380 nan 0.000 0.505 222 K N 0.116 120.633 120.400 0.195 0.000 2.097 222 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 222 K C 1.629 178.309 176.600 0.134 0.000 1.049 222 K CA 1.143 57.522 56.287 0.153 0.000 0.933 222 K CB -0.152 32.441 32.500 0.155 0.000 0.717 222 K HN 0.421 nan 8.250 nan 0.000 0.442 223 V N 1.656 121.660 119.914 0.151 0.000 2.255 223 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 223 V C 2.169 178.324 176.094 0.102 0.000 1.051 223 V CA 1.912 64.286 62.300 0.124 0.000 1.018 223 V CB -0.277 31.629 31.823 0.138 0.000 0.641 223 V HN 0.374 nan 8.190 nan 0.000 0.445 224 K N -0.437 120.025 120.400 0.104 0.000 2.057 224 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 224 K C 2.220 178.873 176.600 0.089 0.000 1.050 224 K CA 1.360 57.700 56.287 0.088 0.000 0.935 224 K CB -0.370 32.181 32.500 0.086 0.000 0.715 224 K HN 0.491 nan 8.250 nan 0.000 0.439 225 A N 1.505 124.383 122.820 0.097 0.000 1.972 225 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 225 A C 2.036 179.679 177.584 0.097 0.000 1.169 225 A CA 1.162 53.260 52.037 0.101 0.000 0.635 225 A CB -0.197 18.864 19.000 0.102 0.000 0.810 225 A HN 0.083 nan 8.150 nan 0.000 0.446 226 R N -0.275 120.279 120.500 0.089 0.000 2.090 226 R HA -0.074 4.265 4.340 -0.002 0.000 0.228 226 R C 2.283 178.620 176.300 0.062 0.000 1.110 226 R CA 1.565 57.711 56.100 0.077 0.000 0.973 226 R CB -1.401 28.942 30.300 0.073 0.000 0.869 226 R HN 0.635 nan 8.270 nan 0.000 0.440 227 V N -1.471 118.479 119.914 0.060 0.000 2.667 227 V HA -0.044 4.075 4.120 -0.002 0.000 0.252 227 V C 2.023 178.142 176.094 0.041 0.000 1.065 227 V CA 1.296 63.624 62.300 0.046 0.000 1.083 227 V CB -0.461 31.389 31.823 0.046 0.000 0.692 227 V HN 0.097 nan 8.190 nan 0.000 0.468 228 I N -0.196 120.405 120.570 0.053 0.000 2.500 228 I HA -0.051 4.118 4.170 -0.002 0.000 0.252 228 I C 2.289 178.424 176.117 0.030 0.000 1.142 228 I CA 1.346 62.675 61.300 0.050 0.000 1.451 228 I CB -0.072 37.973 38.000 0.075 0.000 1.093 228 I HN 0.274 nan 8.210 nan 0.000 0.430 229 L N -0.438 120.809 121.223 0.039 0.000 2.554 229 L HA -0.013 4.326 4.340 -0.002 0.000 0.226 229 L C 2.231 179.095 176.870 -0.009 0.000 1.137 229 L CA 0.248 55.094 54.840 0.011 0.000 0.863 229 L CB -0.170 41.929 42.059 0.067 0.000 0.985 229 L HN 0.132 nan 8.230 nan 0.000 0.451 230 S N -0.417 115.286 115.700 0.006 0.000 2.294 230 S HA 0.198 4.667 4.470 -0.002 0.000 0.203 230 S C 1.551 176.144 174.600 -0.011 0.000 1.022 230 S CA 1.079 59.280 58.200 0.002 0.000 0.955 230 S CB 0.166 63.375 63.200 0.014 0.000 0.943 230 S HN 0.506 nan 8.310 nan 0.000 0.472 231 G N 0.019 108.816 108.800 -0.004 0.000 2.260 231 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.179 231 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.179 231 G C 0.782 175.682 174.900 0.001 0.000 1.002 231 G CA 0.346 45.441 45.100 -0.008 0.000 0.677 231 G HN 0.715 nan 8.290 nan 0.000 0.486 232 A N 0.098 122.921 122.820 0.005 0.000 2.239 232 A HA 0.673 4.992 4.320 -0.002 0.000 0.209 232 A C 2.142 179.733 177.584 0.012 0.000 1.171 232 A CA 2.078 54.120 52.037 0.008 0.000 0.768 232 A CB -0.276 18.730 19.000 0.011 0.000 0.790 232 A HN 1.675 nan 8.150 nan 0.000 0.478 233 A N -2.013 120.816 122.820 0.015 0.000 2.242 233 A HA 0.551 4.870 4.320 -0.002 0.000 0.205 233 A C 0.837 178.431 177.584 0.017 0.000 1.353 233 A CA 0.891 52.938 52.037 0.017 0.000 1.005 233 A CB 0.153 19.167 19.000 0.023 0.000 1.127 233 A HN 0.680 nan 8.150 nan 0.000 0.498 234 S N -1.289 114.421 115.700 0.016 0.000 2.607 234 S HA 0.504 4.973 4.470 -0.002 0.000 0.273 234 S C -0.850 173.757 174.600 0.011 0.000 1.148 234 S CA -0.487 57.723 58.200 0.016 0.000 0.833 234 S CB 1.283 64.496 63.200 0.022 0.000 1.130 234 S HN 0.138 nan 8.310 nan 0.000 0.470 235 N N 1.493 120.200 118.700 0.012 0.000 2.187 235 N HA 0.253 4.992 4.740 -0.002 0.000 0.212 235 N C -0.433 175.085 175.510 0.013 0.000 1.152 235 N CA -0.066 52.989 53.050 0.008 0.000 0.872 235 N CB 0.295 38.787 38.487 0.008 0.000 1.025 235 N HN 0.624 nan 8.380 nan 0.000 0.514 236 N N 1.736 120.448 118.700 0.020 0.000 2.955 236 N HA 0.175 4.914 4.740 -0.002 0.000 0.242 236 N C -2.418 173.114 175.510 0.036 0.000 1.123 236 N CA -1.359 51.709 53.050 0.031 0.000 0.949 236 N CB 0.861 39.369 38.487 0.036 0.000 1.214 236 N HN 0.016 nan 8.380 nan 0.000 0.504 237 P HA 0.256 nan 4.420 nan 0.000 0.273 237 P C -2.725 174.609 177.300 0.057 0.000 1.250 237 P CA -0.803 62.308 63.100 0.018 0.000 0.793 237 P CB -0.114 31.573 31.700 -0.022 0.000 1.011 238 P HA 0.153 nan 4.420 nan 0.000 0.272 238 P C -0.418 176.984 177.300 0.170 0.000 1.223 238 P CA -0.173 63.011 63.100 0.140 0.000 0.784 238 P CB 0.132 31.933 31.700 0.169 0.000 0.923 239 F N 2.760 122.759 119.950 0.082 0.000 2.543 239 F HA 0.164 4.694 4.527 0.005 0.000 0.375 239 F C -0.252 175.618 175.800 0.117 0.000 1.075 239 F CA -0.144 57.901 58.000 0.074 0.000 1.225 239 F CB 0.396 39.426 39.000 0.050 0.000 1.099 239 F HN -0.034 nan 8.300 nan 0.000 0.561 240 V N 8.452 128.041 119.914 -0.542 0.000 2.432 240 V HA 0.158 4.277 4.120 -0.002 0.000 0.271 240 V C 0.412 176.211 176.094 -0.491 0.000 1.046 240 V CA -0.486 61.648 62.300 -0.278 0.000 0.945 240 V CB 1.007 32.786 31.823 -0.072 0.000 0.992 240 V HN 0.579 nan 8.190 nan 0.000 0.471 241 I N 6.306 126.776 120.570 -0.166 0.000 2.313 241 I HA 0.259 4.428 4.170 -0.002 0.000 0.286 241 I C 0.872 176.855 176.117 -0.223 0.000 1.091 241 I CA -0.241 60.928 61.300 -0.217 0.000 1.216 241 I CB 0.188 38.181 38.000 -0.012 0.000 1.434 241 I HN 0.912 nan 8.210 nan 0.000 0.487 242 H N 1.771 120.652 119.070 -0.315 0.000 2.740 242 H HA 0.299 4.855 4.556 -0.001 0.000 0.265 242 H C -0.258 174.772 175.328 -0.496 0.000 0.978 242 H CA -0.428 55.460 56.048 -0.267 0.000 1.198 242 H CB 0.205 29.891 29.762 -0.127 0.000 1.467 242 H HN 0.539 nan 8.280 nan 0.000 0.511 243 D N -1.418 118.415 120.400 -0.946 0.000 2.812 243 D HA 0.108 4.747 4.640 -0.002 0.000 0.318 243 D C 0.963 176.742 176.300 -0.869 0.000 1.234 243 D CA -0.895 52.638 54.000 -0.778 0.000 0.989 243 D CB 0.466 41.115 40.800 -0.251 0.000 1.442 243 D HN -0.122 nan 8.370 nan 0.000 0.537 244 M N -0.311 119.103 119.600 -0.309 0.000 2.296 244 M HA 0.016 4.495 4.480 -0.002 0.000 0.265 244 M C 1.678 177.915 176.300 -0.104 0.000 1.064 244 M CA 1.399 56.646 55.300 -0.089 0.000 1.109 244 M CB -0.999 31.638 32.600 0.062 0.000 1.396 244 M HN 0.745 nan 8.290 nan 0.000 0.430 245 E N 0.228 120.345 120.200 -0.138 0.000 2.076 245 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 245 E C 1.759 178.309 176.600 -0.084 0.000 0.979 245 E CA 1.724 58.074 56.400 -0.083 0.000 0.807 245 E CB 0.174 29.838 29.700 -0.060 0.000 0.761 245 E HN 0.524 nan 8.360 nan 0.000 0.454 246 T N 0.195 114.622 114.554 -0.212 0.000 2.915 246 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 246 T C 1.855 176.573 174.700 0.030 0.000 1.071 246 T CA 0.974 63.010 62.100 -0.106 0.000 1.132 246 T CB -0.259 68.282 68.868 -0.544 0.000 0.878 246 T HN 0.125 nan 8.240 nan 0.000 0.479 247 L N 1.404 122.554 121.223 -0.121 0.000 1.988 247 L HA 0.068 4.407 4.340 -0.002 0.000 0.207 247 L C 2.805 179.700 176.870 0.042 0.000 1.071 247 L CA 1.342 56.179 54.840 -0.006 0.000 0.744 247 L CB -1.546 40.528 42.059 0.024 0.000 0.893 247 L HN 0.488 nan 8.230 nan 0.000 0.433 248 C N 0.376 119.686 119.300 0.017 0.000 2.363 248 C HA -0.310 4.149 4.460 -0.002 0.000 0.274 248 C C 2.805 177.798 174.990 0.005 0.000 1.183 248 C CA 1.953 60.980 59.018 0.016 0.000 1.771 248 C CB -0.907 26.837 27.740 0.007 0.000 2.059 248 C HN 0.666 nan 8.230 nan 0.000 0.455 249 M N 0.961 120.570 119.600 0.015 0.000 2.082 249 M HA -0.201 4.278 4.480 -0.002 0.000 0.258 249 M C 2.576 178.782 176.300 -0.157 0.000 1.071 249 M CA 2.554 57.834 55.300 -0.035 0.000 1.103 249 M CB -0.865 31.776 32.600 0.069 0.000 1.307 249 M HN 0.598 nan 8.290 nan 0.000 0.409 250 A N 0.069 122.816 122.820 -0.122 0.000 1.933 250 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 250 A C 1.883 179.416 177.584 -0.086 0.000 1.175 250 A CA 1.852 53.774 52.037 -0.192 0.000 0.628 250 A CB -0.806 18.246 19.000 0.086 0.000 0.814 250 A HN 0.577 nan 8.150 nan 0.000 0.444 251 E N 0.015 120.203 120.200 -0.020 0.000 2.171 251 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 251 E C 1.904 178.491 176.600 -0.021 0.000 0.997 251 E CA 1.377 57.776 56.400 -0.001 0.000 0.810 251 E CB -0.179 29.535 29.700 0.022 0.000 0.738 251 E HN 0.605 nan 8.360 nan 0.000 0.467 252 K N -0.043 120.330 120.400 -0.046 0.000 2.127 252 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 252 K C 2.166 178.737 176.600 -0.048 0.000 1.047 252 K CA 1.632 57.890 56.287 -0.047 0.000 0.927 252 K CB -0.228 32.232 32.500 -0.066 0.000 0.716 252 K HN 0.104 nan 8.250 nan 0.000 0.450 253 T N 1.160 115.673 114.554 -0.070 0.000 2.896 253 T HA -0.020 4.329 4.350 -0.002 0.000 0.263 253 T C 1.259 175.947 174.700 -0.020 0.000 1.050 253 T CA 0.668 62.735 62.100 -0.054 0.000 1.140 253 T CB 0.065 68.885 68.868 -0.081 0.000 0.877 253 T HN -0.025 nan 8.240 nan 0.000 0.457 254 L N 1.628 122.843 121.223 -0.013 0.000 2.627 254 L HA 0.243 4.582 4.340 -0.002 0.000 0.232 254 L C 2.076 178.960 176.870 0.023 0.000 1.150 254 L CA 0.265 55.111 54.840 0.011 0.000 0.917 254 L CB -1.255 40.812 42.059 0.014 0.000 1.104 254 L HN 0.091 nan 8.230 nan 0.000 0.445 255 V N 0.467 120.388 119.914 0.011 0.000 2.282 255 V HA -0.377 3.742 4.120 -0.002 0.000 0.249 255 V C 2.563 178.672 176.094 0.025 0.000 1.057 255 V CA 2.052 64.361 62.300 0.016 0.000 1.032 255 V CB -0.263 31.562 31.823 0.004 0.000 0.645 255 V HN 0.496 nan 8.190 nan 0.000 0.447 256 A N 0.011 122.844 122.820 0.022 0.000 1.859 256 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 256 A C 2.472 180.081 177.584 0.042 0.000 1.198 256 A CA 3.610 55.663 52.037 0.027 0.000 0.629 256 A CB -1.284 17.730 19.000 0.024 0.000 0.830 256 A HN 0.751 nan 8.150 nan 0.000 0.446 257 K N 0.203 120.635 120.400 0.054 0.000 2.209 257 K HA 0.059 4.378 4.320 -0.002 0.000 0.204 257 K C 1.744 178.419 176.600 0.125 0.000 1.048 257 K CA 1.654 57.990 56.287 0.081 0.000 0.940 257 K CB -1.159 31.386 32.500 0.075 0.000 0.729 257 K HN 1.086 nan 8.250 nan 0.000 0.451 258 L N -1.473 119.816 121.223 0.110 0.000 2.667 258 L HA 0.354 4.693 4.340 -0.002 0.000 0.232 258 L C 0.620 177.514 176.870 0.040 0.000 1.138 258 L CA -0.130 54.781 54.840 0.117 0.000 0.921 258 L CB -0.167 41.973 42.059 0.135 0.000 1.180 258 L HN 0.140 nan 8.230 nan 0.000 0.487 264 Q N 1.868 121.657 119.800 -0.018 0.000 2.061 264 Q HA -0.016 4.323 4.340 -0.002 0.000 0.204 264 Q C 0.686 176.688 176.000 0.003 0.000 0.984 264 Q CA 2.197 58.001 55.803 0.002 0.000 0.846 264 Q CB -0.245 28.493 28.738 0.000 0.000 0.902 264 Q HN 0.516 nan 8.270 nan 0.000 0.421 265 N N 0.301 118.999 118.700 -0.003 0.000 2.321 265 N HA 0.127 4.866 4.740 -0.002 0.000 0.242 265 N C -0.612 174.896 175.510 -0.004 0.000 1.141 265 N CA 0.142 53.191 53.050 -0.001 0.000 0.864 265 N CB 0.578 39.064 38.487 -0.002 0.000 1.100 265 N HN 0.194 nan 8.380 nan 0.000 0.510 266 K N 0.657 121.053 120.400 -0.007 0.000 2.148 266 K HA 0.223 4.542 4.320 -0.002 0.000 0.239 266 K C 0.429 177.019 176.600 -0.015 0.000 1.018 266 K CA -0.550 55.730 56.287 -0.012 0.000 0.923 266 K CB 1.511 34.001 32.500 -0.015 0.000 1.117 266 K HN 0.075 nan 8.250 nan 0.000 0.477 267 E N -0.125 120.056 120.200 -0.030 0.000 2.436 267 E HA -0.068 4.281 4.350 -0.002 0.000 0.262 267 E C 0.967 177.526 176.600 -0.069 0.000 1.063 267 E CA 0.031 56.402 56.400 -0.049 0.000 0.944 267 E CB 0.794 30.451 29.700 -0.072 0.000 0.950 267 E HN 0.631 nan 8.360 nan 0.000 0.444 268 A N 3.514 126.302 122.820 -0.053 0.000 1.877 268 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 268 A C 1.781 179.288 177.584 -0.128 0.000 1.186 268 A CA 1.801 53.820 52.037 -0.030 0.000 0.620 268 A CB -0.497 18.527 19.000 0.040 0.000 0.822 268 A HN 0.707 nan 8.150 nan 0.000 0.443 269 E N -0.382 119.644 120.200 -0.290 0.000 2.209 269 E HA -0.101 4.248 4.350 -0.002 0.000 0.196 269 E C 1.844 177.981 176.600 -0.772 0.000 0.993 269 E CA 1.138 57.155 56.400 -0.639 0.000 0.819 269 E CB -0.355 28.721 29.700 -1.041 0.000 0.745 269 E HN 0.393 nan 8.360 nan 0.000 0.477 270 V N 0.441 120.067 119.914 -0.481 0.000 2.407 270 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 270 V C 2.069 178.192 176.094 0.048 0.000 1.041 270 V CA 1.475 63.654 62.300 -0.202 0.000 1.040 270 V CB -0.295 31.466 31.823 -0.102 0.000 0.671 270 V HN 0.193 nan 8.190 nan 0.000 0.455 271 R N -0.098 120.418 120.500 0.028 0.000 2.096 271 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 271 R C 2.218 178.603 176.300 0.142 0.000 1.127 271 R CA 1.609 57.782 56.100 0.122 0.000 0.968 271 R CB -0.469 29.880 30.300 0.083 0.000 0.861 271 R HN 0.429 nan 8.270 nan 0.000 0.440 272 I N -0.011 120.603 120.570 0.072 0.000 2.252 272 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 272 I C 2.224 178.408 176.117 0.111 0.000 1.102 272 I CA 1.087 62.430 61.300 0.071 0.000 1.385 272 I CB -0.246 37.773 38.000 0.032 0.000 1.064 272 I HN 0.033 nan 8.210 nan 0.000 0.414 273 F N 1.368 121.317 119.950 -0.001 0.000 2.126 273 F HA -0.323 4.203 4.527 -0.003 0.000 0.299 273 F C 2.690 178.570 175.800 0.133 0.000 1.096 273 F CA 2.363 60.425 58.000 0.105 0.000 1.255 273 F CB -0.474 38.624 39.000 0.164 0.000 0.997 273 F HN 0.175 nan 8.300 nan 0.000 0.479 274 H N -0.936 118.216 119.070 0.137 0.000 2.357 274 H HA -0.133 4.421 4.556 -0.003 0.000 0.301 274 H C 2.248 177.571 175.328 -0.008 0.000 1.082 274 H CA 2.226 58.310 56.048 0.059 0.000 1.342 274 H CB -0.907 28.919 29.762 0.108 0.000 1.389 274 H HN 0.335 nan 8.280 nan 0.000 0.511 275 C N -0.198 118.924 119.300 -0.298 0.000 2.432 275 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 275 C C 3.172 178.010 174.990 -0.254 0.000 1.249 275 C CA 0.994 59.808 59.018 -0.339 0.000 1.725 275 C CB -1.213 26.449 27.740 -0.131 0.000 2.028 275 C HN 0.809 nan 8.230 nan 0.000 0.477 276 C N -0.330 118.867 119.300 -0.171 0.000 2.413 276 C HA -0.192 4.267 4.460 -0.002 0.000 0.276 276 C C 2.732 177.612 174.990 -0.183 0.000 1.248 276 C CA 1.277 60.206 59.018 -0.149 0.000 1.742 276 C CB -1.603 26.079 27.740 -0.096 0.000 2.017 276 C HN 0.671 nan 8.230 nan 0.000 0.481 277 Q N -0.651 119.008 119.800 -0.236 0.000 2.135 277 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 277 Q C 2.284 178.170 176.000 -0.190 0.000 0.981 277 Q CA 2.056 57.741 55.803 -0.196 0.000 0.856 277 Q CB -0.163 28.473 28.738 -0.171 0.000 0.902 277 Q HN 0.759 nan 8.270 nan 0.000 0.425 278 C N -0.614 118.548 119.300 -0.229 0.000 2.446 278 C HA -0.098 4.360 4.460 -0.002 0.000 0.277 278 C C 2.689 177.571 174.990 -0.180 0.000 1.275 278 C CA 1.176 60.073 59.018 -0.201 0.000 1.727 278 C CB -1.084 26.522 27.740 -0.223 0.000 2.010 278 C HN 0.590 nan 8.230 nan 0.000 0.486 279 T N 0.261 114.702 114.554 -0.188 0.000 2.746 279 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 279 T C 2.092 176.682 174.700 -0.185 0.000 1.039 279 T CA 1.920 63.912 62.100 -0.179 0.000 1.142 279 T CB -0.299 68.455 68.868 -0.190 0.000 0.866 279 T HN 0.520 nan 8.240 nan 0.000 0.444 280 S N 0.306 115.884 115.700 -0.202 0.000 2.368 280 S HA -0.082 4.387 4.470 -0.002 0.000 0.225 280 S C 2.232 176.668 174.600 -0.274 0.000 1.030 280 S CA 0.768 58.816 58.200 -0.252 0.000 0.999 280 S CB -0.407 62.680 63.200 -0.188 0.000 0.844 280 S HN 0.264 nan 8.310 nan 0.000 0.459 281 V N 1.519 121.274 119.914 -0.265 0.000 2.343 281 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 281 V C 2.413 178.383 176.094 -0.208 0.000 1.051 281 V CA 2.026 64.140 62.300 -0.310 0.000 1.036 281 V CB -0.570 30.971 31.823 -0.470 0.000 0.654 281 V HN 0.541 nan 8.190 nan 0.000 0.451 282 E N -0.192 119.915 120.200 -0.155 0.000 2.077 282 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 282 E C 2.204 178.756 176.600 -0.080 0.000 0.989 282 E CA 1.892 58.241 56.400 -0.085 0.000 0.800 282 E CB -0.080 29.599 29.700 -0.035 0.000 0.746 282 E HN 0.645 nan 8.360 nan 0.000 0.452 283 T N 0.291 114.772 114.554 -0.120 0.000 2.821 283 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 283 T C 1.940 176.573 174.700 -0.113 0.000 1.046 283 T CA 1.059 63.097 62.100 -0.103 0.000 1.139 283 T CB -0.131 68.620 68.868 -0.196 0.000 0.871 283 T HN 0.020 nan 8.240 nan 0.000 0.454 284 V N 1.713 121.508 119.914 -0.199 0.000 2.392 284 V HA -0.210 3.909 4.120 -0.002 0.000 0.249 284 V C 2.785 178.816 176.094 -0.106 0.000 1.059 284 V CA 1.984 64.168 62.300 -0.192 0.000 1.051 284 V CB -1.142 30.535 31.823 -0.243 0.000 0.658 284 V HN 0.520 nan 8.190 nan 0.000 0.455 285 T N -0.334 114.164 114.554 -0.094 0.000 2.746 285 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 285 T C 1.799 176.462 174.700 -0.060 0.000 1.039 285 T CA 1.743 63.803 62.100 -0.065 0.000 1.142 285 T CB -0.213 68.620 68.868 -0.059 0.000 0.866 285 T HN 0.638 nan 8.240 nan 0.000 0.444 286 E N 0.535 120.704 120.200 -0.053 0.000 2.106 286 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 286 E C 2.121 178.656 176.600 -0.109 0.000 0.984 286 E CA 0.465 56.796 56.400 -0.115 0.000 0.806 286 E CB -0.103 29.553 29.700 -0.073 0.000 0.750 286 E HN 0.208 nan 8.360 nan 0.000 0.458 287 L N 1.060 122.324 121.223 0.069 0.000 2.042 287 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 287 L C 2.340 179.238 176.870 0.047 0.000 1.076 287 L CA 1.815 56.746 54.840 0.152 0.000 0.749 287 L CB -1.422 40.685 42.059 0.080 0.000 0.893 287 L HN 0.169 nan 8.230 nan 0.000 0.432 288 T N -0.691 113.850 114.554 -0.022 0.000 2.720 288 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 288 T C 1.756 176.417 174.700 -0.065 0.000 1.037 288 T CA 1.197 63.271 62.100 -0.043 0.000 1.144 288 T CB 0.001 68.859 68.868 -0.017 0.000 0.864 288 T HN 0.261 nan 8.240 nan 0.000 0.444 289 E N 0.463 120.623 120.200 -0.067 0.000 2.072 289 E HA -0.017 4.332 4.350 -0.002 0.000 0.191 289 E C 1.849 178.397 176.600 -0.087 0.000 0.985 289 E CA 0.577 56.928 56.400 -0.081 0.000 0.801 289 E CB -0.515 29.122 29.700 -0.106 0.000 0.750 289 E HN 0.491 nan 8.360 nan 0.000 0.452 290 F N 1.870 121.660 119.950 -0.266 0.000 2.069 290 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 290 F C 2.260 177.940 175.800 -0.200 0.000 1.113 290 F CA 1.663 59.522 58.000 -0.235 0.000 1.214 290 F CB -0.719 38.174 39.000 -0.178 0.000 0.978 290 F HN -0.002 nan 8.300 nan 0.000 0.474 291 A N 0.288 122.885 122.820 -0.371 0.000 1.917 291 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 291 A C 2.267 179.460 177.584 -0.651 0.000 1.182 291 A CA 2.247 53.788 52.037 -0.827 0.000 0.633 291 A CB -0.861 17.361 19.000 -1.296 0.000 0.819 291 A HN 0.526 nan 8.150 nan 0.000 0.448 292 K N -0.527 119.698 120.400 -0.291 0.000 2.152 292 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 292 K C 2.114 178.666 176.600 -0.080 0.000 1.048 292 K CA 1.110 57.378 56.287 -0.031 0.000 0.933 292 K CB -0.296 32.204 32.500 -0.001 0.000 0.721 292 K HN 0.473 nan 8.250 nan 0.000 0.447 293 A N 1.164 123.870 122.820 -0.191 0.000 2.119 293 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 293 A C 1.005 178.466 177.584 -0.204 0.000 1.153 293 A CA 0.358 52.292 52.037 -0.172 0.000 0.692 293 A CB -0.317 18.580 19.000 -0.172 0.000 0.799 293 A HN 0.146 nan 8.150 nan 0.000 0.458 294 I N 2.938 123.324 120.570 -0.306 0.000 2.406 294 I HA 0.108 4.277 4.170 -0.002 0.000 0.293 294 I C -1.962 174.131 176.117 -0.041 0.000 1.101 294 I CA -1.856 59.308 61.300 -0.226 0.000 1.334 294 I CB 0.612 38.435 38.000 -0.296 0.000 1.421 294 I HN 0.136 nan 8.210 nan 0.000 0.513 295 P HA -0.079 nan 4.420 nan 0.000 0.260 295 P C 0.860 178.202 177.300 0.071 0.000 1.172 295 P CA 1.000 64.117 63.100 0.028 0.000 0.760 295 P CB 0.822 32.533 31.700 0.019 0.000 0.773 296 G N 3.354 112.208 108.800 0.091 0.000 2.345 296 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.218 296 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.218 296 G C 0.708 175.686 174.900 0.130 0.000 1.058 296 G CA 0.230 45.403 45.100 0.121 0.000 0.632 296 G HN 0.470 nan 8.290 nan 0.000 0.508 297 F N 2.550 122.504 119.950 0.007 0.000 2.069 297 F HA 0.154 4.680 4.527 -0.002 0.000 0.298 297 F C 2.890 178.684 175.800 -0.011 0.000 1.113 297 F CA 3.119 61.117 58.000 -0.003 0.000 1.214 297 F CB -0.494 38.486 39.000 -0.034 0.000 0.978 297 F HN 0.437 nan 8.300 nan 0.000 0.474 298 A N 0.378 123.293 122.820 0.159 0.000 1.908 298 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 298 A C 1.791 179.331 177.584 -0.073 0.000 1.181 298 A CA 1.902 53.964 52.037 0.042 0.000 0.627 298 A CB -1.014 18.035 19.000 0.081 0.000 0.818 298 A HN 0.553 nan 8.150 nan 0.000 0.445 299 N N -0.016 118.653 118.700 -0.052 0.000 2.626 299 N HA 0.049 4.788 4.740 -0.002 0.000 0.193 299 N C 0.224 175.639 175.510 -0.158 0.000 1.213 299 N CA 0.323 53.325 53.050 -0.081 0.000 0.914 299 N CB -0.435 38.026 38.487 -0.044 0.000 0.994 299 N HN 0.489 nan 8.380 nan 0.000 0.447 300 L N 0.265 121.354 121.223 -0.223 0.000 2.456 300 L HA 0.116 4.455 4.340 -0.002 0.000 0.257 300 L C 0.909 177.637 176.870 -0.237 0.000 1.162 300 L CA -0.621 54.051 54.840 -0.279 0.000 0.808 300 L CB 0.526 42.340 42.059 -0.409 0.000 1.136 300 L HN -0.014 nan 8.230 nan 0.000 0.466 301 D N 1.279 121.558 120.400 -0.201 0.000 2.401 301 D HA 0.049 4.688 4.640 -0.002 0.000 0.254 301 D C 0.996 177.212 176.300 -0.141 0.000 1.192 301 D CA -0.360 53.554 54.000 -0.144 0.000 0.885 301 D CB 1.155 41.891 40.800 -0.108 0.000 1.147 301 D HN 0.407 nan 8.370 nan 0.000 0.478 302 L N 4.476 125.632 121.223 -0.112 0.000 2.040 302 L HA -0.358 3.981 4.340 -0.002 0.000 0.228 302 L C 1.840 178.670 176.870 -0.067 0.000 1.092 302 L CA 1.763 56.552 54.840 -0.086 0.000 0.805 302 L CB -1.411 40.618 42.059 -0.050 0.000 0.905 302 L HN 0.360 nan 8.230 nan 0.000 0.443 303 N N 0.141 118.813 118.700 -0.047 0.000 2.037 303 N HA -0.243 4.496 4.740 -0.002 0.000 0.196 303 N C 1.609 177.108 175.510 -0.019 0.000 1.034 303 N CA 2.107 55.144 53.050 -0.022 0.000 0.861 303 N CB -0.648 37.830 38.487 -0.015 0.000 1.039 303 N HN 0.591 nan 8.380 nan 0.000 0.427 304 D N 1.187 121.556 120.400 -0.051 0.000 2.097 304 D HA -0.124 4.515 4.640 -0.002 0.000 0.195 304 D C 2.083 178.348 176.300 -0.058 0.000 0.989 304 D CA 0.885 54.857 54.000 -0.048 0.000 0.827 304 D CB -0.324 40.425 40.800 -0.085 0.000 0.966 304 D HN 0.409 nan 8.370 nan 0.000 0.456 305 Q N 0.247 119.944 119.800 -0.171 0.000 2.077 305 Q HA -0.152 4.187 4.340 -0.002 0.000 0.206 305 Q C 2.512 178.572 176.000 0.101 0.000 0.989 305 Q CA 1.820 57.504 55.803 -0.198 0.000 0.853 305 Q CB -0.198 28.340 28.738 -0.333 0.000 0.907 305 Q HN 0.363 nan 8.270 nan 0.000 0.418 306 V N -2.184 117.765 119.914 0.059 0.000 2.427 306 V HA -0.172 3.947 4.120 -0.002 0.000 0.248 306 V C 1.993 178.146 176.094 0.100 0.000 1.051 306 V CA 2.092 64.440 62.300 0.080 0.000 1.048 306 V CB -1.026 30.821 31.823 0.040 0.000 0.666 306 V HN 0.211 nan 8.190 nan 0.000 0.456 307 T N 1.120 115.742 114.554 0.114 0.000 2.708 307 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 307 T C 1.864 176.727 174.700 0.271 0.000 1.037 307 T CA 2.140 64.362 62.100 0.204 0.000 1.146 307 T CB -0.443 68.534 68.868 0.181 0.000 0.865 307 T HN 0.355 nan 8.240 nan 0.000 0.435 308 L N 0.651 122.002 121.223 0.214 0.000 2.012 308 L HA -0.012 4.327 4.340 -0.002 0.000 0.210 308 L C 2.292 179.308 176.870 0.243 0.000 1.073 308 L CA 1.564 56.555 54.840 0.251 0.000 0.748 308 L CB -0.922 41.334 42.059 0.329 0.000 0.891 308 L HN 0.280 nan 8.230 nan 0.000 0.431 309 L N -1.063 120.295 121.223 0.224 0.000 2.072 309 L HA -0.212 4.127 4.340 -0.002 0.000 0.205 309 L C 2.571 179.461 176.870 0.033 0.000 1.079 309 L CA 1.135 56.046 54.840 0.118 0.000 0.752 309 L CB -0.470 41.656 42.059 0.113 0.000 0.906 309 L HN 0.280 nan 8.230 nan 0.000 0.436 310 K N -0.234 120.174 120.400 0.014 0.000 2.074 310 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 310 K C 1.898 178.337 176.600 -0.268 0.000 1.048 310 K CA 1.961 58.152 56.287 -0.160 0.000 0.926 310 K CB -0.131 32.231 32.500 -0.230 0.000 0.713 310 K HN 0.275 nan 8.250 nan 0.000 0.444 311 Y N -1.179 119.110 120.300 -0.018 0.000 2.509 311 Y HA 0.167 4.716 4.550 -0.001 0.000 0.270 311 Y C 2.275 178.196 175.900 0.036 0.000 1.103 311 Y CA 0.539 58.630 58.100 -0.015 0.000 1.278 311 Y CB 0.250 38.732 38.460 0.037 0.000 1.087 311 Y HN 0.169 nan 8.280 nan 0.000 0.542 312 G N -0.674 108.225 108.800 0.166 0.000 2.441 312 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.212 312 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.212 312 G C 1.738 176.640 174.900 0.003 0.000 1.164 312 G CA 0.711 45.867 45.100 0.093 0.000 0.811 312 G HN 0.155 nan 8.290 nan 0.000 0.535 313 V N 0.364 120.242 119.914 -0.060 0.000 2.236 313 V HA -0.340 3.779 4.120 -0.002 0.000 0.255 313 V C 2.439 178.336 176.094 -0.328 0.000 1.068 313 V CA 2.231 64.409 62.300 -0.203 0.000 1.044 313 V CB -0.654 30.998 31.823 -0.285 0.000 0.653 313 V HN 0.465 nan 8.190 nan 0.000 0.448 314 Y N 0.000 120.161 120.300 -0.232 0.000 2.274 314 Y HA -0.184 4.365 4.550 -0.002 0.000 0.290 314 Y C 2.523 178.242 175.900 -0.301 0.000 1.145 314 Y CA 1.801 59.689 58.100 -0.353 0.000 1.203 314 Y CB -0.270 38.076 38.460 -0.190 0.000 0.984 314 Y HN 0.368 nan 8.280 nan 0.000 0.533 315 E N -0.548 119.670 120.200 0.031 0.000 2.077 315 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 315 E C 2.371 178.924 176.600 -0.079 0.000 0.989 315 E CA 0.951 57.369 56.400 0.031 0.000 0.800 315 E CB -0.195 29.536 29.700 0.053 0.000 0.746 315 E HN 0.450 nan 8.360 nan 0.000 0.452 316 A N 0.897 123.637 122.820 -0.132 0.000 1.898 316 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 316 A C 2.116 179.540 177.584 -0.266 0.000 1.181 316 A CA 0.995 52.934 52.037 -0.164 0.000 0.620 316 A CB -0.559 18.350 19.000 -0.153 0.000 0.819 316 A HN 0.163 nan 8.150 nan 0.000 0.442 317 I N -1.441 118.887 120.570 -0.402 0.000 2.099 317 I HA -0.284 3.885 4.170 -0.002 0.000 0.239 317 I C 2.224 178.066 176.117 -0.459 0.000 1.066 317 I CA 1.652 62.633 61.300 -0.533 0.000 1.324 317 I CB -0.559 36.951 38.000 -0.817 0.000 1.037 317 I HN 0.296 nan 8.210 nan 0.000 0.401 318 F N 0.976 120.793 119.950 -0.222 0.000 2.293 318 F HA -0.103 4.422 4.527 -0.002 0.000 0.300 318 F C 2.543 178.156 175.800 -0.312 0.000 1.086 318 F CA 0.914 58.742 58.000 -0.286 0.000 1.375 318 F CB -1.194 37.586 39.000 -0.367 0.000 1.045 318 F HN 0.014 nan 8.300 nan 0.000 0.516 319 A N -0.189 122.541 122.820 -0.150 0.000 1.898 319 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 319 A C 2.243 179.725 177.584 -0.171 0.000 1.181 319 A CA 1.510 53.414 52.037 -0.222 0.000 0.620 319 A CB -0.649 18.358 19.000 0.012 0.000 0.819 319 A HN 0.327 nan 8.150 nan 0.000 0.442 320 M N -1.322 118.191 119.600 -0.145 0.000 2.419 320 M HA 0.037 4.516 4.480 -0.002 0.000 0.264 320 M C 1.799 178.032 176.300 -0.111 0.000 1.082 320 M CA 0.585 55.803 55.300 -0.136 0.000 1.119 320 M CB -0.131 32.289 32.600 -0.300 0.000 1.398 320 M HN 0.337 nan 8.290 nan 0.000 0.453 321 L N -0.086 121.063 121.223 -0.123 0.000 2.275 321 L HA -0.071 4.268 4.340 -0.002 0.000 0.215 321 L C 2.368 179.207 176.870 -0.052 0.000 1.119 321 L CA 1.522 56.306 54.840 -0.094 0.000 0.790 321 L CB -0.544 41.467 42.059 -0.081 0.000 0.919 321 L HN 0.168 nan 8.230 nan 0.000 0.443 322 S N -1.243 114.447 115.700 -0.017 0.000 2.383 322 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 322 S C 2.105 176.758 174.600 0.088 0.000 1.030 322 S CA 1.405 59.637 58.200 0.053 0.000 1.002 322 S CB -0.305 62.957 63.200 0.104 0.000 0.829 322 S HN 0.501 nan 8.310 nan 0.000 0.467 323 S N 1.177 116.928 115.700 0.084 0.000 2.383 323 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 323 S C 1.875 176.529 174.600 0.090 0.000 1.030 323 S CA 1.468 59.729 58.200 0.101 0.000 1.002 323 S CB -0.389 62.866 63.200 0.092 0.000 0.829 323 S HN 0.624 nan 8.310 nan 0.000 0.467 324 V N -1.414 118.535 119.914 0.059 0.000 3.514 324 V HA 0.400 4.519 4.120 -0.002 0.000 0.301 324 V C 0.135 176.291 176.094 0.104 0.000 1.346 324 V CA -0.056 62.293 62.300 0.082 0.000 1.156 324 V CB -0.869 30.983 31.823 0.049 0.000 1.029 324 V HN 0.276 nan 8.190 nan 0.000 0.428 325 M N 3.293 122.946 119.600 0.088 0.000 2.404 325 M HA 0.552 5.031 4.480 -0.002 0.000 0.338 325 M C -0.354 176.084 176.300 0.231 0.000 1.150 325 M CA -0.277 55.099 55.300 0.127 0.000 1.016 325 M CB 1.835 34.407 32.600 -0.046 0.000 1.672 325 M HN 0.574 nan 8.290 nan 0.000 0.448 326 N N 1.286 120.193 118.700 0.347 0.000 2.761 326 N HA 0.366 5.105 4.740 -0.002 0.000 0.283 326 N C -0.120 175.580 175.510 0.317 0.000 1.377 326 N CA -1.082 52.142 53.050 0.290 0.000 0.791 326 N CB 0.526 39.167 38.487 0.256 0.000 1.540 326 N HN 0.586 nan 8.380 nan 0.000 0.539 327 K N -1.248 119.273 120.400 0.202 0.000 2.211 327 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 327 K C -0.235 176.395 176.600 0.050 0.000 1.047 327 K CA 1.534 57.897 56.287 0.127 0.000 0.935 327 K CB -0.213 32.333 32.500 0.077 0.000 0.728 327 K HN 0.443 nan 8.250 nan 0.000 0.452 328 D N 0.620 121.105 120.400 0.141 0.000 2.333 328 D HA 0.113 4.752 4.640 -0.002 0.000 0.208 328 D C 1.001 177.381 176.300 0.134 0.000 0.984 328 D CA 1.060 55.144 54.000 0.139 0.000 0.873 328 D CB 0.967 41.901 40.800 0.223 0.000 0.935 328 D HN 0.495 nan 8.370 nan 0.000 0.521 329 G N 0.380 109.297 108.800 0.194 0.000 2.367 329 G HA2 0.386 4.345 3.960 -0.002 0.000 0.272 329 G HA3 0.386 4.345 3.960 -0.002 0.000 0.272 329 G C -1.617 173.305 174.900 0.038 0.000 1.271 329 G CA -0.260 44.784 45.100 -0.093 0.000 0.893 329 G HN 0.099 nan 8.290 nan 0.000 0.485 330 M N -0.700 118.590 119.600 -0.515 0.000 2.520 330 M HA 0.763 5.242 4.480 -0.002 0.000 0.283 330 M C -1.348 174.802 176.300 -0.250 0.000 1.237 330 M CA -0.965 54.218 55.300 -0.195 0.000 0.885 330 M CB 1.929 34.481 32.600 -0.081 0.000 1.727 330 M HN 0.457 nan 8.290 nan 0.000 0.468 331 L N 2.747 124.021 121.223 0.085 0.000 2.417 331 L HA 0.707 5.046 4.340 -0.002 0.000 0.268 331 L C 0.069 176.957 176.870 0.031 0.000 1.158 331 L CA -0.734 54.198 54.840 0.152 0.000 0.819 331 L CB 1.078 43.251 42.059 0.190 0.000 1.112 331 L HN 0.710 nan 8.230 nan 0.000 0.458 332 V N -0.284 119.649 119.914 0.033 0.000 3.158 332 V HA 0.842 4.961 4.120 -0.002 0.000 0.311 332 V C 0.290 176.341 176.094 -0.071 0.000 1.181 332 V CA -0.684 61.591 62.300 -0.041 0.000 1.054 332 V CB 1.443 33.250 31.823 -0.026 0.000 1.085 332 V HN 1.015 nan 8.190 nan 0.000 0.446 333 A N 0.739 123.428 122.820 -0.218 0.000 2.415 333 A HA -0.165 4.154 4.320 -0.002 0.000 0.292 333 A C 0.338 177.778 177.584 -0.239 0.000 1.452 333 A CA 1.233 53.060 52.037 -0.351 0.000 0.750 333 A CB -2.612 16.323 19.000 -0.108 0.000 1.099 333 A HN 2.293 nan 8.150 nan 0.000 0.391 334 Y N -3.023 117.289 120.300 0.021 0.000 3.825 334 Y HA -0.146 4.402 4.550 -0.004 0.000 0.221 334 Y C 2.010 177.936 175.900 0.044 0.000 1.195 334 Y CA 1.718 59.832 58.100 0.023 0.000 1.699 334 Y CB -1.893 36.576 38.460 0.015 0.000 1.531 334 Y HN 2.423 nan 8.280 nan 0.000 0.640 335 G N -1.186 107.692 108.800 0.130 0.000 2.179 335 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.260 335 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.260 335 G C 1.030 176.018 174.900 0.146 0.000 0.977 335 G CA 0.429 45.613 45.100 0.139 0.000 0.641 335 G HN 0.510 nan 8.290 nan 0.000 0.533 336 N N 0.737 119.524 118.700 0.146 0.000 2.416 336 N HA 0.128 4.867 4.740 -0.002 0.000 0.177 336 N C 1.322 176.940 175.510 0.181 0.000 1.036 336 N CA 1.204 54.342 53.050 0.148 0.000 0.901 336 N CB 0.398 38.967 38.487 0.136 0.000 0.976 336 N HN 0.664 nan 8.380 nan 0.000 0.444 337 G N -0.324 108.587 108.800 0.184 0.000 2.685 337 G HA2 0.595 4.554 3.960 -0.002 0.000 0.298 337 G HA3 0.595 4.554 3.960 -0.002 0.000 0.298 337 G C -1.774 173.294 174.900 0.280 0.000 1.277 337 G CA -0.405 44.840 45.100 0.242 0.000 0.986 337 G HN 0.073 nan 8.290 nan 0.000 0.487 338 F N 0.780 120.785 119.950 0.091 0.000 2.730 338 F HA 0.529 5.054 4.527 -0.003 0.000 0.335 338 F C -0.912 174.938 175.800 0.083 0.000 1.212 338 F CA -0.938 57.110 58.000 0.081 0.000 1.016 338 F CB 1.333 40.369 39.000 0.061 0.000 1.290 338 F HN 0.411 nan 8.300 nan 0.000 0.495 339 I N 6.148 126.560 120.570 -0.263 0.000 2.353 339 I HA 0.348 4.517 4.170 -0.002 0.000 0.293 339 I C 0.147 176.102 176.117 -0.270 0.000 0.992 339 I CA -0.193 61.046 61.300 -0.102 0.000 1.268 339 I CB 1.301 39.330 38.000 0.048 0.000 1.387 339 I HN 0.752 nan 8.210 nan 0.000 0.478 340 T N 3.519 118.073 114.554 -0.000 0.000 2.910 340 T HA 0.225 4.574 4.350 -0.002 0.000 0.293 340 T C 1.116 175.809 174.700 -0.011 0.000 1.015 340 T CA -0.444 61.668 62.100 0.020 0.000 1.094 340 T CB 1.342 70.309 68.868 0.166 0.000 0.968 340 T HN 0.796 nan 8.240 nan 0.000 0.521 341 R N 0.768 121.149 120.500 -0.199 0.000 2.096 341 R HA -0.126 4.213 4.340 -0.002 0.000 0.235 341 R C 2.043 178.236 176.300 -0.178 0.000 1.127 341 R CA 1.587 57.421 56.100 -0.444 0.000 0.968 341 R CB -0.258 29.560 30.300 -0.804 0.000 0.861 341 R HN 0.795 nan 8.270 nan 0.000 0.440 342 E N -0.268 119.896 120.200 -0.059 0.000 2.110 342 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 342 E C 1.411 178.075 176.600 0.107 0.000 0.988 342 E CA 1.128 57.538 56.400 0.017 0.000 0.804 342 E CB -0.297 29.430 29.700 0.046 0.000 0.745 342 E HN 0.342 nan 8.360 nan 0.000 0.458 343 F N 0.327 120.276 119.950 -0.001 0.000 2.186 343 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 343 F C 1.598 177.416 175.800 0.029 0.000 1.090 343 F CA 1.031 59.045 58.000 0.025 0.000 1.307 343 F CB -0.206 38.816 39.000 0.036 0.000 1.019 343 F HN -0.009 nan 8.300 nan 0.000 0.489 344 L N -0.110 121.022 121.223 -0.151 0.000 2.201 344 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 344 L C 2.358 179.152 176.870 -0.126 0.000 1.105 344 L CA 1.192 55.909 54.840 -0.206 0.000 0.775 344 L CB -0.576 41.485 42.059 0.003 0.000 0.913 344 L HN 0.063 nan 8.230 nan 0.000 0.440 345 K N -0.198 120.159 120.400 -0.073 0.000 2.167 345 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 345 K C 2.313 178.892 176.600 -0.035 0.000 1.052 345 K CA 1.352 57.617 56.287 -0.037 0.000 0.956 345 K CB 0.018 32.501 32.500 -0.028 0.000 0.735 345 K HN 0.310 nan 8.250 nan 0.000 0.451 346 S N 0.664 116.340 115.700 -0.040 0.000 2.474 346 S HA -0.052 4.417 4.470 -0.002 0.000 0.235 346 S C 0.901 175.476 174.600 -0.043 0.000 0.997 346 S CA 0.147 58.344 58.200 -0.005 0.000 0.949 346 S CB -0.248 63.002 63.200 0.082 0.000 0.766 346 S HN -0.037 nan 8.310 nan 0.000 0.517 347 L N 2.648 123.790 121.223 -0.134 0.000 2.483 347 L HA 0.241 4.580 4.340 -0.002 0.000 0.277 347 L C 0.791 177.668 176.870 0.011 0.000 1.248 347 L CA 0.370 55.149 54.840 -0.101 0.000 0.825 347 L CB -0.110 41.873 42.059 -0.128 0.000 1.096 347 L HN 0.487 nan 8.230 nan 0.000 0.512 348 R N 0.592 121.132 120.500 0.068 0.000 2.457 348 R HA 0.431 4.770 4.340 -0.002 0.000 0.284 348 R C -0.525 175.849 176.300 0.124 0.000 1.024 348 R CA -0.702 55.450 56.100 0.087 0.000 1.025 348 R CB 0.176 30.524 30.300 0.080 0.000 1.063 348 R HN 0.320 nan 8.270 nan 0.000 0.493 349 K N 2.462 122.885 120.400 0.037 0.000 2.561 349 K HA -0.017 4.302 4.320 -0.002 0.000 0.280 349 K C -1.642 174.891 176.600 -0.113 0.000 0.975 349 K CA -0.648 55.618 56.287 -0.035 0.000 1.024 349 K CB 0.371 32.842 32.500 -0.048 0.000 0.883 349 K HN 0.614 nan 8.250 nan 0.000 0.496 350 P HA 0.041 nan 4.420 nan 0.000 0.268 350 P C 0.331 177.466 177.300 -0.275 0.000 1.329 350 P CA 0.186 63.116 63.100 -0.283 0.000 0.899 350 P CB 0.223 31.725 31.700 -0.330 0.000 1.378 351 F N 1.277 121.193 119.950 -0.056 0.000 2.171 351 F HA -0.156 4.371 4.527 0.000 0.000 0.300 351 F C 2.524 178.317 175.800 -0.011 0.000 1.090 351 F CA 1.443 59.431 58.000 -0.021 0.000 1.293 351 F CB -1.634 37.348 39.000 -0.030 0.000 1.013 351 F HN 0.131 nan 8.300 nan 0.000 0.486 352 C N -1.151 118.224 119.300 0.124 0.000 2.511 352 C HA 0.016 4.475 4.460 -0.002 0.000 0.277 352 C C 1.460 176.473 174.990 0.039 0.000 1.451 352 C CA -0.064 58.986 59.018 0.054 0.000 1.735 352 C CB -1.311 26.441 27.740 0.020 0.000 1.704 352 C HN 0.305 nan 8.230 nan 0.000 0.571 353 D N 0.689 121.104 120.400 0.026 0.000 2.398 353 D HA 0.248 4.887 4.640 -0.002 0.000 0.210 353 D C 1.836 178.156 176.300 0.034 0.000 1.094 353 D CA 0.214 54.221 54.000 0.012 0.000 0.839 353 D CB 0.097 40.880 40.800 -0.028 0.000 0.963 353 D HN 0.547 nan 8.370 nan 0.000 0.506 354 I N 0.252 120.869 120.570 0.078 0.000 2.206 354 I HA -0.165 4.004 4.170 -0.002 0.000 0.239 354 I C 2.070 178.246 176.117 0.098 0.000 1.078 354 I CA 0.800 62.175 61.300 0.125 0.000 1.367 354 I CB -0.105 38.029 38.000 0.223 0.000 1.078 354 I HN -0.069 nan 8.210 nan 0.000 0.413 355 M N 0.099 119.773 119.600 0.123 0.000 2.288 355 M HA -0.084 4.395 4.480 -0.002 0.000 0.266 355 M C 2.134 178.573 176.300 0.231 0.000 1.072 355 M CA 1.276 56.659 55.300 0.138 0.000 1.132 355 M CB -1.237 31.504 32.600 0.235 0.000 1.386 355 M HN 0.099 nan 8.290 nan 0.000 0.432 356 E N 0.907 121.237 120.200 0.216 0.000 2.097 356 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 356 E C -0.880 175.822 176.600 0.170 0.000 1.000 356 E CA 1.836 58.364 56.400 0.213 0.000 0.804 356 E CB -1.311 28.447 29.700 0.097 0.000 0.740 356 E HN 0.244 nan 8.360 nan 0.000 0.454 357 P HA -0.081 nan 4.420 nan 0.000 0.219 357 P C 0.718 178.036 177.300 0.031 0.000 1.150 357 P CA 1.536 64.660 63.100 0.039 0.000 0.814 357 P CB 0.110 31.797 31.700 -0.022 0.000 0.787 358 K N -1.657 118.709 120.400 -0.057 0.000 2.155 358 K HA -0.009 4.310 4.320 -0.002 0.000 0.203 358 K C 1.683 178.285 176.600 0.004 0.000 1.052 358 K CA 1.107 57.314 56.287 -0.133 0.000 0.948 358 K CB -0.965 31.332 32.500 -0.338 0.000 0.728 358 K HN 0.071 nan 8.250 nan 0.000 0.448 359 F N 1.532 121.510 119.950 0.046 0.000 2.146 359 F HA -0.178 4.347 4.527 -0.002 0.000 0.298 359 F C 2.160 178.008 175.800 0.080 0.000 1.096 359 F CA 1.407 59.446 58.000 0.064 0.000 1.275 359 F CB -0.257 38.766 39.000 0.038 0.000 1.008 359 F HN 0.140 nan 8.300 nan 0.000 0.480 360 D N -0.340 120.219 120.400 0.264 0.000 2.097 360 D HA -0.248 4.391 4.640 -0.002 0.000 0.195 360 D C 2.249 178.642 176.300 0.155 0.000 0.989 360 D CA 1.217 55.322 54.000 0.174 0.000 0.827 360 D CB -0.293 40.588 40.800 0.135 0.000 0.966 360 D HN 0.270 nan 8.370 nan 0.000 0.456 361 F N 1.558 121.533 119.950 0.042 0.000 2.134 361 F HA -0.117 4.408 4.527 -0.002 0.000 0.299 361 F C 2.153 178.002 175.800 0.082 0.000 1.097 361 F CA 1.838 59.862 58.000 0.039 0.000 1.264 361 F CB -0.428 38.560 39.000 -0.021 0.000 1.001 361 F HN -0.032 nan 8.300 nan 0.000 0.479 362 A N 0.634 123.577 122.820 0.205 0.000 1.933 362 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 362 A C 2.164 179.797 177.584 0.081 0.000 1.175 362 A CA 1.819 53.943 52.037 0.145 0.000 0.628 362 A CB -0.677 18.407 19.000 0.140 0.000 0.814 362 A HN 0.430 nan 8.150 nan 0.000 0.444 363 M N -0.141 119.511 119.600 0.086 0.000 2.080 363 M HA -0.145 4.334 4.480 -0.002 0.000 0.260 363 M C 1.930 178.225 176.300 -0.009 0.000 1.068 363 M CA 1.826 57.164 55.300 0.064 0.000 1.109 363 M CB -1.290 31.356 32.600 0.077 0.000 1.342 363 M HN 0.397 nan 8.290 nan 0.000 0.405 364 K N -0.780 119.578 120.400 -0.070 0.000 2.001 364 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 364 K C 1.906 178.403 176.600 -0.172 0.000 1.048 364 K CA 1.283 57.496 56.287 -0.123 0.000 0.932 364 K CB -0.519 31.890 32.500 -0.151 0.000 0.715 364 K HN 0.100 nan 8.250 nan 0.000 0.437 365 F N 2.490 122.172 119.950 -0.447 0.000 2.120 365 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 365 F C 1.473 177.137 175.800 -0.227 0.000 1.095 365 F CA 1.745 59.487 58.000 -0.429 0.000 1.249 365 F CB -0.212 38.417 39.000 -0.619 0.000 0.995 365 F HN 0.109 nan 8.300 nan 0.000 0.480 366 N N -0.303 118.401 118.700 0.008 0.000 2.396 366 N HA -0.080 4.659 4.740 -0.002 0.000 0.180 366 N C 1.832 177.284 175.510 -0.096 0.000 1.028 366 N CA 0.513 53.556 53.050 -0.013 0.000 0.893 366 N CB -0.230 38.301 38.487 0.073 0.000 0.967 366 N HN 0.354 nan 8.380 nan 0.000 0.440 367 A N 1.016 123.767 122.820 -0.115 0.000 2.067 367 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 367 A C 1.926 179.417 177.584 -0.157 0.000 1.158 367 A CA 0.720 52.694 52.037 -0.106 0.000 0.661 367 A CB -0.411 18.537 19.000 -0.087 0.000 0.801 367 A HN 0.216 nan 8.150 nan 0.000 0.452 368 L N -0.986 120.077 121.223 -0.267 0.000 2.465 368 L HA -0.048 4.291 4.340 -0.002 0.000 0.224 368 L C 0.261 176.951 176.870 -0.300 0.000 1.145 368 L CA 0.324 54.969 54.840 -0.325 0.000 0.834 368 L CB -0.546 41.207 42.059 -0.511 0.000 0.944 368 L HN 0.322 nan 8.230 nan 0.000 0.451 369 E N 0.456 120.526 120.200 -0.217 0.000 2.476 369 E HA -0.203 4.146 4.350 -0.002 0.000 0.251 369 E C -0.041 176.485 176.600 -0.123 0.000 1.130 369 E CA 0.556 56.886 56.400 -0.117 0.000 0.736 369 E CB -1.939 27.741 29.700 -0.034 0.000 1.298 369 E HN 0.453 nan 8.360 nan 0.000 0.400 370 L N 0.837 121.919 121.223 -0.235 0.000 2.473 370 L HA 0.109 4.448 4.340 -0.002 0.000 0.268 370 L C 1.149 178.007 176.870 -0.020 0.000 1.215 370 L CA 0.309 55.034 54.840 -0.192 0.000 0.823 370 L CB 0.272 42.159 42.059 -0.287 0.000 1.099 370 L HN 0.098 nan 8.230 nan 0.000 0.483 371 D N -1.542 118.877 120.400 0.031 0.000 2.497 371 D HA 0.144 4.783 4.640 -0.002 0.000 0.243 371 D C 0.197 176.469 176.300 -0.047 0.000 1.039 371 D CA -0.666 53.351 54.000 0.030 0.000 1.052 371 D CB 0.693 41.519 40.800 0.043 0.000 1.344 371 D HN 0.331 nan 8.370 nan 0.000 0.553 372 D N -0.569 119.811 120.400 -0.033 0.000 2.228 372 D HA -0.178 4.461 4.640 -0.002 0.000 0.203 372 D C 1.807 177.721 176.300 -0.643 0.000 0.988 372 D CA 1.851 55.759 54.000 -0.155 0.000 0.864 372 D CB -0.099 40.867 40.800 0.276 0.000 0.928 372 D HN 0.488 nan 8.370 nan 0.000 0.469 373 S N 0.506 115.723 115.700 -0.805 0.000 2.387 373 S HA -0.115 4.354 4.470 -0.002 0.000 0.226 373 S C 1.509 175.794 174.600 -0.525 0.000 1.026 373 S CA 0.699 58.265 58.200 -1.057 0.000 0.972 373 S CB 0.064 62.815 63.200 -0.749 0.000 0.814 373 S HN 0.070 nan 8.310 nan 0.000 0.477 374 D N 2.129 122.410 120.400 -0.198 0.000 2.084 374 D HA 0.028 4.667 4.640 -0.002 0.000 0.196 374 D C 2.101 178.371 176.300 -0.051 0.000 0.985 374 D CA 1.263 55.237 54.000 -0.043 0.000 0.826 374 D CB -0.407 40.417 40.800 0.039 0.000 0.978 374 D HN 0.424 nan 8.370 nan 0.000 0.456 375 I N 1.819 122.338 120.570 -0.084 0.000 2.208 375 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 375 I C 2.741 178.856 176.117 -0.003 0.000 1.097 375 I CA 1.325 62.646 61.300 0.036 0.000 1.363 375 I CB -0.442 37.589 38.000 0.051 0.000 1.051 375 I HN 0.018 nan 8.210 nan 0.000 0.413 376 S N 1.622 117.104 115.700 -0.363 0.000 2.359 376 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 376 S C 2.020 176.717 174.600 0.163 0.000 1.035 376 S CA 1.192 59.280 58.200 -0.187 0.000 1.018 376 S CB -0.972 62.078 63.200 -0.251 0.000 0.876 376 S HN 0.436 nan 8.310 nan 0.000 0.448 377 L N -0.587 120.668 121.223 0.054 0.000 2.093 377 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 377 L C 2.554 179.557 176.870 0.222 0.000 1.085 377 L CA 1.592 56.501 54.840 0.114 0.000 0.755 377 L CB -0.592 41.464 42.059 -0.004 0.000 0.904 377 L HN 0.297 nan 8.230 nan 0.000 0.435 378 F N 0.293 120.302 119.950 0.100 0.000 2.102 378 F HA -0.193 4.332 4.527 -0.002 0.000 0.298 378 F C 2.299 178.196 175.800 0.163 0.000 1.105 378 F CA 1.494 59.583 58.000 0.149 0.000 1.239 378 F CB -0.316 38.787 39.000 0.171 0.000 0.991 378 F HN -0.276 nan 8.300 nan 0.000 0.474 379 V N 0.458 120.504 119.914 0.220 0.000 2.343 379 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 379 V C 2.709 178.923 176.094 0.200 0.000 1.051 379 V CA 1.814 64.183 62.300 0.115 0.000 1.036 379 V CB -1.543 30.330 31.823 0.082 0.000 0.654 379 V HN 0.482 nan 8.190 nan 0.000 0.451 380 A N -0.186 122.854 122.820 0.365 0.000 1.933 380 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 380 A C 2.416 180.070 177.584 0.117 0.000 1.175 380 A CA 1.938 54.158 52.037 0.304 0.000 0.628 380 A CB -0.671 18.481 19.000 0.253 0.000 0.814 380 A HN 0.566 nan 8.150 nan 0.000 0.444 381 A N 0.162 123.020 122.820 0.063 0.000 1.902 381 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 381 A C 2.094 179.653 177.584 -0.043 0.000 1.181 381 A CA 1.456 53.502 52.037 0.016 0.000 0.623 381 A CB -0.627 18.377 19.000 0.007 0.000 0.818 381 A HN 0.494 nan 8.150 nan 0.000 0.443 382 I N -0.192 120.289 120.570 -0.149 0.000 2.151 382 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 382 I C 2.309 178.425 176.117 -0.003 0.000 1.080 382 I CA 1.693 62.914 61.300 -0.132 0.000 1.339 382 I CB -0.399 37.486 38.000 -0.192 0.000 1.039 382 I HN 0.343 nan 8.210 nan 0.000 0.409 383 I N 0.016 120.610 120.570 0.040 0.000 2.233 383 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 383 I C 1.232 177.427 176.117 0.130 0.000 1.093 383 I CA 0.695 62.045 61.300 0.084 0.000 1.380 383 I CB -0.350 37.679 38.000 0.048 0.000 1.067 383 I HN 0.246 nan 8.210 nan 0.000 0.413 384 C N 1.995 121.366 119.300 0.117 0.000 3.025 384 C HA 0.236 4.695 4.460 -0.002 0.000 0.547 384 C C 0.699 175.747 174.990 0.097 0.000 1.058 384 C CA -1.103 57.999 59.018 0.140 0.000 1.164 384 C CB -1.857 25.962 27.740 0.131 0.000 1.405 384 C HN 0.481 nan 8.230 nan 0.000 0.610 385 C N 1.217 120.571 119.300 0.090 0.000 2.281 385 C HA 0.601 5.060 4.460 -0.002 0.000 0.325 385 C C 1.731 176.751 174.990 0.051 0.000 1.282 385 C CA -0.065 58.990 59.018 0.061 0.000 1.640 385 C CB -0.023 27.749 27.740 0.052 0.000 2.288 385 C HN 0.920 nan 8.230 nan 0.000 0.507 386 G N 2.740 111.564 108.800 0.039 0.000 2.744 386 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.211 386 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.211 386 G C 0.540 175.444 174.900 0.006 0.000 1.143 386 G CA 0.454 45.571 45.100 0.027 0.000 0.788 386 G HN 0.853 nan 8.290 nan 0.000 0.534 387 D N 0.263 120.662 120.400 -0.002 0.000 2.319 387 D HA 0.088 4.727 4.640 -0.002 0.000 0.230 387 D C 0.805 177.061 176.300 -0.074 0.000 1.094 387 D CA -0.095 53.889 54.000 -0.026 0.000 0.856 387 D CB 0.295 41.085 40.800 -0.016 0.000 0.915 387 D HN -0.044 nan 8.370 nan 0.000 0.517 388 R N 1.689 122.138 120.500 -0.086 0.000 2.347 388 R HA 0.257 4.596 4.340 -0.002 0.000 0.304 388 R C -2.329 173.827 176.300 -0.239 0.000 1.072 388 R CA -2.264 53.703 56.100 -0.222 0.000 0.980 388 R CB -0.564 29.668 30.300 -0.114 0.000 0.986 388 R HN 0.014 nan 8.270 nan 0.000 0.448 389 P HA -0.064 nan 4.420 nan 0.000 0.263 389 P C 0.212 177.467 177.300 -0.075 0.000 1.175 389 P CA 0.746 63.729 63.100 -0.195 0.000 0.761 389 P CB 0.433 32.012 31.700 -0.201 0.000 0.794 390 G N 2.686 111.476 108.800 -0.017 0.000 2.369 390 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.286 390 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.286 390 G C -0.304 174.608 174.900 0.020 0.000 0.938 390 G CA -0.236 44.873 45.100 0.015 0.000 1.271 390 G HN 0.415 nan 8.290 nan 0.000 0.488 391 L N -0.315 120.911 121.223 0.006 0.000 2.360 391 L HA 0.500 4.839 4.340 -0.002 0.000 0.271 391 L C 1.497 178.371 176.870 0.006 0.000 1.057 391 L CA -1.462 53.385 54.840 0.010 0.000 0.803 391 L CB 1.158 43.222 42.059 0.008 0.000 1.207 391 L HN 0.156 nan 8.230 nan 0.000 0.445 392 L N 1.498 122.721 121.223 -0.001 0.000 1.972 392 L HA 0.010 4.349 4.340 -0.002 0.000 0.209 392 L C 1.081 177.947 176.870 -0.005 0.000 1.125 392 L CA 1.214 56.050 54.840 -0.007 0.000 0.784 392 L CB -0.628 41.420 42.059 -0.018 0.000 0.902 392 L HN 0.562 nan 8.230 nan 0.000 0.444 393 N N 0.031 118.723 118.700 -0.014 0.000 3.027 393 N HA -0.023 4.716 4.740 -0.002 0.000 0.309 393 N C 1.071 176.602 175.510 0.034 0.000 1.222 393 N CA 0.008 53.059 53.050 0.003 0.000 1.187 393 N CB 0.099 38.569 38.487 -0.027 0.000 1.458 393 N HN 0.164 nan 8.380 nan 0.000 0.535 394 V N 0.975 120.905 119.914 0.027 0.000 2.982 394 V HA -0.083 4.036 4.120 -0.002 0.000 0.265 394 V C 1.658 177.776 176.094 0.041 0.000 1.122 394 V CA 2.193 64.510 62.300 0.030 0.000 1.143 394 V CB -0.540 31.292 31.823 0.016 0.000 0.726 394 V HN 0.600 nan 8.190 nan 0.000 0.507 395 G N -2.068 106.764 108.800 0.053 0.000 2.545 395 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.212 395 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.212 395 G C 1.531 176.471 174.900 0.067 0.000 1.144 395 G CA 0.549 45.679 45.100 0.049 0.000 0.813 395 G HN 0.615 nan 8.290 nan 0.000 0.531 396 H N 0.679 119.748 119.070 -0.001 0.000 2.462 396 H HA 0.162 4.717 4.556 -0.002 0.000 0.292 396 H C 2.350 177.681 175.328 0.006 0.000 1.049 396 H CA 0.662 56.710 56.048 -0.001 0.000 1.334 396 H CB 0.167 29.922 29.762 -0.011 0.000 1.404 396 H HN 0.310 nan 8.280 nan 0.000 0.544 397 I N 0.543 121.199 120.570 0.143 0.000 2.286 397 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 397 I C 2.252 178.397 176.117 0.047 0.000 1.104 397 I CA 0.867 62.229 61.300 0.103 0.000 1.397 397 I CB -0.230 37.823 38.000 0.089 0.000 1.072 397 I HN 0.233 nan 8.210 nan 0.000 0.417 398 E N 1.106 121.324 120.200 0.031 0.000 2.097 398 E HA -0.277 4.072 4.350 -0.002 0.000 0.196 398 E C 2.046 178.644 176.600 -0.003 0.000 1.000 398 E CA 1.382 57.793 56.400 0.018 0.000 0.804 398 E CB -0.033 29.675 29.700 0.014 0.000 0.740 398 E HN 0.333 nan 8.360 nan 0.000 0.454 399 K N 0.885 121.256 120.400 -0.049 0.000 1.987 399 K HA -0.182 4.137 4.320 -0.002 0.000 0.216 399 K C 2.233 178.805 176.600 -0.047 0.000 1.051 399 K CA 2.050 58.288 56.287 -0.082 0.000 0.942 399 K CB -0.388 31.991 32.500 -0.201 0.000 0.722 399 K HN 0.253 nan 8.250 nan 0.000 0.444 400 M N 0.261 119.829 119.600 -0.053 0.000 2.435 400 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 400 M C 2.111 178.439 176.300 0.046 0.000 1.065 400 M CA 1.769 57.073 55.300 0.006 0.000 1.076 400 M CB -0.468 32.154 32.600 0.036 0.000 1.403 400 M HN 0.173 nan 8.290 nan 0.000 0.454 401 Q N 1.499 121.329 119.800 0.049 0.000 2.020 401 Q HA -0.215 4.124 4.340 -0.002 0.000 0.198 401 Q C 2.054 178.106 176.000 0.086 0.000 0.974 401 Q CA 1.989 57.834 55.803 0.071 0.000 0.829 401 Q CB -0.090 28.686 28.738 0.064 0.000 0.894 401 Q HN 0.566 nan 8.270 nan 0.000 0.433 402 E N -0.033 120.208 120.200 0.067 0.000 2.204 402 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 402 E C 1.669 178.333 176.600 0.107 0.000 0.990 402 E CA 1.715 58.161 56.400 0.077 0.000 0.821 402 E CB -0.706 29.012 29.700 0.030 0.000 0.750 402 E HN 0.508 nan 8.360 nan 0.000 0.477 403 G N 0.601 109.457 108.800 0.092 0.000 2.404 403 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.214 403 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.214 403 G C 1.746 176.723 174.900 0.129 0.000 1.189 403 G CA 0.861 46.036 45.100 0.125 0.000 0.789 403 G HN 0.326 nan 8.290 nan 0.000 0.533 404 I N 0.274 120.904 120.570 0.099 0.000 2.127 404 I HA -0.177 3.992 4.170 -0.002 0.000 0.241 404 I C 2.820 179.012 176.117 0.124 0.000 1.075 404 I CA 0.592 61.947 61.300 0.093 0.000 1.334 404 I CB -0.345 37.709 38.000 0.090 0.000 1.040 404 I HN 0.017 nan 8.210 nan 0.000 0.405 405 V N 0.495 120.508 119.914 0.165 0.000 2.324 405 V HA -0.388 3.731 4.120 -0.002 0.000 0.250 405 V C 2.457 178.650 176.094 0.166 0.000 1.060 405 V CA 2.368 64.815 62.300 0.244 0.000 1.042 405 V CB -0.889 31.102 31.823 0.280 0.000 0.650 405 V HN 0.545 nan 8.190 nan 0.000 0.450 406 H N -0.670 118.411 119.070 0.018 0.000 2.293 406 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 406 H C 2.320 177.605 175.328 -0.072 0.000 1.082 406 H CA 2.029 58.043 56.048 -0.057 0.000 1.308 406 H CB 0.144 29.894 29.762 -0.020 0.000 1.375 406 H HN 0.265 nan 8.280 nan 0.000 0.495 407 V N 1.846 121.686 119.914 -0.122 0.000 2.282 407 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 407 V C 2.916 178.970 176.094 -0.067 0.000 1.057 407 V CA 1.833 64.038 62.300 -0.157 0.000 1.032 407 V CB -0.832 30.956 31.823 -0.058 0.000 0.645 407 V HN 0.444 nan 8.190 nan 0.000 0.447 408 L N -0.347 120.879 121.223 0.006 0.000 1.971 408 L HA -0.263 4.076 4.340 -0.002 0.000 0.215 408 L C 2.904 179.757 176.870 -0.029 0.000 1.072 408 L CA 2.145 57.036 54.840 0.085 0.000 0.758 408 L CB -0.519 41.682 42.059 0.236 0.000 0.889 408 L HN 0.301 nan 8.230 nan 0.000 0.433 409 R N 0.038 120.306 120.500 -0.386 0.000 2.112 409 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 409 R C 2.243 178.365 176.300 -0.295 0.000 1.137 409 R CA 1.979 57.605 56.100 -0.789 0.000 0.944 409 R CB -0.648 28.958 30.300 -1.157 0.000 0.857 409 R HN 0.440 nan 8.270 nan 0.000 0.435 410 L N -1.196 119.897 121.223 -0.216 0.000 2.027 410 L HA -0.190 4.149 4.340 -0.002 0.000 0.206 410 L C 2.611 179.437 176.870 -0.073 0.000 1.074 410 L CA 1.685 56.440 54.840 -0.141 0.000 0.745 410 L CB -0.828 41.114 42.059 -0.194 0.000 0.898 410 L HN 0.354 nan 8.230 nan 0.000 0.433 411 H N 0.639 119.644 119.070 -0.108 0.000 2.289 411 H HA -0.208 4.347 4.556 -0.002 0.000 0.296 411 H C 2.224 177.545 175.328 -0.012 0.000 1.091 411 H CA 2.011 58.025 56.048 -0.057 0.000 1.274 411 H CB -0.140 29.598 29.762 -0.039 0.000 1.364 411 H HN 0.125 nan 8.280 nan 0.000 0.490 412 L N -0.029 121.237 121.223 0.072 0.000 2.083 412 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 412 L C 2.632 179.523 176.870 0.035 0.000 1.083 412 L CA 1.531 56.434 54.840 0.107 0.000 0.752 412 L CB -0.472 41.684 42.059 0.162 0.000 0.899 412 L HN 0.459 nan 8.230 nan 0.000 0.433 413 Q N -0.564 119.223 119.800 -0.022 0.000 2.226 413 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 413 Q C 2.334 178.288 176.000 -0.077 0.000 0.975 413 Q CA 1.798 57.577 55.803 -0.040 0.000 0.866 413 Q CB 0.010 28.718 28.738 -0.051 0.000 0.915 413 Q HN 0.644 nan 8.270 nan 0.000 0.440 414 S N -0.888 114.735 115.700 -0.128 0.000 2.475 414 S HA -0.010 4.459 4.470 -0.002 0.000 0.224 414 S C 1.489 175.961 174.600 -0.213 0.000 1.042 414 S CA 0.275 58.384 58.200 -0.152 0.000 0.935 414 S CB -0.171 62.938 63.200 -0.150 0.000 0.801 414 S HN 0.328 nan 8.310 nan 0.000 0.509 415 N N 0.874 119.390 118.700 -0.306 0.000 2.300 415 N HA -0.061 4.678 4.740 -0.002 0.000 0.179 415 N C -0.241 174.916 175.510 -0.589 0.000 1.016 415 N CA 0.755 53.543 53.050 -0.437 0.000 0.876 415 N CB 0.094 38.258 38.487 -0.539 0.000 0.979 415 N HN 0.495 nan 8.380 nan 0.000 0.432 416 H N -0.566 118.424 119.070 -0.132 0.000 2.535 416 H HA 0.233 4.788 4.556 -0.002 0.000 0.232 416 H C -1.791 173.486 175.328 -0.085 0.000 1.405 416 H CA -1.293 54.699 56.048 -0.093 0.000 1.224 416 H CB 1.323 31.038 29.762 -0.077 0.000 1.763 416 H HN 0.290 nan 8.280 nan 0.000 0.529 417 P HA -0.170 nan 4.420 nan 0.000 0.221 417 P C 0.451 177.722 177.300 -0.050 0.000 1.145 417 P CA 1.221 64.289 63.100 -0.054 0.000 0.795 417 P CB 0.673 32.328 31.700 -0.074 0.000 0.775 418 D N -0.709 119.670 120.400 -0.034 0.000 2.333 418 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 418 D C 0.449 176.727 176.300 -0.037 0.000 0.984 418 D CA 0.807 54.784 54.000 -0.038 0.000 0.873 418 D CB -0.295 40.489 40.800 -0.027 0.000 0.935 418 D HN 0.143 nan 8.370 nan 0.000 0.521 419 D N 0.766 121.160 120.400 -0.010 0.000 2.564 419 D HA 0.149 4.788 4.640 -0.002 0.000 0.226 419 D C 1.570 177.841 176.300 -0.047 0.000 1.149 419 D CA -0.266 53.724 54.000 -0.017 0.000 0.994 419 D CB 0.001 40.802 40.800 0.002 0.000 1.029 419 D HN 0.044 nan 8.370 nan 0.000 0.517 420 I N 0.933 121.413 120.570 -0.150 0.000 2.194 420 I HA -0.280 3.889 4.170 -0.002 0.000 0.246 420 I C 1.038 176.986 176.117 -0.281 0.000 1.093 420 I CA 1.057 62.170 61.300 -0.311 0.000 1.355 420 I CB -0.118 37.520 38.000 -0.603 0.000 1.046 420 I HN 0.252 nan 8.210 nan 0.000 0.413 421 F N 0.049 120.021 119.950 0.035 0.000 2.819 421 F HA 0.154 4.680 4.527 -0.002 0.000 0.294 421 F C 1.331 177.152 175.800 0.035 0.000 1.166 421 F CA -0.357 57.672 58.000 0.048 0.000 1.374 421 F CB -0.304 38.711 39.000 0.025 0.000 0.956 421 F HN -0.060 nan 8.300 nan 0.000 0.509 422 L N -0.105 121.213 121.223 0.158 0.000 2.042 422 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 422 L C 2.332 179.278 176.870 0.125 0.000 1.076 422 L CA 1.823 56.702 54.840 0.065 0.000 0.749 422 L CB -0.894 41.155 42.059 -0.017 0.000 0.893 422 L HN 0.249 nan 8.230 nan 0.000 0.432 423 F N 1.929 121.920 119.950 0.067 0.000 2.069 423 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 423 F C -0.550 175.314 175.800 0.107 0.000 1.113 423 F CA 1.641 59.696 58.000 0.093 0.000 1.214 423 F CB -1.835 37.234 39.000 0.114 0.000 0.978 423 F HN 0.188 nan 8.300 nan 0.000 0.474 424 P HA -0.164 nan 4.420 nan 0.000 0.221 424 P C 1.096 178.319 177.300 -0.129 0.000 1.150 424 P CA 1.681 64.667 63.100 -0.190 0.000 0.800 424 P CB -0.197 31.477 31.700 -0.043 0.000 0.787 425 K N -0.376 119.995 120.400 -0.049 0.000 2.155 425 K HA 0.013 4.332 4.320 -0.002 0.000 0.203 425 K C 2.255 178.820 176.600 -0.059 0.000 1.052 425 K CA 0.808 57.065 56.287 -0.051 0.000 0.948 425 K CB -0.387 32.087 32.500 -0.043 0.000 0.728 425 K HN 0.186 nan 8.250 nan 0.000 0.448 426 L N 0.440 121.619 121.223 -0.073 0.000 2.156 426 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 426 L C 2.093 179.043 176.870 0.133 0.000 1.095 426 L CA 0.371 55.209 54.840 -0.003 0.000 0.770 426 L CB -0.181 41.886 42.059 0.013 0.000 0.914 426 L HN 0.128 nan 8.230 nan 0.000 0.439 427 L N -0.463 120.709 121.223 -0.084 0.000 2.079 427 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 427 L C 2.651 179.538 176.870 0.028 0.000 1.081 427 L CA 1.666 56.452 54.840 -0.090 0.000 0.752 427 L CB -0.785 41.097 42.059 -0.295 0.000 0.896 427 L HN 0.269 nan 8.230 nan 0.000 0.433 428 Q N -0.486 119.324 119.800 0.016 0.000 2.079 428 Q HA -0.176 4.163 4.340 -0.002 0.000 0.200 428 Q C 2.146 178.235 176.000 0.149 0.000 0.974 428 Q CA 1.102 56.936 55.803 0.052 0.000 0.840 428 Q CB 0.020 28.767 28.738 0.016 0.000 0.898 428 Q HN 0.362 nan 8.270 nan 0.000 0.430 429 K N 0.212 120.741 120.400 0.216 0.000 2.152 429 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 429 K C 2.029 178.918 176.600 0.482 0.000 1.048 429 K CA 1.013 57.541 56.287 0.403 0.000 0.933 429 K CB -0.369 32.415 32.500 0.472 0.000 0.721 429 K HN 0.326 nan 8.250 nan 0.000 0.447 430 M N -0.113 119.733 119.600 0.409 0.000 2.296 430 M HA -0.101 4.378 4.480 -0.002 0.000 0.265 430 M C 2.178 178.574 176.300 0.161 0.000 1.064 430 M CA 1.374 56.836 55.300 0.271 0.000 1.109 430 M CB -0.239 32.447 32.600 0.143 0.000 1.396 430 M HN 0.124 nan 8.290 nan 0.000 0.430 431 A N 0.221 123.126 122.820 0.142 0.000 1.898 431 A HA -0.118 4.201 4.320 -0.002 0.000 0.214 431 A C 1.633 179.281 177.584 0.107 0.000 1.183 431 A CA 1.427 53.518 52.037 0.090 0.000 0.622 431 A CB -0.459 18.577 19.000 0.060 0.000 0.824 431 A HN 0.325 nan 8.150 nan 0.000 0.444 432 D N 0.454 120.958 120.400 0.173 0.000 2.123 432 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 432 D C 1.907 178.277 176.300 0.118 0.000 0.992 432 D CA 1.045 55.165 54.000 0.200 0.000 0.833 432 D CB -0.411 40.609 40.800 0.368 0.000 0.954 432 D HN 0.430 nan 8.370 nan 0.000 0.455 433 L N 0.243 121.519 121.223 0.090 0.000 2.046 433 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 433 L C 2.647 179.530 176.870 0.021 0.000 1.077 433 L CA 0.972 55.756 54.840 -0.093 0.000 0.747 433 L CB -0.267 41.761 42.059 -0.053 0.000 0.896 433 L HN -0.027 nan 8.230 nan 0.000 0.432 434 R N -0.221 120.323 120.500 0.073 0.000 2.091 434 R HA -0.234 4.105 4.340 -0.002 0.000 0.238 434 R C 2.378 178.714 176.300 0.060 0.000 1.136 434 R CA 1.751 57.910 56.100 0.098 0.000 0.959 434 R CB -0.174 30.158 30.300 0.053 0.000 0.856 434 R HN 0.382 nan 8.270 nan 0.000 0.437 435 Q N 0.058 119.874 119.800 0.026 0.000 2.167 435 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 435 Q C 2.077 178.088 176.000 0.018 0.000 0.970 435 Q CA 1.060 56.868 55.803 0.009 0.000 0.855 435 Q CB 0.079 28.825 28.738 0.014 0.000 0.911 435 Q HN 0.297 nan 8.270 nan 0.000 0.438 436 L N -0.195 121.022 121.223 -0.010 0.000 2.056 436 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 436 L C 2.126 178.987 176.870 -0.014 0.000 1.078 436 L CA 1.203 55.992 54.840 -0.086 0.000 0.749 436 L CB -0.353 41.549 42.059 -0.263 0.000 0.901 436 L HN 0.001 nan 8.230 nan 0.000 0.433 437 V N -0.946 119.038 119.914 0.116 0.000 2.343 437 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 437 V C 2.456 178.730 176.094 0.300 0.000 1.051 437 V CA 2.158 64.626 62.300 0.280 0.000 1.036 437 V CB -1.036 31.000 31.823 0.355 0.000 0.654 437 V HN 0.518 nan 8.190 nan 0.000 0.451 438 T N -0.101 114.627 114.554 0.289 0.000 2.684 438 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 438 T C 1.810 176.600 174.700 0.150 0.000 1.036 438 T CA 1.890 64.162 62.100 0.286 0.000 1.148 438 T CB -0.259 68.672 68.868 0.105 0.000 0.863 438 T HN 0.618 nan 8.240 nan 0.000 0.436 439 E N -0.286 119.965 120.200 0.085 0.000 2.150 439 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 439 E C 2.079 178.694 176.600 0.025 0.000 0.985 439 E CA 0.961 57.381 56.400 0.033 0.000 0.814 439 E CB -0.142 29.562 29.700 0.007 0.000 0.752 439 E HN 0.572 nan 8.360 nan 0.000 0.466 440 H N 0.552 119.600 119.070 -0.037 0.000 2.363 440 H HA 0.042 4.597 4.556 -0.002 0.000 0.301 440 H C 1.904 177.210 175.328 -0.038 0.000 1.074 440 H CA 1.642 57.659 56.048 -0.051 0.000 1.354 440 H CB -0.060 29.675 29.762 -0.045 0.000 1.397 440 H HN 0.138 nan 8.280 nan 0.000 0.516 441 A N 0.450 123.262 122.820 -0.014 0.000 1.898 441 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 441 A C 2.367 179.842 177.584 -0.181 0.000 1.181 441 A CA 1.696 53.674 52.037 -0.097 0.000 0.620 441 A CB -0.823 18.255 19.000 0.131 0.000 0.819 441 A HN 0.695 nan 8.150 nan 0.000 0.442 442 Q N -0.809 118.944 119.800 -0.078 0.000 2.096 442 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 442 Q C 1.947 177.857 176.000 -0.151 0.000 0.982 442 Q CA 1.878 57.631 55.803 -0.084 0.000 0.850 442 Q CB -0.280 28.436 28.738 -0.035 0.000 0.901 442 Q HN 0.501 nan 8.270 nan 0.000 0.422 443 L N 0.097 121.210 121.223 -0.184 0.000 2.056 443 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 443 L C 2.208 178.910 176.870 -0.280 0.000 1.078 443 L CA 1.330 56.043 54.840 -0.211 0.000 0.749 443 L CB -0.531 41.416 42.059 -0.187 0.000 0.901 443 L HN 0.130 nan 8.230 nan 0.000 0.433 444 V N -0.592 119.085 119.914 -0.395 0.000 2.407 444 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 444 V C 2.601 178.495 176.094 -0.333 0.000 1.055 444 V CA 1.716 63.775 62.300 -0.402 0.000 1.049 444 V CB -0.556 30.817 31.823 -0.750 0.000 0.662 444 V HN 0.535 nan 8.190 nan 0.000 0.455 445 Q N -0.042 119.568 119.800 -0.317 0.000 2.170 445 Q HA -0.138 4.201 4.340 -0.002 0.000 0.203 445 Q C 1.911 177.809 176.000 -0.170 0.000 0.976 445 Q CA 1.808 57.483 55.803 -0.212 0.000 0.858 445 Q CB -0.355 28.292 28.738 -0.152 0.000 0.907 445 Q HN 0.649 nan 8.270 nan 0.000 0.433 446 I N -0.677 119.781 120.570 -0.186 0.000 2.286 446 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 446 I C 1.893 177.882 176.117 -0.213 0.000 1.104 446 I CA 0.885 62.080 61.300 -0.175 0.000 1.397 446 I CB -0.226 37.669 38.000 -0.175 0.000 1.072 446 I HN 0.213 nan 8.210 nan 0.000 0.417 447 I N 0.738 121.139 120.570 -0.281 0.000 2.226 447 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 447 I C 2.629 178.598 176.117 -0.248 0.000 1.100 447 I CA 1.267 62.349 61.300 -0.364 0.000 1.374 447 I CB -0.399 37.268 38.000 -0.555 0.000 1.057 447 I HN 0.177 nan 8.210 nan 0.000 0.413 448 K N 1.855 122.146 120.400 -0.182 0.000 2.074 448 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 448 K C 2.057 178.606 176.600 -0.084 0.000 1.048 448 K CA 1.950 58.175 56.287 -0.103 0.000 0.926 448 K CB 0.013 32.461 32.500 -0.086 0.000 0.713 448 K HN 0.426 nan 8.250 nan 0.000 0.444 449 K N -0.976 119.366 120.400 -0.096 0.000 2.334 449 K HA 0.015 4.334 4.320 -0.002 0.000 0.195 449 K C 1.327 177.880 176.600 -0.078 0.000 1.045 449 K CA 1.172 57.415 56.287 -0.073 0.000 1.004 449 K CB 0.301 32.762 32.500 -0.064 0.000 0.837 449 K HN 0.059 nan 8.250 nan 0.000 0.510 450 T N -1.856 112.634 114.554 -0.107 0.000 3.105 450 T HA 0.180 4.529 4.350 -0.002 0.000 0.253 450 T C -0.047 174.591 174.700 -0.103 0.000 1.047 450 T CA -0.362 61.677 62.100 -0.102 0.000 0.944 450 T CB 0.199 68.994 68.868 -0.123 0.000 1.016 450 T HN 0.071 nan 8.240 nan 0.000 0.544 451 E N 1.606 121.743 120.200 -0.106 0.000 3.374 451 E HA 0.347 4.696 4.350 -0.002 0.000 0.223 451 E C 1.277 177.852 176.600 -0.042 0.000 1.210 451 E CA -0.117 56.236 56.400 -0.078 0.000 0.987 451 E CB 0.499 30.119 29.700 -0.133 0.000 1.322 451 E HN 0.302 nan 8.360 nan 0.000 0.404 452 S N 1.369 117.054 115.700 -0.025 0.000 2.400 452 S HA -0.264 4.205 4.470 -0.002 0.000 0.234 452 S C 1.598 176.199 174.600 0.002 0.000 1.049 452 S CA 1.711 59.904 58.200 -0.011 0.000 1.039 452 S CB -0.088 63.106 63.200 -0.009 0.000 0.856 452 S HN 0.365 nan 8.310 nan 0.000 0.465 453 D N 1.929 122.334 120.400 0.008 0.000 2.317 453 D HA 0.241 4.880 4.640 -0.002 0.000 0.211 453 D C 0.822 177.145 176.300 0.038 0.000 0.966 453 D CA 0.849 54.859 54.000 0.017 0.000 0.876 453 D CB -0.215 40.593 40.800 0.013 0.000 0.927 453 D HN 0.593 nan 8.370 nan 0.000 0.519 454 A N 0.496 123.340 122.820 0.039 0.000 3.091 454 A HA 0.583 4.902 4.320 -0.002 0.000 0.264 454 A C 0.512 178.199 177.584 0.171 0.000 1.673 454 A CA -0.205 51.886 52.037 0.089 0.000 1.362 454 A CB -0.714 18.219 19.000 -0.111 0.000 1.137 454 A HN 0.147 nan 8.150 nan 0.000 0.617 455 A N 1.019 123.937 122.820 0.162 0.000 2.540 455 A HA 0.397 4.716 4.320 -0.002 0.000 0.239 455 A C -0.035 177.705 177.584 0.259 0.000 1.061 455 A CA 0.056 52.189 52.037 0.160 0.000 0.758 455 A CB -0.032 19.027 19.000 0.099 0.000 0.991 455 A HN 0.937 nan 8.150 nan 0.000 0.502 456 L N 3.611 124.971 121.223 0.228 0.000 2.272 456 L HA 0.245 4.584 4.340 -0.002 0.000 0.289 456 L C 0.643 177.657 176.870 0.239 0.000 1.032 456 L CA -0.250 54.752 54.840 0.270 0.000 0.810 456 L CB 0.667 42.873 42.059 0.245 0.000 1.205 456 L HN 0.850 nan 8.230 nan 0.000 0.422 457 H N 7.014 126.172 119.070 0.146 0.000 3.073 457 H HA 0.011 4.565 4.556 -0.002 0.000 0.340 457 H C -1.820 173.564 175.328 0.093 0.000 1.054 457 H CA -0.562 55.550 56.048 0.108 0.000 1.372 457 H CB 1.114 30.929 29.762 0.090 0.000 1.314 457 H HN 0.519 nan 8.280 nan 0.000 0.603 458 P HA -0.183 nan 4.420 nan 0.000 0.215 458 P C 2.104 179.554 177.300 0.250 0.000 1.153 458 P CA 0.928 64.083 63.100 0.092 0.000 0.853 458 P CB 0.358 32.003 31.700 -0.092 0.000 0.788 459 L N -0.602 120.921 121.223 0.500 0.000 2.017 459 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 459 L C 2.665 179.596 176.870 0.102 0.000 1.073 459 L CA 1.554 56.517 54.840 0.204 0.000 0.745 459 L CB -0.644 41.456 42.059 0.068 0.000 0.894 459 L HN -0.117 nan 8.230 nan 0.000 0.432 460 L N -0.985 120.322 121.223 0.140 0.000 2.093 460 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 460 L C 2.627 179.614 176.870 0.195 0.000 1.085 460 L CA 1.086 55.995 54.840 0.114 0.000 0.755 460 L CB -0.718 41.470 42.059 0.215 0.000 0.904 460 L HN 0.398 nan 8.230 nan 0.000 0.435 461 Q N 0.569 120.507 119.800 0.229 0.000 2.061 461 Q HA -0.240 4.099 4.340 -0.002 0.000 0.204 461 Q C 2.070 178.146 176.000 0.126 0.000 0.984 461 Q CA 2.069 57.993 55.803 0.202 0.000 0.846 461 Q CB -0.156 28.669 28.738 0.145 0.000 0.902 461 Q HN 0.666 nan 8.270 nan 0.000 0.421 462 E N 0.157 120.403 120.200 0.077 0.000 2.338 462 E HA -0.143 4.206 4.350 -0.002 0.000 0.197 462 E C 1.739 178.325 176.600 -0.022 0.000 1.007 462 E CA 0.724 57.141 56.400 0.029 0.000 0.849 462 E CB -0.187 29.526 29.700 0.020 0.000 0.774 462 E HN 0.402 nan 8.360 nan 0.000 0.506 463 I N 0.052 120.589 120.570 -0.054 0.000 2.339 463 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 463 I C 1.772 177.768 176.117 -0.202 0.000 1.096 463 I CA 0.817 62.014 61.300 -0.172 0.000 1.408 463 I CB -0.187 37.677 38.000 -0.227 0.000 1.092 463 I HN 0.004 nan 8.210 nan 0.000 0.423 464 Y N 0.835 121.111 120.300 -0.040 0.000 2.421 464 Y HA -0.058 4.491 4.550 -0.002 0.000 0.292 464 Y C 1.352 177.198 175.900 -0.090 0.000 1.136 464 Y CA 0.341 58.390 58.100 -0.085 0.000 1.255 464 Y CB -0.559 37.871 38.460 -0.051 0.000 0.991 464 Y HN 0.011 nan 8.280 nan 0.000 0.552 465 R N 2.417 122.964 120.500 0.078 0.000 2.561 465 R HA -0.112 4.227 4.340 -0.002 0.000 0.347 465 R C -0.567 175.731 176.300 -0.004 0.000 0.916 465 R CA 0.711 56.832 56.100 0.035 0.000 1.063 465 R CB -0.732 29.582 30.300 0.024 0.000 0.916 465 R HN 0.358 nan 8.270 nan 0.000 0.410 466 D N 2.715 123.126 120.400 0.018 0.000 2.716 466 D HA -0.273 4.366 4.640 -0.002 0.000 0.239 466 D C 0.440 176.743 176.300 0.004 0.000 1.125 466 D CA 1.206 55.224 54.000 0.030 0.000 0.681 466 D CB -1.027 39.798 40.800 0.041 0.000 1.070 466 D HN 0.626 nan 8.370 nan 0.000 0.432 467 M N -0.983 118.591 119.600 -0.043 0.000 2.102 467 M HA 0.029 4.508 4.480 -0.002 0.000 0.240 467 M C 0.478 176.754 176.300 -0.041 0.000 1.170 467 M CA 1.355 56.525 55.300 -0.217 0.000 1.121 467 M CB 0.450 32.887 32.600 -0.271 0.000 1.180 467 M HN 0.171 nan 8.290 nan 0.000 0.436 468 Y N 0.000 120.380 120.300 0.133 0.000 2.660 468 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 468 Y CA 0.000 58.172 58.100 0.121 0.000 1.940 468 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758