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 1f8x_1_B DATA FIRST_RESID 202 DATA SEQUENCE PKKTIYFGAG WFTDRQNKAY KEAMEALKEN PTIDLENSYV PLDNQYKGIR DATA SEQUENCE VDEHPEYLHD KVWATATYNN DLNGIKTNDI MLGVYIPDEE DVGLGMELGY DATA SEQUENCE ALSQGKYVLL VIPDEDYGKP INLMSWGVSD NVIKMSQLKD FNFNKPRFDF DATA SEQUENCE YEGAVY 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.320 177.300 0.033 0.000 1.155 202 P CA 0.000 63.113 63.100 0.021 0.000 0.800 202 P CB 0.000 31.711 31.700 0.018 0.000 0.726 203 K N 0.532 120.950 120.400 0.030 0.000 2.371 203 K HA 0.629 4.948 4.320 -0.001 0.000 0.251 203 K C -0.599 176.017 176.600 0.028 0.000 0.934 203 K CA -0.986 55.321 56.287 0.033 0.000 0.798 203 K CB 2.129 34.640 32.500 0.018 0.000 1.204 203 K HN 0.205 nan 8.250 nan 0.000 0.427 204 K N 1.264 121.680 120.400 0.026 0.000 2.208 204 K HA 0.384 4.703 4.320 -0.001 0.000 0.247 204 K C -0.088 176.487 176.600 -0.041 0.000 0.953 204 K CA -0.646 55.650 56.287 0.014 0.000 0.837 204 K CB 1.847 34.382 32.500 0.058 0.000 1.131 204 K HN 0.811 nan 8.250 nan 0.000 0.431 205 T N -1.685 112.856 114.554 -0.020 0.000 2.944 205 T HA 0.776 5.125 4.350 -0.001 0.000 0.284 205 T C 0.402 175.087 174.700 -0.024 0.000 1.010 205 T CA -0.782 61.303 62.100 -0.025 0.000 1.025 205 T CB 0.664 69.543 68.868 0.019 0.000 1.079 205 T HN 0.524 nan 8.240 nan 0.000 0.516 206 I N -1.887 118.678 120.570 -0.008 0.000 3.074 206 I HA 0.675 4.844 4.170 -0.001 0.000 0.310 206 I C -1.433 174.782 176.117 0.164 0.000 1.153 206 I CA -1.790 59.537 61.300 0.045 0.000 0.993 206 I CB 1.958 39.929 38.000 -0.049 0.000 1.237 206 I HN 0.762 nan 8.210 nan 0.000 0.443 207 Y N 3.437 123.790 120.300 0.090 0.000 2.335 207 Y HA 0.538 5.087 4.550 -0.001 0.000 0.339 207 Y C -1.051 174.946 175.900 0.162 0.000 0.987 207 Y CA -0.934 57.257 58.100 0.153 0.000 1.140 207 Y CB 1.203 39.713 38.460 0.083 0.000 1.173 207 Y HN 0.606 nan 8.280 nan 0.000 0.486 208 F N 6.567 126.339 119.950 -0.296 0.000 2.566 208 F HA 0.418 4.944 4.527 -0.001 0.000 0.349 208 F C 0.632 176.280 175.800 -0.253 0.000 1.245 208 F CA -0.808 57.046 58.000 -0.243 0.000 1.169 208 F CB -0.128 38.701 39.000 -0.286 0.000 1.470 208 F HN 0.690 nan 8.300 nan 0.000 0.634 209 G N 4.472 113.107 108.800 -0.275 0.000 2.391 209 G HA2 0.567 4.526 3.960 -0.001 0.000 0.305 209 G HA3 0.567 4.526 3.960 -0.001 0.000 0.305 209 G C -1.000 173.642 174.900 -0.430 0.000 1.072 209 G CA 0.070 45.107 45.100 -0.105 0.000 1.016 209 G HN 0.944 nan 8.290 nan 0.000 0.418 210 A N 2.035 124.617 122.820 -0.397 0.000 2.566 210 A HA 0.861 5.181 4.320 -0.001 0.000 0.297 210 A C 0.257 177.712 177.584 -0.215 0.000 1.059 210 A CA -0.077 51.720 52.037 -0.401 0.000 0.691 210 A CB 1.135 19.660 19.000 -0.792 0.000 1.282 210 A HN 1.347 nan 8.150 nan 0.000 0.401 211 G N -0.693 107.938 108.800 -0.282 0.000 2.588 211 G HA2 0.481 4.440 3.960 -0.001 0.000 0.281 211 G HA3 0.481 4.440 3.960 -0.001 0.000 0.281 211 G C -0.001 174.695 174.900 -0.341 0.000 1.236 211 G CA 0.339 45.040 45.100 -0.664 0.000 0.969 211 G HN 1.798 nan 8.290 nan 0.000 0.504 212 W N -1.304 119.638 121.300 -0.596 0.000 1.197 212 W HA 0.395 5.054 4.660 -0.001 0.000 0.197 212 W C 0.299 176.647 176.519 -0.285 0.000 0.758 212 W CA -0.999 56.155 57.345 -0.319 0.000 1.092 212 W CB -0.810 28.498 29.460 -0.252 0.000 0.854 212 W HN 0.332 nan 8.180 nan 0.000 0.413 213 F N 2.165 122.100 119.950 -0.025 0.000 2.118 213 F HA 0.095 4.622 4.527 -0.001 0.000 0.293 213 F C 2.048 177.872 175.800 0.039 0.000 1.102 213 F CA 1.475 59.479 58.000 0.006 0.000 1.247 213 F CB -0.864 38.075 39.000 -0.101 0.000 1.017 213 F HN -0.163 nan 8.300 nan 0.000 0.475 214 T N -2.135 112.538 114.554 0.198 0.000 2.912 214 T HA 0.165 4.515 4.350 -0.001 0.000 0.280 214 T C 0.558 175.314 174.700 0.094 0.000 0.989 214 T CA -0.707 61.467 62.100 0.123 0.000 0.995 214 T CB 1.348 70.271 68.868 0.091 0.000 1.077 214 T HN -0.061 nan 8.240 nan 0.000 0.531 215 D N 0.255 120.699 120.400 0.074 0.000 2.117 215 D HA -0.049 4.591 4.640 -0.001 0.000 0.198 215 D C 2.259 178.598 176.300 0.065 0.000 0.982 215 D CA 1.156 55.194 54.000 0.063 0.000 0.828 215 D CB -0.108 40.722 40.800 0.051 0.000 0.967 215 D HN 0.555 nan 8.370 nan 0.000 0.464 216 R N 0.514 121.051 120.500 0.062 0.000 2.081 216 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 216 R C 2.438 178.782 176.300 0.074 0.000 1.131 216 R CA 0.961 57.098 56.100 0.063 0.000 0.960 216 R CB -0.177 30.154 30.300 0.052 0.000 0.856 216 R HN 0.313 nan 8.270 nan 0.000 0.436 217 Q N 0.244 120.085 119.800 0.069 0.000 2.061 217 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 217 Q C 1.766 177.849 176.000 0.138 0.000 0.984 217 Q CA 1.295 57.141 55.803 0.072 0.000 0.846 217 Q CB -0.111 28.648 28.738 0.034 0.000 0.902 217 Q HN 0.397 nan 8.270 nan 0.000 0.421 218 N N 0.540 119.317 118.700 0.127 0.000 2.309 218 N HA -0.132 4.607 4.740 -0.001 0.000 0.182 218 N C 1.547 177.142 175.510 0.142 0.000 1.018 218 N CA 0.809 53.939 53.050 0.133 0.000 0.876 218 N CB -0.025 38.496 38.487 0.057 0.000 0.972 218 N HN 0.222 nan 8.380 nan 0.000 0.434 219 K N 1.227 121.697 120.400 0.117 0.000 2.025 219 K HA 0.001 4.321 4.320 -0.001 0.000 0.207 219 K C 2.037 178.724 176.600 0.146 0.000 1.049 219 K CA 1.078 57.430 56.287 0.109 0.000 0.933 219 K CB -0.010 32.540 32.500 0.084 0.000 0.714 219 K HN 0.023 nan 8.250 nan 0.000 0.438 220 A N 0.447 123.359 122.820 0.154 0.000 1.902 220 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 220 A C 2.047 179.782 177.584 0.252 0.000 1.181 220 A CA 1.443 53.578 52.037 0.164 0.000 0.623 220 A CB -0.983 18.089 19.000 0.120 0.000 0.818 220 A HN 0.550 nan 8.150 nan 0.000 0.443 221 Y N 0.999 121.395 120.300 0.160 0.000 2.114 221 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 221 Y C 2.254 178.284 175.900 0.218 0.000 1.165 221 Y CA 2.284 60.553 58.100 0.282 0.000 1.148 221 Y CB -0.328 38.279 38.460 0.246 0.000 0.972 221 Y HN 0.324 nan 8.280 nan 0.000 0.504 222 K N -0.186 120.455 120.400 0.401 0.000 2.057 222 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 222 K C 1.980 178.681 176.600 0.167 0.000 1.049 222 K CA 1.817 58.243 56.287 0.232 0.000 0.931 222 K CB -0.201 32.374 32.500 0.125 0.000 0.714 222 K HN 0.484 nan 8.250 nan 0.000 0.440 223 E N 0.668 120.966 120.200 0.163 0.000 2.106 223 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 223 E C 2.105 178.786 176.600 0.136 0.000 0.984 223 E CA 0.887 57.363 56.400 0.127 0.000 0.806 223 E CB -0.110 29.661 29.700 0.119 0.000 0.750 223 E HN 0.303 nan 8.360 nan 0.000 0.458 224 A N 1.652 124.586 122.820 0.190 0.000 1.877 224 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 224 A C 2.210 179.867 177.584 0.121 0.000 1.186 224 A CA 1.343 53.515 52.037 0.226 0.000 0.620 224 A CB -0.340 18.906 19.000 0.409 0.000 0.822 224 A HN 0.106 nan 8.150 nan 0.000 0.443 225 M N -0.415 119.187 119.600 0.003 0.000 2.086 225 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 225 M C 1.979 178.252 176.300 -0.045 0.000 1.067 225 M CA 1.661 56.869 55.300 -0.154 0.000 1.116 225 M CB -1.488 31.017 32.600 -0.158 0.000 1.348 225 M HN 0.553 nan 8.290 nan 0.000 0.407 226 E N 0.257 120.466 120.200 0.015 0.000 2.038 226 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 226 E C 2.077 178.700 176.600 0.038 0.000 1.000 226 E CA 1.514 57.929 56.400 0.025 0.000 0.803 226 E CB -0.225 29.500 29.700 0.042 0.000 0.750 226 E HN 0.518 nan 8.360 nan 0.000 0.448 227 A N 1.310 124.169 122.820 0.065 0.000 1.892 227 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 227 A C 2.233 179.871 177.584 0.091 0.000 1.188 227 A CA 1.379 53.470 52.037 0.089 0.000 0.631 227 A CB -0.827 18.243 19.000 0.118 0.000 0.822 227 A HN 0.163 nan 8.150 nan 0.000 0.447 228 L N -0.999 120.266 121.223 0.069 0.000 2.191 228 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 228 L C 2.498 179.376 176.870 0.012 0.000 1.103 228 L CA 1.513 56.379 54.840 0.042 0.000 0.769 228 L CB -0.394 41.651 42.059 -0.023 0.000 0.908 228 L HN 0.389 nan 8.230 nan 0.000 0.438 229 K N 0.100 120.500 120.400 -0.000 0.000 2.103 229 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 229 K C 1.846 178.457 176.600 0.018 0.000 1.052 229 K CA 1.154 57.437 56.287 -0.006 0.000 0.945 229 K CB -0.008 32.484 32.500 -0.014 0.000 0.722 229 K HN 0.371 nan 8.250 nan 0.000 0.443 230 E N 0.768 120.990 120.200 0.037 0.000 2.358 230 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 230 E C 0.390 177.029 176.600 0.066 0.000 1.010 230 E CA -0.101 56.326 56.400 0.046 0.000 0.856 230 E CB 0.061 29.790 29.700 0.050 0.000 0.795 230 E HN 0.161 nan 8.360 nan 0.000 0.504 231 N N 2.035 120.789 118.700 0.091 0.000 2.452 231 N HA -0.013 4.726 4.740 -0.001 0.000 0.266 231 N C -1.569 174.003 175.510 0.104 0.000 1.175 231 N CA -1.103 52.029 53.050 0.136 0.000 0.945 231 N CB 1.122 39.746 38.487 0.228 0.000 1.063 231 N HN -0.040 nan 8.380 nan 0.000 0.472 232 P HA -0.032 nan 4.420 nan 0.000 0.229 232 P C 0.722 178.071 177.300 0.081 0.000 1.160 232 P CA 0.940 64.083 63.100 0.070 0.000 0.777 232 P CB 0.164 31.897 31.700 0.055 0.000 0.814 233 T N -3.879 110.757 114.554 0.136 0.000 3.105 233 T HA 0.201 4.551 4.350 -0.001 0.000 0.253 233 T C 0.733 175.501 174.700 0.114 0.000 1.047 233 T CA -0.237 61.952 62.100 0.149 0.000 0.944 233 T CB -0.211 68.795 68.868 0.230 0.000 1.016 233 T HN -0.161 nan 8.240 nan 0.000 0.544 234 I N 2.812 123.417 120.570 0.057 0.000 2.339 234 I HA 0.361 4.531 4.170 -0.001 0.000 0.290 234 I C -0.512 175.580 176.117 -0.042 0.000 0.994 234 I CA -0.807 60.455 61.300 -0.064 0.000 1.191 234 I CB 1.468 39.385 38.000 -0.138 0.000 1.343 234 I HN 0.174 nan 8.210 nan 0.000 0.458 235 D N 6.667 127.038 120.400 -0.049 0.000 2.522 235 D HA 0.056 4.695 4.640 -0.001 0.000 0.218 235 D C 0.951 177.223 176.300 -0.048 0.000 1.149 235 D CA -0.386 53.595 54.000 -0.032 0.000 0.981 235 D CB 0.605 41.395 40.800 -0.017 0.000 1.041 235 D HN 0.339 nan 8.370 nan 0.000 0.518 236 L N 3.166 124.355 121.223 -0.058 0.000 2.131 236 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 236 L C 1.964 178.794 176.870 -0.067 0.000 1.092 236 L CA 1.651 56.446 54.840 -0.076 0.000 0.759 236 L CB -0.325 41.680 42.059 -0.089 0.000 0.903 236 L HN 0.465 nan 8.230 nan 0.000 0.435 237 E N -0.350 119.820 120.200 -0.049 0.000 2.077 237 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 237 E C 1.253 177.834 176.600 -0.031 0.000 0.989 237 E CA 1.541 57.915 56.400 -0.043 0.000 0.800 237 E CB -0.084 29.596 29.700 -0.032 0.000 0.746 237 E HN 0.686 nan 8.360 nan 0.000 0.452 238 N N 0.058 118.748 118.700 -0.016 0.000 2.370 238 N HA 0.044 4.783 4.740 -0.001 0.000 0.198 238 N C -0.251 175.274 175.510 0.025 0.000 1.156 238 N CA -0.511 52.542 53.050 0.005 0.000 0.839 238 N CB 0.664 39.157 38.487 0.011 0.000 0.989 238 N HN -0.080 nan 8.380 nan 0.000 0.468 239 S N -0.058 115.647 115.700 0.008 0.000 2.652 239 S HA 0.201 4.670 4.470 -0.001 0.000 0.267 239 S C -0.713 173.937 174.600 0.082 0.000 1.201 239 S CA -0.333 57.892 58.200 0.042 0.000 0.996 239 S CB 0.651 63.848 63.200 -0.005 0.000 1.054 239 S HN 0.219 nan 8.310 nan 0.000 0.561 240 Y N 0.904 121.192 120.300 -0.019 0.000 2.331 240 Y HA 0.551 5.100 4.550 -0.001 0.000 0.334 240 Y C -0.803 175.005 175.900 -0.153 0.000 0.960 240 Y CA -0.801 57.274 58.100 -0.042 0.000 1.130 240 Y CB 1.178 39.669 38.460 0.053 0.000 1.164 240 Y HN 0.322 nan 8.280 nan 0.000 0.458 241 V N 8.684 128.303 119.914 -0.492 0.000 2.443 241 V HA 0.481 4.600 4.120 -0.001 0.000 0.293 241 V C -2.360 173.490 176.094 -0.407 0.000 1.021 241 V CA -2.390 59.735 62.300 -0.292 0.000 0.848 241 V CB 1.988 33.703 31.823 -0.179 0.000 0.998 241 V HN 0.690 nan 8.190 nan 0.000 0.424 242 P HA -0.234 nan 4.420 nan 0.000 0.219 242 P C 1.806 179.056 177.300 -0.083 0.000 1.161 242 P CA 2.129 65.257 63.100 0.047 0.000 0.909 242 P CB 0.183 32.089 31.700 0.342 0.000 0.793 243 L N -0.924 120.214 121.223 -0.143 0.000 2.012 243 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 243 L C 1.570 178.327 176.870 -0.188 0.000 1.073 243 L CA 1.754 56.432 54.840 -0.271 0.000 0.748 243 L CB -1.170 40.719 42.059 -0.284 0.000 0.891 243 L HN 0.004 nan 8.230 nan 0.000 0.431 244 D N -0.267 120.023 120.400 -0.184 0.000 2.378 244 D HA -0.079 4.560 4.640 -0.001 0.000 0.227 244 D C 0.564 176.748 176.300 -0.194 0.000 1.012 244 D CA 0.734 54.627 54.000 -0.178 0.000 0.905 244 D CB -0.269 40.419 40.800 -0.186 0.000 0.895 244 D HN 0.407 nan 8.370 nan 0.000 0.532 245 N N -0.067 118.506 118.700 -0.212 0.000 2.377 245 N HA 0.034 4.774 4.740 -0.001 0.000 0.259 245 N C -0.536 174.984 175.510 0.016 0.000 1.332 245 N CA -0.322 52.639 53.050 -0.149 0.000 0.877 245 N CB 0.803 39.054 38.487 -0.393 0.000 1.299 245 N HN -0.139 nan 8.380 nan 0.000 0.501 246 Q N 0.453 120.272 119.800 0.033 0.000 2.352 246 Q HA 0.020 4.360 4.340 -0.001 0.000 0.260 246 Q C -0.306 175.802 176.000 0.179 0.000 0.976 246 Q CA -0.131 55.753 55.803 0.134 0.000 0.881 246 Q CB 0.537 29.394 28.738 0.198 0.000 1.235 246 Q HN 0.439 nan 8.270 nan 0.000 0.419 247 Y N 3.789 124.092 120.300 0.005 0.000 2.847 247 Y HA -0.280 4.269 4.550 -0.001 0.000 0.370 247 Y C 0.801 176.766 175.900 0.110 0.000 1.335 247 Y CA 0.427 58.523 58.100 -0.006 0.000 1.693 247 Y CB -0.067 38.256 38.460 -0.228 0.000 1.209 247 Y HN 0.677 nan 8.280 nan 0.000 0.517 248 K N 3.861 124.132 120.400 -0.215 0.000 3.213 248 K HA -0.288 4.031 4.320 -0.001 0.000 0.266 248 K C 0.623 177.143 176.600 -0.133 0.000 0.911 248 K CA 0.732 56.867 56.287 -0.253 0.000 0.684 248 K CB -2.501 29.724 32.500 -0.458 0.000 1.402 248 K HN 1.357 nan 8.250 nan 0.000 0.465 249 G N 0.134 108.913 108.800 -0.035 0.000 2.196 249 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.268 249 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.268 249 G C 0.316 175.249 174.900 0.054 0.000 0.975 249 G CA 0.401 45.492 45.100 -0.014 0.000 0.648 249 G HN 0.519 nan 8.290 nan 0.000 0.538 250 I N 2.013 122.645 120.570 0.104 0.000 2.204 250 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 250 I C 1.224 177.462 176.117 0.202 0.000 1.112 250 I CA -0.675 60.734 61.300 0.181 0.000 1.502 250 I CB -0.729 37.022 38.000 -0.416 0.000 1.499 250 I HN 0.449 nan 8.210 nan 0.000 0.661 251 R N 2.400 123.025 120.500 0.209 0.000 2.316 251 R HA 0.251 4.591 4.340 -0.001 0.000 0.314 251 R C 1.219 177.105 176.300 -0.691 0.000 1.069 251 R CA -0.298 55.748 56.100 -0.090 0.000 0.959 251 R CB 1.212 31.518 30.300 0.009 0.000 0.987 251 R HN 0.229 nan 8.270 nan 0.000 0.446 252 V N 0.957 120.485 119.914 -0.644 0.000 2.277 252 V HA -0.380 3.740 4.120 -0.001 0.000 0.253 252 V C 1.489 177.372 176.094 -0.353 0.000 1.067 252 V CA 2.179 64.154 62.300 -0.541 0.000 1.047 252 V CB -0.956 30.617 31.823 -0.416 0.000 0.649 252 V HN 0.988 nan 8.190 nan 0.000 0.447 253 D N 0.030 120.314 120.400 -0.193 0.000 2.411 253 D HA -0.144 4.496 4.640 -0.001 0.000 0.226 253 D C 1.636 177.871 176.300 -0.109 0.000 0.988 253 D CA 1.624 55.575 54.000 -0.082 0.000 0.938 253 D CB -0.426 40.399 40.800 0.043 0.000 0.883 253 D HN 0.786 nan 8.370 nan 0.000 0.525 254 E N -1.426 118.627 120.200 -0.245 0.000 2.508 254 E HA 0.081 4.430 4.350 -0.001 0.000 0.217 254 E C -0.249 176.391 176.600 0.068 0.000 0.896 254 E CA -0.002 56.367 56.400 -0.051 0.000 1.118 254 E CB 0.365 30.132 29.700 0.111 0.000 1.133 254 E HN 0.638 nan 8.360 nan 0.000 0.526 255 H N -1.581 117.482 119.070 -0.012 0.000 2.696 255 H HA 0.176 4.732 4.556 -0.001 0.000 0.221 255 H C -2.572 172.796 175.328 0.068 0.000 1.399 255 H CA -1.682 54.385 56.048 0.030 0.000 1.408 255 H CB -0.027 29.760 29.762 0.042 0.000 1.853 255 H HN -0.091 nan 8.280 nan 0.000 0.546 256 P HA -0.139 nan 4.420 nan 0.000 0.261 256 P C 0.195 177.482 177.300 -0.021 0.000 1.277 256 P CA 0.751 63.823 63.100 -0.046 0.000 0.748 256 P CB 0.262 31.941 31.700 -0.036 0.000 1.062 257 E N -1.118 119.062 120.200 -0.033 0.000 2.216 257 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 257 E C 1.161 177.622 176.600 -0.232 0.000 0.988 257 E CA 0.959 57.259 56.400 -0.167 0.000 0.834 257 E CB -0.929 28.583 29.700 -0.313 0.000 0.772 257 E HN 0.433 nan 8.360 nan 0.000 0.479 258 Y N 0.570 120.779 120.300 -0.153 0.000 2.632 258 Y HA 0.000 4.550 4.550 -0.000 0.000 0.301 258 Y C 1.589 177.368 175.900 -0.201 0.000 1.172 258 Y CA 0.261 58.221 58.100 -0.234 0.000 1.328 258 Y CB -0.277 37.800 38.460 -0.639 0.000 1.016 258 Y HN 0.025 nan 8.280 nan 0.000 0.529 259 L N -1.128 120.071 121.223 -0.040 0.000 2.191 259 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 259 L C 1.319 178.168 176.870 -0.036 0.000 1.103 259 L CA 1.516 56.339 54.840 -0.029 0.000 0.769 259 L CB -0.336 41.701 42.059 -0.036 0.000 0.908 259 L HN 0.362 nan 8.230 nan 0.000 0.438 260 H N -2.219 116.873 119.070 0.036 0.000 2.586 260 H HA 0.074 4.630 4.556 -0.000 0.000 0.273 260 H C -0.004 175.369 175.328 0.076 0.000 0.997 260 H CA -0.319 55.757 56.048 0.047 0.000 1.177 260 H CB 0.231 29.997 29.762 0.006 0.000 1.471 260 H HN 0.030 nan 8.280 nan 0.000 0.538 261 D N 0.596 121.124 120.400 0.213 0.000 2.374 261 D HA 0.012 4.652 4.640 -0.001 0.000 0.240 261 D C 0.861 177.329 176.300 0.281 0.000 1.229 261 D CA 0.025 54.170 54.000 0.242 0.000 0.895 261 D CB 0.642 41.633 40.800 0.318 0.000 1.046 261 D HN 0.024 nan 8.370 nan 0.000 0.498 262 K N 1.806 122.316 120.400 0.183 0.000 2.113 262 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 262 K C 1.874 178.548 176.600 0.123 0.000 1.047 262 K CA 0.995 57.361 56.287 0.131 0.000 0.928 262 K CB -0.042 32.506 32.500 0.081 0.000 0.716 262 K HN 0.298 nan 8.250 nan 0.000 0.446 263 V N -0.650 119.355 119.914 0.153 0.000 2.307 263 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 263 V C 1.857 177.989 176.094 0.063 0.000 1.045 263 V CA 1.745 64.105 62.300 0.101 0.000 1.024 263 V CB -0.548 31.366 31.823 0.153 0.000 0.651 263 V HN 0.489 nan 8.190 nan 0.000 0.449 264 W N 1.113 122.482 121.300 0.115 0.000 2.335 264 W HA -0.221 4.439 4.660 -0.001 0.000 0.311 264 W C 2.496 179.040 176.519 0.042 0.000 1.213 264 W CA 2.400 59.834 57.345 0.149 0.000 1.274 264 W CB -0.430 29.248 29.460 0.364 0.000 1.148 264 W HN 0.189 nan 8.180 nan 0.000 0.498 265 A N -0.224 122.724 122.820 0.213 0.000 1.883 265 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 265 A C 1.915 179.412 177.584 -0.146 0.000 1.186 265 A CA 2.691 54.735 52.037 0.011 0.000 0.624 265 A CB -1.477 17.630 19.000 0.179 0.000 0.822 265 A HN 0.331 nan 8.150 nan 0.000 0.444 266 T N 0.399 114.892 114.554 -0.103 0.000 2.652 266 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 266 T C 2.229 176.823 174.700 -0.176 0.000 1.039 266 T CA 1.978 64.018 62.100 -0.100 0.000 1.153 266 T CB -0.567 68.253 68.868 -0.080 0.000 0.863 266 T HN 0.631 nan 8.240 nan 0.000 0.428 267 A N 1.261 123.845 122.820 -0.393 0.000 1.877 267 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 267 A C 2.587 179.919 177.584 -0.421 0.000 1.186 267 A CA 2.185 53.895 52.037 -0.545 0.000 0.620 267 A CB -1.307 16.924 19.000 -1.281 0.000 0.822 267 A HN 0.497 nan 8.150 nan 0.000 0.443 268 T N -1.453 112.768 114.554 -0.556 0.000 2.746 268 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 268 T C 1.791 176.387 174.700 -0.173 0.000 1.039 268 T CA 1.706 63.549 62.100 -0.428 0.000 1.142 268 T CB -0.472 67.880 68.868 -0.859 0.000 0.866 268 T HN 0.564 nan 8.240 nan 0.000 0.444 269 Y N 3.051 123.200 120.300 -0.252 0.000 2.070 269 Y HA -0.223 4.326 4.550 -0.001 0.000 0.280 269 Y C 2.208 178.004 175.900 -0.172 0.000 1.148 269 Y CA 1.592 59.592 58.100 -0.167 0.000 1.125 269 Y CB -0.637 37.731 38.460 -0.154 0.000 0.975 269 Y HN 0.103 nan 8.280 nan 0.000 0.492 270 N N 0.617 119.206 118.700 -0.184 0.000 2.104 270 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 270 N C 1.568 176.932 175.510 -0.243 0.000 1.024 270 N CA 1.550 54.449 53.050 -0.251 0.000 0.853 270 N CB -0.856 37.568 38.487 -0.105 0.000 1.008 270 N HN 0.414 nan 8.380 nan 0.000 0.424 271 N N 0.819 119.425 118.700 -0.156 0.000 2.149 271 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 271 N C 0.809 176.222 175.510 -0.161 0.000 1.019 271 N CA 1.099 54.110 53.050 -0.066 0.000 0.857 271 N CB -0.125 38.400 38.487 0.063 0.000 0.997 271 N HN 0.168 nan 8.380 nan 0.000 0.426 272 D N -0.201 120.097 120.400 -0.170 0.000 2.103 272 D HA -0.047 4.592 4.640 -0.001 0.000 0.199 272 D C 1.997 178.043 176.300 -0.423 0.000 0.978 272 D CA 0.584 54.482 54.000 -0.170 0.000 0.829 272 D CB -0.315 40.454 40.800 -0.052 0.000 0.981 272 D HN 0.260 nan 8.370 nan 0.000 0.464 273 L N 0.883 121.761 121.223 -0.575 0.000 2.083 273 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 273 L C 2.264 178.935 176.870 -0.332 0.000 1.083 273 L CA 0.931 55.365 54.840 -0.676 0.000 0.752 273 L CB -0.508 41.008 42.059 -0.905 0.000 0.899 273 L HN 0.131 nan 8.230 nan 0.000 0.433 274 N N 0.633 119.158 118.700 -0.291 0.000 2.188 274 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 274 N C 1.790 177.163 175.510 -0.228 0.000 1.018 274 N CA 1.385 54.326 53.050 -0.181 0.000 0.858 274 N CB 0.066 38.475 38.487 -0.131 0.000 0.989 274 N HN 0.326 nan 8.380 nan 0.000 0.426 275 G N 0.809 109.322 108.800 -0.478 0.000 2.471 275 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.219 275 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.219 275 G C 1.659 176.475 174.900 -0.140 0.000 1.125 275 G CA 0.239 44.952 45.100 -0.645 0.000 0.775 275 G HN 0.306 nan 8.290 nan 0.000 0.548 276 I N 0.774 121.179 120.570 -0.275 0.000 2.339 276 I HA -0.035 4.134 4.170 -0.001 0.000 0.245 276 I C 2.772 178.851 176.117 -0.062 0.000 1.096 276 I CA 1.323 62.478 61.300 -0.241 0.000 1.408 276 I CB -0.077 37.709 38.000 -0.357 0.000 1.092 276 I HN 0.224 nan 8.210 nan 0.000 0.423 277 K N 1.075 121.464 120.400 -0.018 0.000 2.211 277 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 277 K C 1.729 178.320 176.600 -0.016 0.000 1.050 277 K CA 1.810 58.084 56.287 -0.023 0.000 0.945 277 K CB -0.576 31.927 32.500 0.005 0.000 0.732 277 K HN 0.348 nan 8.250 nan 0.000 0.451 278 T N -2.270 112.279 114.554 -0.008 0.000 3.067 278 T HA 0.066 4.416 4.350 -0.001 0.000 0.257 278 T C 0.417 175.138 174.700 0.034 0.000 1.105 278 T CA -0.098 62.009 62.100 0.012 0.000 1.104 278 T CB -0.338 68.540 68.868 0.017 0.000 0.925 278 T HN 0.176 nan 8.240 nan 0.000 0.498 279 N N 1.252 119.983 118.700 0.051 0.000 2.476 279 N HA 0.329 5.068 4.740 -0.001 0.000 0.275 279 N C 0.236 175.782 175.510 0.060 0.000 1.190 279 N CA -0.668 52.426 53.050 0.074 0.000 0.977 279 N CB 1.045 39.611 38.487 0.132 0.000 1.200 279 N HN -0.024 nan 8.380 nan 0.000 0.515 280 D N -0.050 120.387 120.400 0.063 0.000 2.149 280 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 280 D C 0.347 176.711 176.300 0.107 0.000 0.967 280 D CA 1.210 55.252 54.000 0.069 0.000 0.848 280 D CB 0.340 41.177 40.800 0.062 0.000 0.998 280 D HN 0.312 nan 8.370 nan 0.000 0.474 281 I N 0.937 121.578 120.570 0.118 0.000 2.562 281 I HA 0.269 4.439 4.170 -0.001 0.000 0.301 281 I C -0.072 176.132 176.117 0.146 0.000 1.003 281 I CA -0.895 60.512 61.300 0.178 0.000 1.127 281 I CB 1.609 39.739 38.000 0.216 0.000 1.304 281 I HN -0.111 nan 8.210 nan 0.000 0.446 282 M N 7.109 126.784 119.600 0.125 0.000 2.055 282 M HA 0.366 4.846 4.480 -0.001 0.000 0.347 282 M C -1.600 174.749 176.300 0.080 0.000 1.123 282 M CA -0.197 55.161 55.300 0.096 0.000 1.035 282 M CB 0.420 33.026 32.600 0.010 0.000 1.484 282 M HN 0.395 nan 8.290 nan 0.000 0.428 283 L N 4.976 126.265 121.223 0.110 0.000 2.282 283 L HA 0.817 5.157 4.340 -0.001 0.000 0.288 283 L C -0.484 176.368 176.870 -0.031 0.000 1.033 283 L CA -0.028 54.838 54.840 0.043 0.000 0.807 283 L CB 0.959 43.058 42.059 0.066 0.000 1.209 283 L HN 0.863 nan 8.230 nan 0.000 0.423 284 G N 4.803 113.569 108.800 -0.057 0.000 2.660 284 G HA2 0.445 4.405 3.960 -0.001 0.000 0.305 284 G HA3 0.445 4.405 3.960 -0.001 0.000 0.305 284 G C -0.789 174.070 174.900 -0.069 0.000 1.329 284 G CA -0.319 44.743 45.100 -0.064 0.000 1.000 284 G HN 0.409 nan 8.290 nan 0.000 0.514 285 V N 3.670 123.471 119.914 -0.189 0.000 2.381 285 V HA 0.074 4.194 4.120 -0.001 0.000 0.257 285 V C -0.317 175.763 176.094 -0.025 0.000 1.057 285 V CA -0.224 62.001 62.300 -0.125 0.000 1.013 285 V CB -0.580 31.098 31.823 -0.243 0.000 1.069 285 V HN 0.626 nan 8.190 nan 0.000 0.484 286 Y N 5.359 125.600 120.300 -0.098 0.000 2.320 286 Y HA 0.565 5.115 4.550 -0.001 0.000 0.334 286 Y C 0.309 176.180 175.900 -0.048 0.000 1.055 286 Y CA -0.588 57.462 58.100 -0.084 0.000 1.143 286 Y CB 1.241 39.627 38.460 -0.123 0.000 1.193 286 Y HN 0.464 nan 8.280 nan 0.000 0.477 287 I N 9.022 129.502 120.570 -0.151 0.000 2.437 287 I HA 0.212 4.381 4.170 -0.001 0.000 0.279 287 I C -1.965 174.119 176.117 -0.055 0.000 1.028 287 I CA -2.029 59.247 61.300 -0.039 0.000 1.142 287 I CB 1.616 39.586 38.000 -0.051 0.000 1.266 287 I HN 0.528 nan 8.210 nan 0.000 0.461 288 P HA -0.212 nan 4.420 nan 0.000 0.217 288 P C 0.835 178.193 177.300 0.097 0.000 1.158 288 P CA 1.573 64.776 63.100 0.172 0.000 0.887 288 P CB 0.243 32.044 31.700 0.167 0.000 0.792 289 D N -0.963 119.469 120.400 0.054 0.000 2.312 289 D HA -0.065 4.574 4.640 -0.001 0.000 0.211 289 D C 0.369 176.666 176.300 -0.004 0.000 0.964 289 D CA 0.992 55.009 54.000 0.027 0.000 0.877 289 D CB -0.120 40.696 40.800 0.027 0.000 0.924 289 D HN 0.399 nan 8.370 nan 0.000 0.515 290 E N 0.837 121.017 120.200 -0.033 0.000 3.666 290 E HA 0.174 4.523 4.350 -0.001 0.000 0.230 290 E C -0.740 175.781 176.600 -0.132 0.000 1.235 290 E CA -0.212 56.155 56.400 -0.055 0.000 1.096 290 E CB 0.843 30.528 29.700 -0.025 0.000 1.287 290 E HN 0.148 nan 8.360 nan 0.000 0.406 291 E N 1.192 121.298 120.200 -0.156 0.000 2.398 291 E HA 0.092 4.442 4.350 -0.001 0.000 0.263 291 E C -0.518 175.978 176.600 -0.174 0.000 1.046 291 E CA 0.127 56.355 56.400 -0.285 0.000 0.908 291 E CB 0.627 30.244 29.700 -0.138 0.000 0.963 291 E HN 0.112 nan 8.360 nan 0.000 0.431 292 D N 1.751 122.033 120.400 -0.197 0.000 2.408 292 D HA 0.053 4.692 4.640 -0.001 0.000 0.243 292 D C 0.219 176.492 176.300 -0.046 0.000 1.075 292 D CA -0.444 53.504 54.000 -0.086 0.000 0.832 292 D CB 1.803 42.582 40.800 -0.035 0.000 1.162 292 D HN 0.208 nan 8.370 nan 0.000 0.515 293 V N 4.459 124.354 119.914 -0.033 0.000 2.392 293 V HA -0.064 4.056 4.120 -0.001 0.000 0.249 293 V C 1.889 177.990 176.094 0.011 0.000 1.059 293 V CA 2.680 64.976 62.300 -0.006 0.000 1.051 293 V CB -0.646 31.167 31.823 -0.017 0.000 0.658 293 V HN 0.745 nan 8.190 nan 0.000 0.455 294 G N -0.082 108.727 108.800 0.014 0.000 2.514 294 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 294 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 294 G C 1.531 176.454 174.900 0.038 0.000 1.198 294 G CA 1.290 46.415 45.100 0.043 0.000 0.780 294 G HN 0.509 nan 8.290 nan 0.000 0.565 295 L N 1.757 122.991 121.223 0.019 0.000 2.042 295 L HA 0.071 4.410 4.340 -0.001 0.000 0.210 295 L C 2.855 179.753 176.870 0.047 0.000 1.076 295 L CA 2.394 57.248 54.840 0.024 0.000 0.749 295 L CB -1.051 41.000 42.059 -0.013 0.000 0.893 295 L HN 0.203 nan 8.230 nan 0.000 0.432 296 G N -0.737 108.094 108.800 0.052 0.000 2.446 296 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.217 296 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.217 296 G C 1.608 176.539 174.900 0.051 0.000 1.168 296 G CA 1.022 46.161 45.100 0.066 0.000 0.771 296 G HN 0.410 nan 8.290 nan 0.000 0.551 297 M N 0.866 120.494 119.600 0.047 0.000 2.108 297 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 297 M C 2.325 178.656 176.300 0.052 0.000 1.066 297 M CA 1.760 57.092 55.300 0.053 0.000 1.107 297 M CB -0.650 31.984 32.600 0.057 0.000 1.356 297 M HN 0.397 nan 8.290 nan 0.000 0.406 298 E N 0.103 120.317 120.200 0.022 0.000 2.204 298 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 298 E C 2.124 178.731 176.600 0.012 0.000 0.989 298 E CA 1.038 57.429 56.400 -0.015 0.000 0.824 298 E CB -0.138 29.527 29.700 -0.059 0.000 0.756 298 E HN 0.530 nan 8.360 nan 0.000 0.477 299 L N 0.219 121.453 121.223 0.018 0.000 2.027 299 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 299 L C 2.611 179.479 176.870 -0.004 0.000 1.074 299 L CA 1.269 56.108 54.840 -0.002 0.000 0.745 299 L CB -0.727 41.333 42.059 0.003 0.000 0.898 299 L HN 0.238 nan 8.230 nan 0.000 0.433 300 G N -1.196 107.619 108.800 0.025 0.000 2.408 300 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 300 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 300 G C 1.526 176.442 174.900 0.026 0.000 1.150 300 G CA 0.608 45.721 45.100 0.023 0.000 0.776 300 G HN 0.357 nan 8.290 nan 0.000 0.542 301 Y N 1.778 122.039 120.300 -0.065 0.000 2.200 301 Y HA 0.058 4.608 4.550 -0.001 0.000 0.290 301 Y C 2.935 178.773 175.900 -0.102 0.000 1.137 301 Y CA 1.393 59.441 58.100 -0.086 0.000 1.163 301 Y CB -0.136 38.250 38.460 -0.123 0.000 0.988 301 Y HN 0.250 nan 8.280 nan 0.000 0.518 302 A N 0.723 123.489 122.820 -0.090 0.000 1.908 302 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 302 A C 2.327 179.806 177.584 -0.175 0.000 1.181 302 A CA 1.829 53.773 52.037 -0.155 0.000 0.627 302 A CB -1.262 17.687 19.000 -0.085 0.000 0.818 302 A HN 0.647 nan 8.150 nan 0.000 0.445 303 L N 0.426 121.572 121.223 -0.128 0.000 1.971 303 L HA -0.254 4.085 4.340 -0.001 0.000 0.215 303 L C 3.030 179.815 176.870 -0.142 0.000 1.072 303 L CA 2.352 57.127 54.840 -0.109 0.000 0.758 303 L CB -0.431 41.584 42.059 -0.074 0.000 0.889 303 L HN 0.629 nan 8.230 nan 0.000 0.433 304 S N -1.060 114.529 115.700 -0.184 0.000 2.402 304 S HA -0.239 4.231 4.470 -0.001 0.000 0.233 304 S C 1.642 176.088 174.600 -0.255 0.000 1.030 304 S CA 1.022 59.098 58.200 -0.205 0.000 1.003 304 S CB -0.430 62.636 63.200 -0.223 0.000 0.813 304 S HN 0.526 nan 8.310 nan 0.000 0.477 305 Q N 0.978 120.565 119.800 -0.354 0.000 2.415 305 Q HA 0.263 4.603 4.340 -0.001 0.000 0.206 305 Q C 1.327 177.232 176.000 -0.159 0.000 0.946 305 Q CA 0.569 56.195 55.803 -0.296 0.000 0.951 305 Q CB -0.547 27.958 28.738 -0.388 0.000 1.026 305 Q HN 0.821 nan 8.270 nan 0.000 0.510 306 G N 1.571 110.297 108.800 -0.123 0.000 2.249 306 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.273 306 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.273 306 G C -0.113 174.772 174.900 -0.026 0.000 1.036 306 G CA 0.527 45.589 45.100 -0.063 0.000 0.824 306 G HN 0.234 nan 8.290 nan 0.000 0.504 307 K N -1.130 119.249 120.400 -0.036 0.000 2.098 307 K HA 0.547 4.867 4.320 -0.001 0.000 0.258 307 K C 0.165 176.807 176.600 0.071 0.000 0.973 307 K CA -1.034 55.266 56.287 0.023 0.000 0.898 307 K CB 0.860 33.357 32.500 -0.005 0.000 1.057 307 K HN 0.251 nan 8.250 nan 0.000 0.447 308 Y N 2.044 122.356 120.300 0.020 0.000 2.496 308 Y HA 0.155 4.704 4.550 -0.001 0.000 0.334 308 Y C -0.589 175.330 175.900 0.031 0.000 1.080 308 Y CA -0.288 57.837 58.100 0.042 0.000 1.355 308 Y CB 0.463 38.979 38.460 0.094 0.000 1.193 308 Y HN 0.153 nan 8.280 nan 0.000 0.523 309 V N 9.038 128.687 119.914 -0.442 0.000 2.318 309 V HA 0.166 4.286 4.120 -0.001 0.000 0.271 309 V C -0.531 175.245 176.094 -0.531 0.000 1.030 309 V CA -0.641 61.451 62.300 -0.347 0.000 0.844 309 V CB 0.760 32.441 31.823 -0.236 0.000 1.015 309 V HN 0.582 nan 8.190 nan 0.000 0.460 310 L N 6.995 128.016 121.223 -0.337 0.000 2.307 310 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 310 L C -0.578 176.180 176.870 -0.188 0.000 1.023 310 L CA 0.082 54.745 54.840 -0.294 0.000 0.810 310 L CB 1.327 43.313 42.059 -0.121 0.000 1.231 310 L HN 0.458 nan 8.230 nan 0.000 0.423 311 L N 5.744 126.839 121.223 -0.212 0.000 2.317 311 L HA 0.616 4.955 4.340 -0.001 0.000 0.281 311 L C -0.929 175.880 176.870 -0.102 0.000 1.024 311 L CA -0.961 53.779 54.840 -0.166 0.000 0.810 311 L CB 1.985 43.870 42.059 -0.289 0.000 1.240 311 L HN 0.300 nan 8.230 nan 0.000 0.427 312 V N 4.854 124.749 119.914 -0.032 0.000 2.376 312 V HA 0.437 4.557 4.120 -0.001 0.000 0.287 312 V C -0.011 176.131 176.094 0.080 0.000 1.015 312 V CA -0.300 62.018 62.300 0.030 0.000 0.834 312 V CB 1.943 33.789 31.823 0.039 0.000 1.001 312 V HN 0.514 nan 8.190 nan 0.000 0.428 313 I N 7.579 128.226 120.570 0.129 0.000 2.377 313 I HA 0.410 4.580 4.170 -0.001 0.000 0.293 313 I C -2.127 174.113 176.117 0.205 0.000 0.987 313 I CA -2.232 59.161 61.300 0.156 0.000 1.185 313 I CB 2.551 40.612 38.000 0.100 0.000 1.341 313 I HN 0.384 nan 8.210 nan 0.000 0.455 314 P HA 0.047 nan 4.420 nan 0.000 0.268 314 P C -0.315 177.097 177.300 0.187 0.000 1.204 314 P CA 0.096 63.288 63.100 0.153 0.000 0.768 314 P CB 0.759 32.532 31.700 0.121 0.000 0.842 315 D N 1.890 122.388 120.400 0.163 0.000 2.218 315 D HA -0.254 4.386 4.640 -0.001 0.000 0.194 315 D C 1.740 178.138 176.300 0.162 0.000 1.007 315 D CA 1.670 55.763 54.000 0.155 0.000 0.879 315 D CB 0.052 40.906 40.800 0.090 0.000 0.918 315 D HN 0.566 nan 8.370 nan 0.000 0.449 316 E N 0.558 120.838 120.200 0.133 0.000 2.150 316 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 316 E C 0.996 177.677 176.600 0.135 0.000 0.985 316 E CA 0.931 57.401 56.400 0.116 0.000 0.814 316 E CB -0.152 29.603 29.700 0.091 0.000 0.752 316 E HN 0.480 nan 8.360 nan 0.000 0.466 317 D N -0.057 120.437 120.400 0.157 0.000 2.354 317 D HA -0.046 4.593 4.640 -0.001 0.000 0.209 317 D C 0.025 176.444 176.300 0.197 0.000 1.015 317 D CA -0.086 54.006 54.000 0.154 0.000 0.867 317 D CB -0.080 40.798 40.800 0.130 0.000 0.933 317 D HN 0.082 nan 8.370 nan 0.000 0.520 318 Y N 1.437 121.829 120.300 0.152 0.000 2.804 318 Y HA 0.155 4.704 4.550 -0.001 0.000 0.338 318 Y C 1.502 177.509 175.900 0.179 0.000 1.252 318 Y CA 1.449 59.673 58.100 0.207 0.000 1.576 318 Y CB 0.118 38.676 38.460 0.164 0.000 1.223 318 Y HN 0.194 nan 8.280 nan 0.000 0.536 319 G N 3.920 112.746 108.800 0.043 0.000 2.481 319 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.200 319 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.200 319 G C 0.145 175.097 174.900 0.085 0.000 1.012 319 G CA -0.365 44.750 45.100 0.024 0.000 0.676 319 G HN 0.500 nan 8.290 nan 0.000 0.488 320 K N 2.837 123.327 120.400 0.150 0.000 2.448 320 K HA 0.336 4.655 4.320 -0.001 0.000 0.278 320 K C -2.112 174.617 176.600 0.216 0.000 1.009 320 K CA -0.761 55.616 56.287 0.151 0.000 0.995 320 K CB 0.655 33.236 32.500 0.136 0.000 0.917 320 K HN 0.193 nan 8.250 nan 0.000 0.481 321 P HA -0.061 nan 4.420 nan 0.000 0.263 321 P C -0.426 177.060 177.300 0.310 0.000 1.195 321 P CA 0.446 63.697 63.100 0.250 0.000 0.762 321 P CB 0.160 32.008 31.700 0.247 0.000 0.799 322 I N -0.422 120.259 120.570 0.185 0.000 2.863 322 I HA 0.475 4.645 4.170 -0.001 0.000 0.311 322 I C 0.295 176.227 176.117 -0.307 0.000 1.026 322 I CA -1.363 59.980 61.300 0.071 0.000 1.077 322 I CB 1.407 39.314 38.000 -0.156 0.000 1.262 322 I HN 0.158 nan 8.210 nan 0.000 0.461 323 N N 2.942 121.398 118.700 -0.407 0.000 2.407 323 N HA -0.038 4.701 4.740 -0.001 0.000 0.250 323 N C 0.837 176.120 175.510 -0.377 0.000 1.236 323 N CA 0.015 52.608 53.050 -0.763 0.000 0.879 323 N CB 1.072 39.424 38.487 -0.225 0.000 1.088 323 N HN 0.835 nan 8.380 nan 0.000 0.450 324 L N 3.603 124.601 121.223 -0.375 0.000 2.013 324 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 324 L C 1.899 178.798 176.870 0.048 0.000 1.073 324 L CA 1.574 56.331 54.840 -0.137 0.000 0.753 324 L CB -0.236 41.741 42.059 -0.137 0.000 0.890 324 L HN 0.646 nan 8.230 nan 0.000 0.432 325 M N -0.778 118.825 119.600 0.005 0.000 2.159 325 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 325 M C 2.388 178.714 176.300 0.042 0.000 1.063 325 M CA 1.381 56.710 55.300 0.048 0.000 1.110 325 M CB -1.635 30.984 32.600 0.030 0.000 1.374 325 M HN 0.179 nan 8.290 nan 0.000 0.411 326 S N -0.568 115.134 115.700 0.002 0.000 2.383 326 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 326 S C 1.564 176.103 174.600 -0.101 0.000 1.026 326 S CA 0.997 59.148 58.200 -0.082 0.000 0.981 326 S CB -0.450 62.644 63.200 -0.177 0.000 0.818 326 S HN 0.679 nan 8.310 nan 0.000 0.472 327 W N 2.381 123.558 121.300 -0.205 0.000 2.381 327 W HA -0.016 4.644 4.660 -0.001 0.000 0.301 327 W C 2.217 178.718 176.519 -0.030 0.000 1.205 327 W CA 1.274 58.541 57.345 -0.129 0.000 1.285 327 W CB -0.758 28.667 29.460 -0.059 0.000 1.133 327 W HN 0.256 nan 8.180 nan 0.000 0.521 328 G N -0.265 108.702 108.800 0.277 0.000 2.430 328 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 328 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 328 G C 1.379 176.258 174.900 -0.035 0.000 1.146 328 G CA 0.979 46.154 45.100 0.124 0.000 0.793 328 G HN 0.276 nan 8.290 nan 0.000 0.537 329 V N 1.031 120.920 119.914 -0.042 0.000 2.488 329 V HA 0.072 4.191 4.120 -0.001 0.000 0.246 329 V C 1.521 177.536 176.094 -0.132 0.000 1.046 329 V CA 1.003 63.262 62.300 -0.069 0.000 1.053 329 V CB -0.335 31.458 31.823 -0.051 0.000 0.679 329 V HN 0.223 nan 8.190 nan 0.000 0.458 330 S N 1.441 117.020 115.700 -0.202 0.000 2.552 330 S HA -0.022 4.448 4.470 -0.001 0.000 0.289 330 S C 0.679 175.105 174.600 -0.290 0.000 1.304 330 S CA 0.173 58.203 58.200 -0.282 0.000 1.063 330 S CB 0.665 63.653 63.200 -0.352 0.000 0.848 330 S HN 0.561 nan 8.310 nan 0.000 0.499 331 D N 1.109 121.297 120.400 -0.353 0.000 2.305 331 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 331 D C 0.392 176.456 176.300 -0.393 0.000 0.974 331 D CA 0.767 54.601 54.000 -0.278 0.000 0.871 331 D CB 0.110 40.646 40.800 -0.439 0.000 0.947 331 D HN 0.423 nan 8.370 nan 0.000 0.516 332 N N -0.872 117.574 118.700 -0.424 0.000 2.935 332 N HA 0.124 4.863 4.740 -0.001 0.000 0.248 332 N C -2.115 173.254 175.510 -0.235 0.000 1.276 332 N CA -0.414 52.456 53.050 -0.300 0.000 0.906 332 N CB 1.584 40.054 38.487 -0.030 0.000 1.564 332 N HN -0.346 nan 8.380 nan 0.000 0.500 333 V N 3.307 123.155 119.914 -0.111 0.000 2.462 333 V HA 0.485 4.604 4.120 -0.001 0.000 0.288 333 V C 0.325 176.538 176.094 0.198 0.000 1.020 333 V CA -0.703 61.578 62.300 -0.033 0.000 0.857 333 V CB 0.621 32.394 31.823 -0.082 0.000 1.013 333 V HN 0.632 nan 8.190 nan 0.000 0.431 334 I N 1.069 121.726 120.570 0.146 0.000 3.076 334 I HA 0.694 4.864 4.170 -0.001 0.000 0.313 334 I C 0.020 176.304 176.117 0.278 0.000 1.053 334 I CA -1.036 60.385 61.300 0.202 0.000 1.048 334 I CB 1.417 39.473 38.000 0.094 0.000 1.264 334 I HN 0.306 nan 8.210 nan 0.000 0.498 335 K N 1.465 121.929 120.400 0.108 0.000 2.144 335 K HA 0.238 4.558 4.320 -0.001 0.000 0.270 335 K C 0.533 177.197 176.600 0.106 0.000 1.005 335 K CA -0.561 55.786 56.287 0.100 0.000 0.932 335 K CB 1.421 33.844 32.500 -0.129 0.000 1.021 335 K HN 0.653 nan 8.250 nan 0.000 0.462 336 M N 2.234 121.912 119.600 0.129 0.000 2.106 336 M HA -0.234 4.245 4.480 -0.001 0.000 0.259 336 M C 1.741 178.096 176.300 0.091 0.000 1.068 336 M CA 2.114 57.480 55.300 0.110 0.000 1.100 336 M CB -0.305 32.364 32.600 0.114 0.000 1.351 336 M HN 0.707 nan 8.290 nan 0.000 0.404 337 S N -0.927 114.816 115.700 0.070 0.000 2.469 337 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 337 S C 1.697 176.332 174.600 0.060 0.000 0.998 337 S CA 1.215 59.450 58.200 0.057 0.000 0.957 337 S CB -0.742 62.480 63.200 0.036 0.000 0.764 337 S HN 0.754 nan 8.310 nan 0.000 0.514 338 Q N 0.296 120.135 119.800 0.065 0.000 2.331 338 Q HA 0.264 4.603 4.340 -0.001 0.000 0.203 338 Q C 2.023 178.106 176.000 0.139 0.000 0.944 338 Q CA 0.226 56.082 55.803 0.087 0.000 0.892 338 Q CB -0.254 28.538 28.738 0.091 0.000 0.983 338 Q HN 0.487 nan 8.270 nan 0.000 0.482 339 L N 1.836 123.137 121.223 0.129 0.000 1.963 339 L HA -0.317 4.023 4.340 -0.001 0.000 0.220 339 L C 2.486 179.487 176.870 0.218 0.000 1.076 339 L CA 2.227 57.166 54.840 0.165 0.000 0.772 339 L CB -0.422 41.732 42.059 0.157 0.000 0.892 339 L HN 0.284 nan 8.230 nan 0.000 0.435 340 K N -1.112 119.389 120.400 0.167 0.000 2.228 340 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 340 K C 1.020 177.711 176.600 0.153 0.000 1.045 340 K CA 2.109 58.490 56.287 0.156 0.000 0.931 340 K CB -0.325 32.237 32.500 0.104 0.000 0.727 340 K HN 0.455 nan 8.250 nan 0.000 0.458 341 D N -0.343 120.135 120.400 0.130 0.000 2.398 341 D HA 0.049 4.689 4.640 -0.001 0.000 0.210 341 D C -0.434 175.900 176.300 0.055 0.000 1.094 341 D CA -0.256 53.793 54.000 0.082 0.000 0.839 341 D CB 0.082 40.906 40.800 0.040 0.000 0.963 341 D HN 0.116 nan 8.370 nan 0.000 0.506 342 F N 2.593 122.495 119.950 -0.081 0.000 2.578 342 F HA 0.027 4.554 4.527 -0.001 0.000 0.381 342 F C 0.721 176.326 175.800 -0.324 0.000 1.069 342 F CA -0.431 57.415 58.000 -0.256 0.000 1.231 342 F CB 0.430 39.181 39.000 -0.416 0.000 1.086 342 F HN -0.279 nan 8.300 nan 0.000 0.564 343 N N 6.148 124.509 118.700 -0.565 0.000 2.415 343 N HA 0.056 4.795 4.740 -0.001 0.000 0.246 343 N C 0.028 175.352 175.510 -0.310 0.000 1.078 343 N CA -0.088 52.780 53.050 -0.303 0.000 0.942 343 N CB -0.076 38.242 38.487 -0.282 0.000 1.140 343 N HN 0.547 nan 8.380 nan 0.000 0.501 344 F N 1.725 121.745 119.950 0.116 0.000 2.802 344 F HA 0.132 4.658 4.527 -0.001 0.000 0.300 344 F C 1.633 177.431 175.800 -0.004 0.000 1.168 344 F CA 0.271 58.355 58.000 0.140 0.000 1.433 344 F CB -0.127 38.975 39.000 0.169 0.000 1.115 344 F HN 0.569 nan 8.300 nan 0.000 0.582 345 N N -0.022 118.727 118.700 0.080 0.000 2.422 345 N HA 0.007 4.747 4.740 -0.001 0.000 0.181 345 N C 0.107 175.582 175.510 -0.058 0.000 1.080 345 N CA 0.378 53.440 53.050 0.019 0.000 0.893 345 N CB 0.154 38.650 38.487 0.015 0.000 0.973 345 N HN 0.147 nan 8.380 nan 0.000 0.456 346 K N 1.001 121.322 120.400 -0.131 0.000 3.029 346 K HA 0.282 4.601 4.320 -0.001 0.000 0.169 346 K C -2.833 173.611 176.600 -0.259 0.000 1.090 346 K CA -1.350 54.836 56.287 -0.169 0.000 0.883 346 K CB 1.849 34.254 32.500 -0.160 0.000 1.080 346 K HN -0.078 nan 8.250 nan 0.000 0.613 347 P HA 0.158 nan 4.420 nan 0.000 0.271 347 P C -0.631 176.495 177.300 -0.291 0.000 1.216 347 P CA -0.331 62.424 63.100 -0.575 0.000 0.771 347 P CB 0.747 31.733 31.700 -1.189 0.000 0.864 348 R N 1.693 122.161 120.500 -0.053 0.000 2.837 348 R HA 0.581 4.921 4.340 -0.001 0.000 0.271 348 R C -1.044 175.415 176.300 0.264 0.000 0.993 348 R CA -0.822 55.338 56.100 0.100 0.000 0.931 348 R CB 0.802 31.107 30.300 0.008 0.000 1.206 348 R HN 0.351 nan 8.270 nan 0.000 0.474 349 F N 1.109 121.088 119.950 0.049 0.000 2.389 349 F HA 0.492 5.019 4.527 -0.001 0.000 0.337 349 F C -0.498 175.230 175.800 -0.120 0.000 1.112 349 F CA 0.460 58.428 58.000 -0.053 0.000 1.192 349 F CB 0.897 39.806 39.000 -0.152 0.000 1.185 349 F HN 0.356 nan 8.300 nan 0.000 0.552 350 D N 4.099 123.757 120.400 -1.237 0.000 2.747 350 D HA 0.190 4.829 4.640 -0.001 0.000 0.218 350 D C -1.387 174.317 176.300 -0.992 0.000 1.230 350 D CA -0.393 53.096 54.000 -0.852 0.000 0.774 350 D CB 0.873 41.512 40.800 -0.269 0.000 1.667 350 D HN 0.291 nan 8.370 nan 0.000 0.499 351 F N 1.989 121.637 119.950 -0.503 0.000 2.429 351 F HA 0.220 4.746 4.527 -0.001 0.000 0.348 351 F C 0.594 176.355 175.800 -0.065 0.000 1.109 351 F CA -0.567 57.241 58.000 -0.319 0.000 1.232 351 F CB 0.526 39.519 39.000 -0.010 0.000 1.157 351 F HN 0.253 nan 8.300 nan 0.000 0.564 352 Y N 3.166 123.498 120.300 0.053 0.000 2.544 352 Y HA 0.046 4.595 4.550 -0.001 0.000 0.330 352 Y C 1.043 177.091 175.900 0.247 0.000 1.136 352 Y CA -0.684 57.484 58.100 0.112 0.000 1.417 352 Y CB 0.462 38.970 38.460 0.081 0.000 1.229 352 Y HN 0.533 nan 8.280 nan 0.000 0.532 353 E N 4.328 124.447 120.200 -0.135 0.000 2.463 353 E HA 0.117 4.467 4.350 -0.001 0.000 0.191 353 E C 0.796 177.127 176.600 -0.449 0.000 1.083 353 E CA 0.428 56.737 56.400 -0.152 0.000 0.872 353 E CB -0.051 29.675 29.700 0.043 0.000 0.966 353 E HN 0.911 nan 8.360 nan 0.000 0.491 354 G N 0.401 108.440 108.800 -1.268 0.000 2.695 354 G HA2 0.569 4.528 3.960 -0.001 0.000 0.213 354 G HA3 0.569 4.528 3.960 -0.001 0.000 0.213 354 G C -0.320 174.348 174.900 -0.386 0.000 1.406 354 G CA 0.106 44.622 45.100 -0.973 0.000 1.049 354 G HN 0.220 nan 8.290 nan 0.000 0.573 355 A N -1.709 121.052 122.820 -0.098 0.000 2.309 355 A HA 0.822 5.141 4.320 -0.001 0.000 0.317 355 A C -0.042 177.566 177.584 0.039 0.000 1.134 355 A CA 0.014 52.032 52.037 -0.031 0.000 0.866 355 A CB 1.353 20.349 19.000 -0.007 0.000 1.329 355 A HN 1.772 nan 8.150 nan 0.000 0.477 356 V N -2.472 117.391 119.914 -0.085 0.000 3.181 356 V HA 0.971 5.091 4.120 -0.001 0.000 0.314 356 V C -0.608 175.478 176.094 -0.015 0.000 1.173 356 V CA -0.601 61.611 62.300 -0.148 0.000 1.052 356 V CB 1.284 32.885 31.823 -0.371 0.000 1.123 356 V HN 1.655 nan 8.190 nan 0.000 0.454 357 Y N 0.000 120.270 120.300 -0.050 0.000 2.660 357 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 357 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 357 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 357 Y HN 0.000 nan 8.280 nan 0.000 0.758