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 2fv9_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.299 177.300 -0.001 0.000 1.155 220 P CA 0.000 63.147 63.100 0.079 0.000 0.800 220 P CB 0.000 31.751 31.700 0.086 0.000 0.726 221 M N 0.058 119.673 119.600 0.025 0.000 2.486 221 M HA 0.151 4.631 4.480 0.000 0.000 0.264 221 M C 0.411 176.723 176.300 0.020 0.000 1.125 221 M CA 0.729 56.033 55.300 0.007 0.000 1.144 221 M CB 0.321 32.933 32.600 0.019 0.000 1.353 221 M HN -0.089 nan 8.290 nan 0.000 0.466 222 K N 2.662 123.105 120.400 0.072 0.000 2.180 222 K HA 0.126 4.446 4.320 0.000 0.000 0.250 222 K C -0.123 176.624 176.600 0.245 0.000 1.135 222 K CA -0.027 56.348 56.287 0.147 0.000 1.037 222 K CB -0.543 32.059 32.500 0.170 0.000 1.624 222 K HN 0.447 nan 8.250 nan 0.000 0.382 223 N N -0.144 118.622 118.700 0.110 0.000 2.238 223 N HA 0.028 4.768 4.740 0.000 0.000 0.235 223 N C -0.762 174.818 175.510 0.117 0.000 1.209 223 N CA -0.506 52.563 53.050 0.031 0.000 0.879 223 N CB 0.882 39.061 38.487 -0.513 0.000 1.136 223 N HN -0.028 nan 8.380 nan 0.000 0.517 224 T N 0.766 115.326 114.554 0.010 0.000 2.881 224 T HA 0.247 4.597 4.350 0.000 0.000 0.290 224 T C -1.106 173.281 174.700 -0.522 0.000 1.000 224 T CA -0.532 61.450 62.100 -0.197 0.000 0.978 224 T CB 1.994 70.799 68.868 -0.105 0.000 0.997 224 T HN 0.232 nan 8.240 nan 0.000 0.443 225 c N 5.629 123.818 118.600 -0.684 0.000 2.246 225 c HA 0.487 5.057 4.570 0.000 0.000 0.329 225 c C 0.155 174.072 174.090 -0.289 0.000 1.221 225 c CA -0.993 54.911 56.329 -0.709 0.000 1.697 225 c CB -1.173 40.878 42.510 -0.766 0.000 2.312 225 c HN 0.651 nan 8.230 nan 0.000 0.509 226 K N 5.632 125.915 120.400 -0.195 0.000 2.350 226 K HA 0.448 4.768 4.320 0.000 0.000 0.279 226 K C -0.362 176.200 176.600 -0.063 0.000 1.027 226 K CA 0.167 56.395 56.287 -0.099 0.000 0.969 226 K CB 0.774 33.233 32.500 -0.068 0.000 0.954 226 K HN 0.723 nan 8.250 nan 0.000 0.474 227 L N 2.511 123.720 121.223 -0.023 0.000 2.334 227 L HA 0.444 4.784 4.340 0.000 0.000 0.273 227 L C -0.335 176.564 176.870 0.047 0.000 1.013 227 L CA -1.372 53.481 54.840 0.023 0.000 0.816 227 L CB 1.292 43.384 42.059 0.054 0.000 1.278 227 L HN 0.307 nan 8.230 nan 0.000 0.431 228 L N 3.262 124.530 121.223 0.076 0.000 2.283 228 L HA 0.479 4.819 4.340 0.000 0.000 0.281 228 L C -0.752 176.215 176.870 0.162 0.000 1.033 228 L CA -0.154 54.740 54.840 0.090 0.000 0.848 228 L CB 1.296 43.394 42.059 0.066 0.000 1.226 228 L HN 0.259 nan 8.230 nan 0.000 0.429 229 V N 6.016 126.030 119.914 0.168 0.000 2.407 229 V HA 0.483 4.603 4.120 0.000 0.000 0.278 229 V C -0.111 176.111 176.094 0.214 0.000 1.037 229 V CA -0.499 61.950 62.300 0.249 0.000 0.900 229 V CB 1.593 33.551 31.823 0.225 0.000 0.983 229 V HN 0.520 nan 8.190 nan 0.000 0.459 230 V N 4.212 124.271 119.914 0.240 0.000 2.495 230 V HA 0.795 4.915 4.120 0.000 0.000 0.298 230 V C 0.251 176.433 176.094 0.147 0.000 1.031 230 V CA -0.590 61.827 62.300 0.194 0.000 0.871 230 V CB 1.779 33.755 31.823 0.255 0.000 0.988 230 V HN 0.948 nan 8.190 nan 0.000 0.432 231 A N 3.586 126.485 122.820 0.132 0.000 2.303 231 A HA 0.757 5.077 4.320 0.000 0.000 0.320 231 A C -0.315 177.384 177.584 0.192 0.000 1.192 231 A CA -0.649 51.450 52.037 0.103 0.000 0.821 231 A CB 0.685 19.773 19.000 0.147 0.000 1.188 231 A HN 0.901 nan 8.150 nan 0.000 0.492 232 D N 1.152 121.679 120.400 0.211 0.000 2.478 232 D HA 0.055 4.695 4.640 0.000 0.000 0.269 232 D C 1.301 177.737 176.300 0.227 0.000 1.232 232 D CA 0.031 54.161 54.000 0.217 0.000 1.059 232 D CB 0.026 40.933 40.800 0.177 0.000 1.104 232 D HN 0.678 nan 8.370 nan 0.000 0.566 233 H N -0.285 118.901 119.070 0.192 0.000 2.421 233 H HA -0.022 4.534 4.556 0.000 0.000 0.298 233 H C 1.498 176.980 175.328 0.257 0.000 1.087 233 H CA 0.990 57.163 56.048 0.209 0.000 1.330 233 H CB -0.115 29.728 29.762 0.136 0.000 1.388 233 H HN 0.323 nan 8.280 nan 0.000 0.526 234 R N -0.204 120.105 120.500 -0.318 0.000 2.070 234 R HA -0.107 4.233 4.340 0.000 0.000 0.233 234 R C 2.415 178.866 176.300 0.252 0.000 1.137 234 R CA 1.603 57.731 56.100 0.047 0.000 0.945 234 R CB -0.551 29.784 30.300 0.059 0.000 0.845 234 R HN 0.258 nan 8.270 nan 0.000 0.430 235 F N 0.607 120.632 119.950 0.125 0.000 2.102 235 F HA -0.287 4.240 4.527 0.000 0.000 0.298 235 F C 2.337 178.151 175.800 0.023 0.000 1.105 235 F CA 1.508 59.568 58.000 0.100 0.000 1.239 235 F CB -0.500 38.583 39.000 0.138 0.000 0.991 235 F HN -0.000 nan 8.300 nan 0.000 0.474 236 Y N 1.167 121.564 120.300 0.161 0.000 2.151 236 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 236 Y C 2.707 178.526 175.900 -0.135 0.000 1.166 236 Y CA 2.369 60.494 58.100 0.042 0.000 1.163 236 Y CB -0.628 37.887 38.460 0.092 0.000 0.974 236 Y HN 0.107 nan 8.280 nan 0.000 0.511 237 R N -1.545 118.804 120.500 -0.252 0.000 2.055 237 R HA -0.131 4.209 4.340 0.000 0.000 0.226 237 R C 1.852 177.757 176.300 -0.659 0.000 1.135 237 R CA 1.699 57.478 56.100 -0.535 0.000 0.959 237 R CB -0.626 29.337 30.300 -0.562 0.000 0.854 237 R HN 0.382 nan 8.270 nan 0.000 0.431 238 Y N -0.705 119.329 120.300 -0.444 0.000 2.475 238 Y HA 0.079 4.629 4.550 0.000 0.000 0.289 238 Y C 2.031 177.431 175.900 -0.834 0.000 1.121 238 Y CA 0.548 58.238 58.100 -0.684 0.000 1.257 238 Y CB 0.304 38.117 38.460 -1.078 0.000 1.026 238 Y HN 0.060 nan 8.280 nan 0.000 0.555 239 M N -1.999 117.126 119.600 -0.792 0.000 2.653 239 M HA 0.294 4.775 4.480 0.000 0.000 0.259 239 M C 1.863 177.740 176.300 -0.706 0.000 1.244 239 M CA 0.781 55.504 55.300 -0.962 0.000 1.163 239 M CB -0.606 30.881 32.600 -1.855 0.000 1.309 239 M HN 0.218 nan 8.290 nan 0.000 0.509 240 G N -0.110 108.351 108.800 -0.564 0.000 3.233 240 G HA2 0.256 4.216 3.960 0.000 0.000 0.234 240 G HA3 0.256 4.216 3.960 0.000 0.000 0.234 240 G C 0.936 175.615 174.900 -0.368 0.000 1.137 240 G CA 0.512 45.403 45.100 -0.348 0.000 0.763 240 G HN 0.563 nan 8.290 nan 0.000 0.549 241 R N -0.135 120.126 120.500 -0.398 0.000 3.502 241 R HA -0.054 4.286 4.340 0.000 0.000 0.266 241 R C 1.910 177.960 176.300 -0.416 0.000 1.077 241 R CA 1.728 57.623 56.100 -0.341 0.000 0.718 241 R CB -2.679 27.487 30.300 -0.223 0.000 1.120 241 R HN 2.188 nan 8.270 nan 0.000 0.457 242 G N -1.775 106.619 108.800 -0.677 0.000 2.187 242 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 242 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 242 G C -0.029 174.402 174.900 -0.782 0.000 1.000 242 G CA 0.776 45.302 45.100 -0.957 0.000 0.718 242 G HN 1.268 nan 8.290 nan 0.000 0.519 243 E N -0.507 119.384 120.200 -0.514 0.000 2.166 243 E HA 0.418 4.768 4.350 0.000 0.000 0.275 243 E C 0.833 177.497 176.600 0.107 0.000 0.941 243 E CA -0.474 55.849 56.400 -0.128 0.000 0.784 243 E CB 1.884 31.533 29.700 -0.086 0.000 1.115 243 E HN 0.322 nan 8.360 nan 0.000 0.399 244 E N 2.175 122.541 120.200 0.276 0.000 2.051 244 E HA -0.208 4.142 4.350 0.000 0.000 0.192 244 E C 1.799 178.496 176.600 0.161 0.000 0.991 244 E CA 1.807 58.380 56.400 0.289 0.000 0.799 244 E CB 0.153 29.961 29.700 0.181 0.000 0.748 244 E HN 0.555 nan 8.360 nan 0.000 0.449 245 S N -0.367 115.393 115.700 0.100 0.000 2.368 245 S HA -0.161 4.309 4.470 0.000 0.000 0.225 245 S C 2.103 176.744 174.600 0.069 0.000 1.030 245 S CA 1.709 59.951 58.200 0.070 0.000 0.999 245 S CB -0.771 62.456 63.200 0.045 0.000 0.844 245 S HN 0.213 nan 8.310 nan 0.000 0.459 246 T N 2.066 116.651 114.554 0.053 0.000 2.737 246 T HA -0.061 4.289 4.350 0.000 0.000 0.265 246 T C 2.053 176.808 174.700 0.092 0.000 1.038 246 T CA 1.875 64.000 62.100 0.042 0.000 1.144 246 T CB -1.094 67.760 68.868 -0.024 0.000 0.866 246 T HN 0.554 nan 8.240 nan 0.000 0.434 247 T N 1.990 116.610 114.554 0.110 0.000 2.684 247 T HA -0.141 4.209 4.350 0.000 0.000 0.267 247 T C 2.286 177.125 174.700 0.231 0.000 1.036 247 T CA 1.800 64.025 62.100 0.208 0.000 1.148 247 T CB -0.780 68.289 68.868 0.334 0.000 0.863 247 T HN 0.403 nan 8.240 nan 0.000 0.436 248 T N 2.558 117.211 114.554 0.165 0.000 2.708 248 T HA -0.111 4.239 4.350 0.000 0.000 0.266 248 T C 2.057 176.814 174.700 0.096 0.000 1.037 248 T CA 1.023 63.191 62.100 0.114 0.000 1.146 248 T CB -0.388 68.530 68.868 0.084 0.000 0.865 248 T HN 0.332 nan 8.240 nan 0.000 0.435 249 N N 0.419 119.178 118.700 0.097 0.000 2.120 249 N HA -0.102 4.638 4.740 0.000 0.000 0.188 249 N C 1.636 177.195 175.510 0.082 0.000 1.024 249 N CA 1.119 54.211 53.050 0.070 0.000 0.852 249 N CB -0.549 37.974 38.487 0.059 0.000 1.003 249 N HN 0.461 nan 8.380 nan 0.000 0.424 250 Y N 1.927 122.241 120.300 0.023 0.000 2.128 250 Y HA -0.134 4.417 4.550 0.000 0.000 0.284 250 Y C 2.280 178.173 175.900 -0.011 0.000 1.154 250 Y CA 1.474 59.592 58.100 0.031 0.000 1.149 250 Y CB -0.459 38.049 38.460 0.079 0.000 0.976 250 Y HN -0.023 nan 8.280 nan 0.000 0.505 251 L N -0.580 120.748 121.223 0.175 0.000 2.093 251 L HA -0.213 4.127 4.340 0.000 0.000 0.208 251 L C 2.426 179.229 176.870 -0.111 0.000 1.085 251 L CA 1.268 56.051 54.840 -0.094 0.000 0.755 251 L CB -0.546 41.385 42.059 -0.213 0.000 0.904 251 L HN 0.276 nan 8.230 nan 0.000 0.435 252 I N -0.298 120.244 120.570 -0.047 0.000 2.226 252 I HA -0.257 3.913 4.170 0.000 0.000 0.245 252 I C 2.500 178.582 176.117 -0.059 0.000 1.100 252 I CA 1.337 62.614 61.300 -0.039 0.000 1.374 252 I CB -0.246 37.746 38.000 -0.013 0.000 1.057 252 I HN 0.304 nan 8.210 nan 0.000 0.413 253 E N 0.657 120.805 120.200 -0.087 0.000 2.072 253 E HA -0.222 4.128 4.350 0.000 0.000 0.191 253 E C 2.262 178.783 176.600 -0.131 0.000 0.985 253 E CA 1.023 57.358 56.400 -0.108 0.000 0.801 253 E CB -0.108 29.512 29.700 -0.134 0.000 0.750 253 E HN 0.468 nan 8.360 nan 0.000 0.452 254 L N 1.113 122.217 121.223 -0.198 0.000 2.017 254 L HA -0.184 4.156 4.340 0.000 0.000 0.208 254 L C 2.235 179.081 176.870 -0.041 0.000 1.073 254 L CA 1.071 55.822 54.840 -0.148 0.000 0.745 254 L CB -0.090 41.865 42.059 -0.172 0.000 0.894 254 L HN 0.089 nan 8.230 nan 0.000 0.432 255 I N 0.315 120.862 120.570 -0.039 0.000 2.286 255 I HA -0.283 3.887 4.170 0.000 0.000 0.248 255 I C 2.180 178.301 176.117 0.006 0.000 1.115 255 I CA 1.705 63.007 61.300 0.004 0.000 1.392 255 I CB -1.384 36.616 38.000 -0.000 0.000 1.065 255 I HN 0.459 nan 8.210 nan 0.000 0.418 256 D N 0.813 121.207 120.400 -0.011 0.000 2.117 256 D HA -0.181 4.459 4.640 0.000 0.000 0.197 256 D C 2.366 178.675 176.300 0.015 0.000 0.987 256 D CA 1.303 55.302 54.000 -0.001 0.000 0.829 256 D CB 0.123 40.915 40.800 -0.013 0.000 0.961 256 D HN 0.181 nan 8.370 nan 0.000 0.460 257 R N -0.330 120.173 120.500 0.006 0.000 2.090 257 R HA -0.028 4.312 4.340 0.000 0.000 0.228 257 R C 2.399 178.736 176.300 0.062 0.000 1.110 257 R CA 0.945 57.057 56.100 0.020 0.000 0.973 257 R CB -0.221 30.077 30.300 -0.004 0.000 0.869 257 R HN 0.168 nan 8.270 nan 0.000 0.440 258 V N 1.423 121.388 119.914 0.085 0.000 2.358 258 V HA -0.242 3.878 4.120 0.000 0.000 0.246 258 V C 1.909 178.154 176.094 0.253 0.000 1.047 258 V CA 2.122 64.523 62.300 0.169 0.000 1.035 258 V CB -0.531 31.391 31.823 0.165 0.000 0.658 258 V HN 0.304 nan 8.190 nan 0.000 0.452 259 D N 0.312 120.801 120.400 0.148 0.000 2.123 259 D HA -0.229 4.411 4.640 0.000 0.000 0.196 259 D C 1.768 178.176 176.300 0.181 0.000 0.992 259 D CA 1.569 55.657 54.000 0.146 0.000 0.833 259 D CB -0.185 40.650 40.800 0.058 0.000 0.954 259 D HN 0.388 nan 8.370 nan 0.000 0.455 260 D N -0.244 120.225 120.400 0.115 0.000 2.133 260 D HA -0.164 4.477 4.640 0.000 0.000 0.195 260 D C 2.230 178.588 176.300 0.098 0.000 0.997 260 D CA 0.737 54.788 54.000 0.084 0.000 0.840 260 D CB -0.296 40.532 40.800 0.046 0.000 0.947 260 D HN 0.399 nan 8.370 nan 0.000 0.452 261 I N -0.245 120.397 120.570 0.119 0.000 2.226 261 I HA -0.298 3.872 4.170 0.000 0.000 0.245 261 I C 2.123 178.293 176.117 0.088 0.000 1.100 261 I CA 0.954 62.293 61.300 0.065 0.000 1.374 261 I CB -0.201 37.810 38.000 0.017 0.000 1.057 261 I HN 0.005 nan 8.210 nan 0.000 0.413 262 Y N 0.888 121.281 120.300 0.155 0.000 2.114 262 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 262 Y C 2.743 178.745 175.900 0.170 0.000 1.143 262 Y CA 1.249 59.485 58.100 0.227 0.000 1.135 262 Y CB -0.361 38.206 38.460 0.178 0.000 0.980 262 Y HN -0.003 nan 8.280 nan 0.000 0.499 263 R N 0.229 120.895 120.500 0.277 0.000 2.091 263 R HA -0.156 4.184 4.340 0.000 0.000 0.238 263 R C 1.407 177.746 176.300 0.066 0.000 1.136 263 R CA 1.273 57.474 56.100 0.167 0.000 0.959 263 R CB -1.064 29.298 30.300 0.105 0.000 0.856 263 R HN 0.451 nan 8.270 nan 0.000 0.437 264 N N 0.567 119.280 118.700 0.022 0.000 2.521 264 N HA -0.041 4.699 4.740 0.000 0.000 0.188 264 N C -0.127 175.306 175.510 -0.129 0.000 1.146 264 N CA 0.439 53.466 53.050 -0.037 0.000 0.893 264 N CB 0.172 38.643 38.487 -0.025 0.000 0.975 264 N HN 0.109 nan 8.380 nan 0.000 0.451 265 T N 1.015 115.426 114.554 -0.237 0.000 2.794 265 T HA 0.373 4.723 4.350 0.000 0.000 0.296 265 T C 0.156 174.415 174.700 -0.735 0.000 0.949 265 T CA -0.455 61.305 62.100 -0.568 0.000 1.101 265 T CB 1.425 69.693 68.868 -0.999 0.000 0.905 265 T HN 0.054 nan 8.240 nan 0.000 0.516 266 A N 3.399 125.908 122.820 -0.519 0.000 2.444 266 A HA 0.367 4.687 4.320 0.000 0.000 0.332 266 A C 0.598 178.016 177.584 -0.276 0.000 1.430 266 A CA -0.865 50.996 52.037 -0.293 0.000 0.975 266 A CB -0.216 18.724 19.000 -0.099 0.000 1.147 266 A HN 1.115 nan 8.150 nan 0.000 0.524 267 W N 1.220 122.641 121.300 0.202 0.000 2.560 267 W HA -0.081 4.579 4.660 0.000 0.000 0.252 267 W C 0.839 177.375 176.519 0.029 0.000 1.242 267 W CA 0.943 58.401 57.345 0.188 0.000 1.242 267 W CB 0.211 29.920 29.460 0.415 0.000 1.136 267 W HN 0.811 nan 8.180 nan 0.000 0.625 268 D N -1.669 118.814 120.400 0.138 0.000 2.535 268 D HA -0.019 4.621 4.640 0.000 0.000 0.229 268 D C 0.490 176.758 176.300 -0.054 0.000 1.238 268 D CA -0.083 53.855 54.000 -0.104 0.000 0.824 268 D CB -1.105 39.600 40.800 -0.159 0.000 1.045 268 D HN -0.017 nan 8.370 nan 0.000 0.500 269 N N -0.280 118.400 118.700 -0.034 0.000 2.690 269 N HA -0.237 4.503 4.740 0.000 0.000 0.249 269 N C 0.548 176.048 175.510 -0.017 0.000 1.125 269 N CA 1.226 54.251 53.050 -0.042 0.000 0.794 269 N CB -0.993 37.464 38.487 -0.050 0.000 1.152 269 N HN 0.591 nan 8.380 nan 0.000 0.571 270 A N -0.192 122.638 122.820 0.017 0.000 2.733 270 A HA 0.726 5.046 4.320 0.000 0.000 0.210 270 A C 1.478 179.104 177.584 0.070 0.000 2.062 270 A CA 0.747 52.807 52.037 0.038 0.000 1.765 270 A CB -0.365 18.660 19.000 0.042 0.000 1.287 270 A HN 0.215 nan 8.150 nan 0.000 0.395 271 G N -1.435 107.441 108.800 0.128 0.000 3.519 271 G HA2 0.366 4.326 3.960 0.000 0.000 0.269 271 G HA3 0.366 4.326 3.960 0.000 0.000 0.269 271 G C -0.380 174.671 174.900 0.252 0.000 1.028 271 G CA -0.003 45.185 45.100 0.146 0.000 0.809 271 G HN 0.258 nan 8.290 nan 0.000 0.521 272 F N 3.600 123.642 119.950 0.153 0.000 2.605 272 F HA 0.406 4.934 4.527 0.000 0.000 0.352 272 F C 0.924 176.936 175.800 0.355 0.000 1.236 272 F CA -1.110 57.071 58.000 0.302 0.000 1.267 272 F CB -0.133 39.087 39.000 0.367 0.000 1.632 272 F HN 0.103 nan 8.300 nan 0.000 0.639 273 K N 0.906 121.381 120.400 0.126 0.000 2.126 273 K HA 0.819 5.139 4.320 0.000 0.000 0.245 273 K C 0.551 177.189 176.600 0.063 0.000 1.068 273 K CA -0.559 55.785 56.287 0.094 0.000 0.877 273 K CB 1.119 33.624 32.500 0.008 0.000 1.406 273 K HN 0.317 nan 8.250 nan 0.000 0.490 274 G N -0.753 108.083 108.800 0.059 0.000 2.175 274 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 274 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 274 G C -0.807 174.042 174.900 -0.085 0.000 0.982 274 G CA 0.261 45.331 45.100 -0.050 0.000 0.641 274 G HN 0.438 nan 8.290 nan 0.000 0.527 275 Y N 0.637 121.054 120.300 0.195 0.000 2.310 275 Y HA 0.579 5.129 4.550 0.000 0.000 0.326 275 Y C 1.114 177.213 175.900 0.331 0.000 1.151 275 Y CA 0.748 59.025 58.100 0.296 0.000 1.195 275 Y CB 1.850 40.563 38.460 0.421 0.000 1.210 275 Y HN 0.467 nan 8.280 nan 0.000 0.483 276 G N 1.616 110.622 108.800 0.343 0.000 2.588 276 G HA2 0.532 4.492 3.960 0.000 0.000 0.281 276 G HA3 0.532 4.492 3.960 0.000 0.000 0.281 276 G C -1.427 173.473 174.900 0.001 0.000 1.223 276 G CA -0.656 44.548 45.100 0.174 0.000 0.871 276 G HN 0.687 nan 8.290 nan 0.000 0.492 277 I N -2.915 117.605 120.570 -0.082 0.000 3.170 277 I HA 0.915 5.085 4.170 0.000 0.000 0.312 277 I C -0.914 175.163 176.117 -0.067 0.000 1.085 277 I CA -1.061 60.175 61.300 -0.107 0.000 0.999 277 I CB 2.492 40.406 38.000 -0.144 0.000 1.233 277 I HN 0.625 nan 8.210 nan 0.000 0.467 278 Q N 1.854 121.617 119.800 -0.062 0.000 2.443 278 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 278 Q C -1.857 174.128 176.000 -0.025 0.000 0.967 278 Q CA -0.570 55.210 55.803 -0.038 0.000 0.951 278 Q CB 2.614 31.327 28.738 -0.042 0.000 1.459 278 Q HN 0.735 nan 8.270 nan 0.000 0.415 279 I N 3.155 123.720 120.570 -0.008 0.000 2.618 279 I HA -0.043 4.127 4.170 0.000 0.000 0.284 279 I C 1.047 177.165 176.117 0.002 0.000 1.146 279 I CA 0.624 61.928 61.300 0.007 0.000 1.425 279 I CB 0.936 38.944 38.000 0.013 0.000 1.383 279 I HN 0.813 nan 8.210 nan 0.000 0.562 280 E N 4.545 124.749 120.200 0.006 0.000 2.256 280 E HA 0.081 4.431 4.350 0.000 0.000 0.198 280 E C 0.221 176.827 176.600 0.010 0.000 0.908 280 E CA 0.272 56.673 56.400 0.001 0.000 0.915 280 E CB 0.630 30.325 29.700 -0.008 0.000 0.890 280 E HN 0.655 nan 8.360 nan 0.000 0.484 281 Q N 0.155 119.969 119.800 0.023 0.000 2.353 281 Q HA 0.425 4.765 4.340 0.000 0.000 0.275 281 Q C -1.697 174.332 176.000 0.050 0.000 1.029 281 Q CA -0.610 55.212 55.803 0.031 0.000 0.848 281 Q CB 1.524 30.278 28.738 0.026 0.000 1.390 281 Q HN 0.155 nan 8.270 nan 0.000 0.401 282 I N 2.910 123.510 120.570 0.049 0.000 2.433 282 I HA 0.545 4.715 4.170 0.000 0.000 0.292 282 I C -0.633 175.524 176.117 0.067 0.000 1.001 282 I CA -1.008 60.330 61.300 0.063 0.000 1.119 282 I CB 1.636 39.666 38.000 0.050 0.000 1.289 282 I HN 0.385 nan 8.210 nan 0.000 0.438 283 R N 6.900 127.454 120.500 0.090 0.000 2.409 283 R HA 0.589 4.929 4.340 0.000 0.000 0.313 283 R C -0.989 175.365 176.300 0.090 0.000 0.953 283 R CA -0.661 55.494 56.100 0.091 0.000 0.849 283 R CB 1.698 32.074 30.300 0.126 0.000 1.171 283 R HN 0.584 nan 8.270 nan 0.000 0.458 284 I N 4.966 125.561 120.570 0.041 0.000 2.359 284 I HA 0.279 4.449 4.170 0.000 0.000 0.284 284 I C 0.254 176.315 176.117 -0.092 0.000 1.018 284 I CA -0.581 60.717 61.300 -0.003 0.000 1.173 284 I CB 1.135 39.113 38.000 -0.037 0.000 1.326 284 I HN 0.261 nan 8.210 nan 0.000 0.462 285 L N 7.004 128.211 121.223 -0.026 0.000 2.385 285 L HA 0.203 4.543 4.340 0.000 0.000 0.285 285 L C 1.710 178.481 176.870 -0.165 0.000 1.125 285 L CA -0.210 54.606 54.840 -0.040 0.000 0.890 285 L CB 0.327 42.432 42.059 0.076 0.000 1.251 285 L HN 0.804 nan 8.230 nan 0.000 0.445 286 K N 2.527 122.715 120.400 -0.353 0.000 2.063 286 K HA -0.093 4.227 4.320 0.000 0.000 0.208 286 K C 1.048 177.606 176.600 -0.071 0.000 1.048 286 K CA 1.724 57.690 56.287 -0.534 0.000 0.928 286 K CB -0.353 31.908 32.500 -0.399 0.000 0.713 286 K HN 0.747 nan 8.250 nan 0.000 0.442 287 S N -0.806 114.872 115.700 -0.036 0.000 2.599 287 S HA 0.662 5.132 4.470 0.000 0.000 0.287 287 S C -3.165 171.379 174.600 -0.093 0.000 1.105 287 S CA -1.840 56.351 58.200 -0.015 0.000 0.899 287 S CB 2.350 65.528 63.200 -0.037 0.000 1.100 287 S HN 0.099 nan 8.310 nan 0.000 0.482 288 P HA 0.137 nan 4.420 nan 0.000 0.269 288 P C -0.875 176.288 177.300 -0.228 0.000 1.211 288 P CA 0.004 62.826 63.100 -0.463 0.000 0.781 288 P CB 0.253 31.611 31.700 -0.570 0.000 0.877 289 Q N 1.646 121.317 119.800 -0.214 0.000 2.274 289 Q HA 0.134 4.474 4.340 0.000 0.000 0.256 289 Q C -0.599 175.298 176.000 -0.172 0.000 0.927 289 Q CA 0.002 55.635 55.803 -0.283 0.000 0.939 289 Q CB 0.292 28.629 28.738 -0.668 0.000 1.201 289 Q HN 0.296 nan 8.270 nan 0.000 0.426 290 E N 2.215 122.334 120.200 -0.135 0.000 2.366 290 E HA 0.241 4.591 4.350 0.000 0.000 0.266 290 E C -0.702 175.873 176.600 -0.041 0.000 1.015 290 E CA -0.270 56.088 56.400 -0.070 0.000 0.906 290 E CB 0.719 30.387 29.700 -0.054 0.000 0.979 290 E HN 0.504 nan 8.360 nan 0.000 0.443 291 V N 0.606 120.521 119.914 0.002 0.000 2.444 291 V HA 0.367 4.487 4.120 0.000 0.000 0.294 291 V C -0.173 175.942 176.094 0.036 0.000 1.022 291 V CA -1.244 61.079 62.300 0.038 0.000 0.850 291 V CB 1.215 33.087 31.823 0.082 0.000 0.992 291 V HN 0.497 nan 8.190 nan 0.000 0.426 292 K N 3.941 124.363 120.400 0.037 0.000 2.344 292 K HA 0.239 4.559 4.320 0.000 0.000 0.260 292 K C -2.413 174.207 176.600 0.034 0.000 0.988 292 K CA -1.039 55.267 56.287 0.031 0.000 0.909 292 K CB -0.214 32.306 32.500 0.033 0.000 0.968 292 K HN 0.507 nan 8.250 nan 0.000 0.505 293 P HA -0.125 nan 4.420 nan 0.000 0.260 293 P C 0.629 177.948 177.300 0.030 0.000 1.172 293 P CA 1.374 64.490 63.100 0.026 0.000 0.760 293 P CB 0.311 32.023 31.700 0.020 0.000 0.773 294 G N 0.673 109.494 108.800 0.036 0.000 2.304 294 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 294 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 294 G C 0.436 175.355 174.900 0.033 0.000 1.014 294 G CA 0.387 45.510 45.100 0.039 0.000 0.619 294 G HN 0.857 nan 8.290 nan 0.000 0.525 295 E N 0.722 120.944 120.200 0.037 0.000 2.374 295 E HA 0.710 5.060 4.350 0.000 0.000 0.260 295 E C 0.198 176.830 176.600 0.053 0.000 1.101 295 E CA 0.617 57.043 56.400 0.043 0.000 0.907 295 E CB 0.445 30.187 29.700 0.069 0.000 1.014 295 E HN 0.734 nan 8.360 nan 0.000 0.427 296 K N 0.212 120.652 120.400 0.066 0.000 2.443 296 K HA 0.621 4.941 4.320 0.000 0.000 0.251 296 K C -1.048 175.742 176.600 0.317 0.000 0.972 296 K CA -0.913 55.452 56.287 0.131 0.000 0.833 296 K CB 2.109 34.581 32.500 -0.047 0.000 1.317 296 K HN 0.682 nan 8.250 nan 0.000 0.441 297 H N 1.205 120.480 119.070 0.341 0.000 3.085 297 H HA 0.020 4.576 4.556 0.000 0.000 0.356 297 H C -0.260 175.293 175.328 0.375 0.000 1.178 297 H CA -0.534 55.696 56.048 0.304 0.000 1.214 297 H CB 1.002 30.847 29.762 0.138 0.000 1.881 297 H HN 0.737 nan 8.280 nan 0.000 0.538 298 Y N 3.172 123.444 120.300 -0.047 0.000 2.333 298 Y HA -0.105 4.446 4.550 0.000 0.000 0.290 298 Y C 1.141 177.169 175.900 0.213 0.000 1.144 298 Y CA 1.613 59.634 58.100 -0.131 0.000 1.228 298 Y CB -0.306 38.043 38.460 -0.184 0.000 0.985 298 Y HN 0.351 nan 8.280 nan 0.000 0.542 299 N N 1.058 119.745 118.700 -0.023 0.000 2.276 299 N HA 0.095 4.835 4.740 0.000 0.000 0.212 299 N C -0.038 175.648 175.510 0.293 0.000 1.127 299 N CA -0.195 52.928 53.050 0.122 0.000 0.834 299 N CB -0.289 38.101 38.487 -0.160 0.000 1.014 299 N HN 0.562 nan 8.380 nan 0.000 0.491 300 M N -1.921 117.910 119.600 0.385 0.000 2.228 300 M HA 0.410 4.890 4.480 0.000 0.000 0.326 300 M C 1.198 177.682 176.300 0.306 0.000 1.122 300 M CA -0.215 55.241 55.300 0.259 0.000 1.161 300 M CB 1.020 33.800 32.600 0.299 0.000 1.437 300 M HN -0.090 nan 8.290 nan 0.000 0.465 301 A N 1.787 124.665 122.820 0.096 0.000 1.902 301 A HA 0.074 4.394 4.320 0.000 0.000 0.217 301 A C 1.425 179.147 177.584 0.229 0.000 1.181 301 A CA 2.129 54.234 52.037 0.113 0.000 0.623 301 A CB -0.995 18.009 19.000 0.007 0.000 0.818 301 A HN 0.908 nan 8.150 nan 0.000 0.443 302 K N 0.791 121.293 120.400 0.169 0.000 2.144 302 K HA 0.566 4.886 4.320 0.000 0.000 0.270 302 K C 0.303 176.958 176.600 0.092 0.000 1.005 302 K CA 0.025 56.379 56.287 0.113 0.000 0.932 302 K CB 0.331 32.856 32.500 0.042 0.000 1.021 302 K HN 0.894 nan 8.250 nan 0.000 0.462 303 S N -0.161 115.540 115.700 0.002 0.000 2.632 303 S HA 0.655 5.125 4.470 0.000 0.000 0.267 303 S C -0.439 173.828 174.600 -0.556 0.000 1.276 303 S CA -0.478 57.586 58.200 -0.227 0.000 0.998 303 S CB 0.446 63.668 63.200 0.036 0.000 0.953 303 S HN 0.852 nan 8.310 nan 0.000 0.547 304 Y N 1.538 121.053 120.300 -1.308 0.000 2.524 304 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 304 Y C -2.352 173.282 175.900 -0.443 0.000 1.005 304 Y CA -2.231 55.314 58.100 -0.925 0.000 1.025 304 Y CB 2.399 40.033 38.460 -1.376 0.000 1.275 304 Y HN 0.493 nan 8.280 nan 0.000 0.460 305 P HA -0.084 nan 4.420 nan 0.000 0.224 305 P C -0.217 176.725 177.300 -0.597 0.000 1.157 305 P CA 0.922 63.340 63.100 -1.136 0.000 0.799 305 P CB 0.448 31.677 31.700 -0.785 0.000 0.809 306 N N 0.830 119.342 118.700 -0.313 0.000 2.555 306 N HA 0.066 4.806 4.740 0.000 0.000 0.244 306 N C 1.243 176.661 175.510 -0.153 0.000 1.114 306 N CA 0.371 53.305 53.050 -0.193 0.000 0.963 306 N CB 0.471 38.893 38.487 -0.108 0.000 1.276 306 N HN 0.070 nan 8.380 nan 0.000 0.510 307 E N 2.333 122.436 120.200 -0.161 0.000 2.219 307 E HA -0.254 4.096 4.350 0.000 0.000 0.198 307 E C 1.609 178.178 176.600 -0.052 0.000 0.998 307 E CA 2.061 58.401 56.400 -0.101 0.000 0.818 307 E CB -0.962 28.690 29.700 -0.081 0.000 0.741 307 E HN 0.840 nan 8.360 nan 0.000 0.477 308 E N -0.042 120.127 120.200 -0.052 0.000 2.208 308 E HA 0.210 4.560 4.350 0.000 0.000 0.193 308 E C 1.703 178.292 176.600 -0.017 0.000 0.988 308 E CA 1.271 57.654 56.400 -0.028 0.000 0.828 308 E CB -0.891 28.791 29.700 -0.030 0.000 0.763 308 E HN 0.930 nan 8.360 nan 0.000 0.478 309 K N 1.074 121.461 120.400 -0.022 0.000 2.107 309 K HA 0.362 4.682 4.320 0.000 0.000 0.251 309 K C 0.783 177.385 176.600 0.004 0.000 1.012 309 K CA 0.187 56.469 56.287 -0.008 0.000 0.920 309 K CB 0.408 32.907 32.500 -0.002 0.000 1.033 309 K HN 0.267 nan 8.250 nan 0.000 0.478 310 D N -0.562 119.834 120.400 -0.006 0.000 2.144 310 D HA 0.019 4.659 4.640 0.000 0.000 0.199 310 D C 0.561 176.866 176.300 0.009 0.000 0.984 310 D CA 1.961 55.951 54.000 -0.017 0.000 0.834 310 D CB 0.153 40.908 40.800 -0.076 0.000 0.955 310 D HN 0.808 nan 8.370 nan 0.000 0.465 311 A N -1.407 121.427 122.820 0.024 0.000 2.384 311 A HA 0.538 4.858 4.320 0.000 0.000 0.312 311 A C -1.041 176.733 177.584 0.317 0.000 1.113 311 A CA -0.807 51.299 52.037 0.115 0.000 0.779 311 A CB 0.429 19.349 19.000 -0.134 0.000 1.307 311 A HN 0.207 nan 8.150 nan 0.000 0.436 312 W N 0.211 121.640 121.300 0.215 0.000 1.975 312 W HA 0.337 4.997 4.660 0.000 0.000 0.359 312 W C 0.519 177.199 176.519 0.268 0.000 1.363 312 W CA 0.999 58.498 57.345 0.255 0.000 1.376 312 W CB 0.319 29.953 29.460 0.290 0.000 1.231 312 W HN 0.765 nan 8.180 nan 0.000 0.641 313 D N 0.291 120.986 120.400 0.491 0.000 2.343 313 D HA 0.042 4.682 4.640 0.000 0.000 0.255 313 D C 0.888 177.314 176.300 0.211 0.000 1.187 313 D CA -0.045 54.120 54.000 0.275 0.000 0.875 313 D CB 1.390 42.320 40.800 0.216 0.000 1.136 313 D HN 0.188 nan 8.370 nan 0.000 0.469 314 V N 4.916 124.786 119.914 -0.074 0.000 2.324 314 V HA -0.252 3.868 4.120 0.000 0.000 0.250 314 V C 2.184 178.148 176.094 -0.216 0.000 1.060 314 V CA 2.331 64.364 62.300 -0.445 0.000 1.042 314 V CB -0.476 30.774 31.823 -0.955 0.000 0.650 314 V HN 0.765 nan 8.190 nan 0.000 0.450 315 K N -1.043 119.295 120.400 -0.104 0.000 2.057 315 K HA -0.187 4.133 4.320 0.000 0.000 0.207 315 K C 2.193 178.820 176.600 0.044 0.000 1.049 315 K CA 2.229 58.493 56.287 -0.039 0.000 0.931 315 K CB -0.256 32.243 32.500 -0.002 0.000 0.714 315 K HN 0.500 nan 8.250 nan 0.000 0.440 316 M N 0.509 120.191 119.600 0.135 0.000 2.175 316 M HA -0.153 4.327 4.480 0.000 0.000 0.264 316 M C 2.171 178.609 176.300 0.230 0.000 1.063 316 M CA 0.923 56.367 55.300 0.241 0.000 1.119 316 M CB -0.240 32.601 32.600 0.403 0.000 1.377 316 M HN 0.209 nan 8.290 nan 0.000 0.415 317 L N 0.686 122.010 121.223 0.168 0.000 2.046 317 L HA -0.171 4.169 4.340 0.000 0.000 0.208 317 L C 2.133 178.880 176.870 -0.206 0.000 1.077 317 L CA 1.697 56.390 54.840 -0.244 0.000 0.747 317 L CB -0.891 41.007 42.059 -0.268 0.000 0.896 317 L HN 0.216 nan 8.230 nan 0.000 0.432 318 L N -0.181 120.964 121.223 -0.129 0.000 2.046 318 L HA -0.202 4.138 4.340 0.000 0.000 0.208 318 L C 2.492 179.399 176.870 0.062 0.000 1.077 318 L CA 2.045 56.825 54.840 -0.100 0.000 0.747 318 L CB -0.834 41.078 42.059 -0.244 0.000 0.896 318 L HN 0.540 nan 8.230 nan 0.000 0.432 319 E N -1.279 118.984 120.200 0.105 0.000 2.072 319 E HA -0.297 4.053 4.350 0.000 0.000 0.191 319 E C 2.150 178.803 176.600 0.089 0.000 0.985 319 E CA 1.085 57.565 56.400 0.133 0.000 0.801 319 E CB -0.009 29.746 29.700 0.091 0.000 0.750 319 E HN 0.550 nan 8.360 nan 0.000 0.452 320 Q N 0.074 119.910 119.800 0.059 0.000 2.050 320 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 320 Q C 1.844 177.894 176.000 0.084 0.000 0.980 320 Q CA 1.811 57.664 55.803 0.082 0.000 0.840 320 Q CB -0.599 28.148 28.738 0.016 0.000 0.898 320 Q HN 0.373 nan 8.270 nan 0.000 0.424 321 F N 0.314 120.137 119.950 -0.211 0.000 2.120 321 F HA -0.206 4.321 4.527 0.000 0.000 0.300 321 F C 2.082 177.712 175.800 -0.284 0.000 1.095 321 F CA 1.946 59.662 58.000 -0.474 0.000 1.249 321 F CB -0.742 37.897 39.000 -0.601 0.000 0.995 321 F HN 0.041 nan 8.300 nan 0.000 0.480 322 S N 0.218 115.759 115.700 -0.264 0.000 2.382 322 S HA -0.204 4.266 4.470 0.000 0.000 0.228 322 S C 1.841 176.347 174.600 -0.156 0.000 1.027 322 S CA 1.349 59.399 58.200 -0.249 0.000 0.991 322 S CB -0.903 62.314 63.200 0.029 0.000 0.823 322 S HN 0.544 nan 8.310 nan 0.000 0.469 323 F N 2.739 122.587 119.950 -0.171 0.000 2.113 323 F HA -0.119 4.408 4.527 0.000 0.000 0.297 323 F C 1.861 177.599 175.800 -0.103 0.000 1.103 323 F CA 1.469 59.400 58.000 -0.115 0.000 1.248 323 F CB -0.343 38.611 39.000 -0.077 0.000 0.999 323 F HN 0.099 nan 8.300 nan 0.000 0.475 324 D N 0.192 120.499 120.400 -0.154 0.000 2.149 324 D HA -0.116 4.524 4.640 0.000 0.000 0.201 324 D C 2.034 178.222 176.300 -0.186 0.000 0.972 324 D CA 1.148 55.045 54.000 -0.172 0.000 0.835 324 D CB -0.210 40.611 40.800 0.035 0.000 0.966 324 D HN 0.331 nan 8.370 nan 0.000 0.476 325 I N 0.905 121.268 120.570 -0.346 0.000 3.684 325 I HA 0.060 4.230 4.170 0.000 0.000 0.304 325 I C 1.940 177.903 176.117 -0.257 0.000 1.278 325 I CA -0.132 60.968 61.300 -0.334 0.000 1.272 325 I CB -0.325 37.262 38.000 -0.688 0.000 1.029 325 I HN -0.170 nan 8.210 nan 0.000 0.458 326 A N 0.597 123.287 122.820 -0.218 0.000 1.894 326 A HA -0.344 3.976 4.320 0.000 0.000 0.220 326 A C 2.125 179.695 177.584 -0.023 0.000 1.237 326 A CA 2.508 54.525 52.037 -0.033 0.000 0.660 326 A CB -0.830 18.132 19.000 -0.063 0.000 0.835 326 A HN 0.472 nan 8.150 nan 0.000 0.461 327 E N -0.127 120.036 120.200 -0.062 0.000 2.070 327 E HA -0.195 4.155 4.350 0.000 0.000 0.197 327 E C 1.992 178.524 176.600 -0.113 0.000 1.004 327 E CA 1.772 58.136 56.400 -0.060 0.000 0.805 327 E CB -0.329 29.342 29.700 -0.048 0.000 0.744 327 E HN 0.815 nan 8.360 nan 0.000 0.451 328 E N 0.247 120.381 120.200 -0.110 0.000 2.047 328 E HA -0.111 4.239 4.350 0.000 0.000 0.191 328 E C 2.139 178.636 176.600 -0.171 0.000 0.987 328 E CA 0.839 57.174 56.400 -0.108 0.000 0.799 328 E CB -0.226 29.437 29.700 -0.062 0.000 0.752 328 E HN 0.278 nan 8.360 nan 0.000 0.449 329 A N 1.772 124.461 122.820 -0.218 0.000 2.032 329 A HA -0.235 4.085 4.320 0.000 0.000 0.221 329 A C 2.317 179.616 177.584 -0.475 0.000 1.165 329 A CA 1.955 53.831 52.037 -0.268 0.000 0.645 329 A CB -0.724 18.144 19.000 -0.220 0.000 0.807 329 A HN 0.337 nan 8.150 nan 0.000 0.453 330 S N -0.531 114.751 115.700 -0.698 0.000 2.474 330 S HA -0.081 4.389 4.470 0.000 0.000 0.235 330 S C 1.461 175.819 174.600 -0.404 0.000 0.997 330 S CA 1.344 58.994 58.200 -0.917 0.000 0.949 330 S CB -0.229 62.534 63.200 -0.729 0.000 0.766 330 S HN 0.659 nan 8.310 nan 0.000 0.517 331 K N 0.832 121.079 120.400 -0.256 0.000 2.367 331 K HA 0.269 4.589 4.320 0.000 0.000 0.194 331 K C 0.234 176.769 176.600 -0.108 0.000 1.027 331 K CA 0.187 56.387 56.287 -0.145 0.000 1.075 331 K CB 0.870 33.309 32.500 -0.101 0.000 0.845 331 K HN 0.487 nan 8.250 nan 0.000 0.529 332 V N -3.534 116.308 119.914 -0.120 0.000 3.126 332 V HA 0.223 4.343 4.120 0.000 0.000 0.314 332 V C 1.197 177.250 176.094 -0.068 0.000 1.138 332 V CA -1.298 60.956 62.300 -0.077 0.000 1.034 332 V CB 1.230 33.021 31.823 -0.053 0.000 1.075 332 V HN 0.110 nan 8.190 nan 0.000 0.442 333 c N 1.092 119.659 118.600 -0.055 0.000 2.432 333 c HA 0.292 4.862 4.570 0.000 0.000 0.277 333 c C 0.676 174.746 174.090 -0.033 0.000 1.249 333 c CA 0.867 57.167 56.329 -0.049 0.000 1.725 333 c CB -1.242 41.199 42.510 -0.115 0.000 2.028 333 c HN 0.688 nan 8.230 nan 0.000 0.477 334 L N -0.210 121.000 121.223 -0.020 0.000 2.424 334 L HA 0.641 4.981 4.340 0.000 0.000 0.258 334 L C -0.700 176.209 176.870 0.065 0.000 0.995 334 L CA -0.372 54.488 54.840 0.034 0.000 0.821 334 L CB 1.871 43.964 42.059 0.056 0.000 1.383 334 L HN 0.177 nan 8.230 nan 0.000 0.410 335 A N 0.611 123.496 122.820 0.109 0.000 2.343 335 A HA 0.723 5.043 4.320 0.000 0.000 0.316 335 A C -1.681 176.072 177.584 0.282 0.000 1.104 335 A CA -0.316 51.819 52.037 0.163 0.000 0.768 335 A CB 0.999 20.035 19.000 0.059 0.000 1.213 335 A HN 0.786 nan 8.150 nan 0.000 0.456 336 H N 1.301 120.461 119.070 0.150 0.000 2.589 336 H HA 0.598 5.154 4.556 0.000 0.000 0.351 336 H C -1.339 173.837 175.328 -0.253 0.000 1.074 336 H CA -0.520 55.495 56.048 -0.054 0.000 1.203 336 H CB 1.503 31.193 29.762 -0.119 0.000 1.558 336 H HN 0.646 nan 8.280 nan 0.000 0.522 337 L N 5.609 126.231 121.223 -1.002 0.000 2.272 337 L HA 0.434 4.774 4.340 0.000 0.000 0.289 337 L C -1.712 174.670 176.870 -0.813 0.000 1.032 337 L CA -0.080 54.137 54.840 -1.039 0.000 0.810 337 L CB -0.097 40.897 42.059 -1.775 0.000 1.205 337 L HN 0.519 nan 8.230 nan 0.000 0.422 338 F N 4.106 123.826 119.950 -0.382 0.000 2.388 338 F HA 0.576 5.103 4.527 0.000 0.000 0.358 338 F C 0.695 176.308 175.800 -0.312 0.000 1.122 338 F CA -0.209 57.543 58.000 -0.413 0.000 1.056 338 F CB 1.800 40.309 39.000 -0.818 0.000 1.155 338 F HN 0.566 nan 8.300 nan 0.000 0.461 339 T N 2.075 116.669 114.554 0.066 0.000 2.807 339 T HA 0.454 4.804 4.350 0.000 0.000 0.277 339 T C -1.863 173.075 174.700 0.397 0.000 1.006 339 T CA -0.425 61.795 62.100 0.200 0.000 1.006 339 T CB 1.067 69.960 68.868 0.041 0.000 1.274 339 T HN 0.417 nan 8.240 nan 0.000 0.569 340 Y N 2.303 122.678 120.300 0.126 0.000 2.592 340 Y HA 0.410 4.960 4.550 0.000 0.000 0.354 340 Y C -0.705 175.123 175.900 -0.119 0.000 1.063 340 Y CA -0.551 57.575 58.100 0.043 0.000 1.205 340 Y CB 0.202 38.716 38.460 0.089 0.000 1.106 340 Y HN 0.642 nan 8.280 nan 0.000 0.649 341 Q N 0.893 120.401 119.800 -0.486 0.000 2.389 341 Q HA 0.369 4.709 4.340 0.000 0.000 0.277 341 Q C -1.726 173.785 176.000 -0.814 0.000 1.082 341 Q CA -1.177 54.282 55.803 -0.573 0.000 0.810 341 Q CB 2.546 31.034 28.738 -0.415 0.000 1.374 341 Q HN 0.281 nan 8.270 nan 0.000 0.422 342 D N 1.975 122.020 120.400 -0.591 0.000 2.393 342 D HA 0.264 4.904 4.640 0.000 0.000 0.232 342 D C -1.080 174.995 176.300 -0.375 0.000 1.192 342 D CA -0.215 53.494 54.000 -0.485 0.000 0.882 342 D CB 0.109 40.708 40.800 -0.334 0.000 1.038 342 D HN 0.255 nan 8.370 nan 0.000 0.499 343 F N 1.464 121.325 119.950 -0.147 0.000 2.403 343 F HA 0.185 4.712 4.527 0.000 0.000 0.320 343 F C 1.595 177.317 175.800 -0.130 0.000 1.176 343 F CA -0.410 57.532 58.000 -0.097 0.000 1.206 343 F CB 0.377 39.331 39.000 -0.077 0.000 1.235 343 F HN 0.190 nan 8.300 nan 0.000 0.565 344 D N 1.374 121.867 120.400 0.154 0.000 2.362 344 D HA 0.113 4.753 4.640 0.000 0.000 0.242 344 D C 0.792 177.107 176.300 0.025 0.000 1.132 344 D CA 0.478 54.509 54.000 0.051 0.000 0.907 344 D CB 0.699 41.536 40.800 0.061 0.000 1.195 344 D HN 0.569 nan 8.370 nan 0.000 0.429 345 M N 0.313 119.923 119.600 0.018 0.000 2.856 345 M HA -0.283 4.197 4.480 0.000 0.000 0.189 345 M C 0.931 177.247 176.300 0.027 0.000 0.612 345 M CA 0.889 56.216 55.300 0.046 0.000 0.673 345 M CB -2.038 30.588 32.600 0.044 0.000 2.440 345 M HN 0.742 nan 8.290 nan 0.000 0.437 346 G N -0.206 108.520 108.800 -0.122 0.000 2.147 346 G HA2 -0.233 3.728 3.960 0.000 0.000 0.244 346 G HA3 -0.233 3.728 3.960 0.000 0.000 0.244 346 G C -0.013 174.857 174.900 -0.050 0.000 1.005 346 G CA 0.422 45.399 45.100 -0.205 0.000 0.713 346 G HN 0.519 nan 8.290 nan 0.000 0.515 347 T N 0.471 115.031 114.554 0.010 0.000 2.870 347 T HA 0.441 4.791 4.350 0.000 0.000 0.300 347 T C 1.708 176.497 174.700 0.149 0.000 0.989 347 T CA 0.268 62.393 62.100 0.042 0.000 1.139 347 T CB 1.236 70.092 68.868 -0.019 0.000 0.920 347 T HN 0.238 nan 8.240 nan 0.000 0.537 348 L N 1.852 123.137 121.223 0.103 0.000 2.672 348 L HA 0.405 4.746 4.340 0.000 0.000 0.236 348 L C 1.234 178.207 176.870 0.172 0.000 1.092 348 L CA -0.098 54.840 54.840 0.164 0.000 0.887 348 L CB 0.357 42.472 42.059 0.093 0.000 1.168 348 L HN 0.794 nan 8.230 nan 0.000 0.502 349 G N -0.227 108.608 108.800 0.058 0.000 2.559 349 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 349 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 349 G C -2.404 172.464 174.900 -0.052 0.000 1.424 349 G CA -0.308 44.799 45.100 0.012 0.000 0.786 349 G HN -0.196 nan 8.290 nan 0.000 0.485 350 L N -0.491 120.676 121.223 -0.094 0.000 2.582 350 L HA 0.936 5.276 4.340 0.000 0.000 0.257 350 L C -0.560 176.212 176.870 -0.162 0.000 0.974 350 L CA 0.061 54.825 54.840 -0.126 0.000 0.851 350 L CB 2.038 43.938 42.059 -0.266 0.000 1.424 350 L HN 1.805 nan 8.230 nan 0.000 0.412 351 A N 1.602 124.317 122.820 -0.175 0.000 2.608 351 A HA 0.762 5.083 4.320 0.000 0.000 0.292 351 A C -2.181 175.250 177.584 -0.254 0.000 1.066 351 A CA -0.470 51.439 52.037 -0.214 0.000 0.676 351 A CB 0.938 20.003 19.000 0.108 0.000 1.277 351 A HN 0.486 nan 8.150 nan 0.000 0.413 352 Y N -0.199 120.112 120.300 0.019 0.000 2.453 352 Y HA 0.644 5.194 4.550 0.000 0.000 0.326 352 Y C 1.480 177.395 175.900 0.025 0.000 1.186 352 Y CA 0.334 58.420 58.100 -0.023 0.000 1.200 352 Y CB 1.814 40.248 38.460 -0.043 0.000 1.247 352 Y HN 1.620 nan 8.280 nan 0.000 0.482 353 G N -0.270 108.638 108.800 0.181 0.000 2.480 353 G HA2 -0.157 3.803 3.960 0.000 0.000 0.193 353 G HA3 -0.157 3.803 3.960 0.000 0.000 0.193 353 G C 0.812 175.761 174.900 0.082 0.000 1.004 353 G CA -0.103 45.071 45.100 0.124 0.000 0.696 353 G HN 1.234 nan 8.290 nan 0.000 0.478 354 G N 0.386 109.213 108.800 0.046 0.000 3.863 354 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 354 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 354 G C 0.166 175.019 174.900 -0.080 0.000 1.018 354 G CA 1.324 46.435 45.100 0.017 0.000 0.824 354 G HN 1.624 nan 8.290 nan 0.000 0.507 355 S N -0.380 115.283 115.700 -0.062 0.000 2.546 355 S HA 0.627 5.097 4.470 0.000 0.000 0.274 355 S C -2.019 172.578 174.600 -0.005 0.000 1.121 355 S CA -1.131 57.032 58.200 -0.061 0.000 0.887 355 S CB 2.787 65.928 63.200 -0.097 0.000 1.094 355 S HN -0.084 nan 8.310 nan 0.000 0.474 356 P HA 0.098 nan 4.420 nan 0.000 0.230 356 P C 0.590 177.876 177.300 -0.023 0.000 1.158 356 P CA 0.913 64.003 63.100 -0.016 0.000 0.769 356 P CB -0.090 31.611 31.700 0.001 0.000 0.807 357 R N -0.468 120.019 120.500 -0.020 0.000 2.831 357 R HA 0.743 5.083 4.340 0.000 0.000 0.266 357 R C -0.383 175.911 176.300 -0.011 0.000 1.051 357 R CA -0.174 55.917 56.100 -0.015 0.000 0.943 357 R CB 0.059 30.354 30.300 -0.009 0.000 1.228 357 R HN 0.104 nan 8.270 nan 0.000 0.467 358 A N 0.207 123.030 122.820 0.005 0.000 2.466 358 A HA 0.403 4.724 4.320 0.000 0.000 0.238 358 A C 0.445 178.027 177.584 -0.003 0.000 1.074 358 A CA 0.784 52.832 52.037 0.018 0.000 0.774 358 A CB -0.528 18.490 19.000 0.031 0.000 1.015 358 A HN 1.525 nan 8.150 nan 0.000 0.498 359 N N -0.456 118.244 118.700 0.001 0.000 2.708 359 N HA -0.166 4.574 4.740 0.000 0.000 0.249 359 N C 0.259 175.735 175.510 -0.056 0.000 1.097 359 N CA 1.056 54.090 53.050 -0.026 0.000 0.710 359 N CB -1.289 37.174 38.487 -0.040 0.000 1.032 359 N HN 0.690 nan 8.380 nan 0.000 0.551 360 S N -0.981 114.690 115.700 -0.048 0.000 2.598 360 S HA 0.253 4.723 4.470 0.000 0.000 0.267 360 S C 0.291 174.832 174.600 -0.098 0.000 1.189 360 S CA -0.543 57.594 58.200 -0.105 0.000 1.010 360 S CB 0.376 63.550 63.200 -0.043 0.000 1.084 360 S HN 0.358 nan 8.310 nan 0.000 0.541 361 H N 0.136 119.195 119.070 -0.019 0.000 3.016 361 H HA 0.415 4.971 4.556 0.000 0.000 0.345 361 H C 1.082 176.355 175.328 -0.092 0.000 1.066 361 H CA 1.592 57.612 56.048 -0.047 0.000 1.390 361 H CB -0.280 29.362 29.762 -0.201 0.000 1.344 361 H HN 0.981 nan 8.280 nan 0.000 0.605 362 G N 0.236 109.077 108.800 0.069 0.000 2.681 362 G HA2 0.280 4.240 3.960 0.000 0.000 0.220 362 G HA3 0.280 4.240 3.960 0.000 0.000 0.220 362 G C 0.294 175.262 174.900 0.113 0.000 1.353 362 G CA -0.339 44.793 45.100 0.054 0.000 0.872 362 G HN 1.576 nan 8.290 nan 0.000 0.557 363 G N -2.765 106.124 108.800 0.148 0.000 2.627 363 G HA2 0.381 4.341 3.960 0.000 0.000 0.214 363 G HA3 0.381 4.341 3.960 0.000 0.000 0.214 363 G C 0.900 175.837 174.900 0.062 0.000 1.331 363 G CA 1.427 46.593 45.100 0.110 0.000 0.891 363 G HN 2.636 nan 8.290 nan 0.000 0.539 364 V N -2.353 117.544 119.914 -0.028 0.000 2.928 364 V HA 0.341 4.461 4.120 0.000 0.000 0.307 364 V C 1.404 177.504 176.094 0.010 0.000 1.105 364 V CA 0.167 62.433 62.300 -0.057 0.000 1.223 364 V CB -0.383 31.335 31.823 -0.174 0.000 0.930 364 V HN 2.566 nan 8.190 nan 0.000 0.499 365 c N 4.234 122.854 118.600 0.032 0.000 1.042 365 c HA -0.061 4.509 4.570 0.000 0.000 0.168 365 c C -1.540 172.592 174.090 0.070 0.000 0.436 365 c CA -0.382 55.973 56.329 0.043 0.000 2.417 365 c CB -1.904 40.625 42.510 0.032 0.000 2.598 365 c HN 1.198 nan 8.230 nan 0.000 0.793 366 P HA 0.321 nan 4.420 nan 0.000 0.267 366 P C -0.749 176.697 177.300 0.243 0.000 1.205 366 P CA 0.568 63.741 63.100 0.121 0.000 0.765 366 P CB 0.825 32.426 31.700 -0.165 0.000 0.828 367 K N 2.431 123.079 120.400 0.413 0.000 2.535 367 K HA 0.578 4.898 4.320 0.000 0.000 0.250 367 K C -0.959 175.700 176.600 0.098 0.000 0.948 367 K CA -0.795 55.617 56.287 0.209 0.000 0.796 367 K CB 1.784 34.340 32.500 0.092 0.000 1.216 367 K HN 0.457 nan 8.250 nan 0.000 0.432 368 A N 3.443 126.180 122.820 -0.139 0.000 2.425 368 A HA 0.395 4.715 4.320 0.000 0.000 0.249 368 A C -1.374 175.934 177.584 -0.460 0.000 1.084 368 A CA 0.175 51.924 52.037 -0.480 0.000 0.781 368 A CB -0.053 18.743 19.000 -0.340 0.000 1.019 368 A HN 0.631 nan 8.150 nan 0.000 0.490 369 Y N 0.304 120.415 120.300 -0.314 0.000 2.354 369 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 369 Y C -0.562 175.251 175.900 -0.146 0.000 1.011 369 Y CA -0.496 57.495 58.100 -0.181 0.000 1.099 369 Y CB 1.410 39.746 38.460 -0.208 0.000 1.179 369 Y HN 0.685 nan 8.280 nan 0.000 0.442 370 Y N 2.694 122.965 120.300 -0.048 0.000 2.496 370 Y HA 0.247 4.798 4.550 0.000 0.000 0.334 370 Y C 0.473 176.362 175.900 -0.019 0.000 1.080 370 Y CA 0.158 58.231 58.100 -0.045 0.000 1.355 370 Y CB 0.802 39.233 38.460 -0.049 0.000 1.193 370 Y HN 0.528 nan 8.280 nan 0.000 0.523 371 S N 8.733 124.086 115.700 -0.578 0.000 2.399 371 S HA 0.288 4.758 4.470 0.000 0.000 0.301 371 S C -1.689 172.563 174.600 -0.579 0.000 1.093 371 S CA -1.650 56.309 58.200 -0.402 0.000 1.077 371 S CB 0.704 63.765 63.200 -0.230 0.000 0.980 371 S HN 0.639 nan 8.310 nan 0.000 0.494 372 P HA -0.138 nan 4.420 nan 0.000 0.215 372 P C 1.414 178.659 177.300 -0.091 0.000 1.157 372 P CA 0.887 63.959 63.100 -0.047 0.000 0.874 372 P CB 0.124 31.856 31.700 0.055 0.000 0.790 373 V N -0.610 119.230 119.914 -0.123 0.000 2.453 373 V HA -0.106 4.014 4.120 0.000 0.000 0.247 373 V C 2.446 178.436 176.094 -0.174 0.000 1.048 373 V CA 2.366 64.591 62.300 -0.126 0.000 1.049 373 V CB -1.755 29.985 31.823 -0.140 0.000 0.672 373 V HN 0.186 nan 8.190 nan 0.000 0.457 374 G N -1.102 107.565 108.800 -0.220 0.000 2.572 374 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 374 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 374 G C 0.933 175.832 174.900 -0.002 0.000 1.133 374 G CA 0.386 45.407 45.100 -0.132 0.000 0.791 374 G HN 0.535 nan 8.290 nan 0.000 0.538 375 K N -1.032 119.273 120.400 -0.158 0.000 3.088 375 K HA -0.246 4.074 4.320 0.000 0.000 0.273 375 K C 0.188 176.783 176.600 -0.008 0.000 1.111 375 K CA 1.423 57.693 56.287 -0.030 0.000 0.803 375 K CB -1.350 31.200 32.500 0.083 0.000 1.226 375 K HN 0.748 nan 8.250 nan 0.000 0.485 376 K N -1.444 118.803 120.400 -0.255 0.000 2.607 376 K HA 0.344 4.664 4.320 0.000 0.000 0.287 376 K C -1.298 175.187 176.600 -0.193 0.000 0.996 376 K CA -1.145 55.101 56.287 -0.067 0.000 0.876 376 K CB 0.950 33.459 32.500 0.014 0.000 1.496 376 K HN -0.153 nan 8.250 nan 0.000 0.415 377 N N 0.737 119.413 118.700 -0.041 0.000 2.482 377 N HA 0.375 5.115 4.740 0.000 0.000 0.260 377 N C -0.253 175.126 175.510 -0.219 0.000 1.236 377 N CA -0.093 52.880 53.050 -0.129 0.000 0.938 377 N CB 0.382 38.788 38.487 -0.137 0.000 1.128 377 N HN 0.594 nan 8.380 nan 0.000 0.448 378 I N -2.050 118.324 120.570 -0.327 0.000 3.191 378 I HA 0.586 4.757 4.170 0.000 0.000 0.313 378 I C -1.525 174.305 176.117 -0.479 0.000 1.193 378 I CA -0.931 60.217 61.300 -0.254 0.000 0.968 378 I CB 1.294 39.246 38.000 -0.080 0.000 1.262 378 I HN 0.237 nan 8.210 nan 0.000 0.456 379 Y N 1.709 122.000 120.300 -0.014 0.000 2.499 379 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 379 Y C 0.111 175.993 175.900 -0.030 0.000 0.987 379 Y CA -0.864 57.256 58.100 0.033 0.000 1.044 379 Y CB 2.093 40.560 38.460 0.012 0.000 1.245 379 Y HN 0.436 nan 8.280 nan 0.000 0.461 380 L N 2.496 123.768 121.223 0.081 0.000 2.872 380 L HA 0.185 4.525 4.340 0.000 0.000 0.245 380 L C 0.255 177.249 176.870 0.207 0.000 1.211 380 L CA -0.125 54.690 54.840 -0.042 0.000 1.013 380 L CB -0.241 41.512 42.059 -0.511 0.000 1.326 380 L HN 0.604 nan 8.230 nan 0.000 0.525 381 N N 0.381 119.205 118.700 0.206 0.000 3.331 381 N HA 0.074 4.815 4.740 0.000 0.000 0.303 381 N C -0.356 175.252 175.510 0.163 0.000 1.326 381 N CA -0.073 53.078 53.050 0.168 0.000 1.207 381 N CB 0.266 38.822 38.487 0.115 0.000 1.477 381 N HN 0.203 nan 8.380 nan 0.000 0.541 382 S N -1.818 114.016 115.700 0.223 0.000 2.638 382 S HA 0.947 5.417 4.470 0.000 0.000 0.274 382 S C -0.332 174.299 174.600 0.052 0.000 1.157 382 S CA -0.609 57.695 58.200 0.173 0.000 0.826 382 S CB 1.971 65.277 63.200 0.177 0.000 1.139 382 S HN 0.571 nan 8.310 nan 0.000 0.474 383 G N -0.355 108.427 108.800 -0.031 0.000 2.523 383 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 383 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 383 G C -1.926 172.522 174.900 -0.753 0.000 1.450 383 G CA -0.394 44.567 45.100 -0.233 0.000 0.790 383 G HN 1.541 nan 8.290 nan 0.000 0.496 384 L N -2.392 118.408 121.223 -0.705 0.000 2.376 384 L HA 1.003 5.343 4.340 0.000 0.000 0.258 384 L C -0.431 176.170 176.870 -0.449 0.000 1.013 384 L CA -0.821 53.487 54.840 -0.886 0.000 0.822 384 L CB 1.940 43.641 42.059 -0.598 0.000 1.388 384 L HN 0.487 nan 8.230 nan 0.000 0.413 385 T N 0.599 114.919 114.554 -0.389 0.000 2.886 385 T HA 0.663 5.013 4.350 0.000 0.000 0.292 385 T C -0.990 173.747 174.700 0.062 0.000 1.012 385 T CA -0.550 61.525 62.100 -0.042 0.000 0.982 385 T CB 1.679 70.566 68.868 0.031 0.000 1.018 385 T HN 0.827 nan 8.240 nan 0.000 0.451 386 S N 0.857 116.663 115.700 0.178 0.000 2.500 386 S HA 0.553 5.023 4.470 0.000 0.000 0.301 386 S C 0.793 175.497 174.600 0.173 0.000 1.092 386 S CA -0.565 57.726 58.200 0.152 0.000 1.030 386 S CB 1.037 64.252 63.200 0.026 0.000 1.031 386 S HN 0.836 nan 8.310 nan 0.000 0.483 387 T N 0.910 115.605 114.554 0.234 0.000 3.176 387 T HA 0.373 4.723 4.350 0.000 0.000 0.263 387 T C 0.119 174.853 174.700 0.056 0.000 1.021 387 T CA -0.341 61.910 62.100 0.251 0.000 0.905 387 T CB -0.296 68.824 68.868 0.421 0.000 1.057 387 T HN 0.494 nan 8.240 nan 0.000 0.558 388 K N 1.065 121.289 120.400 -0.292 0.000 2.316 388 K HA 0.611 4.931 4.320 0.000 0.000 0.251 388 K C -1.670 174.724 176.600 -0.342 0.000 0.934 388 K CA -0.788 55.164 56.287 -0.558 0.000 0.802 388 K CB 1.219 32.917 32.500 -1.336 0.000 1.171 388 K HN 0.115 nan 8.250 nan 0.000 0.426 389 N N 2.157 120.716 118.700 -0.235 0.000 2.521 389 N HA 0.189 4.929 4.740 0.000 0.000 0.269 389 N C -1.788 173.663 175.510 -0.098 0.000 1.079 389 N CA -0.305 52.605 53.050 -0.233 0.000 0.980 389 N CB 0.507 38.920 38.487 -0.123 0.000 1.667 389 N HN 0.613 nan 8.380 nan 0.000 0.498 390 Y N 1.844 122.103 120.300 -0.069 0.000 3.037 390 Y HA -0.185 4.365 4.550 -0.000 0.000 0.204 390 Y C 1.618 177.482 175.900 -0.060 0.000 1.275 390 Y CA 1.621 59.692 58.100 -0.049 0.000 1.066 390 Y CB -1.730 36.716 38.460 -0.024 0.000 1.305 390 Y HN 0.950 nan 8.280 nan 0.000 0.499 391 G N -1.008 107.781 108.800 -0.018 0.000 2.228 391 G HA2 -0.372 3.588 3.960 0.000 0.000 0.270 391 G HA3 -0.372 3.588 3.960 0.000 0.000 0.270 391 G C 0.490 175.375 174.900 -0.025 0.000 0.976 391 G CA 0.877 45.953 45.100 -0.040 0.000 0.636 391 G HN 0.522 nan 8.290 nan 0.000 0.542 392 K N -0.051 120.350 120.400 0.002 0.000 2.238 392 K HA 0.590 4.910 4.320 0.000 0.000 0.239 392 K C -0.184 176.446 176.600 0.049 0.000 0.987 392 K CA -0.554 55.756 56.287 0.039 0.000 0.857 392 K CB 1.312 33.848 32.500 0.061 0.000 1.154 392 K HN 0.029 nan 8.250 nan 0.000 0.439 393 T N 2.485 117.113 114.554 0.125 0.000 2.832 393 T HA 0.214 4.565 4.350 0.000 0.000 0.296 393 T C 0.589 175.364 174.700 0.125 0.000 0.968 393 T CA -0.520 61.695 62.100 0.192 0.000 1.107 393 T CB -0.071 68.903 68.868 0.176 0.000 0.916 393 T HN 0.432 nan 8.240 nan 0.000 0.517 394 I N 1.370 122.017 120.570 0.128 0.000 3.079 394 I HA 0.402 4.572 4.170 0.000 0.000 0.295 394 I C 0.192 176.388 176.117 0.132 0.000 1.094 394 I CA -0.935 60.436 61.300 0.118 0.000 1.295 394 I CB 0.356 38.427 38.000 0.118 0.000 1.443 394 I HN 0.431 nan 8.210 nan 0.000 0.607 395 L N 2.751 124.041 121.223 0.111 0.000 2.467 395 L HA 0.062 4.402 4.340 0.000 0.000 0.270 395 L C 1.673 178.624 176.870 0.135 0.000 1.205 395 L CA -0.022 54.880 54.840 0.103 0.000 0.828 395 L CB 0.563 42.664 42.059 0.070 0.000 1.101 395 L HN 0.787 nan 8.230 nan 0.000 0.479 396 T N 0.377 115.009 114.554 0.129 0.000 2.746 396 T HA -0.168 4.182 4.350 0.000 0.000 0.267 396 T C 1.717 176.472 174.700 0.091 0.000 1.039 396 T CA 1.842 64.022 62.100 0.134 0.000 1.142 396 T CB -0.116 68.794 68.868 0.071 0.000 0.866 396 T HN 0.654 nan 8.240 nan 0.000 0.444 397 K N 1.480 121.917 120.400 0.061 0.000 2.209 397 K HA -0.094 4.226 4.320 0.000 0.000 0.204 397 K C 1.867 178.504 176.600 0.062 0.000 1.048 397 K CA 1.492 57.805 56.287 0.044 0.000 0.940 397 K CB -0.169 32.344 32.500 0.022 0.000 0.729 397 K HN 0.382 nan 8.250 nan 0.000 0.451 398 E N 1.055 121.305 120.200 0.082 0.000 2.076 398 E HA -0.076 4.274 4.350 0.000 0.000 0.190 398 E C 2.243 178.918 176.600 0.124 0.000 0.979 398 E CA 0.823 57.277 56.400 0.090 0.000 0.807 398 E CB -0.143 29.613 29.700 0.093 0.000 0.761 398 E HN 0.479 nan 8.360 nan 0.000 0.454 399 A N 1.950 124.873 122.820 0.170 0.000 1.908 399 A HA -0.244 4.076 4.320 0.000 0.000 0.218 399 A C 1.640 179.353 177.584 0.214 0.000 1.181 399 A CA 1.893 54.075 52.037 0.242 0.000 0.627 399 A CB -0.462 18.753 19.000 0.359 0.000 0.818 399 A HN 0.085 nan 8.150 nan 0.000 0.445 400 D N 0.067 120.557 120.400 0.150 0.000 2.149 400 D HA -0.124 4.516 4.640 0.000 0.000 0.198 400 D C 1.899 178.268 176.300 0.115 0.000 0.990 400 D CA 1.067 55.137 54.000 0.117 0.000 0.839 400 D CB -0.319 40.519 40.800 0.063 0.000 0.948 400 D HN 0.486 nan 8.370 nan 0.000 0.460 401 L N 0.070 121.350 121.223 0.096 0.000 2.109 401 L HA -0.101 4.239 4.340 0.000 0.000 0.207 401 L C 2.480 179.420 176.870 0.117 0.000 1.086 401 L CA 0.435 55.323 54.840 0.079 0.000 0.760 401 L CB -0.369 41.720 42.059 0.050 0.000 0.910 401 L HN -0.051 nan 8.230 nan 0.000 0.437 402 V N -0.313 119.677 119.914 0.127 0.000 2.255 402 V HA -0.304 3.816 4.120 0.000 0.000 0.247 402 V C 2.576 178.788 176.094 0.196 0.000 1.051 402 V CA 2.494 64.877 62.300 0.139 0.000 1.018 402 V CB -0.888 31.024 31.823 0.149 0.000 0.641 402 V HN 0.466 nan 8.190 nan 0.000 0.445 403 T N -0.541 114.126 114.554 0.187 0.000 2.746 403 T HA -0.184 4.166 4.350 0.000 0.000 0.267 403 T C 1.954 176.746 174.700 0.153 0.000 1.039 403 T CA 2.014 64.190 62.100 0.127 0.000 1.142 403 T CB -0.406 68.550 68.868 0.147 0.000 0.866 403 T HN 0.563 nan 8.240 nan 0.000 0.444 404 T N 0.553 115.226 114.554 0.198 0.000 2.746 404 T HA -0.148 4.202 4.350 0.000 0.000 0.267 404 T C 1.752 176.626 174.700 0.289 0.000 1.039 404 T CA 1.708 63.974 62.100 0.276 0.000 1.142 404 T CB -0.396 68.543 68.868 0.118 0.000 0.866 404 T HN 0.625 nan 8.240 nan 0.000 0.444 405 H N 1.099 120.234 119.070 0.108 0.000 2.326 405 H HA -0.042 4.514 4.556 0.000 0.000 0.301 405 H C 2.284 177.669 175.328 0.095 0.000 1.081 405 H CA 1.513 57.605 56.048 0.073 0.000 1.334 405 H CB 0.118 29.908 29.762 0.048 0.000 1.385 405 H HN 0.120 nan 8.280 nan 0.000 0.504 406 E N 0.684 121.088 120.200 0.340 0.000 2.077 406 E HA -0.130 4.220 4.350 0.000 0.000 0.193 406 E C 2.539 179.309 176.600 0.283 0.000 0.989 406 E CA 0.794 57.400 56.400 0.344 0.000 0.800 406 E CB -0.312 29.603 29.700 0.359 0.000 0.746 406 E HN 0.558 nan 8.360 nan 0.000 0.452 407 L N 0.289 121.665 121.223 0.255 0.000 2.141 407 L HA -0.075 4.265 4.340 0.000 0.000 0.209 407 L C 2.410 179.541 176.870 0.435 0.000 1.094 407 L CA 1.096 56.116 54.840 0.300 0.000 0.763 407 L CB -0.719 41.440 42.059 0.167 0.000 0.908 407 L HN 0.189 nan 8.230 nan 0.000 0.437 408 G N -1.078 107.954 108.800 0.386 0.000 2.418 408 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 408 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 408 G C 1.363 176.386 174.900 0.205 0.000 1.158 408 G CA 0.469 45.769 45.100 0.334 0.000 0.771 408 G HN 0.348 nan 8.290 nan 0.000 0.545 409 H N 0.530 119.696 119.070 0.161 0.000 2.387 409 H HA -0.023 4.533 4.556 0.000 0.000 0.299 409 H C 2.560 177.981 175.328 0.155 0.000 1.090 409 H CA 1.281 57.391 56.048 0.104 0.000 1.332 409 H CB -0.423 29.374 29.762 0.059 0.000 1.386 409 H HN 0.447 nan 8.280 nan 0.000 0.516 410 N N -0.115 118.792 118.700 0.345 0.000 2.166 410 N HA -0.136 4.604 4.740 0.000 0.000 0.186 410 N C 0.841 176.480 175.510 0.216 0.000 1.019 410 N CA 0.488 53.699 53.050 0.269 0.000 0.856 410 N CB -0.107 38.549 38.487 0.280 0.000 0.993 410 N HN 0.097 nan 8.380 nan 0.000 0.426 411 F N -0.036 119.968 119.950 0.089 0.000 2.804 411 F HA 0.183 4.710 4.527 0.000 0.000 0.303 411 F C 1.778 177.553 175.800 -0.041 0.000 1.154 411 F CA 0.385 58.392 58.000 0.012 0.000 1.401 411 F CB 0.047 39.028 39.000 -0.031 0.000 1.106 411 F HN 0.079 nan 8.300 nan 0.000 0.568 412 G N -0.373 108.518 108.800 0.152 0.000 2.194 412 G HA2 -0.146 3.814 3.960 0.000 0.000 0.236 412 G HA3 -0.146 3.814 3.960 0.000 0.000 0.236 412 G C 0.459 175.418 174.900 0.099 0.000 0.987 412 G CA -0.179 44.972 45.100 0.085 0.000 0.635 412 G HN 0.617 nan 8.290 nan 0.000 0.520 413 A N 0.504 123.399 122.820 0.124 0.000 2.371 413 A HA 0.656 4.976 4.320 0.000 0.000 0.257 413 A C 0.629 178.328 177.584 0.191 0.000 1.089 413 A CA 0.672 52.779 52.037 0.118 0.000 0.794 413 A CB 0.321 19.381 19.000 0.100 0.000 1.029 413 A HN 0.991 nan 8.150 nan 0.000 0.488 414 E N 1.434 121.725 120.200 0.152 0.000 2.405 414 E HA 0.411 4.761 4.350 0.000 0.000 0.249 414 E C -0.744 175.979 176.600 0.204 0.000 1.028 414 E CA -0.792 55.695 56.400 0.144 0.000 0.897 414 E CB 0.346 30.078 29.700 0.054 0.000 1.262 414 E HN 0.784 nan 8.360 nan 0.000 0.442 415 H N -0.145 119.050 119.070 0.208 0.000 2.771 415 H HA 0.063 4.620 4.556 0.000 0.000 0.364 415 H C -0.395 175.009 175.328 0.126 0.000 1.133 415 H CA -0.580 55.565 56.048 0.161 0.000 1.423 415 H CB 0.604 30.443 29.762 0.129 0.000 1.425 415 H HN 0.375 nan 8.280 nan 0.000 0.606 416 D N 2.515 123.087 120.400 0.287 0.000 2.339 416 D HA 0.093 4.733 4.640 0.000 0.000 0.245 416 D C -2.070 174.353 176.300 0.205 0.000 1.115 416 D CA -1.285 52.871 54.000 0.260 0.000 0.917 416 D CB 0.639 41.659 40.800 0.366 0.000 1.192 416 D HN 0.327 nan 8.370 nan 0.000 0.428 417 P HA 0.038 nan 4.420 nan 0.000 0.269 417 P C -0.096 177.336 177.300 0.221 0.000 1.215 417 P CA -0.220 62.974 63.100 0.157 0.000 0.780 417 P CB 0.587 32.370 31.700 0.138 0.000 0.898 418 D N 0.627 121.121 120.400 0.157 0.000 2.433 418 D HA 0.369 5.009 4.640 0.000 0.000 0.255 418 D C 0.770 177.216 176.300 0.243 0.000 1.226 418 D CA -0.036 54.114 54.000 0.250 0.000 1.015 418 D CB 0.188 41.046 40.800 0.098 0.000 1.091 418 D HN 0.560 nan 8.370 nan 0.000 0.527 419 G N -0.720 108.226 108.800 0.243 0.000 2.552 419 G HA2 -0.225 3.736 3.960 0.000 0.000 0.265 419 G HA3 -0.225 3.736 3.960 0.000 0.000 0.265 419 G C -0.756 174.188 174.900 0.075 0.000 1.234 419 G CA 0.208 45.379 45.100 0.119 0.000 0.944 419 G HN 0.708 nan 8.290 nan 0.000 0.568 420 L N 1.143 122.393 121.223 0.044 0.000 2.275 420 L HA 0.829 5.169 4.340 0.000 0.000 0.288 420 L C 0.605 177.504 176.870 0.048 0.000 1.046 420 L CA 1.026 55.880 54.840 0.023 0.000 0.805 420 L CB 0.883 42.944 42.059 0.004 0.000 1.193 420 L HN 2.057 nan 8.230 nan 0.000 0.426 421 A N 3.575 126.429 122.820 0.056 0.000 2.536 421 A HA 0.343 4.664 4.320 0.000 0.000 0.293 421 A C 0.444 178.076 177.584 0.080 0.000 1.119 421 A CA -0.062 52.018 52.037 0.071 0.000 0.654 421 A CB 0.546 19.603 19.000 0.095 0.000 1.291 421 A HN 0.737 nan 8.150 nan 0.000 0.439 422 E N -0.733 119.516 120.200 0.080 0.000 2.204 422 E HA -0.162 4.188 4.350 0.000 0.000 0.195 422 E C 0.776 177.462 176.600 0.143 0.000 0.990 422 E CA 1.838 58.291 56.400 0.089 0.000 0.821 422 E CB -0.124 29.613 29.700 0.062 0.000 0.750 422 E HN 0.594 nan 8.360 nan 0.000 0.477 423 c N 0.166 118.859 118.600 0.155 0.000 2.855 423 c HA 0.544 5.114 4.570 0.000 0.000 0.279 423 c C 0.686 174.968 174.090 0.321 0.000 1.270 423 c CA 0.106 56.567 56.329 0.221 0.000 1.702 423 c CB -0.257 42.350 42.510 0.160 0.000 1.949 423 c HN 0.386 nan 8.230 nan 0.000 0.618 424 A N 0.936 123.883 122.820 0.211 0.000 3.422 424 A HA 0.518 4.839 4.320 0.000 0.000 0.271 424 A C -2.939 174.620 177.584 -0.043 0.000 1.104 424 A CA -0.593 51.498 52.037 0.090 0.000 0.899 424 A CB 0.082 19.180 19.000 0.164 0.000 1.309 424 A HN 0.172 nan 8.150 nan 0.000 0.580 425 P HA 0.097 nan 4.420 nan 0.000 0.270 425 P C 0.075 177.264 177.300 -0.186 0.000 1.227 425 P CA 0.100 63.131 63.100 -0.114 0.000 0.788 425 P CB 0.555 32.171 31.700 -0.141 0.000 0.926 426 N N -0.848 117.766 118.700 -0.142 0.000 2.434 426 N HA 0.096 4.836 4.740 0.000 0.000 0.266 426 N C 0.798 176.193 175.510 -0.191 0.000 1.223 426 N CA -0.423 52.532 53.050 -0.158 0.000 0.972 426 N CB 0.051 38.480 38.487 -0.098 0.000 1.207 426 N HN 0.351 nan 8.380 nan 0.000 0.525 427 E N -0.639 119.435 120.200 -0.210 0.000 2.086 427 E HA -0.325 4.025 4.350 0.000 0.000 0.200 427 E C 0.697 177.239 176.600 -0.096 0.000 1.012 427 E CA 1.922 58.196 56.400 -0.210 0.000 0.812 427 E CB -0.221 29.380 29.700 -0.166 0.000 0.743 427 E HN 0.813 nan 8.360 nan 0.000 0.453 428 D N 0.071 120.430 120.400 -0.069 0.000 2.218 428 D HA -0.193 4.447 4.640 0.000 0.000 0.204 428 D C 1.901 178.175 176.300 -0.044 0.000 0.976 428 D CA 0.926 54.901 54.000 -0.040 0.000 0.853 428 D CB 0.085 40.866 40.800 -0.032 0.000 0.939 428 D HN -0.037 nan 8.370 nan 0.000 0.481 429 Q N -1.138 118.623 119.800 -0.065 0.000 2.403 429 Q HA 0.231 4.571 4.340 0.000 0.000 0.203 429 Q C 1.092 177.040 176.000 -0.086 0.000 0.932 429 Q CA 0.825 56.592 55.803 -0.060 0.000 0.945 429 Q CB 0.432 29.136 28.738 -0.056 0.000 1.045 429 Q HN 0.314 nan 8.270 nan 0.000 0.511 430 G N -2.489 106.250 108.800 -0.103 0.000 2.227 430 G HA2 0.077 4.037 3.960 0.000 0.000 0.168 430 G HA3 0.077 4.037 3.960 0.000 0.000 0.168 430 G C 0.520 175.311 174.900 -0.182 0.000 1.006 430 G CA -0.199 44.833 45.100 -0.114 0.000 0.684 430 G HN 0.986 nan 8.290 nan 0.000 0.489 431 G N -0.157 108.478 108.800 -0.275 0.000 2.698 431 G HA2 0.208 4.168 3.960 0.000 0.000 0.225 431 G HA3 0.208 4.168 3.960 0.000 0.000 0.225 431 G C -0.217 174.405 174.900 -0.464 0.000 1.345 431 G CA 0.014 44.867 45.100 -0.411 0.000 0.871 431 G HN 0.845 nan 8.290 nan 0.000 0.540 432 K N -0.517 119.596 120.400 -0.478 0.000 2.126 432 K HA 0.535 4.855 4.320 0.000 0.000 0.257 432 K C -0.010 176.364 176.600 -0.377 0.000 1.007 432 K CA -0.322 55.675 56.287 -0.482 0.000 0.928 432 K CB 0.371 32.471 32.500 -0.667 0.000 1.013 432 K HN 0.437 nan 8.250 nan 0.000 0.473 433 Y N -0.393 119.884 120.300 -0.038 0.000 2.334 433 Y HA -0.005 4.545 4.550 0.000 0.000 0.325 433 Y C 1.863 177.772 175.900 0.014 0.000 1.308 433 Y CA -0.201 57.889 58.100 -0.016 0.000 1.389 433 Y CB 0.445 38.918 38.460 0.022 0.000 1.328 433 Y HN 0.320 nan 8.280 nan 0.000 0.532 434 V N 1.533 121.502 119.914 0.092 0.000 2.453 434 V HA -0.268 3.852 4.120 0.000 0.000 0.252 434 V C 1.530 177.751 176.094 0.212 0.000 1.068 434 V CA 1.836 64.145 62.300 0.016 0.000 1.070 434 V CB -0.343 31.305 31.823 -0.292 0.000 0.664 434 V HN 0.705 nan 8.190 nan 0.000 0.461 435 M N -0.958 118.773 119.600 0.219 0.000 2.633 435 M HA 0.153 4.633 4.480 0.000 0.000 0.226 435 M C 0.314 176.817 176.300 0.337 0.000 1.137 435 M CA -0.481 54.973 55.300 0.256 0.000 1.020 435 M CB -1.370 31.345 32.600 0.193 0.000 1.675 435 M HN 0.406 nan 8.290 nan 0.000 0.500 436 Y N 3.458 123.859 120.300 0.168 0.000 2.411 436 Y HA 0.123 4.673 4.550 0.000 0.000 0.333 436 Y C -1.222 174.644 175.900 -0.056 0.000 1.186 436 Y CA -1.417 56.722 58.100 0.066 0.000 1.381 436 Y CB 0.676 39.155 38.460 0.030 0.000 1.273 436 Y HN 0.075 nan 8.280 nan 0.000 0.546 437 P HA -0.074 nan 4.420 nan 0.000 0.219 437 P C -0.321 176.784 177.300 -0.325 0.000 1.150 437 P CA 1.538 64.245 63.100 -0.656 0.000 0.814 437 P CB 0.516 31.806 31.700 -0.684 0.000 0.787 438 I N -7.238 113.224 120.570 -0.180 0.000 2.934 438 I HA 0.723 4.893 4.170 0.000 0.000 0.306 438 I C 0.112 176.320 176.117 0.152 0.000 1.110 438 I CA -1.492 59.810 61.300 0.003 0.000 1.019 438 I CB 1.824 39.829 38.000 0.008 0.000 1.227 438 I HN -0.187 nan 8.210 nan 0.000 0.434 439 A N 2.655 125.529 122.820 0.090 0.000 2.774 439 A HA -0.184 4.136 4.320 0.000 0.000 0.290 439 A C 0.466 178.101 177.584 0.086 0.000 1.484 439 A CA 1.069 53.160 52.037 0.089 0.000 0.863 439 A CB -2.170 16.881 19.000 0.085 0.000 0.989 439 A HN 1.576 nan 8.150 nan 0.000 0.554 440 V N 1.338 121.301 119.914 0.083 0.000 2.326 440 V HA 0.439 4.559 4.120 0.000 0.000 0.249 440 V C 1.343 177.470 176.094 0.056 0.000 1.114 440 V CA 0.783 63.123 62.300 0.067 0.000 1.028 440 V CB 0.042 31.908 31.823 0.071 0.000 1.170 440 V HN 1.323 nan 8.190 nan 0.000 0.494 441 S N 3.922 119.664 115.700 0.070 0.000 2.453 441 S HA 0.192 4.662 4.470 0.000 0.000 0.231 441 S C 1.695 176.314 174.600 0.031 0.000 1.005 441 S CA 0.746 58.978 58.200 0.054 0.000 0.949 441 S CB 0.028 63.260 63.200 0.054 0.000 0.774 441 S HN 2.215 nan 8.310 nan 0.000 0.510 442 G N 1.125 109.942 108.800 0.028 0.000 2.176 442 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 442 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 442 G C 0.309 175.177 174.900 -0.053 0.000 0.986 442 G CA 0.286 45.384 45.100 -0.003 0.000 0.643 442 G HN 0.503 nan 8.290 nan 0.000 0.522 443 D N 0.545 120.885 120.400 -0.100 0.000 2.371 443 D HA 0.126 4.766 4.640 0.000 0.000 0.221 443 D C 0.869 176.831 176.300 -0.563 0.000 0.986 443 D CA 0.744 54.564 54.000 -0.300 0.000 0.899 443 D CB 0.017 40.598 40.800 -0.365 0.000 0.902 443 D HN 0.664 nan 8.370 nan 0.000 0.530 444 H N -0.424 118.606 119.070 -0.067 0.000 2.622 444 H HA 0.142 4.698 4.556 0.000 0.000 0.363 444 H C 0.927 176.197 175.328 -0.097 0.000 1.151 444 H CA -0.469 55.526 56.048 -0.089 0.000 1.184 444 H CB 2.081 31.771 29.762 -0.120 0.000 1.643 444 H HN -0.067 nan 8.280 nan 0.000 0.531 445 E N 1.944 122.147 120.200 0.005 0.000 2.086 445 E HA -0.239 4.111 4.350 0.000 0.000 0.200 445 E C 0.752 177.317 176.600 -0.059 0.000 1.012 445 E CA 1.519 57.900 56.400 -0.032 0.000 0.812 445 E CB 0.198 29.879 29.700 -0.032 0.000 0.743 445 E HN 0.467 nan 8.360 nan 0.000 0.453 446 N N 0.675 119.295 118.700 -0.133 0.000 2.453 446 N HA -0.099 4.641 4.740 0.000 0.000 0.183 446 N C 1.179 176.590 175.510 -0.165 0.000 1.041 446 N CA 0.830 53.725 53.050 -0.259 0.000 0.900 446 N CB -0.482 37.551 38.487 -0.756 0.000 0.961 446 N HN 0.344 nan 8.380 nan 0.000 0.443 447 N N 0.986 119.625 118.700 -0.101 0.000 2.132 447 N HA -0.151 4.589 4.740 0.000 0.000 0.191 447 N C 0.697 176.176 175.510 -0.052 0.000 1.015 447 N CA 0.979 53.998 53.050 -0.051 0.000 0.864 447 N CB -0.040 38.443 38.487 -0.007 0.000 1.006 447 N HN 0.311 nan 8.380 nan 0.000 0.430 448 K N 0.035 120.401 120.400 -0.055 0.000 2.437 448 K HA 0.199 4.519 4.320 0.000 0.000 0.198 448 K C -0.037 176.487 176.600 -0.127 0.000 1.024 448 K CA 0.257 56.495 56.287 -0.082 0.000 1.148 448 K CB 0.328 32.798 32.500 -0.051 0.000 0.860 448 K HN 0.191 nan 8.250 nan 0.000 0.515 449 M N -0.261 119.293 119.600 -0.077 0.000 2.658 449 M HA 0.378 4.858 4.480 0.000 0.000 0.295 449 M C -0.785 175.459 176.300 -0.093 0.000 1.248 449 M CA -1.015 54.248 55.300 -0.063 0.000 0.843 449 M CB 1.447 34.122 32.600 0.125 0.000 1.749 449 M HN -0.240 nan 8.290 nan 0.000 0.464 450 F N 0.726 120.632 119.950 -0.074 0.000 2.385 450 F HA 0.401 4.928 4.527 0.000 0.000 0.336 450 F C 0.994 176.495 175.800 -0.498 0.000 1.100 450 F CA -0.286 57.623 58.000 -0.151 0.000 1.116 450 F CB 1.325 40.244 39.000 -0.134 0.000 1.166 450 F HN 0.580 nan 8.300 nan 0.000 0.511 451 S N 1.846 117.332 115.700 -0.358 0.000 2.624 451 S HA 0.124 4.594 4.470 0.000 0.000 0.263 451 S C 0.870 175.298 174.600 -0.287 0.000 1.287 451 S CA -0.786 56.944 58.200 -0.784 0.000 0.990 451 S CB 0.928 63.961 63.200 -0.279 0.000 0.950 451 S HN 0.628 nan 8.310 nan 0.000 0.561 452 Q N -0.072 119.583 119.800 -0.242 0.000 2.170 452 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 452 Q C 2.420 178.414 176.000 -0.010 0.000 0.976 452 Q CA 1.342 57.091 55.803 -0.091 0.000 0.858 452 Q CB -1.138 27.563 28.738 -0.062 0.000 0.907 452 Q HN 0.835 nan 8.270 nan 0.000 0.433 453 c N 0.188 118.795 118.600 0.012 0.000 2.429 453 c HA -0.066 4.504 4.570 0.000 0.000 0.277 453 c C 2.973 177.115 174.090 0.087 0.000 1.262 453 c CA 0.892 57.257 56.329 0.060 0.000 1.733 453 c CB -0.906 41.657 42.510 0.088 0.000 2.010 453 c HN 0.474 nan 8.230 nan 0.000 0.483 454 S N 0.404 116.174 115.700 0.116 0.000 2.383 454 S HA -0.149 4.321 4.470 0.000 0.000 0.227 454 S C 1.856 176.540 174.600 0.140 0.000 1.026 454 S CA 1.204 59.498 58.200 0.157 0.000 0.981 454 S CB -0.216 63.179 63.200 0.325 0.000 0.818 454 S HN 0.643 nan 8.310 nan 0.000 0.472 455 K N 1.105 121.611 120.400 0.176 0.000 2.057 455 K HA -0.140 4.180 4.320 0.000 0.000 0.207 455 K C 2.450 179.193 176.600 0.238 0.000 1.049 455 K CA 1.201 57.677 56.287 0.314 0.000 0.931 455 K CB -0.198 32.418 32.500 0.194 0.000 0.714 455 K HN 0.352 nan 8.250 nan 0.000 0.440 456 Q N 0.629 120.505 119.800 0.127 0.000 2.061 456 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 456 Q C 1.987 178.051 176.000 0.106 0.000 0.984 456 Q CA 1.934 57.796 55.803 0.099 0.000 0.846 456 Q CB 0.093 28.862 28.738 0.052 0.000 0.902 456 Q HN 0.172 nan 8.270 nan 0.000 0.421 457 S N 0.340 116.085 115.700 0.075 0.000 2.368 457 S HA -0.093 4.377 4.470 0.000 0.000 0.224 457 S C 1.841 176.439 174.600 -0.002 0.000 1.029 457 S CA 1.124 59.348 58.200 0.040 0.000 0.988 457 S CB -0.160 63.068 63.200 0.047 0.000 0.838 457 S HN 0.373 nan 8.310 nan 0.000 0.462 458 I N 0.034 120.583 120.570 -0.036 0.000 2.439 458 I HA -0.145 4.025 4.170 0.000 0.000 0.251 458 I C 2.230 178.200 176.117 -0.245 0.000 1.139 458 I CA 1.031 62.206 61.300 -0.209 0.000 1.438 458 I CB -0.310 37.362 38.000 -0.546 0.000 1.085 458 I HN 0.258 nan 8.210 nan 0.000 0.427 459 Y N 2.272 122.465 120.300 -0.177 0.000 2.128 459 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 459 Y C 2.454 178.253 175.900 -0.170 0.000 1.154 459 Y CA 1.664 59.689 58.100 -0.125 0.000 1.149 459 Y CB -0.224 38.231 38.460 -0.008 0.000 0.976 459 Y HN -0.030 nan 8.280 nan 0.000 0.505 460 K N -0.782 119.573 120.400 -0.075 0.000 2.020 460 K HA -0.206 4.114 4.320 0.000 0.000 0.212 460 K C 2.027 178.478 176.600 -0.248 0.000 1.050 460 K CA 2.259 58.452 56.287 -0.157 0.000 0.929 460 K CB -0.583 31.882 32.500 -0.058 0.000 0.714 460 K HN 0.308 nan 8.250 nan 0.000 0.443 461 T N 1.841 116.262 114.554 -0.222 0.000 2.652 461 T HA -0.151 4.199 4.350 0.000 0.000 0.267 461 T C 1.962 176.426 174.700 -0.394 0.000 1.039 461 T CA 1.499 63.444 62.100 -0.259 0.000 1.153 461 T CB -0.287 68.455 68.868 -0.210 0.000 0.863 461 T HN 0.152 nan 8.240 nan 0.000 0.428 462 I N 1.598 121.884 120.570 -0.472 0.000 2.127 462 I HA -0.223 3.947 4.170 0.000 0.000 0.241 462 I C 2.742 178.546 176.117 -0.522 0.000 1.075 462 I CA 1.790 62.725 61.300 -0.608 0.000 1.334 462 I CB -0.623 36.990 38.000 -0.646 0.000 1.040 462 I HN 0.502 nan 8.210 nan 0.000 0.405 463 E N 0.951 120.829 120.200 -0.537 0.000 2.472 463 E HA -0.146 4.204 4.350 0.000 0.000 0.200 463 E C 1.555 177.966 176.600 -0.314 0.000 1.046 463 E CA 1.288 57.416 56.400 -0.454 0.000 0.871 463 E CB -0.122 29.184 29.700 -0.656 0.000 0.806 463 E HN 0.556 nan 8.360 nan 0.000 0.533 464 S N -0.904 114.612 115.700 -0.307 0.000 2.666 464 S HA 0.274 4.744 4.470 0.000 0.000 0.239 464 S C 1.298 175.764 174.600 -0.224 0.000 1.031 464 S CA -0.621 57.445 58.200 -0.224 0.000 1.015 464 S CB 0.466 63.555 63.200 -0.185 0.000 0.981 464 S HN 0.117 nan 8.310 nan 0.000 0.547 465 K N 0.340 120.549 120.400 -0.319 0.000 2.511 465 K HA 0.462 4.782 4.320 0.000 0.000 0.209 465 K C 2.028 178.355 176.600 -0.455 0.000 1.301 465 K CA 0.624 56.717 56.287 -0.322 0.000 0.967 465 K CB 0.199 32.507 32.500 -0.320 0.000 1.109 465 K HN 0.249 nan 8.250 nan 0.000 0.561 466 A N 1.504 123.904 122.820 -0.701 0.000 1.948 466 A HA -0.274 4.046 4.320 0.000 0.000 0.220 466 A C 2.118 179.579 177.584 -0.206 0.000 1.177 466 A CA 1.862 53.415 52.037 -0.807 0.000 0.636 466 A CB -0.398 18.288 19.000 -0.523 0.000 0.815 466 A HN 0.204 nan 8.150 nan 0.000 0.449 467 Q N -0.240 119.471 119.800 -0.148 0.000 2.230 467 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 467 Q C 1.878 177.861 176.000 -0.029 0.000 0.963 467 Q CA 1.935 57.709 55.803 -0.049 0.000 0.866 467 Q CB -0.263 28.443 28.738 -0.054 0.000 0.931 467 Q HN 0.788 nan 8.270 nan 0.000 0.452 468 E N -1.447 118.717 120.200 -0.060 0.000 2.046 468 E HA -0.121 4.229 4.350 0.000 0.000 0.190 468 E C 1.099 177.713 176.600 0.023 0.000 0.982 468 E CA 1.525 57.909 56.400 -0.027 0.000 0.800 468 E CB 0.115 29.785 29.700 -0.050 0.000 0.756 468 E HN 0.590 nan 8.360 nan 0.000 0.449 469 c N -1.148 117.502 118.600 0.082 0.000 4.015 469 c HA 0.468 5.038 4.570 0.000 0.000 0.323 469 c C 0.015 174.258 174.090 0.255 0.000 1.724 469 c CA -0.994 55.416 56.329 0.135 0.000 1.828 469 c CB -1.014 41.555 42.510 0.099 0.000 3.083 469 c HN 0.011 nan 8.230 nan 0.000 0.640 470 F N 3.336 123.270 119.950 -0.026 0.000 2.429 470 F HA 0.549 5.076 4.527 0.000 0.000 0.348 470 F C 0.837 176.642 175.800 0.008 0.000 1.109 470 F CA 0.389 58.389 58.000 0.000 0.000 1.232 470 F CB 0.621 39.648 39.000 0.045 0.000 1.157 470 F HN 0.383 nan 8.300 nan 0.000 0.564 471 Q N 1.065 120.931 119.800 0.110 0.000 2.814 471 Q HA 0.441 4.781 4.340 0.000 0.000 0.283 471 Q C -0.826 175.195 176.000 0.034 0.000 1.071 471 Q CA -1.154 54.683 55.803 0.057 0.000 0.849 471 Q CB 1.934 30.678 28.738 0.011 0.000 1.437 471 Q HN 0.528 nan 8.270 nan 0.000 0.492 472 E N 0.628 120.836 120.200 0.015 0.000 2.280 472 E HA 0.298 4.648 4.350 0.000 0.000 0.264 472 E C -0.453 176.138 176.600 -0.016 0.000 1.064 472 E CA -0.528 55.870 56.400 -0.002 0.000 0.900 472 E CB 1.068 30.768 29.700 -0.000 0.000 1.123 472 E HN 0.213 nan 8.360 nan 0.000 0.418 473 R N 0.000 120.487 120.500 -0.022 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 473 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535