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 3e8r_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPX XXXHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAXXGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERS 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.271 177.300 -0.048 0.000 1.155 218 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 218 P CB 0.000 31.461 31.700 -0.399 0.000 0.726 219 D N 4.589 125.018 120.400 0.049 0.000 2.368 219 D HA 0.035 4.676 4.640 0.001 0.000 0.268 219 D C -0.961 175.324 176.300 -0.024 0.000 1.298 219 D CA -1.377 52.643 54.000 0.034 0.000 0.938 219 D CB 1.009 41.857 40.800 0.080 0.000 1.101 219 D HN 0.095 nan 8.370 nan 0.000 0.509 220 P HA -0.135 nan 4.420 nan 0.000 0.228 220 P C 1.151 178.441 177.300 -0.016 0.000 1.151 220 P CA 0.656 63.721 63.100 -0.057 0.000 0.770 220 P CB 0.165 31.839 31.700 -0.042 0.000 0.786 221 M N -0.814 118.793 119.600 0.011 0.000 2.541 221 M HA 0.062 4.543 4.480 0.001 0.000 0.252 221 M C 0.655 176.992 176.300 0.062 0.000 1.125 221 M CA 0.975 56.293 55.300 0.030 0.000 1.091 221 M CB -0.404 32.214 32.600 0.030 0.000 1.420 221 M HN -0.042 nan 8.290 nan 0.000 0.486 222 K N 0.807 121.260 120.400 0.088 0.000 3.262 222 K HA 0.222 4.542 4.320 0.001 0.000 0.166 222 K C -0.084 176.687 176.600 0.285 0.000 1.091 222 K CA -0.018 56.377 56.287 0.179 0.000 0.798 222 K CB 0.103 32.695 32.500 0.153 0.000 0.953 222 K HN 0.384 nan 8.250 nan 0.000 0.588 223 N N -1.095 117.725 118.700 0.200 0.000 2.159 223 N HA 0.029 4.769 4.740 0.001 0.000 0.217 223 N C -0.549 175.109 175.510 0.247 0.000 1.223 223 N CA -0.417 52.727 53.050 0.157 0.000 0.896 223 N CB 0.887 39.150 38.487 -0.373 0.000 1.064 223 N HN -0.136 nan 8.380 nan 0.000 0.518 224 T N 0.822 115.442 114.554 0.111 0.000 2.812 224 T HA 0.258 4.609 4.350 0.001 0.000 0.282 224 T C -1.018 173.421 174.700 -0.435 0.000 0.990 224 T CA -0.538 61.489 62.100 -0.121 0.000 0.960 224 T CB 1.907 70.745 68.868 -0.051 0.000 0.948 224 T HN 0.219 nan 8.240 nan 0.000 0.438 225 c N 5.827 124.016 118.600 -0.684 0.000 2.256 225 c HA 0.456 5.027 4.570 0.001 0.000 0.333 225 c C 0.192 174.127 174.090 -0.258 0.000 1.183 225 c CA -0.970 54.932 56.329 -0.711 0.000 1.692 225 c CB -1.325 40.713 42.510 -0.787 0.000 2.274 225 c HN 0.626 nan 8.230 nan 0.000 0.509 226 K N 5.716 126.024 120.400 -0.154 0.000 2.270 226 K HA 0.500 4.820 4.320 0.001 0.000 0.276 226 K C -0.374 176.205 176.600 -0.035 0.000 1.023 226 K CA 0.110 56.358 56.287 -0.066 0.000 0.955 226 K CB 0.702 33.181 32.500 -0.034 0.000 0.975 226 K HN 0.727 nan 8.250 nan 0.000 0.471 227 L N 2.524 123.747 121.223 0.000 0.000 2.346 227 L HA 0.460 4.800 4.340 0.001 0.000 0.274 227 L C -0.368 176.541 176.870 0.066 0.000 1.007 227 L CA -1.432 53.435 54.840 0.045 0.000 0.818 227 L CB 1.303 43.404 42.059 0.070 0.000 1.284 227 L HN 0.273 nan 8.230 nan 0.000 0.424 228 L N 3.361 124.640 121.223 0.093 0.000 2.257 228 L HA 0.522 4.862 4.340 0.001 0.000 0.290 228 L C -0.650 176.331 176.870 0.184 0.000 1.044 228 L CA -0.044 54.862 54.840 0.111 0.000 0.810 228 L CB 1.383 43.497 42.059 0.092 0.000 1.193 228 L HN 0.317 nan 8.230 nan 0.000 0.425 229 V N 6.101 126.122 119.914 0.178 0.000 2.427 229 V HA 0.549 4.670 4.120 0.001 0.000 0.286 229 V C -0.317 175.902 176.094 0.207 0.000 1.034 229 V CA -0.540 61.903 62.300 0.237 0.000 0.893 229 V CB 1.829 33.749 31.823 0.163 0.000 0.982 229 V HN 0.557 nan 8.190 nan 0.000 0.452 230 V N 4.003 124.062 119.914 0.242 0.000 2.487 230 V HA 0.756 4.876 4.120 0.001 0.000 0.298 230 V C 0.169 176.345 176.094 0.137 0.000 1.028 230 V CA -0.659 61.767 62.300 0.210 0.000 0.860 230 V CB 1.807 33.821 31.823 0.320 0.000 0.991 230 V HN 0.947 nan 8.190 nan 0.000 0.427 231 A N 3.592 126.478 122.820 0.110 0.000 2.258 231 A HA 0.712 5.032 4.320 0.001 0.000 0.316 231 A C -0.127 177.582 177.584 0.208 0.000 1.279 231 A CA -0.630 51.449 52.037 0.070 0.000 0.876 231 A CB 0.407 19.465 19.000 0.098 0.000 1.170 231 A HN 0.926 nan 8.150 nan 0.000 0.520 232 D N 1.528 122.068 120.400 0.234 0.000 2.398 232 D HA -0.022 4.618 4.640 0.001 0.000 0.247 232 D C 1.366 177.804 176.300 0.230 0.000 1.227 232 D CA 0.134 54.279 54.000 0.241 0.000 0.980 232 D CB 0.093 41.023 40.800 0.217 0.000 1.106 232 D HN 0.689 nan 8.370 nan 0.000 0.493 233 H N 0.090 119.277 119.070 0.195 0.000 2.422 233 H HA -0.082 4.475 4.556 0.000 0.000 0.298 233 H C 1.421 176.885 175.328 0.226 0.000 1.098 233 H CA 1.205 57.363 56.048 0.184 0.000 1.315 233 H CB -0.115 29.713 29.762 0.110 0.000 1.382 233 H HN 0.378 nan 8.280 nan 0.000 0.523 234 R N -0.270 120.017 120.500 -0.355 0.000 2.066 234 R HA -0.073 4.267 4.340 0.001 0.000 0.232 234 R C 2.423 178.839 176.300 0.194 0.000 1.131 234 R CA 1.454 57.557 56.100 0.004 0.000 0.955 234 R CB -0.538 29.787 30.300 0.043 0.000 0.851 234 R HN 0.258 nan 8.270 nan 0.000 0.432 235 F N 0.605 120.615 119.950 0.100 0.000 2.102 235 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 235 F C 2.307 178.118 175.800 0.019 0.000 1.105 235 F CA 1.472 59.524 58.000 0.087 0.000 1.239 235 F CB -0.362 38.715 39.000 0.129 0.000 0.991 235 F HN -0.021 nan 8.300 nan 0.000 0.474 236 Y N 1.150 121.542 120.300 0.153 0.000 2.165 236 Y HA -0.282 4.268 4.550 0.000 0.000 0.286 236 Y C 2.753 178.564 175.900 -0.148 0.000 1.155 236 Y CA 2.363 60.490 58.100 0.044 0.000 1.164 236 Y CB -0.616 37.898 38.460 0.089 0.000 0.978 236 Y HN 0.096 nan 8.280 nan 0.000 0.513 237 R N -1.450 118.926 120.500 -0.207 0.000 2.057 237 R HA -0.165 4.175 4.340 0.001 0.000 0.229 237 R C 1.797 177.685 176.300 -0.686 0.000 1.136 237 R CA 1.977 57.774 56.100 -0.506 0.000 0.952 237 R CB -0.662 29.278 30.300 -0.601 0.000 0.848 237 R HN 0.384 nan 8.270 nan 0.000 0.430 238 Y N -0.759 119.280 120.300 -0.434 0.000 2.448 238 Y HA 0.099 4.650 4.550 0.001 0.000 0.289 238 Y C 2.095 177.490 175.900 -0.843 0.000 1.114 238 Y CA 0.552 58.227 58.100 -0.707 0.000 1.235 238 Y CB 0.258 38.050 38.460 -1.113 0.000 1.045 238 Y HN 0.053 nan 8.280 nan 0.000 0.554 239 M N -1.748 117.369 119.600 -0.805 0.000 2.657 239 M HA 0.269 4.749 4.480 0.001 0.000 0.262 239 M C 2.111 178.032 176.300 -0.632 0.000 1.213 239 M CA 0.966 55.724 55.300 -0.904 0.000 1.182 239 M CB -1.060 30.474 32.600 -1.777 0.000 1.303 239 M HN 0.239 nan 8.290 nan 0.000 0.501 240 G N -0.285 108.174 108.800 -0.568 0.000 2.813 240 G HA2 -0.056 3.905 3.960 0.001 0.000 0.209 240 G HA3 -0.056 3.905 3.960 0.001 0.000 0.209 240 G C 0.793 175.450 174.900 -0.406 0.000 1.150 240 G CA 0.086 44.957 45.100 -0.382 0.000 0.785 240 G HN 0.359 nan 8.290 nan 0.000 0.535 241 R N -1.433 118.818 120.500 -0.414 0.000 3.627 241 R HA -0.190 4.150 4.340 0.001 0.000 0.281 241 R C 1.762 177.828 176.300 -0.391 0.000 1.140 241 R CA 1.003 56.901 56.100 -0.337 0.000 0.761 241 R CB -2.485 27.683 30.300 -0.221 0.000 1.181 241 R HN 2.113 nan 8.270 nan 0.000 0.472 242 G N -1.227 107.196 108.800 -0.628 0.000 2.179 242 G HA2 -0.341 3.619 3.960 0.001 0.000 0.257 242 G HA3 -0.341 3.619 3.960 0.001 0.000 0.257 242 G C -0.230 174.254 174.900 -0.694 0.000 1.010 242 G CA 0.724 45.367 45.100 -0.761 0.000 0.736 242 G HN 0.686 nan 8.290 nan 0.000 0.513 243 E N -0.993 118.822 120.200 -0.642 0.000 2.210 243 E HA 0.431 4.781 4.350 0.001 0.000 0.266 243 E C 0.803 177.387 176.600 -0.025 0.000 0.883 243 E CA -0.482 55.788 56.400 -0.217 0.000 0.761 243 E CB 1.776 31.405 29.700 -0.119 0.000 1.156 243 E HN 0.254 nan 8.360 nan 0.000 0.412 244 E N 1.896 122.234 120.200 0.231 0.000 2.077 244 E HA -0.219 4.132 4.350 0.001 0.000 0.193 244 E C 1.679 178.367 176.600 0.147 0.000 0.989 244 E CA 2.013 58.582 56.400 0.281 0.000 0.800 244 E CB 0.167 29.992 29.700 0.208 0.000 0.746 244 E HN 0.531 nan 8.360 nan 0.000 0.452 245 S N -0.512 115.240 115.700 0.086 0.000 2.368 245 S HA -0.163 4.308 4.470 0.001 0.000 0.225 245 S C 2.128 176.764 174.600 0.060 0.000 1.030 245 S CA 1.639 59.877 58.200 0.062 0.000 0.999 245 S CB -0.820 62.403 63.200 0.039 0.000 0.844 245 S HN 0.241 nan 8.310 nan 0.000 0.459 246 T N 2.165 116.738 114.554 0.032 0.000 2.746 246 T HA -0.067 4.283 4.350 0.001 0.000 0.267 246 T C 2.017 176.767 174.700 0.084 0.000 1.039 246 T CA 1.879 63.995 62.100 0.027 0.000 1.142 246 T CB -1.033 67.808 68.868 -0.046 0.000 0.866 246 T HN 0.586 nan 8.240 nan 0.000 0.444 247 T N 2.327 116.938 114.554 0.094 0.000 2.622 247 T HA -0.167 4.184 4.350 0.001 0.000 0.266 247 T C 2.537 177.382 174.700 0.242 0.000 1.047 247 T CA 2.104 64.339 62.100 0.226 0.000 1.159 247 T CB -0.925 68.136 68.868 0.321 0.000 0.863 247 T HN 0.702 nan 8.240 nan 0.000 0.422 248 T N 1.353 116.007 114.554 0.167 0.000 2.746 248 T HA -0.154 4.197 4.350 0.001 0.000 0.267 248 T C 1.897 176.656 174.700 0.098 0.000 1.039 248 T CA 1.479 63.648 62.100 0.113 0.000 1.142 248 T CB -0.665 68.254 68.868 0.085 0.000 0.866 248 T HN 0.406 nan 8.240 nan 0.000 0.444 249 N N 0.160 118.921 118.700 0.101 0.000 2.104 249 N HA -0.205 4.535 4.740 0.001 0.000 0.190 249 N C 1.883 177.450 175.510 0.094 0.000 1.024 249 N CA 1.504 54.599 53.050 0.075 0.000 0.853 249 N CB -0.412 38.112 38.487 0.061 0.000 1.008 249 N HN 0.559 nan 8.380 nan 0.000 0.424 250 Y N 1.679 122.000 120.300 0.034 0.000 2.097 250 Y HA -0.151 4.399 4.550 0.001 0.000 0.282 250 Y C 2.366 178.262 175.900 -0.008 0.000 1.152 250 Y CA 1.663 59.791 58.100 0.047 0.000 1.136 250 Y CB -0.453 38.082 38.460 0.125 0.000 0.975 250 Y HN 0.041 nan 8.280 nan 0.000 0.498 251 L N -0.640 120.706 121.223 0.204 0.000 2.056 251 L HA -0.201 4.140 4.340 0.001 0.000 0.207 251 L C 2.448 179.257 176.870 -0.102 0.000 1.078 251 L CA 1.266 56.058 54.840 -0.079 0.000 0.749 251 L CB -0.596 41.303 42.059 -0.266 0.000 0.901 251 L HN 0.239 nan 8.230 nan 0.000 0.433 252 I N -0.181 120.365 120.570 -0.041 0.000 2.163 252 I HA -0.288 3.883 4.170 0.001 0.000 0.243 252 I C 2.557 178.644 176.117 -0.050 0.000 1.085 252 I CA 1.476 62.756 61.300 -0.033 0.000 1.347 252 I CB -0.246 37.749 38.000 -0.007 0.000 1.044 252 I HN 0.318 nan 8.210 nan 0.000 0.408 253 E N 0.480 120.636 120.200 -0.074 0.000 2.107 253 E HA -0.209 4.141 4.350 0.001 0.000 0.191 253 E C 2.254 178.783 176.600 -0.118 0.000 0.982 253 E CA 0.942 57.286 56.400 -0.094 0.000 0.809 253 E CB -0.122 29.508 29.700 -0.116 0.000 0.756 253 E HN 0.472 nan 8.360 nan 0.000 0.459 254 L N 1.233 122.348 121.223 -0.181 0.000 2.017 254 L HA -0.195 4.145 4.340 0.001 0.000 0.208 254 L C 2.245 179.093 176.870 -0.036 0.000 1.073 254 L CA 1.126 55.883 54.840 -0.138 0.000 0.745 254 L CB -0.104 41.863 42.059 -0.153 0.000 0.894 254 L HN 0.091 nan 8.230 nan 0.000 0.432 255 I N 0.245 120.794 120.570 -0.035 0.000 2.286 255 I HA -0.287 3.884 4.170 0.001 0.000 0.248 255 I C 2.209 178.329 176.117 0.005 0.000 1.115 255 I CA 1.753 63.053 61.300 0.001 0.000 1.392 255 I CB -1.403 36.594 38.000 -0.006 0.000 1.065 255 I HN 0.455 nan 8.210 nan 0.000 0.418 256 D N 0.918 121.313 120.400 -0.009 0.000 2.117 256 D HA -0.190 4.450 4.640 0.001 0.000 0.197 256 D C 2.357 178.667 176.300 0.016 0.000 0.987 256 D CA 1.364 55.365 54.000 0.002 0.000 0.829 256 D CB 0.101 40.895 40.800 -0.010 0.000 0.961 256 D HN 0.187 nan 8.370 nan 0.000 0.460 257 R N -0.286 120.218 120.500 0.006 0.000 2.092 257 R HA -0.052 4.289 4.340 0.001 0.000 0.231 257 R C 2.426 178.763 176.300 0.061 0.000 1.119 257 R CA 1.064 57.176 56.100 0.019 0.000 0.970 257 R CB -0.319 29.979 30.300 -0.004 0.000 0.864 257 R HN 0.174 nan 8.270 nan 0.000 0.440 258 V N 1.452 121.415 119.914 0.082 0.000 2.358 258 V HA -0.240 3.880 4.120 0.001 0.000 0.246 258 V C 1.920 178.156 176.094 0.238 0.000 1.047 258 V CA 2.112 64.511 62.300 0.165 0.000 1.035 258 V CB -0.547 31.369 31.823 0.155 0.000 0.658 258 V HN 0.306 nan 8.190 nan 0.000 0.452 259 D N 0.350 120.829 120.400 0.132 0.000 2.133 259 D HA -0.234 4.406 4.640 0.001 0.000 0.195 259 D C 1.733 178.134 176.300 0.169 0.000 0.997 259 D CA 1.598 55.678 54.000 0.134 0.000 0.840 259 D CB -0.172 40.662 40.800 0.057 0.000 0.947 259 D HN 0.399 nan 8.370 nan 0.000 0.452 260 D N -0.348 120.119 120.400 0.113 0.000 2.149 260 D HA -0.133 4.507 4.640 0.001 0.000 0.198 260 D C 2.212 178.570 176.300 0.097 0.000 0.990 260 D CA 0.627 54.677 54.000 0.083 0.000 0.839 260 D CB -0.223 40.604 40.800 0.045 0.000 0.948 260 D HN 0.406 nan 8.370 nan 0.000 0.460 261 I N -0.245 120.403 120.570 0.129 0.000 2.179 261 I HA -0.299 3.872 4.170 0.001 0.000 0.242 261 I C 2.117 178.305 176.117 0.118 0.000 1.088 261 I CA 1.019 62.372 61.300 0.090 0.000 1.357 261 I CB -0.300 37.737 38.000 0.061 0.000 1.051 261 I HN 0.009 nan 8.210 nan 0.000 0.409 262 Y N 0.564 120.967 120.300 0.171 0.000 2.114 262 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 262 Y C 2.814 178.837 175.900 0.205 0.000 1.143 262 Y CA 1.482 59.739 58.100 0.260 0.000 1.135 262 Y CB -0.528 38.030 38.460 0.162 0.000 0.980 262 Y HN -0.017 nan 8.280 nan 0.000 0.499 263 R N 0.312 120.992 120.500 0.300 0.000 2.127 263 R HA -0.160 4.180 4.340 0.001 0.000 0.238 263 R C 1.149 177.493 176.300 0.074 0.000 1.134 263 R CA 1.502 57.715 56.100 0.189 0.000 0.975 263 R CB -0.138 30.237 30.300 0.124 0.000 0.865 263 R HN 0.349 nan 8.270 nan 0.000 0.447 264 N N -0.261 118.452 118.700 0.021 0.000 2.398 264 N HA -0.021 4.719 4.740 0.001 0.000 0.188 264 N C -0.357 175.062 175.510 -0.151 0.000 1.122 264 N CA 0.481 53.502 53.050 -0.047 0.000 0.866 264 N CB 0.569 39.037 38.487 -0.031 0.000 0.970 264 N HN 0.033 nan 8.380 nan 0.000 0.462 265 T N 0.959 115.346 114.554 -0.278 0.000 2.794 265 T HA 0.409 4.760 4.350 0.001 0.000 0.296 265 T C 0.215 174.462 174.700 -0.755 0.000 0.949 265 T CA -0.501 61.222 62.100 -0.629 0.000 1.101 265 T CB 1.394 69.565 68.868 -1.161 0.000 0.905 265 T HN 0.077 nan 8.240 nan 0.000 0.516 266 A N 3.366 125.868 122.820 -0.531 0.000 2.478 266 A HA 0.344 4.665 4.320 0.001 0.000 0.327 266 A C 0.737 178.106 177.584 -0.357 0.000 1.431 266 A CA -0.825 51.014 52.037 -0.330 0.000 1.014 266 A CB -0.333 18.572 19.000 -0.158 0.000 1.143 266 A HN 1.119 nan 8.150 nan 0.000 0.532 267 W N 1.101 122.444 121.300 0.071 0.000 2.364 267 W HA -0.173 4.487 4.660 0.000 0.000 0.281 267 W C 1.231 177.560 176.519 -0.317 0.000 1.219 267 W CA 1.291 58.623 57.345 -0.021 0.000 1.220 267 W CB 0.126 29.703 29.460 0.194 0.000 1.127 267 W HN 0.822 nan 8.180 nan 0.000 0.556 268 D N -1.855 118.361 120.400 -0.307 0.000 2.395 268 D HA -0.028 4.613 4.640 0.001 0.000 0.213 268 D C 0.333 176.500 176.300 -0.222 0.000 1.110 268 D CA 0.157 53.839 54.000 -0.530 0.000 0.835 268 D CB -0.922 39.396 40.800 -0.803 0.000 0.965 268 D HN 0.042 nan 8.370 nan 0.000 0.505 269 N N -0.455 118.157 118.700 -0.146 0.000 2.782 269 N HA -0.165 4.575 4.740 0.001 0.000 0.251 269 N C 0.197 175.667 175.510 -0.066 0.000 1.101 269 N CA 0.995 53.986 53.050 -0.100 0.000 0.764 269 N CB -1.242 37.196 38.487 -0.081 0.000 1.122 269 N HN 0.554 nan 8.380 nan 0.000 0.561 270 A N -0.223 122.568 122.820 -0.049 0.000 2.677 270 A HA 0.776 5.096 4.320 0.001 0.000 0.197 270 A C 1.289 178.886 177.584 0.021 0.000 1.471 270 A CA 0.615 52.647 52.037 -0.009 0.000 1.527 270 A CB -0.365 18.638 19.000 0.005 0.000 1.695 270 A HN 0.222 nan 8.150 nan 0.000 0.557 271 G N -1.131 107.713 108.800 0.073 0.000 3.453 271 G HA2 0.378 4.339 3.960 0.001 0.000 0.263 271 G HA3 0.378 4.339 3.960 0.001 0.000 0.263 271 G C -0.358 174.635 174.900 0.156 0.000 1.060 271 G CA 0.020 45.171 45.100 0.086 0.000 0.793 271 G HN 0.259 nan 8.290 nan 0.000 0.532 272 F N 3.088 123.080 119.950 0.070 0.000 2.626 272 F HA 0.413 4.940 4.527 0.000 0.000 0.353 272 F C 0.885 176.855 175.800 0.283 0.000 1.230 272 F CA -0.812 57.319 58.000 0.218 0.000 1.298 272 F CB -0.169 38.939 39.000 0.180 0.000 1.670 272 F HN 0.104 nan 8.300 nan 0.000 0.633 273 K N 0.391 120.851 120.400 0.101 0.000 2.409 273 K HA 0.845 5.165 4.320 0.001 0.000 0.252 273 K C 0.417 177.038 176.600 0.034 0.000 1.036 273 K CA -0.612 55.729 56.287 0.090 0.000 0.871 273 K CB 1.633 34.116 32.500 -0.029 0.000 1.374 273 K HN 0.223 nan 8.250 nan 0.000 0.459 274 G N -0.577 108.260 108.800 0.062 0.000 2.176 274 G HA2 -0.210 3.750 3.960 0.001 0.000 0.232 274 G HA3 -0.210 3.750 3.960 0.001 0.000 0.232 274 G C -0.928 173.922 174.900 -0.083 0.000 0.986 274 G CA -0.040 45.029 45.100 -0.052 0.000 0.643 274 G HN 0.451 nan 8.290 nan 0.000 0.522 275 Y N 0.967 121.430 120.300 0.272 0.000 2.316 275 Y HA 0.547 5.097 4.550 0.001 0.000 0.331 275 Y C 1.137 177.261 175.900 0.372 0.000 1.083 275 Y CA 0.809 59.137 58.100 0.379 0.000 1.206 275 Y CB 1.691 40.489 38.460 0.563 0.000 1.195 275 Y HN 0.401 nan 8.280 nan 0.000 0.497 276 G N 2.465 111.468 108.800 0.338 0.000 2.846 276 G HA2 0.668 4.628 3.960 0.001 0.000 0.299 276 G HA3 0.668 4.628 3.960 0.001 0.000 0.299 276 G C -1.512 173.408 174.900 0.033 0.000 1.242 276 G CA -0.937 44.279 45.100 0.193 0.000 0.800 276 G HN 0.651 nan 8.290 nan 0.000 0.538 277 I N -2.751 117.798 120.570 -0.035 0.000 2.730 277 I HA 0.802 4.972 4.170 0.001 0.000 0.298 277 I C -1.388 174.701 176.117 -0.046 0.000 1.089 277 I CA -0.940 60.312 61.300 -0.079 0.000 1.041 277 I CB 2.448 40.366 38.000 -0.137 0.000 1.235 277 I HN 0.452 nan 8.210 nan 0.000 0.423 278 Q N 4.280 124.052 119.800 -0.046 0.000 2.340 278 Q HA 0.554 4.894 4.340 0.001 0.000 0.276 278 Q C -1.339 174.653 176.000 -0.013 0.000 1.048 278 Q CA -0.811 54.978 55.803 -0.024 0.000 0.832 278 Q CB 3.598 32.323 28.738 -0.021 0.000 1.373 278 Q HN 0.657 nan 8.270 nan 0.000 0.409 279 I N 1.851 122.421 120.570 0.000 0.000 2.496 279 I HA -0.026 4.144 4.170 0.001 0.000 0.285 279 I C 1.343 177.467 176.117 0.012 0.000 1.080 279 I CA 0.555 61.864 61.300 0.014 0.000 1.404 279 I CB 0.733 38.742 38.000 0.015 0.000 1.403 279 I HN 0.813 nan 8.210 nan 0.000 0.539 280 E N 4.817 125.027 120.200 0.018 0.000 2.201 280 E HA 0.034 4.384 4.350 0.001 0.000 0.193 280 E C 0.382 176.996 176.600 0.023 0.000 0.957 280 E CA 0.329 56.738 56.400 0.015 0.000 0.858 280 E CB 0.666 30.373 29.700 0.011 0.000 0.816 280 E HN 0.687 nan 8.360 nan 0.000 0.475 281 Q N 0.387 120.208 119.800 0.035 0.000 2.353 281 Q HA 0.374 4.715 4.340 0.001 0.000 0.275 281 Q C -1.775 174.259 176.000 0.057 0.000 1.029 281 Q CA -0.536 55.292 55.803 0.042 0.000 0.848 281 Q CB 1.728 30.491 28.738 0.042 0.000 1.390 281 Q HN 0.108 nan 8.270 nan 0.000 0.401 282 I N 3.368 123.971 120.570 0.055 0.000 2.362 282 I HA 0.464 4.634 4.170 0.001 0.000 0.289 282 I C -0.334 175.828 176.117 0.075 0.000 0.994 282 I CA -0.665 60.674 61.300 0.065 0.000 1.158 282 I CB 1.640 39.669 38.000 0.048 0.000 1.315 282 I HN 0.497 nan 8.210 nan 0.000 0.451 283 R N 7.168 127.729 120.500 0.101 0.000 2.346 283 R HA 0.675 5.015 4.340 0.001 0.000 0.311 283 R C -1.423 174.941 176.300 0.107 0.000 0.983 283 R CA -0.457 55.707 56.100 0.106 0.000 0.880 283 R CB 1.037 31.423 30.300 0.143 0.000 1.100 283 R HN 0.587 nan 8.270 nan 0.000 0.453 284 I N 6.256 126.865 120.570 0.066 0.000 2.390 284 I HA 0.225 4.395 4.170 0.001 0.000 0.283 284 I C -0.565 175.520 176.117 -0.053 0.000 1.016 284 I CA -0.456 60.862 61.300 0.030 0.000 1.151 284 I CB 1.710 39.719 38.000 0.015 0.000 1.293 284 I HN 0.435 nan 8.210 nan 0.000 0.458 285 L N 7.227 128.447 121.223 -0.004 0.000 2.282 285 L HA 0.380 4.720 4.340 0.001 0.000 0.287 285 L C 1.170 177.948 176.870 -0.154 0.000 1.075 285 L CA -0.432 54.391 54.840 -0.028 0.000 0.839 285 L CB 0.442 42.558 42.059 0.095 0.000 1.219 285 L HN 0.630 nan 8.230 nan 0.000 0.434 286 K N 1.111 121.302 120.400 -0.349 0.000 2.296 286 K HA 0.011 4.331 4.320 0.001 0.000 0.200 286 K C 0.629 177.181 176.600 -0.079 0.000 1.048 286 K CA 0.494 56.454 56.287 -0.545 0.000 0.966 286 K CB 0.160 32.304 32.500 -0.593 0.000 0.754 286 K HN 0.695 nan 8.250 nan 0.000 0.466 287 S N 0.114 115.791 115.700 -0.039 0.000 2.618 287 S HA 0.476 4.946 4.470 0.001 0.000 0.277 287 S C -3.080 171.445 174.600 -0.124 0.000 1.138 287 S CA -1.972 56.207 58.200 -0.035 0.000 0.844 287 S CB 2.116 65.280 63.200 -0.060 0.000 1.127 287 S HN -0.257 nan 8.310 nan 0.000 0.474 288 P HA 0.271 nan 4.420 nan 0.000 0.269 288 P C -0.930 176.226 177.300 -0.239 0.000 1.215 288 P CA -0.169 62.608 63.100 -0.538 0.000 0.780 288 P CB 0.256 31.578 31.700 -0.629 0.000 0.898 289 Q N 1.916 121.598 119.800 -0.197 0.000 2.296 289 Q HA 0.084 4.425 4.340 0.001 0.000 0.262 289 Q C -0.412 175.489 176.000 -0.164 0.000 0.981 289 Q CA 0.375 56.027 55.803 -0.252 0.000 0.905 289 Q CB 0.033 28.447 28.738 -0.540 0.000 1.186 289 Q HN 0.315 nan 8.270 nan 0.000 0.399 290 E N 2.255 122.374 120.200 -0.136 0.000 2.360 290 E HA 0.323 4.673 4.350 0.001 0.000 0.269 290 E C -0.594 175.969 176.600 -0.062 0.000 1.022 290 E CA -0.370 55.983 56.400 -0.079 0.000 0.887 290 E CB 0.881 30.543 29.700 -0.063 0.000 0.990 290 E HN 0.544 nan 8.360 nan 0.000 0.426 291 V N -0.379 119.522 119.914 -0.022 0.000 2.914 291 V HA 0.482 4.603 4.120 0.001 0.000 0.314 291 V C -0.438 175.659 176.094 0.006 0.000 1.084 291 V CA -1.306 60.997 62.300 0.005 0.000 0.963 291 V CB 1.739 33.584 31.823 0.037 0.000 1.025 291 V HN 0.492 nan 8.190 nan 0.000 0.432 292 K N 2.099 122.506 120.400 0.012 0.000 2.154 292 K HA 0.478 4.799 4.320 0.001 0.000 0.264 292 K C -2.612 173.995 176.600 0.010 0.000 1.008 292 K CA -1.539 54.754 56.287 0.009 0.000 0.937 292 K CB 0.477 32.985 32.500 0.012 0.000 1.002 292 K HN 0.510 nan 8.250 nan 0.000 0.469 293 P HA -0.086 nan 4.420 nan 0.000 0.262 293 P C 0.532 177.836 177.300 0.008 0.000 1.182 293 P CA 1.040 64.146 63.100 0.009 0.000 0.761 293 P CB 0.432 32.136 31.700 0.008 0.000 0.795 294 G N 1.538 110.343 108.800 0.009 0.000 2.179 294 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 294 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 294 G C 0.158 175.048 174.900 -0.017 0.000 0.977 294 G CA 0.212 45.313 45.100 0.002 0.000 0.641 294 G HN 0.670 nan 8.290 nan 0.000 0.533 295 E N 0.853 121.048 120.200 -0.008 0.000 2.231 295 E HA 0.591 4.941 4.350 0.001 0.000 0.277 295 E C 0.285 176.881 176.600 -0.007 0.000 0.999 295 E CA -0.747 55.648 56.400 -0.008 0.000 0.827 295 E CB 0.558 30.271 29.700 0.023 0.000 1.101 295 E HN 0.507 nan 8.360 nan 0.000 0.393 296 K N 3.188 123.576 120.400 -0.021 0.000 2.328 296 K HA 0.437 4.757 4.320 0.001 0.000 0.246 296 K C -1.108 175.616 176.600 0.207 0.000 0.955 296 K CA -0.940 55.366 56.287 0.030 0.000 0.817 296 K CB 1.975 34.354 32.500 -0.200 0.000 1.208 296 K HN 0.517 nan 8.250 nan 0.000 0.432 297 H N 1.767 120.967 119.070 0.217 0.000 2.974 297 H HA 0.052 4.608 4.556 0.001 0.000 0.366 297 H C -0.226 175.282 175.328 0.300 0.000 1.155 297 H CA -0.687 55.491 56.048 0.217 0.000 1.186 297 H CB 1.314 31.128 29.762 0.088 0.000 1.799 297 H HN 0.836 nan 8.280 nan 0.000 0.541 298 Y N 3.229 123.502 120.300 -0.045 0.000 2.384 298 Y HA -0.115 4.434 4.550 -0.000 0.000 0.289 298 Y C 1.047 177.079 175.900 0.219 0.000 1.152 298 Y CA 1.605 59.663 58.100 -0.071 0.000 1.258 298 Y CB -0.244 38.124 38.460 -0.154 0.000 0.979 298 Y HN 0.363 nan 8.280 nan 0.000 0.549 299 N N 0.926 119.586 118.700 -0.068 0.000 2.235 299 N HA 0.085 4.826 4.740 0.001 0.000 0.209 299 N C 0.229 175.909 175.510 0.283 0.000 1.122 299 N CA -0.094 53.020 53.050 0.105 0.000 0.845 299 N CB -0.205 38.200 38.487 -0.137 0.000 1.004 299 N HN 0.561 nan 8.380 nan 0.000 0.499 300 M N -1.477 118.328 119.600 0.342 0.000 2.207 300 M HA 0.303 4.784 4.480 0.001 0.000 0.311 300 M C 1.186 177.655 176.300 0.282 0.000 1.127 300 M CA 0.158 55.595 55.300 0.228 0.000 1.181 300 M CB 0.833 33.582 32.600 0.247 0.000 1.409 300 M HN -0.067 nan 8.290 nan 0.000 0.461 301 A N 2.165 125.046 122.820 0.102 0.000 1.877 301 A HA -0.075 4.246 4.320 0.001 0.000 0.216 301 A C 0.974 178.695 177.584 0.229 0.000 1.186 301 A CA 1.703 53.812 52.037 0.120 0.000 0.620 301 A CB -0.639 18.369 19.000 0.014 0.000 0.822 301 A HN 0.885 nan 8.150 nan 0.000 0.443 302 K N 0.394 120.890 120.400 0.159 0.000 2.237 302 K HA 0.483 4.803 4.320 0.001 0.000 0.270 302 K C -0.401 176.239 176.600 0.066 0.000 1.015 302 K CA -0.259 56.088 56.287 0.101 0.000 0.949 302 K CB 0.768 33.290 32.500 0.037 0.000 0.976 302 K HN 0.046 nan 8.250 nan 0.000 0.472 303 S N 0.917 116.601 115.700 -0.026 0.000 2.593 303 S HA 0.140 4.610 4.470 0.001 0.000 0.269 303 S C -1.096 173.188 174.600 -0.528 0.000 1.334 303 S CA -0.521 57.535 58.200 -0.241 0.000 1.015 303 S CB 0.065 63.217 63.200 -0.080 0.000 0.912 303 S HN 0.567 nan 8.310 nan 0.000 0.541 304 Y N 2.777 122.331 120.300 -1.244 0.000 2.457 304 Y HA 0.429 4.981 4.550 0.004 0.000 0.343 304 Y C -2.274 173.305 175.900 -0.534 0.000 0.994 304 Y CA -2.011 55.482 58.100 -1.011 0.000 1.031 304 Y CB 2.214 39.701 38.460 -1.622 0.000 1.246 304 Y HN 0.402 nan 8.280 nan 0.000 0.449 305 P HA 0.031 nan 4.420 nan 0.000 0.261 305 P C -0.561 176.346 177.300 -0.655 0.000 1.268 305 P CA 0.592 62.840 63.100 -1.420 0.000 0.833 305 P CB 0.462 31.557 31.700 -1.008 0.000 1.231 306 N N 1.544 120.006 118.700 -0.398 0.000 2.621 306 N HA 0.023 4.764 4.740 0.001 0.000 0.237 306 N C 1.048 176.456 175.510 -0.170 0.000 0.997 306 N CA -0.268 52.647 53.050 -0.225 0.000 0.918 306 N CB 0.743 39.141 38.487 -0.148 0.000 1.122 306 N HN 0.064 nan 8.380 nan 0.000 0.510 307 E N 1.975 122.089 120.200 -0.143 0.000 2.331 307 E HA -0.164 4.186 4.350 0.001 0.000 0.199 307 E C -0.019 176.551 176.600 -0.051 0.000 1.008 307 E CA 1.080 57.427 56.400 -0.087 0.000 0.843 307 E CB 0.143 29.811 29.700 -0.054 0.000 0.761 307 E HN 0.477 nan 8.360 nan 0.000 0.507 308 E N 0.965 121.133 120.200 -0.055 0.000 2.358 308 E HA 0.009 4.359 4.350 0.001 0.000 0.195 308 E C 0.333 176.915 176.600 -0.031 0.000 1.010 308 E CA 0.509 56.888 56.400 -0.035 0.000 0.856 308 E CB 0.143 29.822 29.700 -0.036 0.000 0.795 308 E HN 0.206 nan 8.360 nan 0.000 0.504 309 K N 1.148 121.523 120.400 -0.041 0.000 2.098 309 K HA 0.046 4.366 4.320 0.001 0.000 0.257 309 K C 0.649 177.235 176.600 -0.023 0.000 0.999 309 K CA -0.143 56.124 56.287 -0.032 0.000 0.924 309 K CB 0.980 33.462 32.500 -0.031 0.000 1.028 309 K HN -0.142 nan 8.250 nan 0.000 0.466 310 D N 0.262 120.641 120.400 -0.035 0.000 2.219 310 D HA -0.063 4.577 4.640 0.001 0.000 0.205 310 D C -0.122 176.157 176.300 -0.035 0.000 0.970 310 D CA 0.857 54.829 54.000 -0.046 0.000 0.851 310 D CB 0.406 41.145 40.800 -0.102 0.000 0.943 310 D HN 0.564 nan 8.370 nan 0.000 0.488 311 A N -1.290 121.518 122.820 -0.020 0.000 2.479 311 A HA 0.542 4.862 4.320 0.001 0.000 0.296 311 A C -1.230 176.483 177.584 0.216 0.000 1.121 311 A CA -0.819 51.242 52.037 0.041 0.000 0.743 311 A CB 0.398 19.282 19.000 -0.195 0.000 1.323 311 A HN 0.170 nan 8.150 nan 0.000 0.415 312 W N 0.277 121.659 121.300 0.137 0.000 2.093 312 W HA 0.369 5.029 4.660 0.000 0.000 0.352 312 W C 0.499 177.165 176.519 0.245 0.000 1.294 312 W CA 1.046 58.519 57.345 0.214 0.000 1.290 312 W CB 0.383 30.017 29.460 0.289 0.000 1.149 312 W HN 0.777 nan 8.180 nan 0.000 0.606 313 D N 0.571 121.221 120.400 0.415 0.000 2.383 313 D HA 0.001 4.641 4.640 0.001 0.000 0.252 313 D C 0.881 177.341 176.300 0.268 0.000 1.166 313 D CA 0.021 54.175 54.000 0.256 0.000 0.879 313 D CB 1.393 42.289 40.800 0.159 0.000 1.164 313 D HN 0.196 nan 8.370 nan 0.000 0.462 314 V N 4.515 124.436 119.914 0.011 0.000 2.392 314 V HA -0.216 3.905 4.120 0.001 0.000 0.249 314 V C 2.154 178.135 176.094 -0.189 0.000 1.059 314 V CA 2.311 64.406 62.300 -0.342 0.000 1.051 314 V CB -0.479 30.795 31.823 -0.915 0.000 0.658 314 V HN 0.743 nan 8.190 nan 0.000 0.455 315 K N -0.799 119.546 120.400 -0.091 0.000 2.057 315 K HA -0.151 4.169 4.320 0.001 0.000 0.206 315 K C 2.158 178.785 176.600 0.045 0.000 1.050 315 K CA 2.071 58.327 56.287 -0.053 0.000 0.935 315 K CB -0.268 32.220 32.500 -0.020 0.000 0.715 315 K HN 0.477 nan 8.250 nan 0.000 0.439 316 M N 0.463 120.162 119.600 0.165 0.000 2.159 316 M HA -0.146 4.335 4.480 0.001 0.000 0.263 316 M C 2.133 178.607 176.300 0.290 0.000 1.063 316 M CA 0.991 56.480 55.300 0.314 0.000 1.110 316 M CB -0.239 32.663 32.600 0.503 0.000 1.374 316 M HN 0.225 nan 8.290 nan 0.000 0.411 317 L N 0.577 121.903 121.223 0.172 0.000 2.027 317 L HA -0.140 4.200 4.340 0.001 0.000 0.206 317 L C 2.154 178.892 176.870 -0.220 0.000 1.074 317 L CA 1.581 56.219 54.840 -0.336 0.000 0.745 317 L CB -0.796 41.067 42.059 -0.327 0.000 0.898 317 L HN 0.205 nan 8.230 nan 0.000 0.433 318 L N -0.193 120.943 121.223 -0.145 0.000 2.046 318 L HA -0.207 4.134 4.340 0.001 0.000 0.208 318 L C 2.366 179.257 176.870 0.035 0.000 1.077 318 L CA 1.855 56.615 54.840 -0.132 0.000 0.747 318 L CB -0.757 41.124 42.059 -0.297 0.000 0.896 318 L HN 0.416 nan 8.230 nan 0.000 0.432 319 E N -1.099 119.153 120.200 0.086 0.000 2.077 319 E HA -0.294 4.056 4.350 0.001 0.000 0.193 319 E C 2.142 178.826 176.600 0.140 0.000 0.989 319 E CA 1.287 57.787 56.400 0.166 0.000 0.800 319 E CB -0.111 29.678 29.700 0.149 0.000 0.746 319 E HN 0.512 nan 8.360 nan 0.000 0.452 320 Q N 0.274 120.128 119.800 0.090 0.000 2.046 320 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 320 Q C 1.815 177.878 176.000 0.105 0.000 0.975 320 Q CA 1.333 57.192 55.803 0.094 0.000 0.836 320 Q CB -0.378 28.366 28.738 0.009 0.000 0.896 320 Q HN 0.290 nan 8.270 nan 0.000 0.428 321 F N 0.298 120.124 119.950 -0.206 0.000 2.095 321 F HA -0.189 4.338 4.527 0.000 0.000 0.298 321 F C 2.082 177.731 175.800 -0.253 0.000 1.104 321 F CA 1.907 59.622 58.000 -0.475 0.000 1.232 321 F CB -0.718 37.930 39.000 -0.588 0.000 0.987 321 F HN 0.034 nan 8.300 nan 0.000 0.475 322 S N 0.292 115.906 115.700 -0.142 0.000 2.370 322 S HA -0.217 4.254 4.470 0.001 0.000 0.226 322 S C 1.853 176.379 174.600 -0.123 0.000 1.033 322 S CA 1.436 59.538 58.200 -0.163 0.000 1.011 322 S CB -0.935 62.324 63.200 0.099 0.000 0.852 322 S HN 0.546 nan 8.310 nan 0.000 0.457 323 F N 2.711 122.588 119.950 -0.122 0.000 2.084 323 F HA -0.129 4.400 4.527 0.002 0.000 0.296 323 F C 1.897 177.643 175.800 -0.089 0.000 1.111 323 F CA 1.540 59.488 58.000 -0.086 0.000 1.224 323 F CB -0.337 38.637 39.000 -0.042 0.000 0.991 323 F HN 0.074 nan 8.300 nan 0.000 0.471 324 D N 0.705 121.131 120.400 0.044 0.000 2.178 324 D HA -0.106 4.534 4.640 0.001 0.000 0.202 324 D C 1.748 177.970 176.300 -0.129 0.000 0.974 324 D CA 1.745 55.743 54.000 -0.003 0.000 0.841 324 D CB -0.285 40.587 40.800 0.120 0.000 0.953 324 D HN 0.522 nan 8.370 nan 0.000 0.478 325 I N -2.636 117.741 120.570 -0.323 0.000 3.904 325 I HA 0.390 4.560 4.170 0.001 0.000 0.333 325 I C 1.760 177.738 176.117 -0.231 0.000 1.361 325 I CA -0.602 60.505 61.300 -0.322 0.000 1.116 325 I CB -0.241 37.400 38.000 -0.597 0.000 1.028 325 I HN -0.232 nan 8.210 nan 0.000 0.398 326 A N 0.949 123.654 122.820 -0.192 0.000 1.903 326 A HA -0.243 4.077 4.320 0.001 0.000 0.219 326 A C 2.321 179.947 177.584 0.069 0.000 1.191 326 A CA 2.138 54.181 52.037 0.010 0.000 0.638 326 A CB -0.627 18.327 19.000 -0.077 0.000 0.823 326 A HN 0.511 nan 8.150 nan 0.000 0.451 327 E N -0.061 120.125 120.200 -0.023 0.000 2.058 327 E HA -0.214 4.136 4.350 0.001 0.000 0.194 327 E C 1.954 178.510 176.600 -0.074 0.000 0.997 327 E CA 1.850 58.232 56.400 -0.030 0.000 0.801 327 E CB -0.213 29.467 29.700 -0.034 0.000 0.746 327 E HN 0.730 nan 8.360 nan 0.000 0.450 328 E N 0.333 120.490 120.200 -0.072 0.000 2.072 328 E HA -0.080 4.270 4.350 0.001 0.000 0.191 328 E C 1.924 178.461 176.600 -0.104 0.000 0.985 328 E CA 1.190 57.547 56.400 -0.071 0.000 0.801 328 E CB -0.319 29.355 29.700 -0.044 0.000 0.750 328 E HN 0.298 nan 8.360 nan 0.000 0.452 329 A N 1.058 123.803 122.820 -0.125 0.000 1.972 329 A HA -0.201 4.120 4.320 0.001 0.000 0.219 329 A C 2.260 179.696 177.584 -0.245 0.000 1.169 329 A CA 1.765 53.725 52.037 -0.128 0.000 0.635 329 A CB -0.843 18.115 19.000 -0.071 0.000 0.810 329 A HN 0.330 nan 8.150 nan 0.000 0.446 330 S N -0.296 115.134 115.700 -0.450 0.000 2.469 330 S HA -0.115 4.356 4.470 0.001 0.000 0.238 330 S C 1.398 175.790 174.600 -0.348 0.000 0.998 330 S CA 1.498 59.272 58.200 -0.711 0.000 0.957 330 S CB -0.277 62.400 63.200 -0.872 0.000 0.764 330 S HN 0.634 nan 8.310 nan 0.000 0.514 331 K N 0.849 121.124 120.400 -0.209 0.000 2.358 331 K HA 0.295 4.615 4.320 0.001 0.000 0.197 331 K C 0.061 176.613 176.600 -0.081 0.000 1.025 331 K CA 0.090 56.303 56.287 -0.124 0.000 1.104 331 K CB 1.087 33.535 32.500 -0.088 0.000 0.855 331 K HN 0.489 nan 8.250 nan 0.000 0.531 332 V N -3.803 116.061 119.914 -0.082 0.000 3.074 332 V HA 0.239 4.360 4.120 0.001 0.000 0.314 332 V C 1.154 177.229 176.094 -0.032 0.000 1.117 332 V CA -1.293 60.982 62.300 -0.041 0.000 1.014 332 V CB 1.279 33.091 31.823 -0.018 0.000 1.057 332 V HN 0.129 nan 8.190 nan 0.000 0.438 333 c N 1.823 120.414 118.600 -0.015 0.000 2.462 333 c HA 0.305 4.875 4.570 0.001 0.000 0.278 333 c C 0.690 174.780 174.090 0.000 0.000 1.253 333 c CA 0.924 57.250 56.329 -0.004 0.000 1.713 333 c CB -1.266 41.214 42.510 -0.051 0.000 2.049 333 c HN 0.712 nan 8.230 nan 0.000 0.477 334 L N -0.233 120.997 121.223 0.013 0.000 2.415 334 L HA 0.662 5.002 4.340 0.001 0.000 0.256 334 L C -0.566 176.364 176.870 0.100 0.000 1.010 334 L CA -0.372 54.507 54.840 0.065 0.000 0.826 334 L CB 1.852 43.964 42.059 0.088 0.000 1.405 334 L HN 0.193 nan 8.230 nan 0.000 0.410 335 A N 0.350 123.259 122.820 0.148 0.000 2.355 335 A HA 0.745 5.065 4.320 0.001 0.000 0.317 335 A C -1.657 176.131 177.584 0.340 0.000 1.094 335 A CA -0.316 51.852 52.037 0.217 0.000 0.764 335 A CB 1.033 20.103 19.000 0.118 0.000 1.230 335 A HN 0.789 nan 8.150 nan 0.000 0.448 336 H N 1.034 120.236 119.070 0.220 0.000 2.689 336 H HA 0.563 5.119 4.556 0.001 0.000 0.346 336 H C -1.276 173.948 175.328 -0.172 0.000 1.037 336 H CA -0.455 55.602 56.048 0.015 0.000 1.234 336 H CB 1.446 31.194 29.762 -0.023 0.000 1.572 336 H HN 0.669 nan 8.280 nan 0.000 0.524 337 L N 5.334 126.009 121.223 -0.913 0.000 2.275 337 L HA 0.449 4.789 4.340 0.001 0.000 0.288 337 L C -1.660 174.807 176.870 -0.672 0.000 1.046 337 L CA -0.006 54.251 54.840 -0.971 0.000 0.805 337 L CB -0.034 40.983 42.059 -1.736 0.000 1.193 337 L HN 0.500 nan 8.230 nan 0.000 0.426 338 F N 3.884 123.649 119.950 -0.307 0.000 2.444 338 F HA 0.645 5.172 4.527 0.001 0.000 0.342 338 F C 0.618 176.323 175.800 -0.158 0.000 1.121 338 F CA -0.195 57.639 58.000 -0.277 0.000 0.997 338 F CB 2.001 40.607 39.000 -0.658 0.000 1.130 338 F HN 0.585 nan 8.300 nan 0.000 0.454 339 T N 2.033 116.712 114.554 0.208 0.000 2.742 339 T HA 0.490 4.841 4.350 0.001 0.000 0.282 339 T C -2.100 172.850 174.700 0.417 0.000 1.025 339 T CA -0.465 61.802 62.100 0.278 0.000 1.020 339 T CB 1.116 70.029 68.868 0.075 0.000 1.317 339 T HN 0.417 nan 8.240 nan 0.000 0.538 340 Y N 2.363 122.729 120.300 0.111 0.000 2.541 340 Y HA 0.447 4.998 4.550 0.002 0.000 0.350 340 Y C -0.865 174.960 175.900 -0.125 0.000 1.075 340 Y CA -0.464 57.643 58.100 0.012 0.000 1.302 340 Y CB 0.385 38.871 38.460 0.043 0.000 1.094 340 Y HN 0.696 nan 8.280 nan 0.000 0.579 341 Q N 1.692 121.221 119.800 -0.452 0.000 2.391 341 Q HA 0.336 4.677 4.340 0.001 0.000 0.279 341 Q C -1.901 173.666 176.000 -0.722 0.000 1.028 341 Q CA -1.095 54.403 55.803 -0.509 0.000 0.836 341 Q CB 2.228 30.729 28.738 -0.394 0.000 1.414 341 Q HN 0.306 nan 8.270 nan 0.000 0.397 342 D N 2.338 122.423 120.400 -0.525 0.000 2.494 342 D HA 0.262 4.903 4.640 0.001 0.000 0.217 342 D C -0.940 175.167 176.300 -0.322 0.000 1.153 342 D CA -0.285 53.461 54.000 -0.424 0.000 0.954 342 D CB -0.104 40.509 40.800 -0.311 0.000 1.034 342 D HN 0.275 nan 8.370 nan 0.000 0.518 343 F N 1.309 121.177 119.950 -0.138 0.000 2.595 343 F HA 0.045 4.572 4.527 -0.001 0.000 0.359 343 F C 1.497 177.206 175.800 -0.152 0.000 1.147 343 F CA -0.407 57.533 58.000 -0.100 0.000 1.341 343 F CB 0.195 39.147 39.000 -0.080 0.000 1.104 343 F HN 0.234 nan 8.300 nan 0.000 0.603 344 D N 2.051 122.511 120.400 0.100 0.000 2.472 344 D HA 0.074 4.715 4.640 0.001 0.000 0.237 344 D C 0.299 176.578 176.300 -0.035 0.000 1.141 344 D CA 0.316 54.313 54.000 -0.004 0.000 0.875 344 D CB 0.298 41.112 40.800 0.023 0.000 1.192 344 D HN 0.575 nan 8.370 nan 0.000 0.450 345 M N 2.550 122.106 119.600 -0.074 0.000 2.461 345 M HA -0.242 4.238 4.480 0.001 0.000 0.203 345 M C 0.997 177.278 176.300 -0.032 0.000 0.428 345 M CA 0.703 55.988 55.300 -0.024 0.000 0.509 345 M CB -1.839 30.771 32.600 0.017 0.000 1.851 345 M HN 0.805 nan 8.290 nan 0.000 0.834 346 G N -1.175 107.491 108.800 -0.223 0.000 2.162 346 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 346 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 346 G C 0.075 174.966 174.900 -0.015 0.000 0.976 346 G CA 0.538 45.570 45.100 -0.113 0.000 0.655 346 G HN 0.544 nan 8.290 nan 0.000 0.533 347 T N 0.586 115.134 114.554 -0.010 0.000 2.888 347 T HA 0.424 4.774 4.350 0.001 0.000 0.301 347 T C 1.762 176.525 174.700 0.105 0.000 1.001 347 T CA 0.541 62.645 62.100 0.007 0.000 1.147 347 T CB 1.058 69.891 68.868 -0.058 0.000 0.931 347 T HN 0.257 nan 8.240 nan 0.000 0.541 348 L N 2.291 123.551 121.223 0.062 0.000 2.537 348 L HA 0.450 4.790 4.340 0.001 0.000 0.224 348 L C 1.339 178.282 176.870 0.122 0.000 1.065 348 L CA 0.014 54.931 54.840 0.128 0.000 0.860 348 L CB 0.197 42.301 42.059 0.075 0.000 1.086 348 L HN 0.785 nan 8.230 nan 0.000 0.482 349 G N -0.608 108.179 108.800 -0.021 0.000 2.548 349 G HA2 0.569 4.529 3.960 0.001 0.000 0.301 349 G HA3 0.569 4.529 3.960 0.001 0.000 0.301 349 G C -2.426 172.394 174.900 -0.133 0.000 1.349 349 G CA -0.325 44.735 45.100 -0.066 0.000 0.792 349 G HN -0.196 nan 8.290 nan 0.000 0.481 350 L N -0.930 120.211 121.223 -0.137 0.000 2.724 350 L HA 0.889 5.229 4.340 0.001 0.000 0.258 350 L C -0.789 175.967 176.870 -0.190 0.000 0.967 350 L CA 0.281 55.016 54.840 -0.175 0.000 0.891 350 L CB 1.828 43.701 42.059 -0.310 0.000 1.456 350 L HN 1.977 nan 8.230 nan 0.000 0.416 351 A N 1.594 124.280 122.820 -0.224 0.000 2.610 351 A HA 0.761 5.082 4.320 0.001 0.000 0.291 351 A C -2.186 175.211 177.584 -0.312 0.000 1.086 351 A CA -0.461 51.447 52.037 -0.215 0.000 0.677 351 A CB 0.973 20.023 19.000 0.083 0.000 1.278 351 A HN 0.493 nan 8.150 nan 0.000 0.414 352 Y N 0.523 120.815 120.300 -0.013 0.000 2.320 352 Y HA 0.615 5.165 4.550 -0.000 0.000 0.324 352 Y C 1.117 177.016 175.900 -0.002 0.000 1.190 352 Y CA 0.382 58.458 58.100 -0.040 0.000 1.215 352 Y CB 1.521 39.967 38.460 -0.023 0.000 1.221 352 Y HN 1.856 nan 8.280 nan 0.000 0.486 353 G N 0.042 108.931 108.800 0.148 0.000 2.629 353 G HA2 0.385 4.346 3.960 0.001 0.000 0.686 353 G HA3 0.385 4.346 3.960 0.001 0.000 0.686 353 G C 0.294 175.233 174.900 0.065 0.000 1.232 353 G CA -0.279 44.877 45.100 0.093 0.000 0.803 353 G HN 1.535 nan 8.290 nan 0.000 0.638 354 G N -1.357 107.480 108.800 0.062 0.000 2.258 354 G HA2 0.114 4.075 3.960 0.001 0.000 0.274 354 G HA3 0.114 4.075 3.960 0.001 0.000 0.274 354 G C 0.646 175.555 174.900 0.016 0.000 1.021 354 G CA 1.676 46.839 45.100 0.105 0.000 0.798 354 G HN 2.193 nan 8.290 nan 0.000 0.507 355 S N 0.692 116.346 115.700 -0.077 0.000 2.475 355 S HA 0.758 5.229 4.470 0.001 0.000 0.298 355 S C -0.853 173.687 174.600 -0.100 0.000 1.119 355 S CA -0.600 57.519 58.200 -0.136 0.000 1.085 355 S CB 1.483 64.595 63.200 -0.147 0.000 1.028 355 S HN 0.424 nan 8.310 nan 0.000 0.489 362 G N -1.151 107.718 108.800 0.114 0.000 2.316 362 G HA2 0.529 4.489 3.960 0.001 0.000 0.349 362 G HA3 0.529 4.489 3.960 0.001 0.000 0.349 362 G C 0.019 174.982 174.900 0.106 0.000 1.274 362 G CA 0.357 45.507 45.100 0.083 0.000 1.018 362 G HN 1.827 nan 8.290 nan 0.000 0.486 363 G N -2.467 106.414 108.800 0.134 0.000 2.447 363 G HA2 0.457 4.418 3.960 0.001 0.000 0.220 363 G HA3 0.457 4.418 3.960 0.001 0.000 0.220 363 G C 0.579 175.502 174.900 0.038 0.000 1.261 363 G CA 0.847 46.004 45.100 0.096 0.000 1.000 363 G HN 2.470 nan 8.290 nan 0.000 0.515 364 V N -2.085 117.800 119.914 -0.048 0.000 2.814 364 V HA 0.349 4.469 4.120 0.001 0.000 0.307 364 V C 1.322 177.406 176.094 -0.016 0.000 1.089 364 V CA 0.036 62.292 62.300 -0.074 0.000 1.212 364 V CB -0.532 31.168 31.823 -0.204 0.000 0.912 364 V HN 2.530 nan 8.190 nan 0.000 0.497 365 c N 4.209 122.820 118.600 0.017 0.000 0.399 365 c HA -0.063 4.507 4.570 0.001 0.000 0.064 365 c C -1.617 172.482 174.090 0.015 0.000 0.220 365 c CA -0.509 55.828 56.329 0.013 0.000 1.056 365 c CB -1.889 40.619 42.510 -0.004 0.000 3.131 365 c HN 1.149 nan 8.230 nan 0.000 1.076 366 P HA 0.240 nan 4.420 nan 0.000 0.264 366 P C -0.628 176.743 177.300 0.119 0.000 1.193 366 P CA 0.696 63.819 63.100 0.037 0.000 0.763 366 P CB 0.610 32.189 31.700 -0.202 0.000 0.810 367 K N 2.687 123.204 120.400 0.195 0.000 2.426 367 K HA 0.597 4.918 4.320 0.001 0.000 0.254 367 K C -0.621 176.087 176.600 0.181 0.000 0.936 367 K CA -0.855 55.518 56.287 0.142 0.000 0.801 367 K CB 1.453 33.982 32.500 0.049 0.000 1.139 367 K HN 0.443 nan 8.250 nan 0.000 0.424 368 A N 3.640 126.551 122.820 0.151 0.000 2.425 368 A HA 0.220 4.540 4.320 0.001 0.000 0.249 368 A C -1.372 176.178 177.584 -0.056 0.000 1.084 368 A CA -0.059 51.931 52.037 -0.078 0.000 0.781 368 A CB 0.006 18.990 19.000 -0.027 0.000 1.019 368 A HN 0.770 nan 8.150 nan 0.000 0.490 369 Y N 1.743 121.881 120.300 -0.269 0.000 2.354 369 Y HA 0.449 5.000 4.550 0.001 0.000 0.330 369 Y C -1.151 174.664 175.900 -0.141 0.000 1.011 369 Y CA -0.922 57.072 58.100 -0.176 0.000 1.099 369 Y CB 1.216 39.552 38.460 -0.207 0.000 1.179 369 Y HN 0.704 nan 8.280 nan 0.000 0.442 370 Y N 5.520 125.349 120.300 -0.786 0.000 2.480 370 Y HA 0.304 4.854 4.550 0.001 0.000 0.341 370 Y C 0.058 175.565 175.900 -0.655 0.000 1.031 370 Y CA 0.009 57.774 58.100 -0.558 0.000 1.295 370 Y CB 0.843 39.076 38.460 -0.379 0.000 1.162 370 Y HN 0.580 nan 8.280 nan 0.000 0.523 371 S N 8.776 123.922 115.700 -0.923 0.000 2.409 371 S HA 0.308 4.779 4.470 0.001 0.000 0.308 371 S C -1.855 172.308 174.600 -0.728 0.000 1.080 371 S CA -1.533 56.344 58.200 -0.538 0.000 1.081 371 S CB 0.728 63.847 63.200 -0.135 0.000 1.009 371 S HN 0.636 nan 8.310 nan 0.000 0.502 372 P HA -0.089 nan 4.420 nan 0.000 0.216 372 P C 1.420 178.645 177.300 -0.125 0.000 1.150 372 P CA 0.649 63.641 63.100 -0.179 0.000 0.837 372 P CB 0.080 31.777 31.700 -0.004 0.000 0.786 373 V N -0.120 119.726 119.914 -0.113 0.000 2.379 373 V HA -0.075 4.045 4.120 0.001 0.000 0.245 373 V C 2.584 178.603 176.094 -0.124 0.000 1.044 373 V CA 2.432 64.678 62.300 -0.090 0.000 1.036 373 V CB -1.777 30.002 31.823 -0.074 0.000 0.664 373 V HN 0.155 nan 8.190 nan 0.000 0.453 374 G N -1.055 107.657 108.800 -0.147 0.000 2.448 374 G HA2 -0.124 3.837 3.960 0.001 0.000 0.218 374 G HA3 -0.124 3.837 3.960 0.001 0.000 0.218 374 G C 0.931 175.843 174.900 0.020 0.000 1.135 374 G CA 0.565 45.644 45.100 -0.036 0.000 0.784 374 G HN 0.404 nan 8.290 nan 0.000 0.543 375 K N -0.758 119.525 120.400 -0.195 0.000 3.281 375 K HA -0.188 4.133 4.320 0.001 0.000 0.295 375 K C 0.346 176.931 176.600 -0.027 0.000 1.233 375 K CA 1.737 57.959 56.287 -0.109 0.000 0.866 375 K CB -2.181 30.350 32.500 0.051 0.000 1.265 375 K HN 0.782 nan 8.250 nan 0.000 0.482 376 K N -1.049 119.240 120.400 -0.186 0.000 2.533 376 K HA 0.442 4.762 4.320 0.001 0.000 0.284 376 K C -0.838 175.665 176.600 -0.161 0.000 1.025 376 K CA -1.084 55.179 56.287 -0.040 0.000 0.900 376 K CB 1.037 33.505 32.500 -0.053 0.000 1.519 376 K HN -0.198 nan 8.250 nan 0.000 0.432 377 N N 0.980 119.621 118.700 -0.099 0.000 2.529 377 N HA 0.383 5.123 4.740 0.001 0.000 0.278 377 N C -0.221 175.011 175.510 -0.463 0.000 1.146 377 N CA -0.359 52.534 53.050 -0.262 0.000 0.980 377 N CB 0.832 39.162 38.487 -0.262 0.000 1.124 377 N HN 0.614 nan 8.380 nan 0.000 0.458 378 I N -1.686 118.569 120.570 -0.524 0.000 3.170 378 I HA 0.602 4.772 4.170 0.001 0.000 0.312 378 I C -1.243 174.378 176.117 -0.828 0.000 1.085 378 I CA -0.925 60.070 61.300 -0.509 0.000 0.999 378 I CB 1.517 39.437 38.000 -0.134 0.000 1.233 378 I HN 0.219 nan 8.210 nan 0.000 0.467 379 Y N 1.568 121.838 120.300 -0.051 0.000 2.485 379 Y HA 0.545 5.095 4.550 0.001 0.000 0.345 379 Y C 0.254 176.121 175.900 -0.055 0.000 0.998 379 Y CA -0.853 57.219 58.100 -0.046 0.000 1.059 379 Y CB 1.881 40.311 38.460 -0.050 0.000 1.234 379 Y HN 0.376 nan 8.280 nan 0.000 0.461 380 L N 2.506 123.754 121.223 0.041 0.000 2.685 380 L HA 0.127 4.467 4.340 0.001 0.000 0.233 380 L C 0.452 177.421 176.870 0.165 0.000 1.173 380 L CA -0.063 54.739 54.840 -0.062 0.000 0.961 380 L CB -0.375 41.525 42.059 -0.265 0.000 1.217 380 L HN 0.616 nan 8.230 nan 0.000 0.478 381 N N 0.287 119.089 118.700 0.170 0.000 3.250 381 N HA 0.046 4.786 4.740 0.001 0.000 0.307 381 N C -0.288 175.328 175.510 0.177 0.000 1.355 381 N CA -0.060 53.080 53.050 0.150 0.000 1.192 381 N CB 0.211 38.752 38.487 0.089 0.000 1.478 381 N HN 0.216 nan 8.380 nan 0.000 0.543 382 S N -1.806 114.045 115.700 0.252 0.000 2.651 382 S HA 0.955 5.425 4.470 0.001 0.000 0.279 382 S C -0.232 174.426 174.600 0.097 0.000 1.148 382 S CA -0.571 57.759 58.200 0.218 0.000 0.837 382 S CB 2.189 65.538 63.200 0.247 0.000 1.138 382 S HN 0.543 nan 8.310 nan 0.000 0.478 383 G N -0.331 108.445 108.800 -0.039 0.000 2.523 383 G HA2 0.607 4.567 3.960 0.001 0.000 0.291 383 G HA3 0.607 4.567 3.960 0.001 0.000 0.291 383 G C -1.954 172.435 174.900 -0.851 0.000 1.450 383 G CA -0.326 44.618 45.100 -0.260 0.000 0.790 383 G HN 1.630 nan 8.290 nan 0.000 0.496 384 L N -2.611 118.127 121.223 -0.808 0.000 2.465 384 L HA 0.989 5.329 4.340 0.001 0.000 0.257 384 L C -0.573 176.038 176.870 -0.431 0.000 0.988 384 L CA -0.786 53.502 54.840 -0.920 0.000 0.827 384 L CB 1.901 43.604 42.059 -0.593 0.000 1.397 384 L HN 0.515 nan 8.230 nan 0.000 0.410 385 T N 0.708 115.045 114.554 -0.362 0.000 2.881 385 T HA 0.626 4.976 4.350 0.001 0.000 0.290 385 T C -0.909 173.825 174.700 0.057 0.000 1.000 385 T CA -0.512 61.552 62.100 -0.059 0.000 0.978 385 T CB 1.651 70.479 68.868 -0.068 0.000 0.997 385 T HN 0.817 nan 8.240 nan 0.000 0.443 386 S N 1.083 116.901 115.700 0.196 0.000 2.475 386 S HA 0.519 4.990 4.470 0.001 0.000 0.298 386 S C 0.980 175.692 174.600 0.186 0.000 1.119 386 S CA -0.577 57.729 58.200 0.176 0.000 1.085 386 S CB 0.801 64.038 63.200 0.061 0.000 1.028 386 S HN 0.832 nan 8.310 nan 0.000 0.489 387 T N 1.007 115.702 114.554 0.235 0.000 3.176 387 T HA 0.358 4.709 4.350 0.001 0.000 0.263 387 T C 0.150 174.877 174.700 0.044 0.000 1.021 387 T CA -0.322 61.924 62.100 0.243 0.000 0.905 387 T CB -0.242 68.858 68.868 0.387 0.000 1.057 387 T HN 0.467 nan 8.240 nan 0.000 0.558 388 K N 1.333 121.550 120.400 -0.305 0.000 2.292 388 K HA 0.562 4.882 4.320 0.001 0.000 0.257 388 K C -1.568 174.845 176.600 -0.311 0.000 0.940 388 K CA -0.716 55.209 56.287 -0.603 0.000 0.811 388 K CB 0.991 32.651 32.500 -1.399 0.000 1.120 388 K HN 0.089 nan 8.250 nan 0.000 0.428 389 N N 2.532 121.126 118.700 -0.177 0.000 2.406 389 N HA 0.204 4.944 4.740 0.001 0.000 0.283 389 N C -1.733 173.785 175.510 0.014 0.000 1.074 389 N CA -0.269 52.713 53.050 -0.113 0.000 0.916 389 N CB 0.511 39.015 38.487 0.029 0.000 1.639 389 N HN 0.605 nan 8.380 nan 0.000 0.485 390 Y N 1.641 121.899 120.300 -0.069 0.000 3.078 390 Y HA -0.194 4.355 4.550 -0.001 0.000 0.202 390 Y C 1.480 177.343 175.900 -0.061 0.000 1.322 390 Y CA 1.442 59.511 58.100 -0.052 0.000 1.118 390 Y CB -1.622 36.821 38.460 -0.028 0.000 1.343 390 Y HN 0.911 nan 8.280 nan 0.000 0.499 391 G N -0.181 108.611 108.800 -0.013 0.000 2.168 391 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 391 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 391 G C 0.142 175.037 174.900 -0.007 0.000 0.997 391 G CA 0.842 45.927 45.100 -0.026 0.000 0.708 391 G HN 0.917 nan 8.290 nan 0.000 0.520 392 K N -1.125 119.273 120.400 -0.004 0.000 2.556 392 K HA 0.651 4.972 4.320 0.001 0.000 0.274 392 K C -0.336 176.298 176.600 0.057 0.000 0.966 392 K CA -0.503 55.809 56.287 0.041 0.000 0.865 392 K CB 0.845 33.377 32.500 0.054 0.000 1.444 392 K HN -0.007 nan 8.250 nan 0.000 0.433 393 T N 3.276 117.918 114.554 0.147 0.000 2.888 393 T HA 0.166 4.517 4.350 0.001 0.000 0.301 393 T C 0.672 175.453 174.700 0.134 0.000 1.001 393 T CA -0.356 61.868 62.100 0.207 0.000 1.147 393 T CB -0.322 68.669 68.868 0.205 0.000 0.931 393 T HN 0.524 nan 8.240 nan 0.000 0.541 394 I N 1.692 122.345 120.570 0.138 0.000 2.882 394 I HA 0.355 4.525 4.170 0.001 0.000 0.286 394 I C 0.239 176.442 176.117 0.143 0.000 1.139 394 I CA -0.877 60.500 61.300 0.127 0.000 1.379 394 I CB 0.335 38.413 38.000 0.130 0.000 1.410 394 I HN 0.441 nan 8.210 nan 0.000 0.594 395 L N 3.563 124.853 121.223 0.111 0.000 2.467 395 L HA 0.056 4.397 4.340 0.001 0.000 0.270 395 L C 2.017 178.965 176.870 0.131 0.000 1.205 395 L CA 0.183 55.084 54.840 0.101 0.000 0.828 395 L CB 0.868 42.963 42.059 0.061 0.000 1.101 395 L HN 0.921 nan 8.230 nan 0.000 0.479 396 T N -1.285 113.341 114.554 0.120 0.000 2.788 396 T HA -0.212 4.139 4.350 0.001 0.000 0.268 396 T C 1.595 176.333 174.700 0.063 0.000 1.044 396 T CA 1.420 63.580 62.100 0.100 0.000 1.139 396 T CB -0.231 68.642 68.868 0.008 0.000 0.867 396 T HN 0.754 nan 8.240 nan 0.000 0.454 397 K N 1.246 121.671 120.400 0.041 0.000 2.209 397 K HA -0.107 4.213 4.320 0.001 0.000 0.204 397 K C 2.099 178.725 176.600 0.044 0.000 1.048 397 K CA 1.627 57.929 56.287 0.026 0.000 0.940 397 K CB -0.223 32.279 32.500 0.004 0.000 0.729 397 K HN 0.487 nan 8.250 nan 0.000 0.451 398 E N 0.769 121.008 120.200 0.066 0.000 2.076 398 E HA -0.061 4.290 4.350 0.001 0.000 0.190 398 E C 2.169 178.839 176.600 0.117 0.000 0.979 398 E CA 0.836 57.283 56.400 0.077 0.000 0.807 398 E CB -0.084 29.665 29.700 0.081 0.000 0.761 398 E HN 0.494 nan 8.360 nan 0.000 0.454 399 A N 1.740 124.658 122.820 0.164 0.000 1.902 399 A HA -0.236 4.084 4.320 0.001 0.000 0.217 399 A C 1.605 179.311 177.584 0.204 0.000 1.181 399 A CA 1.836 54.016 52.037 0.238 0.000 0.623 399 A CB -0.457 18.766 19.000 0.372 0.000 0.818 399 A HN 0.099 nan 8.150 nan 0.000 0.443 400 D N 0.210 120.692 120.400 0.137 0.000 2.116 400 D HA -0.158 4.483 4.640 0.001 0.000 0.193 400 D C 1.892 178.257 176.300 0.108 0.000 0.998 400 D CA 1.236 55.300 54.000 0.106 0.000 0.836 400 D CB -0.414 40.418 40.800 0.054 0.000 0.951 400 D HN 0.474 nan 8.370 nan 0.000 0.449 401 L N 0.143 121.417 121.223 0.086 0.000 2.046 401 L HA -0.147 4.194 4.340 0.001 0.000 0.208 401 L C 2.528 179.470 176.870 0.120 0.000 1.077 401 L CA 0.579 55.464 54.840 0.075 0.000 0.747 401 L CB -0.421 41.667 42.059 0.049 0.000 0.896 401 L HN -0.034 nan 8.230 nan 0.000 0.432 402 V N -0.506 119.485 119.914 0.129 0.000 2.261 402 V HA -0.298 3.823 4.120 0.001 0.000 0.246 402 V C 2.544 178.754 176.094 0.193 0.000 1.047 402 V CA 2.480 64.865 62.300 0.141 0.000 1.015 402 V CB -0.853 31.054 31.823 0.140 0.000 0.642 402 V HN 0.476 nan 8.190 nan 0.000 0.446 403 T N -0.630 114.033 114.554 0.182 0.000 2.821 403 T HA -0.171 4.179 4.350 0.001 0.000 0.267 403 T C 1.936 176.734 174.700 0.164 0.000 1.046 403 T CA 1.891 64.064 62.100 0.121 0.000 1.139 403 T CB -0.380 68.569 68.868 0.135 0.000 0.871 403 T HN 0.556 nan 8.240 nan 0.000 0.454 404 T N 0.645 115.324 114.554 0.208 0.000 2.746 404 T HA -0.151 4.199 4.350 0.001 0.000 0.267 404 T C 1.744 176.637 174.700 0.322 0.000 1.039 404 T CA 1.681 63.952 62.100 0.286 0.000 1.142 404 T CB -0.398 68.544 68.868 0.124 0.000 0.866 404 T HN 0.640 nan 8.240 nan 0.000 0.444 405 H N 0.964 120.121 119.070 0.146 0.000 2.357 405 H HA -0.046 4.510 4.556 0.000 0.000 0.301 405 H C 2.279 177.720 175.328 0.188 0.000 1.082 405 H CA 1.441 57.571 56.048 0.136 0.000 1.342 405 H CB 0.165 29.995 29.762 0.113 0.000 1.389 405 H HN 0.128 nan 8.280 nan 0.000 0.511 406 E N 0.729 121.184 120.200 0.426 0.000 2.072 406 E HA -0.123 4.227 4.350 0.001 0.000 0.191 406 E C 2.531 179.344 176.600 0.355 0.000 0.985 406 E CA 0.785 57.438 56.400 0.422 0.000 0.801 406 E CB -0.327 29.607 29.700 0.390 0.000 0.750 406 E HN 0.555 nan 8.360 nan 0.000 0.452 407 L N 0.389 121.797 121.223 0.307 0.000 2.201 407 L HA -0.072 4.269 4.340 0.001 0.000 0.212 407 L C 2.392 179.557 176.870 0.493 0.000 1.105 407 L CA 1.038 56.080 54.840 0.337 0.000 0.775 407 L CB -0.757 41.402 42.059 0.166 0.000 0.913 407 L HN 0.186 nan 8.230 nan 0.000 0.440 408 G N -0.911 108.173 108.800 0.474 0.000 2.459 408 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 408 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 408 G C 1.366 176.382 174.900 0.194 0.000 1.183 408 G CA 0.527 45.861 45.100 0.390 0.000 0.776 408 G HN 0.334 nan 8.290 nan 0.000 0.552 409 H N 0.744 119.912 119.070 0.164 0.000 2.319 409 H HA -0.062 4.494 4.556 0.001 0.000 0.299 409 H C 2.632 178.039 175.328 0.131 0.000 1.092 409 H CA 1.496 57.594 56.048 0.085 0.000 1.302 409 H CB -0.543 29.246 29.762 0.045 0.000 1.373 409 H HN 0.451 nan 8.280 nan 0.000 0.497 410 N N -0.111 118.788 118.700 0.331 0.000 2.104 410 N HA -0.152 4.589 4.740 0.001 0.000 0.190 410 N C 1.333 176.944 175.510 0.169 0.000 1.024 410 N CA 0.750 53.945 53.050 0.241 0.000 0.853 410 N CB -0.197 38.439 38.487 0.249 0.000 1.008 410 N HN 0.104 nan 8.380 nan 0.000 0.424 411 F N -0.200 119.799 119.950 0.082 0.000 2.699 411 F HA 0.109 4.636 4.527 0.000 0.000 0.298 411 F C 1.836 177.589 175.800 -0.079 0.000 1.154 411 F CA 0.773 58.771 58.000 -0.004 0.000 1.457 411 F CB 0.123 39.103 39.000 -0.033 0.000 1.106 411 F HN 0.131 nan 8.300 nan 0.000 0.585 412 G N -0.639 108.227 108.800 0.109 0.000 2.192 412 G HA2 -0.034 3.926 3.960 0.001 0.000 0.193 412 G HA3 -0.034 3.926 3.960 0.001 0.000 0.193 412 G C 0.211 175.133 174.900 0.036 0.000 0.999 412 G CA -0.306 44.819 45.100 0.040 0.000 0.659 412 G HN 0.554 nan 8.290 nan 0.000 0.503 413 A N 0.141 122.986 122.820 0.042 0.000 2.354 413 A HA 0.738 5.058 4.320 0.001 0.000 0.269 413 A C 0.378 177.991 177.584 0.048 0.000 1.109 413 A CA 0.049 52.097 52.037 0.019 0.000 0.800 413 A CB 0.568 19.568 19.000 0.001 0.000 1.045 413 A HN 0.432 nan 8.150 nan 0.000 0.489 414 E N 0.048 120.280 120.200 0.052 0.000 2.254 414 E HA 0.279 4.630 4.350 0.001 0.000 0.258 414 E C -0.767 175.891 176.600 0.095 0.000 1.033 414 E CA -0.697 55.743 56.400 0.066 0.000 0.893 414 E CB 0.669 30.395 29.700 0.043 0.000 1.204 414 E HN 0.821 nan 8.360 nan 0.000 0.425 415 H N 0.845 120.000 119.070 0.142 0.000 2.928 415 H HA -0.016 4.540 4.556 -0.000 0.000 0.338 415 H C -0.466 174.919 175.328 0.095 0.000 1.047 415 H CA -0.441 55.670 56.048 0.105 0.000 1.435 415 H CB 0.477 30.303 29.762 0.108 0.000 1.428 415 H HN 0.226 nan 8.280 nan 0.000 0.590 416 D N 5.146 125.707 120.400 0.269 0.000 2.425 416 D HA 0.035 4.675 4.640 0.001 0.000 0.247 416 D C -2.057 174.382 176.300 0.231 0.000 1.147 416 D CA -0.910 53.243 54.000 0.255 0.000 0.879 416 D CB 0.947 41.962 40.800 0.358 0.000 1.179 416 D HN 0.398 nan 8.370 nan 0.000 0.456 417 P HA 0.215 nan 4.420 nan 0.000 0.292 417 P C 0.155 177.575 177.300 0.201 0.000 1.283 417 P CA -0.518 62.676 63.100 0.157 0.000 0.835 417 P CB 1.425 33.191 31.700 0.111 0.000 1.017 418 D N 2.452 122.973 120.400 0.201 0.000 2.149 418 D HA -0.113 4.527 4.640 0.001 0.000 0.198 418 D C 2.139 178.513 176.300 0.123 0.000 0.990 418 D CA 1.735 55.854 54.000 0.199 0.000 0.839 418 D CB -0.708 40.193 40.800 0.167 0.000 0.948 418 D HN 0.622 nan 8.370 nan 0.000 0.460 419 G N -0.260 108.599 108.800 0.097 0.000 2.586 419 G HA2 -0.087 3.873 3.960 0.001 0.000 0.215 419 G HA3 -0.087 3.873 3.960 0.001 0.000 0.215 419 G C 0.627 175.567 174.900 0.067 0.000 1.128 419 G CA 0.118 45.260 45.100 0.071 0.000 0.774 419 G HN 0.238 nan 8.290 nan 0.000 0.543 420 L N 0.871 122.144 121.223 0.083 0.000 2.356 420 L HA 0.405 4.746 4.340 0.001 0.000 0.264 420 L C 1.578 178.497 176.870 0.081 0.000 1.029 420 L CA -0.752 54.132 54.840 0.074 0.000 0.897 420 L CB 1.602 43.705 42.059 0.074 0.000 1.256 420 L HN 0.084 nan 8.230 nan 0.000 0.444 421 A N 1.910 124.768 122.820 0.062 0.000 1.948 421 A HA -0.219 4.102 4.320 0.001 0.000 0.220 421 A C 2.113 179.741 177.584 0.075 0.000 1.177 421 A CA 1.917 53.988 52.037 0.057 0.000 0.636 421 A CB -0.226 18.796 19.000 0.036 0.000 0.815 421 A HN 0.840 nan 8.150 nan 0.000 0.449 422 E N -0.796 119.446 120.200 0.071 0.000 2.160 422 E HA -0.211 4.140 4.350 0.001 0.000 0.195 422 E C 1.373 178.050 176.600 0.128 0.000 0.991 422 E CA 1.605 58.054 56.400 0.081 0.000 0.810 422 E CB -0.217 29.511 29.700 0.046 0.000 0.742 422 E HN 0.647 nan 8.360 nan 0.000 0.466 423 c N -0.278 118.396 118.600 0.123 0.000 2.799 423 c HA 0.503 5.074 4.570 0.001 0.000 0.267 423 c C 0.977 175.239 174.090 0.287 0.000 1.257 423 c CA 0.092 56.513 56.329 0.154 0.000 1.702 423 c CB 0.041 42.612 42.510 0.102 0.000 1.934 423 c HN 0.394 nan 8.230 nan 0.000 0.594 424 A N 1.091 124.032 122.820 0.201 0.000 3.409 424 A HA 0.549 4.869 4.320 0.001 0.000 0.282 424 A C -2.916 174.659 177.584 -0.015 0.000 1.064 424 A CA -0.617 51.477 52.037 0.095 0.000 0.889 424 A CB -0.026 19.065 19.000 0.151 0.000 1.251 424 A HN 0.198 nan 8.150 nan 0.000 0.538 425 P HA 0.133 nan 4.420 nan 0.000 0.270 425 P C -0.098 177.115 177.300 -0.146 0.000 1.223 425 P CA -0.156 62.903 63.100 -0.069 0.000 0.785 425 P CB 0.605 32.253 31.700 -0.086 0.000 0.923 426 N N 1.472 120.101 118.700 -0.118 0.000 2.354 426 N HA 0.001 4.741 4.740 0.001 0.000 0.246 426 N C 1.331 176.725 175.510 -0.194 0.000 1.285 426 N CA -0.219 52.748 53.050 -0.140 0.000 0.925 426 N CB 0.048 38.477 38.487 -0.096 0.000 1.174 426 N HN 0.401 nan 8.380 nan 0.000 0.478 427 E N 0.769 120.833 120.200 -0.226 0.000 2.118 427 E HA -0.190 4.160 4.350 0.001 0.000 0.195 427 E C 1.006 177.449 176.600 -0.261 0.000 0.992 427 E CA 1.250 57.452 56.400 -0.329 0.000 0.804 427 E CB -0.324 29.173 29.700 -0.338 0.000 0.741 427 E HN 0.658 nan 8.360 nan 0.000 0.458 428 D N 0.341 120.643 120.400 -0.163 0.000 2.269 428 D HA -0.166 4.474 4.640 0.001 0.000 0.208 428 D C 0.962 177.201 176.300 -0.101 0.000 0.963 428 D CA 0.525 54.457 54.000 -0.114 0.000 0.864 428 D CB -0.285 40.468 40.800 -0.078 0.000 0.936 428 D HN 0.276 nan 8.370 nan 0.000 0.505 429 Q N 0.056 119.789 119.800 -0.112 0.000 2.228 429 Q HA 0.317 4.658 4.340 0.001 0.000 0.211 429 Q C 0.739 176.666 176.000 -0.122 0.000 0.890 429 Q CA 0.247 55.996 55.803 -0.091 0.000 0.953 429 Q CB 0.741 29.439 28.738 -0.066 0.000 1.053 429 Q HN 0.488 nan 8.270 nan 0.000 0.471 430 G N -0.459 108.247 108.800 -0.157 0.000 2.179 430 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 430 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 430 G C 0.518 175.271 174.900 -0.245 0.000 0.990 430 G CA -0.320 44.676 45.100 -0.172 0.000 0.646 430 G HN 0.823 nan 8.290 nan 0.000 0.517 431 G N -0.235 108.379 108.800 -0.310 0.000 2.693 431 G HA2 0.116 4.076 3.960 0.001 0.000 0.226 431 G HA3 0.116 4.076 3.960 0.001 0.000 0.226 431 G C -0.071 174.604 174.900 -0.374 0.000 1.354 431 G CA 0.185 45.078 45.100 -0.345 0.000 0.873 431 G HN 0.907 nan 8.290 nan 0.000 0.562 432 K N -0.527 119.668 120.400 -0.342 0.000 2.168 432 K HA 0.505 4.826 4.320 0.001 0.000 0.258 432 K C -0.016 176.396 176.600 -0.313 0.000 1.010 432 K CA -0.176 55.901 56.287 -0.350 0.000 0.929 432 K CB 0.392 32.619 32.500 -0.456 0.000 0.998 432 K HN 0.438 nan 8.250 nan 0.000 0.479 433 Y N -0.574 119.720 120.300 -0.010 0.000 2.392 433 Y HA 0.021 4.571 4.550 0.000 0.000 0.323 433 Y C 1.808 177.736 175.900 0.047 0.000 1.291 433 Y CA -0.211 57.897 58.100 0.014 0.000 1.345 433 Y CB 0.545 39.030 38.460 0.042 0.000 1.320 433 Y HN 0.300 nan 8.280 nan 0.000 0.518 434 V N 1.362 121.361 119.914 0.140 0.000 2.453 434 V HA -0.270 3.851 4.120 0.001 0.000 0.252 434 V C 1.534 177.764 176.094 0.226 0.000 1.068 434 V CA 1.872 64.201 62.300 0.050 0.000 1.070 434 V CB -0.336 31.342 31.823 -0.242 0.000 0.664 434 V HN 0.706 nan 8.190 nan 0.000 0.461 435 M N -1.073 118.657 119.600 0.216 0.000 2.628 435 M HA 0.137 4.617 4.480 0.001 0.000 0.232 435 M C 0.413 176.911 176.300 0.330 0.000 1.128 435 M CA -0.473 54.942 55.300 0.192 0.000 1.040 435 M CB -1.392 31.283 32.600 0.124 0.000 1.608 435 M HN 0.393 nan 8.290 nan 0.000 0.507 436 Y N 3.524 123.943 120.300 0.198 0.000 2.597 436 Y HA 0.075 4.626 4.550 0.002 0.000 0.336 436 Y C -1.303 174.602 175.900 0.007 0.000 1.216 436 Y CA -1.253 56.912 58.100 0.108 0.000 1.463 436 Y CB 0.563 39.070 38.460 0.078 0.000 1.303 436 Y HN 0.074 nan 8.280 nan 0.000 0.576 437 P HA -0.006 nan 4.420 nan 0.000 0.241 437 P C -0.475 176.601 177.300 -0.374 0.000 1.191 437 P CA 1.068 63.743 63.100 -0.708 0.000 0.771 437 P CB 0.337 31.588 31.700 -0.748 0.000 0.929 438 I N 0.102 120.541 120.570 -0.217 0.000 2.377 438 I HA 0.399 4.569 4.170 0.001 0.000 0.293 438 I C 0.914 177.072 176.117 0.069 0.000 0.987 438 I CA -1.698 59.593 61.300 -0.016 0.000 1.185 438 I CB 1.047 39.114 38.000 0.111 0.000 1.341 438 I HN -0.137 nan 8.210 nan 0.000 0.455 443 D N -0.266 119.967 120.400 -0.279 0.000 2.323 443 D HA -0.037 4.604 4.640 0.001 0.000 0.209 443 D C 0.184 176.304 176.300 -0.301 0.000 0.973 443 D CA 0.341 54.160 54.000 -0.302 0.000 0.874 443 D CB -0.194 40.407 40.800 -0.331 0.000 0.930 443 D HN 0.363 nan 8.370 nan 0.000 0.521 444 H N 1.069 120.098 119.070 -0.069 0.000 2.562 444 H HA 0.136 4.692 4.556 0.000 0.000 0.352 444 H C 1.070 176.334 175.328 -0.107 0.000 1.125 444 H CA -0.198 55.794 56.048 -0.093 0.000 1.379 444 H CB 1.639 31.330 29.762 -0.118 0.000 1.464 444 H HN 0.123 nan 8.280 nan 0.000 0.563 445 E N 1.866 122.081 120.200 0.026 0.000 2.086 445 E HA -0.243 4.108 4.350 0.001 0.000 0.200 445 E C 0.916 177.465 176.600 -0.084 0.000 1.012 445 E CA 1.537 57.915 56.400 -0.035 0.000 0.812 445 E CB 0.231 29.908 29.700 -0.039 0.000 0.743 445 E HN 0.484 nan 8.360 nan 0.000 0.453 446 N N 0.358 118.950 118.700 -0.180 0.000 2.409 446 N HA -0.073 4.667 4.740 0.001 0.000 0.179 446 N C 1.122 176.486 175.510 -0.242 0.000 1.032 446 N CA 0.840 53.670 53.050 -0.366 0.000 0.898 446 N CB -0.425 37.502 38.487 -0.933 0.000 0.971 446 N HN 0.311 nan 8.380 nan 0.000 0.441 447 N N 0.990 119.605 118.700 -0.142 0.000 2.133 447 N HA -0.181 4.559 4.740 0.001 0.000 0.193 447 N C 0.706 176.178 175.510 -0.063 0.000 1.012 447 N CA 1.181 54.185 53.050 -0.076 0.000 0.871 447 N CB -0.064 38.396 38.487 -0.044 0.000 1.011 447 N HN 0.289 nan 8.380 nan 0.000 0.435 448 K N -0.640 119.719 120.400 -0.069 0.000 2.387 448 K HA 0.199 4.519 4.320 0.001 0.000 0.198 448 K C -0.192 176.328 176.600 -0.134 0.000 1.022 448 K CA 0.174 56.407 56.287 -0.089 0.000 1.128 448 K CB 0.494 32.959 32.500 -0.059 0.000 0.853 448 K HN 0.084 nan 8.250 nan 0.000 0.523 449 M N -0.054 119.504 119.600 -0.069 0.000 2.724 449 M HA 0.381 4.862 4.480 0.001 0.000 0.310 449 M C -0.496 175.799 176.300 -0.008 0.000 1.217 449 M CA -1.059 54.230 55.300 -0.020 0.000 0.894 449 M CB 0.878 33.575 32.600 0.162 0.000 1.719 449 M HN -0.174 nan 8.290 nan 0.000 0.479 450 F N 0.286 120.251 119.950 0.025 0.000 2.385 450 F HA 0.360 4.887 4.527 0.000 0.000 0.336 450 F C 1.229 176.823 175.800 -0.344 0.000 1.100 450 F CA -0.153 57.816 58.000 -0.050 0.000 1.116 450 F CB 1.114 40.086 39.000 -0.047 0.000 1.166 450 F HN 0.605 nan 8.300 nan 0.000 0.511 451 S N 1.756 117.251 115.700 -0.341 0.000 2.641 451 S HA 0.098 4.569 4.470 0.001 0.000 0.261 451 S C 0.862 175.266 174.600 -0.328 0.000 1.257 451 S CA -0.667 56.997 58.200 -0.894 0.000 0.983 451 S CB 0.788 63.680 63.200 -0.513 0.000 0.990 451 S HN 0.636 nan 8.310 nan 0.000 0.572 452 Q N -0.330 119.299 119.800 -0.286 0.000 2.224 452 Q HA -0.031 4.309 4.340 0.001 0.000 0.203 452 Q C 2.420 178.398 176.000 -0.037 0.000 0.970 452 Q CA 1.039 56.773 55.803 -0.115 0.000 0.865 452 Q CB -1.083 27.604 28.738 -0.085 0.000 0.922 452 Q HN 0.815 nan 8.270 nan 0.000 0.445 453 c N 0.079 118.661 118.600 -0.031 0.000 2.436 453 c HA -0.085 4.486 4.570 0.001 0.000 0.277 453 c C 2.973 177.091 174.090 0.047 0.000 1.241 453 c CA 0.974 57.318 56.329 0.023 0.000 1.721 453 c CB -0.930 41.609 42.510 0.047 0.000 2.043 453 c HN 0.474 nan 8.230 nan 0.000 0.472 454 S N 0.499 116.238 115.700 0.066 0.000 2.356 454 S HA -0.188 4.283 4.470 0.001 0.000 0.223 454 S C 1.838 176.486 174.600 0.080 0.000 1.032 454 S CA 1.456 59.713 58.200 0.096 0.000 1.005 454 S CB -0.270 63.079 63.200 0.248 0.000 0.867 454 S HN 0.630 nan 8.310 nan 0.000 0.449 455 K N 1.040 121.518 120.400 0.129 0.000 2.032 455 K HA -0.138 4.182 4.320 0.001 0.000 0.209 455 K C 2.480 179.209 176.600 0.214 0.000 1.048 455 K CA 1.189 57.629 56.287 0.255 0.000 0.927 455 K CB -0.195 32.387 32.500 0.137 0.000 0.712 455 K HN 0.258 nan 8.250 nan 0.000 0.441 456 Q N 0.832 120.705 119.800 0.122 0.000 2.084 456 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 456 Q C 2.030 178.087 176.000 0.096 0.000 0.978 456 Q CA 1.872 57.749 55.803 0.123 0.000 0.844 456 Q CB 0.033 28.814 28.738 0.072 0.000 0.898 456 Q HN 0.232 nan 8.270 nan 0.000 0.426 457 S N 0.696 116.427 115.700 0.051 0.000 2.355 457 S HA -0.085 4.385 4.470 0.001 0.000 0.222 457 S C 2.050 176.631 174.600 -0.031 0.000 1.031 457 S CA 1.113 59.317 58.200 0.007 0.000 0.993 457 S CB -0.225 62.979 63.200 0.007 0.000 0.859 457 S HN 0.351 nan 8.310 nan 0.000 0.453 458 I N 0.277 120.817 120.570 -0.051 0.000 2.179 458 I HA -0.204 3.966 4.170 0.001 0.000 0.242 458 I C 2.317 178.339 176.117 -0.157 0.000 1.088 458 I CA 1.368 62.561 61.300 -0.178 0.000 1.357 458 I CB -0.402 37.321 38.000 -0.462 0.000 1.051 458 I HN 0.253 nan 8.210 nan 0.000 0.409 459 Y N 2.445 122.651 120.300 -0.156 0.000 2.193 459 Y HA -0.382 4.169 4.550 0.000 0.000 0.285 459 Y C 2.614 178.387 175.900 -0.213 0.000 1.166 459 Y CA 2.249 60.255 58.100 -0.157 0.000 1.181 459 Y CB -0.872 37.563 38.460 -0.041 0.000 0.976 459 Y HN 0.124 nan 8.280 nan 0.000 0.520 460 K N -0.482 119.751 120.400 -0.278 0.000 2.211 460 K HA -0.140 4.180 4.320 0.001 0.000 0.204 460 K C 1.839 178.230 176.600 -0.347 0.000 1.047 460 K CA 2.204 58.282 56.287 -0.349 0.000 0.935 460 K CB -1.566 30.827 32.500 -0.177 0.000 0.728 460 K HN 0.676 nan 8.250 nan 0.000 0.452 461 T N -4.199 110.177 114.554 -0.298 0.000 2.986 461 T HA 0.240 4.590 4.350 0.001 0.000 0.264 461 T C 1.822 176.338 174.700 -0.307 0.000 0.964 461 T CA 0.417 62.360 62.100 -0.262 0.000 0.895 461 T CB -0.202 68.553 68.868 -0.189 0.000 1.163 461 T HN 0.268 nan 8.240 nan 0.000 0.517 462 I N 1.875 122.246 120.570 -0.332 0.000 2.113 462 I HA -0.238 3.933 4.170 0.001 0.000 0.242 462 I C 2.587 178.458 176.117 -0.410 0.000 1.064 462 I CA 2.136 63.208 61.300 -0.380 0.000 1.320 462 I CB -0.029 37.757 38.000 -0.357 0.000 1.028 462 I HN 0.375 nan 8.210 nan 0.000 0.406 463 E N 0.049 120.087 120.200 -0.269 0.000 2.110 463 E HA -0.237 4.114 4.350 0.001 0.000 0.193 463 E C 2.193 178.688 176.600 -0.176 0.000 0.988 463 E CA 1.653 57.992 56.400 -0.102 0.000 0.804 463 E CB -0.019 29.699 29.700 0.031 0.000 0.745 463 E HN 0.685 nan 8.360 nan 0.000 0.458 464 S N 0.440 116.009 115.700 -0.219 0.000 2.368 464 S HA -0.107 4.363 4.470 0.001 0.000 0.224 464 S C 1.843 176.299 174.600 -0.240 0.000 1.029 464 S CA 0.654 58.741 58.200 -0.188 0.000 0.988 464 S CB -0.172 62.925 63.200 -0.171 0.000 0.838 464 S HN 0.083 nan 8.310 nan 0.000 0.462 465 K N 2.116 122.314 120.400 -0.336 0.000 2.097 465 K HA 0.199 4.520 4.320 0.001 0.000 0.205 465 K C 2.491 178.702 176.600 -0.647 0.000 1.050 465 K CA 1.237 57.277 56.287 -0.412 0.000 0.938 465 K CB -1.136 31.109 32.500 -0.426 0.000 0.718 465 K HN 0.496 nan 8.250 nan 0.000 0.442 466 A N 1.684 123.971 122.820 -0.888 0.000 1.883 466 A HA -0.197 4.123 4.320 0.001 0.000 0.217 466 A C 2.157 179.581 177.584 -0.266 0.000 1.186 466 A CA 1.363 52.832 52.037 -0.947 0.000 0.624 466 A CB -0.337 18.401 19.000 -0.437 0.000 0.822 466 A HN 0.228 nan 8.150 nan 0.000 0.444 467 Q N -0.620 119.082 119.800 -0.164 0.000 2.167 467 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 467 Q C 1.959 177.927 176.000 -0.053 0.000 0.970 467 Q CA 1.647 57.416 55.803 -0.057 0.000 0.855 467 Q CB -0.303 28.410 28.738 -0.040 0.000 0.911 467 Q HN 0.930 nan 8.270 nan 0.000 0.438 468 E N -0.327 119.815 120.200 -0.097 0.000 2.047 468 E HA -0.145 4.205 4.350 0.001 0.000 0.191 468 E C 1.524 178.118 176.600 -0.009 0.000 0.987 468 E CA 1.693 58.057 56.400 -0.059 0.000 0.799 468 E CB 0.192 29.845 29.700 -0.080 0.000 0.752 468 E HN 0.440 nan 8.360 nan 0.000 0.449 469 c N -0.970 117.650 118.600 0.034 0.000 4.015 469 c HA 0.485 5.055 4.570 0.001 0.000 0.323 469 c C 0.114 174.384 174.090 0.300 0.000 1.724 469 c CA -1.051 55.355 56.329 0.128 0.000 1.828 469 c CB -0.942 41.626 42.510 0.096 0.000 3.083 469 c HN 0.057 nan 8.230 nan 0.000 0.640 470 F N 3.102 123.055 119.950 0.004 0.000 2.444 470 F HA 0.576 5.103 4.527 0.000 0.000 0.331 470 F C 0.816 176.636 175.800 0.034 0.000 1.167 470 F CA 0.185 58.207 58.000 0.036 0.000 1.262 470 F CB 0.392 39.452 39.000 0.100 0.000 1.196 470 F HN 0.358 nan 8.300 nan 0.000 0.583 471 Q N -0.439 119.475 119.800 0.191 0.000 2.668 471 Q HA 0.565 4.906 4.340 0.001 0.000 0.298 471 Q C -0.524 175.520 176.000 0.072 0.000 1.071 471 Q CA -1.055 54.809 55.803 0.101 0.000 0.789 471 Q CB 1.116 29.884 28.738 0.050 0.000 1.497 471 Q HN 0.636 nan 8.270 nan 0.000 0.460 472 E N 0.956 121.182 120.200 0.042 0.000 2.373 472 E HA 0.129 4.479 4.350 0.001 0.000 0.267 472 E C -0.415 176.190 176.600 0.008 0.000 1.032 472 E CA -0.227 56.186 56.400 0.022 0.000 0.889 472 E CB 0.456 30.165 29.700 0.015 0.000 0.984 472 E HN 0.451 nan 8.360 nan 0.000 0.425 473 R N 1.952 122.450 120.500 -0.003 0.000 2.570 473 R HA 0.211 4.552 4.340 0.001 0.000 0.277 473 R C -0.145 176.152 176.300 -0.005 0.000 1.039 473 R CA 0.224 56.319 56.100 -0.009 0.000 1.065 473 R CB 0.339 30.630 30.300 -0.015 0.000 0.964 473 R HN 0.573 nan 8.270 nan 0.000 0.428 474 S N 0.000 115.697 115.700 -0.005 0.000 2.498 474 S HA 0.000 4.470 4.470 0.001 0.000 0.327 474 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 474 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517