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 1cy9_1_B DATA FIRST_RESID 216 DATA SEQUENCE PEEFWEVDAS TTTPSGEALA LQVTHQNDKP FRPVNKEQTQ AAVSLLEKAR DATA SEQUENCE YSVLEREDKP TTSKPGAPFI TSTLQQAAST RLGFGVKKTM MMAQRLYEAG DATA SEQUENCE YITYMRTDST NLSQDAVNMV RGYISDNFGK KYLPESPNQY ASXXXXXXXH DATA SEQUENCE EAIRPSDVNV MAESLKDMEA DAQKLYQLIW RQFVACQMTP AKYDSTTLTV DATA SEQUENCE GAGDFRLKAR GRILRFDGWT KVMPXXXXXX XDRILPAVNK GDALTLVELT DATA SEQUENCE PAQHFTK 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 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P C 0.000 177.432 177.300 0.219 0.000 1.155 216 P CA 0.000 63.196 63.100 0.160 0.000 0.800 216 P CB 0.000 31.804 31.700 0.173 0.000 0.726 217 E N 1.068 121.398 120.200 0.217 0.000 2.156 217 E HA 0.275 4.636 4.350 0.017 0.000 0.279 217 E C -0.564 176.184 176.600 0.246 0.000 0.965 217 E CA -0.738 55.779 56.400 0.195 0.000 0.789 217 E CB 2.072 31.833 29.700 0.102 0.000 1.098 217 E HN 0.385 nan 8.360 nan 0.000 0.397 218 E N 4.081 124.365 120.200 0.139 0.000 2.259 218 E HA 0.253 4.613 4.350 0.017 0.000 0.281 218 E C -1.279 175.362 176.600 0.068 0.000 1.037 218 E CA -0.454 55.831 56.400 -0.192 0.000 0.854 218 E CB 0.405 29.982 29.700 -0.205 0.000 1.051 218 E HN 0.351 nan 8.360 nan 0.000 0.409 219 F N 2.330 122.127 119.950 -0.254 0.000 2.601 219 F HA 0.645 5.181 4.527 0.016 0.000 0.309 219 F C -1.848 173.915 175.800 -0.061 0.000 1.089 219 F CA -1.370 56.600 58.000 -0.049 0.000 0.940 219 F CB 0.555 39.509 39.000 -0.077 0.000 1.273 219 F HN 0.251 nan 8.300 nan 0.000 0.450 220 W N 1.299 122.499 121.300 -0.167 0.000 2.647 220 W HA 0.748 5.420 4.660 0.019 0.000 0.353 220 W C -0.738 175.721 176.519 -0.099 0.000 1.080 220 W CA -0.550 56.693 57.345 -0.170 0.000 1.208 220 W CB 1.500 30.889 29.460 -0.119 0.000 1.396 220 W HN 0.567 nan 8.180 nan 0.000 0.573 221 E N 0.252 120.587 120.200 0.224 0.000 2.369 221 E HA 0.693 5.053 4.350 0.017 0.000 0.270 221 E C -1.621 175.165 176.600 0.310 0.000 0.909 221 E CA -1.170 55.359 56.400 0.215 0.000 0.775 221 E CB 2.802 32.542 29.700 0.067 0.000 1.270 221 E HN 0.066 nan 8.360 nan 0.000 0.445 222 V N 1.339 121.455 119.914 0.337 0.000 2.623 222 V HA 0.263 4.393 4.120 0.017 0.000 0.304 222 V C -0.880 175.299 176.094 0.141 0.000 1.054 222 V CA -0.821 61.627 62.300 0.247 0.000 0.882 222 V CB 1.991 33.970 31.823 0.259 0.000 1.002 222 V HN 0.639 nan 8.190 nan 0.000 0.424 223 D N 2.874 123.331 120.400 0.096 0.000 2.185 223 D HA 0.758 5.409 4.640 0.017 0.000 0.247 223 D C -0.624 175.690 176.300 0.023 0.000 1.027 223 D CA -0.220 53.815 54.000 0.059 0.000 0.861 223 D CB 2.482 43.315 40.800 0.055 0.000 1.202 223 D HN 0.738 nan 8.370 nan 0.000 0.453 224 A N 2.009 124.833 122.820 0.006 0.000 2.335 224 A HA 0.525 4.855 4.320 0.017 0.000 0.304 224 A C -0.561 176.987 177.584 -0.060 0.000 1.118 224 A CA -0.614 51.401 52.037 -0.037 0.000 0.757 224 A CB 1.139 20.123 19.000 -0.026 0.000 1.188 224 A HN 0.362 nan 8.150 nan 0.000 0.460 225 S N 1.508 117.159 115.700 -0.083 0.000 2.457 225 S HA 0.716 5.196 4.470 0.017 0.000 0.289 225 S C 0.446 174.964 174.600 -0.136 0.000 1.163 225 S CA -0.027 58.126 58.200 -0.080 0.000 1.078 225 S CB 1.013 64.178 63.200 -0.058 0.000 0.987 225 S HN 1.086 nan 8.310 nan 0.000 0.482 226 T N 0.084 114.564 114.554 -0.122 0.000 2.838 226 T HA 0.732 5.092 4.350 0.017 0.000 0.292 226 T C -0.583 174.063 174.700 -0.089 0.000 1.113 226 T CA -0.729 61.279 62.100 -0.154 0.000 1.008 226 T CB 1.713 70.466 68.868 -0.191 0.000 1.259 226 T HN 0.335 nan 8.240 nan 0.000 0.520 227 T N 1.757 116.261 114.554 -0.082 0.000 2.876 227 T HA 0.680 5.041 4.350 0.017 0.000 0.289 227 T C 0.231 174.912 174.700 -0.032 0.000 1.014 227 T CA -0.574 61.498 62.100 -0.048 0.000 0.986 227 T CB 1.601 70.443 68.868 -0.043 0.000 1.021 227 T HN 1.091 nan 8.240 nan 0.000 0.458 228 T N 0.968 115.512 114.554 -0.018 0.000 2.824 228 T HA 0.355 4.715 4.350 0.017 0.000 0.277 228 T C -1.788 172.910 174.700 -0.004 0.000 0.975 228 T CA -1.678 60.418 62.100 -0.006 0.000 0.966 228 T CB 0.543 69.411 68.868 -0.001 0.000 1.054 228 T HN 0.146 nan 8.240 nan 0.000 0.533 229 P HA -0.098 nan 4.420 nan 0.000 0.218 229 P C 1.743 179.043 177.300 0.000 0.000 1.148 229 P CA 1.386 64.487 63.100 0.002 0.000 0.822 229 P CB -0.132 31.572 31.700 0.006 0.000 0.784 230 S N -2.220 113.481 115.700 0.000 0.000 2.522 230 S HA 0.163 4.643 4.470 0.017 0.000 0.227 230 S C 1.666 176.264 174.600 -0.003 0.000 0.986 230 S CA 0.703 58.903 58.200 -0.000 0.000 0.929 230 S CB -1.123 62.078 63.200 0.001 0.000 0.769 230 S HN 0.291 nan 8.310 nan 0.000 0.529 231 G N 0.449 109.246 108.800 -0.006 0.000 2.159 231 G HA2 -0.201 3.769 3.960 0.017 0.000 0.227 231 G HA3 -0.201 3.769 3.960 0.017 0.000 0.227 231 G C -0.333 174.561 174.900 -0.010 0.000 0.986 231 G CA -0.086 45.009 45.100 -0.009 0.000 0.651 231 G HN 0.587 nan 8.290 nan 0.000 0.523 232 E N 0.494 120.689 120.200 -0.008 0.000 2.301 232 E HA 0.591 4.952 4.350 0.017 0.000 0.275 232 E C 0.761 177.353 176.600 -0.013 0.000 1.030 232 E CA -0.004 56.391 56.400 -0.008 0.000 0.852 232 E CB 1.277 30.975 29.700 -0.003 0.000 1.060 232 E HN 0.610 nan 8.360 nan 0.000 0.401 233 A N 2.807 125.619 122.820 -0.013 0.000 2.425 233 A HA 0.329 4.659 4.320 0.017 0.000 0.249 233 A C -0.717 176.858 177.584 -0.014 0.000 1.084 233 A CA -0.165 51.861 52.037 -0.018 0.000 0.781 233 A CB 0.182 19.172 19.000 -0.017 0.000 1.019 233 A HN 0.377 nan 8.150 nan 0.000 0.490 234 L N 2.354 123.565 121.223 -0.020 0.000 2.482 234 L HA 0.675 5.025 4.340 0.017 0.000 0.269 234 L C -0.032 176.828 176.870 -0.016 0.000 0.967 234 L CA -0.104 54.729 54.840 -0.012 0.000 0.851 234 L CB 1.352 43.406 42.059 -0.007 0.000 1.242 234 L HN 0.868 nan 8.230 nan 0.000 0.404 235 A N 6.101 128.918 122.820 -0.005 0.000 2.328 235 A HA 0.792 5.122 4.320 0.017 0.000 0.284 235 A C -0.899 176.692 177.584 0.012 0.000 1.160 235 A CA -0.334 51.702 52.037 -0.001 0.000 0.818 235 A CB 0.289 19.292 19.000 0.005 0.000 1.087 235 A HN 0.751 nan 8.150 nan 0.000 0.504 236 L N 1.064 122.297 121.223 0.016 0.000 2.333 236 L HA 0.642 4.992 4.340 0.017 0.000 0.263 236 L C -0.255 176.644 176.870 0.048 0.000 1.014 236 L CA -0.844 54.019 54.840 0.039 0.000 0.820 236 L CB 2.196 44.288 42.059 0.054 0.000 1.352 236 L HN 0.825 nan 8.230 nan 0.000 0.421 237 Q N 0.780 120.618 119.800 0.064 0.000 2.340 237 Q HA 0.490 4.840 4.340 0.017 0.000 0.268 237 Q C -1.466 174.589 176.000 0.091 0.000 1.031 237 Q CA -0.570 55.280 55.803 0.079 0.000 0.804 237 Q CB 2.249 31.035 28.738 0.080 0.000 1.286 237 Q HN 0.396 nan 8.270 nan 0.000 0.448 238 V N 4.169 124.137 119.914 0.090 0.000 2.470 238 V HA 0.173 4.303 4.120 0.017 0.000 0.276 238 V C 1.028 177.224 176.094 0.171 0.000 1.040 238 V CA 0.873 63.204 62.300 0.052 0.000 1.008 238 V CB 0.626 32.336 31.823 -0.189 0.000 0.990 238 V HN 1.112 nan 8.190 nan 0.000 0.477 239 T N 0.857 115.514 114.554 0.172 0.000 2.999 239 T HA 0.232 4.593 4.350 0.017 0.000 0.247 239 T C 0.446 175.115 174.700 -0.050 0.000 1.012 239 T CA 0.162 62.337 62.100 0.126 0.000 1.048 239 T CB 0.186 69.173 68.868 0.199 0.000 1.020 239 T HN 0.636 nan 8.240 nan 0.000 0.478 240 H N 0.247 119.408 119.070 0.152 0.000 2.928 240 H HA 0.765 5.332 4.556 0.017 0.000 0.371 240 H C -1.098 174.261 175.328 0.053 0.000 1.186 240 H CA -0.791 55.330 56.048 0.121 0.000 1.134 240 H CB 1.851 31.643 29.762 0.050 0.000 1.824 240 H HN 0.271 nan 8.280 nan 0.000 0.554 241 Q N 1.396 121.256 119.800 0.100 0.000 2.275 241 Q HA 0.279 4.629 4.340 0.017 0.000 0.258 241 Q C -1.081 174.820 176.000 -0.165 0.000 0.960 241 Q CA -0.577 55.075 55.803 -0.253 0.000 0.801 241 Q CB 0.723 29.318 28.738 -0.238 0.000 1.302 241 Q HN 0.934 nan 8.270 nan 0.000 0.433 242 N N 4.196 122.758 118.700 -0.230 0.000 2.735 242 N HA -0.217 4.533 4.740 0.017 0.000 0.248 242 N C -0.942 174.538 175.510 -0.049 0.000 1.083 242 N CA 0.695 53.665 53.050 -0.134 0.000 0.703 242 N CB -0.550 37.862 38.487 -0.124 0.000 1.005 242 N HN 0.922 nan 8.380 nan 0.000 0.550 243 D N -2.494 117.895 120.400 -0.018 0.000 2.946 243 D HA -0.169 4.481 4.640 0.017 0.000 0.202 243 D C -0.236 176.140 176.300 0.128 0.000 1.068 243 D CA 1.477 55.490 54.000 0.022 0.000 1.011 243 D CB -0.542 40.249 40.800 -0.014 0.000 1.105 243 D HN 0.574 nan 8.370 nan 0.000 0.425 244 K N 0.519 120.996 120.400 0.128 0.000 2.207 244 K HA 0.479 4.809 4.320 0.017 0.000 0.255 244 K C -2.701 173.968 176.600 0.115 0.000 0.941 244 K CA -1.774 54.590 56.287 0.128 0.000 0.825 244 K CB 1.728 34.261 32.500 0.054 0.000 1.119 244 K HN -0.225 nan 8.250 nan 0.000 0.430 245 P HA -0.132 nan 4.420 nan 0.000 0.261 245 P C -0.932 176.375 177.300 0.012 0.000 1.173 245 P CA 0.252 63.250 63.100 -0.171 0.000 0.760 245 P CB 0.178 31.797 31.700 -0.135 0.000 0.783 246 F N 5.254 125.137 119.950 -0.112 0.000 2.445 246 F HA 0.345 4.882 4.527 0.016 0.000 0.359 246 F C 0.884 176.704 175.800 0.033 0.000 1.101 246 F CA -0.115 57.894 58.000 0.015 0.000 1.177 246 F CB 0.320 39.380 39.000 0.100 0.000 1.110 246 F HN 0.204 nan 8.300 nan 0.000 0.522 247 R N 6.546 126.769 120.500 -0.461 0.000 2.857 247 R HA 0.274 4.624 4.340 0.017 0.000 0.216 247 R C -2.850 173.273 176.300 -0.295 0.000 1.555 247 R CA -1.279 54.627 56.100 -0.324 0.000 1.408 247 R CB 0.309 30.538 30.300 -0.120 0.000 1.553 247 R HN 0.407 nan 8.270 nan 0.000 0.708 248 P HA -0.065 nan 4.420 nan 0.000 0.267 248 P C 0.475 177.765 177.300 -0.016 0.000 1.201 248 P CA -0.101 62.838 63.100 -0.268 0.000 0.775 248 P CB 0.915 32.397 31.700 -0.363 0.000 0.854 249 V N -2.057 117.852 119.914 -0.008 0.000 3.477 249 V HA 0.320 4.450 4.120 0.017 0.000 0.297 249 V C 0.104 176.289 176.094 0.153 0.000 1.433 249 V CA 0.032 62.409 62.300 0.129 0.000 1.052 249 V CB -0.805 31.059 31.823 0.069 0.000 0.895 249 V HN 0.683 nan 8.190 nan 0.000 0.438 250 N N -0.417 118.209 118.700 -0.124 0.000 3.020 250 N HA 0.204 4.954 4.740 0.017 0.000 0.248 250 N C 0.495 175.456 175.510 -0.916 0.000 1.480 250 N CA -0.225 52.707 53.050 -0.196 0.000 0.874 250 N CB 2.075 40.519 38.487 -0.073 0.000 1.433 250 N HN -0.049 nan 8.380 nan 0.000 0.530 251 K N -0.085 119.897 120.400 -0.697 0.000 2.057 251 K HA -0.101 4.229 4.320 0.017 0.000 0.207 251 K C 0.978 177.268 176.600 -0.516 0.000 1.049 251 K CA 1.445 57.204 56.287 -0.879 0.000 0.931 251 K CB 0.062 32.391 32.500 -0.286 0.000 0.714 251 K HN 0.425 nan 8.250 nan 0.000 0.440 252 E N 0.991 121.015 120.200 -0.294 0.000 2.051 252 E HA -0.218 4.142 4.350 0.017 0.000 0.192 252 E C 2.129 178.622 176.600 -0.177 0.000 0.991 252 E CA 1.343 57.636 56.400 -0.178 0.000 0.799 252 E CB -0.261 29.377 29.700 -0.103 0.000 0.748 252 E HN 0.473 nan 8.360 nan 0.000 0.449 253 Q N 0.090 119.764 119.800 -0.210 0.000 2.084 253 Q HA -0.109 4.241 4.340 0.017 0.000 0.202 253 Q C 2.220 178.142 176.000 -0.130 0.000 0.978 253 Q CA 1.957 57.673 55.803 -0.145 0.000 0.844 253 Q CB -0.149 28.493 28.738 -0.160 0.000 0.898 253 Q HN 0.251 nan 8.270 nan 0.000 0.426 254 T N 0.479 114.846 114.554 -0.310 0.000 2.708 254 T HA -0.209 4.151 4.350 0.017 0.000 0.266 254 T C 1.722 176.370 174.700 -0.087 0.000 1.037 254 T CA 1.478 63.456 62.100 -0.203 0.000 1.146 254 T CB -0.255 68.313 68.868 -0.500 0.000 0.865 254 T HN 0.174 nan 8.240 nan 0.000 0.435 255 Q N 1.416 121.119 119.800 -0.162 0.000 2.181 255 Q HA 0.026 4.376 4.340 0.017 0.000 0.205 255 Q C 2.234 178.219 176.000 -0.025 0.000 0.980 255 Q CA 1.764 57.517 55.803 -0.082 0.000 0.862 255 Q CB -0.743 27.938 28.738 -0.096 0.000 0.905 255 Q HN 0.527 nan 8.270 nan 0.000 0.429 256 A N 0.042 122.855 122.820 -0.011 0.000 1.898 256 A HA -0.006 4.325 4.320 0.017 0.000 0.216 256 A C 2.270 179.912 177.584 0.096 0.000 1.181 256 A CA 1.824 53.883 52.037 0.036 0.000 0.620 256 A CB -1.100 17.922 19.000 0.037 0.000 0.819 256 A HN 0.503 nan 8.150 nan 0.000 0.442 257 A N -0.554 122.358 122.820 0.153 0.000 1.898 257 A HA 0.042 4.372 4.320 0.017 0.000 0.216 257 A C 2.216 179.775 177.584 -0.042 0.000 1.181 257 A CA 1.656 53.827 52.037 0.223 0.000 0.620 257 A CB -0.943 18.317 19.000 0.433 0.000 0.819 257 A HN 0.374 nan 8.150 nan 0.000 0.442 258 V N 0.096 119.993 119.914 -0.028 0.000 2.287 258 V HA -0.260 3.870 4.120 0.017 0.000 0.248 258 V C 2.785 178.844 176.094 -0.058 0.000 1.053 258 V CA 2.412 64.669 62.300 -0.072 0.000 1.027 258 V CB -0.960 30.850 31.823 -0.022 0.000 0.646 258 V HN 0.558 nan 8.190 nan 0.000 0.447 259 S N -0.058 115.632 115.700 -0.016 0.000 2.383 259 S HA -0.146 4.334 4.470 0.017 0.000 0.229 259 S C 1.870 176.474 174.600 0.006 0.000 1.030 259 S CA 1.596 59.795 58.200 -0.000 0.000 1.002 259 S CB -0.362 62.845 63.200 0.013 0.000 0.829 259 S HN 0.473 nan 8.310 nan 0.000 0.467 260 L N 0.658 121.895 121.223 0.023 0.000 2.044 260 L HA -0.034 4.316 4.340 0.017 0.000 0.205 260 L C 2.212 179.068 176.870 -0.024 0.000 1.075 260 L CA 0.994 55.875 54.840 0.068 0.000 0.747 260 L CB -0.541 41.674 42.059 0.259 0.000 0.903 260 L HN 0.270 nan 8.230 nan 0.000 0.435 261 L N -0.133 120.958 121.223 -0.221 0.000 2.191 261 L HA -0.212 4.138 4.340 0.017 0.000 0.212 261 L C 2.555 179.422 176.870 -0.004 0.000 1.103 261 L CA 1.088 55.766 54.840 -0.271 0.000 0.769 261 L CB -0.393 41.386 42.059 -0.467 0.000 0.908 261 L HN 0.352 nan 8.230 nan 0.000 0.438 262 E N 0.193 120.388 120.200 -0.008 0.000 2.268 262 E HA -0.183 4.177 4.350 0.017 0.000 0.195 262 E C 1.414 178.050 176.600 0.060 0.000 0.995 262 E CA 0.816 57.237 56.400 0.035 0.000 0.836 262 E CB 0.336 30.040 29.700 0.007 0.000 0.763 262 E HN 0.231 nan 8.360 nan 0.000 0.491 263 K N -0.042 120.385 120.400 0.045 0.000 2.358 263 K HA 0.273 4.603 4.320 0.017 0.000 0.197 263 K C 0.164 176.791 176.600 0.046 0.000 1.025 263 K CA 0.244 56.559 56.287 0.045 0.000 1.104 263 K CB 0.998 33.516 32.500 0.030 0.000 0.855 263 K HN 0.090 nan 8.250 nan 0.000 0.531 264 A N 1.450 124.290 122.820 0.034 0.000 2.287 264 A HA 0.408 4.738 4.320 0.017 0.000 0.273 264 A C -0.127 177.461 177.584 0.007 0.000 1.091 264 A CA -0.366 51.642 52.037 -0.049 0.000 0.817 264 A CB 0.552 19.415 19.000 -0.227 0.000 1.069 264 A HN 0.168 nan 8.150 nan 0.000 0.492 265 R N 0.063 120.535 120.500 -0.048 0.000 2.346 265 R HA 0.460 4.810 4.340 0.017 0.000 0.311 265 R C -1.770 174.510 176.300 -0.034 0.000 0.983 265 R CA -0.242 55.887 56.100 0.049 0.000 0.880 265 R CB 0.578 30.892 30.300 0.023 0.000 1.100 265 R HN 0.693 nan 8.270 nan 0.000 0.453 266 Y N 1.484 121.783 120.300 -0.002 0.000 2.341 266 Y HA 0.308 4.868 4.550 0.017 0.000 0.337 266 Y C 0.115 176.015 175.900 0.001 0.000 1.014 266 Y CA -0.338 57.761 58.100 -0.001 0.000 1.111 266 Y CB 2.099 40.552 38.460 -0.010 0.000 1.194 266 Y HN 0.576 nan 8.280 nan 0.000 0.462 267 S N 0.586 116.351 115.700 0.108 0.000 2.536 267 S HA 0.610 5.090 4.470 0.017 0.000 0.271 267 S C -1.412 173.220 174.600 0.053 0.000 1.134 267 S CA -1.035 57.206 58.200 0.070 0.000 0.897 267 S CB 1.058 64.280 63.200 0.036 0.000 1.094 267 S HN 0.292 nan 8.310 nan 0.000 0.473 268 V N 4.121 124.062 119.914 0.046 0.000 2.421 268 V HA 0.131 4.261 4.120 0.017 0.000 0.271 268 V C 1.134 177.241 176.094 0.021 0.000 1.031 268 V CA -0.002 62.319 62.300 0.036 0.000 1.032 268 V CB -0.155 31.686 31.823 0.031 0.000 1.009 268 V HN 0.922 nan 8.190 nan 0.000 0.477 269 L N 2.762 123.994 121.223 0.016 0.000 2.249 269 L HA 0.299 4.649 4.340 0.017 0.000 0.207 269 L C 1.056 177.928 176.870 0.003 0.000 1.090 269 L CA 0.931 55.773 54.840 0.004 0.000 0.802 269 L CB 0.205 42.261 42.059 -0.005 0.000 0.947 269 L HN 0.675 nan 8.230 nan 0.000 0.453 270 E N -0.120 120.084 120.200 0.008 0.000 2.380 270 E HA 0.246 4.606 4.350 0.017 0.000 0.281 270 E C -1.498 175.109 176.600 0.012 0.000 0.999 270 E CA -0.567 55.837 56.400 0.006 0.000 0.800 270 E CB 2.523 32.223 29.700 0.000 0.000 1.228 270 E HN -0.053 nan 8.360 nan 0.000 0.436 271 R N 2.796 123.303 120.500 0.011 0.000 2.451 271 R HA 0.329 4.679 4.340 0.017 0.000 0.307 271 R C -1.340 174.967 176.300 0.013 0.000 0.965 271 R CA -0.523 55.585 56.100 0.014 0.000 0.865 271 R CB 1.273 31.582 30.300 0.015 0.000 1.174 271 R HN 0.362 nan 8.270 nan 0.000 0.455 272 E N 3.068 123.276 120.200 0.014 0.000 2.129 272 E HA 0.252 4.612 4.350 0.017 0.000 0.268 272 E C -1.516 175.094 176.600 0.017 0.000 0.900 272 E CA -0.530 55.878 56.400 0.014 0.000 0.755 272 E CB 1.288 30.996 29.700 0.013 0.000 1.117 272 E HN 0.454 nan 8.360 nan 0.000 0.410 273 D N 4.708 125.118 120.400 0.018 0.000 2.391 273 D HA 0.374 5.024 4.640 0.017 0.000 0.245 273 D C -0.600 175.714 176.300 0.024 0.000 1.069 273 D CA -0.408 53.605 54.000 0.022 0.000 0.831 273 D CB 1.423 42.236 40.800 0.021 0.000 1.204 273 D HN 0.518 nan 8.370 nan 0.000 0.503 274 K N 0.212 120.630 120.400 0.030 0.000 2.568 274 K HA 0.515 4.845 4.320 0.017 0.000 0.273 274 K C -3.338 173.290 176.600 0.047 0.000 0.951 274 K CA -1.576 54.731 56.287 0.033 0.000 0.854 274 K CB 2.745 35.261 32.500 0.028 0.000 1.424 274 K HN -0.016 nan 8.250 nan 0.000 0.427 275 P HA 0.093 nan 4.420 nan 0.000 0.278 275 P C -0.752 176.598 177.300 0.083 0.000 1.238 275 P CA -0.035 63.108 63.100 0.071 0.000 0.794 275 P CB 1.224 32.957 31.700 0.055 0.000 0.955 276 T N -2.008 112.623 114.554 0.127 0.000 2.883 276 T HA 0.702 5.062 4.350 0.017 0.000 0.296 276 T C -0.377 174.443 174.700 0.200 0.000 1.117 276 T CA -0.702 61.475 62.100 0.128 0.000 1.006 276 T CB 1.423 70.343 68.868 0.087 0.000 1.191 276 T HN 0.562 nan 8.240 nan 0.000 0.508 277 T N -1.879 112.780 114.554 0.175 0.000 2.893 277 T HA 0.735 5.095 4.350 0.017 0.000 0.291 277 T C -0.648 174.195 174.700 0.238 0.000 1.028 277 T CA -0.789 61.441 62.100 0.216 0.000 0.995 277 T CB 1.743 70.699 68.868 0.148 0.000 1.051 277 T HN 0.895 nan 8.240 nan 0.000 0.470 278 S N 1.382 117.286 115.700 0.339 0.000 2.659 278 S HA 0.520 5.000 4.470 0.017 0.000 0.312 278 S C -0.850 174.033 174.600 0.471 0.000 1.114 278 S CA -0.855 57.581 58.200 0.393 0.000 1.063 278 S CB 0.353 63.873 63.200 0.532 0.000 0.996 278 S HN 0.748 nan 8.310 nan 0.000 0.478 279 K N 4.604 125.136 120.400 0.221 0.000 2.098 279 K HA 0.553 4.883 4.320 0.017 0.000 0.258 279 K C -2.322 174.028 176.600 -0.417 0.000 0.973 279 K CA -2.097 54.201 56.287 0.019 0.000 0.898 279 K CB 0.762 33.258 32.500 -0.005 0.000 1.057 279 K HN 0.468 nan 8.250 nan 0.000 0.447 280 P HA 0.060 nan 4.420 nan 0.000 0.274 280 P C -0.277 176.644 177.300 -0.633 0.000 1.246 280 P CA -0.417 61.858 63.100 -1.375 0.000 0.795 280 P CB 0.717 31.796 31.700 -1.035 0.000 1.006 281 G N -0.180 108.209 108.800 -0.686 0.000 2.528 281 G HA2 0.492 4.462 3.960 0.017 0.000 0.289 281 G HA3 0.492 4.462 3.960 0.017 0.000 0.289 281 G C -0.227 174.222 174.900 -0.752 0.000 1.192 281 G CA -0.398 44.408 45.100 -0.488 0.000 0.921 281 G HN 0.672 nan 8.290 nan 0.000 0.512 282 A N 1.230 123.527 122.820 -0.872 0.000 2.406 282 A HA 0.577 4.907 4.320 0.017 0.000 0.243 282 A C -1.562 175.554 177.584 -0.780 0.000 1.082 282 A CA -0.810 50.432 52.037 -1.324 0.000 0.786 282 A CB -0.014 18.564 19.000 -0.704 0.000 1.029 282 A HN 0.570 nan 8.150 nan 0.000 0.495 283 P HA 0.170 nan 4.420 nan 0.000 0.272 283 P C -0.623 176.519 177.300 -0.264 0.000 1.230 283 P CA -0.068 62.806 63.100 -0.377 0.000 0.788 283 P CB 0.230 31.861 31.700 -0.115 0.000 0.949 284 F N 0.907 120.800 119.950 -0.094 0.000 2.553 284 F HA 0.142 4.675 4.527 0.011 0.000 0.356 284 F C 1.312 177.070 175.800 -0.070 0.000 1.142 284 F CA 0.174 58.126 58.000 -0.081 0.000 1.322 284 F CB -0.342 38.623 39.000 -0.059 0.000 1.126 284 F HN 0.180 nan 8.300 nan 0.000 0.599 285 I N -2.121 118.556 120.570 0.178 0.000 3.170 285 I HA 0.474 4.655 4.170 0.017 0.000 0.312 285 I C 0.842 176.964 176.117 0.007 0.000 1.085 285 I CA -0.832 60.501 61.300 0.054 0.000 0.999 285 I CB 1.435 39.447 38.000 0.020 0.000 1.233 285 I HN 0.421 nan 8.210 nan 0.000 0.467 286 T N 1.156 115.681 114.554 -0.050 0.000 2.665 286 T HA -0.208 4.153 4.350 0.017 0.000 0.268 286 T C 1.924 176.576 174.700 -0.080 0.000 1.035 286 T CA 2.561 64.607 62.100 -0.089 0.000 1.151 286 T CB -0.491 68.311 68.868 -0.108 0.000 0.862 286 T HN 0.868 nan 8.240 nan 0.000 0.438 287 S N 1.777 117.447 115.700 -0.050 0.000 2.368 287 S HA -0.159 4.321 4.470 0.017 0.000 0.225 287 S C 2.303 176.883 174.600 -0.035 0.000 1.030 287 S CA 1.748 59.925 58.200 -0.040 0.000 0.999 287 S CB -1.172 62.014 63.200 -0.024 0.000 0.844 287 S HN 0.722 nan 8.310 nan 0.000 0.459 288 T N 0.115 114.672 114.554 0.004 0.000 2.951 288 T HA 0.129 4.489 4.350 0.017 0.000 0.268 288 T C 1.701 176.344 174.700 -0.096 0.000 1.073 288 T CA 0.855 62.992 62.100 0.061 0.000 1.134 288 T CB -0.572 68.419 68.868 0.205 0.000 0.884 288 T HN 0.276 nan 8.240 nan 0.000 0.479 289 L N 1.125 122.158 121.223 -0.317 0.000 2.056 289 L HA 0.073 4.423 4.340 0.017 0.000 0.207 289 L C 2.666 179.286 176.870 -0.417 0.000 1.078 289 L CA 1.636 55.992 54.840 -0.806 0.000 0.749 289 L CB -0.874 40.835 42.059 -0.583 0.000 0.901 289 L HN 0.229 nan 8.230 nan 0.000 0.433 290 Q N -0.842 118.829 119.800 -0.214 0.000 2.096 290 Q HA -0.265 4.085 4.340 0.017 0.000 0.204 290 Q C 2.214 178.160 176.000 -0.091 0.000 0.982 290 Q CA 2.211 57.943 55.803 -0.117 0.000 0.850 290 Q CB -0.231 28.463 28.738 -0.074 0.000 0.901 290 Q HN 0.674 nan 8.270 nan 0.000 0.422 291 Q N -0.096 119.655 119.800 -0.081 0.000 2.084 291 Q HA -0.132 4.218 4.340 0.017 0.000 0.202 291 Q C 2.131 178.104 176.000 -0.044 0.000 0.978 291 Q CA 1.299 57.078 55.803 -0.041 0.000 0.844 291 Q CB -0.197 28.535 28.738 -0.010 0.000 0.898 291 Q HN 0.365 nan 8.270 nan 0.000 0.426 292 A N 1.150 123.926 122.820 -0.072 0.000 1.930 292 A HA -0.043 4.287 4.320 0.017 0.000 0.217 292 A C 2.302 179.828 177.584 -0.096 0.000 1.175 292 A CA 1.422 53.438 52.037 -0.036 0.000 0.627 292 A CB -0.670 18.362 19.000 0.053 0.000 0.815 292 A HN 0.379 nan 8.150 nan 0.000 0.443 293 A N -0.869 121.859 122.820 -0.154 0.000 1.969 293 A HA -0.059 4.271 4.320 0.017 0.000 0.218 293 A C 2.427 179.924 177.584 -0.146 0.000 1.169 293 A CA 2.057 54.008 52.037 -0.142 0.000 0.635 293 A CB -0.722 18.275 19.000 -0.006 0.000 0.810 293 A HN 0.531 nan 8.150 nan 0.000 0.445 294 S N -1.105 114.553 115.700 -0.069 0.000 2.345 294 S HA -0.112 4.369 4.470 0.017 0.000 0.219 294 S C 2.114 176.676 174.600 -0.062 0.000 1.031 294 S CA 2.041 60.216 58.200 -0.041 0.000 0.984 294 S CB -0.557 62.636 63.200 -0.011 0.000 0.874 294 S HN 0.579 nan 8.310 nan 0.000 0.451 295 T N 2.205 116.730 114.554 -0.048 0.000 2.708 295 T HA -0.013 4.348 4.350 0.017 0.000 0.266 295 T C 1.941 176.610 174.700 -0.052 0.000 1.037 295 T CA 1.298 63.378 62.100 -0.033 0.000 1.146 295 T CB -0.187 68.678 68.868 -0.006 0.000 0.865 295 T HN 0.427 nan 8.240 nan 0.000 0.435 296 R N 0.143 120.599 120.500 -0.073 0.000 2.140 296 R HA 0.293 4.644 4.340 0.017 0.000 0.213 296 R C 1.887 178.084 176.300 -0.172 0.000 1.059 296 R CA 0.623 56.674 56.100 -0.083 0.000 1.000 296 R CB 0.009 30.288 30.300 -0.036 0.000 0.910 296 R HN 0.322 nan 8.270 nan 0.000 0.455 297 L N -1.081 119.949 121.223 -0.322 0.000 2.701 297 L HA 0.354 4.704 4.340 0.017 0.000 0.238 297 L C 0.858 177.385 176.870 -0.571 0.000 1.106 297 L CA 0.198 54.682 54.840 -0.594 0.000 0.898 297 L CB 0.786 42.147 42.059 -1.164 0.000 1.188 297 L HN 0.393 nan 8.230 nan 0.000 0.508 298 G N 0.569 109.186 108.800 -0.305 0.000 2.147 298 G HA2 -0.281 3.689 3.960 0.017 0.000 0.244 298 G HA3 -0.281 3.689 3.960 0.017 0.000 0.244 298 G C -0.061 174.881 174.900 0.070 0.000 1.005 298 G CA -0.240 44.800 45.100 -0.100 0.000 0.713 298 G HN 0.103 nan 8.290 nan 0.000 0.515 299 F N 1.175 121.118 119.950 -0.012 0.000 2.384 299 F HA 0.641 5.177 4.527 0.016 0.000 0.338 299 F C 1.263 177.050 175.800 -0.023 0.000 1.103 299 F CA -1.130 56.860 58.000 -0.017 0.000 1.157 299 F CB 0.819 39.804 39.000 -0.023 0.000 1.167 299 F HN 0.190 nan 8.300 nan 0.000 0.529 300 G N 1.352 110.259 108.800 0.178 0.000 2.572 300 G HA2 0.363 4.333 3.960 0.017 0.000 0.261 300 G HA3 0.363 4.333 3.960 0.017 0.000 0.261 300 G C 0.816 175.751 174.900 0.059 0.000 1.197 300 G CA -0.650 44.498 45.100 0.081 0.000 0.870 300 G HN 0.511 nan 8.290 nan 0.000 0.548 301 V N 0.943 120.872 119.914 0.026 0.000 2.287 301 V HA -0.208 3.922 4.120 0.017 0.000 0.248 301 V C 2.901 178.989 176.094 -0.009 0.000 1.053 301 V CA 2.501 64.803 62.300 0.004 0.000 1.027 301 V CB -0.533 31.286 31.823 -0.008 0.000 0.646 301 V HN 0.695 nan 8.190 nan 0.000 0.447 302 K N 0.841 121.234 120.400 -0.011 0.000 2.032 302 K HA -0.208 4.122 4.320 0.017 0.000 0.209 302 K C 2.031 178.609 176.600 -0.037 0.000 1.048 302 K CA 1.690 57.964 56.287 -0.022 0.000 0.927 302 K CB -0.598 31.891 32.500 -0.018 0.000 0.712 302 K HN 0.433 nan 8.250 nan 0.000 0.441 303 K N 0.432 120.804 120.400 -0.047 0.000 2.026 303 K HA -0.125 4.205 4.320 0.017 0.000 0.208 303 K C 1.904 178.428 176.600 -0.128 0.000 1.048 303 K CA 1.836 58.059 56.287 -0.106 0.000 0.929 303 K CB -0.265 32.148 32.500 -0.146 0.000 0.713 303 K HN 0.139 nan 8.250 nan 0.000 0.439 304 T N 1.370 115.887 114.554 -0.061 0.000 2.684 304 T HA -0.135 4.225 4.350 0.017 0.000 0.267 304 T C 1.745 176.422 174.700 -0.038 0.000 1.036 304 T CA 1.465 63.553 62.100 -0.021 0.000 1.148 304 T CB -0.064 68.834 68.868 0.050 0.000 0.863 304 T HN 0.189 nan 8.240 nan 0.000 0.436 305 M N 0.253 119.829 119.600 -0.042 0.000 2.296 305 M HA 0.158 4.648 4.480 0.017 0.000 0.265 305 M C 2.216 178.496 176.300 -0.032 0.000 1.064 305 M CA 1.100 56.373 55.300 -0.045 0.000 1.109 305 M CB -1.121 31.450 32.600 -0.049 0.000 1.396 305 M HN 0.290 nan 8.290 nan 0.000 0.430 306 M N -0.620 118.957 119.600 -0.038 0.000 2.132 306 M HA -0.166 4.324 4.480 0.017 0.000 0.263 306 M C 2.105 178.393 176.300 -0.020 0.000 1.065 306 M CA 1.434 56.718 55.300 -0.028 0.000 1.122 306 M CB 0.024 32.598 32.600 -0.043 0.000 1.365 306 M HN 0.155 nan 8.290 nan 0.000 0.411 307 M N -0.735 118.837 119.600 -0.046 0.000 2.132 307 M HA -0.109 4.382 4.480 0.017 0.000 0.263 307 M C 2.283 178.605 176.300 0.037 0.000 1.065 307 M CA 1.549 56.834 55.300 -0.026 0.000 1.122 307 M CB -0.488 32.061 32.600 -0.085 0.000 1.365 307 M HN 0.425 nan 8.290 nan 0.000 0.411 308 A N -0.165 122.672 122.820 0.029 0.000 1.933 308 A HA -0.242 4.088 4.320 0.017 0.000 0.218 308 A C 2.002 179.646 177.584 0.100 0.000 1.175 308 A CA 1.800 53.872 52.037 0.060 0.000 0.628 308 A CB -0.824 18.175 19.000 -0.002 0.000 0.814 308 A HN 0.580 nan 8.150 nan 0.000 0.444 309 Q N -0.543 119.301 119.800 0.074 0.000 2.084 309 Q HA -0.190 4.161 4.340 0.017 0.000 0.202 309 Q C 2.274 178.373 176.000 0.165 0.000 0.978 309 Q CA 1.587 57.471 55.803 0.136 0.000 0.844 309 Q CB -0.079 28.713 28.738 0.090 0.000 0.898 309 Q HN 0.681 nan 8.270 nan 0.000 0.426 310 R N -0.222 120.342 120.500 0.106 0.000 2.092 310 R HA -0.070 4.280 4.340 0.017 0.000 0.231 310 R C 2.366 178.742 176.300 0.128 0.000 1.119 310 R CA 1.084 57.238 56.100 0.089 0.000 0.970 310 R CB -0.158 30.177 30.300 0.059 0.000 0.864 310 R HN 0.297 nan 8.270 nan 0.000 0.440 311 L N -0.662 120.673 121.223 0.187 0.000 2.093 311 L HA -0.195 4.156 4.340 0.017 0.000 0.208 311 L C 2.356 179.381 176.870 0.258 0.000 1.085 311 L CA 1.070 56.082 54.840 0.288 0.000 0.755 311 L CB -0.443 41.809 42.059 0.321 0.000 0.904 311 L HN 0.204 nan 8.230 nan 0.000 0.435 312 Y N 1.173 121.541 120.300 0.113 0.000 2.163 312 Y HA -0.216 4.343 4.550 0.015 0.000 0.288 312 Y C 2.384 178.309 175.900 0.041 0.000 1.136 312 Y CA 1.500 59.655 58.100 0.090 0.000 1.147 312 Y CB -0.240 38.283 38.460 0.104 0.000 0.987 312 Y HN 0.166 nan 8.280 nan 0.000 0.509 313 E N -0.150 119.967 120.200 -0.138 0.000 2.204 313 E HA -0.139 4.222 4.350 0.017 0.000 0.195 313 E C 1.998 178.444 176.600 -0.257 0.000 0.990 313 E CA 0.823 57.065 56.400 -0.263 0.000 0.821 313 E CB -0.217 29.438 29.700 -0.075 0.000 0.750 313 E HN 0.548 nan 8.360 nan 0.000 0.477 314 A N 0.070 122.758 122.820 -0.220 0.000 2.218 314 A HA 0.265 4.595 4.320 0.017 0.000 0.209 314 A C 1.698 178.938 177.584 -0.575 0.000 1.168 314 A CA 0.734 52.553 52.037 -0.363 0.000 0.804 314 A CB -0.118 18.682 19.000 -0.334 0.000 0.834 314 A HN 0.308 nan 8.150 nan 0.000 0.482 315 G N -2.241 106.322 108.800 -0.395 0.000 2.136 315 G HA2 -0.324 3.646 3.960 0.017 0.000 0.242 315 G HA3 -0.324 3.646 3.960 0.017 0.000 0.242 315 G C 0.459 175.258 174.900 -0.168 0.000 0.989 315 G CA 0.650 45.575 45.100 -0.290 0.000 0.682 315 G HN 0.453 nan 8.290 nan 0.000 0.522 316 Y N 0.017 120.359 120.300 0.071 0.000 2.448 316 Y HA 0.401 4.966 4.550 0.025 0.000 0.289 316 Y C 1.943 178.014 175.900 0.284 0.000 1.114 316 Y CA 0.702 58.885 58.100 0.138 0.000 1.235 316 Y CB 0.121 38.609 38.460 0.048 0.000 1.045 316 Y HN 0.670 nan 8.280 nan 0.000 0.554 317 I N -3.364 117.444 120.570 0.397 0.000 3.145 317 I HA 0.605 4.785 4.170 0.017 0.000 0.313 317 I C 0.105 176.404 176.117 0.304 0.000 1.122 317 I CA -1.297 60.188 61.300 0.308 0.000 0.987 317 I CB 1.915 40.082 38.000 0.278 0.000 1.236 317 I HN -0.129 nan 8.210 nan 0.000 0.453 318 T N -0.541 114.126 114.554 0.189 0.000 2.754 318 T HA 0.237 4.597 4.350 0.017 0.000 0.286 318 T C -0.130 174.630 174.700 0.099 0.000 0.997 318 T CA -0.118 62.099 62.100 0.194 0.000 0.982 318 T CB 0.427 69.342 68.868 0.078 0.000 1.027 318 T HN 0.527 nan 8.240 nan 0.000 0.529 319 Y N 2.921 123.076 120.300 -0.242 0.000 2.895 319 Y HA 0.050 4.611 4.550 0.019 0.000 0.334 319 Y C 1.636 177.318 175.900 -0.364 0.000 1.261 319 Y CA -0.952 56.715 58.100 -0.722 0.000 1.560 319 Y CB 0.375 38.552 38.460 -0.472 0.000 1.253 319 Y HN 0.647 nan 8.280 nan 0.000 0.582 320 M N 4.364 123.455 119.600 -0.848 0.000 2.561 320 M HA 0.227 4.717 4.480 0.017 0.000 0.238 320 M C -0.566 175.386 176.300 -0.580 0.000 1.131 320 M CA 1.005 55.981 55.300 -0.541 0.000 1.046 320 M CB -0.267 32.140 32.600 -0.322 0.000 1.532 320 M HN 0.386 nan 8.290 nan 0.000 0.497 321 R N 1.686 121.613 120.500 -0.955 0.000 2.272 321 R HA 0.586 4.937 4.340 0.017 0.000 0.323 321 R C -0.773 175.381 176.300 -0.242 0.000 1.002 321 R CA 0.118 55.908 56.100 -0.518 0.000 0.900 321 R CB 0.917 30.943 30.300 -0.457 0.000 1.151 321 R HN 0.295 nan 8.270 nan 0.000 0.507 322 T N -0.276 114.194 114.554 -0.140 0.000 2.885 322 T HA 0.271 4.632 4.350 0.017 0.000 0.322 322 T C -0.851 173.809 174.700 -0.067 0.000 1.387 322 T CA -0.469 61.598 62.100 -0.055 0.000 1.041 322 T CB 1.438 70.310 68.868 0.007 0.000 1.287 322 T HN 0.378 nan 8.240 nan 0.000 0.491 323 D N 1.565 121.913 120.400 -0.087 0.000 2.513 323 D HA 0.225 4.875 4.640 0.017 0.000 0.222 323 D C -0.142 176.132 176.300 -0.043 0.000 1.210 323 D CA 0.028 53.987 54.000 -0.069 0.000 0.825 323 D CB 1.112 41.857 40.800 -0.092 0.000 1.037 323 D HN 0.364 nan 8.370 nan 0.000 0.506 324 S N 0.180 115.870 115.700 -0.018 0.000 2.454 324 S HA 0.269 4.750 4.470 0.017 0.000 0.306 324 S C 1.131 175.756 174.600 0.041 0.000 1.100 324 S CA -0.459 57.755 58.200 0.024 0.000 1.087 324 S CB 1.280 64.521 63.200 0.068 0.000 1.019 324 S HN 0.104 nan 8.310 nan 0.000 0.480 325 T N 1.430 116.010 114.554 0.044 0.000 3.144 325 T HA 0.216 4.577 4.350 0.017 0.000 0.249 325 T C 0.380 175.126 174.700 0.076 0.000 1.089 325 T CA -0.390 61.735 62.100 0.042 0.000 0.989 325 T CB -0.552 68.337 68.868 0.036 0.000 0.992 325 T HN 0.470 nan 8.240 nan 0.000 0.540 326 N N 1.869 120.619 118.700 0.083 0.000 2.441 326 N HA 0.355 5.105 4.740 0.017 0.000 0.251 326 N C -0.641 174.926 175.510 0.096 0.000 1.242 326 N CA -0.041 53.064 53.050 0.091 0.000 0.898 326 N CB 0.544 39.083 38.487 0.085 0.000 1.100 326 N HN 0.407 nan 8.380 nan 0.000 0.443 327 L N 0.586 121.873 121.223 0.106 0.000 2.386 327 L HA 0.367 4.717 4.340 0.017 0.000 0.271 327 L C 0.559 177.488 176.870 0.099 0.000 0.993 327 L CA -0.918 53.995 54.840 0.122 0.000 0.819 327 L CB 1.808 43.974 42.059 0.179 0.000 1.294 327 L HN 0.559 nan 8.230 nan 0.000 0.414 328 S N 0.802 116.555 115.700 0.089 0.000 2.589 328 S HA 0.028 4.509 4.470 0.017 0.000 0.265 328 S C 0.701 175.348 174.600 0.079 0.000 1.342 328 S CA -0.226 58.016 58.200 0.071 0.000 1.005 328 S CB 1.420 64.656 63.200 0.059 0.000 0.909 328 S HN 0.728 nan 8.310 nan 0.000 0.555 329 Q N 0.604 120.441 119.800 0.062 0.000 2.124 329 Q HA -0.154 4.197 4.340 0.017 0.000 0.202 329 Q C 1.198 177.240 176.000 0.069 0.000 0.977 329 Q CA 2.201 58.039 55.803 0.059 0.000 0.850 329 Q CB -0.355 28.410 28.738 0.045 0.000 0.901 329 Q HN 0.825 nan 8.270 nan 0.000 0.429 330 D N -0.315 120.126 120.400 0.069 0.000 2.144 330 D HA -0.114 4.536 4.640 0.017 0.000 0.200 330 D C 1.632 177.996 176.300 0.106 0.000 0.978 330 D CA 1.383 55.428 54.000 0.076 0.000 0.833 330 D CB -0.280 40.559 40.800 0.064 0.000 0.961 330 D HN 0.429 nan 8.370 nan 0.000 0.470 331 A N 0.570 123.464 122.820 0.124 0.000 1.930 331 A HA -0.107 4.223 4.320 0.017 0.000 0.217 331 A C 2.522 180.260 177.584 0.256 0.000 1.175 331 A CA 1.011 53.172 52.037 0.206 0.000 0.627 331 A CB -0.623 18.491 19.000 0.190 0.000 0.815 331 A HN 0.135 nan 8.150 nan 0.000 0.443 332 V N 1.060 121.074 119.914 0.165 0.000 2.307 332 V HA -0.253 3.877 4.120 0.017 0.000 0.245 332 V C 2.295 178.439 176.094 0.082 0.000 1.045 332 V CA 2.088 64.450 62.300 0.103 0.000 1.024 332 V CB -0.984 30.884 31.823 0.075 0.000 0.651 332 V HN 0.547 nan 8.190 nan 0.000 0.449 333 N N 0.046 118.798 118.700 0.086 0.000 2.069 333 N HA -0.219 4.531 4.740 0.017 0.000 0.191 333 N C 1.806 177.373 175.510 0.095 0.000 1.031 333 N CA 2.116 55.212 53.050 0.077 0.000 0.852 333 N CB -0.504 38.025 38.487 0.070 0.000 1.018 333 N HN 0.555 nan 8.380 nan 0.000 0.423 334 M N 0.403 120.077 119.600 0.125 0.000 2.080 334 M HA -0.115 4.375 4.480 0.017 0.000 0.260 334 M C 2.017 178.416 176.300 0.165 0.000 1.068 334 M CA 1.550 56.943 55.300 0.155 0.000 1.109 334 M CB -0.188 32.521 32.600 0.182 0.000 1.342 334 M HN -0.023 nan 8.290 nan 0.000 0.405 335 V N 0.564 120.555 119.914 0.127 0.000 2.548 335 V HA -0.187 3.943 4.120 0.017 0.000 0.249 335 V C 2.267 178.388 176.094 0.045 0.000 1.055 335 V CA 1.737 64.039 62.300 0.003 0.000 1.065 335 V CB -0.556 31.015 31.823 -0.421 0.000 0.681 335 V HN 0.542 nan 8.190 nan 0.000 0.462 336 R N -0.107 120.418 120.500 0.043 0.000 2.115 336 R HA -0.052 4.298 4.340 0.017 0.000 0.230 336 R C 2.325 178.676 176.300 0.085 0.000 1.111 336 R CA 1.296 57.433 56.100 0.061 0.000 0.976 336 R CB -0.770 29.558 30.300 0.046 0.000 0.870 336 R HN 0.610 nan 8.270 nan 0.000 0.445 337 G N -0.037 108.819 108.800 0.092 0.000 2.402 337 G HA2 -0.317 3.653 3.960 0.017 0.000 0.216 337 G HA3 -0.317 3.653 3.960 0.017 0.000 0.216 337 G C 1.222 176.166 174.900 0.073 0.000 1.162 337 G CA 0.451 45.598 45.100 0.078 0.000 0.777 337 G HN 0.329 nan 8.290 nan 0.000 0.539 338 Y N 1.143 121.451 120.300 0.013 0.000 2.181 338 Y HA -0.051 4.509 4.550 0.017 0.000 0.288 338 Y C 2.582 178.431 175.900 -0.084 0.000 1.146 338 Y CA 1.377 59.468 58.100 -0.015 0.000 1.164 338 Y CB -0.106 38.370 38.460 0.028 0.000 0.982 338 Y HN 0.173 nan 8.280 nan 0.000 0.515 339 I N -0.961 119.702 120.570 0.154 0.000 2.226 339 I HA -0.337 3.844 4.170 0.017 0.000 0.245 339 I C 2.448 178.591 176.117 0.045 0.000 1.100 339 I CA 1.579 62.993 61.300 0.191 0.000 1.374 339 I CB -0.534 37.648 38.000 0.304 0.000 1.057 339 I HN 0.111 nan 8.210 nan 0.000 0.413 340 S N 0.314 116.035 115.700 0.035 0.000 2.382 340 S HA -0.190 4.291 4.470 0.017 0.000 0.228 340 S C 1.572 176.134 174.600 -0.063 0.000 1.027 340 S CA 1.446 59.660 58.200 0.022 0.000 0.991 340 S CB -0.265 62.952 63.200 0.027 0.000 0.823 340 S HN 0.430 nan 8.310 nan 0.000 0.469 341 D N 1.061 121.366 120.400 -0.158 0.000 2.162 341 D HA 0.057 4.707 4.640 0.017 0.000 0.203 341 D C 1.574 177.668 176.300 -0.342 0.000 0.967 341 D CA 0.792 54.660 54.000 -0.219 0.000 0.840 341 D CB -0.222 40.438 40.800 -0.235 0.000 0.972 341 D HN 0.326 nan 8.370 nan 0.000 0.482 342 N N -0.995 117.339 118.700 -0.610 0.000 2.294 342 N HA 0.047 4.797 4.740 0.017 0.000 0.186 342 N C 0.587 175.605 175.510 -0.821 0.000 1.107 342 N CA 0.239 52.784 53.050 -0.841 0.000 0.884 342 N CB 0.631 38.271 38.487 -1.411 0.000 1.030 342 N HN 0.139 nan 8.380 nan 0.000 0.482 343 F N 0.125 119.982 119.950 -0.155 0.000 2.640 343 F HA 0.399 4.935 4.527 0.014 0.000 0.285 343 F C 1.294 177.058 175.800 -0.061 0.000 1.031 343 F CA 0.111 57.957 58.000 -0.257 0.000 1.240 343 F CB 0.213 38.955 39.000 -0.430 0.000 1.011 343 F HN -0.104 nan 8.300 nan 0.000 0.656 344 G N 0.725 109.672 108.800 0.246 0.000 2.484 344 G HA2 -0.064 3.906 3.960 0.017 0.000 0.685 344 G HA3 -0.064 3.906 3.960 0.017 0.000 0.685 344 G C 0.212 175.318 174.900 0.343 0.000 1.294 344 G CA -0.762 44.521 45.100 0.305 0.000 0.879 344 G HN -0.163 nan 8.290 nan 0.000 0.646 345 K N 0.378 120.899 120.400 0.202 0.000 2.152 345 K HA -0.107 4.223 4.320 0.017 0.000 0.206 345 K C 2.453 179.123 176.600 0.117 0.000 1.048 345 K CA 1.938 58.307 56.287 0.137 0.000 0.933 345 K CB -0.243 32.298 32.500 0.069 0.000 0.721 345 K HN 0.780 nan 8.250 nan 0.000 0.447 346 K N -0.658 119.795 120.400 0.088 0.000 2.504 346 K HA -0.060 4.270 4.320 0.017 0.000 0.195 346 K C 1.064 177.633 176.600 -0.052 0.000 1.036 346 K CA 0.870 57.097 56.287 -0.100 0.000 0.984 346 K CB -0.134 32.156 32.500 -0.349 0.000 0.788 346 K HN 0.137 nan 8.250 nan 0.000 0.488 347 Y N 0.904 121.361 120.300 0.261 0.000 2.457 347 Y HA 0.203 4.764 4.550 0.018 0.000 0.263 347 Y C 0.400 176.410 175.900 0.182 0.000 1.164 347 Y CA -0.618 57.643 58.100 0.268 0.000 1.274 347 Y CB 0.574 39.179 38.460 0.242 0.000 1.097 347 Y HN -0.004 nan 8.280 nan 0.000 0.523 348 L N 2.247 123.616 121.223 0.243 0.000 2.280 348 L HA 0.547 4.898 4.340 0.017 0.000 0.287 348 L C -2.767 174.158 176.870 0.093 0.000 1.023 348 L CA -2.375 52.560 54.840 0.160 0.000 0.819 348 L CB 0.802 42.944 42.059 0.139 0.000 1.212 348 L HN -0.224 nan 8.230 nan 0.000 0.420 349 P HA 0.168 nan 4.420 nan 0.000 0.272 349 P C 0.047 177.361 177.300 0.023 0.000 1.223 349 P CA -0.237 62.885 63.100 0.037 0.000 0.784 349 P CB 0.598 32.312 31.700 0.024 0.000 0.923 350 E N -0.401 119.804 120.200 0.008 0.000 2.085 350 E HA -0.068 4.292 4.350 0.017 0.000 0.194 350 E C 0.070 176.672 176.600 0.003 0.000 0.994 350 E CA 1.080 57.482 56.400 0.004 0.000 0.801 350 E CB -0.095 29.602 29.700 -0.005 0.000 0.743 350 E HN 0.333 nan 8.360 nan 0.000 0.453 351 S N 0.469 116.166 115.700 -0.004 0.000 2.568 351 S HA 0.383 4.863 4.470 0.017 0.000 0.293 351 S C -2.560 172.032 174.600 -0.014 0.000 1.089 351 S CA -1.431 56.764 58.200 -0.009 0.000 0.945 351 S CB 1.833 65.022 63.200 -0.018 0.000 1.077 351 S HN -0.125 nan 8.310 nan 0.000 0.485 352 P HA 0.139 nan 4.420 nan 0.000 0.266 352 P C -0.745 176.525 177.300 -0.050 0.000 1.195 352 P CA -0.235 62.856 63.100 -0.015 0.000 0.768 352 P CB 0.287 31.987 31.700 0.001 0.000 0.838 353 N N 2.646 121.308 118.700 -0.063 0.000 2.520 353 N HA 0.093 4.843 4.740 0.017 0.000 0.273 353 N C 0.034 175.386 175.510 -0.262 0.000 1.155 353 N CA 0.055 52.993 53.050 -0.186 0.000 0.967 353 N CB 0.309 38.691 38.487 -0.174 0.000 1.092 353 N HN 0.359 nan 8.380 nan 0.000 0.457 354 Q N 1.697 121.246 119.800 -0.419 0.000 2.266 354 Q HA 0.464 4.814 4.340 0.017 0.000 0.261 354 Q C -0.894 174.710 176.000 -0.660 0.000 0.985 354 Q CA -0.408 55.195 55.803 -0.334 0.000 0.873 354 Q CB 1.591 30.225 28.738 -0.173 0.000 1.306 354 Q HN 0.502 nan 8.270 nan 0.000 0.447 355 Y N -0.859 119.422 120.300 -0.033 0.000 2.545 355 Y HA 0.561 5.122 4.550 0.020 0.000 0.348 355 Y C 0.067 175.952 175.900 -0.024 0.000 1.002 355 Y CA -1.189 56.887 58.100 -0.039 0.000 1.039 355 Y CB 1.782 40.210 38.460 -0.053 0.000 1.271 355 Y HN 0.687 nan 8.280 nan 0.000 0.467 356 A N 1.540 124.436 122.820 0.127 0.000 2.498 356 A HA 0.489 4.820 4.320 0.017 0.000 0.239 356 A C 0.246 177.876 177.584 0.075 0.000 1.068 356 A CA 0.469 52.548 52.037 0.069 0.000 0.766 356 A CB 0.297 19.327 19.000 0.049 0.000 1.003 356 A HN 0.608 nan 8.150 nan 0.000 0.497 366 E N -0.012 120.292 120.200 0.173 0.000 2.416 366 E HA 0.753 5.113 4.350 0.017 0.000 0.273 366 E C -0.803 175.847 176.600 0.083 0.000 0.935 366 E CA -1.139 55.325 56.400 0.105 0.000 0.784 366 E CB 2.746 32.490 29.700 0.073 0.000 1.301 366 E HN 0.692 nan 8.360 nan 0.000 0.454 367 A N 1.754 124.609 122.820 0.058 0.000 2.366 367 A HA 0.293 4.623 4.320 0.017 0.000 0.250 367 A C 0.044 177.638 177.584 0.018 0.000 1.099 367 A CA -0.052 52.008 52.037 0.039 0.000 0.794 367 A CB 0.078 19.099 19.000 0.035 0.000 1.056 367 A HN 0.531 nan 8.150 nan 0.000 0.499 368 I N 1.067 121.655 120.570 0.030 0.000 2.379 368 I HA 0.389 4.569 4.170 0.017 0.000 0.290 368 I C 0.624 176.738 176.117 -0.004 0.000 1.063 368 I CA 0.171 61.483 61.300 0.020 0.000 1.351 368 I CB 0.128 38.157 38.000 0.048 0.000 1.410 368 I HN 0.849 nan 8.210 nan 0.000 0.505 369 R N 7.023 127.460 120.500 -0.106 0.000 2.752 369 R HA 0.628 4.978 4.340 0.017 0.000 0.271 369 R C -3.159 172.976 176.300 -0.274 0.000 1.026 369 R CA -1.822 54.081 56.100 -0.328 0.000 0.901 369 R CB 1.090 30.929 30.300 -0.769 0.000 1.243 369 R HN 0.114 nan 8.270 nan 0.000 0.463 370 P HA 0.080 nan 4.420 nan 0.000 0.272 370 P C -0.266 177.002 177.300 -0.052 0.000 1.223 370 P CA -0.269 62.810 63.100 -0.035 0.000 0.784 370 P CB 1.397 33.145 31.700 0.081 0.000 0.923 371 S N -0.231 115.551 115.700 0.136 0.000 2.414 371 S HA -0.049 4.431 4.470 0.017 0.000 0.227 371 S C 0.641 175.307 174.600 0.110 0.000 1.022 371 S CA 1.148 59.407 58.200 0.098 0.000 0.958 371 S CB -0.287 62.994 63.200 0.135 0.000 0.797 371 S HN 0.608 nan 8.310 nan 0.000 0.493 372 D N 0.324 120.839 120.400 0.192 0.000 2.542 372 D HA 0.282 4.932 4.640 0.017 0.000 0.252 372 D C 0.588 177.061 176.300 0.288 0.000 1.222 372 D CA -0.379 53.745 54.000 0.206 0.000 0.895 372 D CB 1.643 42.563 40.800 0.200 0.000 1.207 372 D HN -0.129 nan 8.370 nan 0.000 0.558 373 V N 3.670 123.739 119.914 0.258 0.000 2.913 373 V HA -0.137 3.994 4.120 0.017 0.000 0.260 373 V C 1.823 178.157 176.094 0.399 0.000 1.098 373 V CA 1.035 63.511 62.300 0.295 0.000 1.121 373 V CB -0.451 31.439 31.823 0.112 0.000 0.714 373 V HN 0.570 nan 8.190 nan 0.000 0.487 374 N N 0.044 118.943 118.700 0.331 0.000 2.515 374 N HA 0.003 4.754 4.740 0.017 0.000 0.185 374 N C 0.467 176.125 175.510 0.246 0.000 1.109 374 N CA 0.357 53.602 53.050 0.326 0.000 0.903 374 N CB 0.327 38.968 38.487 0.258 0.000 0.969 374 N HN 0.339 nan 8.380 nan 0.000 0.450 375 V N 3.183 123.254 119.914 0.261 0.000 2.408 375 V HA 0.173 4.303 4.120 0.017 0.000 0.267 375 V C 0.367 176.512 176.094 0.085 0.000 1.047 375 V CA -0.162 62.226 62.300 0.147 0.000 0.937 375 V CB 0.976 32.893 31.823 0.157 0.000 0.999 375 V HN 0.065 nan 8.190 nan 0.000 0.472 376 M N 3.244 122.790 119.600 -0.090 0.000 2.409 376 M HA 0.437 4.927 4.480 0.017 0.000 0.329 376 M C 1.369 177.537 176.300 -0.219 0.000 1.180 376 M CA -0.459 54.691 55.300 -0.250 0.000 1.053 376 M CB 1.056 33.507 32.600 -0.248 0.000 1.586 376 M HN 0.635 nan 8.290 nan 0.000 0.461 377 A N 1.653 124.390 122.820 -0.139 0.000 1.917 377 A HA -0.174 4.156 4.320 0.017 0.000 0.219 377 A C 1.715 179.195 177.584 -0.173 0.000 1.182 377 A CA 1.869 53.846 52.037 -0.100 0.000 0.633 377 A CB -0.494 18.540 19.000 0.058 0.000 0.819 377 A HN 0.852 nan 8.150 nan 0.000 0.448 378 E N 0.361 120.478 120.200 -0.139 0.000 2.209 378 E HA -0.080 4.280 4.350 0.017 0.000 0.196 378 E C 1.977 178.502 176.600 -0.124 0.000 0.993 378 E CA 1.316 57.650 56.400 -0.110 0.000 0.819 378 E CB -0.348 29.299 29.700 -0.088 0.000 0.745 378 E HN 0.554 nan 8.360 nan 0.000 0.477 379 S N -0.081 115.521 115.700 -0.163 0.000 2.593 379 S HA 0.122 4.603 4.470 0.017 0.000 0.217 379 S C 0.657 175.138 174.600 -0.198 0.000 0.966 379 S CA 0.004 58.114 58.200 -0.149 0.000 0.914 379 S CB 0.071 63.197 63.200 -0.124 0.000 0.776 379 S HN 0.183 nan 8.310 nan 0.000 0.523 380 L N 2.342 123.385 121.223 -0.300 0.000 2.423 380 L HA 0.228 4.578 4.340 0.017 0.000 0.249 380 L C 1.129 177.895 176.870 -0.173 0.000 1.276 380 L CA -0.441 54.181 54.840 -0.363 0.000 1.199 380 L CB -0.089 41.600 42.059 -0.618 0.000 1.407 380 L HN -0.006 nan 8.230 nan 0.000 0.410 381 K N 1.237 121.580 120.400 -0.096 0.000 2.152 381 K HA -0.165 4.165 4.320 0.017 0.000 0.206 381 K C 1.277 177.861 176.600 -0.027 0.000 1.048 381 K CA 1.175 57.432 56.287 -0.049 0.000 0.933 381 K CB -0.099 32.385 32.500 -0.028 0.000 0.721 381 K HN 0.633 nan 8.250 nan 0.000 0.447 382 D N -0.516 119.881 120.400 -0.004 0.000 2.349 382 D HA -0.056 4.594 4.640 0.017 0.000 0.224 382 D C 0.404 176.715 176.300 0.018 0.000 1.029 382 D CA 0.281 54.295 54.000 0.023 0.000 0.879 382 D CB 0.043 40.884 40.800 0.069 0.000 0.906 382 D HN -0.028 nan 8.370 nan 0.000 0.528 383 M N 1.586 121.176 119.600 -0.017 0.000 2.456 383 M HA 0.212 4.702 4.480 0.017 0.000 0.324 383 M C 0.299 176.586 176.300 -0.023 0.000 1.124 383 M CA -0.753 54.536 55.300 -0.018 0.000 0.959 383 M CB 2.448 35.017 32.600 -0.051 0.000 1.692 383 M HN -0.035 nan 8.290 nan 0.000 0.444 384 E N 1.995 122.188 120.200 -0.013 0.000 2.391 384 E HA 0.280 4.641 4.350 0.017 0.000 0.255 384 E C 0.537 177.137 176.600 -0.000 0.000 1.187 384 E CA 0.087 56.481 56.400 -0.010 0.000 0.941 384 E CB 0.442 30.134 29.700 -0.013 0.000 1.010 384 E HN 0.694 nan 8.360 nan 0.000 0.458 385 A N 2.015 124.841 122.820 0.011 0.000 1.903 385 A HA -0.269 4.061 4.320 0.017 0.000 0.219 385 A C 1.660 179.289 177.584 0.074 0.000 1.191 385 A CA 2.196 54.253 52.037 0.033 0.000 0.638 385 A CB -0.660 18.361 19.000 0.036 0.000 0.823 385 A HN 0.677 nan 8.150 nan 0.000 0.451 386 D N -0.345 120.103 120.400 0.079 0.000 2.178 386 D HA 0.003 4.653 4.640 0.017 0.000 0.202 386 D C 2.165 178.544 176.300 0.131 0.000 0.974 386 D CA 1.338 55.434 54.000 0.161 0.000 0.841 386 D CB -0.346 40.459 40.800 0.008 0.000 0.953 386 D HN 0.461 nan 8.370 nan 0.000 0.478 387 A N 0.595 123.440 122.820 0.041 0.000 1.929 387 A HA -0.177 4.153 4.320 0.017 0.000 0.216 387 A C 2.093 179.738 177.584 0.101 0.000 1.176 387 A CA 1.070 53.138 52.037 0.053 0.000 0.628 387 A CB -0.427 18.583 19.000 0.018 0.000 0.816 387 A HN 0.187 nan 8.150 nan 0.000 0.444 388 Q N -0.254 119.586 119.800 0.068 0.000 2.119 388 Q HA -0.138 4.212 4.340 0.017 0.000 0.201 388 Q C 1.939 178.025 176.000 0.143 0.000 0.972 388 Q CA 1.484 57.326 55.803 0.064 0.000 0.847 388 Q CB -0.157 28.583 28.738 0.004 0.000 0.903 388 Q HN 0.640 nan 8.270 nan 0.000 0.433 389 K N 0.341 120.837 120.400 0.160 0.000 2.097 389 K HA -0.145 4.185 4.320 0.017 0.000 0.205 389 K C 2.028 178.751 176.600 0.206 0.000 1.050 389 K CA 0.802 57.191 56.287 0.170 0.000 0.938 389 K CB -0.119 32.492 32.500 0.185 0.000 0.718 389 K HN 0.070 nan 8.250 nan 0.000 0.442 390 L N 0.359 121.751 121.223 0.282 0.000 2.056 390 L HA -0.176 4.174 4.340 0.017 0.000 0.207 390 L C 2.222 179.228 176.870 0.225 0.000 1.078 390 L CA 1.568 56.568 54.840 0.266 0.000 0.749 390 L CB -0.586 41.640 42.059 0.278 0.000 0.901 390 L HN 0.146 nan 8.230 nan 0.000 0.433 391 Y N 0.067 120.438 120.300 0.118 0.000 2.181 391 Y HA -0.311 4.243 4.550 0.006 0.000 0.288 391 Y C 2.774 178.778 175.900 0.175 0.000 1.146 391 Y CA 2.250 60.422 58.100 0.121 0.000 1.164 391 Y CB -0.251 38.227 38.460 0.030 0.000 0.982 391 Y HN 0.442 nan 8.280 nan 0.000 0.515 392 Q N -0.262 119.672 119.800 0.223 0.000 2.096 392 Q HA -0.239 4.111 4.340 0.017 0.000 0.204 392 Q C 2.227 178.344 176.000 0.195 0.000 0.982 392 Q CA 1.898 57.798 55.803 0.162 0.000 0.850 392 Q CB -0.366 28.447 28.738 0.126 0.000 0.901 392 Q HN 0.576 nan 8.270 nan 0.000 0.422 393 L N 0.584 121.917 121.223 0.184 0.000 2.017 393 L HA -0.170 4.180 4.340 0.017 0.000 0.208 393 L C 2.069 179.146 176.870 0.345 0.000 1.073 393 L CA 1.692 56.675 54.840 0.238 0.000 0.745 393 L CB -0.403 41.766 42.059 0.183 0.000 0.894 393 L HN 0.328 nan 8.230 nan 0.000 0.432 394 I N -1.989 118.745 120.570 0.274 0.000 2.226 394 I HA -0.318 3.862 4.170 0.017 0.000 0.245 394 I C 2.276 178.469 176.117 0.126 0.000 1.100 394 I CA 1.759 63.232 61.300 0.288 0.000 1.374 394 I CB -0.456 37.615 38.000 0.118 0.000 1.057 394 I HN 0.498 nan 8.210 nan 0.000 0.413 395 W N 2.025 123.206 121.300 -0.198 0.000 2.355 395 W HA -0.190 4.481 4.660 0.019 0.000 0.309 395 W C 2.745 179.263 176.519 -0.003 0.000 1.206 395 W CA 1.446 58.684 57.345 -0.179 0.000 1.284 395 W CB -0.117 29.137 29.460 -0.343 0.000 1.145 395 W HN -0.120 nan 8.180 nan 0.000 0.502 396 R N -0.320 120.408 120.500 0.380 0.000 2.096 396 R HA -0.223 4.127 4.340 0.017 0.000 0.235 396 R C 2.162 178.453 176.300 -0.015 0.000 1.127 396 R CA 1.798 58.039 56.100 0.235 0.000 0.968 396 R CB -0.691 29.791 30.300 0.303 0.000 0.861 396 R HN 0.204 nan 8.270 nan 0.000 0.440 397 Q N 0.230 119.993 119.800 -0.061 0.000 2.084 397 Q HA -0.173 4.177 4.340 0.017 0.000 0.202 397 Q C 1.674 177.495 176.000 -0.297 0.000 0.978 397 Q CA 1.566 57.180 55.803 -0.315 0.000 0.844 397 Q CB -0.262 27.979 28.738 -0.829 0.000 0.898 397 Q HN 0.306 nan 8.270 nan 0.000 0.426 398 F N -0.647 119.084 119.950 -0.364 0.000 2.113 398 F HA -0.115 4.420 4.527 0.013 0.000 0.297 398 F C 1.732 177.327 175.800 -0.341 0.000 1.103 398 F CA 1.334 59.128 58.000 -0.343 0.000 1.248 398 F CB -0.523 38.282 39.000 -0.324 0.000 0.999 398 F HN -0.041 nan 8.300 nan 0.000 0.475 399 V N 0.797 120.326 119.914 -0.642 0.000 2.358 399 V HA -0.248 3.883 4.120 0.017 0.000 0.246 399 V C 2.812 178.692 176.094 -0.357 0.000 1.047 399 V CA 1.738 63.632 62.300 -0.677 0.000 1.035 399 V CB -1.683 29.682 31.823 -0.762 0.000 0.658 399 V HN 0.483 nan 8.190 nan 0.000 0.452 400 A N 0.293 122.974 122.820 -0.232 0.000 1.972 400 A HA -0.279 4.051 4.320 0.017 0.000 0.219 400 A C 2.395 179.890 177.584 -0.148 0.000 1.169 400 A CA 1.983 53.977 52.037 -0.072 0.000 0.635 400 A CB -1.130 17.909 19.000 0.065 0.000 0.810 400 A HN 0.827 nan 8.150 nan 0.000 0.446 401 C N -1.848 117.294 119.300 -0.263 0.000 2.422 401 C HA 0.014 4.484 4.460 0.017 0.000 0.286 401 C C 1.698 176.663 174.990 -0.042 0.000 1.412 401 C CA 0.965 59.853 59.018 -0.218 0.000 1.786 401 C CB -0.979 26.544 27.740 -0.361 0.000 1.835 401 C HN 0.537 nan 8.230 nan 0.000 0.533 402 Q N 0.177 119.897 119.800 -0.132 0.000 2.198 402 Q HA 0.435 4.785 4.340 0.017 0.000 0.209 402 Q C 0.297 176.299 176.000 0.003 0.000 0.848 402 Q CA 0.245 56.004 55.803 -0.073 0.000 0.974 402 Q CB 0.337 28.970 28.738 -0.175 0.000 1.115 402 Q HN 0.757 nan 8.270 nan 0.000 0.494 403 M N 0.129 119.755 119.600 0.043 0.000 2.649 403 M HA 0.271 4.761 4.480 0.017 0.000 0.294 403 M C 0.621 177.023 176.300 0.170 0.000 1.206 403 M CA -0.526 54.860 55.300 0.143 0.000 0.928 403 M CB 1.287 33.996 32.600 0.183 0.000 1.571 403 M HN -0.086 nan 8.290 nan 0.000 0.501 404 T N -1.421 113.268 114.554 0.227 0.000 2.849 404 T HA 0.440 4.800 4.350 0.017 0.000 0.284 404 T C -2.633 172.256 174.700 0.315 0.000 1.004 404 T CA -1.648 60.586 62.100 0.224 0.000 1.021 404 T CB 0.228 69.232 68.868 0.227 0.000 1.013 404 T HN 0.251 nan 8.240 nan 0.000 0.527 405 P HA 0.370 nan 4.420 nan 0.000 0.269 405 P C -0.776 176.711 177.300 0.313 0.000 1.215 405 P CA -0.338 62.972 63.100 0.351 0.000 0.780 405 P CB 0.230 32.064 31.700 0.224 0.000 0.898 406 A N 2.749 125.732 122.820 0.272 0.000 2.316 406 A HA 0.519 4.849 4.320 0.017 0.000 0.284 406 A C -0.184 177.439 177.584 0.065 0.000 1.115 406 A CA -0.160 51.854 52.037 -0.039 0.000 0.812 406 A CB 0.304 19.181 19.000 -0.204 0.000 1.064 406 A HN 0.325 nan 8.150 nan 0.000 0.489 407 K N 0.863 121.200 120.400 -0.105 0.000 2.324 407 K HA 0.609 4.939 4.320 0.017 0.000 0.253 407 K C -1.760 174.693 176.600 -0.245 0.000 0.932 407 K CA -0.183 56.100 56.287 -0.007 0.000 0.799 407 K CB 1.684 34.228 32.500 0.073 0.000 1.154 407 K HN 0.657 nan 8.250 nan 0.000 0.425 408 Y N -0.414 119.913 120.300 0.044 0.000 2.609 408 Y HA 0.317 4.876 4.550 0.014 0.000 0.342 408 Y C -0.427 175.488 175.900 0.026 0.000 1.058 408 Y CA -1.058 57.059 58.100 0.027 0.000 1.055 408 Y CB 1.714 40.185 38.460 0.018 0.000 1.292 408 Y HN 0.382 nan 8.280 nan 0.000 0.476 409 D N 0.900 121.420 120.400 0.201 0.000 2.441 409 D HA 0.398 5.048 4.640 0.017 0.000 0.231 409 D C -0.902 175.465 176.300 0.111 0.000 1.073 409 D CA -0.157 53.914 54.000 0.117 0.000 0.850 409 D CB 1.609 42.454 40.800 0.075 0.000 1.062 409 D HN 0.381 nan 8.370 nan 0.000 0.524 410 S N 0.782 116.532 115.700 0.083 0.000 2.646 410 S HA 0.733 5.214 4.470 0.017 0.000 0.276 410 S C 0.134 174.755 174.600 0.035 0.000 1.222 410 S CA -0.457 57.771 58.200 0.047 0.000 1.014 410 S CB 1.614 64.826 63.200 0.020 0.000 0.991 410 S HN 0.305 nan 8.310 nan 0.000 0.533 411 T N 1.766 116.335 114.554 0.024 0.000 2.952 411 T HA 0.560 4.920 4.350 0.017 0.000 0.305 411 T C -1.108 173.603 174.700 0.018 0.000 1.064 411 T CA -0.532 61.582 62.100 0.022 0.000 1.008 411 T CB 1.790 70.673 68.868 0.024 0.000 1.078 411 T HN 0.503 nan 8.240 nan 0.000 0.459 412 T N 3.402 117.967 114.554 0.019 0.000 2.881 412 T HA 0.559 4.919 4.350 0.017 0.000 0.291 412 T C -0.689 174.025 174.700 0.023 0.000 0.990 412 T CA -0.580 61.533 62.100 0.021 0.000 0.976 412 T CB 0.641 69.522 68.868 0.020 0.000 0.970 412 T HN 0.336 nan 8.240 nan 0.000 0.438 413 L N 2.991 124.230 121.223 0.027 0.000 2.307 413 L HA 0.589 4.939 4.340 0.017 0.000 0.284 413 L C 0.130 177.021 176.870 0.035 0.000 1.023 413 L CA -0.732 54.125 54.840 0.029 0.000 0.810 413 L CB 1.686 43.763 42.059 0.030 0.000 1.231 413 L HN 0.571 nan 8.230 nan 0.000 0.423 414 T N 2.608 117.179 114.554 0.030 0.000 2.779 414 T HA 0.555 4.916 4.350 0.017 0.000 0.280 414 T C -0.271 174.450 174.700 0.034 0.000 0.987 414 T CA -0.402 61.716 62.100 0.030 0.000 0.966 414 T CB 1.961 70.836 68.868 0.012 0.000 0.933 414 T HN 0.169 nan 8.240 nan 0.000 0.442 415 V N 2.201 122.143 119.914 0.048 0.000 2.680 415 V HA 0.830 4.960 4.120 0.017 0.000 0.309 415 V C 0.548 176.662 176.094 0.033 0.000 1.052 415 V CA -0.834 61.500 62.300 0.057 0.000 0.908 415 V CB 2.182 34.068 31.823 0.106 0.000 1.001 415 V HN 1.018 nan 8.190 nan 0.000 0.431 416 G N 2.061 110.864 108.800 0.005 0.000 2.379 416 G HA2 0.690 4.660 3.960 0.017 0.000 0.327 416 G HA3 0.690 4.660 3.960 0.017 0.000 0.327 416 G C -0.610 174.213 174.900 -0.128 0.000 1.145 416 G CA -0.293 44.785 45.100 -0.038 0.000 0.905 416 G HN 1.191 nan 8.290 nan 0.000 0.466 417 A N 2.010 124.716 122.820 -0.190 0.000 2.651 417 A HA 0.769 5.099 4.320 0.017 0.000 0.290 417 A C 0.855 178.345 177.584 -0.157 0.000 1.185 417 A CA 0.538 52.313 52.037 -0.438 0.000 0.746 417 A CB 0.231 18.640 19.000 -0.986 0.000 1.213 417 A HN 2.519 nan 8.150 nan 0.000 0.429 418 G N 1.999 110.732 108.800 -0.111 0.000 2.622 418 G HA2 -0.327 3.644 3.960 0.017 0.000 0.307 418 G HA3 -0.327 3.644 3.960 0.017 0.000 0.307 418 G C 0.427 175.316 174.900 -0.017 0.000 1.226 418 G CA 0.716 45.806 45.100 -0.018 0.000 0.997 418 G HN 0.642 nan 8.290 nan 0.000 0.551 419 D N 0.877 121.252 120.400 -0.042 0.000 2.349 419 D HA 0.242 4.892 4.640 0.017 0.000 0.224 419 D C 0.670 176.721 176.300 -0.414 0.000 1.029 419 D CA 0.663 54.505 54.000 -0.263 0.000 0.879 419 D CB -0.017 40.538 40.800 -0.410 0.000 0.906 419 D HN 0.179 nan 8.370 nan 0.000 0.528 420 F N 0.319 120.193 119.950 -0.126 0.000 2.497 420 F HA 0.441 4.978 4.527 0.017 0.000 0.331 420 F C 0.816 176.557 175.800 -0.098 0.000 1.060 420 F CA -1.107 56.815 58.000 -0.130 0.000 0.989 420 F CB 1.378 40.245 39.000 -0.221 0.000 1.245 420 F HN -0.456 nan 8.300 nan 0.000 0.486 421 R N 1.454 122.051 120.500 0.162 0.000 2.621 421 R HA 0.780 5.131 4.340 0.017 0.000 0.292 421 R C -2.077 174.309 176.300 0.143 0.000 0.969 421 R CA -0.626 55.539 56.100 0.108 0.000 0.887 421 R CB 1.286 31.630 30.300 0.073 0.000 1.180 421 R HN 0.668 nan 8.270 nan 0.000 0.450 422 L N 2.583 123.869 121.223 0.106 0.000 2.333 422 L HA 0.630 4.981 4.340 0.017 0.000 0.263 422 L C -0.650 176.279 176.870 0.099 0.000 1.014 422 L CA -0.679 54.226 54.840 0.108 0.000 0.820 422 L CB 2.220 44.344 42.059 0.109 0.000 1.352 422 L HN 0.562 nan 8.230 nan 0.000 0.421 423 K N 0.596 121.052 120.400 0.094 0.000 2.477 423 K HA 0.934 5.264 4.320 0.017 0.000 0.255 423 K C -1.531 175.106 176.600 0.061 0.000 0.952 423 K CA -0.910 55.423 56.287 0.077 0.000 0.826 423 K CB 2.635 35.186 32.500 0.085 0.000 1.331 423 K HN 0.651 nan 8.250 nan 0.000 0.437 424 A N 2.080 124.929 122.820 0.048 0.000 2.422 424 A HA 0.703 5.034 4.320 0.017 0.000 0.302 424 A C -1.205 176.397 177.584 0.030 0.000 1.041 424 A CA -0.779 51.280 52.037 0.037 0.000 0.708 424 A CB 1.285 20.305 19.000 0.032 0.000 1.257 424 A HN 0.702 nan 8.150 nan 0.000 0.414 425 R N 0.489 121.003 120.500 0.024 0.000 2.686 425 R HA 0.735 5.085 4.340 0.017 0.000 0.286 425 R C -0.125 176.181 176.300 0.010 0.000 0.969 425 R CA -0.508 55.601 56.100 0.016 0.000 0.898 425 R CB 2.666 32.972 30.300 0.010 0.000 1.183 425 R HN 1.021 nan 8.270 nan 0.000 0.456 426 G N 1.010 109.815 108.800 0.008 0.000 2.684 426 G HA2 0.687 4.657 3.960 0.017 0.000 0.290 426 G HA3 0.687 4.657 3.960 0.017 0.000 0.290 426 G C -1.598 173.309 174.900 0.012 0.000 1.425 426 G CA -0.883 44.223 45.100 0.011 0.000 0.822 426 G HN 0.619 nan 8.290 nan 0.000 0.482 427 R N -0.699 119.818 120.500 0.027 0.000 2.634 427 R HA 0.670 5.020 4.340 0.017 0.000 0.263 427 R C -2.038 174.336 176.300 0.123 0.000 1.060 427 R CA -0.964 55.174 56.100 0.063 0.000 0.898 427 R CB 1.681 31.977 30.300 -0.007 0.000 1.253 427 R HN 0.685 nan 8.270 nan 0.000 0.461 428 I N 3.142 123.811 120.570 0.166 0.000 2.465 428 I HA 0.331 4.512 4.170 0.017 0.000 0.291 428 I C -1.070 175.141 176.117 0.158 0.000 1.014 428 I CA -1.582 59.799 61.300 0.135 0.000 1.093 428 I CB 1.798 39.842 38.000 0.073 0.000 1.267 428 I HN 0.745 nan 8.210 nan 0.000 0.431 429 L N 8.433 129.699 121.223 0.070 0.000 2.410 429 L HA 0.316 4.666 4.340 0.017 0.000 0.273 429 L C 0.718 177.497 176.870 -0.152 0.000 1.152 429 L CA 0.578 55.296 54.840 -0.204 0.000 0.855 429 L CB 0.331 42.255 42.059 -0.225 0.000 1.129 429 L HN 0.647 nan 8.230 nan 0.000 0.463 430 R N 4.208 124.591 120.500 -0.194 0.000 2.257 430 R HA 0.267 4.617 4.340 0.017 0.000 0.195 430 R C -0.793 175.518 176.300 0.017 0.000 0.921 430 R CA 0.344 56.409 56.100 -0.059 0.000 1.069 430 R CB 0.225 30.514 30.300 -0.019 0.000 1.115 430 R HN 0.566 nan 8.270 nan 0.000 0.571 431 F N 2.050 121.849 119.950 -0.252 0.000 2.630 431 F HA 0.182 4.722 4.527 0.021 0.000 0.325 431 F C -0.070 175.563 175.800 -0.278 0.000 1.184 431 F CA -1.766 56.102 58.000 -0.220 0.000 1.011 431 F CB 1.306 40.186 39.000 -0.201 0.000 1.268 431 F HN -0.076 nan 8.300 nan 0.000 0.480 432 D N 3.057 122.993 120.400 -0.774 0.000 2.178 432 D HA 0.137 4.787 4.640 0.017 0.000 0.202 432 D C 1.605 177.401 176.300 -0.839 0.000 0.974 432 D CA 1.307 54.886 54.000 -0.702 0.000 0.841 432 D CB -0.664 39.876 40.800 -0.434 0.000 0.953 432 D HN 0.946 nan 8.370 nan 0.000 0.478 433 G N 1.325 109.307 108.800 -1.362 0.000 2.652 433 G HA2 -0.395 3.575 3.960 0.017 0.000 0.318 433 G HA3 -0.395 3.575 3.960 0.017 0.000 0.318 433 G C 1.082 175.863 174.900 -0.198 0.000 1.295 433 G CA 1.265 45.947 45.100 -0.698 0.000 0.999 433 G HN 0.466 nan 8.290 nan 0.000 0.548 434 W N 0.820 122.057 121.300 -0.105 0.000 2.364 434 W HA -0.102 4.565 4.660 0.011 0.000 0.281 434 W C 2.177 178.609 176.519 -0.146 0.000 1.219 434 W CA 3.048 60.328 57.345 -0.109 0.000 1.220 434 W CB -1.866 27.555 29.460 -0.066 0.000 1.127 434 W HN 0.957 nan 8.180 nan 0.000 0.556 435 T N -0.496 113.444 114.554 -1.023 0.000 3.051 435 T HA -0.162 4.198 4.350 0.017 0.000 0.269 435 T C 1.633 176.064 174.700 -0.448 0.000 1.127 435 T CA 1.547 63.095 62.100 -0.920 0.000 1.107 435 T CB -0.310 67.973 68.868 -0.975 0.000 0.898 435 T HN 0.068 nan 8.240 nan 0.000 0.517 436 K N 1.950 122.112 120.400 -0.398 0.000 2.057 436 K HA -0.036 4.295 4.320 0.017 0.000 0.207 436 K C 2.212 178.626 176.600 -0.311 0.000 1.049 436 K CA 1.869 57.944 56.287 -0.354 0.000 0.931 436 K CB -0.772 31.436 32.500 -0.487 0.000 0.714 436 K HN 0.475 nan 8.250 nan 0.000 0.440 437 V N -2.154 117.563 119.914 -0.328 0.000 2.992 437 V HA 0.287 4.417 4.120 0.017 0.000 0.250 437 V C 1.117 177.238 176.094 0.045 0.000 1.090 437 V CA 0.763 62.987 62.300 -0.127 0.000 1.101 437 V CB -0.300 31.435 31.823 -0.146 0.000 0.743 437 V HN 0.239 nan 8.190 nan 0.000 0.468 438 M N 2.027 121.639 119.600 0.020 0.000 2.386 438 M HA 0.555 5.045 4.480 0.017 0.000 0.245 438 M C -2.640 173.651 176.300 -0.015 0.000 0.982 438 M CA -1.922 53.439 55.300 0.101 0.000 0.860 438 M CB 1.231 33.998 32.600 0.279 0.000 1.371 438 M HN 0.127 nan 8.290 nan 0.000 0.425 448 R N 0.501 121.009 120.500 0.013 0.000 2.902 448 R HA 0.793 5.143 4.340 0.017 0.000 0.258 448 R C -0.528 175.785 176.300 0.021 0.000 1.071 448 R CA -0.877 55.233 56.100 0.016 0.000 1.024 448 R CB 1.300 31.607 30.300 0.013 0.000 1.184 448 R HN 0.310 nan 8.270 nan 0.000 0.492 449 I N 2.826 123.408 120.570 0.020 0.000 2.460 449 I HA 0.207 4.388 4.170 0.017 0.000 0.277 449 I C -0.216 175.912 176.117 0.018 0.000 1.057 449 I CA -0.750 60.564 61.300 0.022 0.000 1.179 449 I CB 1.171 39.185 38.000 0.022 0.000 1.329 449 I HN 0.389 nan 8.210 nan 0.000 0.478 450 L N 7.560 128.794 121.223 0.018 0.000 2.559 450 L HA 0.088 4.438 4.340 0.017 0.000 0.282 450 L C -1.455 175.424 176.870 0.015 0.000 1.232 450 L CA -1.171 53.678 54.840 0.016 0.000 0.885 450 L CB -0.335 41.735 42.059 0.018 0.000 1.131 450 L HN 0.347 nan 8.230 nan 0.000 0.498 451 P HA 0.080 nan 4.420 nan 0.000 0.271 451 P C -0.811 176.496 177.300 0.011 0.000 1.244 451 P CA -0.589 62.517 63.100 0.010 0.000 0.793 451 P CB 0.647 32.351 31.700 0.006 0.000 0.984 452 A N 1.128 123.954 122.820 0.010 0.000 2.396 452 A HA 0.498 4.828 4.320 0.017 0.000 0.279 452 A C 0.281 177.872 177.584 0.010 0.000 1.165 452 A CA -0.175 51.868 52.037 0.011 0.000 0.824 452 A CB -0.751 18.254 19.000 0.009 0.000 1.100 452 A HN 0.469 nan 8.150 nan 0.000 0.516 453 V N 0.660 120.581 119.914 0.012 0.000 3.048 453 V HA 0.716 4.846 4.120 0.017 0.000 0.303 453 V C -0.949 175.153 176.094 0.014 0.000 1.214 453 V CA -1.226 61.082 62.300 0.013 0.000 0.984 453 V CB 1.744 33.577 31.823 0.015 0.000 1.054 453 V HN 0.766 nan 8.190 nan 0.000 0.430 454 N N 1.191 119.899 118.700 0.014 0.000 2.457 454 N HA 0.498 5.248 4.740 0.017 0.000 0.290 454 N C -0.877 174.641 175.510 0.014 0.000 1.232 454 N CA -0.974 52.084 53.050 0.013 0.000 0.852 454 N CB 1.425 39.918 38.487 0.011 0.000 1.313 454 N HN 0.941 nan 8.380 nan 0.000 0.522 455 K N 0.148 120.555 120.400 0.012 0.000 2.489 455 K HA 0.162 4.492 4.320 0.017 0.000 0.278 455 K C 0.757 177.364 176.600 0.012 0.000 1.000 455 K CA 1.125 57.419 56.287 0.012 0.000 1.012 455 K CB -0.210 32.295 32.500 0.008 0.000 0.903 455 K HN 0.736 nan 8.250 nan 0.000 0.485 456 G N 2.990 111.798 108.800 0.014 0.000 2.241 456 G HA2 -0.220 3.751 3.960 0.017 0.000 0.244 456 G HA3 -0.220 3.751 3.960 0.017 0.000 0.244 456 G C -0.315 174.596 174.900 0.018 0.000 0.998 456 G CA 0.164 45.273 45.100 0.014 0.000 0.621 456 G HN 0.734 nan 8.290 nan 0.000 0.519 457 D N 1.603 122.015 120.400 0.020 0.000 2.455 457 D HA 0.516 5.166 4.640 0.017 0.000 0.241 457 D C 0.831 177.150 176.300 0.032 0.000 1.138 457 D CA 1.032 55.045 54.000 0.022 0.000 0.877 457 D CB 1.165 41.977 40.800 0.020 0.000 1.187 457 D HN 0.767 nan 8.370 nan 0.000 0.451 458 A N 3.134 125.973 122.820 0.031 0.000 2.331 458 A HA 0.535 4.866 4.320 0.017 0.000 0.283 458 A C -0.153 177.456 177.584 0.043 0.000 1.142 458 A CA -0.467 51.596 52.037 0.043 0.000 0.812 458 A CB 0.354 19.376 19.000 0.036 0.000 1.074 458 A HN 0.555 nan 8.150 nan 0.000 0.497 459 L N 1.430 122.692 121.223 0.066 0.000 2.342 459 L HA 0.504 4.855 4.340 0.017 0.000 0.271 459 L C -0.066 176.803 176.870 -0.002 0.000 1.008 459 L CA -0.576 54.282 54.840 0.030 0.000 0.818 459 L CB 2.306 44.391 42.059 0.042 0.000 1.296 459 L HN 0.639 nan 8.230 nan 0.000 0.427 460 T N 3.091 117.609 114.554 -0.061 0.000 2.758 460 T HA 0.350 4.710 4.350 0.017 0.000 0.285 460 T C -0.324 174.258 174.700 -0.196 0.000 0.981 460 T CA -0.394 61.654 62.100 -0.087 0.000 0.965 460 T CB 1.209 70.045 68.868 -0.053 0.000 0.927 460 T HN 0.238 nan 8.240 nan 0.000 0.448 461 L N 5.545 126.591 121.223 -0.294 0.000 2.410 461 L HA 0.249 4.600 4.340 0.017 0.000 0.273 461 L C 0.750 177.496 176.870 -0.207 0.000 1.152 461 L CA 0.615 55.209 54.840 -0.411 0.000 0.855 461 L CB 0.483 42.246 42.059 -0.494 0.000 1.129 461 L HN 0.530 nan 8.230 nan 0.000 0.463 462 V N 3.294 123.101 119.914 -0.180 0.000 2.627 462 V HA 0.276 4.406 4.120 0.017 0.000 0.239 462 V C 0.415 176.457 176.094 -0.086 0.000 1.077 462 V CA 0.720 62.956 62.300 -0.106 0.000 1.103 462 V CB -0.075 31.698 31.823 -0.083 0.000 0.802 462 V HN 0.904 nan 8.190 nan 0.000 0.482 463 E N -0.563 119.583 120.200 -0.091 0.000 2.375 463 E HA 0.470 4.830 4.350 0.017 0.000 0.280 463 E C -1.993 174.572 176.600 -0.057 0.000 0.972 463 E CA -0.595 55.770 56.400 -0.060 0.000 0.782 463 E CB 1.924 31.602 29.700 -0.037 0.000 1.229 463 E HN 0.211 nan 8.360 nan 0.000 0.439 464 L N 2.527 123.729 121.223 -0.036 0.000 2.307 464 L HA 0.521 4.872 4.340 0.017 0.000 0.284 464 L C -0.652 176.224 176.870 0.010 0.000 1.023 464 L CA -0.523 54.305 54.840 -0.020 0.000 0.810 464 L CB 2.107 44.152 42.059 -0.024 0.000 1.231 464 L HN 0.557 nan 8.230 nan 0.000 0.423 465 T N 3.229 117.801 114.554 0.030 0.000 2.934 465 T HA 0.385 4.745 4.350 0.017 0.000 0.328 465 T C -2.539 172.220 174.700 0.099 0.000 1.068 465 T CA -1.228 60.904 62.100 0.054 0.000 1.018 465 T CB 1.468 70.359 68.868 0.038 0.000 1.009 465 T HN 0.212 nan 8.240 nan 0.000 0.471 466 P HA 0.634 nan 4.420 nan 0.000 0.277 466 P C -1.267 176.162 177.300 0.215 0.000 1.240 466 P CA -0.561 62.685 63.100 0.243 0.000 0.798 466 P CB 0.780 32.660 31.700 0.299 0.000 0.979 467 A N 1.519 124.471 122.820 0.220 0.000 2.408 467 A HA 0.427 4.758 4.320 0.017 0.000 0.295 467 A C -0.989 176.381 177.584 -0.355 0.000 1.040 467 A CA -0.567 51.446 52.037 -0.040 0.000 0.707 467 A CB 1.118 20.152 19.000 0.058 0.000 1.235 467 A HN 0.507 nan 8.150 nan 0.000 0.418 468 Q N 1.943 121.185 119.800 -0.929 0.000 2.274 468 Q HA 0.529 4.880 4.340 0.017 0.000 0.256 468 Q C -1.092 174.226 176.000 -1.136 0.000 0.927 468 Q CA -0.184 54.678 55.803 -1.568 0.000 0.939 468 Q CB 0.498 28.181 28.738 -1.759 0.000 1.201 468 Q HN 0.856 nan 8.270 nan 0.000 0.426 469 H N 2.168 120.499 119.070 -1.231 0.000 2.834 469 H HA 0.581 5.147 4.556 0.016 0.000 0.369 469 H C -1.442 173.251 175.328 -1.058 0.000 1.174 469 H CA -0.370 55.067 56.048 -1.019 0.000 1.165 469 H CB 1.300 30.224 29.762 -1.397 0.000 1.820 469 H HN 0.501 nan 8.280 nan 0.000 0.558 470 F N 0.006 119.888 119.950 -0.114 0.000 2.569 470 F HA 0.306 4.843 4.527 0.016 0.000 0.312 470 F C 0.092 176.038 175.800 0.244 0.000 1.109 470 F CA -1.047 57.009 58.000 0.092 0.000 0.919 470 F CB 1.888 40.889 39.000 0.001 0.000 1.211 470 F HN 0.511 nan 8.300 nan 0.000 0.446 471 T N -0.061 114.760 114.554 0.446 0.000 2.926 471 T HA 0.430 4.791 4.350 0.017 0.000 0.307 471 T C -0.233 174.585 174.700 0.197 0.000 1.059 471 T CA -0.661 61.606 62.100 0.278 0.000 1.122 471 T CB 0.875 69.829 68.868 0.144 0.000 0.972 471 T HN 0.575 nan 8.240 nan 0.000 0.545 472 K N 0.000 120.482 120.400 0.136 0.000 2.780 472 K HA 0.000 4.330 4.320 0.017 0.000 0.191 472 K CA 0.000 56.341 56.287 0.090 0.000 0.838 472 K CB 0.000 32.548 32.500 0.079 0.000 1.064 472 K HN 0.000 nan 8.250 nan 0.000 0.543