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 2vv4_1_B DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGXTTDKS PFVIYDMQSL DATA SEQUENCE MMGEDXXXXX XXXXXXXXXK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTXXXXXX XPLLQEIYK 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.299 177.300 -0.001 0.000 1.155 206 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 206 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 207 E N 1.107 121.306 120.200 -0.002 0.000 2.077 207 E HA -0.149 4.203 4.350 0.003 0.000 0.193 207 E C 1.828 178.427 176.600 -0.003 0.000 0.989 207 E CA 1.850 58.249 56.400 -0.002 0.000 0.800 207 E CB -0.499 29.199 29.700 -0.004 0.000 0.746 207 E HN 0.507 nan 8.360 nan 0.000 0.452 208 S N 1.374 117.071 115.700 -0.006 0.000 2.399 208 S HA -0.297 4.175 4.470 0.003 0.000 0.235 208 S C 2.218 176.817 174.600 -0.001 0.000 1.063 208 S CA 1.861 60.057 58.200 -0.007 0.000 1.070 208 S CB -0.533 62.661 63.200 -0.009 0.000 0.904 208 S HN 0.315 nan 8.310 nan 0.000 0.456 209 A N 1.877 124.697 122.820 0.001 0.000 1.873 209 A HA -0.092 4.230 4.320 0.003 0.000 0.215 209 A C 2.024 179.613 177.584 0.009 0.000 1.186 209 A CA 1.827 53.867 52.037 0.005 0.000 0.616 209 A CB -1.227 17.776 19.000 0.005 0.000 0.823 209 A HN 0.629 nan 8.150 nan 0.000 0.442 210 D N -0.605 119.800 120.400 0.007 0.000 2.219 210 D HA -0.051 4.591 4.640 0.003 0.000 0.205 210 D C 1.782 178.090 176.300 0.013 0.000 0.970 210 D CA 0.816 54.820 54.000 0.007 0.000 0.851 210 D CB -0.106 40.696 40.800 0.003 0.000 0.943 210 D HN 0.441 nan 8.370 nan 0.000 0.488 211 L N -0.371 120.858 121.223 0.011 0.000 2.095 211 L HA 0.018 4.360 4.340 0.003 0.000 0.204 211 L C 2.620 179.505 176.870 0.025 0.000 1.080 211 L CA 0.468 55.317 54.840 0.015 0.000 0.759 211 L CB -0.302 41.758 42.059 0.001 0.000 0.914 211 L HN -0.019 nan 8.230 nan 0.000 0.439 212 R N 0.357 120.868 120.500 0.019 0.000 2.075 212 R HA -0.065 4.277 4.340 0.003 0.000 0.232 212 R C 2.301 178.629 176.300 0.047 0.000 1.126 212 R CA 1.427 57.541 56.100 0.023 0.000 0.963 212 R CB -0.737 29.570 30.300 0.012 0.000 0.858 212 R HN 0.324 nan 8.270 nan 0.000 0.435 213 A N 1.291 124.139 122.820 0.047 0.000 1.902 213 A HA -0.128 4.194 4.320 0.003 0.000 0.217 213 A C 2.310 179.956 177.584 0.103 0.000 1.181 213 A CA 1.012 53.089 52.037 0.067 0.000 0.623 213 A CB -0.587 18.439 19.000 0.043 0.000 0.818 213 A HN 0.242 nan 8.150 nan 0.000 0.443 214 L N -0.809 120.462 121.223 0.080 0.000 1.994 214 L HA -0.190 4.152 4.340 0.003 0.000 0.208 214 L C 3.022 179.990 176.870 0.164 0.000 1.071 214 L CA 1.423 56.325 54.840 0.104 0.000 0.745 214 L CB -0.536 41.562 42.059 0.066 0.000 0.892 214 L HN 0.447 nan 8.230 nan 0.000 0.431 215 A N -0.290 122.603 122.820 0.123 0.000 1.873 215 A HA -0.276 4.046 4.320 0.003 0.000 0.218 215 A C 2.327 180.013 177.584 0.171 0.000 1.193 215 A CA 1.961 54.074 52.037 0.127 0.000 0.629 215 A CB -0.600 18.441 19.000 0.068 0.000 0.826 215 A HN 0.267 nan 8.150 nan 0.000 0.447 216 K N -0.723 119.768 120.400 0.152 0.000 2.057 216 K HA -0.211 4.110 4.320 0.003 0.000 0.207 216 K C 1.920 178.660 176.600 0.233 0.000 1.049 216 K CA 2.189 58.587 56.287 0.185 0.000 0.931 216 K CB -0.685 31.895 32.500 0.134 0.000 0.714 216 K HN 0.777 nan 8.250 nan 0.000 0.440 217 H N 0.401 119.549 119.070 0.130 0.000 2.319 217 H HA -0.037 4.521 4.556 0.003 0.000 0.299 217 H C 2.092 177.512 175.328 0.154 0.000 1.092 217 H CA 2.201 58.319 56.048 0.115 0.000 1.302 217 H CB -0.169 29.638 29.762 0.076 0.000 1.373 217 H HN 0.077 nan 8.280 nan 0.000 0.497 218 L N -0.817 120.559 121.223 0.254 0.000 2.093 218 L HA -0.178 4.164 4.340 0.003 0.000 0.208 218 L C 2.286 179.347 176.870 0.318 0.000 1.085 218 L CA 1.356 56.369 54.840 0.287 0.000 0.755 218 L CB -0.611 41.650 42.059 0.336 0.000 0.904 218 L HN 0.353 nan 8.230 nan 0.000 0.435 219 Y N 1.340 121.721 120.300 0.135 0.000 2.114 219 Y HA -0.307 4.245 4.550 0.003 0.000 0.284 219 Y C 2.362 178.355 175.900 0.155 0.000 1.143 219 Y CA 1.804 59.964 58.100 0.100 0.000 1.135 219 Y CB -0.373 38.114 38.460 0.045 0.000 0.980 219 Y HN 0.213 nan 8.280 nan 0.000 0.499 220 D N -0.628 119.779 120.400 0.012 0.000 2.116 220 D HA -0.239 4.403 4.640 0.003 0.000 0.193 220 D C 2.457 178.701 176.300 -0.093 0.000 0.998 220 D CA 1.821 55.759 54.000 -0.105 0.000 0.836 220 D CB -0.783 39.998 40.800 -0.032 0.000 0.951 220 D HN 0.401 nan 8.370 nan 0.000 0.449 221 S N -0.577 115.089 115.700 -0.056 0.000 2.370 221 S HA -0.242 4.230 4.470 0.003 0.000 0.226 221 S C 2.094 176.802 174.600 0.180 0.000 1.033 221 S CA 1.136 59.344 58.200 0.012 0.000 1.011 221 S CB -0.551 62.623 63.200 -0.042 0.000 0.852 221 S HN 0.399 nan 8.310 nan 0.000 0.457 222 Y N 1.391 121.768 120.300 0.129 0.000 2.181 222 Y HA -0.092 4.460 4.550 0.003 0.000 0.288 222 Y C 2.004 177.867 175.900 -0.061 0.000 1.146 222 Y CA 1.769 59.864 58.100 -0.008 0.000 1.164 222 Y CB -0.292 38.154 38.460 -0.023 0.000 0.982 222 Y HN 0.246 nan 8.280 nan 0.000 0.515 223 I N 1.294 121.876 120.570 0.021 0.000 2.286 223 I HA -0.283 3.889 4.170 0.003 0.000 0.248 223 I C 2.362 178.399 176.117 -0.132 0.000 1.115 223 I CA 1.692 62.926 61.300 -0.110 0.000 1.392 223 I CB -1.189 36.666 38.000 -0.241 0.000 1.065 223 I HN 0.351 nan 8.210 nan 0.000 0.418 224 K N 0.296 120.620 120.400 -0.127 0.000 2.228 224 K HA -0.052 4.270 4.320 0.003 0.000 0.202 224 K C 1.993 178.474 176.600 -0.199 0.000 1.051 224 K CA 1.143 57.352 56.287 -0.130 0.000 0.960 224 K CB 0.263 32.703 32.500 -0.099 0.000 0.743 224 K HN 0.131 nan 8.250 nan 0.000 0.458 225 S N -0.155 115.346 115.700 -0.332 0.000 2.470 225 S HA 0.146 4.618 4.470 0.003 0.000 0.222 225 S C -0.232 173.915 174.600 -0.756 0.000 1.024 225 S CA 0.039 57.892 58.200 -0.579 0.000 0.931 225 S CB 0.163 62.892 63.200 -0.784 0.000 0.791 225 S HN 0.114 nan 8.310 nan 0.000 0.513 226 F N 2.741 122.503 119.950 -0.314 0.000 2.347 226 F HA 0.391 4.920 4.527 0.003 0.000 0.366 226 F C -1.400 174.257 175.800 -0.239 0.000 1.107 226 F CA -2.730 55.068 58.000 -0.336 0.000 1.058 226 F CB 0.893 39.539 39.000 -0.590 0.000 1.236 226 F HN -0.056 nan 8.300 nan 0.000 0.456 227 P HA -0.194 nan 4.420 nan 0.000 0.213 227 P C 0.504 177.812 177.300 0.013 0.000 1.170 227 P CA 1.058 64.155 63.100 -0.005 0.000 0.902 227 P CB 0.569 32.271 31.700 0.003 0.000 0.789 228 L N 1.954 123.193 121.223 0.026 0.000 2.302 228 L HA 0.242 4.584 4.340 0.003 0.000 0.285 228 L C 0.482 177.366 176.870 0.024 0.000 1.090 228 L CA -0.428 54.431 54.840 0.032 0.000 0.866 228 L CB -0.157 41.927 42.059 0.041 0.000 1.244 228 L HN 0.029 nan 8.230 nan 0.000 0.435 229 T N 0.370 114.952 114.554 0.047 0.000 2.754 229 T HA 0.179 4.530 4.350 0.003 0.000 0.286 229 T C 1.073 175.844 174.700 0.118 0.000 0.997 229 T CA -0.232 61.925 62.100 0.095 0.000 0.982 229 T CB 0.871 69.836 68.868 0.161 0.000 1.027 229 T HN 0.624 nan 8.240 nan 0.000 0.529 230 K N 0.073 120.575 120.400 0.169 0.000 2.062 230 K HA 0.018 4.340 4.320 0.003 0.000 0.205 230 K C 2.496 179.167 176.600 0.118 0.000 1.051 230 K CA 0.974 57.344 56.287 0.140 0.000 0.941 230 K CB -0.812 31.780 32.500 0.154 0.000 0.719 230 K HN 0.703 nan 8.250 nan 0.000 0.440 231 A N 1.644 124.541 122.820 0.130 0.000 1.908 231 A HA -0.235 4.087 4.320 0.003 0.000 0.218 231 A C 2.020 179.656 177.584 0.086 0.000 1.181 231 A CA 2.102 54.200 52.037 0.103 0.000 0.627 231 A CB -0.509 18.561 19.000 0.117 0.000 0.818 231 A HN 0.337 nan 8.150 nan 0.000 0.445 232 K N 0.095 120.550 120.400 0.091 0.000 2.026 232 K HA 0.036 4.358 4.320 0.003 0.000 0.208 232 K C 1.971 178.614 176.600 0.071 0.000 1.048 232 K CA 1.726 58.057 56.287 0.074 0.000 0.929 232 K CB -0.570 31.973 32.500 0.071 0.000 0.713 232 K HN 0.297 nan 8.250 nan 0.000 0.439 233 A N 0.848 123.717 122.820 0.081 0.000 1.972 233 A HA -0.105 4.217 4.320 0.003 0.000 0.219 233 A C 2.017 179.651 177.584 0.083 0.000 1.169 233 A CA 1.208 53.297 52.037 0.088 0.000 0.635 233 A CB -0.409 18.649 19.000 0.098 0.000 0.810 233 A HN 0.200 nan 8.150 nan 0.000 0.446 234 R N -0.389 120.155 120.500 0.075 0.000 2.073 234 R HA 0.029 4.371 4.340 0.003 0.000 0.229 234 R C 2.391 178.716 176.300 0.042 0.000 1.120 234 R CA 1.326 57.462 56.100 0.061 0.000 0.967 234 R CB -1.248 29.086 30.300 0.057 0.000 0.862 234 R HN 0.497 nan 8.270 nan 0.000 0.436 235 A N 0.975 123.820 122.820 0.042 0.000 2.024 235 A HA -0.093 4.229 4.320 0.003 0.000 0.220 235 A C 2.185 179.781 177.584 0.021 0.000 1.164 235 A CA 1.137 53.192 52.037 0.029 0.000 0.643 235 A CB -0.440 18.580 19.000 0.033 0.000 0.806 235 A HN 0.211 nan 8.150 nan 0.000 0.451 236 I N -1.023 119.565 120.570 0.030 0.000 2.703 236 I HA -0.082 4.090 4.170 0.003 0.000 0.259 236 I C 1.864 177.973 176.117 -0.013 0.000 1.151 236 I CA 0.577 61.888 61.300 0.019 0.000 1.470 236 I CB -0.137 37.891 38.000 0.046 0.000 1.112 236 I HN 0.228 nan 8.210 nan 0.000 0.437 237 L N 0.421 121.645 121.223 0.002 0.000 2.478 237 L HA -0.065 4.277 4.340 0.003 0.000 0.223 237 L C 2.103 178.938 176.870 -0.058 0.000 1.140 237 L CA 0.978 55.796 54.840 -0.036 0.000 0.842 237 L CB -0.640 41.444 42.059 0.042 0.000 0.953 237 L HN 0.455 nan 8.230 nan 0.000 0.452 238 T N -3.598 110.938 114.554 -0.031 0.000 2.709 238 T HA 0.454 4.806 4.350 0.003 0.000 0.174 238 T C 0.670 175.349 174.700 -0.035 0.000 0.774 238 T CA 0.298 62.379 62.100 -0.031 0.000 1.309 238 T CB 0.079 68.941 68.868 -0.010 0.000 2.586 238 T HN 0.096 nan 8.240 nan 0.000 0.401 242 T N 4.636 119.197 114.554 0.012 0.000 3.465 242 T HA 0.544 4.896 4.350 0.003 0.000 0.323 242 T C -0.580 174.128 174.700 0.013 0.000 1.774 242 T CA -0.372 61.734 62.100 0.010 0.000 1.348 242 T CB -0.686 68.188 68.868 0.010 0.000 1.147 242 T HN 0.779 nan 8.240 nan 0.000 0.778 243 D N -0.969 119.439 120.400 0.014 0.000 2.838 243 D HA 0.311 4.953 4.640 0.003 0.000 0.334 243 D C -0.558 175.753 176.300 0.018 0.000 1.315 243 D CA -1.041 52.969 54.000 0.018 0.000 0.917 243 D CB 0.687 41.501 40.800 0.022 0.000 1.435 243 D HN -0.011 nan 8.370 nan 0.000 0.517 244 K N -0.187 120.228 120.400 0.025 0.000 2.485 244 K HA 0.249 4.571 4.320 0.003 0.000 0.277 244 K C -0.320 176.299 176.600 0.030 0.000 0.990 244 K CA -0.104 56.201 56.287 0.030 0.000 0.994 244 K CB 0.472 32.996 32.500 0.041 0.000 0.906 244 K HN 0.375 nan 8.250 nan 0.000 0.488 245 S N 4.084 119.799 115.700 0.025 0.000 2.513 245 S HA 0.326 4.798 4.470 0.003 0.000 0.276 245 S C -2.329 172.297 174.600 0.044 0.000 1.254 245 S CA -1.621 56.587 58.200 0.013 0.000 1.053 245 S CB 0.690 63.882 63.200 -0.013 0.000 0.958 245 S HN 0.441 nan 8.310 nan 0.000 0.491 246 P HA 0.058 nan 4.420 nan 0.000 0.266 246 P C -0.869 176.517 177.300 0.144 0.000 1.193 246 P CA -0.081 63.093 63.100 0.124 0.000 0.770 246 P CB 0.186 31.970 31.700 0.141 0.000 0.836 247 F N 3.321 123.322 119.950 0.085 0.000 2.471 247 F HA 0.211 4.740 4.527 0.003 0.000 0.365 247 F C -0.223 175.655 175.800 0.130 0.000 1.095 247 F CA -0.273 57.776 58.000 0.082 0.000 1.174 247 F CB 0.356 39.387 39.000 0.052 0.000 1.105 247 F HN -0.038 nan 8.300 nan 0.000 0.535 248 V N 8.107 127.829 119.914 -0.321 0.000 2.498 248 V HA 0.213 4.335 4.120 0.003 0.000 0.279 248 V C 0.321 176.376 176.094 -0.066 0.000 1.048 248 V CA -0.522 61.773 62.300 -0.007 0.000 0.967 248 V CB 1.237 33.106 31.823 0.078 0.000 0.988 248 V HN 0.556 nan 8.190 nan 0.000 0.473 249 I N 5.926 126.546 120.570 0.083 0.000 2.390 249 I HA 0.291 4.463 4.170 0.003 0.000 0.283 249 I C 0.063 176.052 176.117 -0.213 0.000 1.016 249 I CA -0.356 60.864 61.300 -0.134 0.000 1.151 249 I CB 0.847 38.796 38.000 -0.085 0.000 1.293 249 I HN 0.851 nan 8.210 nan 0.000 0.458 250 Y N 3.093 123.231 120.300 -0.271 0.000 2.453 250 Y HA 0.424 4.976 4.550 0.003 0.000 0.247 250 Y C -0.157 175.599 175.900 -0.240 0.000 1.124 250 Y CA -0.735 57.261 58.100 -0.175 0.000 1.243 250 Y CB 0.198 38.627 38.460 -0.052 0.000 1.213 250 Y HN 0.498 nan 8.280 nan 0.000 0.523 251 D N -1.816 118.040 120.400 -0.907 0.000 2.713 251 D HA 0.115 4.757 4.640 0.003 0.000 0.306 251 D C 0.466 176.397 176.300 -0.616 0.000 1.299 251 D CA -0.683 53.018 54.000 -0.498 0.000 0.823 251 D CB 0.490 41.209 40.800 -0.134 0.000 1.353 251 D HN -0.062 nan 8.370 nan 0.000 0.447 252 M N -0.112 119.448 119.600 -0.067 0.000 2.082 252 M HA -0.148 4.334 4.480 0.003 0.000 0.258 252 M C 1.818 178.043 176.300 -0.125 0.000 1.069 252 M CA 1.947 57.251 55.300 0.006 0.000 1.102 252 M CB -0.561 32.094 32.600 0.093 0.000 1.336 252 M HN 0.394 nan 8.290 nan 0.000 0.404 253 Q N -0.647 119.062 119.800 -0.152 0.000 2.050 253 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 253 Q C 2.242 178.138 176.000 -0.172 0.000 0.980 253 Q CA 2.066 57.791 55.803 -0.129 0.000 0.840 253 Q CB -0.831 27.856 28.738 -0.085 0.000 0.898 253 Q HN 0.728 nan 8.270 nan 0.000 0.424 254 S N 0.674 116.152 115.700 -0.370 0.000 2.419 254 S HA -0.132 4.340 4.470 0.003 0.000 0.233 254 S C 1.946 176.501 174.600 -0.076 0.000 1.016 254 S CA 0.943 58.976 58.200 -0.278 0.000 0.974 254 S CB -0.401 62.346 63.200 -0.756 0.000 0.786 254 S HN 0.244 nan 8.310 nan 0.000 0.492 255 L N 1.575 122.659 121.223 -0.231 0.000 1.994 255 L HA -0.011 4.331 4.340 0.003 0.000 0.208 255 L C 2.390 179.214 176.870 -0.077 0.000 1.071 255 L CA 1.850 56.607 54.840 -0.137 0.000 0.745 255 L CB -0.774 41.211 42.059 -0.123 0.000 0.892 255 L HN 0.174 nan 8.230 nan 0.000 0.431 256 M N -1.202 118.357 119.600 -0.070 0.000 2.080 256 M HA -0.242 4.240 4.480 0.003 0.000 0.260 256 M C 2.400 178.652 176.300 -0.079 0.000 1.068 256 M CA 2.064 57.328 55.300 -0.060 0.000 1.109 256 M CB -1.619 30.956 32.600 -0.042 0.000 1.342 256 M HN 0.433 nan 8.290 nan 0.000 0.405 257 M N 0.863 120.438 119.600 -0.042 0.000 2.202 257 M HA -0.052 4.430 4.480 0.003 0.000 0.262 257 M C 1.956 178.057 176.300 -0.331 0.000 1.063 257 M CA 1.914 57.194 55.300 -0.034 0.000 1.097 257 M CB -0.877 31.852 32.600 0.215 0.000 1.382 257 M HN 0.291 nan 8.290 nan 0.000 0.413 258 G N -0.959 107.602 108.800 -0.398 0.000 2.421 258 G HA2 -0.144 3.818 3.960 0.003 0.000 0.217 258 G HA3 -0.144 3.818 3.960 0.003 0.000 0.217 258 G C 1.293 175.935 174.900 -0.430 0.000 1.143 258 G CA 0.537 45.175 45.100 -0.770 0.000 0.784 258 G HN 0.607 nan 8.290 nan 0.000 0.541 259 E N 0.585 120.640 120.200 -0.242 0.000 2.333 259 E HA -0.057 4.295 4.350 0.003 0.000 0.200 259 E C 0.236 176.732 176.600 -0.174 0.000 1.010 259 E CA 1.150 57.449 56.400 -0.169 0.000 0.841 259 E CB -0.024 29.607 29.700 -0.115 0.000 0.757 259 E HN 0.754 nan 8.360 nan 0.000 0.508 276 E N 1.625 121.777 120.200 -0.080 0.000 2.561 276 E HA 0.213 4.565 4.350 0.003 0.000 0.254 276 E C 1.290 177.823 176.600 -0.111 0.000 1.213 276 E CA -0.050 56.297 56.400 -0.089 0.000 0.995 276 E CB 1.251 30.888 29.700 -0.105 0.000 1.233 276 E HN 0.155 nan 8.360 nan 0.000 0.556 277 V N -1.737 118.121 119.914 -0.094 0.000 2.295 277 V HA -0.193 3.929 4.120 0.003 0.000 0.246 277 V C 2.400 178.400 176.094 -0.156 0.000 1.049 277 V CA 1.970 64.226 62.300 -0.074 0.000 1.024 277 V CB -1.533 30.291 31.823 0.001 0.000 0.648 277 V HN 0.788 nan 8.190 nan 0.000 0.447 278 A N 1.002 123.658 122.820 -0.275 0.000 1.917 278 A HA -0.157 4.165 4.320 0.003 0.000 0.219 278 A C 2.247 179.429 177.584 -0.670 0.000 1.182 278 A CA 2.516 54.253 52.037 -0.500 0.000 0.633 278 A CB -0.796 17.787 19.000 -0.695 0.000 0.819 278 A HN 0.624 nan 8.150 nan 0.000 0.448 279 I N -1.563 118.648 120.570 -0.599 0.000 2.252 279 I HA -0.212 3.960 4.170 0.003 0.000 0.245 279 I C 2.725 178.760 176.117 -0.137 0.000 1.102 279 I CA 1.641 62.709 61.300 -0.387 0.000 1.385 279 I CB -0.313 37.547 38.000 -0.233 0.000 1.064 279 I HN 0.320 nan 8.210 nan 0.000 0.414 280 R N 1.151 121.579 120.500 -0.120 0.000 2.115 280 R HA -0.068 4.274 4.340 0.003 0.000 0.230 280 R C 2.249 178.521 176.300 -0.047 0.000 1.111 280 R CA 1.116 57.176 56.100 -0.066 0.000 0.976 280 R CB -0.043 30.223 30.300 -0.056 0.000 0.870 280 R HN 0.321 nan 8.270 nan 0.000 0.445 281 I N -0.168 120.379 120.570 -0.038 0.000 2.353 281 I HA -0.229 3.943 4.170 0.003 0.000 0.248 281 I C 1.932 178.089 176.117 0.067 0.000 1.119 281 I CA 0.769 62.082 61.300 0.020 0.000 1.417 281 I CB -0.257 37.766 38.000 0.038 0.000 1.078 281 I HN 0.176 nan 8.210 nan 0.000 0.421 282 F N 2.012 121.903 119.950 -0.099 0.000 2.146 282 F HA -0.195 4.334 4.527 0.003 0.000 0.298 282 F C 2.512 178.292 175.800 -0.034 0.000 1.096 282 F CA 1.574 59.551 58.000 -0.038 0.000 1.275 282 F CB -0.453 38.521 39.000 -0.043 0.000 1.008 282 F HN 0.039 nan 8.300 nan 0.000 0.480 283 Q N -0.159 119.501 119.800 -0.233 0.000 2.124 283 Q HA -0.103 4.239 4.340 0.003 0.000 0.202 283 Q C 2.473 178.297 176.000 -0.292 0.000 0.977 283 Q CA 1.284 56.869 55.803 -0.362 0.000 0.850 283 Q CB -0.756 27.886 28.738 -0.160 0.000 0.901 283 Q HN 0.581 nan 8.270 nan 0.000 0.429 284 G N 0.068 108.781 108.800 -0.145 0.000 2.448 284 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 284 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 284 G C 1.480 176.367 174.900 -0.021 0.000 1.135 284 G CA 0.616 45.678 45.100 -0.064 0.000 0.784 284 G HN 0.416 nan 8.290 nan 0.000 0.543 285 C N -0.144 119.115 119.300 -0.070 0.000 2.435 285 C HA 0.037 4.498 4.460 0.003 0.000 0.279 285 C C 2.875 177.797 174.990 -0.113 0.000 1.321 285 C CA 1.022 60.027 59.018 -0.022 0.000 1.752 285 C CB -0.564 27.230 27.740 0.089 0.000 1.959 285 C HN 0.404 nan 8.230 nan 0.000 0.500 286 Q N -0.559 119.049 119.800 -0.321 0.000 2.083 286 Q HA -0.097 4.245 4.340 0.003 0.000 0.198 286 Q C 1.940 177.805 176.000 -0.225 0.000 0.969 286 Q CA 1.459 57.009 55.803 -0.422 0.000 0.838 286 Q CB -0.790 27.409 28.738 -0.898 0.000 0.900 286 Q HN 0.829 nan 8.270 nan 0.000 0.436 287 F N 1.882 121.670 119.950 -0.271 0.000 2.095 287 F HA -0.258 4.271 4.527 0.003 0.000 0.298 287 F C 2.497 178.302 175.800 0.008 0.000 1.104 287 F CA 1.728 59.730 58.000 0.003 0.000 1.232 287 F CB 0.042 39.052 39.000 0.017 0.000 0.987 287 F HN -0.009 nan 8.300 nan 0.000 0.475 288 R N 0.626 121.246 120.500 0.200 0.000 2.115 288 R HA -0.086 4.255 4.340 0.003 0.000 0.230 288 R C 2.128 178.402 176.300 -0.043 0.000 1.111 288 R CA 1.914 58.070 56.100 0.095 0.000 0.976 288 R CB -1.070 29.300 30.300 0.117 0.000 0.870 288 R HN 0.281 nan 8.270 nan 0.000 0.445 289 S N -0.485 115.175 115.700 -0.068 0.000 2.356 289 S HA -0.090 4.382 4.470 0.003 0.000 0.223 289 S C 1.884 176.418 174.600 -0.110 0.000 1.032 289 S CA 1.348 59.480 58.200 -0.114 0.000 1.005 289 S CB -0.296 62.826 63.200 -0.131 0.000 0.867 289 S HN 0.163 nan 8.310 nan 0.000 0.449 290 V N 2.039 121.893 119.914 -0.099 0.000 2.392 290 V HA -0.206 3.916 4.120 0.003 0.000 0.249 290 V C 2.342 178.340 176.094 -0.161 0.000 1.059 290 V CA 1.688 63.926 62.300 -0.104 0.000 1.051 290 V CB -0.649 31.127 31.823 -0.078 0.000 0.658 290 V HN 0.506 nan 8.190 nan 0.000 0.455 291 E N 0.203 120.270 120.200 -0.222 0.000 2.028 291 E HA -0.196 4.156 4.350 0.003 0.000 0.191 291 E C 2.396 178.943 176.600 -0.089 0.000 0.988 291 E CA 1.276 57.570 56.400 -0.176 0.000 0.799 291 E CB -0.382 29.225 29.700 -0.156 0.000 0.755 291 E HN 0.586 nan 8.360 nan 0.000 0.447 292 A N 1.280 124.060 122.820 -0.067 0.000 1.917 292 A HA -0.207 4.114 4.320 0.003 0.000 0.219 292 A C 2.558 180.133 177.584 -0.015 0.000 1.182 292 A CA 1.601 53.624 52.037 -0.022 0.000 0.633 292 A CB -0.966 17.995 19.000 -0.065 0.000 0.819 292 A HN 0.134 nan 8.150 nan 0.000 0.448 293 V N 0.016 119.896 119.914 -0.056 0.000 2.324 293 V HA -0.316 3.806 4.120 0.003 0.000 0.250 293 V C 2.733 178.810 176.094 -0.030 0.000 1.060 293 V CA 2.237 64.512 62.300 -0.043 0.000 1.042 293 V CB -0.747 31.045 31.823 -0.052 0.000 0.650 293 V HN 0.577 nan 8.190 nan 0.000 0.450 294 Q N -0.400 119.371 119.800 -0.049 0.000 2.172 294 Q HA -0.158 4.184 4.340 0.003 0.000 0.200 294 Q C 2.209 178.167 176.000 -0.071 0.000 0.964 294 Q CA 1.326 57.095 55.803 -0.057 0.000 0.855 294 Q CB -0.238 28.456 28.738 -0.072 0.000 0.918 294 Q HN 0.739 nan 8.270 nan 0.000 0.444 295 E N 0.218 120.376 120.200 -0.069 0.000 2.072 295 E HA -0.087 4.265 4.350 0.003 0.000 0.191 295 E C 2.068 178.563 176.600 -0.175 0.000 0.985 295 E CA 0.677 56.975 56.400 -0.168 0.000 0.801 295 E CB -0.037 29.603 29.700 -0.100 0.000 0.750 295 E HN 0.308 nan 8.360 nan 0.000 0.452 296 I N 0.905 121.511 120.570 0.060 0.000 2.252 296 I HA -0.220 3.952 4.170 0.003 0.000 0.245 296 I C 2.370 178.517 176.117 0.051 0.000 1.102 296 I CA 1.006 62.409 61.300 0.171 0.000 1.385 296 I CB -0.416 37.680 38.000 0.160 0.000 1.064 296 I HN 0.075 nan 8.210 nan 0.000 0.414 297 T N 0.147 114.695 114.554 -0.009 0.000 2.684 297 T HA -0.267 4.085 4.350 0.003 0.000 0.267 297 T C 1.821 176.479 174.700 -0.070 0.000 1.036 297 T CA 1.819 63.896 62.100 -0.038 0.000 1.148 297 T CB -0.277 68.581 68.868 -0.017 0.000 0.863 297 T HN 0.448 nan 8.240 nan 0.000 0.436 298 E N -0.305 119.849 120.200 -0.076 0.000 2.051 298 E HA -0.188 4.164 4.350 0.003 0.000 0.192 298 E C 2.095 178.631 176.600 -0.106 0.000 0.991 298 E CA 1.061 57.405 56.400 -0.093 0.000 0.799 298 E CB -0.267 29.360 29.700 -0.123 0.000 0.748 298 E HN 0.606 nan 8.360 nan 0.000 0.449 299 Y N 0.999 121.152 120.300 -0.244 0.000 2.165 299 Y HA -0.238 4.313 4.550 0.003 0.000 0.286 299 Y C 2.064 177.870 175.900 -0.157 0.000 1.155 299 Y CA 1.781 59.757 58.100 -0.207 0.000 1.164 299 Y CB -0.719 37.621 38.460 -0.200 0.000 0.978 299 Y HN 0.146 nan 8.280 nan 0.000 0.513 300 A N 0.590 123.207 122.820 -0.338 0.000 1.917 300 A HA -0.255 4.067 4.320 0.003 0.000 0.219 300 A C 2.205 179.387 177.584 -0.670 0.000 1.182 300 A CA 2.138 53.765 52.037 -0.685 0.000 0.633 300 A CB -0.658 17.820 19.000 -0.869 0.000 0.819 300 A HN 0.559 nan 8.150 nan 0.000 0.448 301 K N 0.387 120.596 120.400 -0.319 0.000 2.360 301 K HA -0.097 4.225 4.320 0.003 0.000 0.201 301 K C 2.038 178.618 176.600 -0.033 0.000 1.046 301 K CA 1.343 57.610 56.287 -0.034 0.000 0.945 301 K CB -0.156 32.361 32.500 0.028 0.000 0.750 301 K HN 0.706 nan 8.250 nan 0.000 0.464 302 S N 0.505 116.115 115.700 -0.150 0.000 2.501 302 S HA 0.065 4.537 4.470 0.003 0.000 0.220 302 S C 0.866 175.483 174.600 0.029 0.000 0.997 302 S CA -0.234 57.943 58.200 -0.038 0.000 0.919 302 S CB -0.288 62.844 63.200 -0.114 0.000 0.778 302 S HN 0.098 nan 8.310 nan 0.000 0.523 303 I N 3.659 124.143 120.570 -0.143 0.000 2.581 303 I HA 0.165 4.337 4.170 0.003 0.000 0.285 303 I C -2.413 173.726 176.117 0.036 0.000 1.129 303 I CA -1.965 59.297 61.300 -0.064 0.000 1.397 303 I CB 0.086 38.009 38.000 -0.129 0.000 1.399 303 I HN -0.000 nan 8.210 nan 0.000 0.537 304 P HA -0.048 nan 4.420 nan 0.000 0.260 304 P C 0.905 178.226 177.300 0.035 0.000 1.172 304 P CA 0.959 64.044 63.100 -0.026 0.000 0.760 304 P CB 0.538 32.181 31.700 -0.096 0.000 0.773 305 G N 2.686 111.511 108.800 0.042 0.000 2.284 305 G HA2 -0.383 3.579 3.960 0.003 0.000 0.230 305 G HA3 -0.383 3.579 3.960 0.003 0.000 0.230 305 G C 0.920 175.859 174.900 0.066 0.000 1.021 305 G CA 0.206 45.331 45.100 0.043 0.000 0.619 305 G HN 0.488 nan 8.290 nan 0.000 0.510 306 F N 2.384 122.320 119.950 -0.022 0.000 2.069 306 F HA -0.086 4.443 4.527 0.003 0.000 0.298 306 F C 2.854 178.645 175.800 -0.015 0.000 1.113 306 F CA 3.478 61.467 58.000 -0.018 0.000 1.214 306 F CB -0.364 38.618 39.000 -0.029 0.000 0.978 306 F HN 0.499 nan 8.300 nan 0.000 0.474 307 V N -1.248 118.705 119.914 0.064 0.000 2.626 307 V HA -0.217 3.904 4.120 0.003 0.000 0.252 307 V C 1.672 177.708 176.094 -0.096 0.000 1.067 307 V CA 2.054 64.337 62.300 -0.027 0.000 1.081 307 V CB -1.152 30.707 31.823 0.060 0.000 0.686 307 V HN 0.398 nan 8.190 nan 0.000 0.468 308 N N 0.892 119.547 118.700 -0.076 0.000 2.571 308 N HA 0.161 4.903 4.740 0.003 0.000 0.189 308 N C 0.577 176.025 175.510 -0.104 0.000 1.154 308 N CA 0.422 53.430 53.050 -0.070 0.000 0.907 308 N CB -0.133 38.330 38.487 -0.041 0.000 0.977 308 N HN 0.504 nan 8.380 nan 0.000 0.449 309 L N 0.719 121.834 121.223 -0.180 0.000 2.439 309 L HA 0.122 4.464 4.340 0.003 0.000 0.261 309 L C 1.047 177.815 176.870 -0.170 0.000 1.153 309 L CA -0.668 54.058 54.840 -0.191 0.000 0.808 309 L CB 0.570 42.450 42.059 -0.298 0.000 1.126 309 L HN 0.036 nan 8.230 nan 0.000 0.460 310 D N 1.199 121.525 120.400 -0.123 0.000 2.583 310 D HA -0.072 4.570 4.640 0.003 0.000 0.232 310 D C 1.088 177.321 176.300 -0.112 0.000 1.128 310 D CA 0.217 54.162 54.000 -0.092 0.000 0.859 310 D CB 0.953 41.714 40.800 -0.065 0.000 1.169 310 D HN 0.415 nan 8.370 nan 0.000 0.481 311 L N 3.990 125.163 121.223 -0.084 0.000 2.079 311 L HA -0.226 4.116 4.340 0.003 0.000 0.210 311 L C 2.300 179.137 176.870 -0.055 0.000 1.081 311 L CA 0.844 55.640 54.840 -0.075 0.000 0.752 311 L CB -0.513 41.520 42.059 -0.045 0.000 0.896 311 L HN 0.504 nan 8.230 nan 0.000 0.433 312 N N -0.005 118.672 118.700 -0.038 0.000 2.166 312 N HA -0.182 4.560 4.740 0.003 0.000 0.186 312 N C 1.354 176.857 175.510 -0.011 0.000 1.019 312 N CA 1.500 54.541 53.050 -0.016 0.000 0.856 312 N CB -0.253 38.229 38.487 -0.008 0.000 0.993 312 N HN 0.358 nan 8.380 nan 0.000 0.426 313 D N 1.131 121.509 120.400 -0.037 0.000 2.178 313 D HA -0.070 4.572 4.640 0.003 0.000 0.202 313 D C 1.982 178.253 176.300 -0.047 0.000 0.974 313 D CA 0.694 54.674 54.000 -0.033 0.000 0.841 313 D CB -0.094 40.670 40.800 -0.060 0.000 0.953 313 D HN 0.365 nan 8.370 nan 0.000 0.478 314 Q N -0.035 119.688 119.800 -0.128 0.000 2.079 314 Q HA -0.074 4.268 4.340 0.003 0.000 0.200 314 Q C 2.277 178.331 176.000 0.090 0.000 0.974 314 Q CA 0.788 56.497 55.803 -0.156 0.000 0.840 314 Q CB 0.099 28.668 28.738 -0.281 0.000 0.898 314 Q HN 0.150 nan 8.270 nan 0.000 0.430 315 V N 0.501 120.445 119.914 0.049 0.000 2.427 315 V HA -0.243 3.879 4.120 0.003 0.000 0.248 315 V C 2.137 178.276 176.094 0.075 0.000 1.051 315 V CA 2.051 64.390 62.300 0.064 0.000 1.048 315 V CB -0.660 31.180 31.823 0.028 0.000 0.666 315 V HN 0.436 nan 8.190 nan 0.000 0.456 316 T N 0.425 115.036 114.554 0.094 0.000 2.708 316 T HA -0.119 4.233 4.350 0.003 0.000 0.266 316 T C 1.893 176.737 174.700 0.240 0.000 1.037 316 T CA 1.539 63.742 62.100 0.171 0.000 1.146 316 T CB -0.281 68.692 68.868 0.175 0.000 0.865 316 T HN 0.287 nan 8.240 nan 0.000 0.435 317 L N 0.308 121.653 121.223 0.204 0.000 2.012 317 L HA -0.115 4.227 4.340 0.003 0.000 0.210 317 L C 2.484 179.475 176.870 0.202 0.000 1.073 317 L CA 0.897 55.875 54.840 0.229 0.000 0.748 317 L CB -0.628 41.604 42.059 0.287 0.000 0.891 317 L HN 0.214 nan 8.230 nan 0.000 0.431 318 L N 0.194 121.531 121.223 0.190 0.000 2.017 318 L HA -0.233 4.109 4.340 0.003 0.000 0.208 318 L C 2.590 179.487 176.870 0.045 0.000 1.073 318 L CA 1.731 56.639 54.840 0.113 0.000 0.745 318 L CB -1.007 41.122 42.059 0.116 0.000 0.894 318 L HN 0.243 nan 8.230 nan 0.000 0.432 319 K N -1.498 118.898 120.400 -0.007 0.000 2.074 319 K HA -0.241 4.081 4.320 0.003 0.000 0.209 319 K C 2.065 178.510 176.600 -0.258 0.000 1.048 319 K CA 1.900 58.085 56.287 -0.170 0.000 0.926 319 K CB -0.209 32.102 32.500 -0.314 0.000 0.713 319 K HN 0.257 nan 8.250 nan 0.000 0.444 320 Y N -0.931 119.388 120.300 0.032 0.000 2.503 320 Y HA 0.175 4.728 4.550 0.004 0.000 0.278 320 Y C 2.259 178.169 175.900 0.017 0.000 1.111 320 Y CA 0.756 58.864 58.100 0.013 0.000 1.270 320 Y CB 0.094 38.557 38.460 0.005 0.000 1.063 320 Y HN 0.188 nan 8.280 nan 0.000 0.548 321 G N -0.234 108.653 108.800 0.146 0.000 2.494 321 G HA2 -0.120 3.842 3.960 0.003 0.000 0.216 321 G HA3 -0.120 3.842 3.960 0.003 0.000 0.216 321 G C 1.705 176.621 174.900 0.026 0.000 1.140 321 G CA 0.977 46.124 45.100 0.078 0.000 0.801 321 G HN 0.310 nan 8.290 nan 0.000 0.536 322 V N -1.127 118.801 119.914 0.023 0.000 2.392 322 V HA -0.236 3.886 4.120 0.003 0.000 0.249 322 V C 2.321 178.337 176.094 -0.131 0.000 1.059 322 V CA 2.375 64.652 62.300 -0.038 0.000 1.051 322 V CB -1.144 30.659 31.823 -0.034 0.000 0.658 322 V HN 0.324 nan 8.190 nan 0.000 0.455 323 H N 0.896 119.851 119.070 -0.192 0.000 2.353 323 H HA -0.025 4.533 4.556 0.003 0.000 0.300 323 H C 2.427 177.527 175.328 -0.380 0.000 1.090 323 H CA 2.199 58.044 56.048 -0.339 0.000 1.327 323 H CB -0.166 29.487 29.762 -0.182 0.000 1.383 323 H HN 0.576 nan 8.280 nan 0.000 0.508 324 E N -0.140 120.019 120.200 -0.069 0.000 2.110 324 E HA -0.129 4.223 4.350 0.003 0.000 0.193 324 E C 2.057 178.563 176.600 -0.157 0.000 0.988 324 E CA 1.129 57.473 56.400 -0.093 0.000 0.804 324 E CB 0.004 29.668 29.700 -0.059 0.000 0.745 324 E HN 0.475 nan 8.360 nan 0.000 0.458 325 I N 0.740 121.212 120.570 -0.163 0.000 2.353 325 I HA -0.223 3.949 4.170 0.003 0.000 0.248 325 I C 2.314 178.301 176.117 -0.217 0.000 1.119 325 I CA 0.781 61.985 61.300 -0.160 0.000 1.417 325 I CB -0.160 37.773 38.000 -0.111 0.000 1.078 325 I HN 0.104 nan 8.210 nan 0.000 0.421 326 I N 0.029 120.400 120.570 -0.331 0.000 2.163 326 I HA -0.328 3.844 4.170 0.003 0.000 0.243 326 I C 2.424 178.335 176.117 -0.344 0.000 1.085 326 I CA 1.717 62.770 61.300 -0.412 0.000 1.347 326 I CB -0.382 37.227 38.000 -0.651 0.000 1.044 326 I HN 0.169 nan 8.210 nan 0.000 0.408 327 Y N 0.614 120.778 120.300 -0.226 0.000 2.373 327 Y HA -0.149 4.403 4.550 0.003 0.000 0.293 327 Y C 2.808 178.617 175.900 -0.152 0.000 1.129 327 Y CA 0.884 58.843 58.100 -0.234 0.000 1.226 327 Y CB -1.453 36.793 38.460 -0.357 0.000 1.000 327 Y HN 0.132 nan 8.280 nan 0.000 0.549 328 T N -0.123 114.407 114.554 -0.039 0.000 2.701 328 T HA -0.177 4.175 4.350 0.003 0.000 0.263 328 T C 2.023 176.728 174.700 0.009 0.000 1.040 328 T CA 1.567 63.635 62.100 -0.053 0.000 1.147 328 T CB -0.288 68.578 68.868 -0.003 0.000 0.865 328 T HN 0.256 nan 8.240 nan 0.000 0.426 329 M N 0.346 119.923 119.600 -0.039 0.000 2.296 329 M HA 0.044 4.526 4.480 0.003 0.000 0.265 329 M C 2.171 178.462 176.300 -0.015 0.000 1.064 329 M CA 0.864 56.130 55.300 -0.058 0.000 1.109 329 M CB -0.363 32.092 32.600 -0.241 0.000 1.396 329 M HN 0.144 nan 8.290 nan 0.000 0.430 330 L N 0.773 121.992 121.223 -0.007 0.000 2.191 330 L HA -0.045 4.297 4.340 0.003 0.000 0.212 330 L C 2.513 179.414 176.870 0.052 0.000 1.103 330 L CA 1.652 56.501 54.840 0.015 0.000 0.769 330 L CB -0.706 41.372 42.059 0.031 0.000 0.908 330 L HN 0.194 nan 8.230 nan 0.000 0.438 331 A N -1.597 121.284 122.820 0.102 0.000 1.933 331 A HA -0.192 4.130 4.320 0.003 0.000 0.218 331 A C 2.382 180.056 177.584 0.150 0.000 1.175 331 A CA 1.849 53.970 52.037 0.141 0.000 0.628 331 A CB -0.851 18.275 19.000 0.210 0.000 0.814 331 A HN 0.491 nan 8.150 nan 0.000 0.444 332 S N -0.644 115.145 115.700 0.148 0.000 2.440 332 S HA -0.076 4.396 4.470 0.003 0.000 0.238 332 S C 1.104 175.774 174.600 0.116 0.000 1.010 332 S CA 1.176 59.457 58.200 0.135 0.000 0.972 332 S CB -0.183 63.090 63.200 0.122 0.000 0.774 332 S HN 0.365 nan 8.310 nan 0.000 0.501 333 L N 0.089 121.375 121.223 0.104 0.000 2.667 333 L HA 0.426 4.768 4.340 0.003 0.000 0.232 333 L C 0.194 177.161 176.870 0.161 0.000 1.138 333 L CA 0.575 55.488 54.840 0.121 0.000 0.921 333 L CB -0.617 41.496 42.059 0.091 0.000 1.180 333 L HN 0.242 nan 8.230 nan 0.000 0.487 334 M N -0.268 119.426 119.600 0.156 0.000 2.724 334 M HA 0.452 4.934 4.480 0.003 0.000 0.310 334 M C -0.512 175.932 176.300 0.240 0.000 1.217 334 M CA -0.605 54.823 55.300 0.214 0.000 0.894 334 M CB 2.182 34.865 32.600 0.137 0.000 1.719 334 M HN 0.107 nan 8.290 nan 0.000 0.479 335 N N -0.452 118.435 118.700 0.312 0.000 2.902 335 N HA 0.321 5.063 4.740 0.003 0.000 0.268 335 N C -0.477 175.191 175.510 0.264 0.000 1.450 335 N CA -1.121 52.074 53.050 0.241 0.000 0.819 335 N CB 0.525 39.138 38.487 0.210 0.000 1.540 335 N HN 0.625 nan 8.380 nan 0.000 0.545 336 K N -1.454 119.048 120.400 0.169 0.000 2.442 336 K HA -0.068 4.254 4.320 0.003 0.000 0.199 336 K C -0.511 176.114 176.600 0.042 0.000 1.044 336 K CA 1.393 57.748 56.287 0.113 0.000 0.941 336 K CB -0.193 32.346 32.500 0.065 0.000 0.759 336 K HN 0.457 nan 8.250 nan 0.000 0.472 337 D N 0.385 120.855 120.400 0.116 0.000 2.407 337 D HA 0.160 4.802 4.640 0.003 0.000 0.208 337 D C 0.689 177.068 176.300 0.131 0.000 1.083 337 D CA 0.581 54.638 54.000 0.096 0.000 0.844 337 D CB 1.272 42.172 40.800 0.167 0.000 0.967 337 D HN 0.423 nan 8.370 nan 0.000 0.506 338 G N -0.108 108.837 108.800 0.243 0.000 2.320 338 G HA2 0.361 4.322 3.960 0.003 0.000 0.296 338 G HA3 0.361 4.322 3.960 0.003 0.000 0.296 338 G C -2.135 172.849 174.900 0.141 0.000 1.306 338 G CA -0.405 44.691 45.100 -0.007 0.000 0.836 338 G HN 0.023 nan 8.290 nan 0.000 0.517 339 V N 0.143 119.919 119.914 -0.230 0.000 2.789 339 V HA 0.744 4.866 4.120 0.003 0.000 0.311 339 V C -0.414 175.640 176.094 -0.067 0.000 1.073 339 V CA -0.917 61.372 62.300 -0.018 0.000 0.921 339 V CB 1.567 33.393 31.823 0.004 0.000 1.009 339 V HN 0.794 nan 8.190 nan 0.000 0.426 340 L N 6.887 128.207 121.223 0.162 0.000 2.397 340 L HA 0.539 4.881 4.340 0.003 0.000 0.271 340 L C 0.121 177.066 176.870 0.125 0.000 1.148 340 L CA -0.087 54.885 54.840 0.220 0.000 0.825 340 L CB 1.145 43.343 42.059 0.232 0.000 1.117 340 L HN 0.710 nan 8.230 nan 0.000 0.456 341 I N -0.733 119.915 120.570 0.130 0.000 3.145 341 I HA 0.487 4.659 4.170 0.003 0.000 0.313 341 I C 0.286 176.461 176.117 0.097 0.000 1.122 341 I CA -0.905 60.454 61.300 0.098 0.000 0.987 341 I CB 2.105 40.159 38.000 0.089 0.000 1.236 341 I HN 0.711 nan 8.210 nan 0.000 0.453 342 S N 0.536 116.283 115.700 0.078 0.000 3.405 342 S HA -0.264 4.208 4.470 0.003 0.000 0.373 342 S C 0.386 175.028 174.600 0.071 0.000 0.939 342 S CA 1.326 59.567 58.200 0.069 0.000 1.295 342 S CB -1.923 61.306 63.200 0.049 0.000 0.919 342 S HN 1.265 nan 8.310 nan 0.000 0.535 343 E N -0.460 119.783 120.200 0.072 0.000 2.360 343 E HA -0.232 4.120 4.350 0.003 0.000 0.238 343 E C 1.203 177.849 176.600 0.076 0.000 1.186 343 E CA 1.295 57.734 56.400 0.066 0.000 0.719 343 E CB -1.568 28.165 29.700 0.055 0.000 1.236 343 E HN 2.390 nan 8.360 nan 0.000 0.386 344 G N -0.723 108.135 108.800 0.096 0.000 2.179 344 G HA2 -0.420 3.542 3.960 0.003 0.000 0.260 344 G HA3 -0.420 3.542 3.960 0.003 0.000 0.260 344 G C 0.617 175.589 174.900 0.121 0.000 0.977 344 G CA 0.584 45.752 45.100 0.114 0.000 0.641 344 G HN 0.484 nan 8.290 nan 0.000 0.533 345 Q N -0.110 119.756 119.800 0.109 0.000 2.224 345 Q HA 0.241 4.583 4.340 0.003 0.000 0.203 345 Q C 1.635 177.736 176.000 0.168 0.000 0.970 345 Q CA 1.075 56.946 55.803 0.113 0.000 0.865 345 Q CB 0.125 28.911 28.738 0.080 0.000 0.922 345 Q HN 0.692 nan 8.270 nan 0.000 0.445 346 G N -0.611 108.302 108.800 0.188 0.000 2.816 346 G HA2 0.538 4.500 3.960 0.003 0.000 0.288 346 G HA3 0.538 4.500 3.960 0.003 0.000 0.288 346 G C -1.898 173.195 174.900 0.322 0.000 1.334 346 G CA -0.537 44.720 45.100 0.262 0.000 0.978 346 G HN 0.099 nan 8.290 nan 0.000 0.493 347 F N 0.370 120.411 119.950 0.151 0.000 2.730 347 F HA 0.611 5.139 4.527 0.003 0.000 0.335 347 F C -0.575 175.315 175.800 0.150 0.000 1.212 347 F CA -0.880 57.201 58.000 0.135 0.000 1.016 347 F CB 1.994 41.055 39.000 0.102 0.000 1.290 347 F HN 0.423 nan 8.300 nan 0.000 0.495 348 M N 5.841 125.261 119.600 -0.300 0.000 2.157 348 M HA 0.358 4.840 4.480 0.003 0.000 0.354 348 M C -0.006 176.103 176.300 -0.319 0.000 1.170 348 M CA -0.460 54.763 55.300 -0.129 0.000 1.060 348 M CB 1.363 34.001 32.600 0.063 0.000 1.615 348 M HN 0.759 nan 8.290 nan 0.000 0.460 349 T N 1.106 115.623 114.554 -0.061 0.000 2.913 349 T HA 0.233 4.585 4.350 0.003 0.000 0.297 349 T C 0.954 175.665 174.700 0.018 0.000 1.029 349 T CA -0.494 61.595 62.100 -0.019 0.000 1.104 349 T CB 1.074 70.044 68.868 0.171 0.000 0.964 349 T HN 0.922 nan 8.240 nan 0.000 0.532 350 R N 0.752 121.154 120.500 -0.164 0.000 2.105 350 R HA -0.136 4.206 4.340 0.003 0.000 0.239 350 R C 2.084 178.266 176.300 -0.197 0.000 1.135 350 R CA 1.694 57.509 56.100 -0.475 0.000 0.967 350 R CB -0.239 29.506 30.300 -0.925 0.000 0.861 350 R HN 0.823 nan 8.270 nan 0.000 0.442 351 E N -0.164 120.001 120.200 -0.058 0.000 2.046 351 E HA -0.162 4.190 4.350 0.003 0.000 0.190 351 E C 1.495 178.146 176.600 0.085 0.000 0.982 351 E CA 1.151 57.559 56.400 0.013 0.000 0.800 351 E CB -0.377 29.353 29.700 0.051 0.000 0.756 351 E HN 0.345 nan 8.360 nan 0.000 0.449 352 F N 0.688 120.650 119.950 0.022 0.000 2.126 352 F HA -0.147 4.382 4.527 0.003 0.000 0.299 352 F C 1.723 177.551 175.800 0.046 0.000 1.096 352 F CA 1.349 59.372 58.000 0.039 0.000 1.255 352 F CB -0.291 38.736 39.000 0.044 0.000 0.997 352 F HN 0.035 nan 8.300 nan 0.000 0.479 353 L N 0.123 121.305 121.223 -0.069 0.000 2.141 353 L HA -0.207 4.135 4.340 0.003 0.000 0.209 353 L C 2.546 179.372 176.870 -0.073 0.000 1.094 353 L CA 1.575 56.357 54.840 -0.096 0.000 0.763 353 L CB -0.632 41.528 42.059 0.169 0.000 0.908 353 L HN 0.124 nan 8.230 nan 0.000 0.437 354 K N -0.122 120.256 120.400 -0.036 0.000 2.296 354 K HA -0.104 4.217 4.320 0.003 0.000 0.200 354 K C 2.197 178.771 176.600 -0.043 0.000 1.048 354 K CA 1.173 57.452 56.287 -0.013 0.000 0.966 354 K CB 0.144 32.638 32.500 -0.010 0.000 0.754 354 K HN 0.308 nan 8.250 nan 0.000 0.466 355 S N 0.397 116.041 115.700 -0.093 0.000 2.522 355 S HA 0.035 4.507 4.470 0.003 0.000 0.227 355 S C 0.837 175.366 174.600 -0.117 0.000 0.986 355 S CA -0.220 57.932 58.200 -0.080 0.000 0.929 355 S CB -0.435 62.738 63.200 -0.045 0.000 0.769 355 S HN 0.156 nan 8.310 nan 0.000 0.529 356 L N 2.840 123.950 121.223 -0.188 0.000 2.514 356 L HA 0.148 4.490 4.340 0.003 0.000 0.280 356 L C 0.809 177.658 176.870 -0.035 0.000 1.223 356 L CA -0.425 54.323 54.840 -0.152 0.000 0.864 356 L CB 0.146 42.116 42.059 -0.148 0.000 1.118 356 L HN 0.384 nan 8.230 nan 0.000 0.494 357 R N 2.938 123.432 120.500 -0.010 0.000 2.679 357 R HA 0.123 4.465 4.340 0.003 0.000 0.268 357 R C -0.107 176.247 176.300 0.090 0.000 1.044 357 R CA -0.484 55.636 56.100 0.033 0.000 1.105 357 R CB 0.235 30.552 30.300 0.029 0.000 0.989 357 R HN 0.452 nan 8.270 nan 0.000 0.447 358 K N 2.930 123.353 120.400 0.039 0.000 2.485 358 K HA 0.004 4.326 4.320 0.003 0.000 0.277 358 K C -1.604 174.974 176.600 -0.037 0.000 0.990 358 K CA -0.882 55.400 56.287 -0.008 0.000 0.994 358 K CB 0.492 32.977 32.500 -0.025 0.000 0.906 358 K HN 0.658 nan 8.250 nan 0.000 0.488 359 P HA 0.074 nan 4.420 nan 0.000 0.266 359 P C 0.229 177.314 177.300 -0.358 0.000 1.381 359 P CA 0.069 62.995 63.100 -0.289 0.000 0.940 359 P CB 0.063 31.555 31.700 -0.347 0.000 1.435 360 F N 0.678 120.507 119.950 -0.201 0.000 2.407 360 F HA 0.119 4.648 4.527 0.003 0.000 0.299 360 F C 2.463 178.204 175.800 -0.098 0.000 1.097 360 F CA 1.338 59.171 58.000 -0.278 0.000 1.422 360 F CB -1.038 37.780 39.000 -0.304 0.000 1.067 360 F HN 0.019 nan 8.300 nan 0.000 0.539 361 G N -1.084 107.770 108.800 0.091 0.000 2.813 361 G HA2 -0.082 3.879 3.960 0.003 0.000 0.209 361 G HA3 -0.082 3.879 3.960 0.003 0.000 0.209 361 G C 0.923 175.878 174.900 0.091 0.000 1.150 361 G CA 0.359 45.498 45.100 0.065 0.000 0.785 361 G HN 0.242 nan 8.290 nan 0.000 0.535 362 D N -0.600 119.865 120.400 0.108 0.000 2.431 362 D HA 0.132 4.774 4.640 0.003 0.000 0.213 362 D C 1.044 177.456 176.300 0.185 0.000 1.130 362 D CA -0.478 53.589 54.000 0.111 0.000 0.834 362 D CB 0.337 41.169 40.800 0.054 0.000 0.985 362 D HN 0.159 nan 8.370 nan 0.000 0.504 363 F N 1.309 121.270 119.950 0.018 0.000 2.074 363 F HA -0.050 4.479 4.527 0.004 0.000 0.293 363 F C 2.191 178.035 175.800 0.073 0.000 1.116 363 F CA 1.072 59.101 58.000 0.048 0.000 1.212 363 F CB 0.061 39.114 39.000 0.089 0.000 0.998 363 F HN -0.141 nan 8.300 nan 0.000 0.471 364 M N -0.683 119.085 119.600 0.281 0.000 2.447 364 M HA -0.037 4.445 4.480 0.003 0.000 0.264 364 M C 1.899 178.345 176.300 0.244 0.000 1.095 364 M CA 0.741 56.141 55.300 0.168 0.000 1.125 364 M CB -1.001 31.758 32.600 0.265 0.000 1.389 364 M HN 0.067 nan 8.290 nan 0.000 0.459 365 E N 1.601 121.971 120.200 0.283 0.000 2.070 365 E HA -0.145 4.207 4.350 0.003 0.000 0.197 365 E C -0.861 175.859 176.600 0.200 0.000 1.004 365 E CA 1.866 58.439 56.400 0.288 0.000 0.805 365 E CB -1.248 28.543 29.700 0.152 0.000 0.744 365 E HN 0.261 nan 8.360 nan 0.000 0.451 366 P HA -0.108 nan 4.420 nan 0.000 0.223 366 P C 0.692 177.986 177.300 -0.011 0.000 1.151 366 P CA 1.260 64.370 63.100 0.017 0.000 0.787 366 P CB 0.166 31.832 31.700 -0.056 0.000 0.788 367 K N -0.626 119.716 120.400 -0.097 0.000 2.062 367 K HA 0.014 4.336 4.320 0.003 0.000 0.205 367 K C 1.878 178.460 176.600 -0.031 0.000 1.051 367 K CA 1.136 57.320 56.287 -0.172 0.000 0.941 367 K CB -1.181 31.095 32.500 -0.374 0.000 0.719 367 K HN 0.065 nan 8.250 nan 0.000 0.440 368 F N 1.752 121.734 119.950 0.052 0.000 2.134 368 F HA -0.154 4.374 4.527 0.003 0.000 0.299 368 F C 1.989 177.829 175.800 0.066 0.000 1.097 368 F CA 1.416 59.455 58.000 0.064 0.000 1.264 368 F CB -0.323 38.707 39.000 0.050 0.000 1.001 368 F HN 0.129 nan 8.300 nan 0.000 0.479 369 E N -0.713 119.641 120.200 0.256 0.000 2.077 369 E HA -0.242 4.109 4.350 0.003 0.000 0.193 369 E C 2.080 178.767 176.600 0.145 0.000 0.989 369 E CA 1.400 57.900 56.400 0.166 0.000 0.800 369 E CB -0.471 29.308 29.700 0.133 0.000 0.746 369 E HN 0.432 nan 8.360 nan 0.000 0.452 370 F N 1.685 121.657 119.950 0.036 0.000 2.113 370 F HA -0.119 4.409 4.527 0.003 0.000 0.297 370 F C 2.215 178.067 175.800 0.087 0.000 1.103 370 F CA 1.354 59.370 58.000 0.028 0.000 1.248 370 F CB -0.436 38.533 39.000 -0.052 0.000 0.999 370 F HN -0.071 nan 8.300 nan 0.000 0.475 371 A N 0.311 123.104 122.820 -0.046 0.000 1.883 371 A HA -0.168 4.154 4.320 0.003 0.000 0.217 371 A C 2.353 179.914 177.584 -0.038 0.000 1.186 371 A CA 2.249 54.249 52.037 -0.061 0.000 0.624 371 A CB -1.511 17.538 19.000 0.082 0.000 0.822 371 A HN 0.301 nan 8.150 nan 0.000 0.444 372 V N 0.049 119.980 119.914 0.030 0.000 2.282 372 V HA -0.337 3.785 4.120 0.003 0.000 0.249 372 V C 2.535 178.609 176.094 -0.034 0.000 1.057 372 V CA 2.624 64.941 62.300 0.029 0.000 1.032 372 V CB -0.676 31.184 31.823 0.061 0.000 0.645 372 V HN 0.595 nan 8.190 nan 0.000 0.447 373 K N -1.161 119.196 120.400 -0.072 0.000 2.031 373 K HA -0.116 4.206 4.320 0.003 0.000 0.205 373 K C 2.084 178.591 176.600 -0.154 0.000 1.049 373 K CA 1.560 57.790 56.287 -0.095 0.000 0.939 373 K CB -0.350 32.109 32.500 -0.068 0.000 0.717 373 K HN 0.381 nan 8.250 nan 0.000 0.438 374 F N 2.866 122.532 119.950 -0.472 0.000 2.126 374 F HA -0.199 4.330 4.527 0.003 0.000 0.299 374 F C 1.625 177.260 175.800 -0.275 0.000 1.096 374 F CA 1.467 59.171 58.000 -0.494 0.000 1.255 374 F CB -0.174 38.302 39.000 -0.873 0.000 0.997 374 F HN 0.032 nan 8.300 nan 0.000 0.479 375 N N 0.524 119.144 118.700 -0.133 0.000 2.453 375 N HA -0.072 4.670 4.740 0.003 0.000 0.183 375 N C 1.777 177.188 175.510 -0.165 0.000 1.041 375 N CA 0.984 53.954 53.050 -0.133 0.000 0.900 375 N CB -0.584 37.899 38.487 -0.007 0.000 0.961 375 N HN 0.385 nan 8.380 nan 0.000 0.443 376 A N 0.322 123.045 122.820 -0.162 0.000 2.172 376 A HA 0.025 4.347 4.320 0.003 0.000 0.216 376 A C 2.021 179.496 177.584 -0.182 0.000 1.154 376 A CA 0.487 52.444 52.037 -0.133 0.000 0.701 376 A CB -0.421 18.518 19.000 -0.102 0.000 0.789 376 A HN 0.226 nan 8.150 nan 0.000 0.465 377 L N -1.252 119.795 121.223 -0.294 0.000 2.492 377 L HA 0.003 4.345 4.340 0.003 0.000 0.223 377 L C 0.338 177.028 176.870 -0.300 0.000 1.132 377 L CA 0.431 55.065 54.840 -0.343 0.000 0.850 377 L CB -0.524 41.219 42.059 -0.526 0.000 0.966 377 L HN 0.457 nan 8.230 nan 0.000 0.454 378 E N 0.391 120.453 120.200 -0.230 0.000 2.360 378 E HA -0.219 4.133 4.350 0.003 0.000 0.238 378 E C -0.397 176.152 176.600 -0.085 0.000 1.186 378 E CA -0.103 56.226 56.400 -0.118 0.000 0.719 378 E CB -1.043 28.631 29.700 -0.044 0.000 1.236 378 E HN 0.126 nan 8.360 nan 0.000 0.386 379 L N 1.287 122.395 121.223 -0.192 0.000 2.452 379 L HA 0.211 4.552 4.340 0.003 0.000 0.267 379 L C 0.873 177.744 176.870 0.002 0.000 1.188 379 L CA 0.433 55.201 54.840 -0.121 0.000 0.821 379 L CB 0.498 42.410 42.059 -0.246 0.000 1.102 379 L HN 0.188 nan 8.230 nan 0.000 0.470 380 D N -1.141 119.293 120.400 0.057 0.000 2.467 380 D HA 0.239 4.881 4.640 0.003 0.000 0.245 380 D C 0.377 176.700 176.300 0.037 0.000 1.038 380 D CA -0.585 53.445 54.000 0.051 0.000 1.038 380 D CB 0.537 41.355 40.800 0.031 0.000 1.278 380 D HN 0.377 nan 8.370 nan 0.000 0.564 381 D N -0.217 120.227 120.400 0.074 0.000 2.133 381 D HA -0.231 4.411 4.640 0.003 0.000 0.192 381 D C 1.955 178.200 176.300 -0.091 0.000 1.001 381 D CA 2.419 56.433 54.000 0.023 0.000 0.844 381 D CB -0.330 40.655 40.800 0.308 0.000 0.944 381 D HN 0.528 nan 8.370 nan 0.000 0.447 382 S N 0.783 116.469 115.700 -0.023 0.000 2.399 382 S HA -0.163 4.309 4.470 0.003 0.000 0.231 382 S C 1.502 176.082 174.600 -0.033 0.000 1.022 382 S CA 1.087 59.232 58.200 -0.092 0.000 0.983 382 S CB -0.101 62.888 63.200 -0.352 0.000 0.803 382 S HN 0.119 nan 8.310 nan 0.000 0.480 383 D N 2.047 122.441 120.400 -0.011 0.000 2.103 383 D HA 0.058 4.700 4.640 0.003 0.000 0.199 383 D C 2.091 178.437 176.300 0.077 0.000 0.978 383 D CA 0.988 55.015 54.000 0.045 0.000 0.829 383 D CB -0.443 40.389 40.800 0.054 0.000 0.981 383 D HN 0.371 nan 8.370 nan 0.000 0.464 384 L N 1.047 122.291 121.223 0.034 0.000 2.131 384 L HA -0.142 4.199 4.340 0.003 0.000 0.210 384 L C 2.615 179.515 176.870 0.049 0.000 1.092 384 L CA 0.897 55.811 54.840 0.123 0.000 0.759 384 L CB -0.491 41.630 42.059 0.103 0.000 0.903 384 L HN -0.035 nan 8.230 nan 0.000 0.435 385 A N 0.740 123.424 122.820 -0.228 0.000 1.917 385 A HA -0.215 4.107 4.320 0.003 0.000 0.219 385 A C 2.188 179.898 177.584 0.211 0.000 1.182 385 A CA 1.865 53.826 52.037 -0.127 0.000 0.633 385 A CB -0.647 18.273 19.000 -0.133 0.000 0.819 385 A HN 0.408 nan 8.150 nan 0.000 0.448 386 I N -2.325 118.367 120.570 0.202 0.000 2.286 386 I HA -0.139 4.032 4.170 0.003 0.000 0.245 386 I C 2.353 178.641 176.117 0.285 0.000 1.104 386 I CA 1.230 62.676 61.300 0.244 0.000 1.397 386 I CB -0.504 37.619 38.000 0.204 0.000 1.072 386 I HN 0.367 nan 8.210 nan 0.000 0.417 387 F N 2.324 122.365 119.950 0.153 0.000 2.091 387 F HA -0.246 4.283 4.527 0.002 0.000 0.299 387 F C 2.294 178.194 175.800 0.166 0.000 1.103 387 F CA 1.609 59.709 58.000 0.167 0.000 1.228 387 F CB -0.445 38.662 39.000 0.179 0.000 0.984 387 F HN -0.098 nan 8.300 nan 0.000 0.477 388 I N 0.080 120.684 120.570 0.057 0.000 2.264 388 I HA -0.325 3.846 4.170 0.003 0.000 0.248 388 I C 2.639 178.801 176.117 0.075 0.000 1.111 388 I CA 1.226 62.513 61.300 -0.021 0.000 1.382 388 I CB -0.886 37.175 38.000 0.102 0.000 1.060 388 I HN 0.254 nan 8.210 nan 0.000 0.418 389 A N 0.219 123.167 122.820 0.214 0.000 1.933 389 A HA -0.138 4.184 4.320 0.003 0.000 0.218 389 A C 2.426 180.058 177.584 0.079 0.000 1.175 389 A CA 1.519 53.663 52.037 0.179 0.000 0.628 389 A CB -0.878 18.243 19.000 0.201 0.000 0.814 389 A HN 0.238 nan 8.150 nan 0.000 0.444 390 V N 0.314 120.262 119.914 0.057 0.000 2.343 390 V HA -0.273 3.849 4.120 0.003 0.000 0.247 390 V C 2.404 178.475 176.094 -0.039 0.000 1.051 390 V CA 2.019 64.341 62.300 0.036 0.000 1.036 390 V CB -0.615 31.256 31.823 0.080 0.000 0.654 390 V HN 0.581 nan 8.190 nan 0.000 0.451 391 I N -0.532 119.941 120.570 -0.162 0.000 2.226 391 I HA -0.247 3.925 4.170 0.003 0.000 0.245 391 I C 2.261 178.354 176.117 -0.041 0.000 1.100 391 I CA 1.752 62.956 61.300 -0.161 0.000 1.374 391 I CB -0.292 37.539 38.000 -0.283 0.000 1.057 391 I HN 0.251 nan 8.210 nan 0.000 0.413 392 I N 0.284 120.851 120.570 -0.006 0.000 2.226 392 I HA -0.240 3.932 4.170 0.003 0.000 0.245 392 I C 1.123 177.300 176.117 0.100 0.000 1.100 392 I CA 1.222 62.549 61.300 0.044 0.000 1.374 392 I CB -0.089 37.913 38.000 0.003 0.000 1.057 392 I HN 0.124 nan 8.210 nan 0.000 0.413 393 L N 1.246 122.524 121.223 0.092 0.000 2.873 393 L HA 0.113 4.455 4.340 0.003 0.000 0.236 393 L C 0.186 177.101 176.870 0.075 0.000 1.375 393 L CA 0.311 55.219 54.840 0.113 0.000 1.239 393 L CB -0.625 41.506 42.059 0.120 0.000 1.603 393 L HN -0.021 nan 8.230 nan 0.000 0.430 394 S N -0.114 115.623 115.700 0.062 0.000 2.430 394 S HA 0.297 4.769 4.470 0.003 0.000 0.289 394 S C 1.344 175.962 174.600 0.029 0.000 1.143 394 S CA -0.437 57.785 58.200 0.036 0.000 1.067 394 S CB 1.455 64.667 63.200 0.020 0.000 0.964 394 S HN 0.543 nan 8.310 nan 0.000 0.485 395 G N 1.714 110.527 108.800 0.021 0.000 2.848 395 G HA2 -0.069 3.893 3.960 0.003 0.000 0.208 395 G HA3 -0.069 3.893 3.960 0.003 0.000 0.208 395 G C 0.694 175.588 174.900 -0.012 0.000 1.152 395 G CA -0.004 45.102 45.100 0.010 0.000 0.789 395 G HN 0.794 nan 8.290 nan 0.000 0.531 396 D N -0.198 120.187 120.400 -0.024 0.000 2.368 396 D HA 0.053 4.695 4.640 0.003 0.000 0.218 396 D C 0.403 176.642 176.300 -0.102 0.000 1.112 396 D CA -0.464 53.506 54.000 -0.050 0.000 0.834 396 D CB 0.341 41.116 40.800 -0.042 0.000 0.953 396 D HN -0.067 nan 8.370 nan 0.000 0.505 397 R N 2.275 122.708 120.500 -0.111 0.000 2.543 397 R HA 0.287 4.629 4.340 0.003 0.000 0.277 397 R C -2.095 174.052 176.300 -0.254 0.000 1.074 397 R CA -1.693 54.260 56.100 -0.244 0.000 1.076 397 R CB -0.387 29.834 30.300 -0.131 0.000 0.993 397 R HN 0.198 nan 8.270 nan 0.000 0.459 398 P HA 0.097 nan 4.420 nan 0.000 0.275 398 P C 0.460 177.700 177.300 -0.099 0.000 1.227 398 P CA 0.121 63.082 63.100 -0.232 0.000 0.781 398 P CB 0.835 32.381 31.700 -0.255 0.000 0.906 399 G N 0.838 109.617 108.800 -0.035 0.000 2.195 399 G HA2 -0.223 3.739 3.960 0.003 0.000 0.246 399 G HA3 -0.223 3.739 3.960 0.003 0.000 0.246 399 G C -0.056 174.852 174.900 0.015 0.000 0.984 399 G CA -0.381 44.727 45.100 0.013 0.000 0.633 399 G HN 0.484 nan 8.290 nan 0.000 0.525 400 L N 0.420 121.643 121.223 -0.001 0.000 2.525 400 L HA 0.344 4.686 4.340 0.003 0.000 0.278 400 L C 1.723 178.590 176.870 -0.004 0.000 1.218 400 L CA 0.115 54.957 54.840 0.003 0.000 0.878 400 L CB 0.796 42.852 42.059 -0.005 0.000 1.127 400 L HN 0.094 nan 8.230 nan 0.000 0.492 401 L N 2.809 124.029 121.223 -0.006 0.000 2.316 401 L HA 0.183 4.525 4.340 0.003 0.000 0.207 401 L C 0.628 177.491 176.870 -0.013 0.000 1.070 401 L CA 0.877 55.711 54.840 -0.009 0.000 0.820 401 L CB -0.508 41.544 42.059 -0.011 0.000 0.992 401 L HN 0.714 nan 8.230 nan 0.000 0.466 402 N N -0.628 118.062 118.700 -0.017 0.000 2.727 402 N HA 0.057 4.799 4.740 0.003 0.000 0.252 402 N C 0.579 176.081 175.510 -0.014 0.000 1.283 402 N CA 0.052 53.092 53.050 -0.017 0.000 0.782 402 N CB 1.023 39.496 38.487 -0.023 0.000 1.199 402 N HN -0.079 nan 8.380 nan 0.000 0.520 403 V N 2.108 122.016 119.914 -0.009 0.000 3.141 403 V HA 0.017 4.139 4.120 0.003 0.000 0.265 403 V C 2.015 178.110 176.094 0.001 0.000 1.126 403 V CA 1.478 63.776 62.300 -0.003 0.000 1.141 403 V CB -0.401 31.420 31.823 -0.003 0.000 0.743 403 V HN 0.515 nan 8.190 nan 0.000 0.492 404 K N 1.592 121.991 120.400 -0.002 0.000 1.985 404 K HA -0.062 4.260 4.320 0.003 0.000 0.210 404 K C 0.023 176.626 176.600 0.005 0.000 1.047 404 K CA 1.919 58.207 56.287 0.002 0.000 0.932 404 K CB -1.244 31.256 32.500 -0.001 0.000 0.716 404 K HN 0.533 nan 8.250 nan 0.000 0.439 405 P HA -0.161 nan 4.420 nan 0.000 0.219 405 P C 1.449 178.755 177.300 0.010 0.000 1.146 405 P CA 1.360 64.459 63.100 -0.001 0.000 0.808 405 P CB -0.072 31.619 31.700 -0.015 0.000 0.779 406 I N 0.432 121.008 120.570 0.011 0.000 2.202 406 I HA -0.184 3.988 4.170 0.003 0.000 0.242 406 I C 2.567 178.709 176.117 0.041 0.000 1.091 406 I CA 1.431 62.749 61.300 0.031 0.000 1.368 406 I CB -0.661 37.356 38.000 0.028 0.000 1.058 406 I HN -0.057 nan 8.210 nan 0.000 0.410 407 E N 0.674 120.893 120.200 0.032 0.000 2.150 407 E HA -0.217 4.134 4.350 0.003 0.000 0.193 407 E C 1.578 178.202 176.600 0.040 0.000 0.985 407 E CA 1.100 57.522 56.400 0.036 0.000 0.814 407 E CB -0.132 29.585 29.700 0.027 0.000 0.752 407 E HN 0.473 nan 8.360 nan 0.000 0.466 408 D N 0.853 121.272 120.400 0.032 0.000 2.117 408 D HA -0.110 4.532 4.640 0.003 0.000 0.197 408 D C 1.990 178.313 176.300 0.039 0.000 0.987 408 D CA 0.823 54.842 54.000 0.031 0.000 0.829 408 D CB -0.111 40.702 40.800 0.021 0.000 0.961 408 D HN 0.204 nan 8.370 nan 0.000 0.460 409 I N 0.489 121.086 120.570 0.045 0.000 2.286 409 I HA -0.220 3.952 4.170 0.003 0.000 0.245 409 I C 2.562 178.721 176.117 0.069 0.000 1.104 409 I CA 0.784 62.118 61.300 0.056 0.000 1.397 409 I CB -0.219 37.823 38.000 0.070 0.000 1.072 409 I HN -0.019 nan 8.210 nan 0.000 0.417 410 Q N 0.840 120.684 119.800 0.073 0.000 2.124 410 Q HA -0.298 4.043 4.340 0.003 0.000 0.202 410 Q C 1.743 177.798 176.000 0.092 0.000 0.977 410 Q CA 2.238 58.091 55.803 0.084 0.000 0.850 410 Q CB -0.031 28.753 28.738 0.077 0.000 0.901 410 Q HN 0.478 nan 8.270 nan 0.000 0.429 411 D N -0.084 120.363 120.400 0.077 0.000 2.097 411 D HA -0.199 4.443 4.640 0.003 0.000 0.195 411 D C 1.664 178.009 176.300 0.075 0.000 0.989 411 D CA 1.597 55.645 54.000 0.079 0.000 0.827 411 D CB -0.246 40.590 40.800 0.059 0.000 0.966 411 D HN 0.229 nan 8.370 nan 0.000 0.456 412 N N -0.810 117.927 118.700 0.061 0.000 2.166 412 N HA -0.072 4.670 4.740 0.003 0.000 0.186 412 N C 1.792 177.341 175.510 0.066 0.000 1.019 412 N CA 0.902 53.983 53.050 0.052 0.000 0.856 412 N CB -0.124 38.387 38.487 0.041 0.000 0.993 412 N HN 0.260 nan 8.380 nan 0.000 0.426 413 L N -0.251 121.025 121.223 0.087 0.000 2.072 413 L HA -0.069 4.273 4.340 0.003 0.000 0.205 413 L C 2.094 179.049 176.870 0.142 0.000 1.079 413 L CA 0.662 55.569 54.840 0.112 0.000 0.752 413 L CB -0.378 41.754 42.059 0.122 0.000 0.906 413 L HN 0.218 nan 8.230 nan 0.000 0.436 414 L N -0.643 120.681 121.223 0.168 0.000 2.083 414 L HA -0.242 4.100 4.340 0.003 0.000 0.209 414 L C 2.683 179.627 176.870 0.124 0.000 1.083 414 L CA 1.198 56.198 54.840 0.266 0.000 0.752 414 L CB -0.391 41.853 42.059 0.308 0.000 0.899 414 L HN 0.357 nan 8.230 nan 0.000 0.433 415 Q N -0.323 119.510 119.800 0.055 0.000 2.079 415 Q HA -0.187 4.155 4.340 0.003 0.000 0.200 415 Q C 2.293 178.256 176.000 -0.062 0.000 0.974 415 Q CA 1.550 57.333 55.803 -0.033 0.000 0.840 415 Q CB -0.045 28.694 28.738 0.002 0.000 0.898 415 Q HN 0.537 nan 8.270 nan 0.000 0.430 416 A N 0.554 123.375 122.820 0.001 0.000 2.014 416 A HA -0.111 4.211 4.320 0.003 0.000 0.218 416 A C 1.947 179.533 177.584 0.003 0.000 1.163 416 A CA 0.611 52.654 52.037 0.009 0.000 0.652 416 A CB -0.523 18.508 19.000 0.052 0.000 0.808 416 A HN 0.493 nan 8.150 nan 0.000 0.449 417 L N -0.634 120.607 121.223 0.029 0.000 2.005 417 L HA -0.182 4.160 4.340 0.003 0.000 0.207 417 L C 2.608 179.415 176.870 -0.105 0.000 1.072 417 L CA 2.190 57.074 54.840 0.073 0.000 0.744 417 L CB -0.391 41.840 42.059 0.287 0.000 0.895 417 L HN 0.663 nan 8.230 nan 0.000 0.433 418 E N -0.125 119.798 120.200 -0.462 0.000 2.070 418 E HA -0.322 4.030 4.350 0.003 0.000 0.197 418 E C 2.208 178.623 176.600 -0.308 0.000 1.004 418 E CA 1.830 57.775 56.400 -0.760 0.000 0.805 418 E CB -0.154 28.910 29.700 -1.059 0.000 0.744 418 E HN 0.354 nan 8.360 nan 0.000 0.451 419 L N 1.222 122.326 121.223 -0.198 0.000 2.017 419 L HA -0.210 4.131 4.340 0.003 0.000 0.208 419 L C 2.525 179.358 176.870 -0.062 0.000 1.073 419 L CA 2.192 56.968 54.840 -0.106 0.000 0.745 419 L CB -0.861 41.155 42.059 -0.072 0.000 0.894 419 L HN 0.216 nan 8.230 nan 0.000 0.432 420 Q N -0.206 119.569 119.800 -0.042 0.000 2.045 420 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 420 Q C 2.085 178.100 176.000 0.024 0.000 0.991 420 Q CA 2.476 58.275 55.803 -0.007 0.000 0.851 420 Q CB -0.679 28.071 28.738 0.020 0.000 0.911 420 Q HN 0.619 nan 8.270 nan 0.000 0.418 421 L N -0.164 121.082 121.223 0.039 0.000 2.141 421 L HA -0.148 4.194 4.340 0.003 0.000 0.209 421 L C 2.400 179.323 176.870 0.088 0.000 1.094 421 L CA 1.023 55.930 54.840 0.112 0.000 0.763 421 L CB -0.489 41.610 42.059 0.067 0.000 0.908 421 L HN 0.140 nan 8.230 nan 0.000 0.437 422 K N 0.417 120.822 120.400 0.009 0.000 2.062 422 K HA -0.035 4.287 4.320 0.003 0.000 0.205 422 K C 2.072 178.672 176.600 -0.000 0.000 1.051 422 K CA 1.220 57.507 56.287 0.001 0.000 0.941 422 K CB -0.286 32.193 32.500 -0.035 0.000 0.719 422 K HN 0.320 nan 8.250 nan 0.000 0.440 423 L N 0.688 121.901 121.223 -0.016 0.000 2.240 423 L HA -0.064 4.277 4.340 0.003 0.000 0.211 423 L C 1.943 178.776 176.870 -0.062 0.000 1.106 423 L CA 0.695 55.514 54.840 -0.035 0.000 0.793 423 L CB -0.292 41.743 42.059 -0.040 0.000 0.927 423 L HN 0.111 nan 8.230 nan 0.000 0.446 424 N N -1.034 117.626 118.700 -0.066 0.000 2.392 424 N HA -0.063 4.679 4.740 0.003 0.000 0.177 424 N C 0.447 175.707 175.510 -0.418 0.000 1.066 424 N CA 0.702 53.626 53.050 -0.211 0.000 0.895 424 N CB 0.398 38.773 38.487 -0.188 0.000 0.988 424 N HN 0.272 nan 8.380 nan 0.000 0.457 425 H N -0.788 118.257 119.070 -0.042 0.000 2.712 425 H HA 0.216 4.773 4.556 0.003 0.000 0.226 425 H C -1.846 173.464 175.328 -0.031 0.000 1.422 425 H CA -1.005 55.020 56.048 -0.039 0.000 1.270 425 H CB 1.332 31.069 29.762 -0.042 0.000 1.891 425 H HN 0.241 nan 8.280 nan 0.000 0.518 426 P HA -0.163 nan 4.420 nan 0.000 0.218 426 P C 0.907 178.223 177.300 0.027 0.000 1.146 426 P CA 1.191 64.305 63.100 0.023 0.000 0.813 426 P CB 0.554 32.252 31.700 -0.004 0.000 0.778 427 E N -0.729 119.489 120.200 0.031 0.000 2.489 427 E HA 0.065 4.417 4.350 0.003 0.000 0.193 427 E C 0.563 177.179 176.600 0.026 0.000 1.057 427 E CA 0.089 56.503 56.400 0.023 0.000 0.866 427 E CB -0.096 29.612 29.700 0.014 0.000 0.916 427 E HN 0.003 nan 8.360 nan 0.000 0.500 428 S N 0.484 116.209 115.700 0.042 0.000 2.543 428 S HA 0.218 4.690 4.470 0.003 0.000 0.299 428 S C -0.371 174.231 174.600 0.004 0.000 1.125 428 S CA -0.449 57.758 58.200 0.011 0.000 1.098 428 S CB 0.324 63.517 63.200 -0.012 0.000 1.063 428 S HN 0.083 nan 8.310 nan 0.000 0.493 429 S N 3.274 118.976 115.700 0.003 0.000 2.549 429 S HA 0.102 4.574 4.470 0.003 0.000 0.286 429 S C 0.499 175.103 174.600 0.008 0.000 1.314 429 S CA 0.196 58.402 58.200 0.009 0.000 1.062 429 S CB 0.082 63.286 63.200 0.006 0.000 0.865 429 S HN 0.790 nan 8.310 nan 0.000 0.498 430 Q N 1.355 121.172 119.800 0.029 0.000 2.461 430 Q HA -0.207 4.135 4.340 0.003 0.000 0.273 430 Q C 0.562 176.579 176.000 0.029 0.000 1.163 430 Q CA 0.570 56.399 55.803 0.044 0.000 0.929 430 Q CB -2.059 26.694 28.738 0.025 0.000 1.334 430 Q HN 0.753 nan 8.270 nan 0.000 0.499 431 L N -0.668 120.564 121.223 0.015 0.000 2.083 431 L HA -0.100 4.242 4.340 0.003 0.000 0.209 431 L C 1.823 178.704 176.870 0.018 0.000 1.083 431 L CA 2.165 56.978 54.840 -0.044 0.000 0.752 431 L CB -0.567 41.421 42.059 -0.119 0.000 0.899 431 L HN 0.369 nan 8.230 nan 0.000 0.433 432 F N 0.533 120.442 119.950 -0.068 0.000 2.069 432 F HA -0.236 4.292 4.527 0.002 0.000 0.298 432 F C 2.359 178.149 175.800 -0.016 0.000 1.113 432 F CA 1.715 59.694 58.000 -0.034 0.000 1.214 432 F CB -0.980 38.019 39.000 -0.002 0.000 0.978 432 F HN 0.148 nan 8.300 nan 0.000 0.474 433 A N -0.191 122.598 122.820 -0.051 0.000 1.908 433 A HA -0.241 4.081 4.320 0.003 0.000 0.218 433 A C 2.201 179.708 177.584 -0.129 0.000 1.181 433 A CA 2.061 54.006 52.037 -0.152 0.000 0.627 433 A CB -0.743 18.238 19.000 -0.032 0.000 0.818 433 A HN 0.425 nan 8.150 nan 0.000 0.445 434 K N -0.988 119.360 120.400 -0.087 0.000 2.148 434 K HA -0.022 4.300 4.320 0.003 0.000 0.204 434 K C 1.792 178.329 176.600 -0.106 0.000 1.050 434 K CA 0.999 57.234 56.287 -0.086 0.000 0.942 434 K CB -0.259 32.186 32.500 -0.092 0.000 0.724 434 K HN 0.405 nan 8.250 nan 0.000 0.446 435 L N 0.688 121.819 121.223 -0.152 0.000 2.072 435 L HA -0.048 4.294 4.340 0.003 0.000 0.205 435 L C 1.561 178.387 176.870 -0.074 0.000 1.079 435 L CA 1.573 56.296 54.840 -0.195 0.000 0.752 435 L CB -0.385 41.508 42.059 -0.276 0.000 0.906 435 L HN 0.148 nan 8.230 nan 0.000 0.436 436 L N -0.883 120.268 121.223 -0.120 0.000 2.083 436 L HA -0.236 4.106 4.340 0.003 0.000 0.209 436 L C 2.588 179.471 176.870 0.021 0.000 1.083 436 L CA 1.270 56.078 54.840 -0.053 0.000 0.752 436 L CB -0.557 41.344 42.059 -0.262 0.000 0.899 436 L HN 0.411 nan 8.230 nan 0.000 0.433 437 Q N -0.350 119.446 119.800 -0.008 0.000 2.291 437 Q HA -0.160 4.182 4.340 0.003 0.000 0.205 437 Q C 2.005 178.063 176.000 0.097 0.000 0.970 437 Q CA 0.785 56.606 55.803 0.029 0.000 0.876 437 Q CB 0.091 28.833 28.738 0.007 0.000 0.935 437 Q HN 0.298 nan 8.270 nan 0.000 0.455 438 K N 0.409 120.899 120.400 0.149 0.000 2.283 438 K HA -0.044 4.278 4.320 0.003 0.000 0.202 438 K C 1.702 178.493 176.600 0.317 0.000 1.048 438 K CA 0.898 57.356 56.287 0.285 0.000 0.948 438 K CB -0.110 32.633 32.500 0.404 0.000 0.742 438 K HN 0.319 nan 8.250 nan 0.000 0.458 439 M N 0.275 120.037 119.600 0.270 0.000 2.446 439 M HA -0.133 4.349 4.480 0.003 0.000 0.263 439 M C 1.741 178.105 176.300 0.107 0.000 1.066 439 M CA 1.239 56.662 55.300 0.204 0.000 1.087 439 M CB -0.317 32.385 32.600 0.169 0.000 1.406 439 M HN 0.023 nan 8.290 nan 0.000 0.459 440 T N 0.066 114.682 114.554 0.104 0.000 2.770 440 T HA -0.122 4.230 4.350 0.003 0.000 0.263 440 T C 1.344 176.078 174.700 0.056 0.000 1.039 440 T CA 1.286 63.425 62.100 0.064 0.000 1.142 440 T CB -0.254 68.650 68.868 0.060 0.000 0.868 440 T HN 0.408 nan 8.240 nan 0.000 0.435 441 D N 1.186 121.653 120.400 0.111 0.000 2.144 441 D HA -0.036 4.605 4.640 0.003 0.000 0.199 441 D C 2.207 178.451 176.300 -0.094 0.000 0.984 441 D CA 0.752 54.815 54.000 0.105 0.000 0.834 441 D CB -0.220 40.788 40.800 0.345 0.000 0.955 441 D HN 0.301 nan 8.370 nan 0.000 0.465 442 L N 0.774 121.897 121.223 -0.165 0.000 1.989 442 L HA -0.197 4.145 4.340 0.003 0.000 0.211 442 L C 2.769 179.537 176.870 -0.170 0.000 1.071 442 L CA 1.369 56.003 54.840 -0.343 0.000 0.749 442 L CB -0.260 41.678 42.059 -0.202 0.000 0.890 442 L HN -0.049 nan 8.230 nan 0.000 0.431 443 R N -0.897 119.561 120.500 -0.071 0.000 2.096 443 R HA -0.182 4.160 4.340 0.003 0.000 0.235 443 R C 2.293 178.571 176.300 -0.037 0.000 1.127 443 R CA 0.940 57.020 56.100 -0.034 0.000 0.968 443 R CB -0.316 29.976 30.300 -0.013 0.000 0.861 443 R HN 0.382 nan 8.270 nan 0.000 0.440 444 Q N 0.738 120.511 119.800 -0.045 0.000 2.124 444 Q HA -0.109 4.233 4.340 0.003 0.000 0.202 444 Q C 2.095 178.055 176.000 -0.067 0.000 0.977 444 Q CA 1.208 56.987 55.803 -0.039 0.000 0.850 444 Q CB -0.010 28.713 28.738 -0.024 0.000 0.901 444 Q HN 0.267 nan 8.270 nan 0.000 0.429 445 I N -0.074 120.418 120.570 -0.130 0.000 2.142 445 I HA -0.233 3.939 4.170 0.003 0.000 0.240 445 I C 2.444 178.493 176.117 -0.113 0.000 1.078 445 I CA 0.839 62.015 61.300 -0.207 0.000 1.343 445 I CB -1.370 36.379 38.000 -0.419 0.000 1.046 445 I HN -0.010 nan 8.210 nan 0.000 0.405 446 V N 0.833 120.740 119.914 -0.012 0.000 2.255 446 V HA -0.301 3.821 4.120 0.003 0.000 0.247 446 V C 2.586 178.732 176.094 0.087 0.000 1.051 446 V CA 2.444 64.821 62.300 0.130 0.000 1.018 446 V CB -1.186 30.704 31.823 0.111 0.000 0.641 446 V HN 0.442 nan 8.190 nan 0.000 0.445 447 T N -0.518 114.051 114.554 0.025 0.000 2.684 447 T HA -0.275 4.077 4.350 0.003 0.000 0.267 447 T C 1.882 176.584 174.700 0.004 0.000 1.036 447 T CA 1.886 63.992 62.100 0.009 0.000 1.148 447 T CB -0.317 68.548 68.868 -0.005 0.000 0.863 447 T HN 0.660 nan 8.240 nan 0.000 0.436 448 E N 0.041 120.235 120.200 -0.010 0.000 2.209 448 E HA -0.242 4.110 4.350 0.003 0.000 0.196 448 E C 2.089 178.669 176.600 -0.033 0.000 0.993 448 E CA 0.889 57.271 56.400 -0.030 0.000 0.819 448 E CB -0.114 29.555 29.700 -0.050 0.000 0.745 448 E HN 0.637 nan 8.360 nan 0.000 0.477 449 H N 0.195 119.199 119.070 -0.110 0.000 2.403 449 H HA -0.077 4.481 4.556 0.003 0.000 0.298 449 H C 2.190 177.490 175.328 -0.046 0.000 1.059 449 H CA 1.547 57.513 56.048 -0.136 0.000 1.363 449 H CB 0.315 30.030 29.762 -0.078 0.000 1.410 449 H HN 0.250 nan 8.280 nan 0.000 0.528 450 V N -0.181 119.726 119.914 -0.012 0.000 2.490 450 V HA -0.175 3.947 4.120 0.003 0.000 0.250 450 V C 2.195 178.244 176.094 -0.075 0.000 1.061 450 V CA 1.299 63.572 62.300 -0.045 0.000 1.064 450 V CB -0.353 31.460 31.823 -0.017 0.000 0.670 450 V HN 0.247 nan 8.190 nan 0.000 0.461 451 Q N 0.673 120.430 119.800 -0.071 0.000 2.050 451 Q HA -0.021 4.321 4.340 0.003 0.000 0.202 451 Q C 2.364 178.313 176.000 -0.084 0.000 0.980 451 Q CA 2.048 57.813 55.803 -0.064 0.000 0.840 451 Q CB -0.564 28.143 28.738 -0.051 0.000 0.898 451 Q HN 0.660 nan 8.270 nan 0.000 0.424 452 L N 0.306 121.458 121.223 -0.117 0.000 2.191 452 L HA -0.160 4.182 4.340 0.003 0.000 0.212 452 L C 2.334 179.165 176.870 -0.064 0.000 1.103 452 L CA 0.581 55.375 54.840 -0.077 0.000 0.769 452 L CB -0.343 41.691 42.059 -0.042 0.000 0.908 452 L HN 0.168 nan 8.230 nan 0.000 0.438 453 L N -0.600 120.559 121.223 -0.105 0.000 2.095 453 L HA -0.184 4.158 4.340 0.003 0.000 0.204 453 L C 2.806 179.653 176.870 -0.037 0.000 1.080 453 L CA 1.145 55.961 54.840 -0.041 0.000 0.759 453 L CB -0.475 41.582 42.059 -0.004 0.000 0.914 453 L HN 0.402 nan 8.230 nan 0.000 0.439 454 Q N -0.257 119.519 119.800 -0.040 0.000 2.124 454 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 454 Q C 2.044 178.014 176.000 -0.050 0.000 0.977 454 Q CA 1.723 57.508 55.803 -0.029 0.000 0.850 454 Q CB -0.664 28.059 28.738 -0.025 0.000 0.901 454 Q HN 0.265 nan 8.270 nan 0.000 0.429 455 V N 2.858 122.726 119.914 -0.077 0.000 2.255 455 V HA -0.287 3.835 4.120 0.003 0.000 0.247 455 V C 2.547 178.564 176.094 -0.127 0.000 1.051 455 V CA 2.182 64.423 62.300 -0.098 0.000 1.018 455 V CB -0.856 30.895 31.823 -0.120 0.000 0.641 455 V HN 0.634 nan 8.190 nan 0.000 0.445 456 I N -1.330 119.126 120.570 -0.189 0.000 2.439 456 I HA -0.129 4.043 4.170 0.003 0.000 0.251 456 I C 2.431 178.496 176.117 -0.087 0.000 1.139 456 I CA 1.735 62.902 61.300 -0.222 0.000 1.438 456 I CB -0.549 37.194 38.000 -0.429 0.000 1.085 456 I HN 0.154 nan 8.210 nan 0.000 0.427 457 K N 2.117 122.489 120.400 -0.046 0.000 2.103 457 K HA -0.147 4.175 4.320 0.003 0.000 0.207 457 K C 1.967 178.569 176.600 0.004 0.000 1.048 457 K CA 1.744 58.036 56.287 0.010 0.000 0.930 457 K CB -0.188 32.326 32.500 0.023 0.000 0.716 457 K HN 0.405 nan 8.250 nan 0.000 0.444 458 K N -0.753 119.636 120.400 -0.017 0.000 2.155 458 K HA 0.007 4.329 4.320 0.003 0.000 0.203 458 K C 0.435 177.028 176.600 -0.012 0.000 1.052 458 K CA 1.133 57.412 56.287 -0.013 0.000 0.948 458 K CB 0.111 32.597 32.500 -0.023 0.000 0.728 458 K HN 0.112 nan 8.250 nan 0.000 0.448 468 L N 0.238 121.454 121.223 -0.011 0.000 2.465 468 L HA 0.049 4.391 4.340 0.003 0.000 0.224 468 L C 1.975 178.805 176.870 -0.067 0.000 1.145 468 L CA 0.678 55.498 54.840 -0.034 0.000 0.834 468 L CB -0.214 41.826 42.059 -0.031 0.000 0.944 468 L HN 0.123 nan 8.230 nan 0.000 0.451 469 L N -1.076 120.120 121.223 -0.045 0.000 2.127 469 L HA -0.128 4.214 4.340 0.003 0.000 0.203 469 L C 2.590 179.415 176.870 -0.075 0.000 1.080 469 L CA 0.920 55.712 54.840 -0.080 0.000 0.768 469 L CB -0.197 41.890 42.059 0.048 0.000 0.924 469 L HN 0.277 nan 8.230 nan 0.000 0.444 470 Q N -0.378 119.439 119.800 0.028 0.000 2.170 470 Q HA -0.258 4.084 4.340 0.003 0.000 0.203 470 Q C 1.959 177.970 176.000 0.018 0.000 0.976 470 Q CA 1.294 57.142 55.803 0.076 0.000 0.858 470 Q CB 0.021 28.803 28.738 0.074 0.000 0.907 470 Q HN 0.323 nan 8.270 nan 0.000 0.433 471 E N 0.788 120.967 120.200 -0.034 0.000 2.110 471 E HA -0.127 4.225 4.350 0.003 0.000 0.193 471 E C 1.671 178.213 176.600 -0.096 0.000 0.988 471 E CA 0.925 57.296 56.400 -0.048 0.000 0.804 471 E CB -0.037 29.632 29.700 -0.052 0.000 0.745 471 E HN 0.359 nan 8.360 nan 0.000 0.458 472 I N -0.753 119.686 120.570 -0.218 0.000 2.439 472 I HA -0.199 3.973 4.170 0.003 0.000 0.251 472 I C 0.734 176.679 176.117 -0.287 0.000 1.139 472 I CA 0.775 61.868 61.300 -0.345 0.000 1.438 472 I CB -0.038 37.590 38.000 -0.621 0.000 1.085 472 I HN 0.100 nan 8.210 nan 0.000 0.427 473 Y N 1.648 121.950 120.300 0.004 0.000 2.625 473 Y HA 0.284 4.836 4.550 0.003 0.000 0.285 473 Y C 0.926 176.844 175.900 0.029 0.000 1.168 473 Y CA -0.929 57.176 58.100 0.008 0.000 1.250 473 Y CB -0.902 37.563 38.460 0.009 0.000 1.130 473 Y HN -0.015 nan 8.280 nan 0.000 0.526 474 K N 0.000 120.476 120.400 0.126 0.000 2.780 474 K HA 0.000 4.322 4.320 0.003 0.000 0.191 474 K CA 0.000 56.345 56.287 0.096 0.000 0.838 474 K CB 0.000 32.529 32.500 0.048 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543