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 3fur_1_A DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGXXXXXXX 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 IKKTETDMSL HPLLQEIYKD LY 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 0.000 177.300 177.300 0.000 0.000 1.155 206 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 206 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 207 E N 0.447 120.647 120.200 -0.000 0.000 2.150 207 E HA -0.033 4.348 4.350 0.050 0.000 0.193 207 E C 1.764 178.365 176.600 0.002 0.000 0.985 207 E CA 1.576 57.977 56.400 0.001 0.000 0.814 207 E CB -0.210 29.490 29.700 -0.000 0.000 0.752 207 E HN 0.187 nan 8.360 nan 0.000 0.466 208 S N 0.157 115.857 115.700 -0.001 0.000 2.402 208 S HA -0.103 4.397 4.470 0.050 0.000 0.229 208 S C 2.013 176.615 174.600 0.003 0.000 1.021 208 S CA 0.792 58.991 58.200 -0.001 0.000 0.974 208 S CB -0.131 63.066 63.200 -0.006 0.000 0.800 208 S HN 0.400 nan 8.310 nan 0.000 0.484 209 A N 1.992 124.814 122.820 0.003 0.000 1.902 209 A HA -0.153 4.197 4.320 0.050 0.000 0.217 209 A C 1.762 179.352 177.584 0.011 0.000 1.181 209 A CA 1.687 53.728 52.037 0.006 0.000 0.623 209 A CB -0.600 18.402 19.000 0.004 0.000 0.818 209 A HN 0.352 nan 8.150 nan 0.000 0.443 210 D N 0.007 120.413 120.400 0.009 0.000 2.178 210 D HA -0.076 4.594 4.640 0.050 0.000 0.202 210 D C 1.841 178.154 176.300 0.021 0.000 0.974 210 D CA 0.938 54.945 54.000 0.012 0.000 0.841 210 D CB -0.270 40.534 40.800 0.006 0.000 0.953 210 D HN 0.473 nan 8.370 nan 0.000 0.478 211 L N 0.368 121.603 121.223 0.021 0.000 2.217 211 L HA -0.039 4.331 4.340 0.050 0.000 0.211 211 L C 2.363 179.257 176.870 0.039 0.000 1.107 211 L CA 0.575 55.433 54.840 0.031 0.000 0.783 211 L CB -0.070 42.002 42.059 0.023 0.000 0.919 211 L HN -0.136 nan 8.230 nan 0.000 0.442 212 R N 0.361 120.879 120.500 0.030 0.000 2.075 212 R HA 0.047 4.417 4.340 0.050 0.000 0.226 212 R C 2.367 178.697 176.300 0.049 0.000 1.114 212 R CA 1.282 57.402 56.100 0.032 0.000 0.972 212 R CB -1.052 29.258 30.300 0.016 0.000 0.869 212 R HN 0.290 nan 8.270 nan 0.000 0.437 213 A N 1.665 124.513 122.820 0.045 0.000 1.908 213 A HA -0.165 4.185 4.320 0.050 0.000 0.218 213 A C 2.178 179.821 177.584 0.097 0.000 1.181 213 A CA 1.315 53.388 52.037 0.060 0.000 0.627 213 A CB -0.605 18.418 19.000 0.037 0.000 0.818 213 A HN 0.201 nan 8.150 nan 0.000 0.445 214 L N -0.123 121.149 121.223 0.082 0.000 1.970 214 L HA -0.106 4.264 4.340 0.050 0.000 0.212 214 L C 2.741 179.709 176.870 0.163 0.000 1.071 214 L CA 2.365 57.272 54.840 0.112 0.000 0.751 214 L CB -1.219 40.887 42.059 0.078 0.000 0.889 214 L HN 0.390 nan 8.230 nan 0.000 0.432 215 A N -0.429 122.468 122.820 0.129 0.000 1.896 215 A HA -0.373 3.977 4.320 0.050 0.000 0.220 215 A C 2.406 180.089 177.584 0.165 0.000 1.206 215 A CA 2.680 54.799 52.037 0.136 0.000 0.647 215 A CB -0.862 18.191 19.000 0.088 0.000 0.828 215 A HN 0.487 nan 8.150 nan 0.000 0.455 216 K N -0.810 119.675 120.400 0.142 0.000 2.026 216 K HA -0.192 4.158 4.320 0.050 0.000 0.208 216 K C 1.932 178.662 176.600 0.217 0.000 1.048 216 K CA 2.201 58.583 56.287 0.159 0.000 0.929 216 K CB -0.681 31.882 32.500 0.106 0.000 0.713 216 K HN 0.705 nan 8.250 nan 0.000 0.439 217 H N 0.008 119.147 119.070 0.115 0.000 2.319 217 H HA -0.087 4.498 4.556 0.048 0.000 0.297 217 H C 1.727 177.134 175.328 0.132 0.000 1.097 217 H CA 2.433 58.541 56.048 0.100 0.000 1.285 217 H CB -0.215 29.582 29.762 0.059 0.000 1.368 217 H HN 0.184 nan 8.280 nan 0.000 0.495 218 L N -0.886 120.443 121.223 0.177 0.000 2.046 218 L HA -0.206 4.164 4.340 0.050 0.000 0.208 218 L C 2.309 179.334 176.870 0.260 0.000 1.077 218 L CA 1.593 56.548 54.840 0.192 0.000 0.747 218 L CB -0.633 41.597 42.059 0.286 0.000 0.896 218 L HN 0.373 nan 8.230 nan 0.000 0.432 219 Y N 1.092 121.458 120.300 0.110 0.000 2.145 219 Y HA -0.282 4.296 4.550 0.047 0.000 0.286 219 Y C 2.289 178.255 175.900 0.109 0.000 1.145 219 Y CA 1.751 59.896 58.100 0.074 0.000 1.148 219 Y CB -0.166 38.297 38.460 0.006 0.000 0.981 219 Y HN 0.195 nan 8.280 nan 0.000 0.507 220 D N -0.372 120.085 120.400 0.096 0.000 2.116 220 D HA -0.190 4.480 4.640 0.050 0.000 0.193 220 D C 2.345 178.587 176.300 -0.096 0.000 0.998 220 D CA 1.903 55.896 54.000 -0.012 0.000 0.836 220 D CB -0.415 40.397 40.800 0.020 0.000 0.951 220 D HN 0.354 nan 8.370 nan 0.000 0.449 221 S N -0.459 115.173 115.700 -0.112 0.000 2.382 221 S HA -0.172 4.328 4.470 0.050 0.000 0.228 221 S C 1.837 176.482 174.600 0.075 0.000 1.027 221 S CA 0.619 58.771 58.200 -0.081 0.000 0.991 221 S CB -0.424 62.667 63.200 -0.182 0.000 0.823 221 S HN 0.409 nan 8.310 nan 0.000 0.469 222 Y N 2.151 122.479 120.300 0.046 0.000 2.145 222 Y HA -0.165 4.414 4.550 0.048 0.000 0.286 222 Y C 2.000 177.822 175.900 -0.129 0.000 1.145 222 Y CA 1.311 59.394 58.100 -0.029 0.000 1.148 222 Y CB -0.217 38.227 38.460 -0.027 0.000 0.981 222 Y HN 0.094 nan 8.280 nan 0.000 0.507 223 I N 1.126 121.697 120.570 0.002 0.000 2.264 223 I HA -0.309 3.891 4.170 0.050 0.000 0.248 223 I C 1.991 178.049 176.117 -0.099 0.000 1.111 223 I CA 1.721 62.966 61.300 -0.092 0.000 1.382 223 I CB -1.178 36.682 38.000 -0.234 0.000 1.060 223 I HN 0.355 nan 8.210 nan 0.000 0.418 224 K N -0.188 120.140 120.400 -0.121 0.000 2.296 224 K HA 0.029 4.379 4.320 0.050 0.000 0.200 224 K C 2.124 178.600 176.600 -0.206 0.000 1.048 224 K CA 0.818 57.028 56.287 -0.129 0.000 0.966 224 K CB 0.058 32.493 32.500 -0.109 0.000 0.754 224 K HN 0.125 nan 8.250 nan 0.000 0.466 225 S N 0.051 115.541 115.700 -0.351 0.000 2.470 225 S HA 0.148 4.648 4.470 0.050 0.000 0.222 225 S C -0.156 174.015 174.600 -0.716 0.000 1.024 225 S CA 0.285 58.112 58.200 -0.622 0.000 0.931 225 S CB 0.235 62.853 63.200 -0.969 0.000 0.791 225 S HN 0.059 nan 8.310 nan 0.000 0.513 226 F N 1.439 121.224 119.950 -0.275 0.000 2.430 226 F HA 0.433 4.988 4.527 0.047 0.000 0.362 226 F C -2.168 173.504 175.800 -0.213 0.000 1.103 226 F CA -2.588 55.218 58.000 -0.323 0.000 1.045 226 F CB 1.146 39.782 39.000 -0.605 0.000 1.276 226 F HN -0.091 nan 8.300 nan 0.000 0.444 227 P HA -0.112 nan 4.420 nan 0.000 0.218 227 P C 0.196 177.509 177.300 0.020 0.000 1.149 227 P CA 0.904 64.005 63.100 0.002 0.000 0.817 227 P CB 0.469 32.165 31.700 -0.007 0.000 0.785 228 L N 0.961 122.195 121.223 0.019 0.000 2.287 228 L HA 0.311 4.681 4.340 0.050 0.000 0.280 228 L C 0.295 177.174 176.870 0.015 0.000 1.055 228 L CA -0.558 54.295 54.840 0.021 0.000 0.863 228 L CB -0.213 41.857 42.059 0.017 0.000 1.245 228 L HN -0.091 nan 8.230 nan 0.000 0.432 229 T N 0.262 114.854 114.554 0.063 0.000 2.788 229 T HA 0.216 4.597 4.350 0.050 0.000 0.280 229 T C 1.040 175.810 174.700 0.116 0.000 0.984 229 T CA -0.289 61.889 62.100 0.130 0.000 0.972 229 T CB 0.948 69.942 68.868 0.210 0.000 1.039 229 T HN 0.633 nan 8.240 nan 0.000 0.530 230 K N 0.110 120.601 120.400 0.153 0.000 2.097 230 K HA -0.015 4.335 4.320 0.050 0.000 0.205 230 K C 2.438 179.096 176.600 0.097 0.000 1.050 230 K CA 1.022 57.377 56.287 0.113 0.000 0.938 230 K CB -0.811 31.758 32.500 0.115 0.000 0.718 230 K HN 0.707 nan 8.250 nan 0.000 0.442 231 A N 1.628 124.513 122.820 0.109 0.000 1.883 231 A HA -0.225 4.125 4.320 0.050 0.000 0.217 231 A C 2.040 179.668 177.584 0.074 0.000 1.186 231 A CA 2.062 54.151 52.037 0.087 0.000 0.624 231 A CB -0.512 18.549 19.000 0.101 0.000 0.822 231 A HN 0.255 nan 8.150 nan 0.000 0.444 232 K N 0.073 120.520 120.400 0.079 0.000 2.155 232 K HA 0.147 4.497 4.320 0.050 0.000 0.203 232 K C 1.889 178.527 176.600 0.063 0.000 1.052 232 K CA 1.478 57.804 56.287 0.066 0.000 0.948 232 K CB -0.594 31.944 32.500 0.065 0.000 0.728 232 K HN 0.320 nan 8.250 nan 0.000 0.448 233 A N 0.741 123.604 122.820 0.070 0.000 1.929 233 A HA -0.069 4.281 4.320 0.050 0.000 0.216 233 A C 1.856 179.482 177.584 0.070 0.000 1.176 233 A CA 1.025 53.107 52.037 0.075 0.000 0.628 233 A CB -0.323 18.727 19.000 0.083 0.000 0.816 233 A HN 0.158 nan 8.150 nan 0.000 0.444 234 R N 0.025 120.563 120.500 0.063 0.000 2.148 234 R HA 0.108 4.479 4.340 0.050 0.000 0.223 234 R C 2.246 178.567 176.300 0.035 0.000 1.088 234 R CA 1.184 57.315 56.100 0.051 0.000 0.985 234 R CB -1.476 28.851 30.300 0.045 0.000 0.880 234 R HN 0.503 nan 8.270 nan 0.000 0.451 235 A N 1.397 124.239 122.820 0.036 0.000 1.877 235 A HA -0.109 4.242 4.320 0.050 0.000 0.216 235 A C 2.292 179.888 177.584 0.019 0.000 1.186 235 A CA 1.266 53.318 52.037 0.026 0.000 0.620 235 A CB -0.522 18.496 19.000 0.031 0.000 0.822 235 A HN 0.185 nan 8.150 nan 0.000 0.443 236 I N -0.408 120.179 120.570 0.028 0.000 2.142 236 I HA -0.265 3.935 4.170 0.050 0.000 0.240 236 I C 2.373 178.486 176.117 -0.008 0.000 1.078 236 I CA 1.253 62.565 61.300 0.021 0.000 1.343 236 I CB -0.395 37.633 38.000 0.046 0.000 1.046 236 I HN 0.264 nan 8.210 nan 0.000 0.405 237 L N 0.302 121.528 121.223 0.006 0.000 2.191 237 L HA -0.163 4.207 4.340 0.050 0.000 0.212 237 L C 2.487 179.321 176.870 -0.060 0.000 1.103 237 L CA 1.781 56.602 54.840 -0.033 0.000 0.769 237 L CB -0.716 41.368 42.059 0.042 0.000 0.908 237 L HN 0.467 nan 8.230 nan 0.000 0.438 238 T N -3.900 110.638 114.554 -0.027 0.000 3.086 238 T HA 0.206 4.586 4.350 0.050 0.000 0.250 238 T C 1.246 175.927 174.700 -0.032 0.000 1.074 238 T CA 0.299 62.382 62.100 -0.028 0.000 0.988 238 T CB 0.292 69.154 68.868 -0.009 0.000 0.988 238 T HN 0.392 nan 8.240 nan 0.000 0.530 239 G N 2.046 110.826 108.800 -0.034 0.000 2.333 239 G HA2 -0.248 3.742 3.960 0.050 0.000 0.296 239 G HA3 -0.248 3.742 3.960 0.050 0.000 0.296 239 G C -0.109 174.783 174.900 -0.013 0.000 1.059 239 G CA 0.072 45.156 45.100 -0.028 0.000 1.050 239 G HN 0.623 nan 8.290 nan 0.000 0.508 240 K N 0.383 120.780 120.400 -0.004 0.000 2.961 240 K HA 0.462 4.812 4.320 0.050 0.000 0.187 240 K C 0.054 176.659 176.600 0.007 0.000 1.110 240 K CA -0.025 56.263 56.287 0.001 0.000 0.968 240 K CB 1.256 33.757 32.500 0.003 0.000 1.287 240 K HN 0.229 nan 8.250 nan 0.000 0.578 241 T N -0.914 113.645 114.554 0.007 0.000 2.932 241 T HA 0.083 4.463 4.350 0.050 0.000 0.318 241 T C 1.037 175.744 174.700 0.012 0.000 1.265 241 T CA -0.527 61.580 62.100 0.013 0.000 1.036 241 T CB 1.435 70.313 68.868 0.018 0.000 1.209 241 T HN 0.346 nan 8.240 nan 0.000 0.484 242 T N 0.342 114.905 114.554 0.013 0.000 3.035 242 T HA 0.086 4.466 4.350 0.050 0.000 0.268 242 T C 0.541 175.250 174.700 0.015 0.000 1.109 242 T CA 0.260 62.367 62.100 0.012 0.000 1.119 242 T CB -0.245 68.630 68.868 0.012 0.000 0.900 242 T HN 0.562 nan 8.240 nan 0.000 0.503 243 D N 2.373 122.784 120.400 0.018 0.000 2.449 243 D HA 0.065 4.735 4.640 0.050 0.000 0.236 243 D C 0.307 176.620 176.300 0.023 0.000 1.149 243 D CA 0.286 54.300 54.000 0.022 0.000 0.878 243 D CB 0.713 41.529 40.800 0.028 0.000 1.198 243 D HN 0.425 nan 8.370 nan 0.000 0.446 244 K N 0.925 121.341 120.400 0.027 0.000 2.485 244 K HA -0.001 4.349 4.320 0.050 0.000 0.277 244 K C 0.059 176.682 176.600 0.038 0.000 0.990 244 K CA -0.198 56.108 56.287 0.032 0.000 0.994 244 K CB 0.492 33.014 32.500 0.037 0.000 0.906 244 K HN 0.190 nan 8.250 nan 0.000 0.488 245 S N 4.175 119.894 115.700 0.033 0.000 2.558 245 S HA 0.041 4.541 4.470 0.050 0.000 0.287 245 S C -2.162 172.477 174.600 0.066 0.000 1.321 245 S CA -1.021 57.196 58.200 0.028 0.000 1.048 245 S CB 0.234 63.439 63.200 0.010 0.000 0.844 245 S HN 0.565 nan 8.310 nan 0.000 0.512 246 P HA 0.116 nan 4.420 nan 0.000 0.271 246 P C -0.492 176.923 177.300 0.192 0.000 1.218 246 P CA -0.333 62.847 63.100 0.135 0.000 0.780 246 P CB 0.254 32.034 31.700 0.134 0.000 0.901 247 F N 2.999 123.000 119.950 0.085 0.000 2.541 247 F HA 0.097 4.653 4.527 0.050 0.000 0.378 247 F C 0.082 175.971 175.800 0.148 0.000 1.068 247 F CA -0.175 57.880 58.000 0.092 0.000 1.199 247 F CB 0.475 39.515 39.000 0.068 0.000 1.091 247 F HN 0.012 nan 8.300 nan 0.000 0.555 248 V N 8.193 127.893 119.914 -0.356 0.000 2.498 248 V HA 0.212 4.362 4.120 0.050 0.000 0.279 248 V C 0.279 176.175 176.094 -0.330 0.000 1.048 248 V CA -0.530 61.686 62.300 -0.140 0.000 0.967 248 V CB 1.224 33.038 31.823 -0.015 0.000 0.988 248 V HN 0.538 nan 8.190 nan 0.000 0.473 249 I N 6.009 126.520 120.570 -0.098 0.000 2.355 249 I HA 0.327 4.527 4.170 0.050 0.000 0.288 249 I C 0.023 176.028 176.117 -0.188 0.000 0.999 249 I CA -0.324 60.850 61.300 -0.209 0.000 1.163 249 I CB 0.942 38.873 38.000 -0.116 0.000 1.316 249 I HN 0.869 nan 8.210 nan 0.000 0.454 250 Y N 3.545 123.581 120.300 -0.440 0.000 2.672 250 Y HA 0.427 5.007 4.550 0.050 0.000 0.252 250 Y C -0.439 175.163 175.900 -0.497 0.000 1.132 250 Y CA -0.748 57.139 58.100 -0.355 0.000 1.228 250 Y CB 0.171 38.547 38.460 -0.141 0.000 1.310 250 Y HN 0.530 nan 8.280 nan 0.000 0.549 251 D N -1.564 118.150 120.400 -1.143 0.000 3.485 251 D HA 0.097 4.767 4.640 0.050 0.000 0.358 251 D C 0.329 176.235 176.300 -0.657 0.000 1.487 251 D CA -0.495 53.030 54.000 -0.792 0.000 0.922 251 D CB 0.036 40.566 40.800 -0.450 0.000 1.479 251 D HN -0.060 nan 8.370 nan 0.000 0.567 252 M N 0.075 119.513 119.600 -0.271 0.000 2.193 252 M HA 0.116 4.626 4.480 0.050 0.000 0.265 252 M C 1.656 177.853 176.300 -0.171 0.000 1.071 252 M CA 1.186 56.402 55.300 -0.140 0.000 1.140 252 M CB -1.060 31.518 32.600 -0.037 0.000 1.369 252 M HN 0.510 nan 8.290 nan 0.000 0.423 253 N N 0.091 118.663 118.700 -0.213 0.000 2.005 253 N HA -0.178 4.592 4.740 0.050 0.000 0.199 253 N C 1.580 176.987 175.510 -0.172 0.000 1.054 253 N CA 2.550 55.496 53.050 -0.173 0.000 0.864 253 N CB -0.503 37.865 38.487 -0.198 0.000 1.063 253 N HN 0.444 nan 8.380 nan 0.000 0.428 254 S N 0.773 116.262 115.700 -0.353 0.000 2.368 254 S HA -0.156 4.344 4.470 0.050 0.000 0.225 254 S C 2.276 176.828 174.600 -0.080 0.000 1.030 254 S CA 1.235 59.270 58.200 -0.274 0.000 0.999 254 S CB -0.914 61.920 63.200 -0.610 0.000 0.844 254 S HN 0.474 nan 8.310 nan 0.000 0.459 255 L N 0.617 121.710 121.223 -0.217 0.000 2.043 255 L HA -0.084 4.286 4.340 0.050 0.000 0.212 255 L C 2.557 179.444 176.870 0.029 0.000 1.075 255 L CA 1.801 56.595 54.840 -0.076 0.000 0.752 255 L CB -0.391 41.604 42.059 -0.106 0.000 0.891 255 L HN 0.281 nan 8.230 nan 0.000 0.432 256 M N -1.067 118.533 119.600 -0.000 0.000 2.067 256 M HA -0.235 4.275 4.480 0.050 0.000 0.260 256 M C 2.288 178.607 176.300 0.031 0.000 1.069 256 M CA 2.417 57.725 55.300 0.013 0.000 1.117 256 M CB -0.203 32.393 32.600 -0.006 0.000 1.334 256 M HN 0.335 nan 8.290 nan 0.000 0.407 257 M N -0.129 119.513 119.600 0.070 0.000 2.082 257 M HA -0.111 4.399 4.480 0.050 0.000 0.258 257 M C 1.464 177.728 176.300 -0.059 0.000 1.071 257 M CA 1.476 56.800 55.300 0.040 0.000 1.103 257 M CB -1.464 31.243 32.600 0.179 0.000 1.307 257 M HN 0.335 nan 8.290 nan 0.000 0.409 276 E N 0.603 120.786 120.200 -0.028 0.000 2.408 276 E HA 0.047 4.427 4.350 0.050 0.000 0.259 276 E C 0.610 177.176 176.600 -0.056 0.000 1.110 276 E CA -0.317 56.063 56.400 -0.032 0.000 0.929 276 E CB 1.033 30.717 29.700 -0.028 0.000 0.971 276 E HN 0.281 nan 8.360 nan 0.000 0.438 277 V N 2.502 122.397 119.914 -0.030 0.000 2.392 277 V HA -0.287 3.864 4.120 0.050 0.000 0.249 277 V C 2.134 178.175 176.094 -0.088 0.000 1.059 277 V CA 2.694 64.986 62.300 -0.014 0.000 1.051 277 V CB -0.892 30.968 31.823 0.062 0.000 0.658 277 V HN 0.849 nan 8.190 nan 0.000 0.455 278 A N -0.267 122.451 122.820 -0.171 0.000 1.902 278 A HA -0.162 4.188 4.320 0.050 0.000 0.217 278 A C 2.122 179.342 177.584 -0.606 0.000 1.181 278 A CA 2.220 54.047 52.037 -0.350 0.000 0.623 278 A CB -0.558 18.239 19.000 -0.339 0.000 0.818 278 A HN 0.608 nan 8.150 nan 0.000 0.443 279 I N -1.282 118.976 120.570 -0.519 0.000 2.406 279 I HA -0.170 4.030 4.170 0.050 0.000 0.249 279 I C 2.645 178.697 176.117 -0.109 0.000 1.122 279 I CA 0.757 61.822 61.300 -0.392 0.000 1.431 279 I CB -0.319 37.536 38.000 -0.240 0.000 1.087 279 I HN 0.274 nan 8.210 nan 0.000 0.424 280 R N 0.663 121.115 120.500 -0.081 0.000 2.120 280 R HA -0.105 4.265 4.340 0.050 0.000 0.234 280 R C 2.229 178.524 176.300 -0.008 0.000 1.123 280 R CA 1.287 57.373 56.100 -0.023 0.000 0.975 280 R CB -0.263 30.030 30.300 -0.013 0.000 0.866 280 R HN 0.384 nan 8.270 nan 0.000 0.446 281 I N -0.277 120.279 120.570 -0.023 0.000 2.277 281 I HA -0.241 3.959 4.170 0.050 0.000 0.243 281 I C 2.172 178.300 176.117 0.019 0.000 1.094 281 I CA 0.895 62.198 61.300 0.005 0.000 1.393 281 I CB -0.271 37.726 38.000 -0.006 0.000 1.078 281 I HN 0.019 nan 8.210 nan 0.000 0.417 282 F N 1.752 121.619 119.950 -0.139 0.000 2.120 282 F HA -0.316 4.241 4.527 0.050 0.000 0.300 282 F C 2.619 178.416 175.800 -0.005 0.000 1.095 282 F CA 1.772 59.730 58.000 -0.070 0.000 1.249 282 F CB -0.226 38.727 39.000 -0.079 0.000 0.995 282 F HN 0.063 nan 8.300 nan 0.000 0.480 283 Q N 0.255 120.098 119.800 0.072 0.000 2.167 283 Q HA -0.051 4.319 4.340 0.050 0.000 0.202 283 Q C 2.556 178.551 176.000 -0.007 0.000 0.970 283 Q CA 1.261 57.085 55.803 0.035 0.000 0.855 283 Q CB -1.230 27.569 28.738 0.103 0.000 0.911 283 Q HN 0.578 nan 8.270 nan 0.000 0.438 284 G N 0.098 108.888 108.800 -0.016 0.000 2.418 284 G HA2 -0.234 3.756 3.960 0.050 0.000 0.217 284 G HA3 -0.234 3.756 3.960 0.050 0.000 0.217 284 G C 1.676 176.584 174.900 0.014 0.000 1.158 284 G CA 0.979 46.080 45.100 0.003 0.000 0.771 284 G HN 0.396 nan 8.290 nan 0.000 0.545 285 C N 0.146 119.404 119.300 -0.070 0.000 2.429 285 C HA -0.051 4.439 4.460 0.050 0.000 0.277 285 C C 2.967 177.885 174.990 -0.120 0.000 1.262 285 C CA 0.812 59.768 59.018 -0.103 0.000 1.733 285 C CB -0.654 26.981 27.740 -0.175 0.000 2.010 285 C HN 0.403 nan 8.230 nan 0.000 0.483 286 Q N 0.016 119.699 119.800 -0.195 0.000 2.030 286 Q HA -0.176 4.194 4.340 0.050 0.000 0.204 286 Q C 1.992 177.987 176.000 -0.008 0.000 0.986 286 Q CA 1.617 57.352 55.803 -0.114 0.000 0.843 286 Q CB -0.934 27.736 28.738 -0.113 0.000 0.904 286 Q HN 0.779 nan 8.270 nan 0.000 0.420 287 F N 1.660 121.553 119.950 -0.095 0.000 2.095 287 F HA -0.277 4.280 4.527 0.051 0.000 0.298 287 F C 2.569 178.305 175.800 -0.106 0.000 1.104 287 F CA 1.840 59.791 58.000 -0.082 0.000 1.232 287 F CB -0.003 38.971 39.000 -0.044 0.000 0.987 287 F HN 0.014 nan 8.300 nan 0.000 0.475 288 R N 0.497 121.056 120.500 0.098 0.000 2.096 288 R HA -0.107 4.264 4.340 0.050 0.000 0.235 288 R C 2.181 178.396 176.300 -0.141 0.000 1.127 288 R CA 1.983 58.071 56.100 -0.020 0.000 0.968 288 R CB -1.086 29.231 30.300 0.028 0.000 0.861 288 R HN 0.238 nan 8.270 nan 0.000 0.440 289 S N -0.347 115.268 115.700 -0.143 0.000 2.383 289 S HA -0.111 4.389 4.470 0.050 0.000 0.229 289 S C 1.887 176.331 174.600 -0.259 0.000 1.030 289 S CA 1.310 59.395 58.200 -0.192 0.000 1.002 289 S CB -0.301 62.820 63.200 -0.132 0.000 0.829 289 S HN 0.172 nan 8.310 nan 0.000 0.467 290 V N 1.656 121.380 119.914 -0.317 0.000 2.233 290 V HA -0.246 3.904 4.120 0.050 0.000 0.247 290 V C 2.454 178.319 176.094 -0.383 0.000 1.050 290 V CA 2.203 64.240 62.300 -0.438 0.000 1.010 290 V CB -0.675 30.741 31.823 -0.677 0.000 0.637 290 V HN 0.540 nan 8.190 nan 0.000 0.444 291 E N 0.075 120.046 120.200 -0.380 0.000 2.085 291 E HA -0.267 4.113 4.350 0.050 0.000 0.194 291 E C 2.214 178.699 176.600 -0.193 0.000 0.994 291 E CA 1.545 57.777 56.400 -0.281 0.000 0.801 291 E CB -0.273 29.272 29.700 -0.258 0.000 0.743 291 E HN 0.568 nan 8.360 nan 0.000 0.453 292 A N 0.410 123.119 122.820 -0.185 0.000 1.877 292 A HA -0.152 4.198 4.320 0.050 0.000 0.216 292 A C 2.431 179.930 177.584 -0.142 0.000 1.186 292 A CA 1.540 53.490 52.037 -0.145 0.000 0.620 292 A CB -0.771 18.115 19.000 -0.190 0.000 0.822 292 A HN 0.235 nan 8.150 nan 0.000 0.443 293 V N 0.242 120.034 119.914 -0.204 0.000 2.392 293 V HA -0.359 3.791 4.120 0.050 0.000 0.249 293 V C 2.641 178.647 176.094 -0.145 0.000 1.059 293 V CA 2.368 64.551 62.300 -0.195 0.000 1.051 293 V CB -0.990 30.688 31.823 -0.241 0.000 0.658 293 V HN 0.672 nan 8.190 nan 0.000 0.455 294 Q N -0.471 119.234 119.800 -0.158 0.000 2.119 294 Q HA -0.228 4.142 4.340 0.050 0.000 0.201 294 Q C 2.225 178.150 176.000 -0.125 0.000 0.972 294 Q CA 1.716 57.436 55.803 -0.138 0.000 0.847 294 Q CB -0.154 28.490 28.738 -0.156 0.000 0.903 294 Q HN 0.709 nan 8.270 nan 0.000 0.433 295 E N 0.450 120.584 120.200 -0.110 0.000 2.112 295 E HA -0.082 4.298 4.350 0.050 0.000 0.190 295 E C 1.877 178.385 176.600 -0.152 0.000 0.979 295 E CA 0.561 56.870 56.400 -0.152 0.000 0.814 295 E CB 0.089 29.761 29.700 -0.045 0.000 0.762 295 E HN 0.311 nan 8.360 nan 0.000 0.460 296 I N 0.912 121.510 120.570 0.047 0.000 2.315 296 I HA -0.219 3.981 4.170 0.050 0.000 0.248 296 I C 2.249 178.363 176.117 -0.005 0.000 1.117 296 I CA 0.973 62.345 61.300 0.120 0.000 1.404 296 I CB -0.193 37.851 38.000 0.073 0.000 1.071 296 I HN 0.077 nan 8.210 nan 0.000 0.419 297 T N 0.105 114.616 114.554 -0.072 0.000 2.708 297 T HA -0.145 4.235 4.350 0.050 0.000 0.266 297 T C 1.842 176.464 174.700 -0.129 0.000 1.037 297 T CA 1.161 63.203 62.100 -0.096 0.000 1.146 297 T CB -0.166 68.661 68.868 -0.068 0.000 0.865 297 T HN 0.256 nan 8.240 nan 0.000 0.435 298 E N 0.516 120.636 120.200 -0.134 0.000 2.058 298 E HA -0.134 4.246 4.350 0.050 0.000 0.194 298 E C 1.873 178.361 176.600 -0.187 0.000 0.997 298 E CA 1.188 57.495 56.400 -0.154 0.000 0.801 298 E CB -0.572 29.022 29.700 -0.176 0.000 0.746 298 E HN 0.623 nan 8.360 nan 0.000 0.450 299 Y N 1.277 121.370 120.300 -0.345 0.000 2.097 299 Y HA -0.232 4.344 4.550 0.044 0.000 0.282 299 Y C 2.328 178.078 175.900 -0.250 0.000 1.152 299 Y CA 1.811 59.719 58.100 -0.320 0.000 1.136 299 Y CB -0.625 37.627 38.460 -0.347 0.000 0.975 299 Y HN 0.022 nan 8.280 nan 0.000 0.498 300 A N 0.335 122.929 122.820 -0.376 0.000 1.917 300 A HA -0.278 4.072 4.320 0.050 0.000 0.219 300 A C 2.183 179.268 177.584 -0.832 0.000 1.182 300 A CA 2.219 53.798 52.037 -0.763 0.000 0.633 300 A CB -0.722 17.708 19.000 -0.949 0.000 0.819 300 A HN 0.550 nan 8.150 nan 0.000 0.448 301 K N 0.304 120.441 120.400 -0.439 0.000 2.360 301 K HA -0.102 4.248 4.320 0.050 0.000 0.201 301 K C 1.864 178.411 176.600 -0.088 0.000 1.046 301 K CA 1.388 57.608 56.287 -0.111 0.000 0.940 301 K CB -0.123 32.358 32.500 -0.031 0.000 0.748 301 K HN 0.689 nan 8.250 nan 0.000 0.465 302 S N -0.049 115.525 115.700 -0.212 0.000 2.556 302 S HA 0.153 4.653 4.470 0.050 0.000 0.216 302 S C 0.571 175.154 174.600 -0.029 0.000 0.970 302 S CA -0.437 57.704 58.200 -0.098 0.000 0.912 302 S CB -0.135 62.955 63.200 -0.184 0.000 0.790 302 S HN 0.067 nan 8.310 nan 0.000 0.504 303 I N 3.438 123.903 120.570 -0.175 0.000 2.436 303 I HA 0.260 4.460 4.170 0.050 0.000 0.289 303 I C -2.453 173.689 176.117 0.041 0.000 1.083 303 I CA -2.367 58.884 61.300 -0.083 0.000 1.372 303 I CB 0.546 38.453 38.000 -0.156 0.000 1.408 303 I HN -0.025 nan 8.210 nan 0.000 0.516 304 P HA 0.013 nan 4.420 nan 0.000 0.262 304 P C 0.874 178.200 177.300 0.043 0.000 1.182 304 P CA 0.765 63.864 63.100 -0.002 0.000 0.761 304 P CB 0.643 32.301 31.700 -0.071 0.000 0.795 305 G N 2.474 111.301 108.800 0.044 0.000 2.258 305 G HA2 -0.376 3.614 3.960 0.050 0.000 0.233 305 G HA3 -0.376 3.614 3.960 0.050 0.000 0.233 305 G C 0.898 175.835 174.900 0.061 0.000 1.006 305 G CA 0.209 45.333 45.100 0.041 0.000 0.620 305 G HN 0.500 nan 8.290 nan 0.000 0.511 306 F N 2.261 122.195 119.950 -0.027 0.000 2.102 306 F HA -0.001 4.551 4.527 0.042 0.000 0.298 306 F C 2.728 178.514 175.800 -0.024 0.000 1.105 306 F CA 3.083 61.068 58.000 -0.026 0.000 1.239 306 F CB -0.164 38.814 39.000 -0.037 0.000 0.991 306 F HN 0.496 nan 8.300 nan 0.000 0.474 307 V N -1.446 118.532 119.914 0.106 0.000 3.141 307 V HA -0.107 4.043 4.120 0.050 0.000 0.265 307 V C 1.328 177.380 176.094 -0.070 0.000 1.126 307 V CA 1.809 64.117 62.300 0.015 0.000 1.141 307 V CB -0.935 30.936 31.823 0.081 0.000 0.743 307 V HN 0.343 nan 8.190 nan 0.000 0.492 308 N N 0.432 119.089 118.700 -0.071 0.000 2.336 308 N HA 0.303 5.073 4.740 0.050 0.000 0.189 308 N C 0.492 175.939 175.510 -0.106 0.000 1.113 308 N CA 0.148 53.156 53.050 -0.069 0.000 0.858 308 N CB 0.097 38.561 38.487 -0.040 0.000 0.970 308 N HN 0.477 nan 8.380 nan 0.000 0.471 309 L N 0.847 121.960 121.223 -0.183 0.000 2.452 309 L HA 0.074 4.444 4.340 0.050 0.000 0.267 309 L C 1.031 177.794 176.870 -0.178 0.000 1.188 309 L CA -0.377 54.344 54.840 -0.199 0.000 0.821 309 L CB 0.451 42.324 42.059 -0.310 0.000 1.102 309 L HN 0.069 nan 8.230 nan 0.000 0.470 310 D N 1.270 121.593 120.400 -0.130 0.000 2.583 310 D HA -0.124 4.546 4.640 0.050 0.000 0.232 310 D C 0.793 177.015 176.300 -0.129 0.000 1.128 310 D CA 0.053 53.991 54.000 -0.103 0.000 0.859 310 D CB 0.978 41.734 40.800 -0.074 0.000 1.169 310 D HN 0.370 nan 8.370 nan 0.000 0.481 311 L N 5.476 126.639 121.223 -0.100 0.000 2.201 311 L HA -0.153 4.217 4.340 0.050 0.000 0.212 311 L C 1.869 178.698 176.870 -0.068 0.000 1.105 311 L CA 1.324 56.108 54.840 -0.094 0.000 0.775 311 L CB -0.347 41.677 42.059 -0.059 0.000 0.913 311 L HN 0.438 nan 8.230 nan 0.000 0.440 312 N N -0.265 118.405 118.700 -0.050 0.000 2.244 312 N HA -0.159 4.611 4.740 0.050 0.000 0.183 312 N C 1.187 176.683 175.510 -0.023 0.000 1.016 312 N CA 1.487 54.522 53.050 -0.024 0.000 0.866 312 N CB -0.210 38.269 38.487 -0.014 0.000 0.980 312 N HN 0.418 nan 8.380 nan 0.000 0.430 313 D N 1.170 121.537 120.400 -0.056 0.000 2.194 313 D HA -0.046 4.624 4.640 0.050 0.000 0.204 313 D C 2.007 178.259 176.300 -0.080 0.000 0.964 313 D CA 0.581 54.547 54.000 -0.057 0.000 0.846 313 D CB -0.110 40.643 40.800 -0.079 0.000 0.962 313 D HN 0.339 nan 8.370 nan 0.000 0.490 314 Q N 0.271 119.961 119.800 -0.183 0.000 2.030 314 Q HA -0.124 4.246 4.340 0.050 0.000 0.204 314 Q C 2.323 178.358 176.000 0.059 0.000 0.986 314 Q CA 1.092 56.767 55.803 -0.213 0.000 0.843 314 Q CB -0.159 28.366 28.738 -0.354 0.000 0.904 314 Q HN 0.147 nan 8.270 nan 0.000 0.420 315 V N 0.788 120.720 119.914 0.031 0.000 2.255 315 V HA -0.309 3.841 4.120 0.050 0.000 0.247 315 V C 2.260 178.409 176.094 0.091 0.000 1.051 315 V CA 2.333 64.667 62.300 0.057 0.000 1.018 315 V CB -0.974 30.866 31.823 0.029 0.000 0.641 315 V HN 0.482 nan 8.190 nan 0.000 0.445 316 T N 0.382 115.003 114.554 0.110 0.000 2.684 316 T HA -0.172 4.208 4.350 0.050 0.000 0.267 316 T C 1.889 176.744 174.700 0.257 0.000 1.036 316 T CA 1.675 63.901 62.100 0.210 0.000 1.148 316 T CB -0.357 68.600 68.868 0.148 0.000 0.863 316 T HN 0.292 nan 8.240 nan 0.000 0.436 317 L N 0.261 121.590 121.223 0.177 0.000 2.013 317 L HA -0.119 4.251 4.340 0.050 0.000 0.212 317 L C 2.550 179.532 176.870 0.185 0.000 1.073 317 L CA 1.348 56.304 54.840 0.195 0.000 0.753 317 L CB -0.640 41.565 42.059 0.244 0.000 0.890 317 L HN 0.270 nan 8.230 nan 0.000 0.432 318 L N -0.576 120.748 121.223 0.169 0.000 2.027 318 L HA -0.214 4.156 4.340 0.050 0.000 0.206 318 L C 2.679 179.562 176.870 0.021 0.000 1.074 318 L CA 1.327 56.217 54.840 0.082 0.000 0.745 318 L CB -0.437 41.664 42.059 0.071 0.000 0.898 318 L HN 0.183 nan 8.230 nan 0.000 0.433 319 K N -0.584 119.828 120.400 0.020 0.000 2.044 319 K HA -0.215 4.135 4.320 0.050 0.000 0.210 319 K C 1.927 178.447 176.600 -0.134 0.000 1.049 319 K CA 1.860 58.086 56.287 -0.103 0.000 0.927 319 K CB -0.227 32.166 32.500 -0.179 0.000 0.713 319 K HN 0.227 nan 8.250 nan 0.000 0.443 320 Y N -1.237 119.084 120.300 0.036 0.000 2.523 320 Y HA 0.064 4.645 4.550 0.052 0.000 0.279 320 Y C 2.084 178.008 175.900 0.040 0.000 1.139 320 Y CA 0.610 58.740 58.100 0.049 0.000 1.296 320 Y CB 0.567 39.052 38.460 0.041 0.000 1.045 320 Y HN 0.120 nan 8.280 nan 0.000 0.538 321 G N -1.879 107.000 108.800 0.132 0.000 2.781 321 G HA2 -0.033 3.957 3.960 0.050 0.000 0.208 321 G HA3 -0.033 3.957 3.960 0.050 0.000 0.208 321 G C 1.480 176.374 174.900 -0.010 0.000 1.099 321 G CA 0.323 45.462 45.100 0.065 0.000 0.776 321 G HN 0.181 nan 8.290 nan 0.000 0.532 322 V N 0.909 120.782 119.914 -0.069 0.000 2.332 322 V HA -0.236 3.914 4.120 0.050 0.000 0.248 322 V C 2.478 178.409 176.094 -0.273 0.000 1.055 322 V CA 2.622 64.811 62.300 -0.185 0.000 1.038 322 V CB -0.520 31.155 31.823 -0.246 0.000 0.651 322 V HN 0.563 nan 8.190 nan 0.000 0.450 323 H N -0.145 118.858 119.070 -0.112 0.000 2.353 323 H HA -0.152 4.433 4.556 0.048 0.000 0.300 323 H C 2.332 177.578 175.328 -0.136 0.000 1.090 323 H CA 1.970 57.927 56.048 -0.152 0.000 1.327 323 H CB 0.009 29.749 29.762 -0.036 0.000 1.383 323 H HN 0.541 nan 8.280 nan 0.000 0.508 324 E N 0.122 120.342 120.200 0.033 0.000 2.097 324 E HA -0.178 4.202 4.350 0.050 0.000 0.196 324 E C 1.749 178.293 176.600 -0.093 0.000 1.000 324 E CA 1.074 57.453 56.400 -0.034 0.000 0.804 324 E CB 0.064 29.742 29.700 -0.037 0.000 0.740 324 E HN 0.415 nan 8.360 nan 0.000 0.454 325 I N 0.797 121.296 120.570 -0.118 0.000 2.286 325 I HA -0.189 4.011 4.170 0.050 0.000 0.245 325 I C 2.362 178.337 176.117 -0.237 0.000 1.104 325 I CA 1.047 62.263 61.300 -0.140 0.000 1.397 325 I CB -0.911 37.020 38.000 -0.116 0.000 1.072 325 I HN 0.144 nan 8.210 nan 0.000 0.417 326 I N -0.069 120.289 120.570 -0.352 0.000 2.194 326 I HA -0.361 3.839 4.170 0.050 0.000 0.246 326 I C 2.456 178.225 176.117 -0.580 0.000 1.093 326 I CA 1.790 62.768 61.300 -0.538 0.000 1.355 326 I CB -0.426 37.124 38.000 -0.750 0.000 1.046 326 I HN 0.134 nan 8.210 nan 0.000 0.413 327 Y N 0.310 120.511 120.300 -0.164 0.000 2.420 327 Y HA -0.095 4.483 4.550 0.047 0.000 0.292 327 Y C 2.763 178.564 175.900 -0.166 0.000 1.119 327 Y CA 0.822 58.805 58.100 -0.194 0.000 1.229 327 Y CB -1.280 37.015 38.460 -0.274 0.000 1.026 327 Y HN 0.087 nan 8.280 nan 0.000 0.554 328 T N 0.284 114.796 114.554 -0.069 0.000 2.652 328 T HA -0.246 4.134 4.350 0.050 0.000 0.267 328 T C 1.963 176.681 174.700 0.029 0.000 1.039 328 T CA 1.961 64.049 62.100 -0.020 0.000 1.153 328 T CB -0.342 68.589 68.868 0.104 0.000 0.863 328 T HN 0.290 nan 8.240 nan 0.000 0.428 329 M N -0.019 119.543 119.600 -0.064 0.000 2.254 329 M HA 0.070 4.580 4.480 0.050 0.000 0.265 329 M C 2.267 178.526 176.300 -0.067 0.000 1.066 329 M CA 0.839 56.073 55.300 -0.109 0.000 1.123 329 M CB -0.463 31.946 32.600 -0.318 0.000 1.388 329 M HN 0.128 nan 8.290 nan 0.000 0.425 330 L N 1.074 122.258 121.223 -0.066 0.000 2.079 330 L HA -0.144 4.226 4.340 0.050 0.000 0.210 330 L C 2.673 179.565 176.870 0.037 0.000 1.081 330 L CA 1.987 56.818 54.840 -0.015 0.000 0.752 330 L CB -0.850 41.234 42.059 0.041 0.000 0.896 330 L HN 0.251 nan 8.230 nan 0.000 0.433 331 A N -1.795 121.081 122.820 0.094 0.000 1.986 331 A HA -0.245 4.105 4.320 0.050 0.000 0.220 331 A C 2.411 180.071 177.584 0.127 0.000 1.171 331 A CA 2.031 54.148 52.037 0.133 0.000 0.640 331 A CB -0.866 18.269 19.000 0.226 0.000 0.811 331 A HN 0.509 nan 8.150 nan 0.000 0.451 332 S N -0.170 115.599 115.700 0.115 0.000 2.400 332 S HA -0.096 4.404 4.470 0.050 0.000 0.232 332 S C 1.477 176.132 174.600 0.092 0.000 1.025 332 S CA 1.480 59.739 58.200 0.099 0.000 0.993 332 S CB -0.364 62.883 63.200 0.078 0.000 0.808 332 S HN 0.574 nan 8.310 nan 0.000 0.478 333 L N -0.175 121.096 121.223 0.080 0.000 2.592 333 L HA 0.282 4.652 4.340 0.050 0.000 0.227 333 L C 0.281 177.239 176.870 0.146 0.000 1.127 333 L CA 0.177 55.078 54.840 0.101 0.000 0.884 333 L CB -0.394 41.706 42.059 0.068 0.000 1.065 333 L HN 0.258 nan 8.230 nan 0.000 0.457 334 M N 0.608 120.289 119.600 0.135 0.000 2.508 334 M HA 0.307 4.817 4.480 0.050 0.000 0.327 334 M C -0.491 175.958 176.300 0.247 0.000 1.160 334 M CA -0.526 54.884 55.300 0.183 0.000 0.980 334 M CB 2.010 34.632 32.600 0.037 0.000 1.693 334 M HN 0.032 nan 8.290 nan 0.000 0.452 335 N N 0.736 119.649 118.700 0.355 0.000 3.091 335 N HA 0.371 5.142 4.740 0.050 0.000 0.329 335 N C -0.162 175.553 175.510 0.341 0.000 1.430 335 N CA -1.073 52.153 53.050 0.294 0.000 0.755 335 N CB 0.344 38.971 38.487 0.234 0.000 1.626 335 N HN 0.598 nan 8.380 nan 0.000 0.614 336 K N -1.750 118.776 120.400 0.211 0.000 2.442 336 K HA -0.036 4.314 4.320 0.050 0.000 0.198 336 K C -0.399 176.200 176.600 -0.001 0.000 1.044 336 K CA 1.400 57.762 56.287 0.124 0.000 0.948 336 K CB -0.140 32.403 32.500 0.071 0.000 0.762 336 K HN 0.384 nan 8.250 nan 0.000 0.472 337 D N 0.136 120.593 120.400 0.096 0.000 2.417 337 D HA 0.180 4.850 4.640 0.050 0.000 0.207 337 D C 0.670 176.991 176.300 0.035 0.000 1.075 337 D CA 0.738 54.779 54.000 0.068 0.000 0.851 337 D CB 1.317 42.231 40.800 0.190 0.000 0.976 337 D HN 0.433 nan 8.370 nan 0.000 0.505 338 G N -0.361 108.499 108.800 0.101 0.000 2.333 338 G HA2 0.332 4.322 3.960 0.050 0.000 0.288 338 G HA3 0.332 4.322 3.960 0.050 0.000 0.288 338 G C -2.093 172.824 174.900 0.029 0.000 1.286 338 G CA -0.203 44.802 45.100 -0.159 0.000 0.865 338 G HN 0.085 nan 8.290 nan 0.000 0.506 339 V N 0.137 119.817 119.914 -0.390 0.000 2.808 339 V HA 0.692 4.842 4.120 0.050 0.000 0.308 339 V C -0.521 175.523 176.094 -0.084 0.000 1.099 339 V CA -0.874 61.382 62.300 -0.072 0.000 0.920 339 V CB 1.597 33.420 31.823 -0.001 0.000 1.014 339 V HN 0.848 nan 8.190 nan 0.000 0.425 340 L N 6.917 128.246 121.223 0.176 0.000 2.416 340 L HA 0.493 4.863 4.340 0.050 0.000 0.272 340 L C 0.104 177.047 176.870 0.122 0.000 1.161 340 L CA 0.192 55.165 54.840 0.221 0.000 0.845 340 L CB 0.858 43.048 42.059 0.220 0.000 1.119 340 L HN 0.725 nan 8.230 nan 0.000 0.464 341 I N -1.654 118.994 120.570 0.130 0.000 3.174 341 I HA 0.517 4.717 4.170 0.050 0.000 0.313 341 I C 0.226 176.406 176.117 0.105 0.000 1.155 341 I CA -0.953 60.407 61.300 0.099 0.000 0.977 341 I CB 2.069 40.127 38.000 0.096 0.000 1.248 341 I HN 0.528 nan 8.210 nan 0.000 0.453 342 S N 1.382 117.134 115.700 0.087 0.000 3.628 342 S HA -0.187 4.313 4.470 0.050 0.000 0.373 342 S C 0.372 175.017 174.600 0.074 0.000 0.968 342 S CA 1.271 59.519 58.200 0.080 0.000 1.215 342 S CB -1.699 61.551 63.200 0.083 0.000 0.912 342 S HN 0.938 nan 8.310 nan 0.000 0.495 343 E N -1.153 119.085 120.200 0.064 0.000 2.360 343 E HA -0.283 4.097 4.350 0.050 0.000 0.238 343 E C 1.021 177.662 176.600 0.069 0.000 1.186 343 E CA 0.874 57.308 56.400 0.056 0.000 0.719 343 E CB -1.753 27.974 29.700 0.045 0.000 1.236 343 E HN 1.708 nan 8.360 nan 0.000 0.386 344 G N -0.181 108.673 108.800 0.090 0.000 2.159 344 G HA2 -0.383 3.607 3.960 0.050 0.000 0.256 344 G HA3 -0.383 3.607 3.960 0.050 0.000 0.256 344 G C 0.620 175.589 174.900 0.116 0.000 0.977 344 G CA 0.642 45.807 45.100 0.108 0.000 0.652 344 G HN 0.460 nan 8.290 nan 0.000 0.531 345 Q N -0.375 119.493 119.800 0.114 0.000 2.398 345 Q HA 0.339 4.709 4.340 0.050 0.000 0.204 345 Q C 1.456 177.563 176.000 0.179 0.000 0.932 345 Q CA 0.720 56.596 55.803 0.122 0.000 0.916 345 Q CB 0.598 29.390 28.738 0.090 0.000 1.024 345 Q HN 0.634 nan 8.270 nan 0.000 0.504 346 G N -0.063 108.857 108.800 0.200 0.000 2.569 346 G HA2 0.543 4.533 3.960 0.050 0.000 0.300 346 G HA3 0.543 4.533 3.960 0.050 0.000 0.300 346 G C -1.981 173.104 174.900 0.309 0.000 1.269 346 G CA -0.468 44.787 45.100 0.258 0.000 0.959 346 G HN 0.073 nan 8.290 nan 0.000 0.478 347 F N 1.010 121.025 119.950 0.108 0.000 2.562 347 F HA 0.662 5.219 4.527 0.050 0.000 0.319 347 F C -0.418 175.448 175.800 0.109 0.000 1.154 347 F CA -1.076 56.985 58.000 0.101 0.000 0.931 347 F CB 2.232 41.274 39.000 0.071 0.000 1.198 347 F HN 0.400 nan 8.300 nan 0.000 0.444 348 M N 6.488 125.926 119.600 -0.269 0.000 2.149 348 M HA 0.337 4.847 4.480 0.050 0.000 0.342 348 M C -0.297 175.858 176.300 -0.242 0.000 1.068 348 M CA -0.533 54.712 55.300 -0.093 0.000 0.991 348 M CB 1.329 33.978 32.600 0.082 0.000 1.596 348 M HN 0.783 nan 8.290 nan 0.000 0.439 349 T N 1.170 115.699 114.554 -0.040 0.000 2.913 349 T HA 0.226 4.606 4.350 0.050 0.000 0.297 349 T C 0.938 175.643 174.700 0.008 0.000 1.029 349 T CA -0.470 61.606 62.100 -0.040 0.000 1.104 349 T CB 1.147 70.087 68.868 0.120 0.000 0.964 349 T HN 0.944 nan 8.240 nan 0.000 0.532 350 R N 0.860 121.259 120.500 -0.168 0.000 2.115 350 R HA -0.097 4.273 4.340 0.050 0.000 0.230 350 R C 1.856 178.068 176.300 -0.148 0.000 1.111 350 R CA 1.161 57.040 56.100 -0.368 0.000 0.976 350 R CB -0.151 29.545 30.300 -1.007 0.000 0.870 350 R HN 0.713 nan 8.270 nan 0.000 0.445 351 E N 0.214 120.382 120.200 -0.054 0.000 2.106 351 E HA -0.178 4.202 4.350 0.050 0.000 0.192 351 E C 1.585 178.253 176.600 0.113 0.000 0.984 351 E CA 0.826 57.239 56.400 0.021 0.000 0.806 351 E CB -0.382 29.344 29.700 0.044 0.000 0.750 351 E HN 0.299 nan 8.360 nan 0.000 0.458 352 F N 1.420 121.380 119.950 0.016 0.000 2.069 352 F HA -0.169 4.388 4.527 0.050 0.000 0.298 352 F C 2.112 177.942 175.800 0.049 0.000 1.113 352 F CA 1.215 59.238 58.000 0.037 0.000 1.214 352 F CB -0.539 38.486 39.000 0.042 0.000 0.978 352 F HN -0.066 nan 8.300 nan 0.000 0.474 353 L N 0.091 121.234 121.223 -0.133 0.000 2.093 353 L HA -0.200 4.170 4.340 0.050 0.000 0.208 353 L C 2.500 179.330 176.870 -0.068 0.000 1.085 353 L CA 1.619 56.361 54.840 -0.163 0.000 0.755 353 L CB -0.694 41.403 42.059 0.064 0.000 0.904 353 L HN 0.080 nan 8.230 nan 0.000 0.435 354 K N -0.085 120.305 120.400 -0.018 0.000 2.211 354 K HA -0.153 4.197 4.320 0.050 0.000 0.203 354 K C 2.232 178.826 176.600 -0.009 0.000 1.050 354 K CA 1.312 57.600 56.287 0.002 0.000 0.945 354 K CB 0.016 32.514 32.500 -0.003 0.000 0.732 354 K HN 0.333 nan 8.250 nan 0.000 0.451 355 S N 0.177 115.860 115.700 -0.027 0.000 2.522 355 S HA 0.028 4.528 4.470 0.050 0.000 0.227 355 S C 0.689 175.271 174.600 -0.031 0.000 0.986 355 S CA -0.208 57.989 58.200 -0.006 0.000 0.929 355 S CB -0.406 62.826 63.200 0.054 0.000 0.769 355 S HN 0.151 nan 8.310 nan 0.000 0.529 356 L N 2.674 123.850 121.223 -0.078 0.000 2.461 356 L HA 0.282 4.652 4.340 0.050 0.000 0.272 356 L C 0.817 177.716 176.870 0.049 0.000 1.197 356 L CA -0.674 54.147 54.840 -0.031 0.000 0.836 356 L CB 0.245 42.292 42.059 -0.020 0.000 1.105 356 L HN 0.364 nan 8.230 nan 0.000 0.477 357 R N 1.825 122.376 120.500 0.085 0.000 2.641 357 R HA 0.208 4.578 4.340 0.050 0.000 0.269 357 R C -0.292 176.061 176.300 0.089 0.000 1.074 357 R CA -0.664 55.484 56.100 0.080 0.000 1.133 357 R CB 0.354 30.703 30.300 0.083 0.000 1.029 357 R HN 0.362 nan 8.270 nan 0.000 0.488 358 K N 1.949 122.348 120.400 -0.001 0.000 2.524 358 K HA -0.012 4.338 4.320 0.050 0.000 0.279 358 K C -1.527 174.974 176.600 -0.165 0.000 0.993 358 K CA -0.961 55.270 56.287 -0.094 0.000 1.030 358 K CB 0.573 33.012 32.500 -0.100 0.000 0.891 358 K HN 0.590 nan 8.250 nan 0.000 0.488 359 P HA -0.014 nan 4.420 nan 0.000 0.251 359 P C 0.519 177.553 177.300 -0.444 0.000 1.223 359 P CA 0.583 63.395 63.100 -0.481 0.000 0.796 359 P CB 0.195 31.517 31.700 -0.630 0.000 1.068 360 F N 1.171 121.113 119.950 -0.013 0.000 2.202 360 F HA -0.024 4.532 4.527 0.050 0.000 0.301 360 F C 2.504 178.398 175.800 0.156 0.000 1.082 360 F CA 1.511 59.625 58.000 0.190 0.000 1.313 360 F CB -1.299 37.788 39.000 0.145 0.000 1.024 360 F HN 0.002 nan 8.300 nan 0.000 0.495 361 G N -1.185 107.716 108.800 0.169 0.000 2.920 361 G HA2 -0.085 3.905 3.960 0.050 0.000 0.208 361 G HA3 -0.085 3.905 3.960 0.050 0.000 0.208 361 G C 0.879 175.807 174.900 0.047 0.000 1.159 361 G CA 0.310 45.466 45.100 0.094 0.000 0.784 361 G HN 0.203 nan 8.290 nan 0.000 0.535 362 D N -0.368 120.014 120.400 -0.030 0.000 2.360 362 D HA 0.112 4.782 4.640 0.050 0.000 0.210 362 D C 1.473 177.712 176.300 -0.102 0.000 1.047 362 D CA -0.276 53.663 54.000 -0.101 0.000 0.854 362 D CB 0.093 40.763 40.800 -0.216 0.000 0.936 362 D HN 0.239 nan 8.370 nan 0.000 0.514 363 F N 0.552 120.506 119.950 0.007 0.000 2.084 363 F HA 0.017 4.573 4.527 0.048 0.000 0.296 363 F C 2.374 178.180 175.800 0.011 0.000 1.111 363 F CA 0.999 59.004 58.000 0.008 0.000 1.224 363 F CB -0.147 38.901 39.000 0.080 0.000 0.991 363 F HN -0.094 nan 8.300 nan 0.000 0.471 364 M N -0.792 118.968 119.600 0.266 0.000 2.501 364 M HA -0.026 4.485 4.480 0.050 0.000 0.261 364 M C 1.914 178.363 176.300 0.248 0.000 1.129 364 M CA 0.641 56.053 55.300 0.187 0.000 1.126 364 M CB 0.107 32.844 32.600 0.227 0.000 1.359 364 M HN -0.055 nan 8.290 nan 0.000 0.471 365 E N 1.080 121.427 120.200 0.244 0.000 2.070 365 E HA -0.156 4.224 4.350 0.050 0.000 0.197 365 E C -0.994 175.723 176.600 0.195 0.000 1.004 365 E CA 1.951 58.498 56.400 0.245 0.000 0.805 365 E CB -1.288 28.488 29.700 0.126 0.000 0.744 365 E HN 0.331 nan 8.360 nan 0.000 0.451 366 P HA -0.140 nan 4.420 nan 0.000 0.218 366 P C 0.572 177.924 177.300 0.087 0.000 1.148 366 P CA 1.734 64.879 63.100 0.075 0.000 0.822 366 P CB 0.005 31.712 31.700 0.013 0.000 0.784 367 K N -1.905 118.512 120.400 0.028 0.000 2.155 367 K HA -0.023 4.327 4.320 0.050 0.000 0.203 367 K C 1.804 178.429 176.600 0.043 0.000 1.052 367 K CA 0.974 57.247 56.287 -0.022 0.000 0.948 367 K CB -0.478 31.892 32.500 -0.217 0.000 0.728 367 K HN 0.093 nan 8.250 nan 0.000 0.448 368 F N 2.002 122.017 119.950 0.109 0.000 2.206 368 F HA -0.092 4.466 4.527 0.052 0.000 0.298 368 F C 2.092 177.949 175.800 0.095 0.000 1.090 368 F CA 1.204 59.263 58.000 0.098 0.000 1.323 368 F CB -0.153 38.888 39.000 0.068 0.000 1.028 368 F HN 0.047 nan 8.300 nan 0.000 0.492 369 E N -0.399 119.965 120.200 0.273 0.000 2.031 369 E HA -0.263 4.117 4.350 0.050 0.000 0.193 369 E C 2.083 178.789 176.600 0.176 0.000 0.994 369 E CA 1.609 58.121 56.400 0.186 0.000 0.800 369 E CB -0.536 29.253 29.700 0.149 0.000 0.752 369 E HN 0.387 nan 8.360 nan 0.000 0.447 370 F N 1.685 121.670 119.950 0.059 0.000 2.065 370 F HA -0.265 4.288 4.527 0.044 0.000 0.298 370 F C 2.232 178.085 175.800 0.088 0.000 1.112 370 F CA 1.780 59.806 58.000 0.044 0.000 1.212 370 F CB -0.451 38.535 39.000 -0.022 0.000 0.975 370 F HN -0.041 nan 8.300 nan 0.000 0.476 371 A N -0.134 122.687 122.820 0.002 0.000 1.902 371 A HA -0.111 4.239 4.320 0.050 0.000 0.217 371 A C 2.332 179.895 177.584 -0.034 0.000 1.181 371 A CA 1.873 53.874 52.037 -0.060 0.000 0.623 371 A CB -1.418 17.628 19.000 0.077 0.000 0.818 371 A HN 0.316 nan 8.150 nan 0.000 0.443 372 V N -0.012 119.926 119.914 0.040 0.000 2.287 372 V HA -0.292 3.858 4.120 0.050 0.000 0.248 372 V C 2.513 178.593 176.094 -0.022 0.000 1.053 372 V CA 2.519 64.846 62.300 0.045 0.000 1.027 372 V CB -0.607 31.269 31.823 0.088 0.000 0.646 372 V HN 0.565 nan 8.190 nan 0.000 0.447 373 K N -1.130 119.236 120.400 -0.056 0.000 2.062 373 K HA -0.123 4.227 4.320 0.050 0.000 0.205 373 K C 2.033 178.549 176.600 -0.140 0.000 1.051 373 K CA 1.545 57.784 56.287 -0.080 0.000 0.941 373 K CB -0.283 32.185 32.500 -0.054 0.000 0.719 373 K HN 0.418 nan 8.250 nan 0.000 0.440 374 F N 2.356 122.041 119.950 -0.441 0.000 2.146 374 F HA -0.149 4.403 4.527 0.041 0.000 0.298 374 F C 1.615 177.233 175.800 -0.304 0.000 1.096 374 F CA 1.318 59.015 58.000 -0.506 0.000 1.275 374 F CB -0.079 38.322 39.000 -0.997 0.000 1.008 374 F HN 0.016 nan 8.300 nan 0.000 0.480 375 N N 0.596 119.215 118.700 -0.136 0.000 2.381 375 N HA -0.081 4.689 4.740 0.050 0.000 0.182 375 N C 1.649 177.066 175.510 -0.156 0.000 1.025 375 N CA 1.080 54.054 53.050 -0.127 0.000 0.888 375 N CB -0.559 37.924 38.487 -0.007 0.000 0.965 375 N HN 0.371 nan 8.380 nan 0.000 0.438 376 A N -0.005 122.726 122.820 -0.149 0.000 2.235 376 A HA 0.124 4.474 4.320 0.050 0.000 0.208 376 A C 1.897 179.375 177.584 -0.176 0.000 1.172 376 A CA 0.174 52.136 52.037 -0.125 0.000 0.786 376 A CB -0.366 18.584 19.000 -0.084 0.000 0.804 376 A HN 0.197 nan 8.150 nan 0.000 0.479 377 L N -1.218 119.832 121.223 -0.289 0.000 2.418 377 L HA 0.027 4.397 4.340 0.050 0.000 0.218 377 L C 0.281 176.946 176.870 -0.341 0.000 1.125 377 L CA 0.427 55.060 54.840 -0.346 0.000 0.835 377 L CB -0.444 41.310 42.059 -0.508 0.000 0.953 377 L HN 0.479 nan 8.230 nan 0.000 0.454 378 E N 0.621 120.655 120.200 -0.276 0.000 2.416 378 E HA -0.192 4.188 4.350 0.050 0.000 0.249 378 E C -0.341 176.172 176.600 -0.145 0.000 1.124 378 E CA -0.031 56.273 56.400 -0.159 0.000 0.732 378 E CB -1.721 27.943 29.700 -0.060 0.000 1.286 378 E HN 0.417 nan 8.360 nan 0.000 0.394 379 L N 1.217 122.281 121.223 -0.265 0.000 2.439 379 L HA 0.204 4.574 4.340 0.050 0.000 0.269 379 L C 1.014 177.871 176.870 -0.021 0.000 1.179 379 L CA -0.093 54.640 54.840 -0.178 0.000 0.828 379 L CB 0.190 42.062 42.059 -0.311 0.000 1.106 379 L HN 0.153 nan 8.230 nan 0.000 0.467 380 D N -0.578 119.857 120.400 0.059 0.000 2.494 380 D HA 0.120 4.790 4.640 0.050 0.000 0.259 380 D C 0.331 176.638 176.300 0.011 0.000 1.109 380 D CA -0.659 53.364 54.000 0.039 0.000 1.040 380 D CB 0.696 41.513 40.800 0.029 0.000 1.175 380 D HN 0.348 nan 8.370 nan 0.000 0.584 381 D N -0.631 119.776 120.400 0.011 0.000 2.149 381 D HA -0.183 4.487 4.640 0.050 0.000 0.198 381 D C 1.955 178.130 176.300 -0.207 0.000 0.990 381 D CA 1.997 55.910 54.000 -0.145 0.000 0.839 381 D CB -0.203 40.603 40.800 0.010 0.000 0.948 381 D HN 0.506 nan 8.370 nan 0.000 0.460 382 S N 0.835 116.543 115.700 0.014 0.000 2.383 382 S HA -0.153 4.347 4.470 0.050 0.000 0.227 382 S C 1.524 176.144 174.600 0.033 0.000 1.026 382 S CA 0.999 59.221 58.200 0.036 0.000 0.981 382 S CB -0.072 63.029 63.200 -0.165 0.000 0.818 382 S HN 0.064 nan 8.310 nan 0.000 0.472 383 D N 2.089 122.512 120.400 0.038 0.000 2.097 383 D HA 0.010 4.680 4.640 0.050 0.000 0.197 383 D C 2.108 178.479 176.300 0.118 0.000 0.984 383 D CA 1.117 55.171 54.000 0.090 0.000 0.826 383 D CB -0.524 40.327 40.800 0.084 0.000 0.973 383 D HN 0.379 nan 8.370 nan 0.000 0.460 384 L N 1.085 122.348 121.223 0.065 0.000 2.042 384 L HA -0.196 4.174 4.340 0.050 0.000 0.210 384 L C 2.655 179.652 176.870 0.211 0.000 1.076 384 L CA 1.168 56.106 54.840 0.163 0.000 0.749 384 L CB -0.517 41.618 42.059 0.127 0.000 0.893 384 L HN -0.025 nan 8.230 nan 0.000 0.432 385 A N 0.573 123.409 122.820 0.028 0.000 1.892 385 A HA -0.226 4.124 4.320 0.050 0.000 0.218 385 A C 2.178 179.972 177.584 0.350 0.000 1.188 385 A CA 2.061 54.210 52.037 0.187 0.000 0.631 385 A CB -0.735 18.323 19.000 0.097 0.000 0.822 385 A HN 0.442 nan 8.150 nan 0.000 0.447 386 I N -2.457 118.284 120.570 0.284 0.000 2.406 386 I HA -0.116 4.084 4.170 0.050 0.000 0.249 386 I C 2.343 178.638 176.117 0.296 0.000 1.122 386 I CA 1.146 62.614 61.300 0.281 0.000 1.431 386 I CB -0.474 37.668 38.000 0.236 0.000 1.087 386 I HN 0.369 nan 8.210 nan 0.000 0.424 387 F N 2.234 122.289 119.950 0.174 0.000 2.120 387 F HA -0.261 4.304 4.527 0.063 0.000 0.300 387 F C 2.306 178.204 175.800 0.162 0.000 1.095 387 F CA 1.714 59.814 58.000 0.167 0.000 1.249 387 F CB -0.111 38.999 39.000 0.184 0.000 0.995 387 F HN -0.114 nan 8.300 nan 0.000 0.480 388 I N 0.818 121.510 120.570 0.202 0.000 2.202 388 I HA -0.216 3.984 4.170 0.050 0.000 0.242 388 I C 2.795 178.989 176.117 0.127 0.000 1.091 388 I CA 1.349 62.716 61.300 0.112 0.000 1.368 388 I CB -2.140 35.971 38.000 0.185 0.000 1.058 388 I HN 0.238 nan 8.210 nan 0.000 0.410 389 A N 0.485 123.457 122.820 0.254 0.000 1.883 389 A HA -0.169 4.181 4.320 0.050 0.000 0.217 389 A C 2.552 180.190 177.584 0.090 0.000 1.186 389 A CA 2.079 54.239 52.037 0.205 0.000 0.624 389 A CB -1.089 18.047 19.000 0.226 0.000 0.822 389 A HN 0.240 nan 8.150 nan 0.000 0.444 390 V N 0.333 120.282 119.914 0.059 0.000 2.287 390 V HA -0.313 3.837 4.120 0.050 0.000 0.248 390 V C 2.433 178.499 176.094 -0.047 0.000 1.053 390 V CA 2.201 64.508 62.300 0.013 0.000 1.027 390 V CB -0.747 31.077 31.823 0.002 0.000 0.646 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.551 119.935 120.570 -0.139 0.000 2.286 391 I HA -0.259 3.941 4.170 0.050 0.000 0.248 391 I C 2.269 178.365 176.117 -0.036 0.000 1.115 391 I CA 1.762 62.979 61.300 -0.139 0.000 1.392 391 I CB -0.314 37.546 38.000 -0.233 0.000 1.065 391 I HN 0.255 nan 8.210 nan 0.000 0.418 392 I N 0.234 120.806 120.570 0.003 0.000 2.252 392 I HA -0.213 3.987 4.170 0.050 0.000 0.245 392 I C 1.122 177.295 176.117 0.094 0.000 1.102 392 I CA 0.840 62.169 61.300 0.048 0.000 1.385 392 I CB -0.057 37.963 38.000 0.033 0.000 1.064 392 I HN 0.133 nan 8.210 nan 0.000 0.414 393 L N 1.794 123.070 121.223 0.088 0.000 2.873 393 L HA 0.163 4.533 4.340 0.050 0.000 0.236 393 L C 0.192 177.096 176.870 0.057 0.000 1.375 393 L CA 0.463 55.364 54.840 0.102 0.000 1.239 393 L CB -1.206 40.917 42.059 0.107 0.000 1.603 393 L HN 0.063 nan 8.230 nan 0.000 0.430 394 S N 0.239 115.965 115.700 0.044 0.000 2.465 394 S HA 0.305 4.805 4.470 0.050 0.000 0.279 394 S C 1.389 175.996 174.600 0.011 0.000 1.201 394 S CA -0.284 57.928 58.200 0.019 0.000 1.053 394 S CB 1.623 64.828 63.200 0.008 0.000 0.953 394 S HN 0.630 nan 8.310 nan 0.000 0.488 395 G N 1.684 110.486 108.800 0.004 0.000 2.744 395 G HA2 -0.079 3.911 3.960 0.050 0.000 0.211 395 G HA3 -0.079 3.911 3.960 0.050 0.000 0.211 395 G C 0.739 175.622 174.900 -0.027 0.000 1.143 395 G CA 0.114 45.210 45.100 -0.007 0.000 0.788 395 G HN 0.775 nan 8.290 nan 0.000 0.534 396 D N -0.257 120.122 120.400 -0.034 0.000 2.363 396 D HA 0.047 4.717 4.640 0.050 0.000 0.214 396 D C 0.636 176.875 176.300 -0.102 0.000 1.093 396 D CA -0.500 53.468 54.000 -0.054 0.000 0.837 396 D CB 0.057 40.836 40.800 -0.035 0.000 0.948 396 D HN -0.099 nan 8.370 nan 0.000 0.507 397 R N 1.629 122.051 120.500 -0.131 0.000 2.623 397 R HA 0.258 4.628 4.340 0.050 0.000 0.271 397 R C -2.249 173.830 176.300 -0.368 0.000 1.043 397 R CA -1.590 54.334 56.100 -0.292 0.000 1.083 397 R CB -0.895 29.259 30.300 -0.243 0.000 0.974 397 R HN 0.134 nan 8.270 nan 0.000 0.436 398 P HA 0.111 nan 4.420 nan 0.000 0.271 398 P C 0.574 177.711 177.300 -0.271 0.000 1.216 398 P CA 0.418 63.289 63.100 -0.381 0.000 0.771 398 P CB 0.642 32.122 31.700 -0.366 0.000 0.864 399 G N 1.667 110.395 108.800 -0.120 0.000 2.159 399 G HA2 -0.246 3.744 3.960 0.050 0.000 0.256 399 G HA3 -0.246 3.744 3.960 0.050 0.000 0.256 399 G C -0.025 174.853 174.900 -0.037 0.000 0.977 399 G CA -0.416 44.656 45.100 -0.047 0.000 0.652 399 G HN 0.454 nan 8.290 nan 0.000 0.531 400 L N 0.470 121.657 121.223 -0.060 0.000 2.453 400 L HA 0.283 4.653 4.340 0.050 0.000 0.272 400 L C 2.122 178.974 176.870 -0.031 0.000 1.182 400 L CA -0.448 54.367 54.840 -0.040 0.000 0.858 400 L CB 0.613 42.644 42.059 -0.046 0.000 1.120 400 L HN 0.122 nan 8.230 nan 0.000 0.474 401 L N 2.415 123.622 121.223 -0.026 0.000 2.084 401 L HA -0.020 4.350 4.340 0.050 0.000 0.202 401 L C 0.385 177.240 176.870 -0.024 0.000 1.074 401 L CA 1.122 55.948 54.840 -0.023 0.000 0.757 401 L CB -0.143 41.903 42.059 -0.022 0.000 0.918 401 L HN 0.679 nan 8.230 nan 0.000 0.444 402 N N -0.730 117.952 118.700 -0.029 0.000 2.800 402 N HA 0.192 4.962 4.740 0.050 0.000 0.240 402 N C 0.667 176.161 175.510 -0.025 0.000 1.096 402 N CA -0.278 52.755 53.050 -0.027 0.000 0.877 402 N CB 1.835 40.303 38.487 -0.032 0.000 1.138 402 N HN -0.144 nan 8.380 nan 0.000 0.509 403 V N 1.300 121.202 119.914 -0.021 0.000 2.295 403 V HA -0.253 3.897 4.120 0.050 0.000 0.246 403 V C 2.444 178.532 176.094 -0.010 0.000 1.049 403 V CA 1.520 63.809 62.300 -0.017 0.000 1.024 403 V CB -0.238 31.575 31.823 -0.017 0.000 0.648 403 V HN 0.600 nan 8.190 nan 0.000 0.447 404 K N 0.010 120.405 120.400 -0.009 0.000 2.020 404 K HA -0.158 4.192 4.320 0.050 0.000 0.212 404 K C 0.205 176.803 176.600 -0.002 0.000 1.050 404 K CA 2.258 58.542 56.287 -0.004 0.000 0.929 404 K CB -1.774 30.724 32.500 -0.005 0.000 0.714 404 K HN 0.429 nan 8.250 nan 0.000 0.443 405 P HA -0.096 nan 4.420 nan 0.000 0.220 405 P C 1.637 178.938 177.300 0.001 0.000 1.148 405 P CA 1.156 64.252 63.100 -0.007 0.000 0.803 405 P CB -0.083 31.605 31.700 -0.020 0.000 0.782 406 I N 0.250 120.820 120.570 0.000 0.000 2.233 406 I HA -0.183 4.017 4.170 0.050 0.000 0.243 406 I C 2.501 178.635 176.117 0.028 0.000 1.093 406 I CA 1.428 62.738 61.300 0.017 0.000 1.380 406 I CB -0.692 37.314 38.000 0.011 0.000 1.067 406 I HN -0.068 nan 8.210 nan 0.000 0.413 407 E N 0.738 120.950 120.200 0.019 0.000 2.153 407 E HA -0.234 4.146 4.350 0.050 0.000 0.194 407 E C 1.616 178.233 176.600 0.029 0.000 0.988 407 E CA 1.256 57.671 56.400 0.024 0.000 0.811 407 E CB -0.056 29.654 29.700 0.017 0.000 0.746 407 E HN 0.449 nan 8.360 nan 0.000 0.466 408 D N 0.426 120.840 120.400 0.023 0.000 2.144 408 D HA -0.109 4.561 4.640 0.050 0.000 0.200 408 D C 1.918 178.238 176.300 0.033 0.000 0.978 408 D CA 0.832 54.846 54.000 0.024 0.000 0.833 408 D CB -0.066 40.744 40.800 0.015 0.000 0.961 408 D HN 0.218 nan 8.370 nan 0.000 0.470 409 I N 0.445 121.038 120.570 0.038 0.000 2.286 409 I HA -0.205 3.995 4.170 0.050 0.000 0.245 409 I C 2.566 178.719 176.117 0.061 0.000 1.104 409 I CA 0.728 62.059 61.300 0.050 0.000 1.397 409 I CB -0.200 37.838 38.000 0.063 0.000 1.072 409 I HN -0.040 nan 8.210 nan 0.000 0.417 410 Q N 0.948 120.784 119.800 0.060 0.000 2.061 410 Q HA -0.257 4.113 4.340 0.050 0.000 0.204 410 Q C 1.722 177.766 176.000 0.074 0.000 0.984 410 Q CA 1.989 57.832 55.803 0.066 0.000 0.846 410 Q CB 0.053 28.824 28.738 0.055 0.000 0.902 410 Q HN 0.435 nan 8.270 nan 0.000 0.421 411 D N 0.086 120.524 120.400 0.064 0.000 2.104 411 D HA -0.173 4.497 4.640 0.050 0.000 0.194 411 D C 1.579 177.920 176.300 0.069 0.000 0.994 411 D CA 1.362 55.403 54.000 0.068 0.000 0.830 411 D CB -0.537 40.294 40.800 0.051 0.000 0.959 411 D HN 0.251 nan 8.370 nan 0.000 0.452 412 N N -0.047 118.687 118.700 0.057 0.000 2.149 412 N HA -0.096 4.674 4.740 0.050 0.000 0.188 412 N C 1.820 177.374 175.510 0.072 0.000 1.019 412 N CA 0.723 53.806 53.050 0.054 0.000 0.857 412 N CB -0.202 38.310 38.487 0.042 0.000 0.997 412 N HN 0.126 nan 8.380 nan 0.000 0.426 413 L N -0.179 121.096 121.223 0.086 0.000 2.056 413 L HA -0.118 4.252 4.340 0.050 0.000 0.207 413 L C 2.213 179.169 176.870 0.144 0.000 1.078 413 L CA 0.750 55.657 54.840 0.111 0.000 0.749 413 L CB -0.461 41.665 42.059 0.111 0.000 0.901 413 L HN 0.221 nan 8.230 nan 0.000 0.433 414 L N -0.679 120.639 121.223 0.158 0.000 2.079 414 L HA -0.245 4.125 4.340 0.050 0.000 0.210 414 L C 2.814 179.792 176.870 0.180 0.000 1.081 414 L CA 1.297 56.286 54.840 0.248 0.000 0.752 414 L CB -0.517 41.705 42.059 0.270 0.000 0.896 414 L HN 0.363 nan 8.230 nan 0.000 0.433 415 Q N -0.431 119.421 119.800 0.088 0.000 2.124 415 Q HA -0.208 4.162 4.340 0.050 0.000 0.202 415 Q C 2.410 178.418 176.000 0.013 0.000 0.977 415 Q CA 1.590 57.399 55.803 0.010 0.000 0.850 415 Q CB -0.277 28.468 28.738 0.013 0.000 0.901 415 Q HN 0.591 nan 8.270 nan 0.000 0.429 416 A N 0.920 123.778 122.820 0.063 0.000 1.930 416 A HA -0.142 4.208 4.320 0.050 0.000 0.217 416 A C 2.046 179.687 177.584 0.095 0.000 1.175 416 A CA 0.913 52.994 52.037 0.073 0.000 0.627 416 A CB -0.447 18.610 19.000 0.095 0.000 0.815 416 A HN 0.302 nan 8.150 nan 0.000 0.443 417 L N 0.165 121.482 121.223 0.155 0.000 2.027 417 L HA -0.114 4.257 4.340 0.050 0.000 0.206 417 L C 2.230 179.201 176.870 0.168 0.000 1.074 417 L CA 2.577 57.557 54.840 0.233 0.000 0.745 417 L CB -0.772 41.521 42.059 0.389 0.000 0.898 417 L HN 0.598 nan 8.230 nan 0.000 0.433 418 E N -0.810 119.372 120.200 -0.030 0.000 2.070 418 E HA -0.299 4.081 4.350 0.050 0.000 0.197 418 E C 2.197 178.711 176.600 -0.145 0.000 1.004 418 E CA 1.880 58.054 56.400 -0.376 0.000 0.805 418 E CB -0.279 29.021 29.700 -0.666 0.000 0.744 418 E HN 0.416 nan 8.360 nan 0.000 0.451 419 L N 1.108 122.285 121.223 -0.076 0.000 2.056 419 L HA -0.182 4.188 4.340 0.050 0.000 0.207 419 L C 2.454 179.327 176.870 0.004 0.000 1.078 419 L CA 1.942 56.761 54.840 -0.035 0.000 0.749 419 L CB -0.667 41.379 42.059 -0.023 0.000 0.901 419 L HN 0.151 nan 8.230 nan 0.000 0.433 420 Q N -0.343 119.480 119.800 0.038 0.000 2.096 420 Q HA -0.202 4.168 4.340 0.050 0.000 0.204 420 Q C 2.051 178.101 176.000 0.084 0.000 0.982 420 Q CA 2.272 58.111 55.803 0.059 0.000 0.850 420 Q CB -0.482 28.314 28.738 0.095 0.000 0.901 420 Q HN 0.619 nan 8.270 nan 0.000 0.422 421 L N -0.322 120.972 121.223 0.118 0.000 2.109 421 L HA -0.104 4.266 4.340 0.050 0.000 0.207 421 L C 2.445 179.387 176.870 0.120 0.000 1.086 421 L CA 0.931 55.875 54.840 0.172 0.000 0.760 421 L CB -0.475 41.691 42.059 0.178 0.000 0.910 421 L HN 0.127 nan 8.230 nan 0.000 0.437 422 K N 0.467 120.897 120.400 0.051 0.000 2.057 422 K HA -0.087 4.263 4.320 0.050 0.000 0.207 422 K C 2.110 178.715 176.600 0.009 0.000 1.049 422 K CA 1.271 57.571 56.287 0.022 0.000 0.931 422 K CB -0.271 32.221 32.500 -0.014 0.000 0.714 422 K HN 0.300 nan 8.250 nan 0.000 0.440 423 L N 0.539 121.760 121.223 -0.003 0.000 2.072 423 L HA -0.139 4.231 4.340 0.050 0.000 0.205 423 L C 2.100 178.930 176.870 -0.067 0.000 1.079 423 L CA 0.993 55.816 54.840 -0.029 0.000 0.752 423 L CB -0.278 41.763 42.059 -0.029 0.000 0.906 423 L HN 0.146 nan 8.230 nan 0.000 0.436 424 N N -1.384 117.265 118.700 -0.086 0.000 2.409 424 N HA -0.071 4.700 4.740 0.050 0.000 0.174 424 N C 0.547 175.766 175.510 -0.485 0.000 1.037 424 N CA 0.774 53.668 53.050 -0.260 0.000 0.898 424 N CB 0.396 38.735 38.487 -0.247 0.000 1.010 424 N HN 0.240 nan 8.380 nan 0.000 0.445 425 H N -0.611 118.444 119.070 -0.024 0.000 2.535 425 H HA 0.252 4.839 4.556 0.050 0.000 0.232 425 H C -1.791 173.527 175.328 -0.017 0.000 1.405 425 H CA -1.206 54.827 56.048 -0.025 0.000 1.224 425 H CB 1.251 30.995 29.762 -0.029 0.000 1.763 425 H HN 0.282 nan 8.280 nan 0.000 0.529 426 P HA -0.148 nan 4.420 nan 0.000 0.218 426 P C 0.762 178.080 177.300 0.030 0.000 1.148 426 P CA 1.232 64.346 63.100 0.023 0.000 0.822 426 P CB 0.512 32.210 31.700 -0.005 0.000 0.784 427 E N -0.762 119.458 120.200 0.034 0.000 2.465 427 E HA 0.124 4.504 4.350 0.050 0.000 0.195 427 E C 0.159 176.777 176.600 0.030 0.000 1.028 427 E CA -0.176 56.239 56.400 0.026 0.000 0.899 427 E CB 0.244 29.952 29.700 0.014 0.000 1.032 427 E HN 0.010 nan 8.360 nan 0.000 0.468 428 S N 1.333 117.061 115.700 0.046 0.000 2.411 428 S HA 0.107 4.607 4.470 0.050 0.000 0.294 428 S C -0.027 174.583 174.600 0.016 0.000 1.115 428 S CA -0.426 57.788 58.200 0.023 0.000 1.071 428 S CB 0.831 64.037 63.200 0.011 0.000 0.967 428 S HN 0.148 nan 8.310 nan 0.000 0.488 429 S N 4.633 120.337 115.700 0.007 0.000 2.515 429 S HA 0.054 4.554 4.470 0.050 0.000 0.285 429 S C 0.426 175.037 174.600 0.018 0.000 1.265 429 S CA 0.148 58.355 58.200 0.013 0.000 1.079 429 S CB -0.139 63.066 63.200 0.007 0.000 0.877 429 S HN 0.815 nan 8.310 nan 0.000 0.493 430 Q N 1.814 121.637 119.800 0.039 0.000 2.457 430 Q HA -0.199 4.171 4.340 0.050 0.000 0.283 430 Q C 0.533 176.571 176.000 0.064 0.000 1.234 430 Q CA 0.681 56.521 55.803 0.061 0.000 0.877 430 Q CB -2.128 26.639 28.738 0.048 0.000 1.250 430 Q HN 0.809 nan 8.270 nan 0.000 0.481 431 L N -0.810 120.448 121.223 0.059 0.000 2.042 431 L HA -0.110 4.260 4.340 0.050 0.000 0.210 431 L C 1.815 178.738 176.870 0.090 0.000 1.076 431 L CA 2.221 57.075 54.840 0.024 0.000 0.749 431 L CB -0.541 41.502 42.059 -0.026 0.000 0.893 431 L HN 0.396 nan 8.230 nan 0.000 0.432 432 F N 0.289 120.246 119.950 0.011 0.000 2.069 432 F HA -0.244 4.302 4.527 0.030 0.000 0.298 432 F C 2.351 178.189 175.800 0.063 0.000 1.113 432 F CA 1.829 59.857 58.000 0.047 0.000 1.214 432 F CB -0.804 38.227 39.000 0.051 0.000 0.978 432 F HN 0.150 nan 8.300 nan 0.000 0.474 433 A N -0.031 122.832 122.820 0.071 0.000 1.933 433 A HA -0.196 4.154 4.320 0.050 0.000 0.218 433 A C 2.268 179.834 177.584 -0.031 0.000 1.175 433 A CA 1.750 53.774 52.037 -0.021 0.000 0.628 433 A CB -0.708 18.329 19.000 0.061 0.000 0.814 433 A HN 0.454 nan 8.150 nan 0.000 0.444 434 K N -0.407 119.991 120.400 -0.003 0.000 2.044 434 K HA -0.107 4.244 4.320 0.050 0.000 0.210 434 K C 1.880 178.486 176.600 0.011 0.000 1.049 434 K CA 1.540 57.825 56.287 -0.004 0.000 0.927 434 K CB -0.409 32.075 32.500 -0.028 0.000 0.713 434 K HN 0.463 nan 8.250 nan 0.000 0.443 435 L N 0.884 122.100 121.223 -0.012 0.000 2.083 435 L HA -0.189 4.181 4.340 0.050 0.000 0.209 435 L C 2.332 179.309 176.870 0.178 0.000 1.083 435 L CA 1.041 55.933 54.840 0.086 0.000 0.752 435 L CB -0.379 41.726 42.059 0.076 0.000 0.899 435 L HN 0.245 nan 8.230 nan 0.000 0.433 436 L N -0.733 120.466 121.223 -0.041 0.000 2.093 436 L HA -0.230 4.140 4.340 0.050 0.000 0.208 436 L C 2.616 179.506 176.870 0.034 0.000 1.085 436 L CA 0.900 55.702 54.840 -0.064 0.000 0.755 436 L CB -0.395 41.525 42.059 -0.231 0.000 0.904 436 L HN 0.291 nan 8.230 nan 0.000 0.435 437 Q N 0.444 120.273 119.800 0.048 0.000 2.124 437 Q HA -0.184 4.186 4.340 0.050 0.000 0.202 437 Q C 2.119 178.210 176.000 0.152 0.000 0.977 437 Q CA 1.498 57.348 55.803 0.080 0.000 0.850 437 Q CB 0.047 28.823 28.738 0.064 0.000 0.901 437 Q HN 0.130 nan 8.270 nan 0.000 0.429 438 K N -0.084 120.457 120.400 0.236 0.000 2.103 438 K HA -0.124 4.226 4.320 0.050 0.000 0.207 438 K C 2.026 178.837 176.600 0.352 0.000 1.048 438 K CA 1.611 58.132 56.287 0.390 0.000 0.930 438 K CB -0.391 32.455 32.500 0.577 0.000 0.716 438 K HN 0.420 nan 8.250 nan 0.000 0.444 439 M N 0.204 119.973 119.600 0.282 0.000 2.159 439 M HA -0.130 4.381 4.480 0.050 0.000 0.263 439 M C 2.063 178.399 176.300 0.060 0.000 1.063 439 M CA 1.647 57.019 55.300 0.119 0.000 1.110 439 M CB -0.614 31.990 32.600 0.007 0.000 1.374 439 M HN 0.041 nan 8.290 nan 0.000 0.411 440 T N 0.243 114.839 114.554 0.070 0.000 2.777 440 T HA -0.128 4.252 4.350 0.050 0.000 0.266 440 T C 1.263 175.994 174.700 0.052 0.000 1.040 440 T CA 1.453 63.582 62.100 0.048 0.000 1.141 440 T CB -0.398 68.498 68.868 0.047 0.000 0.868 440 T HN 0.339 nan 8.240 nan 0.000 0.444 441 D N 1.253 121.708 120.400 0.093 0.000 2.144 441 D HA -0.014 4.656 4.640 0.050 0.000 0.199 441 D C 2.082 178.372 176.300 -0.016 0.000 0.984 441 D CA 0.619 54.673 54.000 0.091 0.000 0.834 441 D CB -0.451 40.480 40.800 0.217 0.000 0.955 441 D HN 0.307 nan 8.370 nan 0.000 0.465 442 L N 0.438 121.623 121.223 -0.063 0.000 2.083 442 L HA -0.134 4.236 4.340 0.050 0.000 0.209 442 L C 2.566 179.370 176.870 -0.109 0.000 1.083 442 L CA 1.054 55.769 54.840 -0.208 0.000 0.752 442 L CB -0.139 41.807 42.059 -0.189 0.000 0.899 442 L HN -0.033 nan 8.230 nan 0.000 0.433 443 R N -0.908 119.569 120.500 -0.039 0.000 2.096 443 R HA -0.165 4.205 4.340 0.050 0.000 0.235 443 R C 2.306 178.603 176.300 -0.005 0.000 1.127 443 R CA 0.913 57.009 56.100 -0.006 0.000 0.968 443 R CB -0.266 30.042 30.300 0.013 0.000 0.861 443 R HN 0.344 nan 8.270 nan 0.000 0.440 444 Q N 0.910 120.703 119.800 -0.012 0.000 2.046 444 Q HA -0.066 4.304 4.340 0.050 0.000 0.200 444 Q C 2.184 178.167 176.000 -0.028 0.000 0.975 444 Q CA 1.375 57.173 55.803 -0.008 0.000 0.836 444 Q CB -0.233 28.507 28.738 0.003 0.000 0.896 444 Q HN 0.348 nan 8.270 nan 0.000 0.428 445 I N -0.130 120.398 120.570 -0.070 0.000 2.194 445 I HA -0.304 3.896 4.170 0.050 0.000 0.246 445 I C 2.193 178.268 176.117 -0.072 0.000 1.093 445 I CA 1.019 62.252 61.300 -0.112 0.000 1.355 445 I CB -0.204 37.644 38.000 -0.254 0.000 1.046 445 I HN -0.008 nan 8.210 nan 0.000 0.413 446 V N -0.315 119.572 119.914 -0.045 0.000 2.488 446 V HA -0.219 3.931 4.120 0.050 0.000 0.246 446 V C 2.401 178.528 176.094 0.054 0.000 1.046 446 V CA 2.097 64.405 62.300 0.014 0.000 1.053 446 V CB -0.794 31.053 31.823 0.039 0.000 0.679 446 V HN 0.437 nan 8.190 nan 0.000 0.458 447 T N 0.134 114.709 114.554 0.036 0.000 2.635 447 T HA -0.252 4.129 4.350 0.050 0.000 0.267 447 T C 1.817 176.530 174.700 0.021 0.000 1.040 447 T CA 2.048 64.170 62.100 0.037 0.000 1.156 447 T CB -0.263 68.620 68.868 0.025 0.000 0.863 447 T HN 0.611 nan 8.240 nan 0.000 0.430 448 E N -0.250 119.952 120.200 0.004 0.000 2.077 448 E HA -0.176 4.204 4.350 0.050 0.000 0.193 448 E C 2.093 178.675 176.600 -0.031 0.000 0.989 448 E CA 1.187 57.570 56.400 -0.028 0.000 0.800 448 E CB -0.243 29.432 29.700 -0.042 0.000 0.746 448 E HN 0.652 nan 8.360 nan 0.000 0.452 449 H N 0.561 119.587 119.070 -0.072 0.000 2.353 449 H HA -0.095 4.492 4.556 0.052 0.000 0.300 449 H C 1.941 177.269 175.328 -0.000 0.000 1.090 449 H CA 1.622 57.657 56.048 -0.021 0.000 1.327 449 H CB 0.108 29.838 29.762 -0.053 0.000 1.383 449 H HN -0.072 nan 8.280 nan 0.000 0.508 450 V N 0.545 120.502 119.914 0.072 0.000 2.667 450 V HA -0.190 3.960 4.120 0.050 0.000 0.252 450 V C 2.295 178.392 176.094 0.005 0.000 1.065 450 V CA 1.696 64.015 62.300 0.032 0.000 1.083 450 V CB -0.451 31.411 31.823 0.065 0.000 0.692 450 V HN 0.502 nan 8.190 nan 0.000 0.468 451 Q N -0.268 119.510 119.800 -0.037 0.000 2.061 451 Q HA -0.187 4.183 4.340 0.050 0.000 0.204 451 Q C 2.317 178.222 176.000 -0.159 0.000 0.984 451 Q CA 1.720 57.473 55.803 -0.082 0.000 0.846 451 Q CB -0.205 28.480 28.738 -0.089 0.000 0.902 451 Q HN 0.547 nan 8.270 nan 0.000 0.421 452 L N 0.147 121.223 121.223 -0.246 0.000 2.046 452 L HA -0.210 4.160 4.340 0.050 0.000 0.208 452 L C 2.317 179.041 176.870 -0.244 0.000 1.077 452 L CA 0.881 55.484 54.840 -0.396 0.000 0.747 452 L CB -0.459 41.100 42.059 -0.834 0.000 0.896 452 L HN 0.302 nan 8.230 nan 0.000 0.432 453 L N -0.838 120.328 121.223 -0.095 0.000 2.042 453 L HA -0.253 4.117 4.340 0.050 0.000 0.210 453 L C 2.847 179.693 176.870 -0.040 0.000 1.076 453 L CA 1.250 56.096 54.840 0.009 0.000 0.749 453 L CB -0.569 41.456 42.059 -0.056 0.000 0.893 453 L HN 0.372 nan 8.230 nan 0.000 0.432 454 Q N -0.263 119.481 119.800 -0.093 0.000 2.030 454 Q HA -0.194 4.176 4.340 0.050 0.000 0.204 454 Q C 2.394 178.249 176.000 -0.242 0.000 0.986 454 Q CA 1.825 57.463 55.803 -0.275 0.000 0.843 454 Q CB -0.286 28.335 28.738 -0.194 0.000 0.904 454 Q HN 0.383 nan 8.270 nan 0.000 0.420 455 V N 1.271 121.062 119.914 -0.204 0.000 2.332 455 V HA -0.289 3.861 4.120 0.050 0.000 0.248 455 V C 2.321 178.287 176.094 -0.213 0.000 1.055 455 V CA 1.626 63.802 62.300 -0.208 0.000 1.038 455 V CB -0.518 31.166 31.823 -0.233 0.000 0.651 455 V HN 0.325 nan 8.190 nan 0.000 0.450 456 I N -0.219 120.215 120.570 -0.225 0.000 2.252 456 I HA -0.218 3.982 4.170 0.050 0.000 0.245 456 I C 2.663 178.696 176.117 -0.141 0.000 1.102 456 I CA 1.584 62.751 61.300 -0.223 0.000 1.385 456 I CB -0.455 37.398 38.000 -0.245 0.000 1.064 456 I HN 0.284 nan 8.210 nan 0.000 0.414 457 K N 1.897 122.217 120.400 -0.132 0.000 2.057 457 K HA -0.209 4.141 4.320 0.050 0.000 0.207 457 K C 1.965 178.489 176.600 -0.126 0.000 1.049 457 K CA 1.683 57.900 56.287 -0.117 0.000 0.931 457 K CB -0.079 32.282 32.500 -0.231 0.000 0.714 457 K HN 0.247 nan 8.250 nan 0.000 0.440 458 K N -0.235 120.069 120.400 -0.159 0.000 2.148 458 K HA -0.069 4.281 4.320 0.050 0.000 0.204 458 K C 1.717 178.259 176.600 -0.097 0.000 1.050 458 K CA 1.807 58.017 56.287 -0.128 0.000 0.942 458 K CB 0.112 32.529 32.500 -0.138 0.000 0.724 458 K HN 0.472 nan 8.250 nan 0.000 0.446 459 T N -2.683 111.809 114.554 -0.104 0.000 3.041 459 T HA 0.166 4.546 4.350 0.050 0.000 0.276 459 T C 0.163 174.818 174.700 -0.074 0.000 0.948 459 T CA -0.526 61.521 62.100 -0.088 0.000 0.885 459 T CB 0.474 69.278 68.868 -0.106 0.000 1.175 459 T HN -0.183 nan 8.240 nan 0.000 0.529 460 E N 1.775 121.932 120.200 -0.072 0.000 2.232 460 E HA 0.409 4.789 4.350 0.050 0.000 0.264 460 E C -0.048 176.548 176.600 -0.007 0.000 0.973 460 E CA -0.446 55.933 56.400 -0.035 0.000 0.849 460 E CB 1.663 31.341 29.700 -0.036 0.000 1.198 460 E HN 0.169 nan 8.360 nan 0.000 0.407 461 T N 0.749 115.313 114.554 0.015 0.000 2.716 461 T HA -0.041 4.339 4.350 0.050 0.000 0.335 461 T C -0.414 174.311 174.700 0.041 0.000 1.081 461 T CA -0.337 61.778 62.100 0.026 0.000 1.073 461 T CB 0.056 68.944 68.868 0.032 0.000 0.993 461 T HN 0.179 nan 8.240 nan 0.000 0.547 462 D N 3.380 123.809 120.400 0.048 0.000 2.417 462 D HA 0.110 4.780 4.640 0.050 0.000 0.250 462 D C 0.851 177.209 176.300 0.097 0.000 1.166 462 D CA -0.071 53.971 54.000 0.071 0.000 0.881 462 D CB 0.566 41.404 40.800 0.063 0.000 1.164 462 D HN 0.381 nan 8.370 nan 0.000 0.467 463 M N 0.239 119.924 119.600 0.141 0.000 2.495 463 M HA 0.016 4.526 4.480 0.050 0.000 0.237 463 M C 0.314 176.724 176.300 0.184 0.000 1.131 463 M CA -0.059 55.359 55.300 0.196 0.000 1.032 463 M CB -0.785 32.014 32.600 0.331 0.000 1.513 463 M HN 0.244 nan 8.290 nan 0.000 0.488 464 S N 1.970 117.755 115.700 0.142 0.000 3.524 464 S HA -0.122 4.378 4.470 0.050 0.000 0.377 464 S C 0.103 174.784 174.600 0.135 0.000 0.949 464 S CA -0.131 58.138 58.200 0.116 0.000 1.264 464 S CB -1.185 62.068 63.200 0.089 0.000 0.918 464 S HN 0.332 nan 8.310 nan 0.000 0.517 465 L N 2.712 124.036 121.223 0.167 0.000 2.529 465 L HA 0.110 4.480 4.340 0.050 0.000 0.287 465 L C 1.342 178.290 176.870 0.129 0.000 1.241 465 L CA 0.731 55.686 54.840 0.192 0.000 0.857 465 L CB 0.111 42.311 42.059 0.235 0.000 1.113 465 L HN 0.501 nan 8.230 nan 0.000 0.504 466 H N 5.728 124.833 119.070 0.058 0.000 2.928 466 H HA 0.012 4.598 4.556 0.050 0.000 0.338 466 H C -1.629 173.686 175.328 -0.022 0.000 1.047 466 H CA -1.041 55.011 56.048 0.008 0.000 1.435 466 H CB 1.145 30.888 29.762 -0.033 0.000 1.428 466 H HN 0.394 nan 8.280 nan 0.000 0.590 467 P HA -0.192 nan 4.420 nan 0.000 0.218 467 P C 1.805 179.120 177.300 0.026 0.000 1.148 467 P CA 0.638 63.689 63.100 -0.082 0.000 0.822 467 P CB 0.242 31.849 31.700 -0.156 0.000 0.784 468 L N -0.913 120.443 121.223 0.222 0.000 2.017 468 L HA -0.143 4.227 4.340 0.050 0.000 0.208 468 L C 2.131 178.940 176.870 -0.102 0.000 1.073 468 L CA 1.889 56.774 54.840 0.075 0.000 0.745 468 L CB -1.445 40.644 42.059 0.050 0.000 0.894 468 L HN -0.166 nan 8.230 nan 0.000 0.432 469 L N -0.521 120.619 121.223 -0.139 0.000 2.131 469 L HA -0.180 4.190 4.340 0.050 0.000 0.210 469 L C 2.595 179.148 176.870 -0.528 0.000 1.092 469 L CA 1.490 56.053 54.840 -0.462 0.000 0.759 469 L CB -1.414 40.415 42.059 -0.384 0.000 0.903 469 L HN 0.451 nan 8.230 nan 0.000 0.435 470 Q N -0.397 119.304 119.800 -0.165 0.000 2.045 470 Q HA -0.248 4.122 4.340 0.050 0.000 0.206 470 Q C 2.036 177.988 176.000 -0.080 0.000 0.991 470 Q CA 1.896 57.678 55.803 -0.036 0.000 0.851 470 Q CB -0.245 28.515 28.738 0.037 0.000 0.911 470 Q HN 0.605 nan 8.270 nan 0.000 0.418 471 E N 0.545 120.688 120.200 -0.094 0.000 2.085 471 E HA -0.193 4.187 4.350 0.050 0.000 0.194 471 E C 2.026 178.550 176.600 -0.127 0.000 0.994 471 E CA 1.080 57.431 56.400 -0.082 0.000 0.801 471 E CB -0.222 29.438 29.700 -0.067 0.000 0.743 471 E HN 0.383 nan 8.360 nan 0.000 0.453 472 I N 0.224 120.669 120.570 -0.208 0.000 2.252 472 I HA -0.251 3.949 4.170 0.050 0.000 0.245 472 I C 1.964 177.987 176.117 -0.156 0.000 1.102 472 I CA 0.958 62.126 61.300 -0.221 0.000 1.385 472 I CB -0.161 37.667 38.000 -0.286 0.000 1.064 472 I HN 0.086 nan 8.210 nan 0.000 0.414 473 Y N 0.787 120.952 120.300 -0.226 0.000 2.395 473 Y HA -0.081 4.498 4.550 0.048 0.000 0.293 473 Y C 2.415 177.911 175.900 -0.672 0.000 1.123 473 Y CA 0.266 58.056 58.100 -0.517 0.000 1.227 473 Y CB -0.787 37.306 38.460 -0.612 0.000 1.012 473 Y HN 0.072 nan 8.280 nan 0.000 0.552 474 K N 0.504 120.807 120.400 -0.161 0.000 2.059 474 K HA -0.231 4.119 4.320 0.050 0.000 0.212 474 K C 0.895 177.495 176.600 -0.000 0.000 1.050 474 K CA 2.195 58.468 56.287 -0.023 0.000 0.927 474 K CB -0.135 32.374 32.500 0.016 0.000 0.714 474 K HN 0.252 nan 8.250 nan 0.000 0.447 475 D N -0.169 120.190 120.400 -0.068 0.000 2.327 475 D HA 0.011 4.681 4.640 0.050 0.000 0.205 475 D C 1.695 177.987 176.300 -0.014 0.000 0.989 475 D CA 0.491 54.476 54.000 -0.025 0.000 0.873 475 D CB 0.225 40.989 40.800 -0.060 0.000 0.955 475 D HN 0.277 nan 8.370 nan 0.000 0.515 476 L N -1.445 119.716 121.223 -0.104 0.000 2.529 476 L HA 0.198 4.568 4.340 0.050 0.000 0.223 476 L C 0.898 177.833 176.870 0.110 0.000 1.113 476 L CA -0.200 54.635 54.840 -0.008 0.000 0.861 476 L CB -0.640 41.374 42.059 -0.075 0.000 1.012 476 L HN -0.203 nan 8.230 nan 0.000 0.461 477 Y N 0.000 120.329 120.300 0.048 0.000 2.660 477 Y HA 0.000 4.581 4.550 0.051 0.000 0.201 477 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 477 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758