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 2q6r_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKXXXXXSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.592 176.600 -0.013 0.000 1.382 207 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 207 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 208 S N 0.550 116.241 115.700 -0.014 0.000 2.547 208 S HA 0.060 4.532 4.470 0.003 0.000 0.235 208 S C 1.746 176.339 174.600 -0.012 0.000 0.980 208 S CA 0.988 59.178 58.200 -0.016 0.000 0.941 208 S CB 0.194 63.383 63.200 -0.017 0.000 0.763 208 S HN 0.510 nan 8.310 nan 0.000 0.532 209 A N 2.157 124.971 122.820 -0.010 0.000 1.911 209 A HA -0.019 4.303 4.320 0.003 0.000 0.212 209 A C 1.647 179.227 177.584 -0.007 0.000 1.189 209 A CA 1.164 53.197 52.037 -0.007 0.000 0.639 209 A CB -0.428 18.569 19.000 -0.005 0.000 0.839 209 A HN 0.569 nan 8.150 nan 0.000 0.449 210 D N 0.259 120.653 120.400 -0.010 0.000 2.317 210 D HA -0.049 4.593 4.640 0.003 0.000 0.211 210 D C 1.580 177.871 176.300 -0.014 0.000 0.966 210 D CA 0.482 54.473 54.000 -0.015 0.000 0.876 210 D CB -0.315 40.474 40.800 -0.018 0.000 0.927 210 D HN 0.433 nan 8.370 nan 0.000 0.519 211 L N -0.284 120.933 121.223 -0.010 0.000 2.156 211 L HA 0.032 4.374 4.340 0.003 0.000 0.208 211 L C 2.411 179.282 176.870 0.002 0.000 1.095 211 L CA 0.507 55.343 54.840 -0.006 0.000 0.770 211 L CB -0.179 41.871 42.059 -0.015 0.000 0.914 211 L HN -0.035 nan 8.230 nan 0.000 0.439 212 R N 0.455 120.955 120.500 0.000 0.000 2.075 212 R HA -0.014 4.328 4.340 0.003 0.000 0.232 212 R C 2.305 178.619 176.300 0.023 0.000 1.126 212 R CA 1.422 57.526 56.100 0.007 0.000 0.963 212 R CB -1.007 29.293 30.300 0.001 0.000 0.858 212 R HN 0.291 nan 8.270 nan 0.000 0.435 213 A N 0.998 123.828 122.820 0.016 0.000 1.969 213 A HA -0.106 4.216 4.320 0.003 0.000 0.218 213 A C 2.152 179.745 177.584 0.015 0.000 1.169 213 A CA 0.970 53.020 52.037 0.022 0.000 0.635 213 A CB -0.418 18.582 19.000 -0.000 0.000 0.810 213 A HN 0.211 nan 8.150 nan 0.000 0.445 214 L N -0.296 120.924 121.223 -0.006 0.000 2.027 214 L HA 0.020 4.362 4.340 0.003 0.000 0.206 214 L C 2.644 179.569 176.870 0.092 0.000 1.074 214 L CA 2.083 56.916 54.840 -0.010 0.000 0.745 214 L CB -0.875 41.178 42.059 -0.010 0.000 0.898 214 L HN 0.319 nan 8.230 nan 0.000 0.433 215 A N -0.434 122.440 122.820 0.089 0.000 1.865 215 A HA -0.251 4.071 4.320 0.003 0.000 0.217 215 A C 2.413 180.101 177.584 0.174 0.000 1.191 215 A CA 1.989 54.097 52.037 0.119 0.000 0.623 215 A CB -0.766 18.273 19.000 0.065 0.000 0.826 215 A HN 0.400 nan 8.150 nan 0.000 0.444 216 K N -0.377 120.113 120.400 0.150 0.000 2.059 216 K HA -0.249 4.073 4.320 0.003 0.000 0.212 216 K C 1.805 178.600 176.600 0.324 0.000 1.050 216 K CA 2.384 58.791 56.287 0.200 0.000 0.927 216 K CB -0.482 32.108 32.500 0.150 0.000 0.714 216 K HN 0.896 nan 8.250 nan 0.000 0.447 217 H N -0.991 118.173 119.070 0.157 0.000 2.539 217 H HA 0.174 4.732 4.556 0.004 0.000 0.269 217 H C 1.761 177.183 175.328 0.157 0.000 0.980 217 H CA 0.100 56.234 56.048 0.142 0.000 1.152 217 H CB 0.224 30.040 29.762 0.088 0.000 1.407 217 H HN 0.057 nan 8.280 nan 0.000 0.564 218 L N -0.353 121.140 121.223 0.451 0.000 2.162 218 L HA -0.070 4.272 4.340 0.003 0.000 0.205 218 L C 2.164 179.320 176.870 0.475 0.000 1.086 218 L CA 0.786 55.877 54.840 0.417 0.000 0.778 218 L CB -0.467 41.834 42.059 0.402 0.000 0.928 218 L HN 0.325 nan 8.230 nan 0.000 0.446 219 Y N 1.024 121.468 120.300 0.240 0.000 2.242 219 Y HA -0.262 4.290 4.550 0.003 0.000 0.291 219 Y C 2.211 178.245 175.900 0.223 0.000 1.137 219 Y CA 1.599 59.802 58.100 0.171 0.000 1.181 219 Y CB -0.134 38.368 38.460 0.071 0.000 0.989 219 Y HN 0.174 nan 8.280 nan 0.000 0.527 220 D N -0.601 119.887 120.400 0.146 0.000 2.117 220 D HA -0.148 4.494 4.640 0.003 0.000 0.197 220 D C 2.249 178.535 176.300 -0.024 0.000 0.987 220 D CA 1.713 55.720 54.000 0.011 0.000 0.829 220 D CB -0.106 40.729 40.800 0.059 0.000 0.961 220 D HN 0.371 nan 8.370 nan 0.000 0.460 221 S N -0.513 115.208 115.700 0.035 0.000 2.414 221 S HA -0.106 4.366 4.470 0.003 0.000 0.227 221 S C 1.794 176.515 174.600 0.202 0.000 1.022 221 S CA 0.107 58.339 58.200 0.053 0.000 0.958 221 S CB -0.259 62.931 63.200 -0.017 0.000 0.797 221 S HN 0.364 nan 8.310 nan 0.000 0.493 222 Y N 2.523 122.945 120.300 0.204 0.000 2.128 222 Y HA -0.180 4.372 4.550 0.003 0.000 0.284 222 Y C 1.977 177.870 175.900 -0.013 0.000 1.154 222 Y CA 1.402 59.532 58.100 0.050 0.000 1.149 222 Y CB -0.284 38.175 38.460 -0.001 0.000 0.976 222 Y HN 0.093 nan 8.280 nan 0.000 0.505 223 I N 1.479 122.083 120.570 0.057 0.000 2.264 223 I HA -0.301 3.871 4.170 0.003 0.000 0.248 223 I C 2.222 178.277 176.117 -0.105 0.000 1.111 223 I CA 2.278 63.530 61.300 -0.080 0.000 1.382 223 I CB -1.204 36.648 38.000 -0.246 0.000 1.060 223 I HN 0.477 nan 8.210 nan 0.000 0.418 224 K N -0.359 119.972 120.400 -0.114 0.000 2.262 224 K HA 0.094 4.416 4.320 0.003 0.000 0.200 224 K C 1.941 178.410 176.600 -0.217 0.000 1.049 224 K CA 0.865 57.074 56.287 -0.130 0.000 0.979 224 K CB -0.280 32.161 32.500 -0.098 0.000 0.773 224 K HN -0.058 nan 8.250 nan 0.000 0.474 225 S N 0.276 115.764 115.700 -0.353 0.000 2.406 225 S HA 0.087 4.559 4.470 0.003 0.000 0.228 225 S C -0.239 173.842 174.600 -0.865 0.000 1.020 225 S CA 0.502 58.305 58.200 -0.662 0.000 0.965 225 S CB -0.157 62.495 63.200 -0.914 0.000 0.798 225 S HN 0.252 nan 8.310 nan 0.000 0.488 226 F N 1.603 121.372 119.950 -0.301 0.000 2.382 226 F HA 0.393 4.922 4.527 0.003 0.000 0.361 226 F C -1.731 173.937 175.800 -0.220 0.000 1.109 226 F CA -2.549 55.260 58.000 -0.318 0.000 1.031 226 F CB 1.165 39.838 39.000 -0.546 0.000 1.234 226 F HN -0.102 nan 8.300 nan 0.000 0.445 227 P HA -0.108 nan 4.420 nan 0.000 0.219 227 P C 0.231 177.541 177.300 0.017 0.000 1.150 227 P CA 0.914 64.012 63.100 -0.005 0.000 0.814 227 P CB 0.802 32.499 31.700 -0.005 0.000 0.787 228 L N 1.474 122.715 121.223 0.030 0.000 2.277 228 L HA 0.327 4.669 4.340 0.003 0.000 0.284 228 L C 0.351 177.237 176.870 0.028 0.000 1.028 228 L CA -0.472 54.388 54.840 0.033 0.000 0.835 228 L CB 0.713 42.794 42.059 0.036 0.000 1.215 228 L HN -0.073 nan 8.230 nan 0.000 0.425 229 T N 0.233 114.822 114.554 0.057 0.000 2.824 229 T HA 0.258 4.610 4.350 0.003 0.000 0.277 229 T C 1.034 175.803 174.700 0.116 0.000 0.975 229 T CA -0.405 61.760 62.100 0.109 0.000 0.966 229 T CB 1.045 70.018 68.868 0.175 0.000 1.054 229 T HN 0.613 nan 8.240 nan 0.000 0.533 230 K N 0.044 120.540 120.400 0.161 0.000 2.057 230 K HA -0.028 4.294 4.320 0.003 0.000 0.206 230 K C 2.513 179.178 176.600 0.110 0.000 1.050 230 K CA 1.102 57.468 56.287 0.131 0.000 0.935 230 K CB -0.865 31.721 32.500 0.142 0.000 0.715 230 K HN 0.714 nan 8.250 nan 0.000 0.439 231 A N 1.641 124.534 122.820 0.122 0.000 1.917 231 A HA -0.248 4.074 4.320 0.003 0.000 0.219 231 A C 2.040 179.671 177.584 0.078 0.000 1.182 231 A CA 2.020 54.115 52.037 0.097 0.000 0.633 231 A CB -0.459 18.610 19.000 0.114 0.000 0.819 231 A HN 0.373 nan 8.150 nan 0.000 0.448 232 K N -0.790 119.659 120.400 0.082 0.000 2.116 232 K HA 0.099 4.421 4.320 0.003 0.000 0.203 232 K C 2.122 178.759 176.600 0.061 0.000 1.052 232 K CA 0.912 57.238 56.287 0.065 0.000 0.952 232 K CB -0.252 32.286 32.500 0.063 0.000 0.729 232 K HN 0.367 nan 8.250 nan 0.000 0.446 233 A N 1.395 124.258 122.820 0.071 0.000 1.930 233 A HA -0.105 4.217 4.320 0.003 0.000 0.217 233 A C 1.915 179.540 177.584 0.068 0.000 1.175 233 A CA 1.006 53.089 52.037 0.076 0.000 0.627 233 A CB -0.274 18.778 19.000 0.087 0.000 0.815 233 A HN 0.174 nan 8.150 nan 0.000 0.443 234 R N -0.046 120.492 120.500 0.063 0.000 2.115 234 R HA 0.112 4.454 4.340 0.003 0.000 0.226 234 R C 2.263 178.581 176.300 0.030 0.000 1.100 234 R CA 1.246 57.375 56.100 0.048 0.000 0.980 234 R CB -1.530 28.798 30.300 0.047 0.000 0.875 234 R HN 0.493 nan 8.270 nan 0.000 0.445 235 A N 1.189 124.028 122.820 0.032 0.000 1.902 235 A HA -0.083 4.239 4.320 0.003 0.000 0.217 235 A C 2.288 179.878 177.584 0.009 0.000 1.181 235 A CA 1.170 53.219 52.037 0.020 0.000 0.623 235 A CB -0.454 18.561 19.000 0.026 0.000 0.818 235 A HN 0.189 nan 8.150 nan 0.000 0.443 236 I N -0.587 119.992 120.570 0.016 0.000 2.233 236 I HA -0.206 3.966 4.170 0.003 0.000 0.243 236 I C 2.412 178.510 176.117 -0.032 0.000 1.093 236 I CA 0.845 62.147 61.300 0.004 0.000 1.380 236 I CB -0.292 37.725 38.000 0.029 0.000 1.067 236 I HN 0.280 nan 8.210 nan 0.000 0.413 237 L N 0.380 121.590 121.223 -0.021 0.000 1.989 237 L HA -0.215 4.127 4.340 0.003 0.000 0.211 237 L C 2.622 179.436 176.870 -0.093 0.000 1.071 237 L CA 2.132 56.930 54.840 -0.071 0.000 0.749 237 L CB -0.988 41.075 42.059 0.006 0.000 0.890 237 L HN 0.414 nan 8.230 nan 0.000 0.431 238 T N -2.822 111.706 114.554 -0.044 0.000 3.163 238 T HA 0.079 4.431 4.350 0.003 0.000 0.260 238 T C 1.388 176.059 174.700 -0.048 0.000 1.156 238 T CA 0.436 62.511 62.100 -0.041 0.000 1.072 238 T CB -0.298 68.559 68.868 -0.017 0.000 0.937 238 T HN 0.557 nan 8.240 nan 0.000 0.528 239 G N 1.656 110.422 108.800 -0.057 0.000 2.203 239 G HA2 -0.326 3.636 3.960 0.003 0.000 0.263 239 G HA3 -0.326 3.636 3.960 0.003 0.000 0.263 239 G C 0.218 175.102 174.900 -0.027 0.000 1.012 239 G CA 0.469 45.540 45.100 -0.047 0.000 0.749 239 G HN 0.649 nan 8.290 nan 0.000 0.512 240 K N 0.788 121.177 120.400 -0.018 0.000 3.095 240 K HA 0.448 4.770 4.320 0.003 0.000 0.220 240 K C 0.804 177.402 176.600 -0.003 0.000 1.216 240 K CA 0.570 56.851 56.287 -0.010 0.000 1.167 240 K CB -0.051 32.444 32.500 -0.007 0.000 1.199 240 K HN 0.711 nan 8.250 nan 0.000 0.458 241 T N -4.840 109.713 114.554 -0.003 0.000 2.668 241 T HA -0.066 4.286 4.350 0.003 0.000 0.228 241 T C -0.461 174.240 174.700 0.002 0.000 2.313 241 T CA -0.854 61.246 62.100 0.000 0.000 0.951 241 T CB 0.053 68.924 68.868 0.005 0.000 2.405 241 T HN -0.168 nan 8.240 nan 0.000 0.338 242 T N 2.122 116.678 114.554 0.004 0.000 3.176 242 T HA 0.450 4.802 4.350 0.003 0.000 0.301 242 T C -0.691 174.014 174.700 0.009 0.000 1.115 242 T CA -0.031 62.072 62.100 0.006 0.000 1.027 242 T CB -0.829 68.042 68.868 0.005 0.000 1.063 242 T HN 0.442 nan 8.240 nan 0.000 0.669 243 D N 1.851 122.257 120.400 0.010 0.000 3.093 243 D HA 0.354 4.996 4.640 0.003 0.000 0.200 243 D C -0.138 176.168 176.300 0.009 0.000 1.344 243 D CA -0.626 53.380 54.000 0.010 0.000 1.133 243 D CB 0.807 41.615 40.800 0.013 0.000 1.188 243 D HN 0.222 nan 8.370 nan 0.000 0.583 244 K N 0.690 121.098 120.400 0.013 0.000 2.123 244 K HA 0.521 4.843 4.320 0.003 0.000 0.259 244 K C -0.390 176.220 176.600 0.017 0.000 0.960 244 K CA -0.536 55.761 56.287 0.016 0.000 0.872 244 K CB 1.657 34.169 32.500 0.021 0.000 1.079 244 K HN 0.048 nan 8.250 nan 0.000 0.440 245 S N 3.337 119.047 115.700 0.016 0.000 2.531 245 S HA 0.205 4.677 4.470 0.003 0.000 0.279 245 S C -1.817 172.813 174.600 0.049 0.000 1.305 245 S CA -0.823 57.384 58.200 0.012 0.000 1.058 245 S CB 0.103 63.304 63.200 0.001 0.000 0.899 245 S HN 0.424 nan 8.310 nan 0.000 0.493 246 P HA 0.265 nan 4.420 nan 0.000 0.276 246 P C -0.627 176.782 177.300 0.181 0.000 1.244 246 P CA -0.648 62.532 63.100 0.133 0.000 0.801 246 P CB 0.401 32.198 31.700 0.163 0.000 1.006 247 F N 1.994 121.993 119.950 0.081 0.000 2.504 247 F HA 0.143 4.672 4.527 0.003 0.000 0.369 247 F C -0.136 175.755 175.800 0.151 0.000 1.082 247 F CA 0.096 58.150 58.000 0.090 0.000 1.216 247 F CB 0.418 39.449 39.000 0.051 0.000 1.108 247 F HN -0.023 nan 8.300 nan 0.000 0.554 248 V N 8.193 127.979 119.914 -0.213 0.000 2.407 248 V HA 0.230 4.352 4.120 0.003 0.000 0.278 248 V C 0.318 176.370 176.094 -0.069 0.000 1.037 248 V CA -0.667 61.667 62.300 0.057 0.000 0.900 248 V CB 1.315 33.246 31.823 0.180 0.000 0.983 248 V HN 0.528 nan 8.190 nan 0.000 0.459 249 I N 6.328 126.901 120.570 0.004 0.000 2.313 249 I HA 0.215 4.387 4.170 0.003 0.000 0.286 249 I C 0.531 176.456 176.117 -0.321 0.000 1.091 249 I CA -0.241 60.909 61.300 -0.250 0.000 1.216 249 I CB 0.046 37.945 38.000 -0.169 0.000 1.434 249 I HN 0.846 nan 8.210 nan 0.000 0.487 250 Y N 2.670 122.790 120.300 -0.301 0.000 2.507 250 Y HA 0.325 4.877 4.550 0.003 0.000 0.263 250 Y C 0.337 176.125 175.900 -0.186 0.000 1.093 250 Y CA -0.587 57.419 58.100 -0.156 0.000 1.285 250 Y CB 0.131 38.556 38.460 -0.059 0.000 1.115 250 Y HN 0.459 nan 8.280 nan 0.000 0.533 251 D N -1.199 118.691 120.400 -0.850 0.000 2.664 251 D HA 0.139 4.781 4.640 0.003 0.000 0.292 251 D C 0.442 176.416 176.300 -0.542 0.000 1.214 251 D CA -0.708 53.018 54.000 -0.457 0.000 0.932 251 D CB 0.977 41.663 40.800 -0.190 0.000 1.420 251 D HN 0.001 nan 8.370 nan 0.000 0.471 252 M N 0.369 119.908 119.600 -0.101 0.000 2.229 252 M HA 0.036 4.518 4.480 0.003 0.000 0.264 252 M C 1.270 177.517 176.300 -0.088 0.000 1.063 252 M CA 1.304 56.604 55.300 -0.000 0.000 1.114 252 M CB -0.694 31.963 32.600 0.096 0.000 1.387 252 M HN 0.354 nan 8.290 nan 0.000 0.420 253 N N -0.739 117.884 118.700 -0.128 0.000 2.216 253 N HA -0.061 4.681 4.740 0.003 0.000 0.183 253 N C 1.746 177.192 175.510 -0.106 0.000 1.017 253 N CA 1.599 54.596 53.050 -0.089 0.000 0.861 253 N CB -0.323 38.131 38.487 -0.054 0.000 0.986 253 N HN 0.495 nan 8.380 nan 0.000 0.428 254 S N 0.430 115.962 115.700 -0.280 0.000 2.406 254 S HA -0.045 4.427 4.470 0.003 0.000 0.228 254 S C 1.985 176.567 174.600 -0.031 0.000 1.020 254 S CA 0.347 58.426 58.200 -0.202 0.000 0.965 254 S CB -0.518 62.286 63.200 -0.660 0.000 0.798 254 S HN 0.158 nan 8.310 nan 0.000 0.488 255 L N 1.612 122.704 121.223 -0.219 0.000 2.012 255 L HA 0.084 4.426 4.340 0.003 0.000 0.210 255 L C 2.432 179.312 176.870 0.016 0.000 1.073 255 L CA 1.923 56.703 54.840 -0.101 0.000 0.748 255 L CB -0.858 41.142 42.059 -0.098 0.000 0.891 255 L HN 0.345 nan 8.230 nan 0.000 0.431 256 M N -1.897 117.704 119.600 0.001 0.000 2.319 256 M HA -0.153 4.329 4.480 0.003 0.000 0.265 256 M C 2.216 178.526 176.300 0.016 0.000 1.068 256 M CA 1.754 57.060 55.300 0.010 0.000 1.118 256 M CB -0.271 32.330 32.600 0.002 0.000 1.395 256 M HN 0.372 nan 8.290 nan 0.000 0.435 257 M N 0.036 119.665 119.600 0.049 0.000 2.349 257 M HA 0.046 4.528 4.480 0.003 0.000 0.266 257 M C 1.913 178.109 176.300 -0.173 0.000 1.076 257 M CA 1.316 56.628 55.300 0.020 0.000 1.126 257 M CB -0.157 32.540 32.600 0.162 0.000 1.392 257 M HN 0.289 nan 8.290 nan 0.000 0.440 258 G N 0.176 108.923 108.800 -0.089 0.000 2.470 258 G HA2 -0.178 3.784 3.960 0.003 0.000 0.220 258 G HA3 -0.178 3.784 3.960 0.003 0.000 0.220 258 G C 0.975 175.867 174.900 -0.013 0.000 1.121 258 G CA 0.596 45.539 45.100 -0.263 0.000 0.766 258 G HN 0.609 nan 8.290 nan 0.000 0.553 259 E N 0.183 120.438 120.200 0.091 0.000 2.403 259 E HA 0.085 4.437 4.350 0.003 0.000 0.187 259 E C 0.650 177.274 176.600 0.040 0.000 1.073 259 E CA -0.111 56.404 56.400 0.191 0.000 0.888 259 E CB 0.340 30.076 29.700 0.059 0.000 1.035 259 E HN 0.323 nan 8.360 nan 0.000 0.471 260 D N 0.233 120.591 120.400 -0.070 0.000 3.154 260 D HA -0.037 4.605 4.640 0.003 0.000 0.278 260 D C 1.587 177.804 176.300 -0.138 0.000 1.460 260 D CA 0.210 54.155 54.000 -0.092 0.000 1.114 260 D CB -0.183 40.564 40.800 -0.088 0.000 1.151 260 D HN -0.088 nan 8.370 nan 0.000 0.376 261 K N 0.368 120.647 120.400 -0.202 0.000 2.063 261 K HA -0.084 4.238 4.320 0.003 0.000 0.208 261 K C 0.536 176.993 176.600 -0.237 0.000 1.048 261 K CA 0.749 56.911 56.287 -0.208 0.000 0.928 261 K CB 0.083 32.436 32.500 -0.246 0.000 0.713 261 K HN 0.019 nan 8.250 nan 0.000 0.442 262 I N 2.732 123.109 120.570 -0.321 0.000 2.529 262 I HA -0.040 4.132 4.170 0.003 0.000 0.284 262 I C 1.291 177.152 176.117 -0.427 0.000 1.082 262 I CA 0.473 61.519 61.300 -0.423 0.000 1.406 262 I CB 1.357 39.007 38.000 -0.583 0.000 1.405 262 I HN 0.173 nan 8.210 nan 0.000 0.548 263 K N 5.226 125.368 120.400 -0.429 0.000 1.973 263 K HA -0.017 4.305 4.320 0.003 0.000 0.210 263 K C -0.199 176.271 176.600 -0.216 0.000 1.045 263 K CA 0.771 56.896 56.287 -0.270 0.000 0.937 263 K CB -0.181 32.198 32.500 -0.202 0.000 0.721 263 K HN 0.416 nan 8.250 nan 0.000 0.438 264 F N 1.508 121.345 119.950 -0.187 0.000 2.127 264 F HA -0.235 4.294 4.527 0.003 0.000 0.329 264 F C 0.840 176.409 175.800 -0.385 0.000 1.097 264 F CA -0.377 57.435 58.000 -0.312 0.000 1.135 264 F CB -0.380 38.357 39.000 -0.437 0.000 1.669 264 F HN 0.098 nan 8.300 nan 0.000 0.758 265 K N 1.490 121.747 120.400 -0.239 0.000 2.365 265 K HA -0.113 4.209 4.320 0.003 0.000 0.199 265 K C 0.862 177.180 176.600 -0.470 0.000 1.045 265 K CA 1.359 57.467 56.287 -0.299 0.000 0.962 265 K CB -0.346 32.045 32.500 -0.181 0.000 0.759 265 K HN 0.823 nan 8.250 nan 0.000 0.469 276 E N 1.324 121.494 120.200 -0.049 0.000 2.292 276 E HA 0.203 4.555 4.350 0.003 0.000 0.258 276 E C 0.371 176.912 176.600 -0.098 0.000 1.115 276 E CA -0.111 56.244 56.400 -0.076 0.000 0.929 276 E CB 2.135 31.773 29.700 -0.102 0.000 1.161 276 E HN -0.107 nan 8.360 nan 0.000 0.453 277 V N 2.217 122.064 119.914 -0.113 0.000 2.302 277 V HA -0.133 3.989 4.120 0.003 0.000 0.243 277 V C 2.143 178.139 176.094 -0.164 0.000 1.036 277 V CA 2.475 64.719 62.300 -0.094 0.000 1.020 277 V CB -0.587 31.215 31.823 -0.035 0.000 0.657 277 V HN 0.780 nan 8.190 nan 0.000 0.453 278 A N -0.562 122.060 122.820 -0.330 0.000 1.972 278 A HA -0.180 4.142 4.320 0.003 0.000 0.219 278 A C 2.065 179.287 177.584 -0.603 0.000 1.169 278 A CA 2.104 53.807 52.037 -0.557 0.000 0.635 278 A CB -0.611 17.804 19.000 -0.975 0.000 0.810 278 A HN 0.562 nan 8.150 nan 0.000 0.446 279 I N -1.013 119.266 120.570 -0.486 0.000 2.353 279 I HA -0.077 4.095 4.170 0.003 0.000 0.248 279 I C 2.312 178.428 176.117 -0.001 0.000 1.119 279 I CA 1.031 62.246 61.300 -0.141 0.000 1.417 279 I CB -0.142 37.803 38.000 -0.090 0.000 1.078 279 I HN 0.226 nan 8.210 nan 0.000 0.421 280 R N -0.079 120.379 120.500 -0.069 0.000 2.285 280 R HA -0.011 4.331 4.340 0.003 0.000 0.213 280 R C 1.894 178.118 176.300 -0.127 0.000 1.068 280 R CA 1.023 57.078 56.100 -0.075 0.000 1.004 280 R CB -0.134 30.142 30.300 -0.040 0.000 0.873 280 R HN 0.406 nan 8.270 nan 0.000 0.467 281 I N -1.064 119.482 120.570 -0.040 0.000 3.035 281 I HA -0.110 4.062 4.170 0.003 0.000 0.271 281 I C 1.602 177.772 176.117 0.088 0.000 1.190 281 I CA 0.202 61.517 61.300 0.025 0.000 1.472 281 I CB -0.064 38.008 38.000 0.119 0.000 1.116 281 I HN 0.107 nan 8.210 nan 0.000 0.443 282 F N 1.835 121.785 119.950 -0.001 0.000 2.084 282 F HA -0.232 4.297 4.527 0.003 0.000 0.296 282 F C 2.612 178.372 175.800 -0.067 0.000 1.111 282 F CA 1.840 59.843 58.000 0.005 0.000 1.224 282 F CB -0.335 38.679 39.000 0.024 0.000 0.991 282 F HN -0.040 nan 8.300 nan 0.000 0.471 283 Q N 0.257 119.931 119.800 -0.209 0.000 2.124 283 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 283 Q C 2.376 178.043 176.000 -0.554 0.000 0.977 283 Q CA 1.768 57.309 55.803 -0.436 0.000 0.850 283 Q CB -0.768 27.828 28.738 -0.237 0.000 0.901 283 Q HN 0.577 nan 8.270 nan 0.000 0.429 284 G N 0.353 108.772 108.800 -0.636 0.000 2.440 284 G HA2 -0.336 3.626 3.960 0.003 0.000 0.218 284 G HA3 -0.336 3.626 3.960 0.003 0.000 0.218 284 G C 1.571 176.377 174.900 -0.157 0.000 1.154 284 G CA 0.910 45.717 45.100 -0.490 0.000 0.767 284 G HN 0.538 nan 8.290 nan 0.000 0.552 285 C N -0.627 118.579 119.300 -0.156 0.000 2.432 285 C HA 0.088 4.550 4.460 0.003 0.000 0.280 285 C C 2.766 177.651 174.990 -0.174 0.000 1.353 285 C CA 1.407 60.383 59.018 -0.070 0.000 1.766 285 C CB -0.559 27.222 27.740 0.068 0.000 1.924 285 C HN 0.459 nan 8.230 nan 0.000 0.509 286 Q N -0.535 119.023 119.800 -0.404 0.000 2.163 286 Q HA 0.030 4.372 4.340 0.003 0.000 0.198 286 Q C 1.795 177.602 176.000 -0.322 0.000 0.954 286 Q CA 1.351 56.892 55.803 -0.437 0.000 0.851 286 Q CB -0.713 27.529 28.738 -0.826 0.000 0.928 286 Q HN 0.709 nan 8.270 nan 0.000 0.459 287 F N 0.553 120.157 119.950 -0.577 0.000 2.091 287 F HA -0.249 4.280 4.527 0.004 0.000 0.299 287 F C 2.170 177.882 175.800 -0.146 0.000 1.103 287 F CA 1.824 59.500 58.000 -0.540 0.000 1.228 287 F CB -0.003 38.775 39.000 -0.369 0.000 0.984 287 F HN 0.036 nan 8.300 nan 0.000 0.477 288 R N 0.409 120.992 120.500 0.139 0.000 2.073 288 R HA -0.049 4.293 4.340 0.003 0.000 0.229 288 R C 2.313 178.606 176.300 -0.011 0.000 1.120 288 R CA 1.808 57.988 56.100 0.133 0.000 0.967 288 R CB -1.043 29.352 30.300 0.157 0.000 0.862 288 R HN 0.264 nan 8.270 nan 0.000 0.436 289 S N -0.573 115.092 115.700 -0.059 0.000 2.399 289 S HA -0.066 4.406 4.470 0.003 0.000 0.231 289 S C 1.814 176.360 174.600 -0.091 0.000 1.022 289 S CA 1.229 59.372 58.200 -0.095 0.000 0.983 289 S CB -0.122 63.007 63.200 -0.119 0.000 0.803 289 S HN 0.127 nan 8.310 nan 0.000 0.480 290 V N 1.554 121.431 119.914 -0.063 0.000 2.548 290 V HA -0.106 4.016 4.120 0.003 0.000 0.249 290 V C 2.307 178.338 176.094 -0.106 0.000 1.055 290 V CA 1.370 63.642 62.300 -0.046 0.000 1.065 290 V CB -0.498 31.396 31.823 0.119 0.000 0.681 290 V HN 0.461 nan 8.190 nan 0.000 0.462 291 E N 0.254 120.361 120.200 -0.154 0.000 2.077 291 E HA -0.215 4.137 4.350 0.003 0.000 0.193 291 E C 2.338 178.897 176.600 -0.068 0.000 0.989 291 E CA 1.330 57.649 56.400 -0.135 0.000 0.800 291 E CB -0.264 29.368 29.700 -0.114 0.000 0.746 291 E HN 0.592 nan 8.360 nan 0.000 0.452 292 A N 0.682 123.472 122.820 -0.050 0.000 1.972 292 A HA -0.148 4.174 4.320 0.003 0.000 0.219 292 A C 2.417 179.990 177.584 -0.019 0.000 1.169 292 A CA 1.071 53.099 52.037 -0.016 0.000 0.635 292 A CB -0.534 18.441 19.000 -0.042 0.000 0.810 292 A HN 0.128 nan 8.150 nan 0.000 0.446 293 V N 0.031 119.905 119.914 -0.066 0.000 2.287 293 V HA -0.278 3.844 4.120 0.003 0.000 0.248 293 V C 2.664 178.724 176.094 -0.057 0.000 1.053 293 V CA 2.069 64.324 62.300 -0.076 0.000 1.027 293 V CB -0.742 31.015 31.823 -0.109 0.000 0.646 293 V HN 0.544 nan 8.190 nan 0.000 0.447 294 Q N -0.174 119.586 119.800 -0.067 0.000 2.226 294 Q HA -0.182 4.160 4.340 0.003 0.000 0.204 294 Q C 2.149 178.099 176.000 -0.084 0.000 0.975 294 Q CA 1.363 57.123 55.803 -0.072 0.000 0.866 294 Q CB -0.287 28.405 28.738 -0.078 0.000 0.915 294 Q HN 0.739 nan 8.270 nan 0.000 0.440 295 E N 0.156 120.310 120.200 -0.077 0.000 2.046 295 E HA -0.071 4.281 4.350 0.003 0.000 0.190 295 E C 2.084 178.591 176.600 -0.155 0.000 0.982 295 E CA 0.625 56.926 56.400 -0.165 0.000 0.800 295 E CB -0.074 29.578 29.700 -0.080 0.000 0.756 295 E HN 0.293 nan 8.360 nan 0.000 0.449 296 I N 1.215 121.832 120.570 0.080 0.000 2.286 296 I HA -0.241 3.931 4.170 0.003 0.000 0.248 296 I C 2.316 178.454 176.117 0.036 0.000 1.115 296 I CA 1.080 62.481 61.300 0.168 0.000 1.392 296 I CB -0.345 37.727 38.000 0.121 0.000 1.065 296 I HN 0.090 nan 8.210 nan 0.000 0.418 297 T N -0.235 114.300 114.554 -0.031 0.000 2.821 297 T HA -0.215 4.137 4.350 0.003 0.000 0.267 297 T C 1.815 176.462 174.700 -0.088 0.000 1.046 297 T CA 1.438 63.503 62.100 -0.059 0.000 1.139 297 T CB -0.200 68.643 68.868 -0.040 0.000 0.871 297 T HN 0.446 nan 8.240 nan 0.000 0.454 298 E N -0.174 119.965 120.200 -0.101 0.000 2.072 298 E HA -0.156 4.196 4.350 0.003 0.000 0.191 298 E C 2.024 178.546 176.600 -0.129 0.000 0.985 298 E CA 0.802 57.130 56.400 -0.120 0.000 0.801 298 E CB -0.199 29.408 29.700 -0.155 0.000 0.750 298 E HN 0.585 nan 8.360 nan 0.000 0.452 299 Y N 0.935 121.073 120.300 -0.270 0.000 2.181 299 Y HA -0.189 4.363 4.550 0.003 0.000 0.288 299 Y C 2.056 177.851 175.900 -0.176 0.000 1.146 299 Y CA 1.631 59.603 58.100 -0.213 0.000 1.164 299 Y CB -0.624 37.743 38.460 -0.156 0.000 0.982 299 Y HN 0.135 nan 8.280 nan 0.000 0.515 300 A N 0.295 122.931 122.820 -0.306 0.000 1.948 300 A HA -0.290 4.032 4.320 0.003 0.000 0.220 300 A C 2.184 179.355 177.584 -0.688 0.000 1.177 300 A CA 2.276 53.894 52.037 -0.699 0.000 0.636 300 A CB -0.660 17.788 19.000 -0.920 0.000 0.815 300 A HN 0.541 nan 8.150 nan 0.000 0.449 301 K N 0.188 120.389 120.400 -0.331 0.000 2.288 301 K HA -0.068 4.254 4.320 0.003 0.000 0.201 301 K C 2.153 178.705 176.600 -0.081 0.000 1.048 301 K CA 1.223 57.463 56.287 -0.078 0.000 0.956 301 K CB -0.070 32.424 32.500 -0.011 0.000 0.746 301 K HN 0.687 nan 8.250 nan 0.000 0.461 302 S N 0.417 115.997 115.700 -0.200 0.000 2.489 302 S HA 0.031 4.503 4.470 0.003 0.000 0.228 302 S C 0.790 175.340 174.600 -0.084 0.000 0.995 302 S CA -0.008 58.095 58.200 -0.162 0.000 0.934 302 S CB -0.356 62.693 63.200 -0.251 0.000 0.771 302 S HN 0.101 nan 8.310 nan 0.000 0.522 303 I N 3.577 124.034 120.570 -0.189 0.000 2.505 303 I HA 0.192 4.364 4.170 0.003 0.000 0.287 303 I C -2.458 173.697 176.117 0.063 0.000 1.104 303 I CA -2.133 59.118 61.300 -0.081 0.000 1.387 303 I CB 0.256 38.163 38.000 -0.155 0.000 1.404 303 I HN -0.013 nan 8.210 nan 0.000 0.528 304 P HA 0.026 nan 4.420 nan 0.000 0.258 304 P C 0.846 178.189 177.300 0.072 0.000 1.187 304 P CA 0.722 63.857 63.100 0.057 0.000 0.767 304 P CB 0.551 32.245 31.700 -0.010 0.000 0.770 305 G N 2.785 111.633 108.800 0.081 0.000 2.259 305 G HA2 -0.345 3.617 3.960 0.003 0.000 0.217 305 G HA3 -0.345 3.617 3.960 0.003 0.000 0.217 305 G C 0.811 175.763 174.900 0.087 0.000 1.001 305 G CA 0.046 45.187 45.100 0.068 0.000 0.627 305 G HN 0.474 nan 8.290 nan 0.000 0.501 306 F N 2.238 122.183 119.950 -0.008 0.000 2.102 306 F HA 0.036 4.565 4.527 0.003 0.000 0.298 306 F C 2.597 178.393 175.800 -0.008 0.000 1.105 306 F CA 2.881 60.875 58.000 -0.009 0.000 1.239 306 F CB -0.012 38.974 39.000 -0.022 0.000 0.991 306 F HN 0.453 nan 8.300 nan 0.000 0.474 307 V N -1.869 118.107 119.914 0.104 0.000 3.573 307 V HA 0.024 4.146 4.120 0.003 0.000 0.270 307 V C 0.777 176.844 176.094 -0.045 0.000 1.221 307 V CA 1.468 63.780 62.300 0.019 0.000 1.163 307 V CB -1.267 30.612 31.823 0.093 0.000 0.847 307 V HN 0.344 nan 8.190 nan 0.000 0.468 308 N N 0.435 119.102 118.700 -0.054 0.000 2.325 308 N HA 0.322 5.064 4.740 0.003 0.000 0.182 308 N C 0.361 175.819 175.510 -0.087 0.000 1.088 308 N CA -0.095 52.924 53.050 -0.051 0.000 0.879 308 N CB 0.053 38.526 38.487 -0.023 0.000 0.983 308 N HN 0.423 nan 8.380 nan 0.000 0.471 309 L N 0.990 122.120 121.223 -0.154 0.000 2.467 309 L HA 0.039 4.381 4.340 0.003 0.000 0.270 309 L C 0.799 177.571 176.870 -0.164 0.000 1.205 309 L CA -0.202 54.530 54.840 -0.181 0.000 0.828 309 L CB 0.286 42.165 42.059 -0.300 0.000 1.101 309 L HN 0.260 nan 8.230 nan 0.000 0.479 310 D N 1.500 121.829 120.400 -0.119 0.000 2.583 310 D HA -0.067 4.575 4.640 0.003 0.000 0.232 310 D C 1.160 177.393 176.300 -0.110 0.000 1.128 310 D CA 0.194 54.139 54.000 -0.091 0.000 0.859 310 D CB 0.936 41.697 40.800 -0.064 0.000 1.169 310 D HN 0.430 nan 8.370 nan 0.000 0.481 311 L N 3.928 125.101 121.223 -0.083 0.000 2.081 311 L HA -0.260 4.082 4.340 0.003 0.000 0.212 311 L C 2.058 178.893 176.870 -0.058 0.000 1.080 311 L CA 1.291 56.086 54.840 -0.075 0.000 0.754 311 L CB -0.482 41.550 42.059 -0.044 0.000 0.893 311 L HN 0.496 nan 8.230 nan 0.000 0.433 312 N N -0.215 118.459 118.700 -0.042 0.000 2.120 312 N HA -0.192 4.550 4.740 0.003 0.000 0.188 312 N C 1.382 176.882 175.510 -0.017 0.000 1.024 312 N CA 1.465 54.503 53.050 -0.021 0.000 0.852 312 N CB -0.073 38.407 38.487 -0.012 0.000 1.003 312 N HN 0.278 nan 8.380 nan 0.000 0.424 313 D N 0.566 120.939 120.400 -0.045 0.000 2.144 313 D HA -0.106 4.536 4.640 0.003 0.000 0.200 313 D C 1.870 178.125 176.300 -0.075 0.000 0.978 313 D CA 0.829 54.802 54.000 -0.046 0.000 0.833 313 D CB -0.236 40.521 40.800 -0.072 0.000 0.961 313 D HN 0.352 nan 8.370 nan 0.000 0.470 314 Q N 0.174 119.868 119.800 -0.177 0.000 2.096 314 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 314 Q C 2.320 178.354 176.000 0.056 0.000 0.982 314 Q CA 1.000 56.661 55.803 -0.236 0.000 0.850 314 Q CB -0.025 28.518 28.738 -0.325 0.000 0.901 314 Q HN 0.181 nan 8.270 nan 0.000 0.422 315 V N 0.509 120.441 119.914 0.030 0.000 2.295 315 V HA -0.251 3.871 4.120 0.003 0.000 0.246 315 V C 2.204 178.337 176.094 0.065 0.000 1.049 315 V CA 2.180 64.509 62.300 0.048 0.000 1.024 315 V CB -0.862 30.970 31.823 0.015 0.000 0.648 315 V HN 0.436 nan 8.190 nan 0.000 0.447 316 T N 0.519 115.128 114.554 0.092 0.000 2.746 316 T HA -0.127 4.225 4.350 0.003 0.000 0.267 316 T C 1.902 176.764 174.700 0.269 0.000 1.039 316 T CA 1.485 63.699 62.100 0.190 0.000 1.142 316 T CB -0.303 68.681 68.868 0.194 0.000 0.866 316 T HN 0.286 nan 8.240 nan 0.000 0.444 317 L N 0.205 121.554 121.223 0.209 0.000 2.046 317 L HA -0.063 4.279 4.340 0.003 0.000 0.208 317 L C 2.481 179.483 176.870 0.221 0.000 1.077 317 L CA 1.225 56.211 54.840 0.243 0.000 0.747 317 L CB -0.581 41.661 42.059 0.305 0.000 0.896 317 L HN 0.264 nan 8.230 nan 0.000 0.432 318 L N -0.624 120.714 121.223 0.191 0.000 2.044 318 L HA -0.190 4.152 4.340 0.003 0.000 0.205 318 L C 2.664 179.537 176.870 0.005 0.000 1.075 318 L CA 1.011 55.909 54.840 0.096 0.000 0.747 318 L CB -0.549 41.567 42.059 0.096 0.000 0.903 318 L HN 0.196 nan 8.230 nan 0.000 0.435 319 K N -0.044 120.326 120.400 -0.050 0.000 2.090 319 K HA -0.280 4.042 4.320 0.003 0.000 0.218 319 K C 2.031 178.464 176.600 -0.279 0.000 1.055 319 K CA 2.393 58.536 56.287 -0.239 0.000 0.941 319 K CB -0.283 31.968 32.500 -0.415 0.000 0.722 319 K HN 0.263 nan 8.250 nan 0.000 0.458 320 Y N -1.558 118.787 120.300 0.075 0.000 2.503 320 Y HA 0.107 4.660 4.550 0.004 0.000 0.278 320 Y C 2.280 178.231 175.900 0.085 0.000 1.111 320 Y CA 0.418 58.577 58.100 0.099 0.000 1.270 320 Y CB 0.198 38.702 38.460 0.074 0.000 1.063 320 Y HN 0.196 nan 8.280 nan 0.000 0.548 321 G N 0.002 108.904 108.800 0.171 0.000 2.426 321 G HA2 -0.157 3.805 3.960 0.003 0.000 0.214 321 G HA3 -0.157 3.805 3.960 0.003 0.000 0.214 321 G C 1.692 176.609 174.900 0.027 0.000 1.156 321 G CA 1.052 46.210 45.100 0.097 0.000 0.802 321 G HN 0.307 nan 8.290 nan 0.000 0.534 322 V N -1.207 118.680 119.914 -0.045 0.000 2.490 322 V HA -0.188 3.934 4.120 0.003 0.000 0.250 322 V C 2.265 178.247 176.094 -0.186 0.000 1.061 322 V CA 2.347 64.564 62.300 -0.138 0.000 1.064 322 V CB -1.242 30.456 31.823 -0.208 0.000 0.670 322 V HN 0.436 nan 8.190 nan 0.000 0.461 323 H N 0.754 119.800 119.070 -0.041 0.000 2.326 323 H HA -0.053 4.505 4.556 0.003 0.000 0.301 323 H C 2.461 177.779 175.328 -0.016 0.000 1.081 323 H CA 2.111 58.121 56.048 -0.064 0.000 1.334 323 H CB -0.033 29.751 29.762 0.037 0.000 1.385 323 H HN 0.490 nan 8.280 nan 0.000 0.504 324 E N 0.202 120.494 120.200 0.154 0.000 2.110 324 E HA -0.127 4.225 4.350 0.003 0.000 0.193 324 E C 1.907 178.511 176.600 0.007 0.000 0.988 324 E CA 1.022 57.476 56.400 0.090 0.000 0.804 324 E CB 0.055 29.779 29.700 0.038 0.000 0.745 324 E HN 0.469 nan 8.360 nan 0.000 0.458 325 I N 0.461 121.008 120.570 -0.039 0.000 2.353 325 I HA -0.212 3.960 4.170 0.003 0.000 0.248 325 I C 2.154 178.200 176.117 -0.117 0.000 1.119 325 I CA 0.735 61.989 61.300 -0.076 0.000 1.417 325 I CB -0.070 37.892 38.000 -0.063 0.000 1.078 325 I HN 0.089 nan 8.210 nan 0.000 0.421 326 I N -0.161 120.306 120.570 -0.172 0.000 2.208 326 I HA -0.347 3.825 4.170 0.003 0.000 0.245 326 I C 2.343 178.279 176.117 -0.300 0.000 1.097 326 I CA 1.898 63.034 61.300 -0.273 0.000 1.363 326 I CB -0.340 37.434 38.000 -0.377 0.000 1.051 326 I HN 0.175 nan 8.210 nan 0.000 0.413 327 Y N 0.418 120.636 120.300 -0.137 0.000 2.200 327 Y HA -0.247 4.305 4.550 0.003 0.000 0.290 327 Y C 2.832 178.672 175.900 -0.100 0.000 1.137 327 Y CA 1.600 59.599 58.100 -0.167 0.000 1.163 327 Y CB -0.710 37.564 38.460 -0.310 0.000 0.988 327 Y HN 0.115 nan 8.280 nan 0.000 0.518 328 T N 0.332 114.900 114.554 0.023 0.000 2.684 328 T HA -0.254 4.098 4.350 0.003 0.000 0.267 328 T C 1.818 176.510 174.700 -0.013 0.000 1.036 328 T CA 1.864 63.930 62.100 -0.056 0.000 1.148 328 T CB -0.336 68.547 68.868 0.025 0.000 0.863 328 T HN 0.318 nan 8.240 nan 0.000 0.436 329 M N 0.006 119.578 119.600 -0.048 0.000 2.288 329 M HA 0.096 4.578 4.480 0.003 0.000 0.266 329 M C 2.212 178.487 176.300 -0.041 0.000 1.072 329 M CA 0.741 55.997 55.300 -0.075 0.000 1.132 329 M CB -0.427 32.045 32.600 -0.213 0.000 1.386 329 M HN 0.136 nan 8.290 nan 0.000 0.432 330 L N 1.072 122.265 121.223 -0.049 0.000 2.131 330 L HA -0.082 4.260 4.340 0.003 0.000 0.210 330 L C 2.579 179.456 176.870 0.011 0.000 1.092 330 L CA 1.793 56.610 54.840 -0.039 0.000 0.759 330 L CB -0.796 41.220 42.059 -0.071 0.000 0.903 330 L HN 0.223 nan 8.230 nan 0.000 0.435 331 A N -2.057 120.805 122.820 0.069 0.000 2.019 331 A HA -0.151 4.171 4.320 0.003 0.000 0.219 331 A C 2.376 180.039 177.584 0.132 0.000 1.164 331 A CA 1.697 53.800 52.037 0.110 0.000 0.644 331 A CB -0.633 18.450 19.000 0.139 0.000 0.805 331 A HN 0.479 nan 8.150 nan 0.000 0.449 332 S N -0.313 115.459 115.700 0.122 0.000 2.447 332 S HA 0.025 4.497 4.470 0.003 0.000 0.233 332 S C 1.316 175.979 174.600 0.105 0.000 1.006 332 S CA 1.035 59.308 58.200 0.121 0.000 0.957 332 S CB -0.240 63.024 63.200 0.108 0.000 0.773 332 S HN 0.569 nan 8.310 nan 0.000 0.507 333 L N 0.197 121.474 121.223 0.090 0.000 2.628 333 L HA 0.358 4.700 4.340 0.003 0.000 0.229 333 L C 0.112 177.075 176.870 0.156 0.000 1.137 333 L CA 0.081 54.989 54.840 0.113 0.000 0.909 333 L CB -0.273 41.836 42.059 0.084 0.000 1.137 333 L HN 0.191 nan 8.230 nan 0.000 0.470 334 M N 1.063 120.748 119.600 0.141 0.000 2.383 334 M HA 0.331 4.813 4.480 0.003 0.000 0.325 334 M C -0.725 175.718 176.300 0.240 0.000 1.092 334 M CA -0.549 54.867 55.300 0.195 0.000 0.961 334 M CB 2.036 34.661 32.600 0.042 0.000 1.672 334 M HN 0.062 nan 8.290 nan 0.000 0.438 335 N N 2.513 121.410 118.700 0.328 0.000 2.813 335 N HA 0.366 5.108 4.740 0.003 0.000 0.320 335 N C 0.171 175.866 175.510 0.310 0.000 1.315 335 N CA -0.890 52.316 53.050 0.260 0.000 0.871 335 N CB 0.320 38.928 38.487 0.203 0.000 1.241 335 N HN 0.514 nan 8.380 nan 0.000 0.602 336 K N -1.158 119.361 120.400 0.199 0.000 2.504 336 K HA -0.011 4.311 4.320 0.003 0.000 0.195 336 K C -0.592 176.028 176.600 0.033 0.000 1.036 336 K CA 1.076 57.444 56.287 0.134 0.000 0.984 336 K CB -0.100 32.445 32.500 0.075 0.000 0.788 336 K HN 0.471 nan 8.250 nan 0.000 0.488 337 D N 0.604 121.083 120.400 0.132 0.000 2.392 337 D HA 0.154 4.796 4.640 0.003 0.000 0.206 337 D C 0.864 177.240 176.300 0.127 0.000 1.046 337 D CA 0.826 54.903 54.000 0.128 0.000 0.865 337 D CB 1.100 42.039 40.800 0.231 0.000 0.969 337 D HN 0.432 nan 8.370 nan 0.000 0.509 338 G N -0.217 108.736 108.800 0.254 0.000 2.317 338 G HA2 0.307 4.269 3.960 0.003 0.000 0.293 338 G HA3 0.307 4.269 3.960 0.003 0.000 0.293 338 G C -2.093 172.942 174.900 0.224 0.000 1.287 338 G CA -0.396 44.693 45.100 -0.018 0.000 0.850 338 G HN 0.024 nan 8.290 nan 0.000 0.515 339 V N 0.520 120.372 119.914 -0.104 0.000 2.604 339 V HA 0.688 4.810 4.120 0.003 0.000 0.305 339 V C -0.062 176.099 176.094 0.112 0.000 1.043 339 V CA -0.962 61.388 62.300 0.083 0.000 0.888 339 V CB 1.449 33.288 31.823 0.028 0.000 0.995 339 V HN 0.744 nan 8.190 nan 0.000 0.429 340 L N 7.148 128.530 121.223 0.266 0.000 2.418 340 L HA 0.331 4.673 4.340 0.003 0.000 0.274 340 L C 0.024 176.993 176.870 0.166 0.000 1.135 340 L CA 0.170 55.171 54.840 0.269 0.000 0.870 340 L CB 0.685 42.877 42.059 0.222 0.000 1.154 340 L HN 0.683 nan 8.230 nan 0.000 0.462 341 I N 0.228 120.903 120.570 0.176 0.000 2.982 341 I HA 0.492 4.664 4.170 0.003 0.000 0.312 341 I C 0.870 177.069 176.117 0.136 0.000 1.041 341 I CA -0.737 60.661 61.300 0.164 0.000 1.053 341 I CB 1.642 39.769 38.000 0.210 0.000 1.248 341 I HN 0.534 nan 8.210 nan 0.000 0.471 342 S N 1.645 117.423 115.700 0.129 0.000 3.559 342 S HA -0.251 4.221 4.470 0.003 0.000 0.369 342 S C 0.329 174.938 174.600 0.015 0.000 0.987 342 S CA 1.397 59.614 58.200 0.029 0.000 1.187 342 S CB -1.879 61.222 63.200 -0.165 0.000 0.914 342 S HN 1.036 nan 8.310 nan 0.000 0.480 343 E N -1.774 118.457 120.200 0.052 0.000 2.340 343 E HA -0.156 4.196 4.350 0.003 0.000 0.240 343 E C 1.123 177.751 176.600 0.048 0.000 1.154 343 E CA 1.176 57.603 56.400 0.044 0.000 0.717 343 E CB -1.929 27.787 29.700 0.027 0.000 1.250 343 E HN 1.742 nan 8.360 nan 0.000 0.386 344 G N -0.483 108.362 108.800 0.075 0.000 2.267 344 G HA2 -0.463 3.499 3.960 0.003 0.000 0.257 344 G HA3 -0.463 3.499 3.960 0.003 0.000 0.257 344 G C 0.836 175.790 174.900 0.089 0.000 0.998 344 G CA 0.564 45.718 45.100 0.089 0.000 0.620 344 G HN 0.430 nan 8.290 nan 0.000 0.529 345 Q N 0.359 120.194 119.800 0.058 0.000 2.369 345 Q HA 0.296 4.638 4.340 0.003 0.000 0.206 345 Q C 1.421 177.486 176.000 0.108 0.000 0.963 345 Q CA 0.836 56.667 55.803 0.047 0.000 0.894 345 Q CB 0.207 28.930 28.738 -0.026 0.000 0.965 345 Q HN 0.722 nan 8.270 nan 0.000 0.475 346 G N -0.078 108.812 108.800 0.151 0.000 2.642 346 G HA2 0.527 4.489 3.960 0.003 0.000 0.293 346 G HA3 0.527 4.489 3.960 0.003 0.000 0.293 346 G C -1.988 173.108 174.900 0.327 0.000 1.341 346 G CA -0.562 44.685 45.100 0.245 0.000 0.916 346 G HN 0.102 nan 8.290 nan 0.000 0.474 347 F N 1.530 121.576 119.950 0.159 0.000 2.828 347 F HA 0.543 5.072 4.527 0.003 0.000 0.355 347 F C -0.210 175.684 175.800 0.157 0.000 1.200 347 F CA -1.003 57.083 58.000 0.145 0.000 1.062 347 F CB 1.752 40.817 39.000 0.109 0.000 1.351 347 F HN 0.435 nan 8.300 nan 0.000 0.504 348 M N 6.167 125.651 119.600 -0.192 0.000 2.162 348 M HA 0.272 4.754 4.480 0.003 0.000 0.356 348 M C 0.144 176.208 176.300 -0.392 0.000 1.303 348 M CA -0.174 55.049 55.300 -0.129 0.000 1.116 348 M CB 0.846 33.501 32.600 0.093 0.000 1.632 348 M HN 0.760 nan 8.290 nan 0.000 0.469 349 T N 1.552 116.008 114.554 -0.162 0.000 2.898 349 T HA 0.203 4.555 4.350 0.003 0.000 0.301 349 T C 0.894 175.573 174.700 -0.035 0.000 1.049 349 T CA -0.524 61.508 62.100 -0.114 0.000 1.095 349 T CB 1.171 70.107 68.868 0.114 0.000 0.976 349 T HN 0.919 nan 8.240 nan 0.000 0.539 350 R N 0.392 120.794 120.500 -0.164 0.000 2.090 350 R HA -0.071 4.271 4.340 0.003 0.000 0.228 350 R C 2.040 178.258 176.300 -0.138 0.000 1.110 350 R CA 1.001 56.897 56.100 -0.341 0.000 0.973 350 R CB -0.107 29.755 30.300 -0.730 0.000 0.869 350 R HN 0.711 nan 8.270 nan 0.000 0.440 351 E N 0.060 120.238 120.200 -0.037 0.000 2.153 351 E HA -0.202 4.150 4.350 0.003 0.000 0.194 351 E C 1.527 178.189 176.600 0.104 0.000 0.988 351 E CA 0.803 57.220 56.400 0.029 0.000 0.811 351 E CB -0.279 29.456 29.700 0.058 0.000 0.746 351 E HN 0.330 nan 8.360 nan 0.000 0.466 352 F N 0.668 120.624 119.950 0.010 0.000 2.451 352 F HA -0.035 4.494 4.527 0.003 0.000 0.299 352 F C 1.804 177.631 175.800 0.045 0.000 1.101 352 F CA 0.688 58.706 58.000 0.030 0.000 1.436 352 F CB 0.081 39.098 39.000 0.029 0.000 1.074 352 F HN -0.082 nan 8.300 nan 0.000 0.553 353 L N -0.707 120.481 121.223 -0.059 0.000 2.316 353 L HA 0.016 4.358 4.340 0.003 0.000 0.207 353 L C 2.220 179.081 176.870 -0.016 0.000 1.070 353 L CA 0.435 55.237 54.840 -0.062 0.000 0.820 353 L CB -0.347 41.760 42.059 0.080 0.000 0.992 353 L HN -0.164 nan 8.230 nan 0.000 0.466 354 K N -0.091 120.300 120.400 -0.015 0.000 2.209 354 K HA -0.132 4.190 4.320 0.003 0.000 0.204 354 K C 2.071 178.669 176.600 -0.004 0.000 1.048 354 K CA 1.570 57.861 56.287 0.007 0.000 0.940 354 K CB -0.108 32.388 32.500 -0.006 0.000 0.729 354 K HN 0.270 nan 8.250 nan 0.000 0.451 355 S N 0.411 116.080 115.700 -0.051 0.000 2.603 355 S HA 0.072 4.544 4.470 0.003 0.000 0.220 355 S C 0.695 175.232 174.600 -0.105 0.000 0.967 355 S CA -0.305 57.859 58.200 -0.060 0.000 0.920 355 S CB -0.237 62.939 63.200 -0.039 0.000 0.773 355 S HN 0.067 nan 8.310 nan 0.000 0.529 356 L N 2.021 123.168 121.223 -0.128 0.000 2.464 356 L HA 0.305 4.647 4.340 0.003 0.000 0.264 356 L C 1.540 178.420 176.870 0.017 0.000 1.199 356 L CA -0.797 53.983 54.840 -0.100 0.000 0.818 356 L CB 0.284 42.314 42.059 -0.050 0.000 1.102 356 L HN 0.215 nan 8.230 nan 0.000 0.473 357 R N 0.928 121.434 120.500 0.009 0.000 3.392 357 R HA -0.149 4.193 4.340 0.003 0.000 0.267 357 R C 1.352 177.740 176.300 0.146 0.000 0.949 357 R CA 0.443 56.585 56.100 0.070 0.000 1.164 357 R CB 0.003 30.336 30.300 0.054 0.000 1.085 357 R HN 0.539 nan 8.270 nan 0.000 0.487 358 K N 0.134 120.612 120.400 0.130 0.000 2.524 358 K HA -0.243 4.079 4.320 0.003 0.000 0.225 358 K C -0.941 175.702 176.600 0.071 0.000 0.687 358 K CA 2.334 58.679 56.287 0.097 0.000 0.875 358 K CB -1.037 31.512 32.500 0.082 0.000 0.336 358 K HN 0.502 nan 8.250 nan 0.000 1.012 359 P HA -0.030 nan 4.420 nan 0.000 0.249 359 P C 0.640 177.776 177.300 -0.273 0.000 1.229 359 P CA 1.116 64.094 63.100 -0.203 0.000 0.788 359 P CB 0.055 31.523 31.700 -0.386 0.000 1.072 360 F N -0.097 119.841 119.950 -0.020 0.000 2.698 360 F HA 0.256 4.785 4.527 0.004 0.000 0.295 360 F C 2.542 178.451 175.800 0.182 0.000 1.124 360 F CA 0.629 58.655 58.000 0.043 0.000 1.426 360 F CB -1.005 37.974 39.000 -0.036 0.000 1.120 360 F HN -0.054 nan 8.300 nan 0.000 0.583 361 G N -0.335 108.615 108.800 0.250 0.000 2.440 361 G HA2 -0.143 3.819 3.960 0.003 0.000 0.218 361 G HA3 -0.143 3.819 3.960 0.003 0.000 0.218 361 G C 0.699 175.699 174.900 0.166 0.000 1.154 361 G CA 0.939 46.136 45.100 0.162 0.000 0.767 361 G HN 0.193 nan 8.290 nan 0.000 0.552 362 D N -1.979 118.530 120.400 0.181 0.000 2.627 362 D HA 0.437 5.079 4.640 0.003 0.000 0.259 362 D C 0.770 177.276 176.300 0.344 0.000 1.164 362 D CA -0.061 54.047 54.000 0.180 0.000 1.087 362 D CB 1.004 41.872 40.800 0.113 0.000 1.217 362 D HN 0.360 nan 8.370 nan 0.000 0.630 363 F N -1.470 118.523 119.950 0.072 0.000 2.277 363 F HA -0.246 4.283 4.527 0.003 0.000 0.483 363 F C 0.183 176.084 175.800 0.168 0.000 0.532 363 F CA 0.664 58.722 58.000 0.097 0.000 1.650 363 F CB -0.991 38.041 39.000 0.053 0.000 2.348 363 F HN 0.233 nan 8.300 nan 0.000 0.257 364 M N -0.012 119.255 119.600 -0.556 0.000 2.564 364 M HA 0.260 4.742 4.480 0.003 0.000 0.254 364 M C 1.907 178.233 176.300 0.043 0.000 1.299 364 M CA 1.191 56.218 55.300 -0.456 0.000 1.143 364 M CB -0.259 32.084 32.600 -0.429 0.000 1.427 364 M HN 0.288 nan 8.290 nan 0.000 0.538 365 E N 1.405 121.679 120.200 0.124 0.000 2.077 365 E HA -0.086 4.266 4.350 0.003 0.000 0.193 365 E C -0.992 175.723 176.600 0.191 0.000 0.989 365 E CA 1.700 58.229 56.400 0.215 0.000 0.800 365 E CB -1.023 28.744 29.700 0.113 0.000 0.746 365 E HN 0.256 nan 8.360 nan 0.000 0.452 366 P HA -0.131 nan 4.420 nan 0.000 0.221 366 P C 0.704 178.044 177.300 0.066 0.000 1.150 366 P CA 1.260 64.405 63.100 0.075 0.000 0.800 366 P CB 0.077 31.792 31.700 0.024 0.000 0.787 367 K N -0.853 119.554 120.400 0.011 0.000 2.057 367 K HA -0.112 4.210 4.320 0.003 0.000 0.207 367 K C 2.106 178.718 176.600 0.020 0.000 1.049 367 K CA 1.327 57.594 56.287 -0.032 0.000 0.931 367 K CB -0.581 31.837 32.500 -0.137 0.000 0.714 367 K HN 0.101 nan 8.250 nan 0.000 0.440 368 F N 1.623 121.616 119.950 0.072 0.000 2.134 368 F HA -0.165 4.364 4.527 0.003 0.000 0.299 368 F C 2.484 178.330 175.800 0.078 0.000 1.097 368 F CA 1.228 59.270 58.000 0.070 0.000 1.264 368 F CB -0.381 38.641 39.000 0.036 0.000 1.001 368 F HN 0.026 nan 8.300 nan 0.000 0.479 369 E N 0.057 120.416 120.200 0.264 0.000 2.049 369 E HA -0.280 4.072 4.350 0.003 0.000 0.198 369 E C 2.051 178.753 176.600 0.170 0.000 1.007 369 E CA 1.721 58.228 56.400 0.178 0.000 0.809 369 E CB -0.668 29.118 29.700 0.142 0.000 0.749 369 E HN 0.384 nan 8.360 nan 0.000 0.450 370 F N 0.251 120.227 119.950 0.043 0.000 2.146 370 F HA -0.058 4.471 4.527 0.003 0.000 0.298 370 F C 1.955 177.812 175.800 0.095 0.000 1.096 370 F CA 1.564 59.586 58.000 0.037 0.000 1.275 370 F CB -0.581 38.393 39.000 -0.043 0.000 1.008 370 F HN 0.074 nan 8.300 nan 0.000 0.480 371 A N 0.453 123.270 122.820 -0.004 0.000 1.865 371 A HA -0.159 4.163 4.320 0.003 0.000 0.217 371 A C 2.284 179.851 177.584 -0.028 0.000 1.191 371 A CA 2.293 54.297 52.037 -0.055 0.000 0.623 371 A CB -1.486 17.553 19.000 0.065 0.000 0.826 371 A HN 0.289 nan 8.150 nan 0.000 0.444 372 V N 0.055 119.998 119.914 0.049 0.000 2.392 372 V HA -0.287 3.835 4.120 0.003 0.000 0.249 372 V C 2.523 178.604 176.094 -0.021 0.000 1.059 372 V CA 2.479 64.806 62.300 0.046 0.000 1.051 372 V CB -0.672 31.200 31.823 0.081 0.000 0.658 372 V HN 0.616 nan 8.190 nan 0.000 0.455 373 K N -0.952 119.413 120.400 -0.058 0.000 2.062 373 K HA -0.131 4.191 4.320 0.003 0.000 0.205 373 K C 2.085 178.590 176.600 -0.159 0.000 1.051 373 K CA 1.425 57.659 56.287 -0.089 0.000 0.941 373 K CB -0.193 32.272 32.500 -0.060 0.000 0.719 373 K HN 0.404 nan 8.250 nan 0.000 0.440 374 F N 2.183 121.855 119.950 -0.464 0.000 2.146 374 F HA -0.141 4.388 4.527 0.003 0.000 0.298 374 F C 1.647 177.282 175.800 -0.275 0.000 1.096 374 F CA 1.353 59.053 58.000 -0.501 0.000 1.275 374 F CB -0.145 38.303 39.000 -0.920 0.000 1.008 374 F HN 0.080 nan 8.300 nan 0.000 0.480 375 N N 0.722 119.349 118.700 -0.120 0.000 2.364 375 N HA -0.097 4.645 4.740 0.003 0.000 0.183 375 N C 1.820 177.240 175.510 -0.151 0.000 1.022 375 N CA 1.044 54.029 53.050 -0.107 0.000 0.883 375 N CB -0.604 37.890 38.487 0.012 0.000 0.965 375 N HN 0.401 nan 8.380 nan 0.000 0.438 376 A N 0.508 123.235 122.820 -0.156 0.000 2.121 376 A HA 0.021 4.343 4.320 0.003 0.000 0.218 376 A C 2.125 179.604 177.584 -0.175 0.000 1.154 376 A CA 0.490 52.450 52.037 -0.129 0.000 0.679 376 A CB -0.459 18.482 19.000 -0.098 0.000 0.795 376 A HN 0.220 nan 8.150 nan 0.000 0.458 377 L N -1.091 119.955 121.223 -0.295 0.000 2.291 377 L HA -0.072 4.270 4.340 0.003 0.000 0.214 377 L C 0.385 177.095 176.870 -0.267 0.000 1.120 377 L CA 0.735 55.371 54.840 -0.341 0.000 0.799 377 L CB -0.618 41.111 42.059 -0.551 0.000 0.925 377 L HN 0.476 nan 8.230 nan 0.000 0.446 378 E N 0.506 120.583 120.200 -0.205 0.000 2.389 378 E HA -0.211 4.141 4.350 0.003 0.000 0.243 378 E C -0.322 176.274 176.600 -0.007 0.000 1.154 378 E CA -0.037 56.318 56.400 -0.075 0.000 0.723 378 E CB -1.763 27.934 29.700 -0.004 0.000 1.261 378 E HN 0.436 nan 8.360 nan 0.000 0.390 379 L N 1.085 122.221 121.223 -0.145 0.000 2.452 379 L HA 0.202 4.544 4.340 0.003 0.000 0.267 379 L C 1.018 177.906 176.870 0.031 0.000 1.188 379 L CA -0.091 54.702 54.840 -0.078 0.000 0.821 379 L CB 0.226 42.155 42.059 -0.216 0.000 1.102 379 L HN 0.143 nan 8.230 nan 0.000 0.470 380 D N -1.036 119.412 120.400 0.080 0.000 2.494 380 D HA 0.141 4.783 4.640 0.003 0.000 0.259 380 D C 0.286 176.610 176.300 0.040 0.000 1.109 380 D CA -0.670 53.365 54.000 0.058 0.000 1.040 380 D CB 0.647 41.468 40.800 0.034 0.000 1.175 380 D HN 0.346 nan 8.370 nan 0.000 0.584 381 D N -0.606 119.830 120.400 0.059 0.000 2.149 381 D HA -0.174 4.468 4.640 0.003 0.000 0.198 381 D C 1.979 178.190 176.300 -0.148 0.000 0.990 381 D CA 1.955 55.934 54.000 -0.034 0.000 0.839 381 D CB -0.215 40.705 40.800 0.200 0.000 0.948 381 D HN 0.494 nan 8.370 nan 0.000 0.460 382 S N 0.773 116.477 115.700 0.006 0.000 2.402 382 S HA -0.136 4.336 4.470 0.003 0.000 0.229 382 S C 1.474 176.068 174.600 -0.009 0.000 1.021 382 S CA 0.874 59.049 58.200 -0.041 0.000 0.974 382 S CB -0.039 62.971 63.200 -0.316 0.000 0.800 382 S HN 0.100 nan 8.310 nan 0.000 0.484 383 D N 2.011 122.418 120.400 0.010 0.000 2.103 383 D HA 0.040 4.682 4.640 0.003 0.000 0.199 383 D C 2.023 178.382 176.300 0.098 0.000 0.978 383 D CA 0.982 55.017 54.000 0.059 0.000 0.829 383 D CB -0.352 40.479 40.800 0.051 0.000 0.981 383 D HN 0.388 nan 8.370 nan 0.000 0.464 384 L N 1.002 122.257 121.223 0.053 0.000 2.156 384 L HA -0.065 4.277 4.340 0.003 0.000 0.208 384 L C 2.617 179.545 176.870 0.097 0.000 1.095 384 L CA 0.676 55.607 54.840 0.152 0.000 0.770 384 L CB -0.374 41.764 42.059 0.132 0.000 0.914 384 L HN -0.053 nan 8.230 nan 0.000 0.439 385 A N 0.877 123.603 122.820 -0.157 0.000 1.892 385 A HA -0.225 4.097 4.320 0.003 0.000 0.218 385 A C 2.183 179.942 177.584 0.292 0.000 1.188 385 A CA 1.989 54.025 52.037 -0.001 0.000 0.631 385 A CB -0.721 18.269 19.000 -0.017 0.000 0.822 385 A HN 0.417 nan 8.150 nan 0.000 0.447 386 I N -2.324 118.392 120.570 0.244 0.000 2.353 386 I HA -0.126 4.046 4.170 0.003 0.000 0.248 386 I C 2.339 178.637 176.117 0.301 0.000 1.119 386 I CA 1.165 62.623 61.300 0.265 0.000 1.417 386 I CB -0.446 37.681 38.000 0.213 0.000 1.078 386 I HN 0.360 nan 8.210 nan 0.000 0.421 387 F N 2.234 122.284 119.950 0.167 0.000 2.134 387 F HA -0.184 4.345 4.527 0.003 0.000 0.299 387 F C 2.220 178.128 175.800 0.180 0.000 1.097 387 F CA 1.494 59.599 58.000 0.175 0.000 1.264 387 F CB -0.348 38.761 39.000 0.182 0.000 1.001 387 F HN -0.111 nan 8.300 nan 0.000 0.479 388 I N 0.194 120.802 120.570 0.062 0.000 2.179 388 I HA -0.304 3.868 4.170 0.003 0.000 0.242 388 I C 2.712 178.880 176.117 0.085 0.000 1.088 388 I CA 1.264 62.557 61.300 -0.010 0.000 1.357 388 I CB -0.959 37.107 38.000 0.111 0.000 1.051 388 I HN 0.222 nan 8.210 nan 0.000 0.409 389 A N 0.380 123.344 122.820 0.240 0.000 1.892 389 A HA -0.197 4.125 4.320 0.003 0.000 0.218 389 A C 2.453 180.092 177.584 0.091 0.000 1.188 389 A CA 2.056 54.201 52.037 0.180 0.000 0.631 389 A CB -1.126 17.993 19.000 0.198 0.000 0.822 389 A HN 0.242 nan 8.150 nan 0.000 0.447 390 V N 0.220 120.181 119.914 0.079 0.000 2.282 390 V HA -0.323 3.799 4.120 0.003 0.000 0.249 390 V C 2.439 178.524 176.094 -0.014 0.000 1.057 390 V CA 2.286 64.621 62.300 0.059 0.000 1.032 390 V CB -0.680 31.212 31.823 0.115 0.000 0.645 390 V HN 0.599 nan 8.190 nan 0.000 0.447 391 I N -0.643 119.844 120.570 -0.138 0.000 2.226 391 I HA -0.251 3.921 4.170 0.003 0.000 0.245 391 I C 2.223 178.328 176.117 -0.020 0.000 1.100 391 I CA 1.700 62.916 61.300 -0.140 0.000 1.374 391 I CB -0.307 37.526 38.000 -0.279 0.000 1.057 391 I HN 0.259 nan 8.210 nan 0.000 0.413 392 I N 0.186 120.764 120.570 0.013 0.000 2.163 392 I HA -0.233 3.939 4.170 0.003 0.000 0.240 392 I C 1.231 177.426 176.117 0.129 0.000 1.081 392 I CA 0.920 62.260 61.300 0.066 0.000 1.353 392 I CB -0.207 37.803 38.000 0.018 0.000 1.054 392 I HN 0.119 nan 8.210 nan 0.000 0.407 393 L N 1.957 123.255 121.223 0.124 0.000 2.803 393 L HA 0.093 4.435 4.340 0.003 0.000 0.241 393 L C 0.669 177.596 176.870 0.096 0.000 1.404 393 L CA 0.516 55.442 54.840 0.143 0.000 1.211 393 L CB -1.422 40.721 42.059 0.139 0.000 1.585 393 L HN 0.119 nan 8.230 nan 0.000 0.430 394 S N -0.468 115.283 115.700 0.085 0.000 2.410 394 S HA 0.409 4.881 4.470 0.003 0.000 0.304 394 S C 1.363 175.990 174.600 0.044 0.000 1.095 394 S CA -0.439 57.794 58.200 0.055 0.000 1.089 394 S CB 1.240 64.465 63.200 0.042 0.000 0.968 394 S HN 0.579 nan 8.310 nan 0.000 0.480 395 G N 2.991 111.812 108.800 0.034 0.000 2.882 395 G HA2 -0.002 3.960 3.960 0.003 0.000 0.206 395 G HA3 -0.002 3.960 3.960 0.003 0.000 0.206 395 G C 0.541 175.442 174.900 0.001 0.000 1.155 395 G CA 0.336 45.449 45.100 0.022 0.000 0.800 395 G HN 0.850 nan 8.290 nan 0.000 0.524 396 D N -0.632 119.761 120.400 -0.013 0.000 2.538 396 D HA 0.076 4.718 4.640 0.003 0.000 0.231 396 D C 0.441 176.685 176.300 -0.094 0.000 1.229 396 D CA -0.648 53.327 54.000 -0.042 0.000 0.828 396 D CB 0.123 40.902 40.800 -0.036 0.000 1.035 396 D HN -0.155 nan 8.370 nan 0.000 0.495 397 R N 2.401 122.844 120.500 -0.095 0.000 2.484 397 R HA 0.226 4.568 4.340 0.003 0.000 0.293 397 R C -2.152 174.015 176.300 -0.223 0.000 1.023 397 R CA -1.909 54.059 56.100 -0.220 0.000 1.037 397 R CB -0.762 29.501 30.300 -0.061 0.000 0.951 397 R HN 0.203 nan 8.270 nan 0.000 0.418 398 P HA -0.025 nan 4.420 nan 0.000 0.262 398 P C 0.554 177.815 177.300 -0.065 0.000 1.182 398 P CA 0.619 63.602 63.100 -0.195 0.000 0.761 398 P CB 0.419 31.983 31.700 -0.227 0.000 0.795 399 G N 2.151 110.940 108.800 -0.019 0.000 2.132 399 G HA2 -0.226 3.736 3.960 0.003 0.000 0.234 399 G HA3 -0.226 3.736 3.960 0.003 0.000 0.234 399 G C -0.066 174.849 174.900 0.026 0.000 0.989 399 G CA -0.435 44.678 45.100 0.022 0.000 0.676 399 G HN 0.473 nan 8.290 nan 0.000 0.522 400 L N 0.524 121.753 121.223 0.010 0.000 2.410 400 L HA 0.327 4.669 4.340 0.003 0.000 0.273 400 L C 2.047 178.918 176.870 0.002 0.000 1.144 400 L CA -0.562 54.284 54.840 0.010 0.000 0.863 400 L CB 0.773 42.836 42.059 0.005 0.000 1.140 400 L HN 0.121 nan 8.230 nan 0.000 0.463 401 L N 2.394 123.616 121.223 -0.001 0.000 2.209 401 L HA 0.041 4.383 4.340 0.003 0.000 0.207 401 L C 0.637 177.502 176.870 -0.009 0.000 1.094 401 L CA 0.708 55.545 54.840 -0.005 0.000 0.790 401 L CB -0.159 41.895 42.059 -0.008 0.000 0.932 401 L HN 0.631 nan 8.230 nan 0.000 0.447 402 N N -0.977 117.716 118.700 -0.012 0.000 2.607 402 N HA 0.185 4.927 4.740 0.003 0.000 0.271 402 N C 0.031 175.534 175.510 -0.011 0.000 1.142 402 N CA -0.129 52.913 53.050 -0.013 0.000 0.810 402 N CB 1.596 40.071 38.487 -0.020 0.000 1.306 402 N HN -0.235 nan 8.380 nan 0.000 0.536 403 V N 3.176 123.087 119.914 -0.005 0.000 3.052 403 V HA 0.007 4.129 4.120 0.003 0.000 0.254 403 V C 2.321 178.417 176.094 0.005 0.000 1.100 403 V CA 0.801 63.101 62.300 0.001 0.000 1.112 403 V CB -0.359 31.465 31.823 0.003 0.000 0.738 403 V HN 0.602 nan 8.190 nan 0.000 0.469 404 K N 1.358 121.759 120.400 0.002 0.000 2.001 404 K HA -0.184 4.138 4.320 0.003 0.000 0.214 404 K C -0.133 176.471 176.600 0.007 0.000 1.050 404 K CA 2.236 58.526 56.287 0.005 0.000 0.934 404 K CB -1.027 31.475 32.500 0.002 0.000 0.718 404 K HN 0.433 nan 8.250 nan 0.000 0.443 405 P HA -0.108 nan 4.420 nan 0.000 0.221 405 P C 1.447 178.756 177.300 0.014 0.000 1.150 405 P CA 1.249 64.351 63.100 0.003 0.000 0.800 405 P CB -0.079 31.615 31.700 -0.010 0.000 0.787 406 I N 0.527 121.105 120.570 0.012 0.000 2.163 406 I HA -0.217 3.954 4.170 0.003 0.000 0.243 406 I C 2.408 178.552 176.117 0.045 0.000 1.085 406 I CA 1.650 62.969 61.300 0.031 0.000 1.347 406 I CB -0.689 37.326 38.000 0.026 0.000 1.044 406 I HN -0.023 nan 8.210 nan 0.000 0.408 407 E N 0.340 120.561 120.200 0.036 0.000 2.216 407 E HA -0.149 4.203 4.350 0.003 0.000 0.192 407 E C 1.424 178.049 176.600 0.042 0.000 0.988 407 E CA 0.627 57.051 56.400 0.041 0.000 0.834 407 E CB 0.002 29.722 29.700 0.033 0.000 0.772 407 E HN 0.469 nan 8.360 nan 0.000 0.479 408 D N 0.750 121.171 120.400 0.034 0.000 2.224 408 D HA -0.061 4.581 4.640 0.003 0.000 0.205 408 D C 1.929 178.252 176.300 0.039 0.000 0.965 408 D CA 0.697 54.716 54.000 0.032 0.000 0.852 408 D CB 0.106 40.919 40.800 0.022 0.000 0.947 408 D HN 0.217 nan 8.370 nan 0.000 0.494 409 I N 0.563 121.161 120.570 0.046 0.000 2.286 409 I HA -0.196 3.976 4.170 0.003 0.000 0.245 409 I C 2.580 178.739 176.117 0.071 0.000 1.104 409 I CA 0.735 62.070 61.300 0.058 0.000 1.397 409 I CB -0.189 37.855 38.000 0.073 0.000 1.072 409 I HN -0.093 nan 8.210 nan 0.000 0.417 410 Q N 0.742 120.588 119.800 0.076 0.000 2.170 410 Q HA -0.287 4.055 4.340 0.003 0.000 0.203 410 Q C 1.728 177.784 176.000 0.093 0.000 0.976 410 Q CA 2.029 57.885 55.803 0.089 0.000 0.858 410 Q CB -0.021 28.768 28.738 0.085 0.000 0.907 410 Q HN 0.434 nan 8.270 nan 0.000 0.433 411 D N -0.118 120.327 120.400 0.075 0.000 2.104 411 D HA -0.176 4.466 4.640 0.003 0.000 0.194 411 D C 1.439 177.777 176.300 0.064 0.000 0.994 411 D CA 1.743 55.786 54.000 0.072 0.000 0.830 411 D CB -0.130 40.702 40.800 0.052 0.000 0.959 411 D HN 0.267 nan 8.370 nan 0.000 0.452 412 N N -1.075 117.657 118.700 0.053 0.000 2.069 412 N HA -0.112 4.630 4.740 0.003 0.000 0.191 412 N C 1.839 177.382 175.510 0.054 0.000 1.031 412 N CA 1.084 54.159 53.050 0.041 0.000 0.852 412 N CB -0.055 38.453 38.487 0.034 0.000 1.018 412 N HN 0.174 nan 8.380 nan 0.000 0.423 413 L N 0.273 121.544 121.223 0.080 0.000 2.046 413 L HA -0.152 4.190 4.340 0.003 0.000 0.208 413 L C 2.053 179.004 176.870 0.134 0.000 1.077 413 L CA 0.807 55.712 54.840 0.107 0.000 0.747 413 L CB -0.446 41.687 42.059 0.124 0.000 0.896 413 L HN 0.233 nan 8.230 nan 0.000 0.432 414 L N -0.797 120.520 121.223 0.157 0.000 2.046 414 L HA -0.238 4.104 4.340 0.003 0.000 0.208 414 L C 2.753 179.637 176.870 0.023 0.000 1.077 414 L CA 1.336 56.315 54.840 0.232 0.000 0.747 414 L CB -0.479 41.764 42.059 0.306 0.000 0.896 414 L HN 0.321 nan 8.230 nan 0.000 0.432 415 Q N -0.467 119.328 119.800 -0.008 0.000 2.084 415 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 415 Q C 2.442 178.389 176.000 -0.088 0.000 0.978 415 Q CA 1.631 57.383 55.803 -0.085 0.000 0.844 415 Q CB -0.272 28.446 28.738 -0.035 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.426 416 A N 0.730 123.539 122.820 -0.018 0.000 1.933 416 A HA -0.173 4.149 4.320 0.003 0.000 0.218 416 A C 2.024 179.610 177.584 0.003 0.000 1.175 416 A CA 1.138 53.176 52.037 0.002 0.000 0.628 416 A CB -0.552 18.473 19.000 0.042 0.000 0.814 416 A HN 0.348 nan 8.150 nan 0.000 0.444 417 L N 0.034 121.277 121.223 0.032 0.000 2.027 417 L HA -0.107 4.235 4.340 0.003 0.000 0.206 417 L C 2.265 179.096 176.870 -0.066 0.000 1.074 417 L CA 2.628 57.515 54.840 0.079 0.000 0.745 417 L CB -0.638 41.578 42.059 0.263 0.000 0.898 417 L HN 0.589 nan 8.230 nan 0.000 0.433 418 E N -0.821 119.144 120.200 -0.392 0.000 2.118 418 E HA -0.276 4.076 4.350 0.003 0.000 0.195 418 E C 2.166 178.596 176.600 -0.284 0.000 0.992 418 E CA 1.597 57.573 56.400 -0.706 0.000 0.804 418 E CB -0.187 28.852 29.700 -1.101 0.000 0.741 418 E HN 0.457 nan 8.360 nan 0.000 0.458 419 L N 0.962 122.078 121.223 -0.180 0.000 2.072 419 L HA -0.141 4.201 4.340 0.003 0.000 0.205 419 L C 2.440 179.284 176.870 -0.044 0.000 1.079 419 L CA 1.792 56.576 54.840 -0.093 0.000 0.752 419 L CB -0.523 41.494 42.059 -0.070 0.000 0.906 419 L HN 0.121 nan 8.230 nan 0.000 0.436 420 Q N -0.233 119.554 119.800 -0.023 0.000 2.061 420 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 420 Q C 2.050 178.081 176.000 0.051 0.000 0.984 420 Q CA 2.229 58.040 55.803 0.013 0.000 0.846 420 Q CB -0.549 28.210 28.738 0.034 0.000 0.902 420 Q HN 0.600 nan 8.270 nan 0.000 0.421 421 L N -0.124 121.131 121.223 0.055 0.000 2.093 421 L HA -0.145 4.197 4.340 0.003 0.000 0.208 421 L C 2.398 179.324 176.870 0.094 0.000 1.085 421 L CA 1.201 56.098 54.840 0.095 0.000 0.755 421 L CB -0.461 41.625 42.059 0.044 0.000 0.904 421 L HN 0.164 nan 8.230 nan 0.000 0.435 422 K N 0.794 121.211 120.400 0.029 0.000 2.002 422 K HA -0.119 4.203 4.320 0.003 0.000 0.209 422 K C 1.976 178.586 176.600 0.016 0.000 1.048 422 K CA 1.544 57.839 56.287 0.014 0.000 0.930 422 K CB -0.322 32.164 32.500 -0.023 0.000 0.714 422 K HN 0.157 nan 8.250 nan 0.000 0.438 423 L N 0.029 121.254 121.223 0.004 0.000 2.240 423 L HA -0.039 4.303 4.340 0.003 0.000 0.211 423 L C 1.849 178.702 176.870 -0.029 0.000 1.106 423 L CA 0.877 55.708 54.840 -0.014 0.000 0.793 423 L CB -0.288 41.757 42.059 -0.023 0.000 0.927 423 L HN 0.220 nan 8.230 nan 0.000 0.446 424 N N -1.136 117.559 118.700 -0.007 0.000 2.415 424 N HA -0.050 4.692 4.740 0.003 0.000 0.174 424 N C 0.541 175.876 175.510 -0.292 0.000 1.048 424 N CA 0.634 53.621 53.050 -0.105 0.000 0.895 424 N CB 0.444 38.908 38.487 -0.038 0.000 1.036 424 N HN 0.262 nan 8.380 nan 0.000 0.449 425 H N -0.486 118.561 119.070 -0.038 0.000 2.439 425 H HA 0.251 4.809 4.556 0.003 0.000 0.230 425 H C -1.899 173.411 175.328 -0.029 0.000 1.420 425 H CA -1.229 54.797 56.048 -0.037 0.000 1.305 425 H CB 1.399 31.135 29.762 -0.044 0.000 1.667 425 H HN 0.284 nan 8.280 nan 0.000 0.515 426 P HA -0.135 nan 4.420 nan 0.000 0.226 426 P C 1.288 178.599 177.300 0.019 0.000 1.153 426 P CA 1.007 64.119 63.100 0.019 0.000 0.777 426 P CB 0.451 32.146 31.700 -0.007 0.000 0.794 427 E N 0.014 120.227 120.200 0.022 0.000 2.479 427 E HA 0.034 4.386 4.350 0.003 0.000 0.193 427 E C 0.044 176.657 176.600 0.023 0.000 1.049 427 E CA 0.046 56.455 56.400 0.015 0.000 0.870 427 E CB -0.275 29.428 29.700 0.005 0.000 0.944 427 E HN -0.008 nan 8.360 nan 0.000 0.492 428 S N 0.602 116.326 115.700 0.040 0.000 2.577 428 S HA 0.290 4.762 4.470 0.003 0.000 0.294 428 S C 0.647 175.258 174.600 0.017 0.000 1.161 428 S CA -0.117 58.100 58.200 0.027 0.000 1.143 428 S CB 1.002 64.226 63.200 0.040 0.000 0.991 428 S HN 0.202 nan 8.310 nan 0.000 0.475 429 S N 3.400 119.106 115.700 0.010 0.000 2.380 429 S HA -0.066 4.406 4.470 0.003 0.000 0.217 429 S C 1.081 175.695 174.600 0.022 0.000 1.036 429 S CA 1.251 59.459 58.200 0.014 0.000 1.050 429 S CB -0.201 63.004 63.200 0.010 0.000 1.016 429 S HN 0.795 nan 8.310 nan 0.000 0.419 430 Q N 1.263 121.071 119.800 0.013 0.000 2.823 430 Q HA 0.244 4.586 4.340 0.003 0.000 0.370 430 Q C 0.800 176.806 176.000 0.010 0.000 1.110 430 Q CA -0.214 55.605 55.803 0.026 0.000 0.990 430 Q CB 0.634 29.381 28.738 0.016 0.000 1.383 430 Q HN 0.419 nan 8.270 nan 0.000 0.430 431 L N 0.015 121.243 121.223 0.008 0.000 2.056 431 L HA -0.117 4.225 4.340 0.003 0.000 0.207 431 L C 1.768 178.641 176.870 0.005 0.000 1.078 431 L CA 1.499 56.311 54.840 -0.046 0.000 0.749 431 L CB -0.536 41.457 42.059 -0.110 0.000 0.901 431 L HN 0.313 nan 8.230 nan 0.000 0.433 432 F N 0.346 120.256 119.950 -0.067 0.000 2.091 432 F HA -0.259 4.269 4.527 0.002 0.000 0.299 432 F C 2.270 178.061 175.800 -0.015 0.000 1.103 432 F CA 1.601 59.581 58.000 -0.033 0.000 1.228 432 F CB -0.797 38.201 39.000 -0.003 0.000 0.984 432 F HN 0.138 nan 8.300 nan 0.000 0.477 433 A N 0.112 122.866 122.820 -0.110 0.000 1.897 433 A HA -0.142 4.180 4.320 0.003 0.000 0.215 433 A C 2.285 179.784 177.584 -0.141 0.000 1.181 433 A CA 1.511 53.437 52.037 -0.185 0.000 0.620 433 A CB -0.592 18.373 19.000 -0.059 0.000 0.821 433 A HN 0.422 nan 8.150 nan 0.000 0.443 434 K N -0.831 119.510 120.400 -0.100 0.000 2.148 434 K HA -0.070 4.252 4.320 0.003 0.000 0.204 434 K C 1.854 178.383 176.600 -0.119 0.000 1.050 434 K CA 1.121 57.352 56.287 -0.094 0.000 0.942 434 K CB -0.321 32.122 32.500 -0.096 0.000 0.724 434 K HN 0.389 nan 8.250 nan 0.000 0.446 435 L N 1.533 122.654 121.223 -0.171 0.000 2.046 435 L HA -0.125 4.217 4.340 0.003 0.000 0.208 435 L C 1.885 178.697 176.870 -0.096 0.000 1.077 435 L CA 1.501 56.204 54.840 -0.228 0.000 0.747 435 L CB -0.381 41.501 42.059 -0.296 0.000 0.896 435 L HN 0.089 nan 8.230 nan 0.000 0.432 436 L N -1.108 120.044 121.223 -0.118 0.000 2.141 436 L HA -0.200 4.142 4.340 0.003 0.000 0.209 436 L C 2.576 179.459 176.870 0.022 0.000 1.094 436 L CA 1.025 55.838 54.840 -0.045 0.000 0.763 436 L CB -0.548 41.370 42.059 -0.233 0.000 0.908 436 L HN 0.388 nan 8.230 nan 0.000 0.437 437 Q N -0.176 119.621 119.800 -0.006 0.000 2.170 437 Q HA -0.171 4.171 4.340 0.003 0.000 0.203 437 Q C 2.052 178.111 176.000 0.098 0.000 0.976 437 Q CA 0.888 56.710 55.803 0.030 0.000 0.858 437 Q CB 0.018 28.761 28.738 0.008 0.000 0.907 437 Q HN 0.329 nan 8.270 nan 0.000 0.433 438 K N 0.607 121.094 120.400 0.145 0.000 2.147 438 K HA -0.079 4.243 4.320 0.003 0.000 0.205 438 K C 1.783 178.576 176.600 0.321 0.000 1.049 438 K CA 1.083 57.543 56.287 0.289 0.000 0.936 438 K CB -0.229 32.511 32.500 0.400 0.000 0.722 438 K HN 0.358 nan 8.250 nan 0.000 0.446 439 M N 0.786 120.557 119.600 0.286 0.000 2.446 439 M HA -0.117 4.365 4.480 0.003 0.000 0.263 439 M C 2.029 178.389 176.300 0.100 0.000 1.066 439 M CA 1.652 57.078 55.300 0.211 0.000 1.087 439 M CB -0.651 32.067 32.600 0.197 0.000 1.406 439 M HN 0.243 nan 8.290 nan 0.000 0.459 440 T N -2.514 112.094 114.554 0.091 0.000 2.978 440 T HA -0.073 4.279 4.350 0.003 0.000 0.262 440 T C 1.328 176.048 174.700 0.033 0.000 1.063 440 T CA 0.958 63.087 62.100 0.048 0.000 1.140 440 T CB -0.159 68.734 68.868 0.040 0.000 0.886 440 T HN 0.273 nan 8.240 nan 0.000 0.470 441 D N 1.193 121.639 120.400 0.075 0.000 2.149 441 D HA 0.064 4.706 4.640 0.003 0.000 0.201 441 D C 2.180 178.393 176.300 -0.145 0.000 0.972 441 D CA 0.636 54.667 54.000 0.052 0.000 0.835 441 D CB -0.135 40.818 40.800 0.255 0.000 0.966 441 D HN 0.357 nan 8.370 nan 0.000 0.476 442 L N 0.705 121.831 121.223 -0.163 0.000 2.017 442 L HA -0.134 4.208 4.340 0.003 0.000 0.208 442 L C 2.651 179.383 176.870 -0.229 0.000 1.073 442 L CA 1.123 55.752 54.840 -0.350 0.000 0.745 442 L CB -0.111 41.858 42.059 -0.150 0.000 0.894 442 L HN -0.077 nan 8.230 nan 0.000 0.432 443 R N -0.907 119.533 120.500 -0.100 0.000 2.148 443 R HA -0.121 4.221 4.340 0.003 0.000 0.223 443 R C 2.217 178.469 176.300 -0.079 0.000 1.088 443 R CA 0.676 56.740 56.100 -0.060 0.000 0.985 443 R CB -0.074 30.215 30.300 -0.019 0.000 0.880 443 R HN 0.403 nan 8.270 nan 0.000 0.451 444 Q N 0.627 120.367 119.800 -0.099 0.000 2.096 444 Q HA -0.001 4.341 4.340 0.003 0.000 0.197 444 Q C 2.135 178.051 176.000 -0.141 0.000 0.964 444 Q CA 1.038 56.786 55.803 -0.091 0.000 0.838 444 Q CB -0.124 28.577 28.738 -0.062 0.000 0.906 444 Q HN 0.340 nan 8.270 nan 0.000 0.444 445 I N 0.085 120.503 120.570 -0.254 0.000 2.264 445 I HA -0.255 3.917 4.170 0.003 0.000 0.248 445 I C 2.068 177.971 176.117 -0.356 0.000 1.111 445 I CA 0.664 61.735 61.300 -0.382 0.000 1.382 445 I CB -0.005 37.590 38.000 -0.675 0.000 1.060 445 I HN -0.015 nan 8.210 nan 0.000 0.418 446 V N 0.232 119.981 119.914 -0.275 0.000 2.343 446 V HA -0.297 3.825 4.120 0.003 0.000 0.247 446 V C 2.415 178.496 176.094 -0.021 0.000 1.051 446 V CA 2.428 64.689 62.300 -0.065 0.000 1.036 446 V CB -0.884 30.953 31.823 0.022 0.000 0.654 446 V HN 0.465 nan 8.190 nan 0.000 0.451 447 T N 0.437 114.967 114.554 -0.040 0.000 2.746 447 T HA -0.213 4.139 4.350 0.003 0.000 0.267 447 T C 1.771 176.462 174.700 -0.014 0.000 1.039 447 T CA 1.785 63.873 62.100 -0.020 0.000 1.142 447 T CB -0.280 68.575 68.868 -0.022 0.000 0.866 447 T HN 0.836 nan 8.240 nan 0.000 0.444 448 E N 0.374 120.561 120.200 -0.022 0.000 2.358 448 E HA -0.174 4.178 4.350 0.003 0.000 0.195 448 E C 1.978 178.591 176.600 0.022 0.000 1.010 448 E CA 0.673 57.066 56.400 -0.012 0.000 0.856 448 E CB -0.328 29.359 29.700 -0.021 0.000 0.795 448 E HN 0.590 nan 8.360 nan 0.000 0.504 449 H N 1.736 120.792 119.070 -0.024 0.000 2.403 449 H HA -0.049 4.509 4.556 0.003 0.000 0.298 449 H C 2.199 177.535 175.328 0.014 0.000 1.059 449 H CA 1.794 57.870 56.048 0.047 0.000 1.363 449 H CB 0.434 30.290 29.762 0.156 0.000 1.410 449 H HN 0.231 nan 8.280 nan 0.000 0.528 450 V N 0.210 120.151 119.914 0.044 0.000 2.913 450 V HA -0.126 3.996 4.120 0.003 0.000 0.260 450 V C 2.253 178.306 176.094 -0.068 0.000 1.098 450 V CA 1.890 64.174 62.300 -0.026 0.000 1.121 450 V CB -0.401 31.405 31.823 -0.028 0.000 0.714 450 V HN 0.396 nan 8.190 nan 0.000 0.487 451 Q N 0.492 120.250 119.800 -0.070 0.000 2.204 451 Q HA -0.049 4.293 4.340 0.003 0.000 0.198 451 Q C 2.111 178.041 176.000 -0.117 0.000 0.946 451 Q CA 1.701 57.459 55.803 -0.075 0.000 0.859 451 Q CB -0.100 28.608 28.738 -0.049 0.000 0.946 451 Q HN 0.654 nan 8.270 nan 0.000 0.474 452 L N 0.748 121.879 121.223 -0.155 0.000 2.465 452 L HA 0.038 4.380 4.340 0.003 0.000 0.224 452 L C 1.673 178.368 176.870 -0.292 0.000 1.145 452 L CA 0.636 55.353 54.840 -0.206 0.000 0.834 452 L CB 0.077 42.035 42.059 -0.168 0.000 0.944 452 L HN 0.206 nan 8.230 nan 0.000 0.451 453 L N -0.604 120.445 121.223 -0.290 0.000 2.628 453 L HA 0.124 4.466 4.340 0.003 0.000 0.229 453 L C 0.864 177.640 176.870 -0.157 0.000 1.137 453 L CA 0.037 54.734 54.840 -0.238 0.000 0.909 453 L CB -0.102 41.854 42.059 -0.171 0.000 1.137 453 L HN 0.357 nan 8.230 nan 0.000 0.470 454 Q N -0.920 118.795 119.800 -0.142 0.000 2.159 454 Q HA 0.169 4.511 4.340 0.003 0.000 0.217 454 Q C 1.404 177.333 176.000 -0.118 0.000 0.818 454 Q CA 0.243 55.983 55.803 -0.106 0.000 1.008 454 Q CB 1.291 29.986 28.738 -0.071 0.000 1.148 454 Q HN 0.232 nan 8.270 nan 0.000 0.491 455 V N -0.120 119.697 119.914 -0.161 0.000 3.621 455 V HA 0.159 4.281 4.120 0.003 0.000 0.263 455 V C 1.156 177.113 176.094 -0.228 0.000 1.272 455 V CA 0.626 62.822 62.300 -0.173 0.000 1.080 455 V CB 0.420 32.136 31.823 -0.178 0.000 0.816 455 V HN 0.199 nan 8.190 nan 0.000 0.451 456 I N 1.078 121.480 120.570 -0.280 0.000 3.478 456 I HA 0.311 4.483 4.170 0.003 0.000 0.347 456 I C 0.978 176.949 176.117 -0.243 0.000 1.443 456 I CA 0.119 61.215 61.300 -0.340 0.000 1.097 456 I CB -0.023 37.632 38.000 -0.574 0.000 1.598 456 I HN 0.167 nan 8.210 nan 0.000 0.474 457 K N 1.490 121.793 120.400 -0.162 0.000 2.934 457 K HA 0.712 5.034 4.320 0.003 0.000 0.210 457 K C 0.079 176.624 176.600 -0.092 0.000 1.122 457 K CA 0.150 56.372 56.287 -0.107 0.000 1.033 457 K CB 0.351 32.806 32.500 -0.075 0.000 0.779 457 K HN 0.385 nan 8.250 nan 0.000 0.459 465 L N 0.856 122.110 121.223 0.052 0.000 2.296 465 L HA 1.055 5.397 4.340 0.003 0.000 0.286 465 L C 0.597 177.514 176.870 0.077 0.000 1.023 465 L CA -0.023 54.848 54.840 0.052 0.000 0.812 465 L CB -0.746 41.335 42.059 0.036 0.000 1.223 465 L HN 1.437 nan 8.230 nan 0.000 0.421 466 H N 2.428 121.548 119.070 0.082 0.000 3.469 466 H HA 0.772 5.330 4.556 0.003 0.000 0.129 466 H C -1.850 173.509 175.328 0.052 0.000 1.536 466 H CA 0.303 56.397 56.048 0.078 0.000 1.619 466 H CB -0.767 29.048 29.762 0.089 0.000 1.021 466 H HN 0.759 nan 8.280 nan 0.000 0.712 467 P HA 0.438 nan 4.420 nan 0.000 0.222 467 P C -0.967 176.356 177.300 0.039 0.000 1.721 467 P CA -0.132 62.996 63.100 0.046 0.000 1.294 467 P CB 1.147 32.867 31.700 0.033 0.000 1.450 468 L N 1.456 122.708 121.223 0.050 0.000 2.878 468 L HA 0.258 4.600 4.340 0.003 0.000 0.253 468 L C 1.987 178.886 176.870 0.049 0.000 1.135 468 L CA 0.528 55.389 54.840 0.036 0.000 0.943 468 L CB -0.049 42.027 42.059 0.028 0.000 1.307 468 L HN 0.179 nan 8.230 nan 0.000 0.545 469 L N -0.897 120.392 121.223 0.109 0.000 2.270 469 L HA -0.026 4.316 4.340 0.003 0.000 0.210 469 L C 2.129 179.134 176.870 0.225 0.000 1.104 469 L CA 0.702 55.671 54.840 0.215 0.000 0.804 469 L CB -0.256 41.970 42.059 0.279 0.000 0.937 469 L HN 0.384 nan 8.230 nan 0.000 0.450 470 Q N 0.041 119.929 119.800 0.147 0.000 2.224 470 Q HA -0.240 4.102 4.340 0.003 0.000 0.203 470 Q C 1.659 177.707 176.000 0.080 0.000 0.970 470 Q CA 1.319 57.199 55.803 0.129 0.000 0.865 470 Q CB 0.074 28.864 28.738 0.087 0.000 0.922 470 Q HN 0.347 nan 8.270 nan 0.000 0.445 471 E N 0.361 120.582 120.200 0.034 0.000 2.447 471 E HA 0.026 4.378 4.350 0.003 0.000 0.195 471 E C 1.321 177.867 176.600 -0.090 0.000 1.028 471 E CA 0.240 56.630 56.400 -0.016 0.000 0.876 471 E CB 0.290 29.981 29.700 -0.015 0.000 0.885 471 E HN 0.303 nan 8.360 nan 0.000 0.500 472 I N -0.796 119.666 120.570 -0.181 0.000 3.081 472 I HA -0.039 4.133 4.170 0.003 0.000 0.274 472 I C 0.552 176.373 176.117 -0.492 0.000 1.178 472 I CA 0.399 61.426 61.300 -0.455 0.000 1.460 472 I CB 0.283 37.804 38.000 -0.799 0.000 1.137 472 I HN 0.069 nan 8.210 nan 0.000 0.443 473 Y N 1.215 121.521 120.300 0.010 0.000 2.584 473 Y HA 0.167 4.719 4.550 0.003 0.000 0.254 473 Y C 2.065 177.993 175.900 0.046 0.000 1.177 473 Y CA -0.651 57.454 58.100 0.007 0.000 1.216 473 Y CB -0.102 38.366 38.460 0.014 0.000 1.172 473 Y HN 0.031 nan 8.280 nan 0.000 0.529 474 K N 0.083 120.563 120.400 0.134 0.000 2.167 474 K HA -0.007 4.315 4.320 0.003 0.000 0.203 474 K C -0.447 176.222 176.600 0.115 0.000 1.052 474 K CA 1.326 57.688 56.287 0.126 0.000 0.956 474 K CB 0.165 32.710 32.500 0.075 0.000 0.735 474 K HN 0.246 nan 8.250 nan 0.000 0.451 475 D N -0.623 119.820 120.400 0.071 0.000 2.654 475 D HA 0.535 5.177 4.640 0.003 0.000 0.255 475 D C -0.930 175.385 176.300 0.025 0.000 1.101 475 D CA -0.188 53.848 54.000 0.060 0.000 1.116 475 D CB 1.750 42.556 40.800 0.009 0.000 1.348 475 D HN 0.112 nan 8.370 nan 0.000 0.609 476 L N -1.337 119.859 121.223 -0.045 0.000 2.313 476 L HA 0.970 5.312 4.340 0.003 0.000 0.268 476 L C 0.231 177.035 176.870 -0.109 0.000 1.010 476 L CA -0.160 54.614 54.840 -0.110 0.000 0.814 476 L CB -0.352 41.593 42.059 -0.189 0.000 1.304 476 L HN 1.019 nan 8.230 nan 0.000 0.441 477 Y N 0.000 120.240 120.300 -0.099 0.000 2.660 477 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 477 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 477 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758