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 2hfp_1_A DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKFK HITPLQEQSK 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 0.000 177.299 177.300 -0.002 0.000 1.155 206 P CA 0.000 63.101 63.100 0.002 0.000 0.800 206 P CB 0.000 31.703 31.700 0.005 0.000 0.726 207 E N -1.741 118.458 120.200 -0.003 0.000 4.719 207 E HA 0.288 4.634 4.350 -0.006 0.000 0.386 207 E C -0.252 176.349 176.600 0.002 0.000 1.085 207 E CA 0.278 56.677 56.400 -0.001 0.000 0.777 207 E CB -0.466 29.235 29.700 0.001 0.000 1.159 207 E HN 0.246 nan 8.360 nan 0.000 0.603 208 S N 2.481 118.180 115.700 -0.000 0.000 2.365 208 S HA -0.247 4.220 4.470 -0.006 0.000 0.225 208 S C 1.829 176.433 174.600 0.007 0.000 1.039 208 S CA 2.261 60.462 58.200 0.001 0.000 1.033 208 S CB -0.288 62.911 63.200 -0.002 0.000 0.887 208 S HN 0.807 nan 8.310 nan 0.000 0.447 209 A N 0.598 123.422 122.820 0.008 0.000 1.968 209 A HA -0.029 4.288 4.320 -0.006 0.000 0.217 209 A C 1.807 179.401 177.584 0.017 0.000 1.169 209 A CA 1.654 53.698 52.037 0.012 0.000 0.638 209 A CB -0.551 18.455 19.000 0.010 0.000 0.812 209 A HN 0.498 nan 8.150 nan 0.000 0.446 210 D N 0.054 120.463 120.400 0.015 0.000 2.137 210 D HA -0.029 4.607 4.640 -0.006 0.000 0.202 210 D C 1.898 178.213 176.300 0.026 0.000 0.970 210 D CA 0.741 54.752 54.000 0.018 0.000 0.837 210 D CB -0.268 40.539 40.800 0.011 0.000 0.981 210 D HN 0.405 nan 8.370 nan 0.000 0.475 211 L N 0.380 121.617 121.223 0.024 0.000 2.131 211 L HA -0.089 4.248 4.340 -0.006 0.000 0.210 211 L C 2.430 179.325 176.870 0.042 0.000 1.092 211 L CA 0.821 55.681 54.840 0.033 0.000 0.759 211 L CB -0.186 41.886 42.059 0.022 0.000 0.903 211 L HN -0.024 nan 8.230 nan 0.000 0.435 212 R N 0.067 120.587 120.500 0.034 0.000 2.093 212 R HA 0.005 4.341 4.340 -0.006 0.000 0.224 212 R C 2.339 178.672 176.300 0.055 0.000 1.101 212 R CA 1.278 57.400 56.100 0.037 0.000 0.979 212 R CB -0.495 29.818 30.300 0.022 0.000 0.877 212 R HN 0.304 nan 8.270 nan 0.000 0.441 213 A N 1.440 124.293 122.820 0.054 0.000 1.930 213 A HA -0.086 4.230 4.320 -0.006 0.000 0.217 213 A C 2.242 179.889 177.584 0.106 0.000 1.175 213 A CA 0.774 52.855 52.037 0.073 0.000 0.627 213 A CB -0.514 18.517 19.000 0.052 0.000 0.815 213 A HN 0.210 nan 8.150 nan 0.000 0.443 214 L N -0.673 120.603 121.223 0.089 0.000 2.012 214 L HA -0.218 4.118 4.340 -0.006 0.000 0.210 214 L C 2.924 179.897 176.870 0.170 0.000 1.073 214 L CA 1.575 56.486 54.840 0.118 0.000 0.748 214 L CB -0.474 41.636 42.059 0.085 0.000 0.891 214 L HN 0.446 nan 8.230 nan 0.000 0.431 215 A N -0.705 122.195 122.820 0.134 0.000 1.933 215 A HA -0.226 4.090 4.320 -0.006 0.000 0.218 215 A C 2.360 180.049 177.584 0.175 0.000 1.175 215 A CA 1.544 53.666 52.037 0.142 0.000 0.628 215 A CB -0.417 18.639 19.000 0.093 0.000 0.814 215 A HN 0.288 nan 8.150 nan 0.000 0.444 216 K N -0.918 119.578 120.400 0.160 0.000 2.062 216 K HA -0.182 4.134 4.320 -0.006 0.000 0.205 216 K C 1.947 178.685 176.600 0.229 0.000 1.051 216 K CA 1.750 58.146 56.287 0.182 0.000 0.941 216 K CB -0.401 32.179 32.500 0.132 0.000 0.719 216 K HN 0.726 nan 8.250 nan 0.000 0.440 217 H N 0.927 120.077 119.070 0.133 0.000 2.319 217 H HA -0.074 4.474 4.556 -0.013 0.000 0.299 217 H C 2.084 177.510 175.328 0.163 0.000 1.092 217 H CA 2.112 58.233 56.048 0.122 0.000 1.302 217 H CB -0.219 29.592 29.762 0.083 0.000 1.373 217 H HN 0.075 nan 8.280 nan 0.000 0.497 218 L N -0.829 120.523 121.223 0.215 0.000 2.046 218 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 218 L C 2.346 179.397 176.870 0.300 0.000 1.077 218 L CA 1.579 56.577 54.840 0.263 0.000 0.747 218 L CB -0.632 41.618 42.059 0.319 0.000 0.896 218 L HN 0.376 nan 8.230 nan 0.000 0.432 219 Y N 1.178 121.554 120.300 0.128 0.000 2.145 219 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 219 Y C 2.240 178.221 175.900 0.135 0.000 1.145 219 Y CA 1.817 59.969 58.100 0.086 0.000 1.148 219 Y CB -0.289 38.186 38.460 0.025 0.000 0.981 219 Y HN 0.181 nan 8.280 nan 0.000 0.507 220 D N -0.371 120.045 120.400 0.027 0.000 2.133 220 D HA -0.184 4.452 4.640 -0.006 0.000 0.195 220 D C 2.335 178.569 176.300 -0.109 0.000 0.997 220 D CA 1.854 55.807 54.000 -0.078 0.000 0.840 220 D CB -0.323 40.479 40.800 0.003 0.000 0.947 220 D HN 0.378 nan 8.370 nan 0.000 0.452 221 S N -0.634 115.019 115.700 -0.078 0.000 2.383 221 S HA -0.158 4.309 4.470 -0.006 0.000 0.227 221 S C 1.829 176.487 174.600 0.097 0.000 1.026 221 S CA 0.530 58.728 58.200 -0.004 0.000 0.981 221 S CB -0.414 62.799 63.200 0.022 0.000 0.818 221 S HN 0.417 nan 8.310 nan 0.000 0.472 222 Y N 3.234 123.530 120.300 -0.006 0.000 2.181 222 Y HA -0.161 4.386 4.550 -0.005 0.000 0.288 222 Y C 2.055 177.861 175.900 -0.158 0.000 1.146 222 Y CA 1.707 59.710 58.100 -0.162 0.000 1.164 222 Y CB -0.387 37.987 38.460 -0.142 0.000 0.982 222 Y HN 0.336 nan 8.280 nan 0.000 0.515 223 I N -1.258 119.281 120.570 -0.052 0.000 2.394 223 I HA -0.212 3.954 4.170 -0.006 0.000 0.251 223 I C 1.873 177.888 176.117 -0.170 0.000 1.136 223 I CA 1.602 62.809 61.300 -0.153 0.000 1.425 223 I CB -0.537 37.316 38.000 -0.246 0.000 1.079 223 I HN 0.116 nan 8.210 nan 0.000 0.425 224 K N 1.284 121.586 120.400 -0.163 0.000 2.155 224 K HA -0.003 4.314 4.320 -0.006 0.000 0.203 224 K C 2.205 178.666 176.600 -0.233 0.000 1.052 224 K CA 1.503 57.697 56.287 -0.155 0.000 0.948 224 K CB -0.034 32.397 32.500 -0.116 0.000 0.728 224 K HN 0.366 nan 8.250 nan 0.000 0.448 225 S N 0.233 115.701 115.700 -0.385 0.000 2.421 225 S HA 0.081 4.548 4.470 -0.006 0.000 0.224 225 S C 0.186 174.276 174.600 -0.851 0.000 1.035 225 S CA 0.513 58.312 58.200 -0.669 0.000 0.953 225 S CB 0.091 62.722 63.200 -0.947 0.000 0.810 225 S HN 0.054 nan 8.310 nan 0.000 0.497 226 F N 1.922 121.658 119.950 -0.358 0.000 2.427 226 F HA 0.423 4.960 4.527 0.018 0.000 0.348 226 F C -1.777 173.854 175.800 -0.282 0.000 1.125 226 F CA -2.639 55.131 58.000 -0.384 0.000 0.989 226 F CB 1.102 39.709 39.000 -0.654 0.000 1.165 226 F HN -0.083 nan 8.300 nan 0.000 0.442 227 P HA -0.093 nan 4.420 nan 0.000 0.216 227 P C 0.157 177.445 177.300 -0.021 0.000 1.153 227 P CA 0.927 64.005 63.100 -0.037 0.000 0.844 227 P CB 0.666 32.352 31.700 -0.024 0.000 0.787 228 L N 1.530 122.746 121.223 -0.012 0.000 2.277 228 L HA 0.334 4.670 4.340 -0.006 0.000 0.284 228 L C 0.204 177.073 176.870 -0.002 0.000 1.028 228 L CA -0.638 54.201 54.840 -0.002 0.000 0.835 228 L CB 0.428 42.488 42.059 0.001 0.000 1.215 228 L HN -0.068 nan 8.230 nan 0.000 0.425 229 T N 0.431 115.004 114.554 0.032 0.000 2.802 229 T HA 0.115 4.461 4.350 -0.006 0.000 0.305 229 T C 1.129 175.892 174.700 0.105 0.000 1.053 229 T CA -0.137 62.023 62.100 0.101 0.000 1.058 229 T CB 0.706 69.677 68.868 0.172 0.000 0.988 229 T HN 0.711 nan 8.240 nan 0.000 0.539 230 K N 0.749 121.242 120.400 0.156 0.000 2.103 230 K HA -0.129 4.187 4.320 -0.006 0.000 0.207 230 K C 2.444 179.100 176.600 0.094 0.000 1.048 230 K CA 1.252 57.609 56.287 0.116 0.000 0.930 230 K CB -0.840 31.736 32.500 0.126 0.000 0.716 230 K HN 0.753 nan 8.250 nan 0.000 0.444 231 A N 1.422 124.306 122.820 0.108 0.000 1.883 231 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 231 A C 1.923 179.543 177.584 0.061 0.000 1.186 231 A CA 1.982 54.067 52.037 0.080 0.000 0.624 231 A CB -0.372 18.685 19.000 0.095 0.000 0.822 231 A HN 0.340 nan 8.150 nan 0.000 0.444 232 K N -0.464 119.975 120.400 0.064 0.000 2.062 232 K HA 0.111 4.428 4.320 -0.006 0.000 0.205 232 K C 2.306 178.928 176.600 0.037 0.000 1.051 232 K CA 0.948 57.262 56.287 0.045 0.000 0.941 232 K CB -0.315 32.210 32.500 0.043 0.000 0.719 232 K HN 0.417 nan 8.250 nan 0.000 0.440 233 A N 1.643 124.489 122.820 0.044 0.000 1.908 233 A HA -0.186 4.130 4.320 -0.006 0.000 0.218 233 A C 2.018 179.627 177.584 0.042 0.000 1.181 233 A CA 1.411 53.474 52.037 0.044 0.000 0.627 233 A CB -0.304 18.727 19.000 0.052 0.000 0.818 233 A HN 0.090 nan 8.150 nan 0.000 0.445 234 R N -0.521 120.005 120.500 0.043 0.000 2.075 234 R HA -0.001 4.335 4.340 -0.006 0.000 0.232 234 R C 2.487 178.797 176.300 0.017 0.000 1.126 234 R CA 1.317 57.438 56.100 0.034 0.000 0.963 234 R CB -1.288 29.033 30.300 0.034 0.000 0.858 234 R HN 0.529 nan 8.270 nan 0.000 0.435 235 A N 1.541 124.371 122.820 0.016 0.000 1.873 235 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 235 A C 2.325 179.904 177.584 -0.008 0.000 1.193 235 A CA 1.696 53.736 52.037 0.005 0.000 0.629 235 A CB -0.692 18.315 19.000 0.012 0.000 0.826 235 A HN 0.228 nan 8.150 nan 0.000 0.447 236 I N -0.673 119.893 120.570 -0.006 0.000 2.127 236 I HA -0.279 3.887 4.170 -0.006 0.000 0.241 236 I C 2.356 178.437 176.117 -0.059 0.000 1.075 236 I CA 1.407 62.691 61.300 -0.027 0.000 1.334 236 I CB -0.371 37.620 38.000 -0.015 0.000 1.040 236 I HN 0.263 nan 8.210 nan 0.000 0.405 237 L N -0.501 120.699 121.223 -0.038 0.000 2.291 237 L HA -0.144 4.192 4.340 -0.006 0.000 0.214 237 L C 2.381 179.193 176.870 -0.097 0.000 1.120 237 L CA 1.106 55.902 54.840 -0.074 0.000 0.799 237 L CB -0.347 41.727 42.059 0.025 0.000 0.925 237 L HN 0.268 nan 8.230 nan 0.000 0.446 238 T N -1.385 113.135 114.554 -0.057 0.000 3.015 238 T HA 0.317 4.663 4.350 -0.006 0.000 0.250 238 T C 0.635 175.304 174.700 -0.051 0.000 1.057 238 T CA 0.706 62.780 62.100 -0.043 0.000 1.066 238 T CB 0.141 68.999 68.868 -0.018 0.000 0.959 238 T HN 0.531 nan 8.240 nan 0.000 0.488 239 G N 1.086 109.852 108.800 -0.056 0.000 2.699 239 G HA2 0.060 4.016 3.960 -0.006 0.000 0.686 239 G HA3 0.060 4.016 3.960 -0.006 0.000 0.686 239 G C -0.289 174.594 174.900 -0.029 0.000 1.301 239 G CA -0.156 44.916 45.100 -0.047 0.000 0.816 239 G HN 0.520 nan 8.290 nan 0.000 0.595 240 K N -2.006 118.380 120.400 -0.023 0.000 8.070 240 K HA -0.117 4.200 4.320 -0.006 0.000 0.188 240 K C 2.235 178.827 176.600 -0.013 0.000 1.602 240 K CA 1.595 57.873 56.287 -0.014 0.000 0.928 240 K CB -1.621 30.873 32.500 -0.010 0.000 0.360 240 K HN 1.925 nan 8.250 nan 0.000 0.417 241 T N -0.437 114.111 114.554 -0.009 0.000 5.018 241 T HA -0.197 4.150 4.350 -0.006 0.000 0.169 241 T C 1.468 176.168 174.700 -0.001 0.000 1.281 241 T CA 2.921 65.019 62.100 -0.002 0.000 1.255 241 T CB -0.886 67.984 68.868 0.002 0.000 0.839 241 T HN 0.657 nan 8.240 nan 0.000 0.289 242 T N -1.710 112.845 114.554 0.002 0.000 3.397 242 T HA 0.213 4.559 4.350 -0.006 0.000 0.233 242 T C 0.473 175.175 174.700 0.003 0.000 0.969 242 T CA 0.241 62.342 62.100 0.002 0.000 1.316 242 T CB -0.960 67.910 68.868 0.003 0.000 1.175 242 T HN 0.651 nan 8.240 nan 0.000 0.381 243 D N 3.603 124.007 120.400 0.006 0.000 3.306 243 D HA -0.137 4.500 4.640 -0.006 0.000 0.194 243 D C -0.327 175.976 176.300 0.006 0.000 1.231 243 D CA 0.630 54.635 54.000 0.009 0.000 0.840 243 D CB -0.345 40.461 40.800 0.010 0.000 0.851 243 D HN 0.735 nan 8.370 nan 0.000 0.406 244 K N 1.282 121.688 120.400 0.009 0.000 2.624 244 K HA 0.428 4.744 4.320 -0.006 0.000 0.200 244 K C -0.648 175.957 176.600 0.009 0.000 1.036 244 K CA -0.832 55.457 56.287 0.004 0.000 1.029 244 K CB 1.134 33.637 32.500 0.005 0.000 1.317 244 K HN 0.126 nan 8.250 nan 0.000 0.555 245 S N 2.186 117.885 115.700 -0.002 0.000 2.668 245 S HA -0.051 4.415 4.470 -0.006 0.000 0.857 245 S C -2.663 171.934 174.600 -0.004 0.000 0.772 245 S CA -0.919 57.271 58.200 -0.016 0.000 1.590 245 S CB -0.127 63.067 63.200 -0.010 0.000 1.146 245 S HN 0.740 nan 8.310 nan 0.000 0.259 246 P HA 0.379 nan 4.420 nan 0.000 0.271 246 P C 0.203 177.497 177.300 -0.011 0.000 1.216 246 P CA -0.451 62.594 63.100 -0.093 0.000 0.776 246 P CB 0.016 31.640 31.700 -0.127 0.000 0.881 247 F N 1.109 121.105 119.950 0.076 0.000 2.572 247 F HA 0.329 4.852 4.527 -0.007 0.000 0.370 247 F C -0.335 175.542 175.800 0.130 0.000 1.103 247 F CA -0.887 57.163 58.000 0.084 0.000 1.286 247 F CB -0.005 39.029 39.000 0.057 0.000 1.105 247 F HN -0.007 nan 8.300 nan 0.000 0.583 248 V N 5.859 126.000 119.914 0.379 0.000 2.483 248 V HA 0.381 4.497 4.120 -0.006 0.000 0.295 248 V C 0.188 176.464 176.094 0.303 0.000 1.035 248 V CA -0.883 61.632 62.300 0.360 0.000 0.896 248 V CB 1.613 33.663 31.823 0.379 0.000 0.986 248 V HN 0.750 nan 8.190 nan 0.000 0.447 249 I N 5.564 126.225 120.570 0.152 0.000 2.330 249 I HA 0.354 4.520 4.170 -0.006 0.000 0.289 249 I C -0.051 175.891 176.117 -0.292 0.000 1.001 249 I CA -0.194 60.990 61.300 -0.193 0.000 1.193 249 I CB 0.885 38.741 38.000 -0.240 0.000 1.345 249 I HN 0.905 nan 8.210 nan 0.000 0.461 250 Y N 3.320 123.401 120.300 -0.365 0.000 2.729 250 Y HA 0.398 4.944 4.550 -0.006 0.000 0.266 250 Y C -0.497 175.341 175.900 -0.104 0.000 1.064 250 Y CA -0.851 57.134 58.100 -0.192 0.000 1.251 250 Y CB 0.174 38.633 38.460 -0.003 0.000 1.379 250 Y HN 0.489 nan 8.280 nan 0.000 0.569 251 D N -1.004 119.009 120.400 -0.644 0.000 2.779 251 D HA 0.118 4.755 4.640 -0.006 0.000 0.331 251 D C 0.612 176.805 176.300 -0.179 0.000 1.331 251 D CA -0.522 53.394 54.000 -0.140 0.000 0.866 251 D CB 0.568 41.359 40.800 -0.015 0.000 1.409 251 D HN -0.004 nan 8.370 nan 0.000 0.486 252 M N 0.989 120.613 119.600 0.039 0.000 2.117 252 M HA -0.023 4.454 4.480 -0.006 0.000 0.262 252 M C 1.467 177.711 176.300 -0.093 0.000 1.065 252 M CA 2.286 57.599 55.300 0.021 0.000 1.114 252 M CB -1.044 31.588 32.600 0.054 0.000 1.361 252 M HN 0.528 nan 8.290 nan 0.000 0.408 253 N N -0.513 118.116 118.700 -0.118 0.000 2.106 253 N HA -0.147 4.590 4.740 -0.006 0.000 0.188 253 N C 1.547 176.937 175.510 -0.200 0.000 1.029 253 N CA 2.099 55.076 53.050 -0.121 0.000 0.848 253 N CB -0.302 38.135 38.487 -0.083 0.000 1.007 253 N HN 0.587 nan 8.380 nan 0.000 0.423 254 S N -0.251 115.230 115.700 -0.365 0.000 2.428 254 S HA -0.084 4.382 4.470 -0.006 0.000 0.230 254 S C 1.923 176.331 174.600 -0.321 0.000 1.014 254 S CA 0.630 58.586 58.200 -0.408 0.000 0.957 254 S CB -0.568 62.160 63.200 -0.786 0.000 0.784 254 S HN 0.334 nan 8.310 nan 0.000 0.499 255 L N 1.578 122.598 121.223 -0.337 0.000 2.046 255 L HA 0.096 4.433 4.340 -0.006 0.000 0.208 255 L C 2.409 179.195 176.870 -0.140 0.000 1.077 255 L CA 1.827 56.530 54.840 -0.228 0.000 0.747 255 L CB -0.751 41.215 42.059 -0.156 0.000 0.896 255 L HN 0.314 nan 8.230 nan 0.000 0.432 256 M N -1.909 117.617 119.600 -0.123 0.000 2.200 256 M HA -0.159 4.318 4.480 -0.006 0.000 0.265 256 M C 2.119 178.346 176.300 -0.121 0.000 1.066 256 M CA 1.154 56.398 55.300 -0.094 0.000 1.127 256 M CB -0.441 32.118 32.600 -0.069 0.000 1.379 256 M HN 0.262 nan 8.290 nan 0.000 0.420 257 M N 0.424 119.935 119.600 -0.149 0.000 2.108 257 M HA -0.083 4.394 4.480 -0.006 0.000 0.261 257 M C 2.393 178.522 176.300 -0.285 0.000 1.066 257 M CA 1.843 57.037 55.300 -0.176 0.000 1.107 257 M CB -1.918 30.587 32.600 -0.158 0.000 1.356 257 M HN 0.401 nan 8.290 nan 0.000 0.406 258 G N -0.289 108.311 108.800 -0.332 0.000 2.402 258 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.216 258 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.216 258 G C 1.513 176.210 174.900 -0.338 0.000 1.162 258 G CA 0.566 45.333 45.100 -0.556 0.000 0.777 258 G HN 0.505 nan 8.290 nan 0.000 0.539 259 E N 0.045 120.149 120.200 -0.159 0.000 2.160 259 E HA -0.137 4.210 4.350 -0.006 0.000 0.195 259 E C 1.979 178.531 176.600 -0.080 0.000 0.991 259 E CA 1.020 57.371 56.400 -0.081 0.000 0.810 259 E CB -0.079 29.591 29.700 -0.048 0.000 0.742 259 E HN 0.453 nan 8.360 nan 0.000 0.466 260 D N 0.272 120.608 120.400 -0.106 0.000 2.219 260 D HA -0.107 4.529 4.640 -0.006 0.000 0.205 260 D C 1.503 177.774 176.300 -0.048 0.000 0.970 260 D CA 0.916 54.874 54.000 -0.069 0.000 0.851 260 D CB 0.233 40.987 40.800 -0.076 0.000 0.943 260 D HN 0.005 nan 8.370 nan 0.000 0.488 261 K N -0.490 119.830 120.400 -0.134 0.000 2.228 261 K HA -0.008 4.308 4.320 -0.006 0.000 0.202 261 K C 1.611 178.307 176.600 0.160 0.000 1.051 261 K CA 0.959 57.216 56.287 -0.051 0.000 0.960 261 K CB 0.168 32.508 32.500 -0.267 0.000 0.743 261 K HN 0.375 nan 8.250 nan 0.000 0.458 262 I N -1.462 119.144 120.570 0.060 0.000 4.057 262 I HA 0.041 4.207 4.170 -0.006 0.000 0.334 262 I C 1.506 177.505 176.117 -0.195 0.000 1.308 262 I CA 0.026 61.315 61.300 -0.018 0.000 1.125 262 I CB 0.167 38.195 38.000 0.047 0.000 1.034 262 I HN -0.121 nan 8.210 nan 0.000 0.401 263 K N 2.015 122.389 120.400 -0.042 0.000 2.362 263 K HA -0.093 4.224 4.320 -0.006 0.000 0.200 263 K C 1.581 178.125 176.600 -0.094 0.000 1.046 263 K CA 1.463 57.716 56.287 -0.057 0.000 0.952 263 K CB -0.882 31.619 32.500 0.001 0.000 0.753 263 K HN 0.540 nan 8.250 nan 0.000 0.466 264 F N 0.717 120.638 119.950 -0.049 0.000 2.699 264 F HA 0.256 4.778 4.527 -0.007 0.000 0.298 264 F C 1.624 177.363 175.800 -0.103 0.000 1.154 264 F CA -0.030 57.935 58.000 -0.059 0.000 1.457 264 F CB -0.024 38.947 39.000 -0.049 0.000 1.106 264 F HN -0.171 nan 8.300 nan 0.000 0.585 265 K N -0.580 119.277 120.400 -0.906 0.000 2.167 265 K HA 0.004 4.320 4.320 -0.006 0.000 0.203 265 K C 0.176 176.285 176.600 -0.818 0.000 1.052 265 K CA 0.667 56.342 56.287 -1.021 0.000 0.956 265 K CB 0.019 31.876 32.500 -1.072 0.000 0.735 265 K HN 0.324 nan 8.250 nan 0.000 0.451 266 H N -0.074 118.839 119.070 -0.262 0.000 2.622 266 H HA 0.182 4.733 4.556 -0.008 0.000 0.363 266 H C -0.031 175.205 175.328 -0.153 0.000 1.151 266 H CA -1.071 54.835 56.048 -0.236 0.000 1.184 266 H CB 1.268 30.803 29.762 -0.378 0.000 1.643 266 H HN 0.048 nan 8.280 nan 0.000 0.531 267 I N -0.661 119.907 120.570 -0.003 0.000 3.045 267 I HA -0.054 4.113 4.170 -0.006 0.000 0.288 267 I C 1.046 177.152 176.117 -0.018 0.000 1.238 267 I CA -0.230 61.066 61.300 -0.007 0.000 1.396 267 I CB 0.359 38.359 38.000 0.001 0.000 1.355 267 I HN 0.416 nan 8.210 nan 0.000 0.601 268 T N 3.642 118.189 114.554 -0.011 0.000 2.653 268 T HA -0.104 4.242 4.350 -0.006 0.000 0.268 268 T C -0.555 174.130 174.700 -0.026 0.000 1.035 268 T CA 2.333 64.425 62.100 -0.014 0.000 1.154 268 T CB -1.448 67.416 68.868 -0.006 0.000 0.862 268 T HN 0.676 nan 8.240 nan 0.000 0.441 269 P HA 0.018 nan 4.420 nan 0.000 0.218 269 P C 1.266 178.530 177.300 -0.060 0.000 1.148 269 P CA 0.873 63.953 63.100 -0.033 0.000 0.822 269 P CB -0.292 31.394 31.700 -0.025 0.000 0.784 270 L N -0.873 120.291 121.223 -0.099 0.000 2.610 270 L HA -0.038 4.299 4.340 -0.006 0.000 0.232 270 L C 2.107 178.870 176.870 -0.177 0.000 1.149 270 L CA 0.739 55.465 54.840 -0.191 0.000 0.872 270 L CB -0.806 41.017 42.059 -0.392 0.000 0.992 270 L HN 0.083 nan 8.230 nan 0.000 0.447 271 Q N 0.210 119.953 119.800 -0.096 0.000 2.311 271 Q HA -0.119 4.217 4.340 -0.006 0.000 0.203 271 Q C 0.146 176.115 176.000 -0.050 0.000 0.954 271 Q CA 0.130 55.893 55.803 -0.067 0.000 0.885 271 Q CB 0.042 28.757 28.738 -0.038 0.000 0.963 271 Q HN 0.289 nan 8.270 nan 0.000 0.471 272 E N 0.665 120.839 120.200 -0.043 0.000 2.257 272 E HA -0.325 4.021 4.350 -0.006 0.000 0.224 272 E C 0.465 177.055 176.600 -0.017 0.000 1.286 272 E CA 0.402 56.788 56.400 -0.023 0.000 0.716 272 E CB -0.975 28.716 29.700 -0.015 0.000 1.159 272 E HN 0.370 nan 8.360 nan 0.000 0.367 273 Q N -0.880 118.910 119.800 -0.017 0.000 2.274 273 Q HA -0.347 3.989 4.340 -0.006 0.000 0.217 273 Q C 1.851 177.845 176.000 -0.009 0.000 1.008 273 Q CA 2.216 58.012 55.803 -0.013 0.000 0.925 273 Q CB -0.257 28.473 28.738 -0.012 0.000 0.957 273 Q HN 0.627 nan 8.270 nan 0.000 0.416 274 S N -1.187 114.509 115.700 -0.007 0.000 2.575 274 S HA 0.156 4.622 4.470 -0.006 0.000 0.215 274 S C 0.244 174.842 174.600 -0.004 0.000 0.966 274 S CA -0.148 58.049 58.200 -0.005 0.000 0.911 274 S CB 0.403 63.601 63.200 -0.003 0.000 0.780 274 S HN 0.087 nan 8.310 nan 0.000 0.514 275 K N 2.366 122.763 120.400 -0.005 0.000 2.098 275 K HA 0.306 4.622 4.320 -0.006 0.000 0.258 275 K C 0.152 176.742 176.600 -0.016 0.000 0.973 275 K CA -0.653 55.630 56.287 -0.007 0.000 0.898 275 K CB 1.001 33.500 32.500 -0.001 0.000 1.057 275 K HN 0.482 nan 8.250 nan 0.000 0.447 276 E N 1.274 121.460 120.200 -0.024 0.000 2.422 276 E HA -0.053 4.294 4.350 -0.006 0.000 0.260 276 E C 0.941 177.509 176.600 -0.053 0.000 1.108 276 E CA -0.345 56.035 56.400 -0.034 0.000 0.943 276 E CB 0.827 30.504 29.700 -0.038 0.000 0.961 276 E HN 0.386 nan 8.360 nan 0.000 0.443 277 V N 1.130 121.017 119.914 -0.045 0.000 2.407 277 V HA -0.221 3.895 4.120 -0.006 0.000 0.248 277 V C 2.156 178.188 176.094 -0.104 0.000 1.055 277 V CA 2.171 64.449 62.300 -0.036 0.000 1.049 277 V CB -1.038 30.800 31.823 0.025 0.000 0.662 277 V HN 0.814 nan 8.190 nan 0.000 0.455 278 A N 0.648 123.348 122.820 -0.201 0.000 1.948 278 A HA -0.105 4.211 4.320 -0.006 0.000 0.220 278 A C 2.232 179.484 177.584 -0.553 0.000 1.177 278 A CA 2.300 54.084 52.037 -0.421 0.000 0.636 278 A CB -0.604 18.068 19.000 -0.548 0.000 0.815 278 A HN 0.583 nan 8.150 nan 0.000 0.449 279 I N -0.740 119.610 120.570 -0.367 0.000 2.406 279 I HA -0.121 4.045 4.170 -0.006 0.000 0.249 279 I C 2.480 178.587 176.117 -0.016 0.000 1.122 279 I CA 0.946 62.129 61.300 -0.195 0.000 1.431 279 I CB -1.089 36.854 38.000 -0.094 0.000 1.087 279 I HN 0.383 nan 8.210 nan 0.000 0.424 280 R N 0.770 121.251 120.500 -0.032 0.000 2.096 280 R HA -0.107 4.229 4.340 -0.006 0.000 0.235 280 R C 2.284 178.592 176.300 0.014 0.000 1.127 280 R CA 1.223 57.324 56.100 0.001 0.000 0.968 280 R CB -0.342 29.956 30.300 -0.004 0.000 0.861 280 R HN 0.305 nan 8.270 nan 0.000 0.440 281 I N 0.167 120.743 120.570 0.010 0.000 2.252 281 I HA -0.267 3.899 4.170 -0.006 0.000 0.245 281 I C 2.254 178.402 176.117 0.052 0.000 1.102 281 I CA 1.166 62.489 61.300 0.040 0.000 1.385 281 I CB -0.225 37.809 38.000 0.058 0.000 1.064 281 I HN 0.039 nan 8.210 nan 0.000 0.414 282 F N 1.444 121.354 119.950 -0.067 0.000 2.134 282 F HA -0.246 4.279 4.527 -0.004 0.000 0.299 282 F C 2.588 178.415 175.800 0.044 0.000 1.097 282 F CA 1.540 59.550 58.000 0.016 0.000 1.264 282 F CB -0.260 38.756 39.000 0.027 0.000 1.001 282 F HN 0.017 nan 8.300 nan 0.000 0.479 283 Q N 0.610 120.425 119.800 0.026 0.000 2.084 283 Q HA -0.110 4.227 4.340 -0.006 0.000 0.202 283 Q C 2.581 178.523 176.000 -0.096 0.000 0.978 283 Q CA 1.526 57.304 55.803 -0.042 0.000 0.844 283 Q CB -1.503 27.273 28.738 0.064 0.000 0.898 283 Q HN 0.579 nan 8.270 nan 0.000 0.426 284 G N 0.342 109.099 108.800 -0.071 0.000 2.418 284 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.217 284 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.217 284 G C 1.712 176.571 174.900 -0.067 0.000 1.158 284 G CA 1.099 46.163 45.100 -0.061 0.000 0.771 284 G HN 0.403 nan 8.290 nan 0.000 0.545 285 C N 0.777 120.001 119.300 -0.127 0.000 2.429 285 C HA -0.053 4.403 4.460 -0.006 0.000 0.277 285 C C 3.016 177.873 174.990 -0.222 0.000 1.262 285 C CA 1.251 60.173 59.018 -0.160 0.000 1.733 285 C CB -0.926 26.709 27.740 -0.176 0.000 2.010 285 C HN 0.783 nan 8.230 nan 0.000 0.483 286 Q N -0.288 119.305 119.800 -0.344 0.000 2.167 286 Q HA -0.178 4.158 4.340 -0.006 0.000 0.202 286 Q C 1.977 177.859 176.000 -0.196 0.000 0.970 286 Q CA 1.734 57.352 55.803 -0.310 0.000 0.855 286 Q CB -0.703 27.790 28.738 -0.409 0.000 0.911 286 Q HN 0.609 nan 8.270 nan 0.000 0.438 287 F N 1.140 120.954 119.950 -0.226 0.000 2.206 287 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 287 F C 2.409 178.090 175.800 -0.197 0.000 1.090 287 F CA 1.212 59.089 58.000 -0.206 0.000 1.323 287 F CB 0.104 38.958 39.000 -0.243 0.000 1.028 287 F HN 0.054 nan 8.300 nan 0.000 0.492 288 R N 0.260 120.766 120.500 0.009 0.000 2.115 288 R HA -0.092 4.245 4.340 -0.006 0.000 0.230 288 R C 2.071 178.267 176.300 -0.172 0.000 1.111 288 R CA 1.854 57.936 56.100 -0.030 0.000 0.976 288 R CB -0.913 29.381 30.300 -0.011 0.000 0.870 288 R HN 0.154 nan 8.270 nan 0.000 0.445 289 S N -0.626 114.933 115.700 -0.236 0.000 2.399 289 S HA -0.068 4.398 4.470 -0.006 0.000 0.231 289 S C 1.785 176.175 174.600 -0.351 0.000 1.022 289 S CA 1.196 59.222 58.200 -0.290 0.000 0.983 289 S CB -0.128 62.891 63.200 -0.302 0.000 0.803 289 S HN 0.153 nan 8.310 nan 0.000 0.480 290 V N 1.885 121.516 119.914 -0.472 0.000 2.358 290 V HA -0.153 3.964 4.120 -0.006 0.000 0.246 290 V C 2.226 178.029 176.094 -0.486 0.000 1.047 290 V CA 1.569 63.499 62.300 -0.615 0.000 1.035 290 V CB -0.582 30.567 31.823 -1.124 0.000 0.658 290 V HN 0.506 nan 8.190 nan 0.000 0.452 291 E N 0.440 120.388 120.200 -0.420 0.000 2.110 291 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 291 E C 2.337 178.845 176.600 -0.153 0.000 0.988 291 E CA 1.206 57.472 56.400 -0.224 0.000 0.804 291 E CB -0.354 29.295 29.700 -0.085 0.000 0.745 291 E HN 0.599 nan 8.360 nan 0.000 0.458 292 A N 1.221 123.947 122.820 -0.156 0.000 1.892 292 A HA -0.198 4.118 4.320 -0.006 0.000 0.218 292 A C 2.557 180.081 177.584 -0.100 0.000 1.188 292 A CA 1.538 53.512 52.037 -0.104 0.000 0.631 292 A CB -0.920 17.994 19.000 -0.144 0.000 0.822 292 A HN 0.134 nan 8.150 nan 0.000 0.447 293 V N 0.050 119.856 119.914 -0.180 0.000 2.324 293 V HA -0.370 3.747 4.120 -0.006 0.000 0.250 293 V C 2.639 178.663 176.094 -0.117 0.000 1.060 293 V CA 2.411 64.615 62.300 -0.160 0.000 1.042 293 V CB -1.026 30.666 31.823 -0.218 0.000 0.650 293 V HN 0.676 nan 8.190 nan 0.000 0.450 294 Q N -0.506 119.212 119.800 -0.136 0.000 2.170 294 Q HA -0.236 4.100 4.340 -0.006 0.000 0.203 294 Q C 2.254 178.195 176.000 -0.099 0.000 0.976 294 Q CA 1.724 57.462 55.803 -0.108 0.000 0.858 294 Q CB -0.153 28.517 28.738 -0.114 0.000 0.907 294 Q HN 0.708 nan 8.270 nan 0.000 0.433 295 E N 0.462 120.604 120.200 -0.096 0.000 2.107 295 E HA -0.104 4.242 4.350 -0.006 0.000 0.191 295 E C 1.868 178.365 176.600 -0.172 0.000 0.982 295 E CA 0.673 56.966 56.400 -0.179 0.000 0.809 295 E CB 0.071 29.700 29.700 -0.119 0.000 0.756 295 E HN 0.319 nan 8.360 nan 0.000 0.459 296 I N 0.827 121.425 120.570 0.047 0.000 2.315 296 I HA -0.235 3.931 4.170 -0.006 0.000 0.248 296 I C 2.245 178.379 176.117 0.028 0.000 1.117 296 I CA 0.987 62.382 61.300 0.159 0.000 1.404 296 I CB -0.280 37.801 38.000 0.135 0.000 1.071 296 I HN 0.099 nan 8.210 nan 0.000 0.419 297 T N -0.107 114.422 114.554 -0.041 0.000 2.708 297 T HA -0.235 4.111 4.350 -0.006 0.000 0.266 297 T C 1.812 176.457 174.700 -0.092 0.000 1.037 297 T CA 1.744 63.803 62.100 -0.068 0.000 1.146 297 T CB -0.192 68.650 68.868 -0.044 0.000 0.865 297 T HN 0.329 nan 8.240 nan 0.000 0.435 298 E N 0.010 120.154 120.200 -0.092 0.000 2.072 298 E HA -0.123 4.223 4.350 -0.006 0.000 0.191 298 E C 1.882 178.420 176.600 -0.104 0.000 0.985 298 E CA 0.816 57.156 56.400 -0.100 0.000 0.801 298 E CB -0.380 29.244 29.700 -0.127 0.000 0.750 298 E HN 0.547 nan 8.360 nan 0.000 0.452 299 Y N 0.696 120.832 120.300 -0.273 0.000 2.081 299 Y HA -0.267 4.275 4.550 -0.013 0.000 0.280 299 Y C 2.113 177.906 175.900 -0.178 0.000 1.163 299 Y CA 1.997 59.964 58.100 -0.222 0.000 1.135 299 Y CB -0.963 37.393 38.460 -0.174 0.000 0.970 299 Y HN 0.143 nan 8.280 nan 0.000 0.498 300 A N 0.362 122.960 122.820 -0.370 0.000 1.908 300 A HA -0.250 4.066 4.320 -0.006 0.000 0.218 300 A C 2.220 179.370 177.584 -0.724 0.000 1.181 300 A CA 2.109 53.693 52.037 -0.756 0.000 0.627 300 A CB -0.694 17.731 19.000 -0.959 0.000 0.818 300 A HN 0.544 nan 8.150 nan 0.000 0.445 301 K N 0.347 120.542 120.400 -0.343 0.000 2.286 301 K HA -0.133 4.183 4.320 -0.006 0.000 0.203 301 K C 1.947 178.531 176.600 -0.026 0.000 1.045 301 K CA 1.491 57.754 56.287 -0.039 0.000 0.935 301 K CB -0.209 32.302 32.500 0.019 0.000 0.737 301 K HN 0.695 nan 8.250 nan 0.000 0.460 302 S N 0.199 115.820 115.700 -0.130 0.000 2.575 302 S HA 0.110 4.576 4.470 -0.006 0.000 0.215 302 S C 0.706 175.337 174.600 0.052 0.000 0.966 302 S CA -0.370 57.825 58.200 -0.009 0.000 0.911 302 S CB -0.163 62.997 63.200 -0.066 0.000 0.780 302 S HN 0.086 nan 8.310 nan 0.000 0.514 303 I N 3.538 124.038 120.570 -0.116 0.000 2.421 303 I HA 0.247 4.414 4.170 -0.006 0.000 0.291 303 I C -2.418 173.723 176.117 0.041 0.000 1.089 303 I CA -2.348 58.914 61.300 -0.063 0.000 1.354 303 I CB 0.481 38.382 38.000 -0.166 0.000 1.413 303 I HN -0.008 nan 8.210 nan 0.000 0.513 304 P HA -0.042 nan 4.420 nan 0.000 0.261 304 P C 0.913 178.233 177.300 0.034 0.000 1.173 304 P CA 0.907 63.992 63.100 -0.025 0.000 0.760 304 P CB 0.543 32.189 31.700 -0.090 0.000 0.783 305 G N 2.747 111.572 108.800 0.042 0.000 2.268 305 G HA2 -0.390 3.567 3.960 -0.006 0.000 0.240 305 G HA3 -0.390 3.567 3.960 -0.006 0.000 0.240 305 G C 0.924 175.863 174.900 0.066 0.000 1.010 305 G CA 0.243 45.367 45.100 0.041 0.000 0.618 305 G HN 0.502 nan 8.290 nan 0.000 0.516 306 F N 2.329 122.264 119.950 -0.026 0.000 2.091 306 F HA -0.103 4.413 4.527 -0.018 0.000 0.299 306 F C 2.726 178.515 175.800 -0.019 0.000 1.103 306 F CA 3.423 61.409 58.000 -0.024 0.000 1.228 306 F CB -0.221 38.757 39.000 -0.036 0.000 0.984 306 F HN 0.531 nan 8.300 nan 0.000 0.477 307 V N -1.585 118.388 119.914 0.098 0.000 3.217 307 V HA -0.102 4.015 4.120 -0.006 0.000 0.264 307 V C 1.415 177.466 176.094 -0.071 0.000 1.135 307 V CA 1.717 64.022 62.300 0.008 0.000 1.142 307 V CB -0.989 30.891 31.823 0.095 0.000 0.754 307 V HN 0.384 nan 8.190 nan 0.000 0.484 308 N N 0.831 119.492 118.700 -0.065 0.000 2.398 308 N HA 0.238 4.974 4.740 -0.006 0.000 0.188 308 N C 0.610 176.058 175.510 -0.104 0.000 1.122 308 N CA 0.187 53.197 53.050 -0.067 0.000 0.866 308 N CB 0.095 38.559 38.487 -0.037 0.000 0.970 308 N HN 0.484 nan 8.380 nan 0.000 0.462 309 L N 0.922 122.035 121.223 -0.182 0.000 2.476 309 L HA 0.046 4.383 4.340 -0.006 0.000 0.264 309 L C 0.755 177.522 176.870 -0.170 0.000 1.224 309 L CA -0.472 54.249 54.840 -0.197 0.000 0.821 309 L CB 0.177 42.047 42.059 -0.315 0.000 1.101 309 L HN -0.020 nan 8.230 nan 0.000 0.488 310 D N 0.481 120.805 120.400 -0.127 0.000 2.531 310 D HA -0.079 4.557 4.640 -0.006 0.000 0.239 310 D C 0.827 177.051 176.300 -0.126 0.000 1.144 310 D CA -0.121 53.820 54.000 -0.099 0.000 0.869 310 D CB 0.780 41.538 40.800 -0.070 0.000 1.160 310 D HN 0.355 nan 8.370 nan 0.000 0.484 311 L N 4.420 125.585 121.223 -0.097 0.000 2.079 311 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 311 L C 1.465 178.295 176.870 -0.066 0.000 1.081 311 L CA 1.873 56.660 54.840 -0.089 0.000 0.752 311 L CB -0.848 41.180 42.059 -0.051 0.000 0.896 311 L HN 0.598 nan 8.230 nan 0.000 0.433 312 N N -0.905 117.768 118.700 -0.046 0.000 2.188 312 N HA -0.174 4.562 4.740 -0.006 0.000 0.184 312 N C 1.141 176.639 175.510 -0.019 0.000 1.018 312 N CA 1.103 54.140 53.050 -0.022 0.000 0.858 312 N CB 0.030 38.510 38.487 -0.012 0.000 0.989 312 N HN 0.415 nan 8.380 nan 0.000 0.426 313 D N 0.956 121.326 120.400 -0.049 0.000 2.123 313 D HA -0.103 4.534 4.640 -0.006 0.000 0.200 313 D C 1.935 178.188 176.300 -0.077 0.000 0.976 313 D CA 0.887 54.857 54.000 -0.051 0.000 0.831 313 D CB -0.203 40.549 40.800 -0.081 0.000 0.974 313 D HN 0.265 nan 8.370 nan 0.000 0.469 314 Q N 0.156 119.841 119.800 -0.192 0.000 2.112 314 Q HA -0.136 4.201 4.340 -0.006 0.000 0.206 314 Q C 2.288 178.327 176.000 0.064 0.000 0.987 314 Q CA 1.102 56.759 55.803 -0.243 0.000 0.858 314 Q CB -0.098 28.414 28.738 -0.378 0.000 0.905 314 Q HN 0.180 nan 8.270 nan 0.000 0.420 315 V N 0.308 120.242 119.914 0.033 0.000 2.343 315 V HA -0.247 3.870 4.120 -0.006 0.000 0.247 315 V C 2.172 178.311 176.094 0.076 0.000 1.051 315 V CA 2.135 64.469 62.300 0.057 0.000 1.036 315 V CB -0.733 31.104 31.823 0.024 0.000 0.654 315 V HN 0.425 nan 8.190 nan 0.000 0.451 316 T N 0.247 114.856 114.554 0.091 0.000 2.821 316 T HA -0.065 4.282 4.350 -0.006 0.000 0.267 316 T C 1.873 176.710 174.700 0.229 0.000 1.046 316 T CA 1.284 63.486 62.100 0.170 0.000 1.139 316 T CB -0.224 68.742 68.868 0.163 0.000 0.871 316 T HN 0.283 nan 8.240 nan 0.000 0.454 317 L N 0.292 121.628 121.223 0.187 0.000 2.046 317 L HA -0.046 4.290 4.340 -0.006 0.000 0.208 317 L C 2.427 179.415 176.870 0.196 0.000 1.077 317 L CA 1.178 56.149 54.840 0.218 0.000 0.747 317 L CB -0.558 41.676 42.059 0.293 0.000 0.896 317 L HN 0.263 nan 8.230 nan 0.000 0.432 318 L N -0.320 121.011 121.223 0.179 0.000 2.027 318 L HA -0.231 4.106 4.340 -0.006 0.000 0.206 318 L C 2.688 179.569 176.870 0.019 0.000 1.074 318 L CA 1.239 56.132 54.840 0.088 0.000 0.745 318 L CB -0.556 41.551 42.059 0.080 0.000 0.898 318 L HN 0.217 nan 8.230 nan 0.000 0.433 319 K N -0.178 120.210 120.400 -0.020 0.000 2.052 319 K HA -0.275 4.041 4.320 -0.006 0.000 0.215 319 K C 2.039 178.510 176.600 -0.215 0.000 1.053 319 K CA 2.245 58.425 56.287 -0.179 0.000 0.934 319 K CB -0.286 32.033 32.500 -0.302 0.000 0.717 319 K HN 0.194 nan 8.250 nan 0.000 0.450 320 Y N -1.076 119.234 120.300 0.016 0.000 2.523 320 Y HA 0.111 4.657 4.550 -0.007 0.000 0.279 320 Y C 2.097 178.015 175.900 0.030 0.000 1.139 320 Y CA 0.772 58.882 58.100 0.017 0.000 1.296 320 Y CB 0.445 38.913 38.460 0.013 0.000 1.045 320 Y HN 0.240 nan 8.280 nan 0.000 0.538 321 G N -1.389 107.492 108.800 0.135 0.000 2.576 321 G HA2 -0.065 3.891 3.960 -0.006 0.000 0.210 321 G HA3 -0.065 3.891 3.960 -0.006 0.000 0.210 321 G C 1.620 176.547 174.900 0.046 0.000 1.143 321 G CA 0.507 45.659 45.100 0.087 0.000 0.819 321 G HN 0.162 nan 8.290 nan 0.000 0.534 322 V N 1.018 120.938 119.914 0.009 0.000 2.392 322 V HA -0.226 3.891 4.120 -0.006 0.000 0.249 322 V C 2.465 178.494 176.094 -0.108 0.000 1.059 322 V CA 2.227 64.482 62.300 -0.075 0.000 1.051 322 V CB -0.732 30.997 31.823 -0.157 0.000 0.658 322 V HN 0.435 nan 8.190 nan 0.000 0.455 323 H N 0.040 119.073 119.070 -0.063 0.000 2.387 323 H HA -0.118 4.436 4.556 -0.004 0.000 0.299 323 H C 2.362 177.731 175.328 0.068 0.000 1.090 323 H CA 1.750 57.786 56.048 -0.020 0.000 1.332 323 H CB -0.026 29.759 29.762 0.039 0.000 1.386 323 H HN 0.523 nan 8.280 nan 0.000 0.516 324 E N -0.120 120.167 120.200 0.145 0.000 2.106 324 E HA -0.114 4.232 4.350 -0.006 0.000 0.192 324 E C 1.646 178.268 176.600 0.037 0.000 0.984 324 E CA 0.692 57.133 56.400 0.069 0.000 0.806 324 E CB 0.146 29.848 29.700 0.003 0.000 0.750 324 E HN 0.364 nan 8.360 nan 0.000 0.458 325 I N 0.795 121.366 120.570 0.002 0.000 2.315 325 I HA -0.194 3.972 4.170 -0.006 0.000 0.248 325 I C 2.219 178.292 176.117 -0.074 0.000 1.117 325 I CA 1.217 62.500 61.300 -0.029 0.000 1.404 325 I CB -0.698 37.285 38.000 -0.029 0.000 1.071 325 I HN 0.165 nan 8.210 nan 0.000 0.419 326 I N -0.572 119.932 120.570 -0.111 0.000 2.353 326 I HA -0.310 3.856 4.170 -0.006 0.000 0.248 326 I C 2.503 178.480 176.117 -0.235 0.000 1.119 326 I CA 1.199 62.370 61.300 -0.215 0.000 1.417 326 I CB -0.378 37.427 38.000 -0.326 0.000 1.078 326 I HN 0.072 nan 8.210 nan 0.000 0.421 327 Y N 1.076 121.261 120.300 -0.191 0.000 2.207 327 Y HA -0.307 4.240 4.550 -0.006 0.000 0.287 327 Y C 3.059 178.857 175.900 -0.169 0.000 1.156 327 Y CA 2.116 60.077 58.100 -0.232 0.000 1.182 327 Y CB -0.887 37.340 38.460 -0.389 0.000 0.979 327 Y HN 0.320 nan 8.280 nan 0.000 0.521 328 T N -2.506 112.040 114.554 -0.013 0.000 2.777 328 T HA -0.226 4.120 4.350 -0.006 0.000 0.266 328 T C 1.867 176.549 174.700 -0.030 0.000 1.040 328 T CA 1.539 63.595 62.100 -0.073 0.000 1.141 328 T CB -0.474 68.437 68.868 0.072 0.000 0.868 328 T HN 0.286 nan 8.240 nan 0.000 0.444 329 M N 0.288 119.841 119.600 -0.078 0.000 2.117 329 M HA 0.062 4.538 4.480 -0.006 0.000 0.262 329 M C 2.368 178.619 176.300 -0.080 0.000 1.065 329 M CA 1.334 56.565 55.300 -0.115 0.000 1.114 329 M CB -0.637 31.833 32.600 -0.217 0.000 1.361 329 M HN 0.242 nan 8.290 nan 0.000 0.408 330 L N 0.816 121.976 121.223 -0.106 0.000 2.081 330 L HA -0.169 4.168 4.340 -0.006 0.000 0.212 330 L C 2.562 179.413 176.870 -0.031 0.000 1.080 330 L CA 2.111 56.888 54.840 -0.105 0.000 0.754 330 L CB -0.787 41.163 42.059 -0.182 0.000 0.893 330 L HN 0.237 nan 8.230 nan 0.000 0.433 331 A N -1.890 120.954 122.820 0.040 0.000 1.930 331 A HA -0.167 4.150 4.320 -0.006 0.000 0.217 331 A C 2.349 180.002 177.584 0.115 0.000 1.175 331 A CA 1.768 53.871 52.037 0.110 0.000 0.627 331 A CB -0.810 18.301 19.000 0.186 0.000 0.815 331 A HN 0.502 nan 8.150 nan 0.000 0.443 332 S N -0.187 115.576 115.700 0.105 0.000 2.442 332 S HA -0.030 4.437 4.470 -0.006 0.000 0.236 332 S C 1.462 176.106 174.600 0.072 0.000 1.007 332 S CA 1.180 59.437 58.200 0.096 0.000 0.965 332 S CB -0.305 62.944 63.200 0.082 0.000 0.773 332 S HN 0.529 nan 8.310 nan 0.000 0.504 333 L N -0.036 121.216 121.223 0.048 0.000 2.567 333 L HA 0.277 4.614 4.340 -0.006 0.000 0.225 333 L C 0.419 177.347 176.870 0.097 0.000 1.119 333 L CA 0.242 55.114 54.840 0.054 0.000 0.871 333 L CB -0.150 41.913 42.059 0.007 0.000 1.036 333 L HN 0.242 nan 8.230 nan 0.000 0.459 334 M N 0.535 120.192 119.600 0.096 0.000 2.404 334 M HA 0.291 4.768 4.480 -0.006 0.000 0.338 334 M C -0.528 175.903 176.300 0.218 0.000 1.150 334 M CA -0.563 54.830 55.300 0.155 0.000 1.016 334 M CB 1.851 34.472 32.600 0.035 0.000 1.672 334 M HN 0.037 nan 8.290 nan 0.000 0.448 335 N N 1.093 119.980 118.700 0.312 0.000 3.100 335 N HA 0.375 5.112 4.740 -0.006 0.000 0.344 335 N C -0.136 175.566 175.510 0.320 0.000 1.413 335 N CA -0.855 52.356 53.050 0.268 0.000 0.752 335 N CB 0.598 39.213 38.487 0.213 0.000 1.519 335 N HN 0.430 nan 8.380 nan 0.000 0.620 336 K N -1.399 119.127 120.400 0.210 0.000 2.362 336 K HA 0.002 4.319 4.320 -0.006 0.000 0.200 336 K C -0.236 176.385 176.600 0.035 0.000 1.046 336 K CA 1.130 57.503 56.287 0.144 0.000 0.952 336 K CB 0.030 32.581 32.500 0.085 0.000 0.753 336 K HN 0.437 nan 8.250 nan 0.000 0.466 337 D N -1.270 119.201 120.400 0.119 0.000 2.449 337 D HA 0.159 4.795 4.640 -0.006 0.000 0.210 337 D C 0.540 176.886 176.300 0.076 0.000 1.094 337 D CA 0.419 54.480 54.000 0.101 0.000 0.846 337 D CB 1.391 42.333 40.800 0.237 0.000 1.003 337 D HN 0.275 nan 8.370 nan 0.000 0.504 338 G N -0.544 108.332 108.800 0.126 0.000 2.333 338 G HA2 0.330 4.287 3.960 -0.006 0.000 0.288 338 G HA3 0.330 4.287 3.960 -0.006 0.000 0.288 338 G C -2.080 172.812 174.900 -0.013 0.000 1.286 338 G CA -0.241 44.746 45.100 -0.188 0.000 0.865 338 G HN 0.079 nan 8.290 nan 0.000 0.506 339 V N 0.415 120.085 119.914 -0.406 0.000 2.686 339 V HA 0.677 4.794 4.120 -0.006 0.000 0.306 339 V C -0.324 175.713 176.094 -0.094 0.000 1.065 339 V CA -0.861 61.391 62.300 -0.080 0.000 0.894 339 V CB 1.473 33.276 31.823 -0.034 0.000 1.004 339 V HN 0.821 nan 8.190 nan 0.000 0.424 340 L N 7.201 128.492 121.223 0.113 0.000 2.416 340 L HA 0.471 4.807 4.340 -0.006 0.000 0.272 340 L C 0.166 177.047 176.870 0.018 0.000 1.161 340 L CA 0.175 55.091 54.840 0.126 0.000 0.845 340 L CB 0.898 43.030 42.059 0.121 0.000 1.119 340 L HN 0.705 nan 8.230 nan 0.000 0.464 341 I N -0.563 119.995 120.570 -0.019 0.000 3.239 341 I HA 0.440 4.607 4.170 -0.006 0.000 0.314 341 I C 0.487 176.583 176.117 -0.035 0.000 1.126 341 I CA -0.859 60.427 61.300 -0.024 0.000 0.973 341 I CB 1.985 39.981 38.000 -0.007 0.000 1.252 341 I HN 0.585 nan 8.210 nan 0.000 0.463 342 S N 2.582 118.290 115.700 0.012 0.000 3.631 342 S HA -0.187 4.280 4.470 -0.006 0.000 0.366 342 S C 0.376 174.985 174.600 0.015 0.000 0.993 342 S CA 1.356 59.576 58.200 0.034 0.000 1.167 342 S CB -1.506 61.751 63.200 0.096 0.000 0.909 342 S HN 1.033 nan 8.310 nan 0.000 0.478 343 E N -2.132 118.072 120.200 0.007 0.000 2.389 343 E HA -0.262 4.084 4.350 -0.006 0.000 0.243 343 E C 1.001 177.602 176.600 0.001 0.000 1.154 343 E CA 1.227 57.632 56.400 0.007 0.000 0.723 343 E CB -2.354 27.356 29.700 0.017 0.000 1.261 343 E HN 1.915 nan 8.360 nan 0.000 0.390 344 G N -0.158 108.635 108.800 -0.013 0.000 2.176 344 G HA2 -0.421 3.535 3.960 -0.006 0.000 0.253 344 G HA3 -0.421 3.535 3.960 -0.006 0.000 0.253 344 G C 0.843 175.706 174.900 -0.062 0.000 0.979 344 G CA 0.656 45.746 45.100 -0.018 0.000 0.641 344 G HN 0.410 nan 8.290 nan 0.000 0.530 345 Q N -0.152 119.591 119.800 -0.095 0.000 2.331 345 Q HA 0.323 4.659 4.340 -0.006 0.000 0.203 345 Q C 1.551 177.211 176.000 -0.567 0.000 0.944 345 Q CA 0.859 56.571 55.803 -0.151 0.000 0.892 345 Q CB 0.383 29.131 28.738 0.016 0.000 0.983 345 Q HN 0.654 nan 8.270 nan 0.000 0.482 346 G N -0.340 108.014 108.800 -0.743 0.000 2.818 346 G HA2 0.548 4.504 3.960 -0.006 0.000 0.286 346 G HA3 0.548 4.504 3.960 -0.006 0.000 0.286 346 G C -1.941 172.787 174.900 -0.286 0.000 1.364 346 G CA -0.497 43.907 45.100 -1.160 0.000 0.938 346 G HN 0.086 nan 8.290 nan 0.000 0.490 347 F N 0.347 120.120 119.950 -0.296 0.000 2.607 347 F HA 0.637 5.160 4.527 -0.007 0.000 0.322 347 F C -0.637 175.169 175.800 0.009 0.000 1.176 347 F CA -0.995 56.957 58.000 -0.080 0.000 0.977 347 F CB 2.098 41.072 39.000 -0.044 0.000 1.242 347 F HN 0.443 nan 8.300 nan 0.000 0.465 348 M N 6.297 125.687 119.600 -0.350 0.000 2.205 348 M HA 0.364 4.840 4.480 -0.006 0.000 0.344 348 M C -0.263 175.833 176.300 -0.340 0.000 1.085 348 M CA -0.511 54.670 55.300 -0.199 0.000 1.001 348 M CB 1.453 34.045 32.600 -0.013 0.000 1.626 348 M HN 0.808 nan 8.290 nan 0.000 0.442 349 T N 1.060 115.544 114.554 -0.117 0.000 2.898 349 T HA 0.223 4.569 4.350 -0.006 0.000 0.301 349 T C 0.913 175.604 174.700 -0.014 0.000 1.049 349 T CA -0.489 61.565 62.100 -0.077 0.000 1.095 349 T CB 1.232 70.175 68.868 0.126 0.000 0.976 349 T HN 0.925 nan 8.240 nan 0.000 0.539 350 R N 0.611 121.013 120.500 -0.164 0.000 2.081 350 R HA -0.105 4.232 4.340 -0.006 0.000 0.235 350 R C 2.044 178.271 176.300 -0.122 0.000 1.131 350 R CA 1.333 57.211 56.100 -0.371 0.000 0.960 350 R CB -0.189 29.601 30.300 -0.849 0.000 0.856 350 R HN 0.731 nan 8.270 nan 0.000 0.436 351 E N 0.137 120.311 120.200 -0.042 0.000 2.153 351 E HA -0.217 4.129 4.350 -0.006 0.000 0.194 351 E C 1.644 178.304 176.600 0.100 0.000 0.988 351 E CA 0.974 57.390 56.400 0.026 0.000 0.811 351 E CB -0.400 29.329 29.700 0.047 0.000 0.746 351 E HN 0.358 nan 8.360 nan 0.000 0.466 352 F N 1.248 121.214 119.950 0.028 0.000 2.102 352 F HA -0.121 4.402 4.527 -0.007 0.000 0.298 352 F C 2.111 177.938 175.800 0.045 0.000 1.105 352 F CA 1.128 59.157 58.000 0.049 0.000 1.239 352 F CB -0.287 38.751 39.000 0.063 0.000 0.991 352 F HN -0.089 nan 8.300 nan 0.000 0.474 353 L N 0.298 121.541 121.223 0.033 0.000 2.141 353 L HA -0.168 4.169 4.340 -0.006 0.000 0.209 353 L C 2.447 179.293 176.870 -0.040 0.000 1.094 353 L CA 1.454 56.275 54.840 -0.031 0.000 0.763 353 L CB -0.648 41.525 42.059 0.190 0.000 0.908 353 L HN 0.115 nan 8.230 nan 0.000 0.437 354 K N 0.070 120.462 120.400 -0.013 0.000 2.288 354 K HA -0.120 4.196 4.320 -0.006 0.000 0.201 354 K C 2.033 178.601 176.600 -0.054 0.000 1.048 354 K CA 1.279 57.560 56.287 -0.010 0.000 0.956 354 K CB 0.091 32.586 32.500 -0.010 0.000 0.746 354 K HN 0.318 nan 8.250 nan 0.000 0.461 355 S N 0.118 115.754 115.700 -0.106 0.000 2.593 355 S HA 0.130 4.596 4.470 -0.006 0.000 0.217 355 S C 0.644 175.141 174.600 -0.172 0.000 0.966 355 S CA -0.526 57.602 58.200 -0.121 0.000 0.914 355 S CB -0.321 62.823 63.200 -0.093 0.000 0.776 355 S HN 0.138 nan 8.310 nan 0.000 0.523 356 L N 2.769 123.866 121.223 -0.210 0.000 2.467 356 L HA 0.234 4.571 4.340 -0.006 0.000 0.270 356 L C 0.791 177.622 176.870 -0.065 0.000 1.205 356 L CA -0.721 54.017 54.840 -0.170 0.000 0.828 356 L CB 0.296 42.261 42.059 -0.157 0.000 1.101 356 L HN 0.371 nan 8.230 nan 0.000 0.479 357 R N 2.647 123.130 120.500 -0.028 0.000 2.523 357 R HA 0.008 4.345 4.340 -0.006 0.000 0.281 357 R C 0.181 176.482 176.300 0.002 0.000 0.969 357 R CA -0.083 56.019 56.100 0.002 0.000 1.093 357 R CB -0.054 30.262 30.300 0.027 0.000 0.917 357 R HN 0.651 nan 8.270 nan 0.000 0.408 358 K N 0.291 120.648 120.400 -0.072 0.000 11.019 358 K HA -0.267 4.049 4.320 -0.006 0.000 0.526 358 K C -1.264 175.192 176.600 -0.239 0.000 0.390 358 K CA 1.500 57.720 56.287 -0.111 0.000 1.933 358 K CB -2.600 29.865 32.500 -0.057 0.000 0.774 358 K HN 0.587 nan 8.250 nan 0.000 1.230 359 P HA 0.021 nan 4.420 nan 0.000 0.213 359 P C 1.377 178.065 177.300 -1.020 0.000 1.176 359 P CA 1.279 63.961 63.100 -0.698 0.000 0.894 359 P CB -0.157 31.108 31.700 -0.725 0.000 0.771 360 F N 0.580 120.266 119.950 -0.441 0.000 2.161 360 F HA -0.035 4.488 4.527 -0.007 0.000 0.300 360 F C 2.559 178.208 175.800 -0.251 0.000 1.089 360 F CA 1.723 59.557 58.000 -0.276 0.000 1.282 360 F CB -1.667 37.284 39.000 -0.081 0.000 1.010 360 F HN -0.032 nan 8.300 nan 0.000 0.485 361 G N -0.923 107.830 108.800 -0.078 0.000 2.509 361 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.218 361 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.218 361 G C 1.207 176.063 174.900 -0.074 0.000 1.124 361 G CA 0.828 45.892 45.100 -0.061 0.000 0.776 361 G HN 0.253 nan 8.290 nan 0.000 0.547 362 D N -0.401 119.863 120.400 -0.228 0.000 2.349 362 D HA 0.060 4.696 4.640 -0.006 0.000 0.215 362 D C 1.144 177.571 176.300 0.212 0.000 1.016 362 D CA 0.145 54.097 54.000 -0.079 0.000 0.870 362 D CB 0.119 40.827 40.800 -0.153 0.000 0.917 362 D HN 0.277 nan 8.370 nan 0.000 0.524 363 F N -0.130 119.878 119.950 0.098 0.000 2.746 363 F HA 0.182 4.705 4.527 -0.006 0.000 0.297 363 F C 1.965 177.861 175.800 0.161 0.000 1.113 363 F CA -0.061 58.008 58.000 0.115 0.000 1.367 363 F CB -0.080 38.979 39.000 0.100 0.000 1.111 363 F HN -0.108 nan 8.300 nan 0.000 0.590 364 M N -0.296 119.525 119.600 0.368 0.000 2.388 364 M HA -0.008 4.468 4.480 -0.006 0.000 0.265 364 M C 1.938 178.487 176.300 0.415 0.000 1.088 364 M CA 0.882 56.387 55.300 0.342 0.000 1.134 364 M CB -0.760 32.083 32.600 0.404 0.000 1.384 364 M HN 0.002 nan 8.290 nan 0.000 0.447 365 E N 0.168 120.597 120.200 0.381 0.000 2.130 365 E HA -0.169 4.177 4.350 -0.006 0.000 0.196 365 E C -0.631 176.163 176.600 0.324 0.000 0.998 365 E CA 1.397 58.014 56.400 0.362 0.000 0.806 365 E CB -1.627 28.205 29.700 0.220 0.000 0.738 365 E HN 0.351 nan 8.360 nan 0.000 0.459 366 P HA -0.139 nan 4.420 nan 0.000 0.216 366 P C 1.216 178.653 177.300 0.230 0.000 1.150 366 P CA 1.391 64.619 63.100 0.214 0.000 0.837 366 P CB 0.066 31.865 31.700 0.165 0.000 0.786 367 K N -1.078 119.439 120.400 0.197 0.000 2.032 367 K HA -0.112 4.204 4.320 -0.006 0.000 0.209 367 K C 1.813 178.462 176.600 0.081 0.000 1.048 367 K CA 1.577 57.932 56.287 0.113 0.000 0.927 367 K CB -1.405 31.040 32.500 -0.092 0.000 0.712 367 K HN 0.090 nan 8.250 nan 0.000 0.441 368 F N 1.259 121.318 119.950 0.182 0.000 2.095 368 F HA -0.182 4.342 4.527 -0.004 0.000 0.298 368 F C 2.077 177.961 175.800 0.139 0.000 1.104 368 F CA 1.548 59.635 58.000 0.144 0.000 1.232 368 F CB -0.410 38.656 39.000 0.111 0.000 0.987 368 F HN 0.147 nan 8.300 nan 0.000 0.475 369 E N -0.691 119.702 120.200 0.321 0.000 2.072 369 E HA -0.199 4.147 4.350 -0.006 0.000 0.191 369 E C 2.005 178.723 176.600 0.195 0.000 0.985 369 E CA 1.203 57.736 56.400 0.221 0.000 0.801 369 E CB -0.482 29.333 29.700 0.193 0.000 0.750 369 E HN 0.333 nan 8.360 nan 0.000 0.452 370 F N 1.717 121.732 119.950 0.108 0.000 2.063 370 F HA -0.309 4.214 4.527 -0.007 0.000 0.298 370 F C 2.177 178.053 175.800 0.126 0.000 1.109 370 F CA 1.829 59.883 58.000 0.089 0.000 1.212 370 F CB -0.489 38.538 39.000 0.044 0.000 0.973 370 F HN -0.002 nan 8.300 nan 0.000 0.480 371 A N -0.280 122.581 122.820 0.069 0.000 1.902 371 A HA -0.120 4.196 4.320 -0.006 0.000 0.217 371 A C 2.338 179.918 177.584 -0.008 0.000 1.181 371 A CA 1.872 53.916 52.037 0.013 0.000 0.623 371 A CB -1.415 17.648 19.000 0.105 0.000 0.818 371 A HN 0.307 nan 8.150 nan 0.000 0.443 372 V N 0.269 120.212 119.914 0.049 0.000 2.287 372 V HA -0.322 3.794 4.120 -0.006 0.000 0.248 372 V C 2.477 178.553 176.094 -0.030 0.000 1.053 372 V CA 2.549 64.875 62.300 0.043 0.000 1.027 372 V CB -0.676 31.200 31.823 0.088 0.000 0.646 372 V HN 0.599 nan 8.190 nan 0.000 0.447 373 K N -1.019 119.337 120.400 -0.072 0.000 2.148 373 K HA -0.147 4.169 4.320 -0.006 0.000 0.204 373 K C 2.038 178.534 176.600 -0.175 0.000 1.050 373 K CA 1.639 57.862 56.287 -0.106 0.000 0.942 373 K CB -0.271 32.175 32.500 -0.091 0.000 0.724 373 K HN 0.459 nan 8.250 nan 0.000 0.446 374 F N 2.217 121.893 119.950 -0.457 0.000 2.187 374 F HA -0.034 4.489 4.527 -0.007 0.000 0.295 374 F C 1.622 177.258 175.800 -0.273 0.000 1.091 374 F CA 1.057 58.766 58.000 -0.484 0.000 1.308 374 F CB -0.036 38.480 39.000 -0.807 0.000 1.030 374 F HN -0.045 nan 8.300 nan 0.000 0.487 375 N N 0.863 119.491 118.700 -0.120 0.000 2.309 375 N HA -0.098 4.638 4.740 -0.006 0.000 0.182 375 N C 1.886 177.301 175.510 -0.157 0.000 1.018 375 N CA 1.088 54.068 53.050 -0.117 0.000 0.876 375 N CB -0.630 37.859 38.487 0.003 0.000 0.972 375 N HN 0.393 nan 8.380 nan 0.000 0.434 376 A N 0.678 123.409 122.820 -0.149 0.000 2.070 376 A HA -0.052 4.265 4.320 -0.006 0.000 0.220 376 A C 2.072 179.554 177.584 -0.171 0.000 1.159 376 A CA 0.709 52.671 52.037 -0.125 0.000 0.656 376 A CB -0.603 18.341 19.000 -0.093 0.000 0.800 376 A HN 0.267 nan 8.150 nan 0.000 0.453 377 L N -1.034 120.015 121.223 -0.290 0.000 2.456 377 L HA -0.084 4.253 4.340 -0.006 0.000 0.224 377 L C 0.512 177.224 176.870 -0.263 0.000 1.148 377 L CA 0.720 55.360 54.840 -0.334 0.000 0.825 377 L CB -0.691 41.050 42.059 -0.529 0.000 0.937 377 L HN 0.461 nan 8.230 nan 0.000 0.450 378 E N 0.555 120.639 120.200 -0.194 0.000 2.440 378 E HA -0.222 4.124 4.350 -0.006 0.000 0.246 378 E C -0.089 176.509 176.600 -0.004 0.000 1.165 378 E CA 0.054 56.409 56.400 -0.074 0.000 0.726 378 E CB -1.417 28.282 29.700 -0.001 0.000 1.271 378 E HN 0.461 nan 8.360 nan 0.000 0.397 379 L N 0.807 121.938 121.223 -0.154 0.000 2.483 379 L HA 0.064 4.400 4.340 -0.006 0.000 0.276 379 L C 0.978 177.845 176.870 -0.005 0.000 1.213 379 L CA 0.549 55.330 54.840 -0.099 0.000 0.843 379 L CB 0.251 42.142 42.059 -0.281 0.000 1.107 379 L HN 0.035 nan 8.230 nan 0.000 0.487 380 D N 0.354 120.778 120.400 0.040 0.000 2.494 380 D HA 0.122 4.759 4.640 -0.006 0.000 0.259 380 D C 0.599 176.903 176.300 0.006 0.000 1.109 380 D CA -0.534 53.479 54.000 0.021 0.000 1.040 380 D CB 0.960 41.756 40.800 -0.007 0.000 1.175 380 D HN 0.402 nan 8.370 nan 0.000 0.584 381 D N -0.358 120.056 120.400 0.023 0.000 2.144 381 D HA -0.103 4.534 4.640 -0.006 0.000 0.200 381 D C 1.779 177.973 176.300 -0.176 0.000 0.978 381 D CA 0.925 54.879 54.000 -0.077 0.000 0.833 381 D CB 0.104 40.999 40.800 0.158 0.000 0.961 381 D HN 0.107 nan 8.370 nan 0.000 0.470 382 S N 0.880 116.567 115.700 -0.021 0.000 2.372 382 S HA -0.179 4.288 4.470 -0.006 0.000 0.227 382 S C 1.442 176.038 174.600 -0.007 0.000 1.044 382 S CA 1.368 59.545 58.200 -0.039 0.000 1.050 382 S CB -0.153 62.957 63.200 -0.149 0.000 0.901 382 S HN 0.265 nan 8.310 nan 0.000 0.447 383 D N 1.072 121.477 120.400 0.008 0.000 2.097 383 D HA -0.012 4.625 4.640 -0.006 0.000 0.197 383 D C 2.022 178.367 176.300 0.075 0.000 0.984 383 D CA 0.755 54.788 54.000 0.056 0.000 0.826 383 D CB -0.467 40.361 40.800 0.047 0.000 0.973 383 D HN 0.330 nan 8.370 nan 0.000 0.460 384 L N 0.989 122.217 121.223 0.008 0.000 2.046 384 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 384 L C 2.643 179.560 176.870 0.079 0.000 1.077 384 L CA 1.030 55.919 54.840 0.082 0.000 0.747 384 L CB -0.523 41.555 42.059 0.031 0.000 0.896 384 L HN -0.026 nan 8.230 nan 0.000 0.432 385 A N 0.598 123.302 122.820 -0.192 0.000 1.917 385 A HA -0.221 4.095 4.320 -0.006 0.000 0.219 385 A C 2.171 179.922 177.584 0.278 0.000 1.182 385 A CA 1.929 53.952 52.037 -0.024 0.000 0.633 385 A CB -0.672 18.277 19.000 -0.084 0.000 0.819 385 A HN 0.420 nan 8.150 nan 0.000 0.448 386 I N -2.478 118.229 120.570 0.229 0.000 2.406 386 I HA -0.102 4.064 4.170 -0.006 0.000 0.249 386 I C 2.322 178.602 176.117 0.272 0.000 1.122 386 I CA 1.017 62.467 61.300 0.250 0.000 1.431 386 I CB -0.416 37.710 38.000 0.209 0.000 1.087 386 I HN 0.378 nan 8.210 nan 0.000 0.424 387 F N 2.291 122.322 119.950 0.135 0.000 2.095 387 F HA -0.236 4.287 4.527 -0.006 0.000 0.298 387 F C 2.261 178.149 175.800 0.146 0.000 1.104 387 F CA 1.673 59.751 58.000 0.131 0.000 1.232 387 F CB -0.310 38.770 39.000 0.134 0.000 0.987 387 F HN -0.105 nan 8.300 nan 0.000 0.475 388 I N 0.108 120.797 120.570 0.198 0.000 2.226 388 I HA -0.317 3.849 4.170 -0.006 0.000 0.245 388 I C 2.686 178.890 176.117 0.144 0.000 1.100 388 I CA 1.264 62.636 61.300 0.119 0.000 1.374 388 I CB -0.924 37.220 38.000 0.241 0.000 1.057 388 I HN 0.243 nan 8.210 nan 0.000 0.413 389 A N 0.228 123.200 122.820 0.253 0.000 1.933 389 A HA -0.155 4.161 4.320 -0.006 0.000 0.218 389 A C 2.426 180.045 177.584 0.058 0.000 1.175 389 A CA 1.695 53.818 52.037 0.144 0.000 0.628 389 A CB -0.929 18.157 19.000 0.144 0.000 0.814 389 A HN 0.253 nan 8.150 nan 0.000 0.444 390 V N 0.063 120.000 119.914 0.038 0.000 2.343 390 V HA -0.257 3.859 4.120 -0.006 0.000 0.247 390 V C 2.397 178.452 176.094 -0.066 0.000 1.051 390 V CA 1.982 64.282 62.300 -0.000 0.000 1.036 390 V CB -0.609 31.216 31.823 0.003 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 I N -0.448 120.024 120.570 -0.164 0.000 2.226 391 I HA -0.257 3.909 4.170 -0.006 0.000 0.245 391 I C 2.247 178.339 176.117 -0.042 0.000 1.100 391 I CA 1.708 62.913 61.300 -0.158 0.000 1.374 391 I CB -0.275 37.575 38.000 -0.251 0.000 1.057 391 I HN 0.241 nan 8.210 nan 0.000 0.413 392 I N 0.259 120.824 120.570 -0.008 0.000 2.179 392 I HA -0.252 3.914 4.170 -0.006 0.000 0.242 392 I C 1.260 177.428 176.117 0.086 0.000 1.088 392 I CA 1.031 62.355 61.300 0.039 0.000 1.357 392 I CB -0.213 37.784 38.000 -0.005 0.000 1.051 392 I HN 0.145 nan 8.210 nan 0.000 0.409 393 L N 2.047 123.316 121.223 0.077 0.000 2.821 393 L HA 0.142 4.479 4.340 -0.006 0.000 0.239 393 L C 0.190 177.096 176.870 0.060 0.000 1.391 393 L CA 0.479 55.380 54.840 0.101 0.000 1.231 393 L CB -1.319 40.800 42.059 0.100 0.000 1.598 393 L HN 0.102 nan 8.230 nan 0.000 0.428 394 S N -0.074 115.653 115.700 0.046 0.000 2.513 394 S HA 0.354 4.821 4.470 -0.006 0.000 0.276 394 S C 1.330 175.939 174.600 0.015 0.000 1.254 394 S CA -0.319 57.893 58.200 0.019 0.000 1.053 394 S CB 1.802 65.004 63.200 0.002 0.000 0.958 394 S HN 0.579 nan 8.310 nan 0.000 0.491 395 G N 1.244 110.048 108.800 0.006 0.000 2.985 395 G HA2 -0.031 3.926 3.960 -0.006 0.000 0.209 395 G HA3 -0.031 3.926 3.960 -0.006 0.000 0.209 395 G C 0.492 175.380 174.900 -0.020 0.000 1.165 395 G CA -0.070 45.030 45.100 -0.001 0.000 0.776 395 G HN 0.773 nan 8.290 nan 0.000 0.541 396 D N -0.252 120.128 120.400 -0.034 0.000 2.424 396 D HA 0.096 4.732 4.640 -0.006 0.000 0.220 396 D C 0.574 176.808 176.300 -0.109 0.000 1.150 396 D CA -0.545 53.421 54.000 -0.056 0.000 0.831 396 D CB 0.174 40.946 40.800 -0.045 0.000 0.981 396 D HN -0.115 nan 8.370 nan 0.000 0.500 397 R N 1.461 121.883 120.500 -0.130 0.000 2.594 397 R HA 0.319 4.656 4.340 -0.006 0.000 0.272 397 R C -2.318 173.796 176.300 -0.311 0.000 1.074 397 R CA -1.949 53.978 56.100 -0.289 0.000 1.105 397 R CB -0.676 29.513 30.300 -0.185 0.000 1.008 397 R HN 0.090 nan 8.270 nan 0.000 0.472 398 P HA 0.040 nan 4.420 nan 0.000 0.265 398 P C 0.516 177.762 177.300 -0.089 0.000 1.193 398 P CA 0.684 63.627 63.100 -0.263 0.000 0.765 398 P CB 0.464 32.011 31.700 -0.254 0.000 0.823 399 G N 1.988 110.774 108.800 -0.024 0.000 2.143 399 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.248 399 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.248 399 G C -0.026 174.882 174.900 0.012 0.000 0.991 399 G CA -0.424 44.687 45.100 0.018 0.000 0.689 399 G HN 0.454 nan 8.290 nan 0.000 0.522 400 L N 0.017 121.234 121.223 -0.009 0.000 2.416 400 L HA 0.231 4.567 4.340 -0.006 0.000 0.272 400 L C 1.932 178.798 176.870 -0.007 0.000 1.161 400 L CA -1.066 53.771 54.840 -0.005 0.000 0.845 400 L CB 0.557 42.608 42.059 -0.014 0.000 1.119 400 L HN 0.022 nan 8.230 nan 0.000 0.464 401 L N 2.769 123.987 121.223 -0.009 0.000 1.982 401 L HA -0.068 4.268 4.340 -0.006 0.000 0.206 401 L C 0.658 177.520 176.870 -0.014 0.000 1.078 401 L CA 1.520 56.353 54.840 -0.011 0.000 0.749 401 L CB -0.669 41.381 42.059 -0.015 0.000 0.894 401 L HN 0.619 nan 8.230 nan 0.000 0.436 402 N N -0.677 118.011 118.700 -0.020 0.000 2.699 402 N HA 0.205 4.941 4.740 -0.006 0.000 0.232 402 N C 1.024 176.523 175.510 -0.018 0.000 1.027 402 N CA -0.077 52.961 53.050 -0.020 0.000 0.920 402 N CB 1.586 40.058 38.487 -0.026 0.000 1.148 402 N HN 0.101 nan 8.380 nan 0.000 0.509 403 V N 0.536 120.441 119.914 -0.014 0.000 2.626 403 V HA -0.160 3.956 4.120 -0.006 0.000 0.252 403 V C 1.725 177.816 176.094 -0.006 0.000 1.067 403 V CA 1.445 63.739 62.300 -0.010 0.000 1.081 403 V CB -0.253 31.563 31.823 -0.011 0.000 0.686 403 V HN 0.314 nan 8.190 nan 0.000 0.468 404 K N 1.470 121.866 120.400 -0.007 0.000 2.057 404 K HA 0.062 4.378 4.320 -0.006 0.000 0.206 404 K C 0.086 176.686 176.600 -0.001 0.000 1.050 404 K CA 1.927 58.212 56.287 -0.002 0.000 0.935 404 K CB -1.527 30.971 32.500 -0.003 0.000 0.715 404 K HN 0.546 nan 8.250 nan 0.000 0.439 405 P HA -0.103 nan 4.420 nan 0.000 0.221 405 P C 1.057 178.358 177.300 0.001 0.000 1.150 405 P CA 1.233 64.329 63.100 -0.007 0.000 0.800 405 P CB 0.083 31.771 31.700 -0.020 0.000 0.787 406 I N 0.220 120.791 120.570 0.002 0.000 2.233 406 I HA -0.158 4.008 4.170 -0.006 0.000 0.243 406 I C 2.498 178.632 176.117 0.029 0.000 1.093 406 I CA 1.318 62.630 61.300 0.020 0.000 1.380 406 I CB -0.725 37.285 38.000 0.017 0.000 1.067 406 I HN -0.090 nan 8.210 nan 0.000 0.413 407 E N 0.764 120.976 120.200 0.020 0.000 2.160 407 E HA -0.248 4.098 4.350 -0.006 0.000 0.195 407 E C 1.582 178.199 176.600 0.028 0.000 0.991 407 E CA 1.323 57.738 56.400 0.024 0.000 0.810 407 E CB -0.050 29.660 29.700 0.017 0.000 0.742 407 E HN 0.421 nan 8.360 nan 0.000 0.466 408 D N 0.285 120.698 120.400 0.023 0.000 2.144 408 D HA -0.086 4.551 4.640 -0.006 0.000 0.200 408 D C 1.873 178.190 176.300 0.029 0.000 0.978 408 D CA 0.752 54.765 54.000 0.022 0.000 0.833 408 D CB -0.019 40.789 40.800 0.014 0.000 0.961 408 D HN 0.170 nan 8.370 nan 0.000 0.470 409 I N 0.415 121.005 120.570 0.034 0.000 2.286 409 I HA -0.211 3.956 4.170 -0.006 0.000 0.245 409 I C 2.488 178.638 176.117 0.055 0.000 1.104 409 I CA 0.827 62.154 61.300 0.045 0.000 1.397 409 I CB -0.204 37.831 38.000 0.059 0.000 1.072 409 I HN -0.016 nan 8.210 nan 0.000 0.417 410 Q N 0.735 120.569 119.800 0.056 0.000 2.170 410 Q HA -0.236 4.101 4.340 -0.006 0.000 0.203 410 Q C 1.572 177.614 176.000 0.071 0.000 0.976 410 Q CA 1.520 57.361 55.803 0.063 0.000 0.858 410 Q CB 0.075 28.846 28.738 0.054 0.000 0.907 410 Q HN 0.459 nan 8.270 nan 0.000 0.433 411 D N 0.184 120.620 120.400 0.059 0.000 2.097 411 D HA -0.133 4.504 4.640 -0.006 0.000 0.195 411 D C 1.454 177.790 176.300 0.061 0.000 0.989 411 D CA 1.050 55.086 54.000 0.061 0.000 0.827 411 D CB -0.383 40.444 40.800 0.044 0.000 0.966 411 D HN 0.376 nan 8.370 nan 0.000 0.456 412 N N 0.218 118.949 118.700 0.051 0.000 2.061 412 N HA -0.134 4.602 4.740 -0.006 0.000 0.193 412 N C 2.048 177.598 175.510 0.067 0.000 1.030 412 N CA 0.612 53.692 53.050 0.049 0.000 0.856 412 N CB -0.086 38.425 38.487 0.041 0.000 1.023 412 N HN 0.123 nan 8.380 nan 0.000 0.424 413 L N 0.906 122.178 121.223 0.082 0.000 2.046 413 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 413 L C 2.214 179.168 176.870 0.140 0.000 1.077 413 L CA 0.929 55.833 54.840 0.106 0.000 0.747 413 L CB -0.456 41.664 42.059 0.103 0.000 0.896 413 L HN 0.200 nan 8.230 nan 0.000 0.432 414 L N -0.823 120.492 121.223 0.154 0.000 2.083 414 L HA -0.228 4.108 4.340 -0.006 0.000 0.209 414 L C 2.697 179.667 176.870 0.166 0.000 1.083 414 L CA 1.246 56.233 54.840 0.244 0.000 0.752 414 L CB -0.500 41.721 42.059 0.271 0.000 0.899 414 L HN 0.327 nan 8.230 nan 0.000 0.433 415 Q N -0.349 119.496 119.800 0.075 0.000 2.119 415 Q HA -0.156 4.180 4.340 -0.006 0.000 0.201 415 Q C 2.487 178.493 176.000 0.010 0.000 0.972 415 Q CA 1.436 57.240 55.803 0.001 0.000 0.847 415 Q CB -0.250 28.490 28.738 0.003 0.000 0.903 415 Q HN 0.569 nan 8.270 nan 0.000 0.433 416 A N 0.907 123.761 122.820 0.056 0.000 1.933 416 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 416 A C 2.035 179.674 177.584 0.091 0.000 1.175 416 A CA 1.137 53.214 52.037 0.068 0.000 0.628 416 A CB -0.531 18.522 19.000 0.088 0.000 0.814 416 A HN 0.348 nan 8.150 nan 0.000 0.444 417 L N 0.144 121.457 121.223 0.149 0.000 2.056 417 L HA -0.103 4.234 4.340 -0.006 0.000 0.207 417 L C 2.252 179.225 176.870 0.172 0.000 1.078 417 L CA 2.671 57.643 54.840 0.221 0.000 0.749 417 L CB -0.663 41.607 42.059 0.352 0.000 0.901 417 L HN 0.607 nan 8.230 nan 0.000 0.433 418 E N -0.730 119.459 120.200 -0.017 0.000 2.085 418 E HA -0.280 4.066 4.350 -0.006 0.000 0.194 418 E C 2.176 178.696 176.600 -0.133 0.000 0.994 418 E CA 1.672 57.863 56.400 -0.349 0.000 0.801 418 E CB -0.281 28.998 29.700 -0.702 0.000 0.743 418 E HN 0.448 nan 8.360 nan 0.000 0.453 419 L N 1.267 122.448 121.223 -0.069 0.000 2.027 419 L HA -0.181 4.155 4.340 -0.006 0.000 0.206 419 L C 2.473 179.349 176.870 0.009 0.000 1.074 419 L CA 2.093 56.915 54.840 -0.030 0.000 0.745 419 L CB -0.906 41.143 42.059 -0.017 0.000 0.898 419 L HN 0.178 nan 8.230 nan 0.000 0.433 420 Q N -0.210 119.614 119.800 0.039 0.000 2.112 420 Q HA -0.207 4.129 4.340 -0.006 0.000 0.206 420 Q C 2.077 178.132 176.000 0.092 0.000 0.987 420 Q CA 2.344 58.183 55.803 0.060 0.000 0.858 420 Q CB -0.583 28.206 28.738 0.085 0.000 0.905 420 Q HN 0.637 nan 8.270 nan 0.000 0.420 421 L N -0.162 121.130 121.223 0.115 0.000 2.179 421 L HA -0.083 4.253 4.340 -0.006 0.000 0.208 421 L C 2.316 179.263 176.870 0.129 0.000 1.096 421 L CA 0.941 55.879 54.840 0.165 0.000 0.779 421 L CB -0.476 41.661 42.059 0.130 0.000 0.922 421 L HN 0.157 nan 8.230 nan 0.000 0.443 422 K N 1.258 121.692 120.400 0.056 0.000 2.009 422 K HA -0.171 4.145 4.320 -0.006 0.000 0.210 422 K C 1.903 178.518 176.600 0.025 0.000 1.049 422 K CA 1.866 58.169 56.287 0.027 0.000 0.929 422 K CB -0.579 31.914 32.500 -0.011 0.000 0.714 422 K HN 0.200 nan 8.250 nan 0.000 0.440 423 L N 0.041 121.273 121.223 0.015 0.000 2.109 423 L HA -0.056 4.280 4.340 -0.006 0.000 0.207 423 L C 2.099 178.952 176.870 -0.029 0.000 1.086 423 L CA 1.384 56.219 54.840 -0.008 0.000 0.760 423 L CB -0.453 41.597 42.059 -0.014 0.000 0.910 423 L HN 0.258 nan 8.230 nan 0.000 0.437 424 N N -1.412 117.278 118.700 -0.018 0.000 2.388 424 N HA -0.054 4.682 4.740 -0.006 0.000 0.176 424 N C 0.463 175.771 175.510 -0.336 0.000 1.062 424 N CA 0.523 53.486 53.050 -0.145 0.000 0.895 424 N CB 0.473 38.897 38.487 -0.105 0.000 1.018 424 N HN 0.268 nan 8.380 nan 0.000 0.456 425 H N -0.395 118.659 119.070 -0.027 0.000 2.379 425 H HA 0.262 4.814 4.556 -0.007 0.000 0.229 425 H C -1.931 173.385 175.328 -0.020 0.000 1.423 425 H CA -1.179 54.852 56.048 -0.028 0.000 1.375 425 H CB 1.484 31.227 29.762 -0.031 0.000 1.592 425 H HN 0.269 nan 8.280 nan 0.000 0.507 426 P HA -0.108 nan 4.420 nan 0.000 0.233 426 P C 1.260 178.577 177.300 0.028 0.000 1.167 426 P CA 0.890 64.007 63.100 0.028 0.000 0.770 426 P CB 0.430 32.129 31.700 -0.001 0.000 0.837 427 E N -0.463 119.757 120.200 0.034 0.000 2.479 427 E HA 0.054 4.401 4.350 -0.006 0.000 0.193 427 E C -0.048 176.570 176.600 0.031 0.000 1.049 427 E CA 0.063 56.477 56.400 0.023 0.000 0.870 427 E CB -0.024 29.683 29.700 0.013 0.000 0.944 427 E HN -0.059 nan 8.360 nan 0.000 0.492 428 S N 1.123 116.852 115.700 0.048 0.000 2.399 428 S HA 0.184 4.651 4.470 -0.006 0.000 0.215 428 S C 0.699 175.316 174.600 0.028 0.000 1.456 428 S CA -0.084 58.135 58.200 0.030 0.000 1.199 428 S CB 0.527 63.741 63.200 0.023 0.000 1.063 428 S HN 0.286 nan 8.310 nan 0.000 0.476 429 S N 2.828 118.542 115.700 0.024 0.000 2.481 429 S HA -0.003 4.464 4.470 -0.006 0.000 0.231 429 S C 1.156 175.780 174.600 0.040 0.000 0.996 429 S CA 0.429 58.646 58.200 0.029 0.000 0.942 429 S CB -0.086 63.127 63.200 0.021 0.000 0.768 429 S HN 0.625 nan 8.310 nan 0.000 0.520 430 Q N 0.397 120.216 119.800 0.030 0.000 2.222 430 Q HA 0.360 4.697 4.340 -0.006 0.000 0.206 430 Q C 1.349 177.369 176.000 0.034 0.000 0.877 430 Q CA -0.067 55.759 55.803 0.039 0.000 0.958 430 Q CB 0.265 29.016 28.738 0.021 0.000 1.075 430 Q HN 0.535 nan 8.270 nan 0.000 0.483 431 L N -0.514 120.725 121.223 0.025 0.000 2.131 431 L HA -0.010 4.327 4.340 -0.006 0.000 0.206 431 L C 1.872 178.750 176.870 0.014 0.000 1.087 431 L CA 1.236 56.053 54.840 -0.039 0.000 0.767 431 L CB -0.503 41.478 42.059 -0.130 0.000 0.917 431 L HN 0.114 nan 8.230 nan 0.000 0.441 432 F N 0.722 120.645 119.950 -0.046 0.000 2.091 432 F HA -0.286 4.236 4.527 -0.007 0.000 0.299 432 F C 2.314 178.126 175.800 0.019 0.000 1.103 432 F CA 1.935 59.933 58.000 -0.003 0.000 1.228 432 F CB -0.672 38.336 39.000 0.014 0.000 0.984 432 F HN 0.171 nan 8.300 nan 0.000 0.477 433 A N 0.051 122.910 122.820 0.065 0.000 1.902 433 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 433 A C 2.242 179.793 177.584 -0.055 0.000 1.181 433 A CA 1.881 53.910 52.037 -0.014 0.000 0.623 433 A CB -0.710 18.325 19.000 0.057 0.000 0.818 433 A HN 0.475 nan 8.150 nan 0.000 0.443 434 K N -0.431 119.944 120.400 -0.042 0.000 2.097 434 K HA -0.035 4.282 4.320 -0.006 0.000 0.206 434 K C 1.849 178.418 176.600 -0.051 0.000 1.049 434 K CA 1.228 57.485 56.287 -0.050 0.000 0.933 434 K CB -0.335 32.119 32.500 -0.076 0.000 0.717 434 K HN 0.454 nan 8.250 nan 0.000 0.442 435 L N 0.759 121.928 121.223 -0.091 0.000 2.056 435 L HA -0.169 4.167 4.340 -0.006 0.000 0.207 435 L C 2.250 179.173 176.870 0.087 0.000 1.078 435 L CA 1.035 55.859 54.840 -0.027 0.000 0.749 435 L CB -0.337 41.679 42.059 -0.071 0.000 0.901 435 L HN 0.202 nan 8.230 nan 0.000 0.433 436 L N -0.708 120.454 121.223 -0.100 0.000 2.083 436 L HA -0.247 4.089 4.340 -0.006 0.000 0.209 436 L C 2.619 179.497 176.870 0.014 0.000 1.083 436 L CA 1.060 55.851 54.840 -0.083 0.000 0.752 436 L CB -0.512 41.423 42.059 -0.206 0.000 0.899 436 L HN 0.291 nan 8.230 nan 0.000 0.433 437 Q N 0.532 120.342 119.800 0.016 0.000 2.084 437 Q HA -0.208 4.128 4.340 -0.006 0.000 0.202 437 Q C 2.156 178.226 176.000 0.116 0.000 0.978 437 Q CA 1.572 57.406 55.803 0.051 0.000 0.844 437 Q CB 0.004 28.764 28.738 0.035 0.000 0.898 437 Q HN 0.135 nan 8.270 nan 0.000 0.426 438 K N 0.021 120.529 120.400 0.179 0.000 2.074 438 K HA -0.168 4.149 4.320 -0.006 0.000 0.209 438 K C 2.060 178.847 176.600 0.311 0.000 1.048 438 K CA 1.873 58.352 56.287 0.320 0.000 0.926 438 K CB -0.478 32.306 32.500 0.475 0.000 0.713 438 K HN 0.430 nan 8.250 nan 0.000 0.444 439 M N 0.280 120.042 119.600 0.271 0.000 2.117 439 M HA -0.150 4.327 4.480 -0.006 0.000 0.262 439 M C 2.102 178.433 176.300 0.053 0.000 1.065 439 M CA 1.789 57.165 55.300 0.127 0.000 1.114 439 M CB -0.668 31.946 32.600 0.024 0.000 1.361 439 M HN 0.078 nan 8.290 nan 0.000 0.408 440 T N 0.252 114.837 114.554 0.052 0.000 2.708 440 T HA -0.150 4.196 4.350 -0.006 0.000 0.266 440 T C 1.271 175.982 174.700 0.019 0.000 1.037 440 T CA 1.582 63.697 62.100 0.025 0.000 1.146 440 T CB -0.494 68.390 68.868 0.026 0.000 0.865 440 T HN 0.349 nan 8.240 nan 0.000 0.435 441 D N 1.396 121.830 120.400 0.057 0.000 2.106 441 D HA -0.063 4.574 4.640 -0.006 0.000 0.191 441 D C 2.138 178.393 176.300 -0.076 0.000 0.997 441 D CA 0.877 54.902 54.000 0.042 0.000 0.834 441 D CB -0.608 40.293 40.800 0.167 0.000 0.956 441 D HN 0.298 nan 8.370 nan 0.000 0.448 442 L N 0.380 121.550 121.223 -0.089 0.000 2.079 442 L HA -0.152 4.184 4.340 -0.006 0.000 0.210 442 L C 2.626 179.372 176.870 -0.207 0.000 1.081 442 L CA 1.112 55.796 54.840 -0.260 0.000 0.752 442 L CB -0.216 41.751 42.059 -0.154 0.000 0.896 442 L HN -0.018 nan 8.230 nan 0.000 0.433 443 R N -0.562 119.879 120.500 -0.098 0.000 2.073 443 R HA -0.227 4.109 4.340 -0.006 0.000 0.234 443 R C 2.308 178.559 176.300 -0.081 0.000 1.134 443 R CA 1.597 57.658 56.100 -0.064 0.000 0.952 443 R CB -0.340 29.944 30.300 -0.027 0.000 0.850 443 R HN 0.253 nan 8.270 nan 0.000 0.433 444 Q N 1.236 120.984 119.800 -0.087 0.000 2.083 444 Q HA -0.060 4.276 4.340 -0.006 0.000 0.198 444 Q C 1.894 177.815 176.000 -0.131 0.000 0.969 444 Q CA 1.430 57.186 55.803 -0.078 0.000 0.838 444 Q CB -0.212 28.495 28.738 -0.052 0.000 0.900 444 Q HN 0.320 nan 8.270 nan 0.000 0.436 445 I N -0.516 119.914 120.570 -0.233 0.000 2.151 445 I HA -0.323 3.843 4.170 -0.006 0.000 0.243 445 I C 2.071 177.990 176.117 -0.331 0.000 1.080 445 I CA 1.194 62.267 61.300 -0.377 0.000 1.339 445 I CB -0.375 37.178 38.000 -0.745 0.000 1.039 445 I HN 0.074 nan 8.210 nan 0.000 0.409 446 V N 0.241 119.989 119.914 -0.276 0.000 2.343 446 V HA -0.287 3.830 4.120 -0.006 0.000 0.247 446 V C 2.458 178.557 176.094 0.008 0.000 1.051 446 V CA 2.440 64.702 62.300 -0.064 0.000 1.036 446 V CB -0.938 30.877 31.823 -0.014 0.000 0.654 446 V HN 0.480 nan 8.190 nan 0.000 0.451 447 T N -0.294 114.247 114.554 -0.023 0.000 2.580 447 T HA -0.297 4.050 4.350 -0.006 0.000 0.265 447 T C 1.799 176.487 174.700 -0.020 0.000 1.063 447 T CA 2.105 64.204 62.100 -0.002 0.000 1.170 447 T CB -0.356 68.511 68.868 -0.001 0.000 0.863 447 T HN 0.566 nan 8.240 nan 0.000 0.418 448 E N -0.197 119.978 120.200 -0.041 0.000 2.113 448 E HA -0.299 4.047 4.350 -0.006 0.000 0.210 448 E C 2.028 178.597 176.600 -0.051 0.000 1.040 448 E CA 2.008 58.376 56.400 -0.054 0.000 0.847 448 E CB -0.260 29.400 29.700 -0.066 0.000 0.755 448 E HN 0.676 nan 8.360 nan 0.000 0.459 449 H N 0.029 119.049 119.070 -0.082 0.000 2.352 449 H HA -0.098 4.454 4.556 -0.006 0.000 0.299 449 H C 1.909 177.211 175.328 -0.044 0.000 1.097 449 H CA 1.843 57.868 56.048 -0.037 0.000 1.311 449 H CB -0.329 29.493 29.762 0.101 0.000 1.377 449 H HN 0.006 nan 8.280 nan 0.000 0.504 450 V N 0.960 120.663 119.914 -0.350 0.000 2.261 450 V HA -0.290 3.826 4.120 -0.006 0.000 0.246 450 V C 2.455 178.382 176.094 -0.279 0.000 1.047 450 V CA 2.320 64.397 62.300 -0.372 0.000 1.015 450 V CB -0.654 31.101 31.823 -0.112 0.000 0.642 450 V HN 0.534 nan 8.190 nan 0.000 0.446 451 Q N -0.915 118.791 119.800 -0.156 0.000 2.135 451 Q HA -0.252 4.085 4.340 -0.006 0.000 0.204 451 Q C 2.202 178.105 176.000 -0.161 0.000 0.981 451 Q CA 1.769 57.502 55.803 -0.117 0.000 0.856 451 Q CB -0.261 28.436 28.738 -0.069 0.000 0.902 451 Q HN 0.499 nan 8.270 nan 0.000 0.425 452 L N -0.101 120.993 121.223 -0.214 0.000 2.044 452 L HA -0.148 4.189 4.340 -0.006 0.000 0.205 452 L C 2.020 178.735 176.870 -0.257 0.000 1.075 452 L CA 0.904 55.597 54.840 -0.245 0.000 0.747 452 L CB -0.386 41.474 42.059 -0.332 0.000 0.903 452 L HN 0.234 nan 8.230 nan 0.000 0.435 453 L N -0.672 120.350 121.223 -0.336 0.000 2.043 453 L HA -0.270 4.067 4.340 -0.006 0.000 0.212 453 L C 2.335 179.057 176.870 -0.246 0.000 1.075 453 L CA 1.863 56.513 54.840 -0.317 0.000 0.752 453 L CB -0.693 41.065 42.059 -0.502 0.000 0.891 453 L HN 0.351 nan 8.230 nan 0.000 0.432 454 Q N -2.044 117.616 119.800 -0.232 0.000 2.389 454 Q HA -0.006 4.331 4.340 -0.006 0.000 0.204 454 Q C 2.122 178.052 176.000 -0.116 0.000 0.944 454 Q CA 0.873 56.575 55.803 -0.167 0.000 0.908 454 Q CB 0.103 28.757 28.738 -0.141 0.000 1.002 454 Q HN 0.423 nan 8.270 nan 0.000 0.493 455 V N -0.634 119.210 119.914 -0.117 0.000 2.725 455 V HA -0.096 4.020 4.120 -0.006 0.000 0.247 455 V C 1.324 177.366 176.094 -0.088 0.000 1.058 455 V CA 0.833 63.080 62.300 -0.087 0.000 1.080 455 V CB 0.063 31.843 31.823 -0.072 0.000 0.713 455 V HN 0.262 nan 8.190 nan 0.000 0.465 456 I N 0.214 120.716 120.570 -0.113 0.000 2.353 456 I HA -0.109 4.057 4.170 -0.006 0.000 0.248 456 I C 2.324 178.368 176.117 -0.121 0.000 1.119 456 I CA 1.490 62.718 61.300 -0.118 0.000 1.417 456 I CB -0.570 37.341 38.000 -0.148 0.000 1.078 456 I HN 0.176 nan 8.210 nan 0.000 0.421 457 K N 0.546 120.873 120.400 -0.122 0.000 2.283 457 K HA -0.147 4.170 4.320 -0.006 0.000 0.202 457 K C 1.966 178.528 176.600 -0.065 0.000 1.048 457 K CA 1.022 57.249 56.287 -0.100 0.000 0.948 457 K CB 0.085 32.526 32.500 -0.099 0.000 0.742 457 K HN 0.211 nan 8.250 nan 0.000 0.458 458 K N -0.732 119.631 120.400 -0.062 0.000 2.097 458 K HA -0.063 4.254 4.320 -0.006 0.000 0.205 458 K C 1.923 178.501 176.600 -0.037 0.000 1.050 458 K CA 1.630 57.892 56.287 -0.043 0.000 0.938 458 K CB 0.057 32.533 32.500 -0.040 0.000 0.718 458 K HN 0.082 nan 8.250 nan 0.000 0.442 459 T N 1.255 115.781 114.554 -0.046 0.000 2.777 459 T HA -0.064 4.282 4.350 -0.006 0.000 0.266 459 T C 0.576 175.259 174.700 -0.028 0.000 1.040 459 T CA 1.099 63.175 62.100 -0.039 0.000 1.141 459 T CB 0.033 68.868 68.868 -0.054 0.000 0.868 459 T HN 0.116 nan 8.240 nan 0.000 0.444 460 E N 3.170 123.349 120.200 -0.035 0.000 2.597 460 E HA 0.167 4.513 4.350 -0.006 0.000 0.235 460 E C 0.267 176.866 176.600 -0.001 0.000 1.155 460 E CA -0.181 56.216 56.400 -0.005 0.000 1.199 460 E CB -0.002 29.703 29.700 0.010 0.000 1.409 460 E HN 0.532 nan 8.360 nan 0.000 0.453 461 T N -0.622 113.933 114.554 0.002 0.000 2.923 461 T HA -0.118 4.228 4.350 -0.006 0.000 0.320 461 T C 0.488 175.202 174.700 0.022 0.000 1.074 461 T CA 0.478 62.584 62.100 0.010 0.000 1.131 461 T CB 0.655 69.528 68.868 0.008 0.000 1.058 461 T HN 0.357 nan 8.240 nan 0.000 0.535 462 D N -0.278 120.139 120.400 0.029 0.000 2.136 462 D HA -0.179 4.458 4.640 -0.006 0.000 0.181 462 D C 0.348 176.687 176.300 0.064 0.000 1.459 462 D CA 1.497 55.521 54.000 0.040 0.000 1.512 462 D CB -1.394 39.426 40.800 0.032 0.000 1.370 462 D HN 0.846 nan 8.370 nan 0.000 0.544 463 M N 1.337 120.970 119.600 0.056 0.000 2.307 463 M HA 0.142 4.618 4.480 -0.006 0.000 0.346 463 M C -0.157 176.221 176.300 0.130 0.000 1.552 463 M CA 0.764 56.112 55.300 0.081 0.000 1.116 463 M CB 0.521 33.093 32.600 -0.048 0.000 1.889 463 M HN 0.082 nan 8.290 nan 0.000 0.460 464 S N 5.562 121.391 115.700 0.215 0.000 2.521 464 S HA 0.649 5.115 4.470 -0.006 0.000 0.295 464 S C -0.940 173.796 174.600 0.226 0.000 1.098 464 S CA -0.947 57.356 58.200 0.171 0.000 0.999 464 S CB 0.983 64.255 63.200 0.120 0.000 1.034 464 S HN 0.703 nan 8.310 nan 0.000 0.483 465 L N 5.017 126.352 121.223 0.186 0.000 2.307 465 L HA 0.426 4.762 4.340 -0.006 0.000 0.282 465 L C 0.850 177.832 176.870 0.187 0.000 1.051 465 L CA -0.993 53.975 54.840 0.212 0.000 0.804 465 L CB 0.892 43.081 42.059 0.217 0.000 1.197 465 L HN 0.751 nan 8.230 nan 0.000 0.431 466 H N 5.840 124.961 119.070 0.085 0.000 2.948 466 H HA 0.025 4.577 4.556 -0.006 0.000 0.351 466 H C -1.766 173.586 175.328 0.039 0.000 1.079 466 H CA -1.115 54.961 56.048 0.046 0.000 1.407 466 H CB 1.579 31.323 29.762 -0.030 0.000 1.373 466 H HN 0.390 nan 8.280 nan 0.000 0.605 467 P HA -0.179 nan 4.420 nan 0.000 0.218 467 P C 1.856 179.252 177.300 0.161 0.000 1.149 467 P CA 0.550 63.699 63.100 0.082 0.000 0.817 467 P CB 0.287 31.978 31.700 -0.014 0.000 0.785 468 L N -0.014 121.402 121.223 0.322 0.000 2.043 468 L HA -0.154 4.183 4.340 -0.006 0.000 0.212 468 L C 2.441 179.327 176.870 0.026 0.000 1.075 468 L CA 1.813 56.722 54.840 0.115 0.000 0.752 468 L CB -1.479 40.569 42.059 -0.018 0.000 0.891 468 L HN -0.159 nan 8.230 nan 0.000 0.432 469 L N -1.338 119.921 121.223 0.061 0.000 2.217 469 L HA -0.168 4.169 4.340 -0.006 0.000 0.211 469 L C 2.558 179.534 176.870 0.176 0.000 1.107 469 L CA 0.882 55.749 54.840 0.046 0.000 0.783 469 L CB -0.575 41.585 42.059 0.169 0.000 0.919 469 L HN 0.421 nan 8.230 nan 0.000 0.442 470 Q N 0.350 120.262 119.800 0.186 0.000 2.046 470 Q HA -0.219 4.117 4.340 -0.006 0.000 0.200 470 Q C 2.131 178.193 176.000 0.104 0.000 0.975 470 Q CA 1.871 57.781 55.803 0.179 0.000 0.836 470 Q CB -0.072 28.736 28.738 0.116 0.000 0.896 470 Q HN 0.646 nan 8.270 nan 0.000 0.428 471 E N 0.665 120.893 120.200 0.046 0.000 2.110 471 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 471 E C 1.943 178.512 176.600 -0.052 0.000 0.988 471 E CA 1.045 57.445 56.400 -0.000 0.000 0.804 471 E CB -0.421 29.275 29.700 -0.007 0.000 0.745 471 E HN 0.338 nan 8.360 nan 0.000 0.458 472 I N 0.413 120.925 120.570 -0.097 0.000 2.163 472 I HA -0.291 3.875 4.170 -0.006 0.000 0.243 472 I C 2.053 178.023 176.117 -0.244 0.000 1.085 472 I CA 1.410 62.584 61.300 -0.210 0.000 1.347 472 I CB -0.301 37.534 38.000 -0.275 0.000 1.044 472 I HN 0.059 nan 8.210 nan 0.000 0.408 473 Y N 0.706 120.970 120.300 -0.059 0.000 2.509 473 Y HA -0.187 4.362 4.550 -0.003 0.000 0.293 473 Y C 2.311 178.110 175.900 -0.168 0.000 1.133 473 Y CA 0.894 58.925 58.100 -0.115 0.000 1.283 473 Y CB -0.544 37.882 38.460 -0.056 0.000 1.001 473 Y HN 0.082 nan 8.280 nan 0.000 0.555 474 K N 0.731 121.136 120.400 0.008 0.000 1.988 474 K HA -0.183 4.134 4.320 -0.006 0.000 0.221 474 K C 0.372 176.908 176.600 -0.106 0.000 1.053 474 K CA 2.269 58.541 56.287 -0.024 0.000 0.959 474 K CB -0.233 32.259 32.500 -0.013 0.000 0.728 474 K HN 0.082 nan 8.250 nan 0.000 0.447 475 D N 0.295 120.594 120.400 -0.168 0.000 2.895 475 D HA 0.108 4.744 4.640 -0.006 0.000 0.258 475 D C -0.909 175.022 176.300 -0.615 0.000 1.311 475 D CA -0.139 53.718 54.000 -0.237 0.000 0.843 475 D CB 0.208 41.004 40.800 -0.008 0.000 1.055 475 D HN 0.062 nan 8.370 nan 0.000 0.486 476 L N 0.971 121.704 121.223 -0.817 0.000 2.322 476 L HA 0.374 4.711 4.340 -0.006 0.000 0.281 476 L C -1.323 175.101 176.870 -0.743 0.000 1.014 476 L CA -0.451 54.004 54.840 -0.641 0.000 0.815 476 L CB 1.032 42.852 42.059 -0.399 0.000 1.247 476 L HN -0.165 nan 8.230 nan 0.000 0.421 477 Y N 0.000 120.399 120.300 0.165 0.000 2.660 477 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 477 Y CA 0.000 58.160 58.100 0.100 0.000 1.940 477 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758