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 3k8s_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQXXXXE 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 KKTEXXXXLH PLLQEIYKDL 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 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 1.763 117.459 115.700 -0.005 0.000 2.402 208 S HA -0.236 4.236 4.470 0.004 0.000 0.233 208 S C 1.827 176.426 174.600 -0.001 0.000 1.030 208 S CA 1.502 59.698 58.200 -0.007 0.000 1.003 208 S CB -0.356 62.838 63.200 -0.010 0.000 0.813 208 S HN 0.614 nan 8.310 nan 0.000 0.477 209 A N 1.932 124.752 122.820 0.000 0.000 1.969 209 A HA -0.021 4.302 4.320 0.004 0.000 0.218 209 A C 1.794 179.382 177.584 0.007 0.000 1.169 209 A CA 1.525 53.564 52.037 0.003 0.000 0.635 209 A CB -0.739 18.263 19.000 0.002 0.000 0.810 209 A HN 0.566 nan 8.150 nan 0.000 0.445 210 D N 0.226 120.630 120.400 0.006 0.000 2.103 210 D HA -0.068 4.574 4.640 0.004 0.000 0.199 210 D C 1.877 178.187 176.300 0.017 0.000 0.978 210 D CA 0.961 54.965 54.000 0.008 0.000 0.829 210 D CB -0.353 40.450 40.800 0.005 0.000 0.981 210 D HN 0.404 nan 8.370 nan 0.000 0.464 211 L N 0.329 121.561 121.223 0.016 0.000 2.042 211 L HA -0.131 4.212 4.340 0.004 0.000 0.210 211 L C 2.482 179.371 176.870 0.031 0.000 1.076 211 L CA 0.976 55.830 54.840 0.023 0.000 0.749 211 L CB -0.323 41.742 42.059 0.010 0.000 0.893 211 L HN -0.023 nan 8.230 nan 0.000 0.432 212 R N 0.075 120.587 120.500 0.022 0.000 2.115 212 R HA -0.069 4.273 4.340 0.004 0.000 0.230 212 R C 2.255 178.580 176.300 0.042 0.000 1.111 212 R CA 1.365 57.480 56.100 0.024 0.000 0.976 212 R CB -0.637 29.670 30.300 0.011 0.000 0.870 212 R HN 0.389 nan 8.270 nan 0.000 0.445 213 A N 0.821 123.667 122.820 0.042 0.000 1.897 213 A HA -0.111 4.211 4.320 0.004 0.000 0.215 213 A C 2.135 179.776 177.584 0.094 0.000 1.181 213 A CA 0.804 52.874 52.037 0.056 0.000 0.620 213 A CB -0.428 18.589 19.000 0.028 0.000 0.821 213 A HN 0.224 nan 8.150 nan 0.000 0.443 214 L N -0.179 121.095 121.223 0.085 0.000 2.083 214 L HA -0.034 4.309 4.340 0.004 0.000 0.209 214 L C 2.573 179.550 176.870 0.179 0.000 1.083 214 L CA 2.034 56.951 54.840 0.128 0.000 0.752 214 L CB -0.691 41.422 42.059 0.091 0.000 0.899 214 L HN 0.337 nan 8.230 nan 0.000 0.433 215 A N -0.325 122.576 122.820 0.135 0.000 1.858 215 A HA -0.248 4.075 4.320 0.004 0.000 0.216 215 A C 2.354 180.046 177.584 0.180 0.000 1.190 215 A CA 1.938 54.058 52.037 0.138 0.000 0.617 215 A CB -0.708 18.342 19.000 0.083 0.000 0.827 215 A HN 0.412 nan 8.150 nan 0.000 0.443 216 K N -0.324 120.170 120.400 0.157 0.000 2.032 216 K HA -0.242 4.080 4.320 0.004 0.000 0.209 216 K C 1.901 178.655 176.600 0.256 0.000 1.048 216 K CA 2.369 58.769 56.287 0.188 0.000 0.927 216 K CB -0.712 31.869 32.500 0.135 0.000 0.712 216 K HN 0.676 nan 8.250 nan 0.000 0.441 217 H N -0.050 119.100 119.070 0.134 0.000 2.290 217 H HA -0.050 4.508 4.556 0.004 0.000 0.298 217 H C 1.750 177.170 175.328 0.154 0.000 1.087 217 H CA 2.435 58.554 56.048 0.118 0.000 1.291 217 H CB -0.253 29.553 29.762 0.073 0.000 1.369 217 H HN 0.197 nan 8.280 nan 0.000 0.492 218 L N -0.947 120.356 121.223 0.132 0.000 2.093 218 L HA -0.176 4.166 4.340 0.004 0.000 0.208 218 L C 2.257 179.303 176.870 0.293 0.000 1.085 218 L CA 1.326 56.257 54.840 0.152 0.000 0.755 218 L CB -0.610 41.596 42.059 0.245 0.000 0.904 218 L HN 0.334 nan 8.230 nan 0.000 0.435 219 Y N 1.396 121.785 120.300 0.148 0.000 2.114 219 Y HA -0.299 4.254 4.550 0.004 0.000 0.284 219 Y C 2.385 178.402 175.900 0.195 0.000 1.143 219 Y CA 1.800 59.997 58.100 0.161 0.000 1.135 219 Y CB -0.283 38.240 38.460 0.106 0.000 0.980 219 Y HN 0.223 nan 8.280 nan 0.000 0.499 220 D N -0.886 119.588 120.400 0.122 0.000 2.123 220 D HA -0.208 4.435 4.640 0.004 0.000 0.196 220 D C 2.402 178.681 176.300 -0.035 0.000 0.992 220 D CA 1.661 55.665 54.000 0.005 0.000 0.833 220 D CB -0.612 40.228 40.800 0.067 0.000 0.954 220 D HN 0.377 nan 8.370 nan 0.000 0.455 221 S N -0.592 115.100 115.700 -0.013 0.000 2.382 221 S HA -0.213 4.260 4.470 0.004 0.000 0.228 221 S C 2.036 176.748 174.600 0.186 0.000 1.027 221 S CA 0.728 58.942 58.200 0.023 0.000 0.991 221 S CB -0.397 62.749 63.200 -0.089 0.000 0.823 221 S HN 0.316 nan 8.310 nan 0.000 0.469 222 Y N 1.898 122.277 120.300 0.131 0.000 2.181 222 Y HA -0.052 4.501 4.550 0.005 0.000 0.288 222 Y C 1.954 177.807 175.900 -0.079 0.000 1.146 222 Y CA 1.609 59.703 58.100 -0.010 0.000 1.164 222 Y CB -0.316 38.116 38.460 -0.047 0.000 0.982 222 Y HN 0.243 nan 8.280 nan 0.000 0.515 223 I N 0.685 121.183 120.570 -0.120 0.000 2.264 223 I HA -0.294 3.878 4.170 0.004 0.000 0.248 223 I C 2.076 178.083 176.117 -0.182 0.000 1.111 223 I CA 1.617 62.788 61.300 -0.213 0.000 1.382 223 I CB -1.089 36.750 38.000 -0.269 0.000 1.060 223 I HN 0.334 nan 8.210 nan 0.000 0.418 224 K N 0.311 120.618 120.400 -0.156 0.000 2.062 224 K HA -0.036 4.286 4.320 0.004 0.000 0.205 224 K C 2.262 178.714 176.600 -0.247 0.000 1.051 224 K CA 1.317 57.513 56.287 -0.153 0.000 0.941 224 K CB -0.102 32.334 32.500 -0.106 0.000 0.719 224 K HN 0.124 nan 8.250 nan 0.000 0.440 225 S N 0.307 115.781 115.700 -0.377 0.000 2.406 225 S HA 0.013 4.485 4.470 0.004 0.000 0.228 225 S C 0.071 174.050 174.600 -1.036 0.000 1.020 225 S CA 0.829 58.599 58.200 -0.718 0.000 0.965 225 S CB 0.035 62.685 63.200 -0.917 0.000 0.798 225 S HN 0.090 nan 8.310 nan 0.000 0.488 226 F N 1.554 121.296 119.950 -0.347 0.000 2.532 226 F HA 0.378 4.907 4.527 0.004 0.000 0.365 226 F C -1.630 174.000 175.800 -0.284 0.000 1.112 226 F CA -2.624 55.153 58.000 -0.372 0.000 1.082 226 F CB 1.268 39.892 39.000 -0.627 0.000 1.319 226 F HN -0.088 nan 8.300 nan 0.000 0.457 227 P HA -0.162 nan 4.420 nan 0.000 0.215 227 P C 0.725 178.019 177.300 -0.010 0.000 1.157 227 P CA 0.920 63.997 63.100 -0.039 0.000 0.863 227 P CB 0.662 32.345 31.700 -0.028 0.000 0.787 228 L N 2.633 123.863 121.223 0.011 0.000 2.404 228 L HA 0.180 4.522 4.340 0.004 0.000 0.277 228 L C 0.568 177.445 176.870 0.011 0.000 1.184 228 L CA -0.342 54.511 54.840 0.021 0.000 1.013 228 L CB -1.058 41.020 42.059 0.033 0.000 1.318 228 L HN 0.023 nan 8.230 nan 0.000 0.435 229 T N 0.070 114.637 114.554 0.022 0.000 2.726 229 T HA 0.113 4.465 4.350 0.004 0.000 0.294 229 T C 1.091 175.846 174.700 0.092 0.000 1.013 229 T CA -0.072 62.060 62.100 0.055 0.000 0.996 229 T CB 0.738 69.661 68.868 0.091 0.000 1.016 229 T HN 0.625 nan 8.240 nan 0.000 0.529 230 K N 0.029 120.517 120.400 0.147 0.000 2.116 230 K HA 0.039 4.361 4.320 0.004 0.000 0.203 230 K C 2.455 179.126 176.600 0.118 0.000 1.052 230 K CA 0.877 57.245 56.287 0.135 0.000 0.952 230 K CB -0.745 31.853 32.500 0.164 0.000 0.729 230 K HN 0.715 nan 8.250 nan 0.000 0.446 231 A N 1.830 124.727 122.820 0.130 0.000 1.877 231 A HA -0.176 4.147 4.320 0.004 0.000 0.216 231 A C 1.928 179.563 177.584 0.085 0.000 1.186 231 A CA 1.609 53.709 52.037 0.106 0.000 0.620 231 A CB -0.335 18.738 19.000 0.120 0.000 0.822 231 A HN 0.277 nan 8.150 nan 0.000 0.443 232 K N -0.465 119.985 120.400 0.083 0.000 2.057 232 K HA -0.026 4.296 4.320 0.004 0.000 0.206 232 K C 2.339 178.979 176.600 0.067 0.000 1.050 232 K CA 1.027 57.354 56.287 0.067 0.000 0.935 232 K CB -0.345 32.191 32.500 0.059 0.000 0.715 232 K HN 0.428 nan 8.250 nan 0.000 0.439 233 A N 1.734 124.599 122.820 0.075 0.000 1.940 233 A HA -0.186 4.136 4.320 0.004 0.000 0.219 233 A C 1.983 179.617 177.584 0.084 0.000 1.176 233 A CA 1.450 53.537 52.037 0.083 0.000 0.631 233 A CB -0.296 18.756 19.000 0.088 0.000 0.814 233 A HN 0.120 nan 8.150 nan 0.000 0.446 234 R N -0.296 120.251 120.500 0.078 0.000 2.148 234 R HA 0.128 4.470 4.340 0.004 0.000 0.223 234 R C 2.268 178.598 176.300 0.049 0.000 1.088 234 R CA 1.149 57.290 56.100 0.068 0.000 0.985 234 R CB -1.486 28.854 30.300 0.066 0.000 0.880 234 R HN 0.531 nan 8.270 nan 0.000 0.451 235 A N 1.238 124.086 122.820 0.047 0.000 1.877 235 A HA -0.083 4.240 4.320 0.004 0.000 0.216 235 A C 2.258 179.857 177.584 0.025 0.000 1.186 235 A CA 1.154 53.211 52.037 0.034 0.000 0.620 235 A CB -0.499 18.523 19.000 0.036 0.000 0.822 235 A HN 0.185 nan 8.150 nan 0.000 0.443 236 I N -0.314 120.276 120.570 0.034 0.000 2.286 236 I HA -0.264 3.909 4.170 0.004 0.000 0.248 236 I C 2.377 178.494 176.117 0.000 0.000 1.115 236 I CA 1.069 62.384 61.300 0.026 0.000 1.392 236 I CB -0.358 37.673 38.000 0.052 0.000 1.065 236 I HN 0.302 nan 8.210 nan 0.000 0.418 237 L N 0.278 121.511 121.223 0.016 0.000 2.027 237 L HA -0.167 4.176 4.340 0.004 0.000 0.206 237 L C 2.695 179.536 176.870 -0.048 0.000 1.074 237 L CA 1.943 56.772 54.840 -0.018 0.000 0.745 237 L CB -0.969 41.122 42.059 0.053 0.000 0.898 237 L HN 0.390 nan 8.230 nan 0.000 0.433 238 T N -3.057 111.488 114.554 -0.015 0.000 3.163 238 T HA 0.077 4.429 4.350 0.004 0.000 0.260 238 T C 1.496 176.177 174.700 -0.031 0.000 1.156 238 T CA 0.565 62.653 62.100 -0.020 0.000 1.072 238 T CB -0.056 68.812 68.868 -0.001 0.000 0.937 238 T HN 0.556 nan 8.240 nan 0.000 0.528 239 G N 1.221 109.998 108.800 -0.038 0.000 2.184 239 G HA2 -0.285 3.677 3.960 0.004 0.000 0.264 239 G HA3 -0.285 3.677 3.960 0.004 0.000 0.264 239 G C 0.210 175.099 174.900 -0.019 0.000 0.975 239 G CA 0.188 45.266 45.100 -0.038 0.000 0.642 239 G HN 0.576 nan 8.290 nan 0.000 0.536 240 K N 1.257 121.651 120.400 -0.009 0.000 2.502 240 K HA 0.563 4.885 4.320 0.004 0.000 0.244 240 K C 0.250 176.854 176.600 0.005 0.000 1.249 240 K CA 0.735 57.022 56.287 -0.001 0.000 1.193 240 K CB 0.550 33.052 32.500 0.003 0.000 1.674 240 K HN 0.286 nan 8.250 nan 0.000 0.302 241 T N -1.569 112.987 114.554 0.004 0.000 3.047 241 T HA 0.108 4.461 4.350 0.004 0.000 0.340 241 T C 0.906 175.611 174.700 0.008 0.000 1.421 241 T CA -0.501 61.605 62.100 0.010 0.000 1.090 241 T CB 0.955 69.832 68.868 0.015 0.000 1.292 241 T HN 0.390 nan 8.240 nan 0.000 0.480 242 T N 0.349 114.909 114.554 0.010 0.000 3.023 242 T HA 0.124 4.477 4.350 0.004 0.000 0.266 242 T C 0.518 175.225 174.700 0.012 0.000 1.093 242 T CA 0.376 62.482 62.100 0.009 0.000 1.129 242 T CB -0.182 68.692 68.868 0.010 0.000 0.899 242 T HN 0.588 nan 8.240 nan 0.000 0.491 243 D N 2.039 122.449 120.400 0.016 0.000 2.382 243 D HA 0.094 4.736 4.640 0.004 0.000 0.240 243 D C 0.209 176.522 176.300 0.022 0.000 1.146 243 D CA 0.017 54.029 54.000 0.020 0.000 0.897 243 D CB 0.774 41.589 40.800 0.025 0.000 1.197 243 D HN 0.348 nan 8.370 nan 0.000 0.432 244 K N 0.712 121.128 120.400 0.027 0.000 2.543 244 K HA -0.059 4.264 4.320 0.004 0.000 0.279 244 K C -0.205 176.416 176.600 0.036 0.000 1.001 244 K CA 0.273 56.579 56.287 0.032 0.000 1.088 244 K CB 0.389 32.914 32.500 0.041 0.000 0.863 244 K HN 0.199 nan 8.250 nan 0.000 0.488 245 S N 5.050 120.768 115.700 0.030 0.000 2.565 245 S HA 0.200 4.672 4.470 0.004 0.000 0.276 245 S C -2.150 172.484 174.600 0.055 0.000 1.326 245 S CA -1.133 57.081 58.200 0.022 0.000 1.045 245 S CB 0.823 64.020 63.200 -0.004 0.000 0.918 245 S HN 0.575 nan 8.310 nan 0.000 0.505 246 P HA 0.149 nan 4.420 nan 0.000 0.275 246 P C -0.628 176.764 177.300 0.154 0.000 1.227 246 P CA -0.430 62.748 63.100 0.131 0.000 0.781 246 P CB 0.321 32.113 31.700 0.153 0.000 0.906 247 F N 3.664 123.659 119.950 0.075 0.000 2.541 247 F HA 0.104 4.633 4.527 0.004 0.000 0.378 247 F C -0.118 175.752 175.800 0.117 0.000 1.068 247 F CA -0.013 58.031 58.000 0.073 0.000 1.199 247 F CB 0.405 39.430 39.000 0.042 0.000 1.091 247 F HN 0.027 nan 8.300 nan 0.000 0.555 248 V N 8.253 127.928 119.914 -0.398 0.000 2.461 248 V HA 0.158 4.281 4.120 0.004 0.000 0.275 248 V C 0.018 176.000 176.094 -0.186 0.000 1.047 248 V CA -0.501 61.747 62.300 -0.086 0.000 0.955 248 V CB 0.878 32.708 31.823 0.011 0.000 0.988 248 V HN 0.482 nan 8.190 nan 0.000 0.471 249 I N 6.564 127.145 120.570 0.017 0.000 2.307 249 I HA 0.251 4.423 4.170 0.004 0.000 0.287 249 I C 0.445 176.418 176.117 -0.239 0.000 1.054 249 I CA -0.060 61.134 61.300 -0.177 0.000 1.218 249 I CB 0.424 38.350 38.000 -0.122 0.000 1.398 249 I HN 0.708 nan 8.210 nan 0.000 0.475 250 Y N 2.477 122.613 120.300 -0.274 0.000 2.444 250 Y HA 0.506 5.059 4.550 0.004 0.000 0.249 250 Y C -0.105 175.619 175.900 -0.292 0.000 1.134 250 Y CA -0.732 57.259 58.100 -0.183 0.000 1.261 250 Y CB 0.044 38.451 38.460 -0.089 0.000 1.143 250 Y HN 0.487 nan 8.280 nan 0.000 0.523 251 D N -2.253 117.566 120.400 -0.967 0.000 2.764 251 D HA 0.058 4.701 4.640 0.004 0.000 0.293 251 D C 0.552 176.386 176.300 -0.776 0.000 1.287 251 D CA -0.614 52.963 54.000 -0.704 0.000 0.768 251 D CB 0.229 40.890 40.800 -0.232 0.000 1.288 251 D HN -0.122 nan 8.370 nan 0.000 0.426 252 M N 0.869 120.299 119.600 -0.284 0.000 2.151 252 M HA -0.180 4.302 4.480 0.004 0.000 0.256 252 M C 1.629 177.819 176.300 -0.183 0.000 1.072 252 M CA 2.080 57.306 55.300 -0.124 0.000 1.090 252 M CB -1.968 30.648 32.600 0.026 0.000 1.294 252 M HN 0.584 nan 8.290 nan 0.000 0.415 253 N N 0.217 118.817 118.700 -0.165 0.000 2.069 253 N HA -0.198 4.545 4.740 0.004 0.000 0.196 253 N C 1.669 177.088 175.510 -0.152 0.000 1.024 253 N CA 2.151 55.126 53.050 -0.125 0.000 0.869 253 N CB -0.175 38.261 38.487 -0.086 0.000 1.035 253 N HN 0.510 nan 8.380 nan 0.000 0.434 254 S N 0.458 115.956 115.700 -0.337 0.000 2.406 254 S HA -0.046 4.427 4.470 0.004 0.000 0.228 254 S C 1.876 176.460 174.600 -0.026 0.000 1.020 254 S CA 0.313 58.398 58.200 -0.191 0.000 0.965 254 S CB -0.368 62.435 63.200 -0.662 0.000 0.798 254 S HN 0.210 nan 8.310 nan 0.000 0.488 255 L N 1.773 122.862 121.223 -0.223 0.000 1.955 255 L HA 0.042 4.385 4.340 0.004 0.000 0.213 255 L C 2.598 179.428 176.870 -0.067 0.000 1.072 255 L CA 2.306 57.058 54.840 -0.148 0.000 0.755 255 L CB -0.774 41.203 42.059 -0.136 0.000 0.888 255 L HN 0.385 nan 8.230 nan 0.000 0.432 256 M N -1.502 118.076 119.600 -0.037 0.000 2.195 256 M HA -0.259 4.223 4.480 0.004 0.000 0.260 256 M C 2.102 178.369 176.300 -0.055 0.000 1.066 256 M CA 1.697 56.990 55.300 -0.012 0.000 1.089 256 M CB -0.088 32.508 32.600 -0.006 0.000 1.377 256 M HN 0.394 nan 8.290 nan 0.000 0.411 257 M N 0.097 119.661 119.600 -0.059 0.000 2.479 257 M HA -0.099 4.383 4.480 0.004 0.000 0.269 257 M C 2.099 178.201 176.300 -0.331 0.000 1.076 257 M CA 2.083 57.335 55.300 -0.080 0.000 1.086 257 M CB -2.009 30.660 32.600 0.114 0.000 1.230 257 M HN 0.354 nan 8.290 nan 0.000 0.474 258 G N -0.278 108.017 108.800 -0.842 0.000 2.843 258 G HA2 -0.168 3.795 3.960 0.004 0.000 0.205 258 G HA3 -0.168 3.795 3.960 0.004 0.000 0.205 258 G C 1.239 175.748 174.900 -0.653 0.000 1.160 258 G CA 0.559 44.734 45.100 -1.542 0.000 0.819 258 G HN 0.717 nan 8.290 nan 0.000 0.516 259 E N 0.244 120.251 120.200 -0.322 0.000 2.160 259 E HA -0.207 4.145 4.350 0.004 0.000 0.195 259 E C 1.786 178.325 176.600 -0.101 0.000 0.991 259 E CA 1.363 57.697 56.400 -0.111 0.000 0.810 259 E CB -0.044 29.659 29.700 0.005 0.000 0.742 259 E HN 0.454 nan 8.360 nan 0.000 0.466 260 D N 0.585 120.896 120.400 -0.149 0.000 2.081 260 D HA -0.208 4.435 4.640 0.004 0.000 0.194 260 D C 2.002 178.263 176.300 -0.065 0.000 0.986 260 D CA 2.395 56.336 54.000 -0.097 0.000 0.837 260 D CB -0.074 40.670 40.800 -0.093 0.000 0.985 260 D HN 0.264 nan 8.370 nan 0.000 0.448 261 K N -0.217 120.115 120.400 -0.113 0.000 2.283 261 K HA -0.092 4.231 4.320 0.004 0.000 0.202 261 K C 1.984 178.566 176.600 -0.029 0.000 1.048 261 K CA 0.777 57.031 56.287 -0.056 0.000 0.948 261 K CB -0.223 32.239 32.500 -0.063 0.000 0.742 261 K HN 0.188 nan 8.250 nan 0.000 0.458 262 I N 1.796 122.318 120.570 -0.081 0.000 3.111 262 I HA -0.066 4.107 4.170 0.004 0.000 0.272 262 I C -0.182 175.956 176.117 0.035 0.000 1.268 262 I CA 0.752 62.033 61.300 -0.032 0.000 1.467 262 I CB -0.316 37.623 38.000 -0.101 0.000 1.087 262 I HN 0.225 nan 8.210 nan 0.000 0.467 263 K N -1.028 119.412 120.400 0.067 0.000 3.162 263 K HA -0.263 4.059 4.320 0.004 0.000 0.268 263 K C 0.705 177.381 176.600 0.127 0.000 1.062 263 K CA 0.293 56.680 56.287 0.167 0.000 0.769 263 K CB -2.139 30.500 32.500 0.233 0.000 1.274 263 K HN 0.224 nan 8.250 nan 0.000 0.478 264 F N 0.886 120.757 119.950 -0.131 0.000 2.789 264 F HA 0.075 4.604 4.527 0.004 0.000 0.300 264 F C 1.484 177.157 175.800 -0.212 0.000 1.132 264 F CA 0.437 58.348 58.000 -0.149 0.000 1.404 264 F CB 0.253 39.188 39.000 -0.110 0.000 1.114 264 F HN 0.038 nan 8.300 nan 0.000 0.584 265 K N -1.324 118.912 120.400 -0.273 0.000 2.323 265 K HA 0.010 4.333 4.320 0.004 0.000 0.197 265 K C 1.385 177.703 176.600 -0.470 0.000 1.043 265 K CA 0.511 56.537 56.287 -0.435 0.000 0.997 265 K CB -0.053 32.163 32.500 -0.473 0.000 0.807 265 K HN 0.291 nan 8.250 nan 0.000 0.497 266 H N 0.626 119.604 119.070 -0.153 0.000 2.544 266 H HA 0.085 4.644 4.556 0.004 0.000 0.269 266 H C 1.663 176.775 175.328 -0.360 0.000 0.970 266 H CA 0.750 56.689 56.048 -0.182 0.000 1.219 266 H CB 0.299 29.980 29.762 -0.136 0.000 1.421 266 H HN 0.253 nan 8.280 nan 0.000 0.555 267 I N -1.200 119.127 120.570 -0.405 0.000 3.816 267 I HA 0.358 4.530 4.170 0.004 0.000 0.334 267 I C -0.676 175.230 176.117 -0.350 0.000 1.551 267 I CA -0.058 60.779 61.300 -0.772 0.000 1.153 267 I CB 0.601 38.027 38.000 -0.956 0.000 1.197 267 I HN -0.214 nan 8.210 nan 0.000 0.439 268 T N 1.319 115.706 114.554 -0.277 0.000 2.933 268 T HA 0.482 4.835 4.350 0.004 0.000 0.305 268 T C -2.484 172.125 174.700 -0.151 0.000 1.092 268 T CA -0.723 61.229 62.100 -0.248 0.000 1.008 268 T CB 2.273 70.829 68.868 -0.520 0.000 1.102 268 T HN -0.026 nan 8.240 nan 0.000 0.469 269 P HA 0.144 nan 4.420 nan 0.000 0.273 269 P C 1.076 178.324 177.300 -0.087 0.000 1.258 269 P CA -0.590 62.477 63.100 -0.055 0.000 0.802 269 P CB 0.425 32.123 31.700 -0.002 0.000 1.040 270 L N -0.568 120.609 121.223 -0.076 0.000 2.051 270 L HA -0.184 4.159 4.340 0.004 0.000 0.214 270 L C 1.151 177.983 176.870 -0.063 0.000 1.076 270 L CA 1.920 56.718 54.840 -0.069 0.000 0.758 270 L CB -0.883 41.145 42.059 -0.053 0.000 0.890 270 L HN 0.437 nan 8.230 nan 0.000 0.433 277 V N 2.341 122.249 119.914 -0.011 0.000 2.230 277 V HA -0.413 3.709 4.120 0.004 0.000 0.256 277 V C 2.158 178.224 176.094 -0.046 0.000 1.064 277 V CA 4.187 66.508 62.300 0.034 0.000 1.050 277 V CB -1.039 30.827 31.823 0.072 0.000 0.666 277 V HN 0.992 nan 8.190 nan 0.000 0.457 278 A N 0.076 122.769 122.820 -0.212 0.000 1.896 278 A HA -0.261 4.062 4.320 0.004 0.000 0.220 278 A C 2.186 179.460 177.584 -0.517 0.000 1.206 278 A CA 2.729 54.478 52.037 -0.480 0.000 0.647 278 A CB -0.804 17.668 19.000 -0.881 0.000 0.828 278 A HN 0.648 nan 8.150 nan 0.000 0.455 279 I N -0.648 119.633 120.570 -0.482 0.000 2.163 279 I HA -0.236 3.936 4.170 0.004 0.000 0.243 279 I C 2.582 178.752 176.117 0.089 0.000 1.085 279 I CA 2.069 63.279 61.300 -0.150 0.000 1.347 279 I CB -1.339 36.617 38.000 -0.074 0.000 1.044 279 I HN 0.458 nan 8.210 nan 0.000 0.408 280 R N 0.875 121.406 120.500 0.051 0.000 2.096 280 R HA -0.119 4.224 4.340 0.004 0.000 0.235 280 R C 2.334 178.810 176.300 0.293 0.000 1.127 280 R CA 1.200 57.352 56.100 0.088 0.000 0.968 280 R CB -0.059 30.247 30.300 0.011 0.000 0.861 280 R HN 0.325 nan 8.270 nan 0.000 0.440 281 I N -0.128 120.643 120.570 0.336 0.000 2.286 281 I HA -0.235 3.937 4.170 0.004 0.000 0.245 281 I C 2.101 178.345 176.117 0.212 0.000 1.104 281 I CA 0.772 62.260 61.300 0.314 0.000 1.397 281 I CB -0.387 37.692 38.000 0.132 0.000 1.072 281 I HN 0.139 nan 8.210 nan 0.000 0.417 282 F N 2.198 122.197 119.950 0.081 0.000 2.126 282 F HA -0.284 4.245 4.527 0.004 0.000 0.299 282 F C 2.560 178.356 175.800 -0.007 0.000 1.096 282 F CA 1.839 59.866 58.000 0.044 0.000 1.255 282 F CB -0.433 38.680 39.000 0.187 0.000 0.997 282 F HN 0.060 nan 8.300 nan 0.000 0.479 283 Q N -0.197 119.575 119.800 -0.046 0.000 2.124 283 Q HA -0.109 4.234 4.340 0.004 0.000 0.202 283 Q C 2.563 178.448 176.000 -0.192 0.000 0.977 283 Q CA 1.311 57.000 55.803 -0.190 0.000 0.850 283 Q CB -0.839 27.892 28.738 -0.012 0.000 0.901 283 Q HN 0.595 nan 8.270 nan 0.000 0.429 284 G N 0.358 109.161 108.800 0.005 0.000 2.440 284 G HA2 -0.279 3.683 3.960 0.004 0.000 0.218 284 G HA3 -0.279 3.683 3.960 0.004 0.000 0.218 284 G C 1.465 176.356 174.900 -0.015 0.000 1.154 284 G CA 0.975 46.127 45.100 0.087 0.000 0.767 284 G HN 0.374 nan 8.290 nan 0.000 0.552 285 C N 0.125 119.348 119.300 -0.128 0.000 2.413 285 C HA -0.073 4.389 4.460 0.004 0.000 0.276 285 C C 3.026 177.866 174.990 -0.249 0.000 1.236 285 C CA 1.052 59.964 59.018 -0.177 0.000 1.735 285 C CB -0.619 26.972 27.740 -0.248 0.000 2.031 285 C HN 0.440 nan 8.230 nan 0.000 0.474 286 Q N -0.124 119.382 119.800 -0.490 0.000 2.061 286 Q HA -0.187 4.156 4.340 0.004 0.000 0.204 286 Q C 1.952 177.720 176.000 -0.387 0.000 0.984 286 Q CA 1.606 57.060 55.803 -0.583 0.000 0.846 286 Q CB -0.995 27.107 28.738 -1.059 0.000 0.902 286 Q HN 0.765 nan 8.270 nan 0.000 0.421 287 F N 2.042 121.718 119.950 -0.458 0.000 2.095 287 F HA -0.206 4.323 4.527 0.004 0.000 0.298 287 F C 2.425 178.213 175.800 -0.021 0.000 1.104 287 F CA 1.623 59.575 58.000 -0.080 0.000 1.232 287 F CB -0.147 38.855 39.000 0.005 0.000 0.987 287 F HN -0.002 nan 8.300 nan 0.000 0.475 288 R N 0.486 121.169 120.500 0.305 0.000 2.096 288 R HA -0.113 4.229 4.340 0.004 0.000 0.235 288 R C 2.174 178.491 176.300 0.028 0.000 1.127 288 R CA 1.717 57.934 56.100 0.196 0.000 0.968 288 R CB -0.973 29.400 30.300 0.123 0.000 0.861 288 R HN 0.334 nan 8.270 nan 0.000 0.440 289 S N 0.212 115.890 115.700 -0.037 0.000 2.356 289 S HA -0.095 4.377 4.470 0.004 0.000 0.223 289 S C 2.013 176.562 174.600 -0.084 0.000 1.032 289 S CA 1.397 59.545 58.200 -0.086 0.000 1.005 289 S CB -0.218 62.920 63.200 -0.103 0.000 0.867 289 S HN 0.165 nan 8.310 nan 0.000 0.449 290 V N 1.908 121.781 119.914 -0.067 0.000 2.392 290 V HA -0.198 3.924 4.120 0.004 0.000 0.249 290 V C 2.318 178.338 176.094 -0.123 0.000 1.059 290 V CA 1.699 63.953 62.300 -0.076 0.000 1.051 290 V CB -0.650 31.157 31.823 -0.027 0.000 0.658 290 V HN 0.501 nan 8.190 nan 0.000 0.455 291 E N 0.039 120.150 120.200 -0.148 0.000 2.077 291 E HA -0.210 4.142 4.350 0.004 0.000 0.193 291 E C 2.358 178.930 176.600 -0.047 0.000 0.989 291 E CA 1.287 57.620 56.400 -0.111 0.000 0.800 291 E CB -0.323 29.349 29.700 -0.047 0.000 0.746 291 E HN 0.617 nan 8.360 nan 0.000 0.452 292 A N 1.048 123.851 122.820 -0.028 0.000 1.883 292 A HA -0.179 4.143 4.320 0.004 0.000 0.217 292 A C 2.533 180.116 177.584 -0.002 0.000 1.186 292 A CA 1.399 53.441 52.037 0.008 0.000 0.624 292 A CB -0.872 18.099 19.000 -0.049 0.000 0.822 292 A HN 0.128 nan 8.150 nan 0.000 0.444 293 V N 0.192 120.069 119.914 -0.061 0.000 2.324 293 V HA -0.325 3.797 4.120 0.004 0.000 0.250 293 V C 2.788 178.855 176.094 -0.045 0.000 1.060 293 V CA 2.272 64.530 62.300 -0.069 0.000 1.042 293 V CB -0.779 30.986 31.823 -0.096 0.000 0.650 293 V HN 0.571 nan 8.190 nan 0.000 0.450 294 Q N -0.222 119.544 119.800 -0.056 0.000 2.119 294 Q HA -0.186 4.156 4.340 0.004 0.000 0.201 294 Q C 2.205 178.160 176.000 -0.074 0.000 0.972 294 Q CA 1.610 57.375 55.803 -0.063 0.000 0.847 294 Q CB -0.373 28.319 28.738 -0.077 0.000 0.903 294 Q HN 0.755 nan 8.270 nan 0.000 0.433 295 E N 0.273 120.428 120.200 -0.074 0.000 2.072 295 E HA -0.115 4.237 4.350 0.004 0.000 0.191 295 E C 2.142 178.648 176.600 -0.156 0.000 0.985 295 E CA 0.788 57.070 56.400 -0.197 0.000 0.801 295 E CB -0.178 29.406 29.700 -0.193 0.000 0.750 295 E HN 0.320 nan 8.360 nan 0.000 0.452 296 I N 1.201 121.824 120.570 0.088 0.000 2.226 296 I HA -0.237 3.936 4.170 0.004 0.000 0.245 296 I C 2.389 178.547 176.117 0.068 0.000 1.100 296 I CA 1.143 62.559 61.300 0.193 0.000 1.374 296 I CB -0.409 37.668 38.000 0.128 0.000 1.057 296 I HN 0.061 nan 8.210 nan 0.000 0.413 297 T N -0.326 114.224 114.554 -0.005 0.000 2.833 297 T HA -0.200 4.152 4.350 0.004 0.000 0.269 297 T C 1.793 176.460 174.700 -0.055 0.000 1.054 297 T CA 1.428 63.507 62.100 -0.035 0.000 1.135 297 T CB -0.154 68.703 68.868 -0.019 0.000 0.869 297 T HN 0.266 nan 8.240 nan 0.000 0.466 298 E N 0.015 120.178 120.200 -0.062 0.000 2.158 298 E HA -0.018 4.335 4.350 0.004 0.000 0.191 298 E C 1.668 178.225 176.600 -0.072 0.000 0.982 298 E CA 0.485 56.841 56.400 -0.073 0.000 0.823 298 E CB -0.288 29.349 29.700 -0.105 0.000 0.766 298 E HN 0.587 nan 8.360 nan 0.000 0.468 299 Y N 0.307 120.492 120.300 -0.191 0.000 2.293 299 Y HA -0.073 4.480 4.550 0.004 0.000 0.291 299 Y C 1.918 177.720 175.900 -0.163 0.000 1.137 299 Y CA 1.429 59.438 58.100 -0.151 0.000 1.202 299 Y CB -0.576 37.848 38.460 -0.060 0.000 0.990 299 Y HN 0.101 nan 8.280 nan 0.000 0.537 300 A N 0.438 123.077 122.820 -0.303 0.000 1.883 300 A HA -0.227 4.095 4.320 0.004 0.000 0.217 300 A C 2.130 179.357 177.584 -0.595 0.000 1.186 300 A CA 2.034 53.646 52.037 -0.708 0.000 0.624 300 A CB -0.605 17.786 19.000 -1.014 0.000 0.822 300 A HN 0.371 nan 8.150 nan 0.000 0.444 301 K N 0.744 120.996 120.400 -0.248 0.000 2.160 301 K HA -0.133 4.189 4.320 0.004 0.000 0.206 301 K C 2.192 178.774 176.600 -0.029 0.000 1.047 301 K CA 1.643 57.928 56.287 -0.003 0.000 0.930 301 K CB -0.444 32.067 32.500 0.018 0.000 0.720 301 K HN 0.681 nan 8.250 nan 0.000 0.450 302 S N -0.187 115.418 115.700 -0.159 0.000 2.561 302 S HA 0.050 4.522 4.470 0.004 0.000 0.225 302 S C 0.677 175.246 174.600 -0.051 0.000 0.977 302 S CA -0.121 58.013 58.200 -0.110 0.000 0.926 302 S CB -0.427 62.617 63.200 -0.259 0.000 0.769 302 S HN 0.142 nan 8.310 nan 0.000 0.533 303 I N 3.158 123.634 120.570 -0.157 0.000 2.379 303 I HA 0.261 4.433 4.170 0.004 0.000 0.290 303 I C -2.461 173.710 176.117 0.090 0.000 1.063 303 I CA -2.472 58.796 61.300 -0.053 0.000 1.351 303 I CB 0.502 38.427 38.000 -0.125 0.000 1.410 303 I HN -0.049 nan 8.210 nan 0.000 0.505 304 P HA -0.055 nan 4.420 nan 0.000 0.253 304 P C 0.884 178.231 177.300 0.078 0.000 1.159 304 P CA 0.980 64.117 63.100 0.062 0.000 0.779 304 P CB 0.320 32.029 31.700 0.015 0.000 0.745 305 G N 2.888 111.734 108.800 0.076 0.000 2.232 305 G HA2 -0.369 3.594 3.960 0.004 0.000 0.226 305 G HA3 -0.369 3.594 3.960 0.004 0.000 0.226 305 G C 0.837 175.777 174.900 0.067 0.000 0.996 305 G CA 0.103 45.237 45.100 0.057 0.000 0.626 305 G HN 0.472 nan 8.290 nan 0.000 0.509 306 F N 2.289 122.235 119.950 -0.006 0.000 2.069 306 F HA -0.093 4.436 4.527 0.004 0.000 0.298 306 F C 2.812 178.609 175.800 -0.005 0.000 1.113 306 F CA 3.464 61.460 58.000 -0.007 0.000 1.214 306 F CB -0.370 38.620 39.000 -0.018 0.000 0.978 306 F HN 0.511 nan 8.300 nan 0.000 0.474 307 V N -1.110 118.843 119.914 0.064 0.000 2.759 307 V HA -0.192 3.931 4.120 0.004 0.000 0.256 307 V C 1.659 177.702 176.094 -0.084 0.000 1.080 307 V CA 2.018 64.308 62.300 -0.017 0.000 1.101 307 V CB -1.072 30.793 31.823 0.070 0.000 0.698 307 V HN 0.383 nan 8.190 nan 0.000 0.477 308 N N 0.818 119.478 118.700 -0.067 0.000 2.515 308 N HA 0.182 4.925 4.740 0.004 0.000 0.185 308 N C 0.651 176.103 175.510 -0.098 0.000 1.109 308 N CA 0.426 53.438 53.050 -0.062 0.000 0.903 308 N CB -0.197 38.271 38.487 -0.032 0.000 0.969 308 N HN 0.503 nan 8.380 nan 0.000 0.450 309 L N 0.564 121.683 121.223 -0.173 0.000 2.475 309 L HA 0.110 4.453 4.340 0.004 0.000 0.253 309 L C 1.071 177.845 176.870 -0.160 0.000 1.198 309 L CA -0.550 54.182 54.840 -0.181 0.000 0.814 309 L CB 0.443 42.334 42.059 -0.280 0.000 1.134 309 L HN 0.047 nan 8.230 nan 0.000 0.478 310 D N 0.448 120.776 120.400 -0.120 0.000 2.525 310 D HA -0.081 4.561 4.640 0.004 0.000 0.235 310 D C 0.889 177.123 176.300 -0.110 0.000 1.137 310 D CA -0.272 53.674 54.000 -0.090 0.000 0.868 310 D CB 1.077 41.838 40.800 -0.065 0.000 1.180 310 D HN 0.295 nan 8.370 nan 0.000 0.465 311 L N 5.045 126.219 121.223 -0.081 0.000 2.079 311 L HA -0.216 4.127 4.340 0.004 0.000 0.210 311 L C 2.169 179.008 176.870 -0.053 0.000 1.081 311 L CA 1.397 56.194 54.840 -0.071 0.000 0.752 311 L CB -0.814 41.221 42.059 -0.041 0.000 0.896 311 L HN 0.532 nan 8.230 nan 0.000 0.433 312 N N -0.434 118.244 118.700 -0.036 0.000 2.120 312 N HA -0.171 4.571 4.740 0.004 0.000 0.188 312 N C 1.330 176.834 175.510 -0.009 0.000 1.024 312 N CA 1.468 54.511 53.050 -0.013 0.000 0.852 312 N CB -0.223 38.260 38.487 -0.006 0.000 1.003 312 N HN 0.377 nan 8.380 nan 0.000 0.424 313 D N 1.312 121.687 120.400 -0.040 0.000 2.178 313 D HA -0.099 4.544 4.640 0.004 0.000 0.202 313 D C 1.995 178.272 176.300 -0.039 0.000 0.974 313 D CA 0.770 54.748 54.000 -0.037 0.000 0.841 313 D CB -0.174 40.586 40.800 -0.068 0.000 0.953 313 D HN 0.382 nan 8.370 nan 0.000 0.478 314 Q N 0.111 119.837 119.800 -0.123 0.000 2.050 314 Q HA -0.097 4.246 4.340 0.004 0.000 0.202 314 Q C 2.359 178.430 176.000 0.120 0.000 0.980 314 Q CA 0.903 56.633 55.803 -0.122 0.000 0.840 314 Q CB 0.014 28.599 28.738 -0.256 0.000 0.898 314 Q HN 0.160 nan 8.270 nan 0.000 0.424 315 V N 0.491 120.447 119.914 0.069 0.000 2.343 315 V HA -0.261 3.861 4.120 0.004 0.000 0.247 315 V C 2.193 178.359 176.094 0.120 0.000 1.051 315 V CA 2.159 64.511 62.300 0.087 0.000 1.036 315 V CB -0.785 31.069 31.823 0.053 0.000 0.654 315 V HN 0.438 nan 8.190 nan 0.000 0.451 316 T N 0.481 115.112 114.554 0.129 0.000 2.674 316 T HA -0.131 4.222 4.350 0.004 0.000 0.265 316 T C 1.910 176.768 174.700 0.263 0.000 1.039 316 T CA 1.609 63.836 62.100 0.211 0.000 1.150 316 T CB -0.335 68.621 68.868 0.146 0.000 0.864 316 T HN 0.283 nan 8.240 nan 0.000 0.427 317 L N 0.412 121.754 121.223 0.198 0.000 2.043 317 L HA -0.120 4.223 4.340 0.004 0.000 0.212 317 L C 2.530 179.528 176.870 0.212 0.000 1.075 317 L CA 1.300 56.270 54.840 0.217 0.000 0.752 317 L CB -0.660 41.559 42.059 0.268 0.000 0.891 317 L HN 0.268 nan 8.230 nan 0.000 0.432 318 L N -0.264 121.079 121.223 0.200 0.000 2.044 318 L HA -0.210 4.132 4.340 0.004 0.000 0.205 318 L C 2.744 179.643 176.870 0.048 0.000 1.075 318 L CA 1.273 56.181 54.840 0.112 0.000 0.747 318 L CB -0.532 41.593 42.059 0.110 0.000 0.903 318 L HN 0.269 nan 8.230 nan 0.000 0.435 319 K N 0.069 120.498 120.400 0.048 0.000 2.074 319 K HA -0.245 4.077 4.320 0.004 0.000 0.209 319 K C 1.912 178.417 176.600 -0.158 0.000 1.048 319 K CA 1.977 58.213 56.287 -0.084 0.000 0.926 319 K CB -0.242 32.184 32.500 -0.124 0.000 0.713 319 K HN 0.227 nan 8.250 nan 0.000 0.444 320 Y N -0.678 119.660 120.300 0.063 0.000 2.511 320 Y HA 0.163 4.716 4.550 0.005 0.000 0.279 320 Y C 2.164 178.106 175.900 0.070 0.000 1.157 320 Y CA 0.599 58.752 58.100 0.089 0.000 1.300 320 Y CB 0.482 38.985 38.460 0.070 0.000 1.052 320 Y HN 0.240 nan 8.280 nan 0.000 0.529 321 G N -0.520 108.361 108.800 0.135 0.000 2.576 321 G HA2 -0.089 3.873 3.960 0.004 0.000 0.210 321 G HA3 -0.089 3.873 3.960 0.004 0.000 0.210 321 G C 1.690 176.573 174.900 -0.029 0.000 1.143 321 G CA 0.744 45.882 45.100 0.062 0.000 0.819 321 G HN 0.261 nan 8.290 nan 0.000 0.534 322 V N -0.608 119.244 119.914 -0.104 0.000 2.277 322 V HA -0.358 3.764 4.120 0.004 0.000 0.253 322 V C 2.400 178.320 176.094 -0.290 0.000 1.067 322 V CA 2.480 64.652 62.300 -0.214 0.000 1.047 322 V CB -1.362 30.286 31.823 -0.292 0.000 0.649 322 V HN 0.398 nan 8.190 nan 0.000 0.447 323 H N 0.852 119.834 119.070 -0.146 0.000 2.319 323 H HA -0.141 4.418 4.556 0.004 0.000 0.299 323 H C 2.463 177.625 175.328 -0.277 0.000 1.092 323 H CA 2.346 58.252 56.048 -0.238 0.000 1.302 323 H CB -0.296 29.444 29.762 -0.036 0.000 1.373 323 H HN 0.621 nan 8.280 nan 0.000 0.497 324 E N 0.289 120.493 120.200 0.007 0.000 2.110 324 E HA -0.111 4.242 4.350 0.004 0.000 0.193 324 E C 2.347 178.873 176.600 -0.124 0.000 0.988 324 E CA 0.853 57.234 56.400 -0.032 0.000 0.804 324 E CB -0.005 29.683 29.700 -0.020 0.000 0.745 324 E HN 0.425 nan 8.360 nan 0.000 0.458 325 I N 0.598 121.074 120.570 -0.158 0.000 2.439 325 I HA -0.195 3.977 4.170 0.004 0.000 0.251 325 I C 2.211 178.185 176.117 -0.238 0.000 1.139 325 I CA 0.608 61.803 61.300 -0.176 0.000 1.438 325 I CB -0.126 37.790 38.000 -0.139 0.000 1.085 325 I HN 0.109 nan 8.210 nan 0.000 0.427 326 I N 0.164 120.523 120.570 -0.352 0.000 2.142 326 I HA -0.325 3.847 4.170 0.004 0.000 0.240 326 I C 2.442 178.315 176.117 -0.407 0.000 1.078 326 I CA 1.795 62.828 61.300 -0.446 0.000 1.343 326 I CB -0.430 37.180 38.000 -0.649 0.000 1.046 326 I HN 0.138 nan 8.210 nan 0.000 0.405 327 Y N 0.651 120.854 120.300 -0.162 0.000 2.352 327 Y HA -0.177 4.375 4.550 0.004 0.000 0.292 327 Y C 2.806 178.621 175.900 -0.141 0.000 1.136 327 Y CA 1.042 59.030 58.100 -0.187 0.000 1.227 327 Y CB -1.601 36.683 38.460 -0.292 0.000 0.991 327 Y HN 0.139 nan 8.280 nan 0.000 0.545 328 T N 0.016 114.541 114.554 -0.049 0.000 2.701 328 T HA -0.191 4.162 4.350 0.004 0.000 0.263 328 T C 2.013 176.679 174.700 -0.058 0.000 1.040 328 T CA 1.687 63.738 62.100 -0.082 0.000 1.147 328 T CB -0.311 68.557 68.868 -0.000 0.000 0.865 328 T HN 0.279 nan 8.240 nan 0.000 0.426 329 M N 0.318 119.865 119.600 -0.088 0.000 2.132 329 M HA 0.008 4.491 4.480 0.004 0.000 0.263 329 M C 2.302 178.566 176.300 -0.061 0.000 1.065 329 M CA 1.093 56.330 55.300 -0.106 0.000 1.122 329 M CB -0.531 31.899 32.600 -0.283 0.000 1.365 329 M HN 0.148 nan 8.290 nan 0.000 0.411 330 L N 1.081 122.267 121.223 -0.063 0.000 2.129 330 L HA -0.129 4.213 4.340 0.004 0.000 0.212 330 L C 2.513 179.383 176.870 0.000 0.000 1.087 330 L CA 1.957 56.780 54.840 -0.029 0.000 0.757 330 L CB -0.826 41.231 42.059 -0.003 0.000 0.896 330 L HN 0.231 nan 8.230 nan 0.000 0.434 331 A N -1.951 120.888 122.820 0.031 0.000 2.070 331 A HA -0.149 4.174 4.320 0.004 0.000 0.220 331 A C 2.349 179.992 177.584 0.099 0.000 1.159 331 A CA 1.676 53.752 52.037 0.064 0.000 0.656 331 A CB -0.671 18.371 19.000 0.069 0.000 0.800 331 A HN 0.515 nan 8.150 nan 0.000 0.453 332 S N -0.346 115.411 115.700 0.095 0.000 2.453 332 S HA 0.040 4.513 4.470 0.004 0.000 0.231 332 S C 1.230 175.889 174.600 0.098 0.000 1.005 332 S CA 0.918 59.185 58.200 0.112 0.000 0.949 332 S CB -0.227 63.036 63.200 0.105 0.000 0.774 332 S HN 0.564 nan 8.310 nan 0.000 0.510 333 L N 0.179 121.448 121.223 0.077 0.000 2.700 333 L HA 0.384 4.726 4.340 0.004 0.000 0.234 333 L C 0.043 176.992 176.870 0.131 0.000 1.156 333 L CA 0.017 54.916 54.840 0.098 0.000 0.946 333 L CB -0.313 41.786 42.059 0.067 0.000 1.216 333 L HN 0.203 nan 8.230 nan 0.000 0.493 334 M N 0.478 120.151 119.600 0.123 0.000 2.602 334 M HA 0.390 4.872 4.480 0.004 0.000 0.312 334 M C -0.767 175.677 176.300 0.241 0.000 1.181 334 M CA -0.543 54.861 55.300 0.174 0.000 0.910 334 M CB 2.262 34.868 32.600 0.010 0.000 1.723 334 M HN 0.057 nan 8.290 nan 0.000 0.459 335 N N -0.098 118.811 118.700 0.350 0.000 2.697 335 N HA 0.348 5.090 4.740 0.004 0.000 0.272 335 N C -0.327 175.385 175.510 0.338 0.000 1.381 335 N CA -1.138 52.081 53.050 0.282 0.000 0.797 335 N CB 0.553 39.183 38.487 0.239 0.000 1.523 335 N HN 0.625 nan 8.380 nan 0.000 0.518 336 K N -1.263 119.269 120.400 0.220 0.000 2.362 336 K HA -0.136 4.186 4.320 0.004 0.000 0.202 336 K C -0.466 176.157 176.600 0.039 0.000 1.045 336 K CA 1.577 57.957 56.287 0.155 0.000 0.936 336 K CB -0.247 32.305 32.500 0.087 0.000 0.747 336 K HN 0.498 nan 8.250 nan 0.000 0.467 337 D N 0.345 120.815 120.400 0.118 0.000 2.392 337 D HA 0.135 4.777 4.640 0.004 0.000 0.206 337 D C 0.919 177.237 176.300 0.030 0.000 1.046 337 D CA 0.835 54.873 54.000 0.064 0.000 0.865 337 D CB 1.097 42.004 40.800 0.179 0.000 0.969 337 D HN 0.440 nan 8.370 nan 0.000 0.509 338 G N 0.008 108.934 108.800 0.210 0.000 2.321 338 G HA2 0.336 4.298 3.960 0.004 0.000 0.296 338 G HA3 0.336 4.298 3.960 0.004 0.000 0.296 338 G C -2.128 172.834 174.900 0.104 0.000 1.287 338 G CA -0.372 44.728 45.100 -0.000 0.000 0.846 338 G HN 0.033 nan 8.290 nan 0.000 0.508 339 V N 0.459 120.212 119.914 -0.270 0.000 2.656 339 V HA 0.705 4.827 4.120 0.004 0.000 0.307 339 V C -0.107 175.896 176.094 -0.153 0.000 1.051 339 V CA -0.913 61.325 62.300 -0.104 0.000 0.893 339 V CB 1.395 33.190 31.823 -0.048 0.000 0.999 339 V HN 0.776 nan 8.190 nan 0.000 0.426 340 L N 7.160 128.466 121.223 0.138 0.000 2.453 340 L HA 0.414 4.756 4.340 0.004 0.000 0.272 340 L C 0.167 177.097 176.870 0.100 0.000 1.182 340 L CA 0.267 55.239 54.840 0.220 0.000 0.858 340 L CB 0.782 42.979 42.059 0.229 0.000 1.120 340 L HN 0.688 nan 8.230 nan 0.000 0.474 341 I N -1.334 119.297 120.570 0.102 0.000 3.108 341 I HA 0.486 4.658 4.170 0.004 0.000 0.312 341 I C 0.187 176.349 176.117 0.075 0.000 1.095 341 I CA -0.943 60.395 61.300 0.063 0.000 1.000 341 I CB 2.021 40.038 38.000 0.028 0.000 1.229 341 I HN 0.547 nan 8.210 nan 0.000 0.454 342 S N 2.025 117.762 115.700 0.060 0.000 3.484 342 S HA -0.174 4.299 4.470 0.004 0.000 0.384 342 S C 0.419 175.060 174.600 0.067 0.000 0.932 342 S CA 1.363 59.601 58.200 0.063 0.000 1.293 342 S CB -1.444 61.791 63.200 0.059 0.000 0.919 342 S HN 0.991 nan 8.310 nan 0.000 0.540 343 E N -1.768 118.471 120.200 0.065 0.000 3.370 343 E HA -0.239 4.113 4.350 0.004 0.000 0.291 343 E C 1.061 177.701 176.600 0.068 0.000 0.916 343 E CA 1.930 58.366 56.400 0.059 0.000 0.981 343 E CB -1.632 28.098 29.700 0.049 0.000 1.498 343 E HN 1.743 nan 8.360 nan 0.000 0.452 344 G N -1.141 107.710 108.800 0.085 0.000 2.179 344 G HA2 -0.325 3.637 3.960 0.004 0.000 0.220 344 G HA3 -0.325 3.637 3.960 0.004 0.000 0.220 344 G C 0.712 175.678 174.900 0.110 0.000 0.990 344 G CA 0.236 45.398 45.100 0.102 0.000 0.646 344 G HN 0.159 nan 8.290 nan 0.000 0.517 345 Q N 0.377 120.238 119.800 0.102 0.000 2.436 345 Q HA 0.256 4.599 4.340 0.004 0.000 0.209 345 Q C 1.377 177.471 176.000 0.157 0.000 0.965 345 Q CA 1.303 57.172 55.803 0.110 0.000 0.910 345 Q CB 0.359 29.147 28.738 0.084 0.000 0.980 345 Q HN 0.922 nan 8.270 nan 0.000 0.491 346 G N -0.580 108.322 108.800 0.170 0.000 2.798 346 G HA2 0.581 4.544 3.960 0.004 0.000 0.286 346 G HA3 0.581 4.544 3.960 0.004 0.000 0.286 346 G C -1.859 173.215 174.900 0.290 0.000 1.389 346 G CA -0.614 44.622 45.100 0.226 0.000 0.894 346 G HN 0.065 nan 8.290 nan 0.000 0.488 347 F N 0.501 120.516 119.950 0.109 0.000 3.240 347 F HA 0.515 5.045 4.527 0.004 0.000 0.370 347 F C -0.621 175.247 175.800 0.113 0.000 1.271 347 F CA -0.788 57.272 58.000 0.100 0.000 1.224 347 F CB 1.634 40.679 39.000 0.076 0.000 1.624 347 F HN 0.455 nan 8.300 nan 0.000 0.658 348 M N 6.154 125.585 119.600 -0.282 0.000 2.108 348 M HA 0.323 4.805 4.480 0.004 0.000 0.354 348 M C 0.149 176.281 176.300 -0.281 0.000 1.229 348 M CA -0.301 54.931 55.300 -0.113 0.000 1.081 348 M CB 0.996 33.608 32.600 0.020 0.000 1.606 348 M HN 0.733 nan 8.290 nan 0.000 0.467 349 T N 1.379 115.906 114.554 -0.045 0.000 2.898 349 T HA 0.196 4.548 4.350 0.004 0.000 0.301 349 T C 1.007 175.704 174.700 -0.006 0.000 1.049 349 T CA -0.459 61.633 62.100 -0.014 0.000 1.095 349 T CB 1.059 70.030 68.868 0.171 0.000 0.976 349 T HN 0.921 nan 8.240 nan 0.000 0.539 350 R N 0.595 120.981 120.500 -0.189 0.000 2.091 350 R HA -0.124 4.218 4.340 0.004 0.000 0.238 350 R C 2.072 178.276 176.300 -0.161 0.000 1.136 350 R CA 1.419 57.258 56.100 -0.435 0.000 0.959 350 R CB -0.170 29.586 30.300 -0.907 0.000 0.856 350 R HN 0.723 nan 8.270 nan 0.000 0.437 351 E N 0.013 120.183 120.200 -0.050 0.000 2.106 351 E HA -0.180 4.172 4.350 0.004 0.000 0.192 351 E C 1.597 178.264 176.600 0.111 0.000 0.984 351 E CA 0.858 57.274 56.400 0.027 0.000 0.806 351 E CB -0.375 29.359 29.700 0.056 0.000 0.750 351 E HN 0.299 nan 8.360 nan 0.000 0.458 352 F N 1.366 121.320 119.950 0.008 0.000 2.102 352 F HA -0.152 4.377 4.527 0.004 0.000 0.298 352 F C 2.062 177.881 175.800 0.031 0.000 1.105 352 F CA 1.173 59.185 58.000 0.020 0.000 1.239 352 F CB -0.542 38.464 39.000 0.011 0.000 0.991 352 F HN -0.063 nan 8.300 nan 0.000 0.474 353 L N 0.193 121.304 121.223 -0.187 0.000 2.083 353 L HA -0.207 4.136 4.340 0.004 0.000 0.209 353 L C 2.546 179.361 176.870 -0.091 0.000 1.083 353 L CA 1.830 56.540 54.840 -0.217 0.000 0.752 353 L CB -0.719 41.349 42.059 0.016 0.000 0.899 353 L HN 0.111 nan 8.230 nan 0.000 0.433 354 K N 0.049 120.431 120.400 -0.031 0.000 2.217 354 K HA -0.129 4.194 4.320 0.004 0.000 0.202 354 K C 2.210 178.808 176.600 -0.004 0.000 1.051 354 K CA 1.247 57.535 56.287 0.002 0.000 0.952 354 K CB 0.051 32.550 32.500 -0.002 0.000 0.736 354 K HN 0.305 nan 8.250 nan 0.000 0.453 355 S N 0.254 115.943 115.700 -0.018 0.000 2.522 355 S HA 0.030 4.503 4.470 0.004 0.000 0.227 355 S C 0.767 175.354 174.600 -0.022 0.000 0.986 355 S CA -0.229 57.976 58.200 0.008 0.000 0.929 355 S CB -0.437 62.805 63.200 0.071 0.000 0.769 355 S HN 0.173 nan 8.310 nan 0.000 0.529 356 L N 2.806 123.975 121.223 -0.089 0.000 2.499 356 L HA 0.157 4.500 4.340 0.004 0.000 0.281 356 L C 1.183 178.067 176.870 0.024 0.000 1.234 356 L CA -0.506 54.288 54.840 -0.077 0.000 0.839 356 L CB 0.306 42.307 42.059 -0.096 0.000 1.104 356 L HN 0.443 nan 8.230 nan 0.000 0.500 357 R N 2.041 122.560 120.500 0.031 0.000 2.827 357 R HA 0.159 4.502 4.340 0.004 0.000 0.269 357 R C -0.702 175.698 176.300 0.168 0.000 1.048 357 R CA -0.701 55.442 56.100 0.073 0.000 1.173 357 R CB 0.331 30.657 30.300 0.043 0.000 1.070 357 R HN 0.274 nan 8.270 nan 0.000 0.498 358 K N 1.812 122.288 120.400 0.128 0.000 2.295 358 K HA 0.118 4.440 4.320 0.004 0.000 0.270 358 K C -1.619 175.092 176.600 0.185 0.000 1.011 358 K CA -2.267 54.089 56.287 0.115 0.000 0.953 358 K CB 0.608 33.130 32.500 0.038 0.000 0.956 358 K HN 0.574 nan 8.250 nan 0.000 0.477 359 P HA 0.052 nan 4.420 nan 0.000 0.255 359 P C 0.713 177.982 177.300 -0.052 0.000 1.248 359 P CA 0.268 63.310 63.100 -0.097 0.000 0.807 359 P CB 0.156 31.699 31.700 -0.261 0.000 1.150 360 F N 1.679 121.695 119.950 0.108 0.000 2.184 360 F HA -0.108 4.421 4.527 0.004 0.000 0.301 360 F C 2.531 178.447 175.800 0.193 0.000 1.076 360 F CA 1.894 60.040 58.000 0.243 0.000 1.295 360 F CB -1.700 37.360 39.000 0.100 0.000 1.026 360 F HN 0.029 nan 8.300 nan 0.000 0.494 361 G N -1.075 107.866 108.800 0.235 0.000 2.679 361 G HA2 -0.122 3.841 3.960 0.004 0.000 0.212 361 G HA3 -0.122 3.841 3.960 0.004 0.000 0.212 361 G C 1.069 176.026 174.900 0.095 0.000 1.137 361 G CA 0.620 45.797 45.100 0.130 0.000 0.787 361 G HN 0.292 nan 8.290 nan 0.000 0.534 362 D N -0.444 119.983 120.400 0.045 0.000 2.349 362 D HA 0.092 4.734 4.640 0.004 0.000 0.214 362 D C 1.403 177.669 176.300 -0.058 0.000 1.063 362 D CA -0.273 53.701 54.000 -0.043 0.000 0.847 362 D CB 0.144 40.854 40.800 -0.151 0.000 0.933 362 D HN 0.243 nan 8.370 nan 0.000 0.513 363 F N 0.964 120.928 119.950 0.024 0.000 2.060 363 F HA -0.028 4.501 4.527 0.004 0.000 0.295 363 F C 2.478 178.310 175.800 0.053 0.000 1.120 363 F CA 1.054 59.088 58.000 0.056 0.000 1.205 363 F CB -0.145 38.923 39.000 0.114 0.000 0.986 363 F HN -0.137 nan 8.300 nan 0.000 0.470 364 M N -0.497 119.281 119.600 0.297 0.000 2.388 364 M HA -0.062 4.420 4.480 0.004 0.000 0.265 364 M C 1.935 178.383 176.300 0.247 0.000 1.088 364 M CA 0.861 56.285 55.300 0.206 0.000 1.134 364 M CB -0.025 32.722 32.600 0.245 0.000 1.384 364 M HN -0.034 nan 8.290 nan 0.000 0.447 365 E N 0.819 121.164 120.200 0.243 0.000 2.070 365 E HA -0.170 4.182 4.350 0.004 0.000 0.197 365 E C -0.886 175.827 176.600 0.188 0.000 1.004 365 E CA 2.051 58.597 56.400 0.242 0.000 0.805 365 E CB -1.411 28.361 29.700 0.121 0.000 0.744 365 E HN 0.331 nan 8.360 nan 0.000 0.451 366 P HA -0.142 nan 4.420 nan 0.000 0.216 366 P C 0.827 178.149 177.300 0.037 0.000 1.153 366 P CA 1.861 64.981 63.100 0.033 0.000 0.858 366 P CB 0.022 31.695 31.700 -0.044 0.000 0.789 367 K N -1.763 118.610 120.400 -0.045 0.000 2.147 367 K HA -0.093 4.230 4.320 0.004 0.000 0.205 367 K C 1.752 178.337 176.600 -0.026 0.000 1.049 367 K CA 1.279 57.499 56.287 -0.112 0.000 0.936 367 K CB -0.932 31.405 32.500 -0.272 0.000 0.722 367 K HN 0.104 nan 8.250 nan 0.000 0.446 368 F N 1.277 121.275 119.950 0.080 0.000 2.163 368 F HA -0.074 4.456 4.527 0.004 0.000 0.297 368 F C 1.967 177.823 175.800 0.093 0.000 1.094 368 F CA 1.208 59.259 58.000 0.085 0.000 1.290 368 F CB -0.167 38.868 39.000 0.059 0.000 1.017 368 F HN 0.083 nan 8.300 nan 0.000 0.483 369 E N -0.592 119.771 120.200 0.272 0.000 2.085 369 E HA -0.263 4.090 4.350 0.004 0.000 0.194 369 E C 2.072 178.781 176.600 0.181 0.000 0.994 369 E CA 1.519 58.032 56.400 0.188 0.000 0.801 369 E CB -0.480 29.308 29.700 0.146 0.000 0.743 369 E HN 0.406 nan 8.360 nan 0.000 0.453 370 F N 1.693 121.673 119.950 0.051 0.000 2.051 370 F HA -0.164 4.365 4.527 0.004 0.000 0.296 370 F C 2.307 178.165 175.800 0.096 0.000 1.122 370 F CA 1.525 59.552 58.000 0.046 0.000 1.201 370 F CB -0.594 38.392 39.000 -0.023 0.000 0.978 370 F HN -0.059 nan 8.300 nan 0.000 0.472 371 A N 0.274 123.120 122.820 0.044 0.000 1.892 371 A HA -0.213 4.109 4.320 0.004 0.000 0.218 371 A C 2.341 179.926 177.584 0.002 0.000 1.188 371 A CA 2.488 54.513 52.037 -0.019 0.000 0.631 371 A CB -1.562 17.472 19.000 0.056 0.000 0.822 371 A HN 0.335 nan 8.150 nan 0.000 0.447 372 V N -0.057 119.898 119.914 0.069 0.000 2.332 372 V HA -0.296 3.827 4.120 0.004 0.000 0.248 372 V C 2.518 178.608 176.094 -0.006 0.000 1.055 372 V CA 2.485 64.824 62.300 0.065 0.000 1.038 372 V CB -0.619 31.265 31.823 0.102 0.000 0.651 372 V HN 0.559 nan 8.190 nan 0.000 0.450 373 K N -1.266 119.106 120.400 -0.046 0.000 2.062 373 K HA -0.106 4.217 4.320 0.004 0.000 0.205 373 K C 2.095 178.601 176.600 -0.158 0.000 1.051 373 K CA 1.405 57.642 56.287 -0.084 0.000 0.941 373 K CB -0.265 32.198 32.500 -0.061 0.000 0.719 373 K HN 0.412 nan 8.250 nan 0.000 0.440 374 F N 2.926 122.604 119.950 -0.453 0.000 2.102 374 F HA -0.183 4.347 4.527 0.004 0.000 0.298 374 F C 1.681 177.314 175.800 -0.278 0.000 1.105 374 F CA 1.452 59.151 58.000 -0.501 0.000 1.239 374 F CB -0.120 38.365 39.000 -0.858 0.000 0.991 374 F HN 0.038 nan 8.300 nan 0.000 0.474 375 N N 0.588 119.252 118.700 -0.061 0.000 2.453 375 N HA -0.082 4.660 4.740 0.004 0.000 0.183 375 N C 1.837 177.272 175.510 -0.125 0.000 1.041 375 N CA 0.969 53.978 53.050 -0.068 0.000 0.900 375 N CB -0.577 37.931 38.487 0.036 0.000 0.961 375 N HN 0.396 nan 8.380 nan 0.000 0.443 376 A N 0.833 123.569 122.820 -0.140 0.000 2.015 376 A HA -0.002 4.321 4.320 0.004 0.000 0.219 376 A C 2.157 179.637 177.584 -0.175 0.000 1.163 376 A CA 0.566 52.531 52.037 -0.120 0.000 0.646 376 A CB -0.515 18.426 19.000 -0.099 0.000 0.806 376 A HN 0.221 nan 8.150 nan 0.000 0.448 377 L N -0.874 120.173 121.223 -0.294 0.000 2.362 377 L HA -0.087 4.256 4.340 0.004 0.000 0.219 377 L C 0.340 177.027 176.870 -0.305 0.000 1.134 377 L CA 0.451 55.073 54.840 -0.364 0.000 0.807 377 L CB -0.518 41.180 42.059 -0.602 0.000 0.927 377 L HN 0.365 nan 8.230 nan 0.000 0.447 378 E N 0.841 120.912 120.200 -0.215 0.000 2.297 378 E HA -0.215 4.137 4.350 0.004 0.000 0.228 378 E C -0.250 176.308 176.600 -0.070 0.000 1.213 378 E CA 0.554 56.895 56.400 -0.098 0.000 0.712 378 E CB -1.640 28.043 29.700 -0.029 0.000 1.202 378 E HN 0.443 nan 8.360 nan 0.000 0.376 379 L N 0.935 122.054 121.223 -0.174 0.000 2.418 379 L HA 0.220 4.563 4.340 0.004 0.000 0.265 379 L C 1.024 177.914 176.870 0.032 0.000 1.143 379 L CA -0.336 54.432 54.840 -0.119 0.000 0.809 379 L CB 0.531 42.430 42.059 -0.267 0.000 1.124 379 L HN 0.077 nan 8.230 nan 0.000 0.456 380 D N -1.247 119.213 120.400 0.100 0.000 2.449 380 D HA 0.139 4.781 4.640 0.004 0.000 0.250 380 D C 0.247 176.613 176.300 0.110 0.000 1.050 380 D CA -0.681 53.382 54.000 0.104 0.000 1.024 380 D CB 0.692 41.543 40.800 0.085 0.000 1.218 380 D HN 0.361 nan 8.370 nan 0.000 0.566 381 D N -0.469 120.037 120.400 0.177 0.000 2.190 381 D HA -0.190 4.452 4.640 0.004 0.000 0.200 381 D C 1.826 178.217 176.300 0.152 0.000 0.992 381 D CA 1.998 56.130 54.000 0.220 0.000 0.854 381 D CB -0.105 40.995 40.800 0.500 0.000 0.936 381 D HN 0.512 nan 8.370 nan 0.000 0.462 382 S N 0.503 116.299 115.700 0.161 0.000 2.406 382 S HA -0.118 4.355 4.470 0.004 0.000 0.228 382 S C 1.487 176.115 174.600 0.046 0.000 1.020 382 S CA 0.760 58.990 58.200 0.050 0.000 0.965 382 S CB 0.091 63.138 63.200 -0.255 0.000 0.798 382 S HN 0.086 nan 8.310 nan 0.000 0.488 383 D N 1.973 122.406 120.400 0.054 0.000 2.110 383 D HA 0.082 4.724 4.640 0.004 0.000 0.202 383 D C 2.092 178.437 176.300 0.076 0.000 0.975 383 D CA 0.881 54.926 54.000 0.076 0.000 0.839 383 D CB -0.437 40.405 40.800 0.071 0.000 0.996 383 D HN 0.345 nan 8.370 nan 0.000 0.464 384 L N 1.226 122.464 121.223 0.026 0.000 2.081 384 L HA -0.210 4.133 4.340 0.004 0.000 0.212 384 L C 2.620 179.425 176.870 -0.108 0.000 1.080 384 L CA 1.066 55.932 54.840 0.044 0.000 0.754 384 L CB -0.440 41.619 42.059 -0.000 0.000 0.893 384 L HN -0.025 nan 8.230 nan 0.000 0.433 385 A N 0.734 123.336 122.820 -0.362 0.000 1.851 385 A HA -0.230 4.093 4.320 0.004 0.000 0.216 385 A C 2.160 179.811 177.584 0.111 0.000 1.195 385 A CA 2.030 53.890 52.037 -0.294 0.000 0.622 385 A CB -0.771 18.154 19.000 -0.126 0.000 0.831 385 A HN 0.399 nan 8.150 nan 0.000 0.444 386 I N -1.942 118.720 120.570 0.153 0.000 2.286 386 I HA -0.196 3.977 4.170 0.004 0.000 0.248 386 I C 2.374 178.638 176.117 0.245 0.000 1.115 386 I CA 1.440 62.863 61.300 0.205 0.000 1.392 386 I CB -0.472 37.640 38.000 0.187 0.000 1.065 386 I HN 0.399 nan 8.210 nan 0.000 0.418 387 F N 2.290 122.302 119.950 0.103 0.000 2.095 387 F HA -0.234 4.295 4.527 0.003 0.000 0.298 387 F C 2.366 178.239 175.800 0.122 0.000 1.104 387 F CA 1.520 59.592 58.000 0.121 0.000 1.232 387 F CB -0.260 38.821 39.000 0.134 0.000 0.987 387 F HN -0.124 nan 8.300 nan 0.000 0.475 388 I N 0.963 121.528 120.570 -0.008 0.000 2.127 388 I HA -0.326 3.847 4.170 0.004 0.000 0.241 388 I C 2.795 178.913 176.117 0.002 0.000 1.075 388 I CA 1.608 62.854 61.300 -0.091 0.000 1.334 388 I CB -2.170 35.852 38.000 0.037 0.000 1.040 388 I HN 0.253 nan 8.210 nan 0.000 0.405 389 A N 0.774 123.696 122.820 0.169 0.000 1.892 389 A HA -0.188 4.135 4.320 0.004 0.000 0.218 389 A C 2.577 180.194 177.584 0.055 0.000 1.188 389 A CA 2.198 54.319 52.037 0.140 0.000 0.631 389 A CB -1.141 17.952 19.000 0.155 0.000 0.822 389 A HN 0.260 nan 8.150 nan 0.000 0.447 390 V N 0.279 120.219 119.914 0.042 0.000 2.282 390 V HA -0.329 3.794 4.120 0.004 0.000 0.249 390 V C 2.439 178.513 176.094 -0.033 0.000 1.057 390 V CA 2.268 64.587 62.300 0.032 0.000 1.032 390 V CB -0.693 31.175 31.823 0.076 0.000 0.645 390 V HN 0.600 nan 8.190 nan 0.000 0.447 391 I N -0.528 119.948 120.570 -0.156 0.000 2.226 391 I HA -0.267 3.906 4.170 0.004 0.000 0.245 391 I C 2.257 178.351 176.117 -0.039 0.000 1.100 391 I CA 1.825 63.035 61.300 -0.151 0.000 1.374 391 I CB -0.363 37.468 38.000 -0.281 0.000 1.057 391 I HN 0.254 nan 8.210 nan 0.000 0.413 392 I N 0.328 120.890 120.570 -0.013 0.000 2.226 392 I HA -0.227 3.945 4.170 0.004 0.000 0.245 392 I C 1.113 177.290 176.117 0.100 0.000 1.100 392 I CA 0.859 62.183 61.300 0.039 0.000 1.374 392 I CB -0.187 37.812 38.000 -0.003 0.000 1.057 392 I HN 0.153 nan 8.210 nan 0.000 0.413 393 L N 1.980 123.259 121.223 0.094 0.000 2.672 393 L HA 0.159 4.502 4.340 0.004 0.000 0.238 393 L C 0.080 176.996 176.870 0.078 0.000 1.392 393 L CA 0.626 55.536 54.840 0.117 0.000 1.238 393 L CB -1.113 41.017 42.059 0.119 0.000 1.548 393 L HN 0.055 nan 8.230 nan 0.000 0.423 394 S N 0.194 115.934 115.700 0.067 0.000 2.420 394 S HA 0.354 4.827 4.470 0.004 0.000 0.313 394 S C 1.312 175.931 174.600 0.033 0.000 1.079 394 S CA -0.455 57.771 58.200 0.043 0.000 1.104 394 S CB 1.538 64.758 63.200 0.034 0.000 0.969 394 S HN 0.620 nan 8.310 nan 0.000 0.471 395 G N 1.755 110.571 108.800 0.026 0.000 3.061 395 G HA2 -0.033 3.929 3.960 0.004 0.000 0.208 395 G HA3 -0.033 3.929 3.960 0.004 0.000 0.208 395 G C 0.627 175.523 174.900 -0.008 0.000 1.175 395 G CA -0.074 45.033 45.100 0.012 0.000 0.812 395 G HN 0.803 nan 8.290 nan 0.000 0.523 396 D N -0.344 120.047 120.400 -0.016 0.000 2.501 396 D HA 0.063 4.705 4.640 0.004 0.000 0.226 396 D C 0.145 176.396 176.300 -0.082 0.000 1.198 396 D CA -0.528 53.450 54.000 -0.036 0.000 0.830 396 D CB 0.476 41.264 40.800 -0.021 0.000 1.014 396 D HN -0.055 nan 8.370 nan 0.000 0.496 397 R N 1.749 122.186 120.500 -0.105 0.000 2.438 397 R HA 0.337 4.680 4.340 0.004 0.000 0.287 397 R C -2.405 173.720 176.300 -0.290 0.000 1.077 397 R CA -1.860 54.094 56.100 -0.242 0.000 1.034 397 R CB -0.196 29.988 30.300 -0.193 0.000 0.993 397 R HN 0.077 nan 8.270 nan 0.000 0.459 398 P HA 0.022 nan 4.420 nan 0.000 0.265 398 P C 0.650 177.832 177.300 -0.196 0.000 1.193 398 P CA 0.713 63.635 63.100 -0.296 0.000 0.765 398 P CB 0.458 31.957 31.700 -0.335 0.000 0.823 399 G N 1.684 110.430 108.800 -0.091 0.000 2.159 399 G HA2 -0.244 3.719 3.960 0.004 0.000 0.256 399 G HA3 -0.244 3.719 3.960 0.004 0.000 0.256 399 G C -0.013 174.872 174.900 -0.026 0.000 0.977 399 G CA -0.398 44.681 45.100 -0.037 0.000 0.652 399 G HN 0.458 nan 8.290 nan 0.000 0.531 400 L N 0.174 121.373 121.223 -0.040 0.000 2.426 400 L HA 0.359 4.701 4.340 0.004 0.000 0.271 400 L C 1.984 178.841 176.870 -0.021 0.000 1.169 400 L CA -0.449 54.376 54.840 -0.025 0.000 0.836 400 L CB 0.771 42.814 42.059 -0.028 0.000 1.112 400 L HN 0.093 nan 8.230 nan 0.000 0.465 401 L N 1.854 123.066 121.223 -0.018 0.000 2.298 401 L HA 0.103 4.445 4.340 0.004 0.000 0.209 401 L C 0.570 177.429 176.870 -0.018 0.000 1.084 401 L CA 0.525 55.355 54.840 -0.017 0.000 0.816 401 L CB -0.022 42.027 42.059 -0.017 0.000 0.967 401 L HN 0.627 nan 8.230 nan 0.000 0.460 402 N N -0.869 117.818 118.700 -0.021 0.000 2.690 402 N HA 0.147 4.889 4.740 0.004 0.000 0.255 402 N C 0.293 175.792 175.510 -0.017 0.000 1.195 402 N CA -0.114 52.924 53.050 -0.019 0.000 0.790 402 N CB 1.169 39.642 38.487 -0.023 0.000 1.216 402 N HN -0.229 nan 8.380 nan 0.000 0.528 403 V N 2.561 122.468 119.914 -0.012 0.000 2.759 403 V HA -0.159 3.963 4.120 0.004 0.000 0.256 403 V C 2.408 178.502 176.094 -0.000 0.000 1.080 403 V CA 1.397 63.693 62.300 -0.006 0.000 1.101 403 V CB -0.482 31.338 31.823 -0.006 0.000 0.698 403 V HN 0.615 nan 8.190 nan 0.000 0.477 404 K N 1.136 121.534 120.400 -0.002 0.000 1.987 404 K HA -0.197 4.125 4.320 0.004 0.000 0.216 404 K C 0.040 176.643 176.600 0.005 0.000 1.051 404 K CA 2.303 58.591 56.287 0.002 0.000 0.942 404 K CB -1.229 31.271 32.500 -0.001 0.000 0.722 404 K HN 0.434 nan 8.250 nan 0.000 0.444 405 P HA -0.162 nan 4.420 nan 0.000 0.217 405 P C 1.581 178.887 177.300 0.011 0.000 1.150 405 P CA 1.485 64.585 63.100 0.000 0.000 0.832 405 P CB -0.107 31.584 31.700 -0.014 0.000 0.787 406 I N 0.450 121.025 120.570 0.009 0.000 2.142 406 I HA -0.208 3.964 4.170 0.004 0.000 0.240 406 I C 2.550 178.692 176.117 0.041 0.000 1.078 406 I CA 1.625 62.941 61.300 0.027 0.000 1.343 406 I CB -0.700 37.312 38.000 0.021 0.000 1.046 406 I HN -0.035 nan 8.210 nan 0.000 0.405 407 E N 0.462 120.681 120.200 0.032 0.000 2.208 407 E HA -0.187 4.165 4.350 0.004 0.000 0.193 407 E C 1.563 178.188 176.600 0.041 0.000 0.988 407 E CA 0.761 57.184 56.400 0.038 0.000 0.828 407 E CB -0.062 29.656 29.700 0.030 0.000 0.763 407 E HN 0.486 nan 8.360 nan 0.000 0.478 408 D N 0.835 121.255 120.400 0.034 0.000 2.144 408 D HA -0.114 4.528 4.640 0.004 0.000 0.199 408 D C 1.981 178.307 176.300 0.043 0.000 0.984 408 D CA 0.855 54.875 54.000 0.033 0.000 0.834 408 D CB 0.034 40.848 40.800 0.023 0.000 0.955 408 D HN 0.229 nan 8.370 nan 0.000 0.465 409 I N 0.673 121.273 120.570 0.050 0.000 2.353 409 I HA -0.209 3.964 4.170 0.004 0.000 0.248 409 I C 2.624 178.786 176.117 0.075 0.000 1.119 409 I CA 0.645 61.983 61.300 0.064 0.000 1.417 409 I CB -0.173 37.875 38.000 0.079 0.000 1.078 409 I HN -0.040 nan 8.210 nan 0.000 0.421 410 Q N 0.826 120.672 119.800 0.076 0.000 2.124 410 Q HA -0.286 4.057 4.340 0.004 0.000 0.202 410 Q C 1.976 178.033 176.000 0.095 0.000 0.977 410 Q CA 1.872 57.727 55.803 0.087 0.000 0.850 410 Q CB -0.103 28.682 28.738 0.079 0.000 0.901 410 Q HN 0.475 nan 8.270 nan 0.000 0.429 411 D N -0.134 120.315 120.400 0.081 0.000 2.123 411 D HA -0.214 4.429 4.640 0.004 0.000 0.196 411 D C 1.482 177.829 176.300 0.078 0.000 0.992 411 D CA 1.017 55.066 54.000 0.081 0.000 0.833 411 D CB -0.026 40.810 40.800 0.061 0.000 0.954 411 D HN 0.276 nan 8.370 nan 0.000 0.455 412 N N 0.334 119.074 118.700 0.068 0.000 2.120 412 N HA -0.098 4.645 4.740 0.004 0.000 0.188 412 N C 2.271 177.827 175.510 0.078 0.000 1.024 412 N CA 0.531 53.618 53.050 0.061 0.000 0.852 412 N CB -0.261 38.258 38.487 0.054 0.000 1.003 412 N HN 0.331 nan 8.380 nan 0.000 0.424 413 L N 0.760 122.040 121.223 0.096 0.000 2.093 413 L HA -0.081 4.262 4.340 0.004 0.000 0.208 413 L C 2.283 179.243 176.870 0.150 0.000 1.085 413 L CA 0.588 55.499 54.840 0.119 0.000 0.755 413 L CB -0.333 41.799 42.059 0.121 0.000 0.904 413 L HN 0.112 nan 8.230 nan 0.000 0.435 414 L N -0.841 120.482 121.223 0.167 0.000 2.093 414 L HA -0.219 4.124 4.340 0.004 0.000 0.208 414 L C 2.633 179.591 176.870 0.146 0.000 1.085 414 L CA 1.246 56.238 54.840 0.252 0.000 0.755 414 L CB -0.381 41.846 42.059 0.280 0.000 0.904 414 L HN 0.317 nan 8.230 nan 0.000 0.435 415 Q N -0.501 119.337 119.800 0.064 0.000 2.083 415 Q HA -0.125 4.217 4.340 0.004 0.000 0.198 415 Q C 2.468 178.451 176.000 -0.027 0.000 0.969 415 Q CA 1.391 57.179 55.803 -0.024 0.000 0.838 415 Q CB -0.212 28.523 28.738 -0.005 0.000 0.900 415 Q HN 0.542 nan 8.270 nan 0.000 0.436 416 A N 0.849 123.688 122.820 0.032 0.000 1.902 416 A HA -0.182 4.141 4.320 0.004 0.000 0.217 416 A C 2.034 179.649 177.584 0.052 0.000 1.181 416 A CA 1.175 53.238 52.037 0.043 0.000 0.623 416 A CB -0.616 18.429 19.000 0.075 0.000 0.818 416 A HN 0.358 nan 8.150 nan 0.000 0.443 417 L N 0.053 121.338 121.223 0.103 0.000 2.046 417 L HA -0.136 4.207 4.340 0.004 0.000 0.208 417 L C 2.252 179.162 176.870 0.067 0.000 1.077 417 L CA 2.708 57.644 54.840 0.161 0.000 0.747 417 L CB -0.600 41.651 42.059 0.320 0.000 0.896 417 L HN 0.605 nan 8.230 nan 0.000 0.432 418 E N -0.952 119.147 120.200 -0.167 0.000 2.072 418 E HA -0.244 4.108 4.350 0.004 0.000 0.191 418 E C 2.152 178.614 176.600 -0.230 0.000 0.985 418 E CA 1.252 57.347 56.400 -0.508 0.000 0.801 418 E CB -0.206 28.831 29.700 -1.106 0.000 0.750 418 E HN 0.432 nan 8.360 nan 0.000 0.452 419 L N 1.158 122.297 121.223 -0.141 0.000 2.141 419 L HA -0.147 4.196 4.340 0.004 0.000 0.209 419 L C 2.326 179.176 176.870 -0.033 0.000 1.094 419 L CA 1.837 56.631 54.840 -0.078 0.000 0.763 419 L CB -0.568 41.459 42.059 -0.053 0.000 0.908 419 L HN 0.156 nan 8.230 nan 0.000 0.437 420 Q N -0.385 119.412 119.800 -0.005 0.000 2.079 420 Q HA -0.148 4.195 4.340 0.004 0.000 0.200 420 Q C 2.045 178.083 176.000 0.064 0.000 0.974 420 Q CA 2.031 57.850 55.803 0.027 0.000 0.840 420 Q CB -0.466 28.304 28.738 0.054 0.000 0.898 420 Q HN 0.605 nan 8.270 nan 0.000 0.430 421 L N -0.103 121.168 121.223 0.080 0.000 2.093 421 L HA -0.119 4.223 4.340 0.004 0.000 0.208 421 L C 2.407 179.348 176.870 0.119 0.000 1.085 421 L CA 1.353 56.283 54.840 0.149 0.000 0.755 421 L CB -0.392 41.727 42.059 0.101 0.000 0.904 421 L HN 0.196 nan 8.230 nan 0.000 0.435 422 K N 0.200 120.618 120.400 0.030 0.000 2.057 422 K HA -0.131 4.192 4.320 0.004 0.000 0.207 422 K C 2.093 178.696 176.600 0.005 0.000 1.049 422 K CA 1.163 57.456 56.287 0.010 0.000 0.931 422 K CB -0.136 32.344 32.500 -0.033 0.000 0.714 422 K HN 0.250 nan 8.250 nan 0.000 0.440 423 L N 0.485 121.702 121.223 -0.010 0.000 2.109 423 L HA -0.121 4.221 4.340 0.004 0.000 0.207 423 L C 2.047 178.877 176.870 -0.067 0.000 1.086 423 L CA 0.935 55.756 54.840 -0.033 0.000 0.760 423 L CB -0.277 41.760 42.059 -0.036 0.000 0.910 423 L HN 0.184 nan 8.230 nan 0.000 0.437 424 N N -1.323 117.325 118.700 -0.086 0.000 2.422 424 N HA -0.076 4.667 4.740 0.004 0.000 0.181 424 N C 0.299 175.487 175.510 -0.536 0.000 1.080 424 N CA 0.581 53.471 53.050 -0.267 0.000 0.893 424 N CB 0.352 38.685 38.487 -0.256 0.000 0.973 424 N HN 0.258 nan 8.380 nan 0.000 0.456 425 H N -1.066 117.983 119.070 -0.035 0.000 2.597 425 H HA 0.186 4.744 4.556 0.004 0.000 0.225 425 H C -1.921 173.389 175.328 -0.029 0.000 1.422 425 H CA -1.058 54.969 56.048 -0.035 0.000 1.335 425 H CB 1.264 31.002 29.762 -0.041 0.000 1.783 425 H HN 0.271 nan 8.280 nan 0.000 0.513 426 P HA -0.168 nan 4.420 nan 0.000 0.215 426 P C 1.070 178.383 177.300 0.021 0.000 1.153 426 P CA 1.210 64.319 63.100 0.015 0.000 0.853 426 P CB 0.546 32.239 31.700 -0.011 0.000 0.788 427 E N 0.055 120.268 120.200 0.022 0.000 2.478 427 E HA 0.026 4.379 4.350 0.004 0.000 0.198 427 E C 0.390 177.003 176.600 0.022 0.000 1.046 427 E CA 0.509 56.919 56.400 0.017 0.000 0.870 427 E CB -0.262 29.445 29.700 0.011 0.000 0.818 427 E HN 0.241 nan 8.360 nan 0.000 0.527 428 S N 1.154 116.878 115.700 0.040 0.000 2.420 428 S HA 0.206 4.679 4.470 0.004 0.000 0.313 428 S C -0.137 174.472 174.600 0.015 0.000 1.079 428 S CA -0.388 57.825 58.200 0.021 0.000 1.104 428 S CB 1.542 64.751 63.200 0.015 0.000 0.969 428 S HN -0.003 nan 8.310 nan 0.000 0.471 429 S N 2.952 118.655 115.700 0.006 0.000 2.523 429 S HA 0.164 4.636 4.470 0.004 0.000 0.275 429 S C 0.470 175.078 174.600 0.014 0.000 1.281 429 S CA -0.174 58.034 58.200 0.012 0.000 1.050 429 S CB 0.092 63.297 63.200 0.009 0.000 0.937 429 S HN 0.661 nan 8.310 nan 0.000 0.492 430 Q N 1.648 121.471 119.800 0.039 0.000 2.468 430 Q HA -0.201 4.141 4.340 0.004 0.000 0.256 430 Q C 0.664 176.686 176.000 0.037 0.000 0.984 430 Q CA 0.690 56.528 55.803 0.059 0.000 1.110 430 Q CB -2.142 26.617 28.738 0.035 0.000 1.527 430 Q HN 0.779 nan 8.270 nan 0.000 0.535 431 L N -0.422 120.810 121.223 0.015 0.000 2.081 431 L HA -0.142 4.201 4.340 0.004 0.000 0.212 431 L C 1.849 178.717 176.870 -0.003 0.000 1.080 431 L CA 2.389 57.197 54.840 -0.054 0.000 0.754 431 L CB -0.623 41.368 42.059 -0.114 0.000 0.893 431 L HN 0.369 nan 8.230 nan 0.000 0.433 432 F N 0.380 120.287 119.950 -0.072 0.000 2.043 432 F HA -0.263 4.266 4.527 0.003 0.000 0.297 432 F C 2.336 178.125 175.800 -0.018 0.000 1.121 432 F CA 1.928 59.906 58.000 -0.036 0.000 1.199 432 F CB -0.986 38.011 39.000 -0.004 0.000 0.968 432 F HN 0.155 nan 8.300 nan 0.000 0.478 433 A N 0.314 123.098 122.820 -0.060 0.000 1.883 433 A HA -0.235 4.088 4.320 0.004 0.000 0.217 433 A C 2.253 179.754 177.584 -0.139 0.000 1.186 433 A CA 2.088 54.029 52.037 -0.159 0.000 0.624 433 A CB -0.821 18.166 19.000 -0.022 0.000 0.822 433 A HN 0.504 nan 8.150 nan 0.000 0.444 434 K N -0.467 119.878 120.400 -0.091 0.000 2.074 434 K HA -0.099 4.224 4.320 0.004 0.000 0.209 434 K C 1.977 178.508 176.600 -0.116 0.000 1.048 434 K CA 1.398 57.630 56.287 -0.093 0.000 0.926 434 K CB -0.389 32.048 32.500 -0.105 0.000 0.713 434 K HN 0.472 nan 8.250 nan 0.000 0.444 435 L N 1.182 122.302 121.223 -0.171 0.000 2.027 435 L HA -0.171 4.171 4.340 0.004 0.000 0.206 435 L C 2.178 179.009 176.870 -0.065 0.000 1.074 435 L CA 1.309 56.025 54.840 -0.207 0.000 0.745 435 L CB -0.240 41.652 42.059 -0.278 0.000 0.898 435 L HN 0.267 nan 8.230 nan 0.000 0.433 436 L N -0.663 120.481 121.223 -0.133 0.000 2.127 436 L HA -0.285 4.057 4.340 0.004 0.000 0.211 436 L C 2.611 179.497 176.870 0.027 0.000 1.089 436 L CA 1.315 56.116 54.840 -0.065 0.000 0.757 436 L CB -0.530 41.378 42.059 -0.252 0.000 0.899 436 L HN 0.419 nan 8.230 nan 0.000 0.434 437 Q N -0.285 119.517 119.800 0.003 0.000 2.124 437 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 437 Q C 2.139 178.214 176.000 0.125 0.000 0.977 437 Q CA 0.983 56.813 55.803 0.045 0.000 0.850 437 Q CB 0.015 28.765 28.738 0.021 0.000 0.901 437 Q HN 0.297 nan 8.270 nan 0.000 0.429 438 K N 0.482 120.988 120.400 0.178 0.000 2.211 438 K HA -0.108 4.214 4.320 0.004 0.000 0.204 438 K C 1.778 178.606 176.600 0.379 0.000 1.047 438 K CA 1.119 57.617 56.287 0.352 0.000 0.935 438 K CB -0.206 32.573 32.500 0.466 0.000 0.728 438 K HN 0.352 nan 8.250 nan 0.000 0.452 439 M N 0.123 119.910 119.600 0.313 0.000 2.279 439 M HA -0.139 4.343 4.480 0.004 0.000 0.264 439 M C 1.829 178.209 176.300 0.134 0.000 1.062 439 M CA 1.387 56.826 55.300 0.232 0.000 1.099 439 M CB -0.302 32.406 32.600 0.180 0.000 1.394 439 M HN 0.044 nan 8.290 nan 0.000 0.426 440 T N 0.052 114.679 114.554 0.123 0.000 2.812 440 T HA -0.108 4.244 4.350 0.004 0.000 0.264 440 T C 1.136 175.882 174.700 0.076 0.000 1.042 440 T CA 1.317 63.465 62.100 0.080 0.000 1.140 440 T CB -0.262 68.646 68.868 0.067 0.000 0.870 440 T HN 0.343 nan 8.240 nan 0.000 0.445 441 D N 1.286 121.764 120.400 0.131 0.000 2.144 441 D HA -0.011 4.631 4.640 0.004 0.000 0.199 441 D C 2.080 178.343 176.300 -0.062 0.000 0.984 441 D CA 0.657 54.731 54.000 0.123 0.000 0.834 441 D CB -0.434 40.581 40.800 0.357 0.000 0.955 441 D HN 0.306 nan 8.370 nan 0.000 0.465 442 L N 0.466 121.631 121.223 -0.096 0.000 2.017 442 L HA -0.115 4.228 4.340 0.004 0.000 0.208 442 L C 2.582 179.383 176.870 -0.115 0.000 1.073 442 L CA 1.067 55.758 54.840 -0.249 0.000 0.745 442 L CB -0.231 41.753 42.059 -0.125 0.000 0.894 442 L HN -0.029 nan 8.230 nan 0.000 0.432 443 R N -0.261 120.222 120.500 -0.028 0.000 2.105 443 R HA -0.228 4.115 4.340 0.004 0.000 0.239 443 R C 2.169 178.458 176.300 -0.017 0.000 1.135 443 R CA 1.469 57.570 56.100 0.001 0.000 0.967 443 R CB -0.443 29.871 30.300 0.023 0.000 0.861 443 R HN 0.360 nan 8.270 nan 0.000 0.442 444 Q N 1.278 121.059 119.800 -0.032 0.000 2.020 444 Q HA -0.078 4.264 4.340 0.004 0.000 0.202 444 Q C 2.007 177.964 176.000 -0.073 0.000 0.982 444 Q CA 1.487 57.268 55.803 -0.036 0.000 0.838 444 Q CB -0.284 28.441 28.738 -0.022 0.000 0.899 444 Q HN 0.326 nan 8.270 nan 0.000 0.423 445 I N -0.467 120.019 120.570 -0.140 0.000 2.264 445 I HA -0.268 3.904 4.170 0.004 0.000 0.248 445 I C 1.980 178.002 176.117 -0.159 0.000 1.111 445 I CA 0.880 62.048 61.300 -0.219 0.000 1.382 445 I CB -0.166 37.579 38.000 -0.425 0.000 1.060 445 I HN 0.103 nan 8.210 nan 0.000 0.418 446 V N -0.224 119.648 119.914 -0.070 0.000 2.453 446 V HA -0.241 3.882 4.120 0.004 0.000 0.247 446 V C 2.432 178.535 176.094 0.015 0.000 1.048 446 V CA 2.150 64.462 62.300 0.019 0.000 1.049 446 V CB -0.631 31.224 31.823 0.054 0.000 0.672 446 V HN 0.427 nan 8.190 nan 0.000 0.457 447 T N -0.439 114.112 114.554 -0.006 0.000 2.708 447 T HA -0.185 4.167 4.350 0.004 0.000 0.266 447 T C 1.857 176.543 174.700 -0.024 0.000 1.037 447 T CA 1.693 63.787 62.100 -0.009 0.000 1.146 447 T CB -0.156 68.707 68.868 -0.008 0.000 0.865 447 T HN 0.573 nan 8.240 nan 0.000 0.435 448 E N -0.396 119.783 120.200 -0.036 0.000 2.077 448 E HA -0.184 4.168 4.350 0.004 0.000 0.193 448 E C 2.084 178.650 176.600 -0.056 0.000 0.989 448 E CA 1.078 57.441 56.400 -0.062 0.000 0.800 448 E CB -0.184 29.470 29.700 -0.077 0.000 0.746 448 E HN 0.515 nan 8.360 nan 0.000 0.452 449 H N 0.696 119.693 119.070 -0.123 0.000 2.289 449 H HA -0.138 4.420 4.556 0.004 0.000 0.296 449 H C 1.972 177.281 175.328 -0.031 0.000 1.091 449 H CA 1.781 57.790 56.048 -0.064 0.000 1.274 449 H CB -0.329 29.423 29.762 -0.016 0.000 1.364 449 H HN -0.057 nan 8.280 nan 0.000 0.490 450 V N 0.663 120.540 119.914 -0.060 0.000 2.469 450 V HA -0.285 3.838 4.120 0.004 0.000 0.251 450 V C 2.328 178.353 176.094 -0.116 0.000 1.064 450 V CA 2.169 64.405 62.300 -0.106 0.000 1.066 450 V CB -0.552 31.233 31.823 -0.062 0.000 0.667 450 V HN 0.537 nan 8.190 nan 0.000 0.461 451 Q N -0.595 119.136 119.800 -0.116 0.000 2.124 451 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 451 Q C 2.297 178.183 176.000 -0.190 0.000 0.977 451 Q CA 1.406 57.132 55.803 -0.127 0.000 0.850 451 Q CB -0.171 28.498 28.738 -0.114 0.000 0.901 451 Q HN 0.538 nan 8.270 nan 0.000 0.429 452 L N 0.110 121.160 121.223 -0.288 0.000 2.095 452 L HA -0.139 4.203 4.340 0.004 0.000 0.204 452 L C 2.214 178.907 176.870 -0.295 0.000 1.080 452 L CA 0.643 55.206 54.840 -0.462 0.000 0.759 452 L CB -0.215 41.256 42.059 -0.981 0.000 0.914 452 L HN 0.260 nan 8.230 nan 0.000 0.439 453 L N -0.766 120.360 121.223 -0.162 0.000 2.042 453 L HA -0.245 4.098 4.340 0.004 0.000 0.210 453 L C 2.802 179.631 176.870 -0.069 0.000 1.076 453 L CA 1.075 55.895 54.840 -0.033 0.000 0.749 453 L CB -0.589 41.437 42.059 -0.056 0.000 0.893 453 L HN 0.353 nan 8.230 nan 0.000 0.432 454 Q N -0.335 119.413 119.800 -0.086 0.000 2.135 454 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 454 Q C 2.360 178.310 176.000 -0.084 0.000 0.981 454 Q CA 1.224 56.987 55.803 -0.068 0.000 0.856 454 Q CB -0.693 28.008 28.738 -0.063 0.000 0.902 454 Q HN 0.393 nan 8.270 nan 0.000 0.425 455 V N 0.836 120.676 119.914 -0.124 0.000 2.720 455 V HA -0.201 3.922 4.120 0.004 0.000 0.256 455 V C 2.156 178.168 176.094 -0.136 0.000 1.082 455 V CA 1.102 63.322 62.300 -0.134 0.000 1.101 455 V CB -0.448 31.265 31.823 -0.184 0.000 0.693 455 V HN 0.256 nan 8.190 nan 0.000 0.479 456 I N -0.469 120.010 120.570 -0.151 0.000 2.188 456 I HA -0.152 4.021 4.170 0.004 0.000 0.237 456 I C 2.492 178.560 176.117 -0.082 0.000 1.073 456 I CA 1.235 62.434 61.300 -0.168 0.000 1.359 456 I CB -0.373 37.469 38.000 -0.262 0.000 1.083 456 I HN 0.159 nan 8.210 nan 0.000 0.412 457 K N 0.994 121.365 120.400 -0.049 0.000 2.173 457 K HA -0.244 4.079 4.320 0.004 0.000 0.207 457 K C 2.022 178.612 176.600 -0.016 0.000 1.046 457 K CA 1.565 57.844 56.287 -0.012 0.000 0.929 457 K CB -0.123 32.379 32.500 0.002 0.000 0.720 457 K HN 0.327 nan 8.250 nan 0.000 0.453 458 K N -0.140 120.242 120.400 -0.031 0.000 2.044 458 K HA -0.019 4.304 4.320 0.004 0.000 0.204 458 K C 0.717 177.304 176.600 -0.022 0.000 1.049 458 K CA 1.025 57.296 56.287 -0.026 0.000 0.945 458 K CB 0.220 32.699 32.500 -0.035 0.000 0.724 458 K HN -0.069 nan 8.250 nan 0.000 0.440 459 T N 2.328 116.864 114.554 -0.030 0.000 3.471 459 T HA 0.242 4.594 4.350 0.004 0.000 0.355 459 T C -0.584 174.116 174.700 0.000 0.000 1.775 459 T CA -0.195 61.896 62.100 -0.016 0.000 1.305 459 T CB 0.206 69.061 68.868 -0.021 0.000 1.171 459 T HN 0.037 nan 8.240 nan 0.000 0.776 466 H N 2.650 121.746 119.070 0.044 0.000 3.215 466 H HA 0.130 4.689 4.556 0.004 0.000 0.253 466 H C -1.850 173.498 175.328 0.033 0.000 1.102 466 H CA -1.347 54.721 56.048 0.035 0.000 1.482 466 H CB 0.444 30.227 29.762 0.036 0.000 1.542 466 H HN 0.313 nan 8.280 nan 0.000 0.498 467 P HA -0.204 nan 4.420 nan 0.000 0.215 467 P C 1.829 179.163 177.300 0.056 0.000 1.157 467 P CA 0.638 63.780 63.100 0.071 0.000 0.874 467 P CB 0.335 32.065 31.700 0.049 0.000 0.790 468 L N -1.353 119.901 121.223 0.052 0.000 2.083 468 L HA -0.107 4.236 4.340 0.004 0.000 0.209 468 L C 2.257 179.118 176.870 -0.014 0.000 1.083 468 L CA 1.559 56.404 54.840 0.010 0.000 0.752 468 L CB -1.185 40.873 42.059 -0.001 0.000 0.899 468 L HN -0.086 nan 8.230 nan 0.000 0.433 469 L N -1.190 120.050 121.223 0.028 0.000 2.027 469 L HA -0.239 4.103 4.340 0.004 0.000 0.206 469 L C 2.495 179.356 176.870 -0.016 0.000 1.074 469 L CA 1.302 56.143 54.840 0.002 0.000 0.745 469 L CB -0.189 41.941 42.059 0.118 0.000 0.898 469 L HN 0.399 nan 8.230 nan 0.000 0.433 470 Q N -0.690 119.157 119.800 0.078 0.000 2.291 470 Q HA -0.213 4.130 4.340 0.004 0.000 0.206 470 Q C 1.820 177.838 176.000 0.030 0.000 0.976 470 Q CA 0.911 56.777 55.803 0.105 0.000 0.875 470 Q CB 0.008 28.813 28.738 0.111 0.000 0.927 470 Q HN 0.398 nan 8.270 nan 0.000 0.450 471 E N 0.660 120.845 120.200 -0.024 0.000 2.204 471 E HA -0.098 4.254 4.350 0.004 0.000 0.194 471 E C 1.825 178.358 176.600 -0.110 0.000 0.989 471 E CA 0.730 57.102 56.400 -0.047 0.000 0.824 471 E CB 0.035 29.709 29.700 -0.044 0.000 0.756 471 E HN 0.467 nan 8.360 nan 0.000 0.477 472 I N -0.283 120.141 120.570 -0.243 0.000 2.233 472 I HA -0.222 3.951 4.170 0.004 0.000 0.243 472 I C 0.447 176.363 176.117 -0.334 0.000 1.093 472 I CA 0.786 61.845 61.300 -0.401 0.000 1.380 472 I CB -0.072 37.482 38.000 -0.742 0.000 1.067 472 I HN -0.008 nan 8.210 nan 0.000 0.413 473 Y N 1.370 121.669 120.300 -0.003 0.000 2.812 473 Y HA 0.253 4.805 4.550 0.004 0.000 0.354 473 Y C 1.119 177.034 175.900 0.025 0.000 1.276 473 Y CA -0.634 57.467 58.100 0.002 0.000 1.639 473 Y CB -0.357 38.109 38.460 0.010 0.000 1.741 473 Y HN -0.008 nan 8.280 nan 0.000 0.479 474 K N 0.191 120.656 120.400 0.108 0.000 2.397 474 K HA 0.111 4.434 4.320 0.004 0.000 0.202 474 K C -0.560 176.087 176.600 0.079 0.000 1.022 474 K CA 0.457 56.792 56.287 0.080 0.000 1.141 474 K CB 0.455 32.975 32.500 0.034 0.000 0.857 474 K HN 0.502 nan 8.250 nan 0.000 0.514 475 D N -0.879 119.582 120.400 0.101 0.000 2.912 475 D HA 0.073 4.716 4.640 0.004 0.000 0.170 475 D C -0.000 176.403 176.300 0.172 0.000 1.484 475 D CA -0.462 53.599 54.000 0.102 0.000 1.542 475 D CB 0.101 40.931 40.800 0.050 0.000 1.344 475 D HN -0.170 nan 8.370 nan 0.000 0.222 476 L N 0.000 121.324 121.223 0.168 0.000 2.949 476 L HA 0.000 4.343 4.340 0.004 0.000 0.249 476 L CA 0.000 54.987 54.840 0.245 0.000 0.813 476 L CB 0.000 42.098 42.059 0.064 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502