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 1nq0_1_A DATA FIRST_RESID 199 DATA SEQUENCE AAMEELQKSI GHKPEPTDEE WELIKTVTEA HVATNTQGSH WKQKRKFLPE DATA SEQUENCE DIGQXXXXXX XXXXKVDLEA FSHFTKIITP AITRVVDFAK KLPMFCELPC DATA SEQUENCE EDQIILLKGC CMEIMSLRAA VRYDPESETL TLNGEMAVTR GQLKNGGLGV DATA SEQUENCE VSDAIFDLGM SLSSFNLDDT EVALLQAVLL MSSDRPGLAC VERIEKYQDS DATA SEQUENCE FLLAFEHYIN YRKHHVTHFW PKLLMKVTDL RMIGACHASR FLHMKVECPT DATA SEQUENCE ELFPPLFLEV FED 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 199 A HA 0.000 nan 4.320 nan 0.000 0.244 199 A C 0.000 177.610 177.584 0.043 0.000 1.274 199 A CA 0.000 52.070 52.037 0.055 0.000 0.836 199 A CB 0.000 19.023 19.000 0.039 0.000 0.831 200 A N -1.226 121.613 122.820 0.033 0.000 2.195 200 A HA 0.527 4.847 4.320 0.000 0.000 0.210 200 A C 1.039 178.640 177.584 0.028 0.000 1.165 200 A CA 1.267 53.320 52.037 0.027 0.000 0.806 200 A CB -0.276 18.737 19.000 0.021 0.000 0.847 200 A HN 0.438 nan 8.150 nan 0.000 0.482 201 M N 0.198 119.817 119.600 0.031 0.000 3.231 201 M HA 0.322 4.802 4.480 0.000 0.000 0.231 201 M C 0.682 177.004 176.300 0.036 0.000 1.136 201 M CA -0.039 55.279 55.300 0.030 0.000 0.990 201 M CB 0.434 33.050 32.600 0.027 0.000 1.291 201 M HN 0.325 nan 8.290 nan 0.000 0.565 202 E N 0.222 120.447 120.200 0.042 0.000 2.035 202 E HA -0.018 4.332 4.350 0.000 0.000 0.191 202 E C 1.400 178.024 176.600 0.041 0.000 0.966 202 E CA 1.282 57.712 56.400 0.050 0.000 0.823 202 E CB 0.279 30.018 29.700 0.064 0.000 0.791 202 E HN 0.363 nan 8.360 nan 0.000 0.459 203 E N 0.525 120.748 120.200 0.038 0.000 2.065 203 E HA -0.220 4.130 4.350 0.000 0.000 0.201 203 E C 2.158 178.778 176.600 0.033 0.000 1.016 203 E CA 0.973 57.394 56.400 0.034 0.000 0.818 203 E CB -0.631 29.088 29.700 0.031 0.000 0.749 203 E HN 0.189 nan 8.360 nan 0.000 0.453 204 L N 1.335 122.576 121.223 0.031 0.000 2.083 204 L HA -0.186 4.154 4.340 0.000 0.000 0.209 204 L C 2.378 179.271 176.870 0.037 0.000 1.083 204 L CA 1.713 56.571 54.840 0.030 0.000 0.752 204 L CB -0.407 41.668 42.059 0.026 0.000 0.899 204 L HN 0.122 nan 8.230 nan 0.000 0.433 205 Q N -1.049 118.777 119.800 0.043 0.000 2.119 205 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 205 Q C 2.150 178.187 176.000 0.062 0.000 0.972 205 Q CA 1.513 57.355 55.803 0.065 0.000 0.847 205 Q CB 0.101 28.880 28.738 0.068 0.000 0.903 205 Q HN 0.523 nan 8.270 nan 0.000 0.433 206 K N -0.057 120.366 120.400 0.037 0.000 2.007 206 K HA -0.099 4.221 4.320 0.000 0.000 0.206 206 K C 2.248 178.871 176.600 0.037 0.000 1.047 206 K CA 1.449 57.753 56.287 0.028 0.000 0.937 206 K CB -0.168 32.348 32.500 0.025 0.000 0.718 206 K HN 0.164 nan 8.250 nan 0.000 0.438 207 S N 1.313 117.035 115.700 0.037 0.000 2.420 207 S HA -0.164 4.306 4.470 0.000 0.000 0.237 207 S C 1.953 176.574 174.600 0.035 0.000 1.023 207 S CA 1.127 59.347 58.200 0.034 0.000 0.991 207 S CB -0.624 62.594 63.200 0.030 0.000 0.792 207 S HN 0.221 nan 8.310 nan 0.000 0.488 208 I N 0.992 121.586 120.570 0.041 0.000 2.406 208 I HA 0.162 4.332 4.170 0.000 0.000 0.249 208 I C 2.127 178.272 176.117 0.048 0.000 1.122 208 I CA 0.895 62.219 61.300 0.041 0.000 1.431 208 I CB -0.503 37.523 38.000 0.043 0.000 1.087 208 I HN 0.618 nan 8.210 nan 0.000 0.424 209 G N -0.145 108.692 108.800 0.061 0.000 2.198 209 G HA2 -0.200 3.760 3.960 0.000 0.000 0.156 209 G HA3 -0.200 3.760 3.960 0.000 0.000 0.156 209 G C 0.085 175.041 174.900 0.093 0.000 1.012 209 G CA -0.361 44.774 45.100 0.059 0.000 0.692 209 G HN 0.410 nan 8.290 nan 0.000 0.492 210 H N 1.440 120.505 119.070 -0.008 0.000 2.481 210 H HA 0.683 5.240 4.556 0.000 0.000 0.339 210 H C 0.039 175.351 175.328 -0.026 0.000 1.131 210 H CA -0.295 55.743 56.048 -0.018 0.000 1.301 210 H CB 0.833 30.582 29.762 -0.022 0.000 1.476 210 H HN 0.022 nan 8.280 nan 0.000 0.529 211 K N 6.605 126.606 120.400 -0.665 0.000 2.419 211 K HA 0.228 4.549 4.320 0.000 0.000 0.244 211 K C -2.691 173.431 176.600 -0.797 0.000 1.045 211 K CA -1.924 54.054 56.287 -0.515 0.000 1.004 211 K CB 1.291 33.641 32.500 -0.251 0.000 1.376 211 K HN 0.589 nan 8.250 nan 0.000 0.460 212 P HA -0.040 nan 4.420 nan 0.000 0.261 212 P C -0.370 176.620 177.300 -0.517 0.000 1.183 212 P CA 0.506 63.272 63.100 -0.556 0.000 0.761 212 P CB 0.829 32.219 31.700 -0.516 0.000 0.785 213 E N 4.400 124.425 120.200 -0.292 0.000 2.292 213 E HA 0.324 4.675 4.350 0.000 0.000 0.258 213 E C -2.190 174.269 176.600 -0.234 0.000 1.115 213 E CA -2.243 54.069 56.400 -0.147 0.000 0.929 213 E CB -0.193 29.556 29.700 0.082 0.000 1.161 213 E HN 0.359 nan 8.360 nan 0.000 0.453 214 P HA -0.062 nan 4.420 nan 0.000 0.264 214 P C -0.400 176.752 177.300 -0.247 0.000 1.193 214 P CA 0.289 63.086 63.100 -0.505 0.000 0.763 214 P CB 0.299 30.999 31.700 -1.665 0.000 0.810 215 T N -0.869 113.638 114.554 -0.079 0.000 2.754 215 T HA 0.111 4.461 4.350 0.000 0.000 0.286 215 T C 0.979 175.767 174.700 0.147 0.000 0.997 215 T CA -0.402 61.732 62.100 0.056 0.000 0.982 215 T CB 0.488 69.388 68.868 0.054 0.000 1.027 215 T HN 0.280 nan 8.240 nan 0.000 0.529 216 D N 0.262 120.778 120.400 0.194 0.000 2.178 216 D HA -0.102 4.538 4.640 0.000 0.000 0.201 216 D C 1.917 178.316 176.300 0.165 0.000 0.980 216 D CA 1.296 55.432 54.000 0.228 0.000 0.842 216 D CB 0.102 40.984 40.800 0.136 0.000 0.948 216 D HN 0.725 nan 8.370 nan 0.000 0.472 217 E N 0.744 121.000 120.200 0.092 0.000 2.072 217 E HA -0.140 4.210 4.350 0.000 0.000 0.191 217 E C 1.975 178.597 176.600 0.035 0.000 0.985 217 E CA 0.680 57.111 56.400 0.052 0.000 0.801 217 E CB 0.037 29.750 29.700 0.023 0.000 0.750 217 E HN 0.394 nan 8.360 nan 0.000 0.452 218 E N -0.111 120.094 120.200 0.008 0.000 2.107 218 E HA -0.158 4.192 4.350 0.000 0.000 0.191 218 E C 1.731 178.307 176.600 -0.041 0.000 0.982 218 E CA 0.643 57.006 56.400 -0.061 0.000 0.809 218 E CB -0.133 29.494 29.700 -0.121 0.000 0.756 218 E HN 0.364 nan 8.360 nan 0.000 0.459 219 W N 1.715 123.028 121.300 0.023 0.000 2.363 219 W HA -0.160 4.500 4.660 0.000 0.000 0.296 219 W C 2.351 178.870 176.519 0.000 0.000 1.212 219 W CA 0.878 58.228 57.345 0.008 0.000 1.260 219 W CB 0.132 29.584 29.460 -0.013 0.000 1.131 219 W HN 0.147 nan 8.180 nan 0.000 0.530 220 E N 0.220 120.556 120.200 0.227 0.000 2.072 220 E HA -0.253 4.098 4.350 0.000 0.000 0.191 220 E C 2.108 178.757 176.600 0.082 0.000 0.985 220 E CA 1.289 57.766 56.400 0.127 0.000 0.801 220 E CB -0.317 29.431 29.700 0.080 0.000 0.750 220 E HN 0.128 nan 8.360 nan 0.000 0.452 221 L N 1.008 122.258 121.223 0.046 0.000 2.046 221 L HA -0.142 4.198 4.340 0.000 0.000 0.208 221 L C 2.010 178.918 176.870 0.063 0.000 1.077 221 L CA 1.526 56.374 54.840 0.014 0.000 0.747 221 L CB -0.296 41.726 42.059 -0.062 0.000 0.896 221 L HN 0.232 nan 8.230 nan 0.000 0.432 222 I N -0.224 120.381 120.570 0.059 0.000 2.286 222 I HA -0.276 3.894 4.170 0.000 0.000 0.248 222 I C 2.562 178.719 176.117 0.067 0.000 1.115 222 I CA 1.398 62.719 61.300 0.034 0.000 1.392 222 I CB -0.581 37.422 38.000 0.004 0.000 1.065 222 I HN 0.349 nan 8.210 nan 0.000 0.418 223 K N 1.125 121.595 120.400 0.118 0.000 2.057 223 K HA -0.155 4.166 4.320 0.000 0.000 0.206 223 K C 1.894 178.535 176.600 0.069 0.000 1.050 223 K CA 2.067 58.413 56.287 0.099 0.000 0.935 223 K CB -0.522 32.040 32.500 0.102 0.000 0.715 223 K HN 0.208 nan 8.250 nan 0.000 0.439 224 T N 1.480 116.070 114.554 0.060 0.000 2.708 224 T HA -0.092 4.258 4.350 0.000 0.000 0.266 224 T C 2.041 176.767 174.700 0.044 0.000 1.037 224 T CA 1.746 63.870 62.100 0.040 0.000 1.146 224 T CB -0.238 68.645 68.868 0.026 0.000 0.865 224 T HN 0.035 nan 8.240 nan 0.000 0.435 225 V N 1.472 121.428 119.914 0.071 0.000 2.358 225 V HA -0.164 3.956 4.120 0.000 0.000 0.246 225 V C 2.787 178.962 176.094 0.135 0.000 1.047 225 V CA 1.896 64.246 62.300 0.083 0.000 1.035 225 V CB -1.240 30.639 31.823 0.092 0.000 0.658 225 V HN 0.509 nan 8.190 nan 0.000 0.452 226 T N 0.059 114.661 114.554 0.081 0.000 2.708 226 T HA -0.184 4.167 4.350 0.000 0.000 0.266 226 T C 2.244 177.023 174.700 0.132 0.000 1.037 226 T CA 2.027 64.185 62.100 0.096 0.000 1.146 226 T CB -0.388 68.510 68.868 0.050 0.000 0.865 226 T HN 0.761 nan 8.240 nan 0.000 0.435 227 E N 1.264 121.520 120.200 0.093 0.000 2.077 227 E HA 0.017 4.368 4.350 0.000 0.000 0.193 227 E C 2.371 179.026 176.600 0.091 0.000 0.989 227 E CA 1.564 58.008 56.400 0.073 0.000 0.800 227 E CB -1.176 28.554 29.700 0.049 0.000 0.746 227 E HN 0.614 nan 8.360 nan 0.000 0.452 228 A N 0.373 123.259 122.820 0.111 0.000 1.892 228 A HA -0.212 4.108 4.320 0.000 0.000 0.218 228 A C 2.308 180.096 177.584 0.340 0.000 1.188 228 A CA 2.367 54.484 52.037 0.133 0.000 0.631 228 A CB -0.814 18.160 19.000 -0.043 0.000 0.822 228 A HN 0.757 nan 8.150 nan 0.000 0.447 229 H N -0.188 119.065 119.070 0.305 0.000 2.276 229 H HA -0.077 4.479 4.556 0.000 0.000 0.301 229 H C 1.888 177.246 175.328 0.051 0.000 1.073 229 H CA 2.101 58.229 56.048 0.134 0.000 1.311 229 H CB -0.597 29.147 29.762 -0.030 0.000 1.379 229 H HN 0.088 nan 8.280 nan 0.000 0.494 230 V N 1.037 120.896 119.914 -0.092 0.000 2.324 230 V HA -0.326 3.794 4.120 0.000 0.000 0.250 230 V C 2.783 178.817 176.094 -0.101 0.000 1.060 230 V CA 2.038 64.242 62.300 -0.160 0.000 1.042 230 V CB -1.472 30.336 31.823 -0.025 0.000 0.650 230 V HN 0.705 nan 8.190 nan 0.000 0.450 231 A N 0.424 123.230 122.820 -0.022 0.000 1.969 231 A HA -0.159 4.161 4.320 0.000 0.000 0.218 231 A C 2.274 179.851 177.584 -0.011 0.000 1.169 231 A CA 2.108 54.142 52.037 -0.005 0.000 0.635 231 A CB -0.669 18.343 19.000 0.019 0.000 0.810 231 A HN 0.654 nan 8.150 nan 0.000 0.445 232 T N -3.236 111.316 114.554 -0.003 0.000 3.122 232 T HA 0.247 4.598 4.350 0.000 0.000 0.250 232 T C 0.269 174.934 174.700 -0.058 0.000 1.067 232 T CA 0.091 62.194 62.100 0.004 0.000 0.966 232 T CB -0.361 68.558 68.868 0.086 0.000 1.002 232 T HN 0.296 nan 8.240 nan 0.000 0.542 233 N N 1.590 120.202 118.700 -0.146 0.000 2.381 233 N HA 0.448 5.188 4.740 0.000 0.000 0.294 233 N C -0.457 174.981 175.510 -0.120 0.000 1.216 233 N CA -0.384 52.549 53.050 -0.194 0.000 0.803 233 N CB 2.010 40.214 38.487 -0.472 0.000 1.372 233 N HN 0.256 nan 8.380 nan 0.000 0.500 234 T N -1.389 113.123 114.554 -0.071 0.000 2.932 234 T HA 0.306 4.656 4.350 0.000 0.000 0.312 234 T C 0.542 175.284 174.700 0.069 0.000 1.071 234 T CA -0.344 61.767 62.100 0.020 0.000 1.128 234 T CB -0.121 68.784 68.868 0.062 0.000 0.984 234 T HN 0.668 nan 8.240 nan 0.000 0.549 235 Q N 1.662 121.548 119.800 0.143 0.000 2.286 235 Q HA 0.439 4.779 4.340 0.000 0.000 0.290 235 Q C 0.897 177.026 176.000 0.215 0.000 1.049 235 Q CA -0.135 55.801 55.803 0.222 0.000 0.923 235 Q CB -0.676 28.319 28.738 0.429 0.000 1.183 235 Q HN 1.337 nan 8.270 nan 0.000 0.383 236 G N 0.836 109.693 108.800 0.095 0.000 2.353 236 G HA2 0.352 4.312 3.960 0.000 0.000 0.239 236 G HA3 0.352 4.312 3.960 0.000 0.000 0.239 236 G C 0.734 175.549 174.900 -0.143 0.000 1.295 236 G CA 0.660 45.799 45.100 0.064 0.000 0.884 236 G HN 1.972 nan 8.290 nan 0.000 0.537 237 S N 0.804 116.455 115.700 -0.083 0.000 3.641 237 S HA -0.174 4.296 4.470 0.000 0.000 0.346 237 S C 1.060 175.347 174.600 -0.522 0.000 1.074 237 S CA 1.092 59.076 58.200 -0.361 0.000 1.026 237 S CB -1.071 61.956 63.200 -0.289 0.000 0.908 237 S HN 0.857 nan 8.310 nan 0.000 0.479 238 H N -1.383 117.521 119.070 -0.276 0.000 2.926 238 H HA 0.168 4.724 4.556 0.000 0.000 0.249 238 H C 1.749 176.957 175.328 -0.199 0.000 0.963 238 H CA 0.749 56.691 56.048 -0.176 0.000 1.158 238 H CB -0.504 29.243 29.762 -0.025 0.000 1.445 238 H HN 0.758 nan 8.280 nan 0.000 0.452 239 W N 2.200 123.547 121.300 0.079 0.000 2.468 239 W HA -0.005 4.655 4.660 0.000 0.000 0.262 239 W C 1.002 177.514 176.519 -0.011 0.000 1.241 239 W CA 0.270 57.621 57.345 0.010 0.000 1.232 239 W CB -0.488 28.955 29.460 -0.028 0.000 1.124 239 W HN -0.050 nan 8.180 nan 0.000 0.597 240 K N 1.286 121.121 120.400 -0.942 0.000 2.026 240 K HA -0.176 4.144 4.320 0.000 0.000 0.208 240 K C 1.959 178.401 176.600 -0.264 0.000 1.048 240 K CA 1.888 57.701 56.287 -0.790 0.000 0.929 240 K CB -0.325 31.640 32.500 -0.893 0.000 0.713 240 K HN 0.275 nan 8.250 nan 0.000 0.439 241 Q N 0.051 119.747 119.800 -0.174 0.000 2.339 241 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 241 Q C 1.660 177.658 176.000 -0.004 0.000 0.925 241 Q CA 0.790 56.560 55.803 -0.055 0.000 0.898 241 Q CB 0.230 28.947 28.738 -0.035 0.000 1.013 241 Q HN 0.133 nan 8.270 nan 0.000 0.504 242 K N 1.206 121.609 120.400 0.004 0.000 2.426 242 K HA 0.045 4.365 4.320 0.000 0.000 0.193 242 K C 0.094 176.725 176.600 0.050 0.000 1.028 242 K CA -0.225 56.081 56.287 0.031 0.000 1.047 242 K CB 0.355 32.874 32.500 0.033 0.000 0.821 242 K HN 0.097 nan 8.250 nan 0.000 0.513 243 R N 1.044 121.578 120.500 0.056 0.000 2.694 243 R HA 0.081 4.422 4.340 0.000 0.000 0.268 243 R C -0.775 175.532 176.300 0.011 0.000 1.061 243 R CA -0.202 55.914 56.100 0.026 0.000 1.133 243 R CB 0.506 30.802 30.300 -0.005 0.000 1.020 243 R HN -0.156 nan 8.270 nan 0.000 0.475 244 K N 3.264 123.650 120.400 -0.023 0.000 2.535 244 K HA 0.211 4.531 4.320 0.000 0.000 0.253 244 K C -1.328 175.284 176.600 0.021 0.000 0.953 244 K CA -0.682 55.639 56.287 0.057 0.000 0.863 244 K CB 0.787 33.316 32.500 0.048 0.000 1.111 244 K HN 0.424 nan 8.250 nan 0.000 0.431 245 F N 3.484 123.453 119.950 0.032 0.000 2.538 245 F HA 0.077 4.604 4.527 0.000 0.000 0.371 245 F C 0.695 176.499 175.800 0.007 0.000 1.087 245 F CA -0.389 57.631 58.000 0.033 0.000 1.250 245 F CB 0.283 39.303 39.000 0.033 0.000 1.110 245 F HN 0.391 nan 8.300 nan 0.000 0.570 246 L N 6.757 128.063 121.223 0.139 0.000 2.410 246 L HA 0.344 4.684 4.340 0.000 0.000 0.273 246 L C -2.189 174.715 176.870 0.055 0.000 1.152 246 L CA -1.684 53.176 54.840 0.032 0.000 0.855 246 L CB -0.028 42.037 42.059 0.010 0.000 1.129 246 L HN 0.343 nan 8.230 nan 0.000 0.463 247 P HA -0.096 nan 4.420 nan 0.000 0.259 247 P C 0.331 177.647 177.300 0.028 0.000 1.163 247 P CA 0.386 63.494 63.100 0.014 0.000 0.760 247 P CB 0.356 32.049 31.700 -0.011 0.000 0.762 248 E N 3.349 123.572 120.200 0.039 0.000 2.333 248 E HA -0.264 4.086 4.350 0.000 0.000 0.200 248 E C 0.822 177.441 176.600 0.030 0.000 1.010 248 E CA 1.288 57.712 56.400 0.040 0.000 0.841 248 E CB 0.048 29.766 29.700 0.029 0.000 0.757 248 E HN 0.536 nan 8.360 nan 0.000 0.508 249 D N -0.121 120.294 120.400 0.024 0.000 2.347 249 D HA -0.060 4.580 4.640 0.000 0.000 0.213 249 D C 0.845 177.161 176.300 0.025 0.000 0.985 249 D CA 0.158 54.171 54.000 0.022 0.000 0.879 249 D CB 0.051 40.863 40.800 0.020 0.000 0.919 249 D HN 0.216 nan 8.370 nan 0.000 0.526 250 I N 0.852 121.437 120.570 0.025 0.000 2.342 250 I HA 0.306 4.476 4.170 0.000 0.000 0.291 250 I C 1.066 177.200 176.117 0.028 0.000 1.010 250 I CA -0.101 61.216 61.300 0.028 0.000 1.308 250 I CB 1.559 39.571 38.000 0.020 0.000 1.400 250 I HN 0.103 nan 8.210 nan 0.000 0.488 251 G N 4.360 113.176 108.800 0.027 0.000 2.248 251 G HA2 -0.210 3.750 3.960 0.000 0.000 0.263 251 G HA3 -0.210 3.750 3.960 0.000 0.000 0.263 251 G C -0.069 174.857 174.900 0.044 0.000 1.082 251 G CA -0.348 44.776 45.100 0.041 0.000 0.863 251 G HN 0.668 nan 8.290 nan 0.000 0.495 264 V N 2.249 122.141 119.914 -0.037 0.000 2.370 264 V HA 0.319 4.439 4.120 0.000 0.000 0.283 264 V C 0.067 176.133 176.094 -0.047 0.000 1.023 264 V CA -0.738 61.528 62.300 -0.056 0.000 0.857 264 V CB 1.588 33.294 31.823 -0.195 0.000 0.985 264 V HN 0.892 nan 8.190 nan 0.000 0.443 265 D N 4.699 125.101 120.400 0.003 0.000 2.385 265 D HA 0.057 4.697 4.640 0.000 0.000 0.260 265 D C 1.219 177.522 176.300 0.005 0.000 1.326 265 D CA 0.049 54.051 54.000 0.004 0.000 1.023 265 D CB 0.717 41.528 40.800 0.019 0.000 1.083 265 D HN 0.526 nan 8.370 nan 0.000 0.517 266 L N 2.859 124.073 121.223 -0.016 0.000 2.137 266 L HA -0.211 4.129 4.340 0.000 0.000 0.213 266 L C 2.436 179.313 176.870 0.011 0.000 1.085 266 L CA 1.225 56.072 54.840 0.011 0.000 0.760 266 L CB -0.332 41.717 42.059 -0.016 0.000 0.893 266 L HN 0.477 nan 8.230 nan 0.000 0.434 267 E N 0.242 120.421 120.200 -0.035 0.000 2.051 267 E HA -0.239 4.112 4.350 0.000 0.000 0.192 267 E C 2.252 178.772 176.600 -0.133 0.000 0.991 267 E CA 1.195 57.538 56.400 -0.094 0.000 0.799 267 E CB -0.014 29.667 29.700 -0.032 0.000 0.748 267 E HN 0.466 nan 8.360 nan 0.000 0.449 268 A N 0.467 123.222 122.820 -0.107 0.000 1.898 268 A HA -0.151 4.169 4.320 0.000 0.000 0.216 268 A C 1.986 179.145 177.584 -0.709 0.000 1.181 268 A CA 1.120 52.945 52.037 -0.353 0.000 0.620 268 A CB -0.844 17.974 19.000 -0.305 0.000 0.819 268 A HN 0.504 nan 8.150 nan 0.000 0.442 269 F N 0.885 120.573 119.950 -0.435 0.000 2.126 269 F HA -0.155 4.373 4.527 0.000 0.000 0.299 269 F C 2.684 178.319 175.800 -0.275 0.000 1.096 269 F CA 1.641 59.475 58.000 -0.277 0.000 1.255 269 F CB -0.434 38.477 39.000 -0.149 0.000 0.997 269 F HN 0.242 nan 8.300 nan 0.000 0.479 270 S N -0.504 115.062 115.700 -0.223 0.000 2.351 270 S HA -0.260 4.210 4.470 0.000 0.000 0.220 270 S C 2.216 176.605 174.600 -0.353 0.000 1.035 270 S CA 1.648 59.671 58.200 -0.296 0.000 1.031 270 S CB -0.717 62.307 63.200 -0.292 0.000 0.928 270 S HN 0.561 nan 8.310 nan 0.000 0.433 271 H N 0.014 118.906 119.070 -0.296 0.000 2.390 271 H HA -0.102 4.454 4.556 0.000 0.000 0.298 271 H C 2.037 177.290 175.328 -0.125 0.000 1.106 271 H CA 1.801 57.712 56.048 -0.229 0.000 1.297 271 H CB -0.760 28.841 29.762 -0.268 0.000 1.375 271 H HN 0.587 nan 8.280 nan 0.000 0.509 272 F N 0.708 120.586 119.950 -0.120 0.000 2.128 272 F HA -0.157 4.371 4.527 0.000 0.000 0.295 272 F C 2.859 178.429 175.800 -0.383 0.000 1.100 272 F CA 1.125 58.985 58.000 -0.233 0.000 1.260 272 F CB -0.274 38.568 39.000 -0.263 0.000 1.009 272 F HN 0.185 nan 8.300 nan 0.000 0.476 273 T N -1.583 112.727 114.554 -0.406 0.000 3.072 273 T HA -0.008 4.342 4.350 0.000 0.000 0.266 273 T C 1.823 176.351 174.700 -0.288 0.000 1.127 273 T CA 1.095 62.867 62.100 -0.546 0.000 1.107 273 T CB -0.447 67.934 68.868 -0.811 0.000 0.910 273 T HN 0.287 nan 8.240 nan 0.000 0.513 274 K N 2.342 122.631 120.400 -0.184 0.000 2.097 274 K HA 0.276 4.596 4.320 0.000 0.000 0.205 274 K C 2.138 178.700 176.600 -0.063 0.000 1.050 274 K CA 1.361 57.590 56.287 -0.097 0.000 0.938 274 K CB -0.965 31.502 32.500 -0.056 0.000 0.718 274 K HN 0.925 nan 8.250 nan 0.000 0.442 275 I N -3.816 116.719 120.570 -0.059 0.000 3.976 275 I HA 0.308 4.478 4.170 0.000 0.000 0.337 275 I C 1.626 177.700 176.117 -0.072 0.000 1.359 275 I CA -0.260 61.014 61.300 -0.043 0.000 1.098 275 I CB 0.474 38.464 38.000 -0.016 0.000 1.027 275 I HN -0.045 nan 8.210 nan 0.000 0.394 276 I N 2.210 122.705 120.570 -0.126 0.000 2.439 276 I HA -0.146 4.024 4.170 0.000 0.000 0.251 276 I C 2.090 178.175 176.117 -0.053 0.000 1.139 276 I CA 1.532 62.745 61.300 -0.145 0.000 1.438 276 I CB -0.487 37.301 38.000 -0.353 0.000 1.085 276 I HN 0.286 nan 8.210 nan 0.000 0.427 277 T N 2.817 117.352 114.554 -0.032 0.000 2.708 277 T HA -0.047 4.303 4.350 0.000 0.000 0.266 277 T C -0.530 174.176 174.700 0.011 0.000 1.037 277 T CA 1.503 63.615 62.100 0.019 0.000 1.146 277 T CB -1.339 67.545 68.868 0.027 0.000 0.865 277 T HN 0.336 nan 8.240 nan 0.000 0.435 278 P HA 0.029 nan 4.420 nan 0.000 0.217 278 P C 1.497 178.789 177.300 -0.013 0.000 1.151 278 P CA 1.217 64.313 63.100 -0.007 0.000 0.828 278 P CB -0.156 31.537 31.700 -0.011 0.000 0.788 279 A N 0.403 123.208 122.820 -0.024 0.000 1.883 279 A HA -0.170 4.150 4.320 0.000 0.000 0.217 279 A C 2.389 179.962 177.584 -0.018 0.000 1.186 279 A CA 1.615 53.631 52.037 -0.035 0.000 0.624 279 A CB -1.596 17.372 19.000 -0.054 0.000 0.822 279 A HN 0.120 nan 8.150 nan 0.000 0.444 280 I N 0.253 120.827 120.570 0.007 0.000 2.179 280 I HA -0.240 3.930 4.170 0.000 0.000 0.242 280 I C 2.836 178.952 176.117 -0.001 0.000 1.088 280 I CA 1.859 63.167 61.300 0.014 0.000 1.357 280 I CB -0.790 37.236 38.000 0.044 0.000 1.051 280 I HN 0.536 nan 8.210 nan 0.000 0.409 281 T N -0.937 113.621 114.554 0.006 0.000 2.833 281 T HA -0.132 4.218 4.350 0.000 0.000 0.269 281 T C 1.999 176.703 174.700 0.006 0.000 1.054 281 T CA 0.679 62.783 62.100 0.007 0.000 1.135 281 T CB -0.352 68.523 68.868 0.012 0.000 0.869 281 T HN 0.232 nan 8.240 nan 0.000 0.466 282 R N 0.829 121.330 120.500 0.001 0.000 2.105 282 R HA -0.003 4.337 4.340 0.000 0.000 0.239 282 R C 2.533 178.849 176.300 0.026 0.000 1.135 282 R CA 1.125 57.229 56.100 0.005 0.000 0.967 282 R CB -1.194 29.096 30.300 -0.017 0.000 0.861 282 R HN 0.406 nan 8.270 nan 0.000 0.442 283 V N 0.757 120.673 119.914 0.004 0.000 2.427 283 V HA -0.159 3.961 4.120 0.000 0.000 0.248 283 V C 2.531 178.639 176.094 0.023 0.000 1.051 283 V CA 1.306 63.614 62.300 0.013 0.000 1.048 283 V CB -0.337 31.465 31.823 -0.034 0.000 0.666 283 V HN 0.033 nan 8.190 nan 0.000 0.456 284 V N 0.131 120.040 119.914 -0.009 0.000 2.358 284 V HA -0.218 3.902 4.120 0.000 0.000 0.246 284 V C 2.283 178.360 176.094 -0.028 0.000 1.047 284 V CA 1.989 64.270 62.300 -0.032 0.000 1.035 284 V CB -0.714 31.110 31.823 0.001 0.000 0.658 284 V HN 0.531 nan 8.190 nan 0.000 0.452 285 D N -0.133 120.274 120.400 0.012 0.000 2.123 285 D HA -0.202 4.438 4.640 0.000 0.000 0.196 285 D C 1.903 178.211 176.300 0.012 0.000 0.992 285 D CA 1.478 55.488 54.000 0.017 0.000 0.833 285 D CB -0.349 40.470 40.800 0.031 0.000 0.954 285 D HN 0.474 nan 8.370 nan 0.000 0.455 286 F N 1.882 121.773 119.950 -0.098 0.000 2.069 286 F HA -0.185 4.342 4.527 0.000 0.000 0.298 286 F C 2.240 177.931 175.800 -0.183 0.000 1.113 286 F CA 1.803 59.737 58.000 -0.111 0.000 1.214 286 F CB -0.481 38.455 39.000 -0.107 0.000 0.978 286 F HN -0.051 nan 8.300 nan 0.000 0.474 287 A N 0.597 123.171 122.820 -0.410 0.000 1.908 287 A HA -0.245 4.075 4.320 0.000 0.000 0.218 287 A C 2.281 179.523 177.584 -0.569 0.000 1.181 287 A CA 2.042 53.572 52.037 -0.845 0.000 0.627 287 A CB -0.858 17.407 19.000 -1.225 0.000 0.818 287 A HN 0.505 nan 8.150 nan 0.000 0.445 288 K N -0.182 120.081 120.400 -0.228 0.000 2.160 288 K HA -0.153 4.167 4.320 0.000 0.000 0.206 288 K C 1.395 177.981 176.600 -0.024 0.000 1.047 288 K CA 1.620 57.922 56.287 0.024 0.000 0.930 288 K CB -0.176 32.346 32.500 0.037 0.000 0.720 288 K HN 0.454 nan 8.250 nan 0.000 0.450 289 K N 0.769 121.087 120.400 -0.137 0.000 2.522 289 K HA 0.085 4.405 4.320 0.000 0.000 0.194 289 K C -0.063 176.446 176.600 -0.152 0.000 1.026 289 K CA 0.220 56.435 56.287 -0.121 0.000 1.119 289 K CB 0.080 32.512 32.500 -0.113 0.000 0.856 289 K HN 0.082 nan 8.250 nan 0.000 0.513 290 L N 1.199 122.320 121.223 -0.170 0.000 2.294 290 L HA 0.227 4.567 4.340 0.000 0.000 0.283 290 L C -1.942 174.919 176.870 -0.015 0.000 1.015 290 L CA -2.155 52.615 54.840 -0.117 0.000 0.831 290 L CB 1.421 43.366 42.059 -0.191 0.000 1.217 290 L HN -0.216 nan 8.230 nan 0.000 0.420 291 P HA -0.199 nan 4.420 nan 0.000 0.216 291 P C 1.715 178.953 177.300 -0.104 0.000 1.154 291 P CA 1.685 64.750 63.100 -0.058 0.000 0.865 291 P CB 0.204 31.860 31.700 -0.074 0.000 0.789 292 M N -3.077 116.381 119.600 -0.237 0.000 2.149 292 M HA -0.178 4.302 4.480 0.000 0.000 0.261 292 M C 2.007 178.223 176.300 -0.140 0.000 1.064 292 M CA 1.672 56.632 55.300 -0.567 0.000 1.102 292 M CB -0.813 31.095 32.600 -1.154 0.000 1.369 292 M HN -0.083 nan 8.290 nan 0.000 0.408 293 F N 0.418 120.296 119.950 -0.121 0.000 2.146 293 F HA -0.195 4.332 4.527 0.000 0.000 0.298 293 F C 2.287 178.088 175.800 0.000 0.000 1.096 293 F CA 1.294 59.284 58.000 -0.016 0.000 1.275 293 F CB -0.445 38.520 39.000 -0.058 0.000 1.008 293 F HN 0.102 nan 8.300 nan 0.000 0.480 294 C N 0.739 120.022 119.300 -0.028 0.000 2.422 294 C HA -0.114 4.346 4.460 0.000 0.000 0.279 294 C C 2.503 177.430 174.990 -0.106 0.000 1.305 294 C CA 0.749 59.705 59.018 -0.104 0.000 1.757 294 C CB -1.064 26.669 27.740 -0.012 0.000 1.962 294 C HN 0.425 nan 8.230 nan 0.000 0.499 295 E N 0.851 121.024 120.200 -0.043 0.000 2.338 295 E HA 0.041 4.391 4.350 0.000 0.000 0.197 295 E C 0.642 177.241 176.600 -0.002 0.000 1.007 295 E CA 0.462 56.869 56.400 0.011 0.000 0.849 295 E CB -0.164 29.600 29.700 0.107 0.000 0.774 295 E HN 0.653 nan 8.360 nan 0.000 0.506 296 L N 1.486 122.669 121.223 -0.067 0.000 2.399 296 L HA 0.227 4.567 4.340 0.000 0.000 0.266 296 L C -2.077 174.701 176.870 -0.152 0.000 1.114 296 L CA -2.027 52.754 54.840 -0.099 0.000 0.804 296 L CB 0.250 42.230 42.059 -0.132 0.000 1.146 296 L HN -0.230 nan 8.230 nan 0.000 0.451 297 P HA 0.051 nan 4.420 nan 0.000 0.270 297 P C 0.227 177.459 177.300 -0.114 0.000 1.223 297 P CA -0.371 62.675 63.100 -0.090 0.000 0.785 297 P CB 0.597 32.262 31.700 -0.058 0.000 0.923 298 C N 0.898 120.147 119.300 -0.086 0.000 2.413 298 C HA -0.144 4.316 4.460 0.000 0.000 0.276 298 C C 2.388 177.345 174.990 -0.054 0.000 1.248 298 C CA 1.169 60.142 59.018 -0.075 0.000 1.742 298 C CB -1.517 26.196 27.740 -0.045 0.000 2.017 298 C HN 0.701 nan 8.230 nan 0.000 0.481 299 E N 1.231 121.407 120.200 -0.040 0.000 2.077 299 E HA -0.156 4.194 4.350 0.000 0.000 0.193 299 E C 1.612 178.200 176.600 -0.020 0.000 0.989 299 E CA 1.428 57.814 56.400 -0.024 0.000 0.800 299 E CB -0.515 29.173 29.700 -0.019 0.000 0.746 299 E HN 0.557 nan 8.360 nan 0.000 0.452 300 D N -0.109 120.270 120.400 -0.034 0.000 2.144 300 D HA -0.121 4.519 4.640 0.000 0.000 0.200 300 D C 1.905 178.200 176.300 -0.007 0.000 0.978 300 D CA 0.768 54.756 54.000 -0.019 0.000 0.833 300 D CB -0.177 40.604 40.800 -0.032 0.000 0.961 300 D HN 0.062 nan 8.370 nan 0.000 0.470 301 Q N 0.207 119.957 119.800 -0.083 0.000 2.014 301 Q HA -0.119 4.221 4.340 0.000 0.000 0.207 301 Q C 2.247 178.337 176.000 0.149 0.000 0.993 301 Q CA 1.265 57.023 55.803 -0.076 0.000 0.850 301 Q CB -0.248 28.387 28.738 -0.172 0.000 0.916 301 Q HN 0.348 nan 8.270 nan 0.000 0.417 302 I N -0.268 120.343 120.570 0.068 0.000 2.179 302 I HA -0.284 3.886 4.170 0.000 0.000 0.242 302 I C 2.092 178.235 176.117 0.043 0.000 1.088 302 I CA 1.055 62.388 61.300 0.055 0.000 1.357 302 I CB -0.407 37.603 38.000 0.017 0.000 1.051 302 I HN 0.234 nan 8.210 nan 0.000 0.409 303 I N 0.150 120.743 120.570 0.038 0.000 2.163 303 I HA -0.304 3.866 4.170 0.000 0.000 0.243 303 I C 2.515 178.664 176.117 0.054 0.000 1.085 303 I CA 1.324 62.643 61.300 0.032 0.000 1.347 303 I CB -0.278 37.738 38.000 0.026 0.000 1.044 303 I HN 0.202 nan 8.210 nan 0.000 0.408 304 L N 0.305 121.590 121.223 0.103 0.000 2.012 304 L HA -0.212 4.128 4.340 0.000 0.000 0.210 304 L C 2.376 179.306 176.870 0.100 0.000 1.073 304 L CA 1.851 56.774 54.840 0.138 0.000 0.748 304 L CB -0.798 41.418 42.059 0.262 0.000 0.891 304 L HN 0.179 nan 8.230 nan 0.000 0.431 305 L N -1.173 120.119 121.223 0.114 0.000 2.046 305 L HA -0.249 4.091 4.340 0.000 0.000 0.208 305 L C 2.482 179.323 176.870 -0.048 0.000 1.077 305 L CA 1.288 56.143 54.840 0.025 0.000 0.747 305 L CB -0.441 41.647 42.059 0.049 0.000 0.896 305 L HN 0.216 nan 8.230 nan 0.000 0.432 306 K N -0.232 120.133 120.400 -0.059 0.000 2.147 306 K HA -0.107 4.213 4.320 0.000 0.000 0.205 306 K C 2.033 178.586 176.600 -0.078 0.000 1.049 306 K CA 1.204 57.408 56.287 -0.137 0.000 0.936 306 K CB -0.361 32.072 32.500 -0.112 0.000 0.722 306 K HN 0.393 nan 8.250 nan 0.000 0.446 307 G N 0.615 109.407 108.800 -0.013 0.000 2.464 307 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 307 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 307 G C 1.661 176.578 174.900 0.029 0.000 1.138 307 G CA 0.911 46.025 45.100 0.023 0.000 0.793 307 G HN 0.522 nan 8.290 nan 0.000 0.539 308 C N -2.205 117.100 119.300 0.008 0.000 2.865 308 C HA 0.283 4.744 4.460 0.000 0.000 0.280 308 C C 2.562 177.545 174.990 -0.012 0.000 1.255 308 C CA -0.132 58.885 59.018 -0.002 0.000 1.705 308 C CB -1.130 26.601 27.740 -0.014 0.000 2.080 308 C HN 0.391 nan 8.230 nan 0.000 0.591 309 C N 1.910 121.197 119.300 -0.022 0.000 2.318 309 C HA -0.258 4.202 4.460 0.000 0.000 0.272 309 C C 2.794 177.816 174.990 0.054 0.000 1.156 309 C CA 2.650 61.655 59.018 -0.021 0.000 1.783 309 C CB -1.228 26.432 27.740 -0.134 0.000 2.023 309 C HN 0.703 nan 8.230 nan 0.000 0.437 310 M N 1.032 120.736 119.600 0.173 0.000 2.296 310 M HA -0.065 4.415 4.480 0.000 0.000 0.265 310 M C 1.927 178.195 176.300 -0.052 0.000 1.064 310 M CA 1.756 57.081 55.300 0.041 0.000 1.109 310 M CB -0.801 31.746 32.600 -0.087 0.000 1.396 310 M HN 0.538 nan 8.290 nan 0.000 0.430 311 E N -0.273 119.910 120.200 -0.027 0.000 2.047 311 E HA -0.173 4.177 4.350 0.000 0.000 0.191 311 E C 2.063 178.598 176.600 -0.109 0.000 0.987 311 E CA 1.686 58.048 56.400 -0.065 0.000 0.799 311 E CB -0.369 29.302 29.700 -0.049 0.000 0.752 311 E HN 0.544 nan 8.360 nan 0.000 0.449 312 I N 0.860 121.361 120.570 -0.115 0.000 2.286 312 I HA -0.234 3.936 4.170 0.000 0.000 0.245 312 I C 2.584 178.602 176.117 -0.166 0.000 1.104 312 I CA 0.943 62.140 61.300 -0.173 0.000 1.397 312 I CB -0.177 37.703 38.000 -0.200 0.000 1.072 312 I HN 0.107 nan 8.210 nan 0.000 0.417 313 M N -0.007 119.518 119.600 -0.125 0.000 2.108 313 M HA -0.204 4.276 4.480 0.000 0.000 0.261 313 M C 2.480 178.684 176.300 -0.161 0.000 1.066 313 M CA 1.732 56.955 55.300 -0.129 0.000 1.107 313 M CB -0.460 32.085 32.600 -0.092 0.000 1.356 313 M HN 0.162 nan 8.290 nan 0.000 0.406 314 S N 0.889 116.493 115.700 -0.159 0.000 2.383 314 S HA -0.109 4.361 4.470 0.000 0.000 0.227 314 S C 1.743 176.232 174.600 -0.186 0.000 1.026 314 S CA 1.063 59.160 58.200 -0.171 0.000 0.981 314 S CB -0.394 62.718 63.200 -0.145 0.000 0.818 314 S HN 0.366 nan 8.310 nan 0.000 0.472 315 L N 2.205 123.319 121.223 -0.182 0.000 2.046 315 L HA -0.010 4.330 4.340 0.000 0.000 0.208 315 L C 2.167 178.917 176.870 -0.200 0.000 1.077 315 L CA 1.686 56.410 54.840 -0.194 0.000 0.747 315 L CB -0.472 41.465 42.059 -0.204 0.000 0.896 315 L HN 0.091 nan 8.230 nan 0.000 0.432 316 R N -0.421 119.960 120.500 -0.198 0.000 2.081 316 R HA -0.099 4.241 4.340 0.000 0.000 0.235 316 R C 2.247 178.399 176.300 -0.248 0.000 1.131 316 R CA 1.328 57.314 56.100 -0.190 0.000 0.960 316 R CB -0.648 29.555 30.300 -0.162 0.000 0.856 316 R HN 0.556 nan 8.270 nan 0.000 0.436 317 A N 1.105 123.772 122.820 -0.256 0.000 1.897 317 A HA -0.031 4.289 4.320 0.000 0.000 0.215 317 A C 2.354 179.741 177.584 -0.329 0.000 1.181 317 A CA 1.426 53.277 52.037 -0.310 0.000 0.620 317 A CB -0.531 18.298 19.000 -0.285 0.000 0.821 317 A HN 0.378 nan 8.150 nan 0.000 0.443 318 A N 0.098 122.752 122.820 -0.277 0.000 1.933 318 A HA -0.041 4.279 4.320 0.000 0.000 0.218 318 A C 2.186 179.655 177.584 -0.192 0.000 1.175 318 A CA 2.062 53.946 52.037 -0.255 0.000 0.628 318 A CB -1.191 17.672 19.000 -0.229 0.000 0.814 318 A HN 1.162 nan 8.150 nan 0.000 0.444 319 V N -3.109 116.692 119.914 -0.188 0.000 3.380 319 V HA 0.065 4.185 4.120 0.000 0.000 0.268 319 V C 1.234 177.224 176.094 -0.174 0.000 1.168 319 V CA 1.126 63.355 62.300 -0.118 0.000 1.156 319 V CB -0.835 30.941 31.823 -0.079 0.000 0.785 319 V HN 0.466 nan 8.190 nan 0.000 0.487 320 R N 0.002 120.265 120.500 -0.395 0.000 3.179 320 R HA 0.296 4.636 4.340 0.000 0.000 0.317 320 R C -0.527 175.454 176.300 -0.532 0.000 1.331 320 R CA -0.425 55.163 56.100 -0.852 0.000 1.184 320 R CB 0.071 29.541 30.300 -1.383 0.000 1.408 320 R HN 0.623 nan 8.270 nan 0.000 0.598 321 Y N 1.285 121.415 120.300 -0.284 0.000 2.304 321 Y HA 0.170 4.720 4.550 0.000 0.000 0.328 321 Y C -0.487 175.440 175.900 0.044 0.000 1.123 321 Y CA -1.301 56.692 58.100 -0.178 0.000 1.218 321 Y CB 1.011 39.365 38.460 -0.177 0.000 1.207 321 Y HN 0.038 nan 8.280 nan 0.000 0.495 322 D N 8.458 128.379 120.400 -0.799 0.000 2.453 322 D HA 0.333 4.973 4.640 0.000 0.000 0.238 322 D C -2.089 173.743 176.300 -0.780 0.000 1.088 322 D CA -2.567 51.135 54.000 -0.496 0.000 0.854 322 D CB 1.726 42.484 40.800 -0.071 0.000 1.076 322 D HN 0.338 nan 8.370 nan 0.000 0.533 323 P HA -0.144 nan 4.420 nan 0.000 0.222 323 P C 0.793 178.077 177.300 -0.027 0.000 1.147 323 P CA 0.765 63.763 63.100 -0.170 0.000 0.790 323 P CB 0.626 32.384 31.700 0.097 0.000 0.780 324 E N 0.849 121.030 120.200 -0.031 0.000 2.017 324 E HA -0.106 4.244 4.350 0.000 0.000 0.193 324 E C 2.149 178.780 176.600 0.053 0.000 0.997 324 E CA 1.932 58.346 56.400 0.024 0.000 0.804 324 E CB -0.892 28.825 29.700 0.028 0.000 0.757 324 E HN 0.398 nan 8.360 nan 0.000 0.448 325 S N -0.188 115.560 115.700 0.081 0.000 2.575 325 S HA 0.045 4.515 4.470 0.000 0.000 0.215 325 S C 0.285 174.988 174.600 0.172 0.000 0.966 325 S CA 0.096 58.395 58.200 0.165 0.000 0.911 325 S CB -0.071 63.356 63.200 0.380 0.000 0.780 325 S HN 0.220 nan 8.310 nan 0.000 0.514 326 E N 1.593 121.850 120.200 0.096 0.000 2.252 326 E HA -0.164 4.186 4.350 0.000 0.000 0.218 326 E C -0.123 176.708 176.600 0.385 0.000 1.253 326 E CA 0.778 57.317 56.400 0.231 0.000 0.705 326 E CB -2.174 27.690 29.700 0.273 0.000 1.172 326 E HN 0.871 nan 8.360 nan 0.000 0.369 327 T N -2.632 112.044 114.554 0.203 0.000 2.887 327 T HA 0.789 5.140 4.350 0.000 0.000 0.292 327 T C -0.146 174.564 174.700 0.016 0.000 1.087 327 T CA -1.056 61.206 62.100 0.270 0.000 1.009 327 T CB 1.975 70.934 68.868 0.151 0.000 1.203 327 T HN 0.109 nan 8.240 nan 0.000 0.518 328 L N 0.772 121.942 121.223 -0.088 0.000 2.342 328 L HA 0.631 4.971 4.340 0.000 0.000 0.271 328 L C -0.297 176.426 176.870 -0.244 0.000 1.008 328 L CA -0.987 53.672 54.840 -0.301 0.000 0.818 328 L CB 2.567 44.299 42.059 -0.544 0.000 1.296 328 L HN 0.815 nan 8.230 nan 0.000 0.427 329 T N 3.209 117.554 114.554 -0.350 0.000 2.821 329 T HA 0.401 4.751 4.350 0.000 0.000 0.307 329 T C -0.312 174.214 174.700 -0.290 0.000 1.034 329 T CA -0.551 61.379 62.100 -0.283 0.000 0.953 329 T CB 0.665 69.395 68.868 -0.229 0.000 0.968 329 T HN 0.066 nan 8.240 nan 0.000 0.462 330 L N 4.417 125.516 121.223 -0.207 0.000 2.418 330 L HA 0.282 4.622 4.340 0.000 0.000 0.274 330 L C 1.028 177.812 176.870 -0.144 0.000 1.135 330 L CA 0.342 55.066 54.840 -0.192 0.000 0.870 330 L CB -0.656 41.297 42.059 -0.177 0.000 1.154 330 L HN 0.604 nan 8.230 nan 0.000 0.462 331 N N 2.256 120.866 118.700 -0.151 0.000 2.778 331 N HA -0.211 4.530 4.740 0.000 0.000 0.249 331 N C 1.071 176.537 175.510 -0.074 0.000 1.069 331 N CA 1.338 54.327 53.050 -0.102 0.000 0.831 331 N CB -1.406 37.041 38.487 -0.066 0.000 1.142 331 N HN 1.048 nan 8.380 nan 0.000 0.573 332 G N -0.114 108.617 108.800 -0.114 0.000 2.187 332 G HA2 -0.379 3.581 3.960 0.000 0.000 0.261 332 G HA3 -0.379 3.581 3.960 0.000 0.000 0.261 332 G C 0.581 175.533 174.900 0.087 0.000 1.000 332 G CA 1.452 46.560 45.100 0.013 0.000 0.718 332 G HN 0.838 nan 8.290 nan 0.000 0.519 333 E N -1.894 118.313 120.200 0.011 0.000 2.500 333 E HA 0.385 4.736 4.350 0.000 0.000 0.217 333 E C 1.061 177.654 176.600 -0.012 0.000 0.848 333 E CA -0.268 56.141 56.400 0.015 0.000 1.217 333 E CB 0.356 30.062 29.700 0.009 0.000 1.217 333 E HN 0.472 nan 8.360 nan 0.000 0.573 334 M N 2.277 121.853 119.600 -0.040 0.000 2.022 334 M HA 0.540 5.020 4.480 0.000 0.000 0.298 334 M C -1.457 174.786 176.300 -0.095 0.000 0.909 334 M CA -0.571 54.701 55.300 -0.046 0.000 0.914 334 M CB 1.658 34.261 32.600 0.006 0.000 1.486 334 M HN 0.150 nan 8.290 nan 0.000 0.415 335 A N 4.788 127.493 122.820 -0.192 0.000 2.404 335 A HA 0.576 4.897 4.320 0.000 0.000 0.273 335 A C -0.354 177.182 177.584 -0.079 0.000 1.144 335 A CA -0.445 51.419 52.037 -0.289 0.000 0.806 335 A CB -0.054 18.410 19.000 -0.895 0.000 1.080 335 A HN 0.838 nan 8.150 nan 0.000 0.509 336 V N 0.896 120.832 119.914 0.035 0.000 3.001 336 V HA 0.924 5.044 4.120 0.000 0.000 0.314 336 V C 0.117 176.403 176.094 0.320 0.000 1.099 336 V CA -0.101 62.308 62.300 0.183 0.000 0.989 336 V CB 1.414 33.363 31.823 0.209 0.000 1.040 336 V HN 1.078 nan 8.190 nan 0.000 0.434 337 T N -0.472 114.252 114.554 0.284 0.000 2.923 337 T HA 0.456 4.806 4.350 0.000 0.000 0.281 337 T C 0.958 175.605 174.700 -0.088 0.000 0.995 337 T CA 0.013 62.242 62.100 0.216 0.000 0.985 337 T CB 1.688 70.620 68.868 0.107 0.000 1.114 337 T HN 0.944 nan 8.240 nan 0.000 0.548 338 R N 0.279 120.324 120.500 -0.758 0.000 2.080 338 R HA -0.083 4.257 4.340 0.000 0.000 0.236 338 R C 2.512 178.593 176.300 -0.364 0.000 1.137 338 R CA 2.093 57.509 56.100 -1.139 0.000 0.943 338 R CB -1.313 28.383 30.300 -1.007 0.000 0.846 338 R HN 0.880 nan 8.270 nan 0.000 0.431 339 G N 0.175 108.859 108.800 -0.194 0.000 2.440 339 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 339 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 339 G C 1.291 176.206 174.900 0.025 0.000 1.154 339 G CA 0.719 45.782 45.100 -0.061 0.000 0.767 339 G HN 0.449 nan 8.290 nan 0.000 0.552 340 Q N -0.723 119.119 119.800 0.070 0.000 2.050 340 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 340 Q C 2.509 178.703 176.000 0.323 0.000 0.980 340 Q CA 1.103 57.014 55.803 0.179 0.000 0.840 340 Q CB -0.254 28.612 28.738 0.213 0.000 0.898 340 Q HN 0.424 nan 8.270 nan 0.000 0.424 341 L N 1.188 122.573 121.223 0.271 0.000 2.093 341 L HA -0.146 4.194 4.340 0.000 0.000 0.208 341 L C 2.223 179.224 176.870 0.219 0.000 1.085 341 L CA 1.767 56.754 54.840 0.244 0.000 0.755 341 L CB -0.324 41.810 42.059 0.125 0.000 0.904 341 L HN 0.019 nan 8.230 nan 0.000 0.435 342 K N -0.695 119.776 120.400 0.117 0.000 2.026 342 K HA -0.170 4.150 4.320 0.000 0.000 0.208 342 K C 1.760 178.439 176.600 0.131 0.000 1.048 342 K CA 1.700 58.042 56.287 0.092 0.000 0.929 342 K CB -0.074 32.435 32.500 0.016 0.000 0.713 342 K HN 0.366 nan 8.250 nan 0.000 0.439 343 N N 0.025 118.803 118.700 0.130 0.000 2.396 343 N HA -0.061 4.679 4.740 0.000 0.000 0.180 343 N C 1.522 177.129 175.510 0.160 0.000 1.028 343 N CA 1.120 54.240 53.050 0.117 0.000 0.893 343 N CB -0.128 38.406 38.487 0.080 0.000 0.967 343 N HN 0.363 nan 8.380 nan 0.000 0.440 344 G N -0.636 108.332 108.800 0.280 0.000 2.848 344 G HA2 0.247 4.208 3.960 0.000 0.000 0.208 344 G HA3 0.247 4.208 3.960 0.000 0.000 0.208 344 G C 0.984 176.165 174.900 0.469 0.000 1.152 344 G CA 0.706 46.021 45.100 0.359 0.000 0.789 344 G HN 0.464 nan 8.290 nan 0.000 0.531 345 G N -0.549 108.447 108.800 0.328 0.000 2.421 345 G HA2 -0.223 3.737 3.960 0.000 0.000 0.188 345 G HA3 -0.223 3.737 3.960 0.000 0.000 0.188 345 G C 1.150 176.202 174.900 0.252 0.000 1.001 345 G CA 0.124 45.395 45.100 0.285 0.000 0.693 345 G HN 0.274 nan 8.290 nan 0.000 0.479 346 L N 1.356 122.722 121.223 0.239 0.000 2.418 346 L HA 0.344 4.684 4.340 0.000 0.000 0.218 346 L C 2.273 179.222 176.870 0.132 0.000 1.125 346 L CA 0.940 55.890 54.840 0.184 0.000 0.835 346 L CB -0.720 41.428 42.059 0.149 0.000 0.953 346 L HN 0.808 nan 8.230 nan 0.000 0.454 347 G N 0.617 109.488 108.800 0.119 0.000 2.614 347 G HA2 -0.424 3.536 3.960 0.000 0.000 0.303 347 G HA3 -0.424 3.536 3.960 0.000 0.000 0.303 347 G C 0.837 175.766 174.900 0.049 0.000 1.270 347 G CA 0.358 45.501 45.100 0.072 0.000 0.988 347 G HN 0.063 nan 8.290 nan 0.000 0.551 348 V N 0.660 120.591 119.914 0.028 0.000 2.982 348 V HA -0.081 4.039 4.120 0.000 0.000 0.265 348 V C 2.918 179.031 176.094 0.033 0.000 1.122 348 V CA 2.715 65.026 62.300 0.018 0.000 1.143 348 V CB -0.384 31.441 31.823 0.004 0.000 0.726 348 V HN 0.774 nan 8.190 nan 0.000 0.507 349 V N -0.249 119.698 119.914 0.055 0.000 2.427 349 V HA -0.201 3.919 4.120 0.000 0.000 0.248 349 V C 2.654 178.791 176.094 0.072 0.000 1.051 349 V CA 2.228 64.568 62.300 0.066 0.000 1.048 349 V CB -0.607 31.280 31.823 0.107 0.000 0.666 349 V HN 0.726 nan 8.190 nan 0.000 0.456 350 S N -0.182 115.570 115.700 0.085 0.000 2.370 350 S HA -0.264 4.206 4.470 0.000 0.000 0.226 350 S C 1.824 176.517 174.600 0.155 0.000 1.033 350 S CA 1.943 60.222 58.200 0.133 0.000 1.011 350 S CB -0.458 62.788 63.200 0.076 0.000 0.852 350 S HN 0.645 nan 8.310 nan 0.000 0.457 351 D N 1.295 121.727 120.400 0.053 0.000 2.123 351 D HA -0.072 4.568 4.640 0.000 0.000 0.196 351 D C 2.279 178.613 176.300 0.057 0.000 0.992 351 D CA 1.406 55.424 54.000 0.031 0.000 0.833 351 D CB -0.586 40.212 40.800 -0.003 0.000 0.954 351 D HN 0.544 nan 8.370 nan 0.000 0.455 352 A N 0.896 123.738 122.820 0.038 0.000 1.877 352 A HA -0.143 4.177 4.320 0.000 0.000 0.216 352 A C 2.405 179.985 177.584 -0.006 0.000 1.186 352 A CA 0.959 52.999 52.037 0.006 0.000 0.620 352 A CB -0.689 18.310 19.000 -0.002 0.000 0.822 352 A HN 0.184 nan 8.150 nan 0.000 0.443 353 I N -2.048 118.533 120.570 0.019 0.000 2.202 353 I HA -0.218 3.952 4.170 0.000 0.000 0.242 353 I C 2.271 178.335 176.117 -0.088 0.000 1.091 353 I CA 1.295 62.566 61.300 -0.049 0.000 1.368 353 I CB -0.425 37.541 38.000 -0.056 0.000 1.058 353 I HN 0.269 nan 8.210 nan 0.000 0.410 354 F N 1.381 121.249 119.950 -0.136 0.000 2.171 354 F HA -0.235 4.293 4.527 0.000 0.000 0.300 354 F C 2.214 177.842 175.800 -0.287 0.000 1.090 354 F CA 1.591 59.469 58.000 -0.204 0.000 1.293 354 F CB -0.566 38.363 39.000 -0.119 0.000 1.013 354 F HN 0.097 nan 8.300 nan 0.000 0.486 355 D N -0.203 120.192 120.400 -0.008 0.000 2.144 355 D HA -0.150 4.491 4.640 0.000 0.000 0.199 355 D C 2.243 178.457 176.300 -0.144 0.000 0.984 355 D CA 0.797 54.750 54.000 -0.078 0.000 0.834 355 D CB -0.570 40.205 40.800 -0.041 0.000 0.955 355 D HN 0.151 nan 8.370 nan 0.000 0.465 356 L N 0.750 121.881 121.223 -0.153 0.000 2.017 356 L HA -0.000 4.340 4.340 0.000 0.000 0.208 356 L C 2.196 178.922 176.870 -0.239 0.000 1.073 356 L CA 2.135 56.860 54.840 -0.192 0.000 0.745 356 L CB -1.007 40.941 42.059 -0.185 0.000 0.894 356 L HN 0.076 nan 8.230 nan 0.000 0.432 357 G N -0.655 107.963 108.800 -0.304 0.000 2.440 357 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 357 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 357 G C 1.552 176.231 174.900 -0.368 0.000 1.154 357 G CA 1.219 46.114 45.100 -0.343 0.000 0.767 357 G HN 0.443 nan 8.290 nan 0.000 0.552 358 M N 0.612 119.882 119.600 -0.550 0.000 2.159 358 M HA -0.033 4.447 4.480 0.000 0.000 0.263 358 M C 2.798 179.059 176.300 -0.065 0.000 1.063 358 M CA 1.414 56.514 55.300 -0.332 0.000 1.110 358 M CB -0.155 32.279 32.600 -0.278 0.000 1.374 358 M HN 0.329 nan 8.290 nan 0.000 0.411 359 S N 0.666 116.313 115.700 -0.089 0.000 2.387 359 S HA 0.004 4.475 4.470 0.000 0.000 0.226 359 S C 1.735 176.358 174.600 0.038 0.000 1.026 359 S CA 0.782 58.978 58.200 -0.005 0.000 0.972 359 S CB -0.158 62.996 63.200 -0.076 0.000 0.814 359 S HN 0.432 nan 8.310 nan 0.000 0.477 360 L N 1.258 122.425 121.223 -0.092 0.000 2.362 360 L HA -0.002 4.338 4.340 0.000 0.000 0.219 360 L C 2.474 179.454 176.870 0.183 0.000 1.134 360 L CA 0.523 55.314 54.840 -0.082 0.000 0.807 360 L CB -0.496 41.471 42.059 -0.155 0.000 0.927 360 L HN 0.311 nan 8.230 nan 0.000 0.447 361 S N -0.246 115.570 115.700 0.193 0.000 2.370 361 S HA -0.184 4.286 4.470 0.000 0.000 0.226 361 S C 2.145 176.905 174.600 0.268 0.000 1.033 361 S CA 1.798 60.136 58.200 0.231 0.000 1.011 361 S CB -0.125 63.212 63.200 0.227 0.000 0.852 361 S HN 0.445 nan 8.310 nan 0.000 0.457 362 S N 0.813 116.701 115.700 0.312 0.000 2.453 362 S HA 0.086 4.556 4.470 0.000 0.000 0.231 362 S C 1.373 176.149 174.600 0.294 0.000 1.005 362 S CA 0.710 59.068 58.200 0.264 0.000 0.949 362 S CB -0.382 62.940 63.200 0.202 0.000 0.774 362 S HN 0.517 nan 8.310 nan 0.000 0.510 363 F N 1.892 121.958 119.950 0.193 0.000 2.407 363 F HA 0.091 4.618 4.527 0.000 0.000 0.299 363 F C 0.746 176.727 175.800 0.303 0.000 1.097 363 F CA 0.023 58.204 58.000 0.301 0.000 1.422 363 F CB -0.415 38.687 39.000 0.170 0.000 1.067 363 F HN 0.067 nan 8.300 nan 0.000 0.539 364 N N 1.978 120.925 118.700 0.411 0.000 2.669 364 N HA -0.205 4.535 4.740 0.000 0.000 0.266 364 N C -0.672 175.077 175.510 0.398 0.000 1.024 364 N CA 0.477 53.728 53.050 0.336 0.000 0.766 364 N CB -1.451 37.204 38.487 0.281 0.000 0.898 364 N HN 0.289 nan 8.380 nan 0.000 0.548 365 L N 0.668 122.109 121.223 0.363 0.000 2.397 365 L HA 0.166 4.506 4.340 0.000 0.000 0.271 365 L C 1.161 178.204 176.870 0.288 0.000 1.148 365 L CA -0.387 54.668 54.840 0.359 0.000 0.825 365 L CB 0.480 42.700 42.059 0.268 0.000 1.117 365 L HN 0.255 nan 8.230 nan 0.000 0.456 366 D N -0.020 120.568 120.400 0.314 0.000 2.487 366 D HA 0.108 4.748 4.640 0.000 0.000 0.262 366 D C 0.314 176.733 176.300 0.199 0.000 1.130 366 D CA -0.676 53.476 54.000 0.254 0.000 1.038 366 D CB 0.677 41.653 40.800 0.294 0.000 1.142 366 D HN 0.325 nan 8.370 nan 0.000 0.575 367 D N -0.588 119.922 120.400 0.183 0.000 2.182 367 D HA -0.120 4.520 4.640 0.000 0.000 0.201 367 D C 1.633 177.992 176.300 0.098 0.000 0.986 367 D CA 1.420 55.539 54.000 0.199 0.000 0.847 367 D CB -0.254 40.664 40.800 0.197 0.000 0.942 367 D HN 0.462 nan 8.370 nan 0.000 0.467 368 T N 0.966 115.538 114.554 0.030 0.000 2.737 368 T HA -0.104 4.246 4.350 0.000 0.000 0.265 368 T C 1.856 176.388 174.700 -0.279 0.000 1.038 368 T CA 1.007 62.993 62.100 -0.191 0.000 1.144 368 T CB -0.097 68.480 68.868 -0.486 0.000 0.866 368 T HN 0.266 nan 8.240 nan 0.000 0.434 369 E N 0.488 120.652 120.200 -0.060 0.000 2.077 369 E HA -0.086 4.264 4.350 0.000 0.000 0.193 369 E C 2.323 178.819 176.600 -0.172 0.000 0.989 369 E CA 0.909 57.307 56.400 -0.004 0.000 0.800 369 E CB -0.215 29.758 29.700 0.455 0.000 0.746 369 E HN 0.214 nan 8.360 nan 0.000 0.452 370 V N 1.229 121.056 119.914 -0.146 0.000 2.427 370 V HA -0.252 3.868 4.120 0.000 0.000 0.248 370 V C 2.246 177.996 176.094 -0.573 0.000 1.051 370 V CA 1.745 63.860 62.300 -0.307 0.000 1.048 370 V CB -0.629 31.011 31.823 -0.305 0.000 0.666 370 V HN 0.326 nan 8.190 nan 0.000 0.456 371 A N -0.191 122.282 122.820 -0.580 0.000 1.873 371 A HA -0.126 4.194 4.320 0.000 0.000 0.215 371 A C 2.205 179.535 177.584 -0.422 0.000 1.186 371 A CA 1.631 53.353 52.037 -0.525 0.000 0.616 371 A CB -0.517 18.373 19.000 -0.183 0.000 0.823 371 A HN 0.482 nan 8.150 nan 0.000 0.442 372 L N -1.056 119.845 121.223 -0.536 0.000 2.083 372 L HA -0.171 4.169 4.340 0.000 0.000 0.209 372 L C 2.508 179.073 176.870 -0.509 0.000 1.083 372 L CA 0.704 55.146 54.840 -0.663 0.000 0.752 372 L CB -0.465 40.826 42.059 -1.280 0.000 0.899 372 L HN 0.343 nan 8.230 nan 0.000 0.433 373 L N -0.238 120.728 121.223 -0.428 0.000 2.017 373 L HA -0.245 4.095 4.340 0.000 0.000 0.208 373 L C 2.597 179.352 176.870 -0.193 0.000 1.073 373 L CA 1.818 56.595 54.840 -0.106 0.000 0.745 373 L CB -0.733 41.289 42.059 -0.063 0.000 0.894 373 L HN 0.287 nan 8.230 nan 0.000 0.432 374 Q N -1.361 118.237 119.800 -0.337 0.000 2.124 374 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 374 Q C 2.209 178.089 176.000 -0.199 0.000 0.977 374 Q CA 1.584 57.168 55.803 -0.366 0.000 0.850 374 Q CB -0.299 27.971 28.738 -0.780 0.000 0.901 374 Q HN 0.624 nan 8.270 nan 0.000 0.429 375 A N 0.282 122.952 122.820 -0.249 0.000 1.930 375 A HA -0.122 4.198 4.320 0.000 0.000 0.217 375 A C 2.305 179.672 177.584 -0.361 0.000 1.175 375 A CA 1.178 52.925 52.037 -0.484 0.000 0.627 375 A CB -0.564 17.620 19.000 -1.360 0.000 0.815 375 A HN 0.210 nan 8.150 nan 0.000 0.443 376 V N 0.051 119.851 119.914 -0.191 0.000 2.427 376 V HA -0.229 3.891 4.120 0.000 0.000 0.248 376 V C 2.541 178.642 176.094 0.011 0.000 1.051 376 V CA 1.838 64.146 62.300 0.014 0.000 1.048 376 V CB -0.680 31.217 31.823 0.124 0.000 0.666 376 V HN 0.564 nan 8.190 nan 0.000 0.456 377 L N -0.908 120.293 121.223 -0.036 0.000 2.056 377 L HA -0.169 4.171 4.340 0.000 0.000 0.207 377 L C 2.445 179.314 176.870 -0.001 0.000 1.078 377 L CA 1.213 56.037 54.840 -0.028 0.000 0.749 377 L CB -0.616 41.403 42.059 -0.067 0.000 0.901 377 L HN 0.332 nan 8.230 nan 0.000 0.433 378 L N -0.312 120.906 121.223 -0.007 0.000 1.989 378 L HA -0.167 4.173 4.340 0.000 0.000 0.211 378 L C 1.745 178.673 176.870 0.096 0.000 1.071 378 L CA 1.793 56.650 54.840 0.028 0.000 0.749 378 L CB -0.385 41.678 42.059 0.007 0.000 0.890 378 L HN 0.173 nan 8.230 nan 0.000 0.431 379 M N 0.785 120.462 119.600 0.128 0.000 3.759 379 M HA 0.108 4.588 4.480 0.000 0.000 0.190 379 M C 0.203 176.594 176.300 0.152 0.000 1.478 379 M CA 0.359 55.784 55.300 0.208 0.000 1.691 379 M CB -1.603 31.198 32.600 0.335 0.000 1.113 379 M HN 0.132 nan 8.290 nan 0.000 0.542 380 S N 0.621 116.386 115.700 0.108 0.000 2.415 380 S HA 0.139 4.609 4.470 0.000 0.000 0.313 380 S C 1.356 175.996 174.600 0.067 0.000 1.067 380 S CA -0.425 57.821 58.200 0.076 0.000 1.099 380 S CB 0.610 63.841 63.200 0.052 0.000 0.991 380 S HN 0.674 nan 8.310 nan 0.000 0.491 381 S N 1.846 117.583 115.700 0.061 0.000 2.469 381 S HA -0.158 4.313 4.470 0.000 0.000 0.238 381 S C 1.299 175.916 174.600 0.028 0.000 0.998 381 S CA 1.028 59.252 58.200 0.041 0.000 0.957 381 S CB -0.249 62.967 63.200 0.027 0.000 0.764 381 S HN 0.824 nan 8.310 nan 0.000 0.514 382 D N 0.055 120.472 120.400 0.029 0.000 2.349 382 D HA 0.006 4.646 4.640 0.000 0.000 0.224 382 D C 0.595 176.908 176.300 0.022 0.000 1.029 382 D CA -0.224 53.788 54.000 0.020 0.000 0.879 382 D CB -0.278 40.532 40.800 0.017 0.000 0.906 382 D HN 0.126 nan 8.370 nan 0.000 0.528 383 R N 2.599 123.116 120.500 0.028 0.000 2.538 383 R HA 0.119 4.459 4.340 0.000 0.000 0.282 383 R C -2.147 174.166 176.300 0.021 0.000 1.009 383 R CA -1.156 54.961 56.100 0.028 0.000 1.063 383 R CB 0.079 30.402 30.300 0.038 0.000 0.945 383 R HN 0.126 nan 8.270 nan 0.000 0.414 384 P HA 0.092 nan 4.420 nan 0.000 0.271 384 P C 0.241 177.547 177.300 0.011 0.000 1.226 384 P CA 0.512 63.620 63.100 0.013 0.000 0.765 384 P CB 1.122 32.830 31.700 0.013 0.000 0.835 385 G N 2.454 111.258 108.800 0.008 0.000 2.254 385 G HA2 -0.215 3.745 3.960 0.000 0.000 0.225 385 G HA3 -0.215 3.745 3.960 0.000 0.000 0.225 385 G C 0.195 175.097 174.900 0.003 0.000 1.003 385 G CA -0.292 44.811 45.100 0.005 0.000 0.622 385 G HN 0.479 nan 8.290 nan 0.000 0.507 386 L N 0.570 121.797 121.223 0.007 0.000 2.536 386 L HA 0.291 4.631 4.340 0.000 0.000 0.294 386 L C 1.873 178.741 176.870 -0.004 0.000 1.257 386 L CA 0.832 55.675 54.840 0.005 0.000 0.850 386 L CB 0.564 42.630 42.059 0.012 0.000 1.105 386 L HN 0.413 nan 8.230 nan 0.000 0.517 387 A N 1.011 123.825 122.820 -0.010 0.000 2.026 387 A HA 0.088 4.409 4.320 0.000 0.000 0.201 387 A C 0.957 178.526 177.584 -0.025 0.000 1.318 387 A CA 0.065 52.092 52.037 -0.017 0.000 0.857 387 A CB 0.049 19.038 19.000 -0.019 0.000 0.939 387 A HN 0.739 nan 8.150 nan 0.000 0.476 388 C N 1.512 120.794 119.300 -0.030 0.000 2.694 388 C HA 0.395 4.855 4.460 0.000 0.000 0.517 388 C C 1.879 176.835 174.990 -0.056 0.000 1.184 388 C CA -0.658 58.330 59.018 -0.049 0.000 1.476 388 C CB -1.551 26.153 27.740 -0.060 0.000 1.743 388 C HN 0.385 nan 8.230 nan 0.000 0.612 389 V N 1.793 121.683 119.914 -0.040 0.000 2.255 389 V HA -0.206 3.914 4.120 0.000 0.000 0.247 389 V C 2.739 178.802 176.094 -0.052 0.000 1.051 389 V CA 2.816 65.096 62.300 -0.033 0.000 1.018 389 V CB -0.921 30.891 31.823 -0.019 0.000 0.641 389 V HN 0.822 nan 8.190 nan 0.000 0.445 390 E N 0.335 120.497 120.200 -0.063 0.000 2.347 390 E HA -0.215 4.135 4.350 0.000 0.000 0.196 390 E C 2.205 178.727 176.600 -0.130 0.000 1.008 390 E CA 1.284 57.640 56.400 -0.074 0.000 0.852 390 E CB -0.517 29.148 29.700 -0.058 0.000 0.783 390 E HN 0.749 nan 8.360 nan 0.000 0.505 391 R N -0.697 119.683 120.500 -0.200 0.000 2.206 391 R HA 0.275 4.615 4.340 0.000 0.000 0.198 391 R C 2.086 178.035 176.300 -0.585 0.000 0.986 391 R CA 0.504 56.364 56.100 -0.399 0.000 1.029 391 R CB -0.094 29.959 30.300 -0.412 0.000 0.966 391 R HN 0.361 nan 8.270 nan 0.000 0.487 392 I N 0.967 121.365 120.570 -0.286 0.000 2.546 392 I HA -0.131 4.039 4.170 0.000 0.000 0.255 392 I C 1.822 177.936 176.117 -0.005 0.000 1.163 392 I CA 1.183 62.424 61.300 -0.099 0.000 1.457 392 I CB -0.082 37.928 38.000 0.016 0.000 1.092 392 I HN 0.344 nan 8.210 nan 0.000 0.434 393 E N 1.027 121.200 120.200 -0.044 0.000 2.112 393 E HA -0.185 4.165 4.350 0.000 0.000 0.190 393 E C 2.547 179.157 176.600 0.016 0.000 0.979 393 E CA 1.239 57.646 56.400 0.012 0.000 0.814 393 E CB 0.026 29.724 29.700 -0.003 0.000 0.762 393 E HN 0.457 nan 8.360 nan 0.000 0.460 394 K N 0.970 121.331 120.400 -0.066 0.000 2.026 394 K HA -0.176 4.144 4.320 0.000 0.000 0.208 394 K C 1.721 178.373 176.600 0.086 0.000 1.048 394 K CA 1.610 57.876 56.287 -0.035 0.000 0.929 394 K CB -1.452 30.976 32.500 -0.120 0.000 0.713 394 K HN 0.295 nan 8.250 nan 0.000 0.439 395 Y N 0.363 120.668 120.300 0.008 0.000 2.128 395 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 395 Y C 3.065 179.013 175.900 0.079 0.000 1.154 395 Y CA 1.353 59.443 58.100 -0.015 0.000 1.149 395 Y CB 0.010 38.519 38.460 0.081 0.000 0.976 395 Y HN 0.442 nan 8.280 nan 0.000 0.505 396 Q N 0.610 120.622 119.800 0.352 0.000 2.050 396 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 396 Q C 1.544 177.702 176.000 0.263 0.000 0.980 396 Q CA 1.894 57.909 55.803 0.354 0.000 0.840 396 Q CB -0.060 28.822 28.738 0.239 0.000 0.898 396 Q HN 0.426 nan 8.270 nan 0.000 0.424 397 D N -0.296 120.201 120.400 0.160 0.000 2.149 397 D HA -0.153 4.487 4.640 0.000 0.000 0.198 397 D C 1.903 178.251 176.300 0.080 0.000 0.990 397 D CA 1.351 55.419 54.000 0.113 0.000 0.839 397 D CB -0.373 40.467 40.800 0.067 0.000 0.948 397 D HN 0.176 nan 8.370 nan 0.000 0.460 398 S N -0.659 115.061 115.700 0.034 0.000 2.356 398 S HA -0.147 4.323 4.470 0.000 0.000 0.223 398 S C 2.006 176.563 174.600 -0.072 0.000 1.032 398 S CA 0.850 59.004 58.200 -0.077 0.000 1.005 398 S CB -0.477 62.615 63.200 -0.180 0.000 0.867 398 S HN 0.211 nan 8.310 nan 0.000 0.449 399 F N 1.231 121.224 119.950 0.071 0.000 2.113 399 F HA 0.012 4.539 4.527 0.000 0.000 0.297 399 F C 2.228 178.121 175.800 0.156 0.000 1.103 399 F CA 1.040 59.087 58.000 0.078 0.000 1.248 399 F CB -0.276 38.778 39.000 0.091 0.000 0.999 399 F HN 0.182 nan 8.300 nan 0.000 0.475 400 L N -0.584 120.877 121.223 0.396 0.000 2.042 400 L HA -0.255 4.086 4.340 0.000 0.000 0.210 400 L C 2.362 179.335 176.870 0.172 0.000 1.076 400 L CA 0.832 55.919 54.840 0.412 0.000 0.749 400 L CB -0.580 41.687 42.059 0.347 0.000 0.893 400 L HN 0.199 nan 8.230 nan 0.000 0.432 401 L N -0.309 120.912 121.223 -0.003 0.000 2.072 401 L HA -0.086 4.254 4.340 0.000 0.000 0.205 401 L C 2.571 179.139 176.870 -0.502 0.000 1.079 401 L CA 1.880 56.538 54.840 -0.303 0.000 0.752 401 L CB -0.593 41.312 42.059 -0.257 0.000 0.906 401 L HN 0.137 nan 8.230 nan 0.000 0.436 402 A N -1.255 121.443 122.820 -0.203 0.000 1.930 402 A HA -0.204 4.116 4.320 0.000 0.000 0.217 402 A C 2.379 179.971 177.584 0.014 0.000 1.175 402 A CA 1.522 53.471 52.037 -0.147 0.000 0.627 402 A CB -1.018 17.947 19.000 -0.057 0.000 0.815 402 A HN 0.540 nan 8.150 nan 0.000 0.443 403 F N 0.321 120.232 119.950 -0.066 0.000 2.075 403 F HA -0.205 4.322 4.527 0.000 0.000 0.297 403 F C 2.458 178.155 175.800 -0.173 0.000 1.113 403 F CA 1.724 59.748 58.000 0.040 0.000 1.218 403 F CB -0.024 39.125 39.000 0.248 0.000 0.984 403 F HN 0.411 nan 8.300 nan 0.000 0.472 404 E N -0.266 119.592 120.200 -0.571 0.000 2.085 404 E HA -0.294 4.056 4.350 0.000 0.000 0.194 404 E C 1.860 178.274 176.600 -0.310 0.000 0.994 404 E CA 1.832 57.581 56.400 -1.085 0.000 0.801 404 E CB -0.394 28.524 29.700 -1.302 0.000 0.743 404 E HN 0.639 nan 8.360 nan 0.000 0.453 405 H N -1.766 117.160 119.070 -0.239 0.000 2.387 405 H HA -0.159 4.397 4.556 0.000 0.000 0.299 405 H C 1.946 177.229 175.328 -0.076 0.000 1.090 405 H CA 1.091 57.038 56.048 -0.169 0.000 1.332 405 H CB -0.074 29.574 29.762 -0.189 0.000 1.386 405 H HN 0.273 nan 8.280 nan 0.000 0.516 406 Y N 1.326 121.643 120.300 0.029 0.000 2.181 406 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 406 Y C 2.191 178.255 175.900 0.272 0.000 1.146 406 Y CA 0.849 59.008 58.100 0.097 0.000 1.164 406 Y CB -0.192 38.357 38.460 0.149 0.000 0.982 406 Y HN 0.099 nan 8.280 nan 0.000 0.515 407 I N 0.694 121.422 120.570 0.264 0.000 2.286 407 I HA -0.309 3.861 4.170 0.000 0.000 0.248 407 I C 1.848 177.997 176.117 0.053 0.000 1.115 407 I CA 1.237 62.683 61.300 0.243 0.000 1.392 407 I CB -1.401 36.793 38.000 0.324 0.000 1.065 407 I HN 0.360 nan 8.210 nan 0.000 0.418 408 N N 0.314 119.015 118.700 0.001 0.000 2.142 408 N HA -0.238 4.502 4.740 0.000 0.000 0.186 408 N C 1.970 177.446 175.510 -0.056 0.000 1.023 408 N CA 1.176 54.194 53.050 -0.052 0.000 0.852 408 N CB -0.638 37.793 38.487 -0.094 0.000 0.998 408 N HN 0.440 nan 8.380 nan 0.000 0.424 409 Y N 2.132 122.343 120.300 -0.149 0.000 2.181 409 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 409 Y C 2.185 177.963 175.900 -0.202 0.000 1.146 409 Y CA 1.475 59.502 58.100 -0.122 0.000 1.164 409 Y CB -0.070 38.357 38.460 -0.055 0.000 0.982 409 Y HN -0.112 nan 8.280 nan 0.000 0.515 410 R N 1.714 121.916 120.500 -0.497 0.000 2.115 410 R HA -0.091 4.249 4.340 0.000 0.000 0.226 410 R C 0.225 176.162 176.300 -0.605 0.000 1.100 410 R CA 1.163 56.876 56.100 -0.645 0.000 0.980 410 R CB -0.626 29.380 30.300 -0.490 0.000 0.875 410 R HN 0.552 nan 8.270 nan 0.000 0.445 411 K N 1.556 121.702 120.400 -0.424 0.000 4.838 411 K HA -0.185 4.135 4.320 0.000 0.000 0.300 411 K C -1.090 175.130 176.600 -0.635 0.000 0.861 411 K CA 0.754 56.795 56.287 -0.410 0.000 0.929 411 K CB -1.918 30.374 32.500 -0.347 0.000 1.772 411 K HN 0.291 nan 8.250 nan 0.000 0.422 412 H N 2.393 121.105 119.070 -0.598 0.000 2.764 412 H HA 0.045 4.601 4.556 0.000 0.000 0.341 412 H C 0.756 175.755 175.328 -0.547 0.000 1.072 412 H CA -0.133 55.494 56.048 -0.701 0.000 1.444 412 H CB 0.575 29.586 29.762 -1.251 0.000 1.458 412 H HN 0.391 nan 8.280 nan 0.000 0.572 413 H N 2.771 121.757 119.070 -0.140 0.000 3.001 413 H HA 0.133 4.689 4.556 0.000 0.000 0.248 413 H C -0.293 174.998 175.328 -0.062 0.000 1.663 413 H CA 0.044 56.038 56.048 -0.091 0.000 1.258 413 H CB -0.633 29.084 29.762 -0.075 0.000 1.547 413 H HN 0.138 nan 8.280 nan 0.000 0.557 414 V N 0.948 120.856 119.914 -0.010 0.000 2.638 414 V HA 0.067 4.187 4.120 0.000 0.000 0.306 414 V C 0.600 176.728 176.094 0.056 0.000 1.052 414 V CA -0.863 61.453 62.300 0.027 0.000 0.885 414 V CB 2.545 34.399 31.823 0.052 0.000 0.999 414 V HN 0.345 nan 8.190 nan 0.000 0.424 415 T N 4.032 118.608 114.554 0.037 0.000 2.901 415 T HA 0.187 4.537 4.350 0.000 0.000 0.301 415 T C 0.622 175.375 174.700 0.089 0.000 1.012 415 T CA 0.392 62.490 62.100 -0.004 0.000 1.135 415 T CB -0.224 68.628 68.868 -0.027 0.000 0.936 415 T HN 0.853 nan 8.240 nan 0.000 0.539 416 H N 2.936 122.059 119.070 0.089 0.000 2.626 416 H HA -0.172 4.384 4.556 0.000 0.000 0.317 416 H C 0.637 176.028 175.328 0.105 0.000 1.140 416 H CA 0.785 56.887 56.048 0.090 0.000 1.134 416 H CB -1.672 28.115 29.762 0.041 0.000 1.486 416 H HN 0.713 nan 8.280 nan 0.000 0.417 417 F N -0.564 119.432 119.950 0.076 0.000 2.069 417 F HA -0.216 4.311 4.527 0.000 0.000 0.298 417 F C 2.469 178.334 175.800 0.108 0.000 1.113 417 F CA 2.308 60.316 58.000 0.013 0.000 1.214 417 F CB -0.311 38.685 39.000 -0.007 0.000 0.978 417 F HN 0.514 nan 8.300 nan 0.000 0.474 418 W N 1.850 123.174 121.300 0.039 0.000 2.333 418 W HA -0.211 4.449 4.660 0.000 0.000 0.316 418 W C -0.836 175.604 176.519 -0.130 0.000 1.215 418 W CA 1.633 58.921 57.345 -0.094 0.000 1.278 418 W CB -1.657 27.791 29.460 -0.020 0.000 1.154 418 W HN 0.023 nan 8.180 nan 0.000 0.486 419 P HA -0.171 nan 4.420 nan 0.000 0.217 419 P C 1.281 178.426 177.300 -0.259 0.000 1.150 419 P CA 2.381 65.334 63.100 -0.245 0.000 0.832 419 P CB -0.275 31.369 31.700 -0.092 0.000 0.787 420 K N -1.061 119.237 120.400 -0.169 0.000 2.097 420 K HA -0.107 4.213 4.320 0.000 0.000 0.205 420 K C 1.921 178.439 176.600 -0.136 0.000 1.050 420 K CA 0.942 57.175 56.287 -0.090 0.000 0.938 420 K CB -0.831 31.662 32.500 -0.011 0.000 0.718 420 K HN 0.055 nan 8.250 nan 0.000 0.442 421 L N 1.559 122.600 121.223 -0.304 0.000 2.046 421 L HA -0.130 4.210 4.340 0.000 0.000 0.208 421 L C 1.957 178.534 176.870 -0.489 0.000 1.077 421 L CA 1.490 56.082 54.840 -0.413 0.000 0.747 421 L CB -0.463 41.240 42.059 -0.593 0.000 0.896 421 L HN 0.140 nan 8.230 nan 0.000 0.432 422 L N -1.737 119.096 121.223 -0.650 0.000 2.079 422 L HA -0.283 4.057 4.340 0.000 0.000 0.210 422 L C 2.554 179.227 176.870 -0.328 0.000 1.081 422 L CA 1.454 55.960 54.840 -0.557 0.000 0.752 422 L CB -0.518 41.170 42.059 -0.619 0.000 0.896 422 L HN 0.318 nan 8.230 nan 0.000 0.433 423 M N -0.663 118.774 119.600 -0.273 0.000 2.202 423 M HA -0.223 4.257 4.480 0.000 0.000 0.262 423 M C 2.186 178.372 176.300 -0.190 0.000 1.063 423 M CA 1.529 56.715 55.300 -0.191 0.000 1.097 423 M CB -0.206 32.306 32.600 -0.145 0.000 1.382 423 M HN 0.020 nan 8.290 nan 0.000 0.413 424 K N 0.061 120.316 120.400 -0.241 0.000 2.097 424 K HA -0.061 4.259 4.320 0.000 0.000 0.206 424 K C 1.696 178.179 176.600 -0.195 0.000 1.049 424 K CA 0.956 57.093 56.287 -0.250 0.000 0.933 424 K CB -0.660 31.631 32.500 -0.348 0.000 0.717 424 K HN 0.143 nan 8.250 nan 0.000 0.442 425 V N 0.631 120.431 119.914 -0.190 0.000 2.287 425 V HA -0.308 3.812 4.120 0.000 0.000 0.248 425 V C 1.936 177.962 176.094 -0.112 0.000 1.053 425 V CA 2.366 64.582 62.300 -0.139 0.000 1.027 425 V CB -0.786 30.956 31.823 -0.134 0.000 0.646 425 V HN 0.383 nan 8.190 nan 0.000 0.447 426 T N -0.439 114.045 114.554 -0.117 0.000 2.746 426 T HA -0.185 4.165 4.350 0.000 0.000 0.267 426 T C 1.654 176.305 174.700 -0.082 0.000 1.039 426 T CA 1.673 63.720 62.100 -0.089 0.000 1.142 426 T CB -0.401 68.413 68.868 -0.089 0.000 0.866 426 T HN 0.492 nan 8.240 nan 0.000 0.444 427 D N 1.156 121.495 120.400 -0.101 0.000 2.117 427 D HA -0.016 4.624 4.640 0.000 0.000 0.197 427 D C 2.129 178.378 176.300 -0.085 0.000 0.987 427 D CA 0.722 54.667 54.000 -0.092 0.000 0.829 427 D CB -0.437 40.293 40.800 -0.116 0.000 0.961 427 D HN 0.305 nan 8.370 nan 0.000 0.460 428 L N 0.728 121.891 121.223 -0.100 0.000 2.083 428 L HA -0.134 4.206 4.340 0.000 0.000 0.209 428 L C 2.579 179.414 176.870 -0.057 0.000 1.083 428 L CA 1.040 55.826 54.840 -0.090 0.000 0.752 428 L CB -0.196 41.798 42.059 -0.109 0.000 0.899 428 L HN 0.003 nan 8.230 nan 0.000 0.433 429 R N -0.807 119.663 120.500 -0.050 0.000 2.081 429 R HA -0.130 4.210 4.340 0.000 0.000 0.235 429 R C 2.168 178.461 176.300 -0.012 0.000 1.131 429 R CA 1.100 57.186 56.100 -0.025 0.000 0.960 429 R CB -0.504 29.782 30.300 -0.024 0.000 0.856 429 R HN 0.302 nan 8.270 nan 0.000 0.436 430 M N 0.937 120.524 119.600 -0.022 0.000 2.117 430 M HA -0.082 4.398 4.480 0.000 0.000 0.262 430 M C 2.412 178.714 176.300 0.002 0.000 1.065 430 M CA 1.336 56.629 55.300 -0.011 0.000 1.114 430 M CB -0.769 31.817 32.600 -0.023 0.000 1.361 430 M HN 0.096 nan 8.290 nan 0.000 0.408 431 I N -0.385 120.179 120.570 -0.010 0.000 2.208 431 I HA -0.233 3.937 4.170 0.000 0.000 0.245 431 I C 2.493 178.634 176.117 0.040 0.000 1.097 431 I CA 1.394 62.696 61.300 0.003 0.000 1.363 431 I CB -0.884 37.097 38.000 -0.033 0.000 1.051 431 I HN 0.336 nan 8.210 nan 0.000 0.413 432 G N 0.403 109.222 108.800 0.031 0.000 2.433 432 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 432 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 432 G C 1.869 176.838 174.900 0.115 0.000 1.186 432 G CA 0.853 45.998 45.100 0.075 0.000 0.779 432 G HN 0.490 nan 8.290 nan 0.000 0.543 433 A N -0.216 122.647 122.820 0.072 0.000 1.908 433 A HA -0.163 4.157 4.320 0.000 0.000 0.218 433 A C 2.591 180.214 177.584 0.065 0.000 1.181 433 A CA 1.957 54.032 52.037 0.064 0.000 0.627 433 A CB -1.259 17.763 19.000 0.037 0.000 0.818 433 A HN 0.495 nan 8.150 nan 0.000 0.445 434 C N -1.194 118.142 119.300 0.060 0.000 2.425 434 C HA -0.113 4.347 4.460 0.000 0.000 0.277 434 C C 2.647 177.680 174.990 0.071 0.000 1.280 434 C CA 1.263 60.312 59.018 0.052 0.000 1.744 434 C CB -1.424 26.341 27.740 0.043 0.000 1.989 434 C HN 0.762 nan 8.230 nan 0.000 0.491 435 H N 0.458 119.535 119.070 0.012 0.000 2.423 435 H HA -0.040 4.516 4.556 0.000 0.000 0.297 435 H C 2.211 177.552 175.328 0.022 0.000 1.075 435 H CA 1.642 57.690 56.048 0.001 0.000 1.342 435 H CB -0.208 29.517 29.762 -0.062 0.000 1.395 435 H HN 0.491 nan 8.280 nan 0.000 0.530 436 A N 0.325 123.149 122.820 0.007 0.000 1.908 436 A HA -0.204 4.117 4.320 0.000 0.000 0.218 436 A C 2.797 180.392 177.584 0.019 0.000 1.181 436 A CA 2.039 54.084 52.037 0.013 0.000 0.627 436 A CB -1.048 18.003 19.000 0.085 0.000 0.818 436 A HN 0.514 nan 8.150 nan 0.000 0.445 437 S N -1.089 114.620 115.700 0.016 0.000 2.383 437 S HA -0.144 4.326 4.470 0.000 0.000 0.227 437 S C 2.158 176.775 174.600 0.028 0.000 1.026 437 S CA 1.026 59.243 58.200 0.028 0.000 0.981 437 S CB -0.347 62.864 63.200 0.018 0.000 0.818 437 S HN 0.505 nan 8.310 nan 0.000 0.472 438 R N 0.063 120.553 120.500 -0.016 0.000 2.152 438 R HA 0.019 4.359 4.340 0.000 0.000 0.232 438 R C 1.867 178.175 176.300 0.013 0.000 1.117 438 R CA 0.923 57.031 56.100 0.013 0.000 0.981 438 R CB -1.275 29.021 30.300 -0.007 0.000 0.870 438 R HN 0.605 nan 8.270 nan 0.000 0.451 439 F N 1.057 120.867 119.950 -0.233 0.000 2.186 439 F HA -0.094 4.433 4.527 0.000 0.000 0.299 439 F C 2.058 177.850 175.800 -0.014 0.000 1.090 439 F CA 1.069 58.976 58.000 -0.156 0.000 1.307 439 F CB -0.064 38.769 39.000 -0.279 0.000 1.019 439 F HN -0.119 nan 8.300 nan 0.000 0.489 440 L N -0.531 120.731 121.223 0.065 0.000 2.017 440 L HA -0.275 4.065 4.340 0.000 0.000 0.208 440 L C 2.465 179.315 176.870 -0.033 0.000 1.073 440 L CA 1.848 56.694 54.840 0.009 0.000 0.745 440 L CB -1.061 41.036 42.059 0.063 0.000 0.894 440 L HN 0.223 nan 8.230 nan 0.000 0.432 441 H N -0.292 118.731 119.070 -0.079 0.000 2.489 441 H HA -0.123 4.433 4.556 0.000 0.000 0.293 441 H C 2.148 177.411 175.328 -0.108 0.000 1.066 441 H CA 1.458 57.459 56.048 -0.078 0.000 1.305 441 H CB 0.070 29.802 29.762 -0.051 0.000 1.386 441 H HN 0.196 nan 8.280 nan 0.000 0.551 442 M N -0.191 119.271 119.600 -0.229 0.000 2.156 442 M HA -0.087 4.393 4.480 0.000 0.000 0.264 442 M C 2.000 178.204 176.300 -0.160 0.000 1.067 442 M CA 1.336 56.480 55.300 -0.261 0.000 1.131 442 M CB 0.072 32.598 32.600 -0.123 0.000 1.368 442 M HN 0.136 nan 8.290 nan 0.000 0.416 443 K N -0.140 120.089 120.400 -0.284 0.000 2.360 443 K HA -0.069 4.251 4.320 0.000 0.000 0.201 443 K C 1.681 178.115 176.600 -0.278 0.000 1.046 443 K CA 0.896 56.934 56.287 -0.414 0.000 0.945 443 K CB -0.035 32.184 32.500 -0.469 0.000 0.750 443 K HN 0.261 nan 8.250 nan 0.000 0.464 444 V N 0.779 120.557 119.914 -0.226 0.000 2.581 444 V HA -0.064 4.056 4.120 0.000 0.000 0.240 444 V C 2.172 178.151 176.094 -0.193 0.000 1.054 444 V CA 2.017 64.213 62.300 -0.174 0.000 1.076 444 V CB 0.097 31.853 31.823 -0.112 0.000 0.748 444 V HN 0.403 nan 8.190 nan 0.000 0.474 445 E N -1.527 118.492 120.200 -0.303 0.000 2.437 445 E HA 0.203 4.553 4.350 0.000 0.000 0.189 445 E C 0.330 176.774 176.600 -0.261 0.000 1.054 445 E CA 0.387 56.611 56.400 -0.293 0.000 0.874 445 E CB -0.423 29.009 29.700 -0.447 0.000 1.011 445 E HN 0.659 nan 8.360 nan 0.000 0.474 446 C N 0.096 119.279 119.300 -0.194 0.000 2.783 446 C HA 0.557 5.017 4.460 0.000 0.000 0.312 446 C C -2.654 172.376 174.990 0.067 0.000 1.182 446 C CA -1.706 57.244 59.018 -0.112 0.000 1.432 446 C CB 2.313 29.888 27.740 -0.275 0.000 1.933 446 C HN 0.260 nan 8.230 nan 0.000 0.473 447 P HA 0.079 nan 4.420 nan 0.000 0.264 447 P C 1.141 178.565 177.300 0.207 0.000 1.236 447 P CA 0.566 63.728 63.100 0.104 0.000 0.811 447 P CB 0.466 32.221 31.700 0.092 0.000 0.840 448 T N 0.803 115.365 114.554 0.013 0.000 2.774 448 T HA -0.337 4.013 4.350 0.000 0.000 0.264 448 T C 1.411 176.216 174.700 0.175 0.000 1.037 448 T CA 1.730 63.766 62.100 -0.107 0.000 1.152 448 T CB -0.673 68.110 68.868 -0.141 0.000 0.842 448 T HN 0.505 nan 8.240 nan 0.000 0.483 449 E N 2.003 122.317 120.200 0.189 0.000 2.409 449 E HA -0.091 4.259 4.350 0.000 0.000 0.198 449 E C 1.661 178.429 176.600 0.279 0.000 1.024 449 E CA 0.671 57.190 56.400 0.199 0.000 0.861 449 E CB -0.365 29.405 29.700 0.117 0.000 0.788 449 E HN 0.776 nan 8.360 nan 0.000 0.521 450 L N 0.308 121.782 121.223 0.418 0.000 2.653 450 L HA 0.309 4.649 4.340 0.000 0.000 0.232 450 L C -0.234 176.834 176.870 0.331 0.000 1.169 450 L CA -0.323 54.713 54.840 0.326 0.000 0.951 450 L CB -0.442 41.810 42.059 0.321 0.000 1.181 450 L HN -0.125 nan 8.230 nan 0.000 0.460 451 F N 1.399 121.522 119.950 0.288 0.000 2.311 451 F HA 0.471 4.998 4.527 0.000 0.000 0.371 451 F C -2.073 173.937 175.800 0.349 0.000 1.083 451 F CA -3.040 55.222 58.000 0.436 0.000 1.113 451 F CB 0.501 39.752 39.000 0.418 0.000 1.349 451 F HN -0.171 nan 8.300 nan 0.000 0.470 452 P HA -0.055 nan 4.420 nan 0.000 0.264 452 P C -1.622 175.885 177.300 0.345 0.000 1.179 452 P CA -0.708 62.561 63.100 0.282 0.000 0.763 452 P CB 0.376 32.179 31.700 0.172 0.000 0.806 453 P HA -0.215 nan 4.420 nan 0.000 0.216 453 P C 1.325 178.737 177.300 0.187 0.000 1.154 453 P CA 1.334 64.548 63.100 0.191 0.000 0.865 453 P CB 0.018 31.794 31.700 0.126 0.000 0.789 454 L N -1.559 119.772 121.223 0.181 0.000 2.156 454 L HA -0.031 4.309 4.340 0.000 0.000 0.208 454 L C 2.489 179.489 176.870 0.216 0.000 1.095 454 L CA 1.370 56.297 54.840 0.145 0.000 0.770 454 L CB -1.553 40.572 42.059 0.110 0.000 0.914 454 L HN -0.210 nan 8.230 nan 0.000 0.439 455 F N -0.151 119.894 119.950 0.159 0.000 2.102 455 F HA -0.215 4.312 4.527 0.000 0.000 0.298 455 F C 2.017 178.025 175.800 0.347 0.000 1.105 455 F CA 1.802 59.973 58.000 0.284 0.000 1.239 455 F CB -0.517 38.682 39.000 0.333 0.000 0.991 455 F HN 0.056 nan 8.300 nan 0.000 0.474 456 L N -0.203 121.199 121.223 0.299 0.000 2.056 456 L HA -0.167 4.173 4.340 0.000 0.000 0.207 456 L C 2.466 179.360 176.870 0.041 0.000 1.078 456 L CA 1.484 56.445 54.840 0.202 0.000 0.749 456 L CB -0.797 41.418 42.059 0.261 0.000 0.901 456 L HN 0.127 nan 8.230 nan 0.000 0.433 457 E N -0.205 120.020 120.200 0.041 0.000 2.077 457 E HA -0.191 4.160 4.350 0.000 0.000 0.193 457 E C 2.250 178.779 176.600 -0.118 0.000 0.989 457 E CA 1.371 57.760 56.400 -0.019 0.000 0.800 457 E CB 0.022 29.725 29.700 0.005 0.000 0.746 457 E HN 0.286 nan 8.360 nan 0.000 0.452 458 V N -0.045 119.737 119.914 -0.221 0.000 2.591 458 V HA -0.152 3.969 4.120 0.000 0.000 0.249 458 V C 1.539 177.232 176.094 -0.668 0.000 1.053 458 V CA 1.407 63.433 62.300 -0.457 0.000 1.068 458 V CB -0.271 31.181 31.823 -0.620 0.000 0.689 458 V HN 0.206 nan 8.190 nan 0.000 0.462 459 F N 0.166 119.905 119.950 -0.351 0.000 2.746 459 F HA 0.217 4.744 4.527 0.000 0.000 0.297 459 F C 1.156 176.657 175.800 -0.498 0.000 1.113 459 F CA -0.084 57.586 58.000 -0.549 0.000 1.367 459 F CB 0.528 38.870 39.000 -1.097 0.000 1.111 459 F HN 0.206 nan 8.300 nan 0.000 0.590 460 E N 1.206 121.279 120.200 -0.212 0.000 2.210 460 E HA 0.182 4.532 4.350 0.000 0.000 0.266 460 E C -0.944 175.642 176.600 -0.023 0.000 0.883 460 E CA -0.941 55.430 56.400 -0.048 0.000 0.761 460 E CB 1.395 31.152 29.700 0.095 0.000 1.156 460 E HN 0.085 nan 8.360 nan 0.000 0.412 461 D N 0.000 120.400 120.400 0.000 0.000 6.856 461 D HA 0.000 4.640 4.640 0.000 0.000 0.175 461 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 461 D CB 0.000 40.805 40.800 0.009 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683