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 3ljt_1_A DATA FIRST_RESID 263 DATA SEQUENCE ASRARQVELL LVADASMARK YGRGLQHYLL TLASIANRLY SHASIENHIR DATA SEQUENCE LAVVKVVVLG DKDKSLEVSK NAATTLKNFc KWQHQHNQLG DDHEEHYDAA DATA SEQUENCE ILFTREDLcG HHScDTLGMA DVGTIcSPER ScAVIEDDGL HAAFTVAHEI DATA SEQUENCE GHLLGLSHDD SKFcEETFGS TEDKRLMSSI LTSIDASKPW SKcTSATITE DATA SEQUENCE FLDDGHGNcL LDLPRKQI 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 263 A HA 0.000 nan 4.320 nan 0.000 0.244 263 A C 0.000 177.607 177.584 0.038 0.000 1.274 263 A CA 0.000 52.060 52.037 0.039 0.000 0.836 263 A CB 0.000 19.032 19.000 0.053 0.000 0.831 264 S N -0.542 115.179 115.700 0.036 0.000 2.751 264 S HA 0.527 5.011 4.470 0.024 0.000 0.289 264 S C -0.938 173.670 174.600 0.014 0.000 0.965 264 S CA -0.830 57.388 58.200 0.030 0.000 0.855 264 S CB 0.463 63.692 63.200 0.049 0.000 1.068 264 S HN 0.703 nan 8.310 nan 0.000 0.462 265 R N 1.082 121.577 120.500 -0.008 0.000 2.811 265 R HA 0.593 4.948 4.340 0.024 0.000 0.265 265 R C 0.890 177.148 176.300 -0.070 0.000 1.026 265 R CA 0.688 56.761 56.100 -0.045 0.000 1.142 265 R CB 0.034 30.311 30.300 -0.038 0.000 1.027 265 R HN 1.047 nan 8.270 nan 0.000 0.465 266 A N 2.791 125.494 122.820 -0.196 0.000 2.511 266 A HA 0.173 4.507 4.320 0.024 0.000 0.242 266 A C -0.288 177.268 177.584 -0.047 0.000 1.069 266 A CA 0.044 51.870 52.037 -0.352 0.000 0.763 266 A CB 0.239 18.832 19.000 -0.679 0.000 1.001 266 A HN 0.440 nan 8.150 nan 0.000 0.498 267 R N 2.339 122.923 120.500 0.140 0.000 2.562 267 R HA 0.434 4.788 4.340 0.024 0.000 0.298 267 R C -1.116 175.259 176.300 0.125 0.000 0.961 267 R CA -0.558 55.607 56.100 0.109 0.000 0.881 267 R CB 1.768 32.127 30.300 0.098 0.000 1.159 267 R HN 0.788 nan 8.270 nan 0.000 0.450 268 Q N 2.015 121.860 119.800 0.075 0.000 2.325 268 Q HA 0.313 4.667 4.340 0.024 0.000 0.270 268 Q C -0.581 175.441 176.000 0.036 0.000 1.020 268 Q CA -0.748 55.091 55.803 0.059 0.000 0.785 268 Q CB 2.989 31.765 28.738 0.064 0.000 1.259 268 Q HN 0.301 nan 8.270 nan 0.000 0.452 269 V N 2.919 122.833 119.914 -0.000 0.000 2.372 269 V HA 0.101 4.235 4.120 0.024 0.000 0.261 269 V C 0.417 176.528 176.094 0.028 0.000 1.055 269 V CA -0.364 61.937 62.300 0.000 0.000 0.930 269 V CB 0.279 32.062 31.823 -0.065 0.000 1.031 269 V HN 0.604 nan 8.190 nan 0.000 0.479 270 E N 5.605 125.843 120.200 0.063 0.000 2.220 270 E HA 0.321 4.685 4.350 0.024 0.000 0.272 270 E C -0.769 175.889 176.600 0.096 0.000 1.099 270 E CA -0.067 56.384 56.400 0.085 0.000 0.907 270 E CB 0.731 30.499 29.700 0.113 0.000 1.022 270 E HN 0.548 nan 8.360 nan 0.000 0.428 271 L N 3.977 125.242 121.223 0.069 0.000 2.317 271 L HA 0.360 4.715 4.340 0.024 0.000 0.281 271 L C -0.506 176.354 176.870 -0.015 0.000 1.024 271 L CA -1.129 53.737 54.840 0.043 0.000 0.810 271 L CB 1.022 43.104 42.059 0.038 0.000 1.240 271 L HN 0.380 nan 8.230 nan 0.000 0.427 272 L N 4.835 125.959 121.223 -0.164 0.000 2.275 272 L HA 0.486 4.840 4.340 0.024 0.000 0.288 272 L C -0.850 175.983 176.870 -0.062 0.000 1.046 272 L CA 0.102 54.764 54.840 -0.295 0.000 0.805 272 L CB 0.871 42.362 42.059 -0.947 0.000 1.193 272 L HN 0.396 nan 8.230 nan 0.000 0.426 273 L N 6.335 127.570 121.223 0.020 0.000 2.296 273 L HA 0.610 4.964 4.340 0.024 0.000 0.286 273 L C -0.804 176.143 176.870 0.128 0.000 1.023 273 L CA -0.884 54.049 54.840 0.154 0.000 0.812 273 L CB 1.669 43.814 42.059 0.143 0.000 1.223 273 L HN 0.339 nan 8.230 nan 0.000 0.421 274 V N 2.334 122.352 119.914 0.173 0.000 2.487 274 V HA 0.734 4.868 4.120 0.024 0.000 0.298 274 V C 0.048 176.187 176.094 0.074 0.000 1.028 274 V CA -0.505 61.846 62.300 0.085 0.000 0.860 274 V CB 1.684 33.556 31.823 0.083 0.000 0.991 274 V HN 0.866 nan 8.190 nan 0.000 0.427 275 A N 3.462 126.304 122.820 0.037 0.000 2.355 275 A HA 0.805 5.139 4.320 0.024 0.000 0.317 275 A C -0.427 177.145 177.584 -0.020 0.000 1.094 275 A CA -0.651 51.413 52.037 0.045 0.000 0.764 275 A CB 1.109 20.128 19.000 0.033 0.000 1.230 275 A HN 0.892 nan 8.150 nan 0.000 0.448 276 D N 1.714 122.093 120.400 -0.035 0.000 2.478 276 D HA 0.460 5.114 4.640 0.024 0.000 0.269 276 D C 1.231 177.520 176.300 -0.018 0.000 1.232 276 D CA 0.107 54.070 54.000 -0.062 0.000 1.059 276 D CB 0.612 41.355 40.800 -0.095 0.000 1.104 276 D HN 0.413 nan 8.370 nan 0.000 0.566 277 A N -0.027 122.778 122.820 -0.025 0.000 1.933 277 A HA -0.168 4.166 4.320 0.024 0.000 0.218 277 A C 2.175 179.759 177.584 -0.001 0.000 1.175 277 A CA 2.678 54.709 52.037 -0.009 0.000 0.628 277 A CB -1.276 17.715 19.000 -0.015 0.000 0.814 277 A HN 0.678 nan 8.150 nan 0.000 0.444 278 S N -0.649 115.049 115.700 -0.004 0.000 2.383 278 S HA -0.194 4.290 4.470 0.024 0.000 0.229 278 S C 1.952 176.568 174.600 0.026 0.000 1.030 278 S CA 1.773 59.973 58.200 0.000 0.000 1.002 278 S CB -0.482 62.717 63.200 -0.002 0.000 0.829 278 S HN 0.394 nan 8.310 nan 0.000 0.467 279 M N 1.938 121.580 119.600 0.070 0.000 2.099 279 M HA 0.145 4.639 4.480 0.024 0.000 0.262 279 M C 2.782 179.178 176.300 0.159 0.000 1.067 279 M CA 1.589 56.989 55.300 0.167 0.000 1.124 279 M CB -1.940 30.759 32.600 0.166 0.000 1.353 279 M HN 0.546 nan 8.290 nan 0.000 0.410 280 A N 0.377 123.246 122.820 0.081 0.000 1.940 280 A HA -0.182 4.152 4.320 0.024 0.000 0.219 280 A C 2.326 179.924 177.584 0.024 0.000 1.176 280 A CA 1.602 53.675 52.037 0.059 0.000 0.631 280 A CB -0.662 18.357 19.000 0.031 0.000 0.814 280 A HN 0.462 nan 8.150 nan 0.000 0.446 281 R N -0.679 119.818 120.500 -0.005 0.000 2.096 281 R HA -0.140 4.214 4.340 0.024 0.000 0.235 281 R C 2.369 178.611 176.300 -0.097 0.000 1.127 281 R CA 1.752 57.827 56.100 -0.042 0.000 0.968 281 R CB -0.219 30.056 30.300 -0.042 0.000 0.861 281 R HN 0.651 nan 8.270 nan 0.000 0.440 282 K N -0.268 120.034 120.400 -0.164 0.000 2.044 282 K HA -0.099 4.235 4.320 0.024 0.000 0.204 282 K C 1.398 177.735 176.600 -0.438 0.000 1.049 282 K CA 1.228 57.287 56.287 -0.380 0.000 0.945 282 K CB 0.071 32.180 32.500 -0.650 0.000 0.724 282 K HN 0.129 nan 8.250 nan 0.000 0.440 283 Y N 0.197 120.437 120.300 -0.100 0.000 2.503 283 Y HA 0.179 4.746 4.550 0.028 0.000 0.278 283 Y C 1.547 177.415 175.900 -0.053 0.000 1.111 283 Y CA 0.270 58.306 58.100 -0.107 0.000 1.270 283 Y CB 0.313 38.695 38.460 -0.130 0.000 1.063 283 Y HN 0.395 nan 8.280 nan 0.000 0.548 284 G N 1.148 109.993 108.800 0.075 0.000 2.651 284 G HA2 -0.418 3.556 3.960 0.024 0.000 0.315 284 G HA3 -0.418 3.556 3.960 0.024 0.000 0.315 284 G C 1.115 176.055 174.900 0.065 0.000 1.258 284 G CA 0.834 45.962 45.100 0.047 0.000 1.002 284 G HN 0.384 nan 8.290 nan 0.000 0.551 285 R N 1.415 121.947 120.500 0.054 0.000 2.280 285 R HA 0.114 4.469 4.340 0.024 0.000 0.207 285 R C 2.591 178.942 176.300 0.086 0.000 1.043 285 R CA 0.924 57.057 56.100 0.055 0.000 1.006 285 R CB -0.302 30.025 30.300 0.046 0.000 0.885 285 R HN 0.570 nan 8.270 nan 0.000 0.467 286 G N 0.689 109.560 108.800 0.118 0.000 2.985 286 G HA2 -0.093 3.882 3.960 0.024 0.000 0.209 286 G HA3 -0.093 3.882 3.960 0.024 0.000 0.209 286 G C 1.161 176.148 174.900 0.145 0.000 1.165 286 G CA -0.228 44.973 45.100 0.168 0.000 0.776 286 G HN 0.105 nan 8.290 nan 0.000 0.541 287 L N 0.565 121.847 121.223 0.097 0.000 2.027 287 L HA -0.027 4.328 4.340 0.024 0.000 0.206 287 L C 2.726 179.571 176.870 -0.043 0.000 1.074 287 L CA 2.368 57.225 54.840 0.029 0.000 0.745 287 L CB -0.661 41.428 42.059 0.050 0.000 0.898 287 L HN 0.381 nan 8.230 nan 0.000 0.433 288 Q N -1.624 118.140 119.800 -0.061 0.000 2.096 288 Q HA -0.265 4.089 4.340 0.024 0.000 0.204 288 Q C 2.235 178.161 176.000 -0.124 0.000 0.982 288 Q CA 1.785 57.514 55.803 -0.124 0.000 0.850 288 Q CB -0.214 28.428 28.738 -0.159 0.000 0.901 288 Q HN 0.616 nan 8.270 nan 0.000 0.422 289 H N -0.948 118.099 119.070 -0.039 0.000 2.352 289 H HA -0.182 4.376 4.556 0.004 0.000 0.299 289 H C 1.816 177.106 175.328 -0.064 0.000 1.097 289 H CA 1.720 57.747 56.048 -0.036 0.000 1.311 289 H CB -0.426 29.337 29.762 0.001 0.000 1.377 289 H HN 0.433 nan 8.280 nan 0.000 0.504 290 Y N 1.331 121.570 120.300 -0.101 0.000 2.163 290 Y HA -0.161 4.402 4.550 0.021 0.000 0.288 290 Y C 2.546 178.248 175.900 -0.330 0.000 1.136 290 Y CA 1.086 59.023 58.100 -0.271 0.000 1.147 290 Y CB -0.627 37.485 38.460 -0.581 0.000 0.987 290 Y HN 0.013 nan 8.280 nan 0.000 0.509 291 L N -0.532 120.442 121.223 -0.415 0.000 2.046 291 L HA -0.252 4.102 4.340 0.024 0.000 0.208 291 L C 2.437 179.078 176.870 -0.382 0.000 1.077 291 L CA 1.298 55.789 54.840 -0.582 0.000 0.747 291 L CB -0.706 41.066 42.059 -0.479 0.000 0.896 291 L HN 0.280 nan 8.230 nan 0.000 0.432 292 L N -0.964 120.125 121.223 -0.223 0.000 2.141 292 L HA -0.171 4.183 4.340 0.024 0.000 0.209 292 L C 2.614 179.405 176.870 -0.131 0.000 1.094 292 L CA 1.169 55.931 54.840 -0.130 0.000 0.763 292 L CB -0.867 41.156 42.059 -0.061 0.000 0.908 292 L HN 0.255 nan 8.230 nan 0.000 0.437 293 T N 0.495 114.949 114.554 -0.166 0.000 2.684 293 T HA -0.165 4.199 4.350 0.024 0.000 0.267 293 T C 1.982 176.544 174.700 -0.231 0.000 1.036 293 T CA 1.306 63.305 62.100 -0.169 0.000 1.148 293 T CB -0.243 68.534 68.868 -0.151 0.000 0.863 293 T HN 0.198 nan 8.240 nan 0.000 0.436 294 L N 0.760 121.754 121.223 -0.381 0.000 2.042 294 L HA -0.127 4.227 4.340 0.024 0.000 0.210 294 L C 3.080 179.856 176.870 -0.156 0.000 1.076 294 L CA 1.362 56.012 54.840 -0.316 0.000 0.749 294 L CB -0.794 41.012 42.059 -0.422 0.000 0.893 294 L HN 0.247 nan 8.230 nan 0.000 0.432 295 A N -0.728 122.016 122.820 -0.126 0.000 1.902 295 A HA -0.247 4.087 4.320 0.024 0.000 0.217 295 A C 2.564 180.129 177.584 -0.031 0.000 1.181 295 A CA 2.105 54.118 52.037 -0.040 0.000 0.623 295 A CB -0.714 18.268 19.000 -0.030 0.000 0.818 295 A HN 0.379 nan 8.150 nan 0.000 0.443 296 S N -0.441 115.226 115.700 -0.055 0.000 2.368 296 S HA -0.137 4.347 4.470 0.024 0.000 0.225 296 S C 1.893 176.468 174.600 -0.041 0.000 1.030 296 S CA 1.558 59.737 58.200 -0.035 0.000 0.999 296 S CB -0.514 62.662 63.200 -0.040 0.000 0.844 296 S HN 0.491 nan 8.310 nan 0.000 0.459 297 I N 1.461 121.978 120.570 -0.088 0.000 2.202 297 I HA -0.103 4.081 4.170 0.024 0.000 0.242 297 I C 2.821 178.859 176.117 -0.131 0.000 1.091 297 I CA 1.065 62.285 61.300 -0.135 0.000 1.368 297 I CB -0.546 37.323 38.000 -0.218 0.000 1.058 297 I HN 0.365 nan 8.210 nan 0.000 0.410 298 A N 0.803 123.571 122.820 -0.087 0.000 1.902 298 A HA -0.273 4.061 4.320 0.024 0.000 0.217 298 A C 2.199 179.899 177.584 0.194 0.000 1.181 298 A CA 2.126 54.184 52.037 0.035 0.000 0.623 298 A CB -1.016 18.051 19.000 0.111 0.000 0.818 298 A HN 0.560 nan 8.150 nan 0.000 0.443 299 N N -0.314 118.464 118.700 0.131 0.000 2.166 299 N HA -0.220 4.534 4.740 0.024 0.000 0.186 299 N C 2.045 177.645 175.510 0.150 0.000 1.019 299 N CA 1.512 54.654 53.050 0.152 0.000 0.856 299 N CB -0.213 38.315 38.487 0.068 0.000 0.993 299 N HN 0.586 nan 8.380 nan 0.000 0.426 300 R N 0.661 121.209 120.500 0.080 0.000 2.096 300 R HA -0.032 4.323 4.340 0.024 0.000 0.235 300 R C 2.427 178.788 176.300 0.101 0.000 1.127 300 R CA 0.857 56.996 56.100 0.066 0.000 0.968 300 R CB -0.147 30.164 30.300 0.019 0.000 0.861 300 R HN 0.240 nan 8.270 nan 0.000 0.440 301 L N -0.659 120.606 121.223 0.069 0.000 2.017 301 L HA -0.181 4.173 4.340 0.024 0.000 0.208 301 L C 2.075 179.115 176.870 0.282 0.000 1.073 301 L CA 1.390 56.252 54.840 0.037 0.000 0.745 301 L CB -0.550 41.409 42.059 -0.167 0.000 0.894 301 L HN 0.231 nan 8.230 nan 0.000 0.432 302 Y N -0.001 120.510 120.300 0.352 0.000 2.465 302 Y HA -0.234 4.330 4.550 0.023 0.000 0.289 302 Y C 2.845 178.831 175.900 0.142 0.000 1.150 302 Y CA 1.365 59.635 58.100 0.283 0.000 1.293 302 Y CB -0.241 38.282 38.460 0.104 0.000 0.977 302 Y HN 0.298 nan 8.280 nan 0.000 0.556 303 S N -1.530 114.313 115.700 0.238 0.000 2.558 303 S HA -0.072 4.412 4.470 0.024 0.000 0.217 303 S C 0.613 175.288 174.600 0.124 0.000 0.975 303 S CA -0.240 58.020 58.200 0.100 0.000 0.912 303 S CB -0.473 62.759 63.200 0.054 0.000 0.776 303 S HN 0.365 nan 8.310 nan 0.000 0.526 304 H N 1.374 120.530 119.070 0.142 0.000 2.683 304 H HA 0.465 5.035 4.556 0.023 0.000 0.339 304 H C 1.358 176.767 175.328 0.135 0.000 1.081 304 H CA 0.579 56.707 56.048 0.134 0.000 1.432 304 H CB 1.462 31.314 29.762 0.151 0.000 1.462 304 H HN 0.240 nan 8.280 nan 0.000 0.557 305 A N 3.556 126.284 122.820 -0.154 0.000 2.070 305 A HA -0.183 4.151 4.320 0.024 0.000 0.220 305 A C 2.371 180.045 177.584 0.150 0.000 1.159 305 A CA 1.460 53.487 52.037 -0.017 0.000 0.656 305 A CB -0.629 18.309 19.000 -0.104 0.000 0.800 305 A HN 0.797 nan 8.150 nan 0.000 0.453 306 S N -0.229 115.731 115.700 0.433 0.000 2.440 306 S HA -0.114 4.371 4.470 0.024 0.000 0.238 306 S C 1.719 176.459 174.600 0.234 0.000 1.010 306 S CA 1.226 59.644 58.200 0.364 0.000 0.972 306 S CB -0.638 62.805 63.200 0.405 0.000 0.774 306 S HN 0.559 nan 8.310 nan 0.000 0.501 307 I N 1.309 121.965 120.570 0.143 0.000 2.928 307 I HA -0.047 4.137 4.170 0.024 0.000 0.266 307 I C 0.612 176.681 176.117 -0.080 0.000 1.234 307 I CA 0.781 61.973 61.300 -0.180 0.000 1.483 307 I CB -0.299 37.337 38.000 -0.607 0.000 1.097 307 I HN 0.300 nan 8.210 nan 0.000 0.455 308 E N 0.644 120.846 120.200 0.003 0.000 3.170 308 E HA -0.272 4.093 4.350 0.024 0.000 0.284 308 E C -0.451 176.160 176.600 0.017 0.000 0.967 308 E CA 0.525 56.935 56.400 0.017 0.000 0.919 308 E CB -1.829 27.884 29.700 0.021 0.000 1.469 308 E HN 0.629 nan 8.360 nan 0.000 0.444 309 N N -0.780 117.926 118.700 0.009 0.000 2.484 309 N HA 0.162 4.916 4.740 0.024 0.000 0.269 309 N C -1.366 174.182 175.510 0.063 0.000 1.237 309 N CA -0.738 52.336 53.050 0.040 0.000 0.838 309 N CB 1.140 39.639 38.487 0.020 0.000 1.593 309 N HN 0.092 nan 8.380 nan 0.000 0.485 310 H N 2.121 121.200 119.070 0.014 0.000 2.761 310 H HA 0.492 5.062 4.556 0.022 0.000 0.284 310 H C -1.100 174.240 175.328 0.021 0.000 1.105 310 H CA 0.073 56.136 56.048 0.024 0.000 1.352 310 H CB 0.010 29.785 29.762 0.021 0.000 1.423 310 H HN 0.467 nan 8.280 nan 0.000 0.464 311 I N 5.898 126.442 120.570 -0.044 0.000 2.569 311 I HA 0.356 4.540 4.170 0.024 0.000 0.290 311 I C -0.418 175.655 176.117 -0.074 0.000 1.088 311 I CA -0.763 60.536 61.300 -0.001 0.000 1.047 311 I CB 1.704 39.688 38.000 -0.026 0.000 1.237 311 I HN 0.350 nan 8.210 nan 0.000 0.421 312 R N 5.780 126.259 120.500 -0.035 0.000 2.837 312 R HA 0.704 5.058 4.340 0.024 0.000 0.271 312 R C -1.324 174.943 176.300 -0.055 0.000 0.993 312 R CA -1.006 55.078 56.100 -0.026 0.000 0.931 312 R CB 2.348 32.670 30.300 0.037 0.000 1.206 312 R HN 0.508 nan 8.270 nan 0.000 0.474 313 L N 1.063 122.261 121.223 -0.041 0.000 2.307 313 L HA 0.724 5.078 4.340 0.024 0.000 0.284 313 L C -0.001 176.871 176.870 0.004 0.000 1.023 313 L CA -0.997 53.819 54.840 -0.041 0.000 0.810 313 L CB 1.861 43.899 42.059 -0.037 0.000 1.231 313 L HN 0.606 nan 8.230 nan 0.000 0.423 314 A N 3.429 126.257 122.820 0.014 0.000 2.363 314 A HA 0.605 4.939 4.320 0.024 0.000 0.296 314 A C -0.552 177.051 177.584 0.032 0.000 1.237 314 A CA -0.474 51.580 52.037 0.029 0.000 0.773 314 A CB 1.116 20.141 19.000 0.041 0.000 1.153 314 A HN 0.399 nan 8.150 nan 0.000 0.473 315 V N 3.835 123.763 119.914 0.024 0.000 2.479 315 V HA 0.152 4.286 4.120 0.024 0.000 0.281 315 V C 1.417 177.530 176.094 0.031 0.000 1.031 315 V CA 0.734 63.048 62.300 0.022 0.000 1.038 315 V CB 0.935 32.761 31.823 0.004 0.000 0.981 315 V HN 1.044 nan 8.190 nan 0.000 0.478 316 V N 1.709 121.649 119.914 0.045 0.000 3.635 316 V HA 0.471 4.605 4.120 0.024 0.000 0.266 316 V C 0.439 176.571 176.094 0.062 0.000 1.316 316 V CA 0.392 62.730 62.300 0.063 0.000 1.060 316 V CB -0.086 31.797 31.823 0.100 0.000 0.820 316 V HN 0.744 nan 8.190 nan 0.000 0.447 317 K N -0.020 120.403 120.400 0.038 0.000 2.557 317 K HA 0.689 5.023 4.320 0.024 0.000 0.261 317 K C -2.174 174.430 176.600 0.005 0.000 0.932 317 K CA -0.488 55.821 56.287 0.036 0.000 0.829 317 K CB 3.103 35.647 32.500 0.073 0.000 1.358 317 K HN 0.002 nan 8.250 nan 0.000 0.430 318 V N 3.266 123.189 119.914 0.015 0.000 2.531 318 V HA 0.500 4.634 4.120 0.024 0.000 0.301 318 V C -0.956 175.156 176.094 0.030 0.000 1.034 318 V CA -0.836 61.467 62.300 0.006 0.000 0.865 318 V CB 1.826 33.635 31.823 -0.024 0.000 0.995 318 V HN 0.508 nan 8.190 nan 0.000 0.424 319 V N 5.371 125.310 119.914 0.041 0.000 2.531 319 V HA 0.514 4.648 4.120 0.024 0.000 0.301 319 V C -0.416 175.707 176.094 0.049 0.000 1.034 319 V CA -0.607 61.734 62.300 0.070 0.000 0.865 319 V CB 2.206 34.096 31.823 0.112 0.000 0.995 319 V HN 0.601 nan 8.190 nan 0.000 0.424 320 V N 6.479 126.420 119.914 0.045 0.000 2.398 320 V HA 0.489 4.623 4.120 0.024 0.000 0.286 320 V C -0.039 176.074 176.094 0.032 0.000 1.026 320 V CA -0.459 61.857 62.300 0.026 0.000 0.868 320 V CB 1.595 33.430 31.823 0.021 0.000 0.982 320 V HN 0.624 nan 8.190 nan 0.000 0.443 321 L N 3.715 124.940 121.223 0.003 0.000 2.360 321 L HA 0.739 5.094 4.340 0.024 0.000 0.271 321 L C 1.013 177.885 176.870 0.002 0.000 1.057 321 L CA -0.194 54.644 54.840 -0.002 0.000 0.803 321 L CB 1.304 43.317 42.059 -0.076 0.000 1.207 321 L HN 0.748 nan 8.230 nan 0.000 0.445 322 G N -0.445 108.364 108.800 0.015 0.000 2.557 322 G HA2 0.239 4.214 3.960 0.024 0.000 0.302 322 G HA3 0.239 4.214 3.960 0.024 0.000 0.302 322 G C -0.321 174.580 174.900 0.001 0.000 1.311 322 G CA -0.101 45.007 45.100 0.012 0.000 1.030 322 G HN 0.712 nan 8.290 nan 0.000 0.509 323 D N -2.309 118.093 120.400 0.003 0.000 2.498 323 D HA 0.027 4.681 4.640 0.024 0.000 0.223 323 D C 2.168 178.471 176.300 0.006 0.000 1.125 323 D CA 0.255 54.254 54.000 -0.002 0.000 0.835 323 D CB 0.349 41.145 40.800 -0.006 0.000 1.086 323 D HN 0.452 nan 8.370 nan 0.000 0.510 324 K N -0.638 119.769 120.400 0.012 0.000 2.057 324 K HA -0.057 4.277 4.320 0.024 0.000 0.206 324 K C 0.083 176.694 176.600 0.019 0.000 1.050 324 K CA 1.150 57.445 56.287 0.014 0.000 0.935 324 K CB 0.192 32.702 32.500 0.016 0.000 0.715 324 K HN -0.093 nan 8.250 nan 0.000 0.439 325 D N 0.872 121.287 120.400 0.026 0.000 2.714 325 D HA 0.205 4.859 4.640 0.024 0.000 0.264 325 D C -1.430 174.897 176.300 0.045 0.000 1.231 325 D CA -0.435 53.586 54.000 0.034 0.000 0.802 325 D CB 0.533 41.355 40.800 0.036 0.000 1.319 325 D HN 0.087 nan 8.370 nan 0.000 0.528 326 K N 0.009 120.431 120.400 0.036 0.000 2.382 326 K HA 0.153 4.487 4.320 0.024 0.000 0.275 326 K C 1.389 178.032 176.600 0.072 0.000 1.009 326 K CA 0.070 56.379 56.287 0.037 0.000 0.970 326 K CB 0.911 33.414 32.500 0.004 0.000 0.934 326 K HN 0.244 nan 8.250 nan 0.000 0.479 327 S N 2.219 117.990 115.700 0.118 0.000 2.524 327 S HA 0.046 4.530 4.470 0.024 0.000 0.216 327 S C 0.189 174.912 174.600 0.205 0.000 0.987 327 S CA -0.292 58.045 58.200 0.228 0.000 0.909 327 S CB 0.056 63.505 63.200 0.414 0.000 0.781 327 S HN 0.430 nan 8.310 nan 0.000 0.521 328 L N 2.085 123.292 121.223 -0.026 0.000 2.410 328 L HA 0.556 4.910 4.340 0.024 0.000 0.270 328 L C -1.394 175.415 176.870 -0.101 0.000 0.983 328 L CA -0.445 54.288 54.840 -0.178 0.000 0.822 328 L CB 1.890 43.549 42.059 -0.667 0.000 1.285 328 L HN -0.057 nan 8.230 nan 0.000 0.409 329 E N 4.808 124.984 120.200 -0.039 0.000 2.089 329 E HA 0.340 4.704 4.350 0.024 0.000 0.284 329 E C -1.016 175.555 176.600 -0.047 0.000 1.023 329 E CA -0.283 56.100 56.400 -0.029 0.000 0.819 329 E CB 1.771 31.473 29.700 0.004 0.000 1.076 329 E HN 0.408 nan 8.360 nan 0.000 0.396 330 V N 2.831 122.704 119.914 -0.068 0.000 2.398 330 V HA 0.381 4.515 4.120 0.024 0.000 0.286 330 V C 0.372 176.433 176.094 -0.055 0.000 1.026 330 V CA -0.471 61.782 62.300 -0.078 0.000 0.868 330 V CB 1.426 33.182 31.823 -0.113 0.000 0.982 330 V HN 0.746 nan 8.190 nan 0.000 0.443 331 S N 3.650 119.321 115.700 -0.049 0.000 2.732 331 S HA 0.534 5.018 4.470 0.024 0.000 0.293 331 S C 0.225 174.800 174.600 -0.043 0.000 1.159 331 S CA -0.937 57.239 58.200 -0.039 0.000 0.847 331 S CB 1.980 65.162 63.200 -0.031 0.000 1.169 331 S HN 0.514 nan 8.310 nan 0.000 0.501 332 K N 0.366 120.743 120.400 -0.038 0.000 2.486 332 K HA 0.105 4.439 4.320 0.024 0.000 0.194 332 K C 0.270 176.840 176.600 -0.050 0.000 1.033 332 K CA 0.132 56.396 56.287 -0.039 0.000 1.004 332 K CB -0.240 32.241 32.500 -0.032 0.000 0.798 332 K HN 0.467 nan 8.250 nan 0.000 0.495 333 N N 1.341 120.009 118.700 -0.054 0.000 2.415 333 N HA 0.050 4.805 4.740 0.024 0.000 0.250 333 N C 0.456 175.921 175.510 -0.076 0.000 1.127 333 N CA -0.004 53.001 53.050 -0.075 0.000 0.945 333 N CB 1.223 39.669 38.487 -0.069 0.000 1.196 333 N HN 0.065 nan 8.380 nan 0.000 0.499 334 A N 4.368 127.135 122.820 -0.088 0.000 1.877 334 A HA -0.106 4.228 4.320 0.024 0.000 0.216 334 A C 2.108 179.657 177.584 -0.058 0.000 1.186 334 A CA 1.852 53.848 52.037 -0.068 0.000 0.620 334 A CB -0.755 18.209 19.000 -0.061 0.000 0.822 334 A HN 0.717 nan 8.150 nan 0.000 0.443 335 A N -1.033 121.729 122.820 -0.097 0.000 1.877 335 A HA -0.085 4.249 4.320 0.024 0.000 0.216 335 A C 2.322 179.897 177.584 -0.016 0.000 1.186 335 A CA 2.333 54.336 52.037 -0.056 0.000 0.620 335 A CB -1.286 17.653 19.000 -0.102 0.000 0.822 335 A HN 0.436 nan 8.150 nan 0.000 0.443 336 T N -0.378 114.157 114.554 -0.031 0.000 2.777 336 T HA -0.098 4.266 4.350 0.024 0.000 0.266 336 T C 2.000 176.711 174.700 0.017 0.000 1.040 336 T CA 1.840 63.939 62.100 -0.001 0.000 1.141 336 T CB -0.523 68.338 68.868 -0.011 0.000 0.868 336 T HN 0.531 nan 8.240 nan 0.000 0.444 337 T N 2.410 116.965 114.554 0.001 0.000 2.746 337 T HA -0.036 4.328 4.350 0.024 0.000 0.267 337 T C 1.890 176.629 174.700 0.065 0.000 1.039 337 T CA 0.800 62.907 62.100 0.011 0.000 1.142 337 T CB -0.459 68.390 68.868 -0.033 0.000 0.866 337 T HN 0.107 nan 8.240 nan 0.000 0.444 338 L N 1.525 122.783 121.223 0.059 0.000 2.012 338 L HA -0.036 4.318 4.340 0.024 0.000 0.210 338 L C 2.363 179.314 176.870 0.135 0.000 1.073 338 L CA 1.943 56.851 54.840 0.114 0.000 0.748 338 L CB -0.581 41.522 42.059 0.073 0.000 0.891 338 L HN 0.116 nan 8.230 nan 0.000 0.431 339 K N -0.766 119.687 120.400 0.088 0.000 2.032 339 K HA -0.219 4.115 4.320 0.024 0.000 0.209 339 K C 1.938 178.602 176.600 0.106 0.000 1.048 339 K CA 1.897 58.232 56.287 0.080 0.000 0.927 339 K CB -0.146 32.388 32.500 0.058 0.000 0.712 339 K HN 0.393 nan 8.250 nan 0.000 0.441 340 N N 0.087 118.857 118.700 0.116 0.000 2.142 340 N HA -0.154 4.600 4.740 0.024 0.000 0.186 340 N C 1.607 177.245 175.510 0.214 0.000 1.023 340 N CA 1.063 54.197 53.050 0.139 0.000 0.852 340 N CB -0.438 38.111 38.487 0.102 0.000 0.998 340 N HN 0.184 nan 8.380 nan 0.000 0.424 341 F N 1.825 121.810 119.950 0.060 0.000 2.102 341 F HA -0.155 4.385 4.527 0.021 0.000 0.298 341 F C 2.261 178.181 175.800 0.199 0.000 1.105 341 F CA 0.815 58.866 58.000 0.085 0.000 1.239 341 F CB -0.659 38.338 39.000 -0.006 0.000 0.991 341 F HN 0.006 nan 8.300 nan 0.000 0.474 342 c N 0.831 119.451 118.600 0.032 0.000 2.413 342 c HA -0.190 4.395 4.570 0.024 0.000 0.276 342 c C 2.811 176.903 174.090 0.004 0.000 1.248 342 c CA 1.496 57.791 56.329 -0.057 0.000 1.742 342 c CB -1.219 41.309 42.510 0.029 0.000 2.017 342 c HN 0.522 nan 8.230 nan 0.000 0.481 343 K N -0.695 119.757 120.400 0.085 0.000 2.002 343 K HA -0.225 4.109 4.320 0.024 0.000 0.209 343 K C 2.031 178.726 176.600 0.159 0.000 1.048 343 K CA 1.836 58.202 56.287 0.131 0.000 0.930 343 K CB -0.393 32.186 32.500 0.132 0.000 0.714 343 K HN 0.656 nan 8.250 nan 0.000 0.438 344 W N 2.342 123.632 121.300 -0.018 0.000 2.318 344 W HA -0.324 4.348 4.660 0.019 0.000 0.313 344 W C 2.208 178.704 176.519 -0.039 0.000 1.221 344 W CA 2.619 59.958 57.345 -0.009 0.000 1.266 344 W CB -0.230 29.246 29.460 0.027 0.000 1.150 344 W HN 0.342 nan 8.180 nan 0.000 0.496 345 Q N -1.619 118.247 119.800 0.110 0.000 2.167 345 Q HA -0.243 4.111 4.340 0.024 0.000 0.202 345 Q C 2.188 178.243 176.000 0.093 0.000 0.970 345 Q CA 2.222 58.029 55.803 0.007 0.000 0.855 345 Q CB -1.460 27.123 28.738 -0.258 0.000 0.911 345 Q HN 0.606 nan 8.270 nan 0.000 0.438 346 H N 0.460 119.507 119.070 -0.039 0.000 2.326 346 H HA -0.038 4.532 4.556 0.023 0.000 0.301 346 H C 1.769 177.057 175.328 -0.067 0.000 1.081 346 H CA 1.578 57.603 56.048 -0.037 0.000 1.334 346 H CB 0.301 30.047 29.762 -0.028 0.000 1.385 346 H HN 0.457 nan 8.280 nan 0.000 0.504 347 Q N -0.537 119.159 119.800 -0.174 0.000 2.096 347 Q HA -0.228 4.127 4.340 0.024 0.000 0.204 347 Q C 2.259 178.098 176.000 -0.268 0.000 0.982 347 Q CA 1.805 57.455 55.803 -0.254 0.000 0.850 347 Q CB -0.216 28.411 28.738 -0.185 0.000 0.901 347 Q HN 0.595 nan 8.270 nan 0.000 0.422 348 H N 0.530 119.362 119.070 -0.397 0.000 2.353 348 H HA -0.105 4.464 4.556 0.021 0.000 0.300 348 H C 1.910 177.130 175.328 -0.179 0.000 1.090 348 H CA 1.635 57.467 56.048 -0.359 0.000 1.327 348 H CB 0.109 29.555 29.762 -0.527 0.000 1.383 348 H HN 0.124 nan 8.280 nan 0.000 0.508 349 N N 0.040 118.680 118.700 -0.100 0.000 2.142 349 N HA -0.118 4.636 4.740 0.024 0.000 0.186 349 N C 1.659 177.016 175.510 -0.255 0.000 1.023 349 N CA 1.321 54.192 53.050 -0.300 0.000 0.852 349 N CB -0.015 38.193 38.487 -0.465 0.000 0.998 349 N HN 0.546 nan 8.380 nan 0.000 0.424 350 Q N -0.334 119.301 119.800 -0.276 0.000 2.187 350 Q HA -0.009 4.345 4.340 0.024 0.000 0.199 350 Q C 1.358 177.245 176.000 -0.190 0.000 0.957 350 Q CA 0.406 56.070 55.803 -0.232 0.000 0.857 350 Q CB 0.064 28.611 28.738 -0.317 0.000 0.929 350 Q HN 0.356 nan 8.270 nan 0.000 0.453 351 L N 1.002 122.089 121.223 -0.226 0.000 2.747 351 L HA 0.226 4.580 4.340 0.024 0.000 0.248 351 L C 0.375 177.114 176.870 -0.219 0.000 1.191 351 L CA -0.375 54.342 54.840 -0.205 0.000 1.003 351 L CB -0.307 41.620 42.059 -0.219 0.000 1.235 351 L HN -0.118 nan 8.230 nan 0.000 0.426 352 G N -0.263 108.415 108.800 -0.204 0.000 2.378 352 G HA2 0.139 4.113 3.960 0.024 0.000 0.255 352 G HA3 0.139 4.113 3.960 0.024 0.000 0.255 352 G C -0.149 174.609 174.900 -0.236 0.000 1.270 352 G CA -0.169 44.806 45.100 -0.207 0.000 0.876 352 G HN 0.430 nan 8.290 nan 0.000 0.521 353 D N 0.905 121.169 120.400 -0.228 0.000 2.096 353 D HA -0.037 4.617 4.640 0.024 0.000 0.207 353 D C 0.964 177.028 176.300 -0.392 0.000 0.976 353 D CA 0.759 54.612 54.000 -0.244 0.000 0.875 353 D CB -0.157 40.549 40.800 -0.156 0.000 1.009 353 D HN 0.511 nan 8.370 nan 0.000 0.449 354 D N -0.887 119.349 120.400 -0.273 0.000 2.455 354 D HA -0.023 4.631 4.640 0.024 0.000 0.241 354 D C 0.260 176.384 176.300 -0.293 0.000 1.138 354 D CA 0.327 54.171 54.000 -0.261 0.000 0.877 354 D CB 0.599 41.338 40.800 -0.101 0.000 1.187 354 D HN 0.206 nan 8.370 nan 0.000 0.451 355 H N 1.522 120.574 119.070 -0.030 0.000 2.544 355 H HA 0.121 4.691 4.556 0.024 0.000 0.269 355 H C 1.283 176.596 175.328 -0.025 0.000 0.970 355 H CA 0.297 56.322 56.048 -0.037 0.000 1.219 355 H CB 0.393 30.128 29.762 -0.045 0.000 1.421 355 H HN 0.538 nan 8.280 nan 0.000 0.555 356 E N 1.306 121.551 120.200 0.075 0.000 2.268 356 E HA -0.092 4.272 4.350 0.024 0.000 0.195 356 E C 0.173 176.812 176.600 0.066 0.000 0.995 356 E CA 0.275 56.709 56.400 0.057 0.000 0.836 356 E CB 0.170 29.896 29.700 0.043 0.000 0.763 356 E HN 0.698 nan 8.360 nan 0.000 0.491 357 E N 1.212 121.441 120.200 0.048 0.000 2.166 357 E HA 0.084 4.448 4.350 0.024 0.000 0.279 357 E C -0.264 176.394 176.600 0.097 0.000 1.095 357 E CA 0.181 56.623 56.400 0.069 0.000 0.888 357 E CB 0.527 30.251 29.700 0.040 0.000 1.041 357 E HN 0.120 nan 8.360 nan 0.000 0.414 358 H N 3.088 122.155 119.070 -0.005 0.000 3.012 358 H HA 0.276 4.847 4.556 0.024 0.000 0.367 358 H C -1.654 173.686 175.328 0.020 0.000 1.211 358 H CA -0.932 55.054 56.048 -0.103 0.000 1.139 358 H CB 1.586 31.299 29.762 -0.081 0.000 1.838 358 H HN 0.620 nan 8.280 nan 0.000 0.550 359 Y N 0.821 120.802 120.300 -0.531 0.000 2.536 359 Y HA 0.350 4.915 4.550 0.024 0.000 0.347 359 Y C 0.150 175.735 175.900 -0.525 0.000 1.000 359 Y CA -1.020 56.874 58.100 -0.345 0.000 1.051 359 Y CB 0.917 39.302 38.460 -0.126 0.000 1.259 359 Y HN 0.376 nan 8.280 nan 0.000 0.468 360 D N 1.171 121.569 120.400 -0.003 0.000 2.271 360 D HA 0.285 4.939 4.640 0.024 0.000 0.206 360 D C 0.092 176.459 176.300 0.113 0.000 0.967 360 D CA 1.098 55.128 54.000 0.050 0.000 0.867 360 D CB 0.508 41.368 40.800 0.101 0.000 0.960 360 D HN 0.648 nan 8.370 nan 0.000 0.509 361 A N -0.079 122.844 122.820 0.171 0.000 2.574 361 A HA 0.718 5.052 4.320 0.024 0.000 0.297 361 A C -1.488 176.188 177.584 0.154 0.000 1.062 361 A CA -0.480 51.651 52.037 0.157 0.000 0.686 361 A CB 1.903 20.962 19.000 0.097 0.000 1.285 361 A HN 0.025 nan 8.150 nan 0.000 0.403 362 A N 1.904 124.816 122.820 0.153 0.000 2.343 362 A HA 0.746 5.081 4.320 0.024 0.000 0.316 362 A C -0.930 176.849 177.584 0.325 0.000 1.104 362 A CA -0.391 51.731 52.037 0.141 0.000 0.768 362 A CB 0.559 19.596 19.000 0.063 0.000 1.213 362 A HN 0.719 nan 8.150 nan 0.000 0.456 363 I N 3.209 123.922 120.570 0.238 0.000 2.410 363 I HA 0.312 4.496 4.170 0.024 0.000 0.286 363 I C -0.674 175.280 176.117 -0.271 0.000 1.009 363 I CA -0.627 60.662 61.300 -0.018 0.000 1.111 363 I CB 1.160 39.080 38.000 -0.133 0.000 1.262 363 I HN 0.605 nan 8.210 nan 0.000 0.443 364 L N 7.183 127.957 121.223 -0.747 0.000 2.292 364 L HA 0.564 4.918 4.340 0.024 0.000 0.284 364 L C -1.205 175.229 176.870 -0.727 0.000 1.065 364 L CA 0.276 54.548 54.840 -0.947 0.000 0.806 364 L CB 0.631 41.722 42.059 -1.614 0.000 1.175 364 L HN 0.224 nan 8.230 nan 0.000 0.431 365 F N 3.325 123.118 119.950 -0.262 0.000 2.436 365 F HA 0.649 5.194 4.527 0.030 0.000 0.340 365 F C 0.549 176.278 175.800 -0.119 0.000 1.113 365 F CA -0.393 57.527 58.000 -0.135 0.000 1.022 365 F CB 2.013 40.974 39.000 -0.065 0.000 1.128 365 F HN 0.485 nan 8.300 nan 0.000 0.466 366 T N 2.028 116.619 114.554 0.063 0.000 2.903 366 T HA 0.391 4.755 4.350 0.024 0.000 0.299 366 T C 0.624 175.368 174.700 0.074 0.000 1.093 366 T CA -0.653 61.466 62.100 0.033 0.000 1.002 366 T CB 1.381 70.219 68.868 -0.050 0.000 1.127 366 T HN 0.722 nan 8.240 nan 0.000 0.488 367 R N 0.985 121.521 120.500 0.060 0.000 2.300 367 R HA 0.169 4.523 4.340 0.024 0.000 0.199 367 R C 0.157 176.469 176.300 0.020 0.000 0.920 367 R CA -0.109 56.023 56.100 0.053 0.000 1.046 367 R CB 0.285 30.607 30.300 0.037 0.000 0.984 367 R HN 0.555 nan 8.270 nan 0.000 0.493 368 E N 1.993 122.194 120.200 0.002 0.000 2.415 368 E HA -0.081 4.283 4.350 0.024 0.000 0.263 368 E C -0.480 176.115 176.600 -0.009 0.000 0.995 368 E CA 0.238 56.631 56.400 -0.012 0.000 0.915 368 E CB 0.526 30.210 29.700 -0.027 0.000 0.951 368 E HN -0.004 nan 8.360 nan 0.000 0.449 369 D N 3.691 124.086 120.400 -0.008 0.000 2.346 369 D HA 0.007 4.661 4.640 0.024 0.000 0.267 369 D C -0.289 176.002 176.300 -0.016 0.000 1.320 369 D CA 0.004 54.000 54.000 -0.007 0.000 0.951 369 D CB -0.157 40.639 40.800 -0.006 0.000 1.079 369 D HN 0.257 nan 8.370 nan 0.000 0.509 370 L N 3.425 124.638 121.223 -0.017 0.000 2.453 370 L HA 0.180 4.534 4.340 0.024 0.000 0.272 370 L C -0.035 176.818 176.870 -0.028 0.000 1.182 370 L CA -0.472 54.351 54.840 -0.029 0.000 0.858 370 L CB 0.707 42.748 42.059 -0.029 0.000 1.120 370 L HN 0.431 nan 8.230 nan 0.000 0.474 371 c N 3.132 121.705 118.600 -0.044 0.000 2.340 371 c HA 0.630 5.214 4.570 0.024 0.000 0.323 371 c C 0.951 174.988 174.090 -0.088 0.000 1.260 371 c CA -0.866 55.433 56.329 -0.050 0.000 1.464 371 c CB 0.473 42.953 42.510 -0.051 0.000 2.156 371 c HN 0.972 nan 8.230 nan 0.000 0.476 372 G N 0.754 109.511 108.800 -0.072 0.000 2.510 372 G HA2 0.225 4.199 3.960 0.024 0.000 0.280 372 G HA3 0.225 4.199 3.960 0.024 0.000 0.280 372 G C 0.756 175.537 174.900 -0.198 0.000 1.386 372 G CA -0.158 44.870 45.100 -0.120 0.000 1.047 372 G HN 0.860 nan 8.290 nan 0.000 0.527 373 H N -0.904 118.041 119.070 -0.207 0.000 2.521 373 H HA -0.021 4.549 4.556 0.024 0.000 0.286 373 H C 1.618 176.665 175.328 -0.470 0.000 1.034 373 H CA 1.271 57.099 56.048 -0.367 0.000 1.278 373 H CB 0.383 29.847 29.762 -0.497 0.000 1.386 373 H HN 0.474 nan 8.280 nan 0.000 0.567 374 H N -1.094 118.037 119.070 0.103 0.000 2.695 374 H HA 0.196 4.766 4.556 0.023 0.000 0.267 374 H C 0.927 176.274 175.328 0.032 0.000 0.973 374 H CA 0.772 56.859 56.048 0.064 0.000 1.223 374 H CB 1.002 30.798 29.762 0.058 0.000 1.442 374 H HN 0.245 nan 8.280 nan 0.000 0.478 375 S N -1.034 114.730 115.700 0.107 0.000 2.636 375 S HA 0.126 4.610 4.470 0.024 0.000 0.266 375 S C -0.024 174.590 174.600 0.024 0.000 1.147 375 S CA -0.451 57.784 58.200 0.058 0.000 0.815 375 S CB 0.861 64.099 63.200 0.062 0.000 1.119 375 S HN 0.159 nan 8.310 nan 0.000 0.470 376 c N 1.263 119.869 118.600 0.011 0.000 2.673 376 c HA 0.301 4.885 4.570 0.024 0.000 0.274 376 c C 1.476 175.568 174.090 0.003 0.000 1.276 376 c CA -0.087 56.242 56.329 -0.000 0.000 1.701 376 c CB -1.848 40.659 42.510 -0.005 0.000 1.836 376 c HN 0.819 nan 8.230 nan 0.000 0.596 377 D N 0.811 121.216 120.400 0.007 0.000 2.219 377 D HA -0.066 4.589 4.640 0.024 0.000 0.205 377 D C 1.366 177.661 176.300 -0.009 0.000 0.970 377 D CA 1.007 55.006 54.000 -0.002 0.000 0.851 377 D CB -0.281 40.515 40.800 -0.006 0.000 0.943 377 D HN 0.388 nan 8.370 nan 0.000 0.488 378 T N -0.042 114.512 114.554 -0.001 0.000 2.932 378 T HA 0.102 4.466 4.350 0.024 0.000 0.312 378 T C 1.147 175.842 174.700 -0.008 0.000 1.071 378 T CA 0.014 62.111 62.100 -0.005 0.000 1.128 378 T CB 0.405 69.282 68.868 0.015 0.000 0.984 378 T HN -0.025 nan 8.240 nan 0.000 0.549 379 L N 3.493 124.706 121.223 -0.016 0.000 2.858 379 L HA 0.467 4.821 4.340 0.024 0.000 0.251 379 L C 1.029 177.898 176.870 -0.002 0.000 1.149 379 L CA -0.268 54.571 54.840 -0.001 0.000 0.955 379 L CB 0.444 42.505 42.059 0.003 0.000 1.289 379 L HN 0.821 nan 8.230 nan 0.000 0.542 380 G N 0.251 109.052 108.800 0.002 0.000 2.489 380 G HA2 0.528 4.502 3.960 0.024 0.000 0.291 380 G HA3 0.528 4.502 3.960 0.024 0.000 0.291 380 G C -1.906 173.030 174.900 0.061 0.000 1.487 380 G CA -0.417 44.693 45.100 0.016 0.000 0.795 380 G HN -0.157 nan 8.290 nan 0.000 0.513 381 M N 0.309 119.947 119.600 0.063 0.000 2.471 381 M HA 0.729 5.223 4.480 0.024 0.000 0.284 381 M C -1.609 174.743 176.300 0.086 0.000 1.203 381 M CA -0.576 54.773 55.300 0.083 0.000 0.915 381 M CB 2.193 34.816 32.600 0.038 0.000 1.734 381 M HN 1.798 nan 8.290 nan 0.000 0.485 382 A N 2.373 125.244 122.820 0.084 0.000 2.589 382 A HA 0.616 4.950 4.320 0.024 0.000 0.296 382 A C -1.703 175.884 177.584 0.005 0.000 1.062 382 A CA -0.814 51.271 52.037 0.081 0.000 0.686 382 A CB 1.406 20.497 19.000 0.152 0.000 1.282 382 A HN 0.772 nan 8.150 nan 0.000 0.404 383 D N 0.178 120.586 120.400 0.013 0.000 2.361 383 D HA 0.356 5.010 4.640 0.024 0.000 0.239 383 D C -0.206 176.072 176.300 -0.037 0.000 1.200 383 D CA 0.437 54.422 54.000 -0.025 0.000 0.915 383 D CB 1.237 42.036 40.800 -0.003 0.000 1.170 383 D HN 0.210 nan 8.370 nan 0.000 0.444 384 V N 0.637 120.506 119.914 -0.076 0.000 2.347 384 V HA 0.488 4.622 4.120 0.024 0.000 0.280 384 V C 1.078 177.143 176.094 -0.049 0.000 1.021 384 V CA 0.126 62.374 62.300 -0.086 0.000 0.847 384 V CB 0.824 32.550 31.823 -0.161 0.000 0.990 384 V HN 0.891 nan 8.190 nan 0.000 0.444 385 G N 4.146 112.925 108.800 -0.035 0.000 2.157 385 G HA2 -0.252 3.722 3.960 0.024 0.000 0.248 385 G HA3 -0.252 3.722 3.960 0.024 0.000 0.248 385 G C 0.575 175.610 174.900 0.225 0.000 0.979 385 G CA 0.411 45.582 45.100 0.117 0.000 0.650 385 G HN 1.044 nan 8.290 nan 0.000 0.529 386 T N -1.658 112.966 114.554 0.116 0.000 3.176 386 T HA 0.479 4.843 4.350 0.024 0.000 0.263 386 T C 1.979 176.750 174.700 0.117 0.000 1.021 386 T CA 0.474 62.628 62.100 0.089 0.000 0.905 386 T CB 0.312 69.200 68.868 0.033 0.000 1.057 386 T HN 0.421 nan 8.240 nan 0.000 0.558 387 I N 0.345 121.024 120.570 0.181 0.000 2.399 387 I HA -0.142 4.042 4.170 0.024 0.000 0.254 387 I C 1.127 177.330 176.117 0.143 0.000 1.146 387 I CA 1.028 62.422 61.300 0.156 0.000 1.412 387 I CB 0.072 38.173 38.000 0.169 0.000 1.076 387 I HN 0.397 nan 8.210 nan 0.000 0.432 388 c N 0.392 119.079 118.600 0.145 0.000 2.778 388 c HA 0.296 4.880 4.570 0.024 0.000 0.294 388 c C 0.761 174.896 174.090 0.075 0.000 1.331 388 c CA -0.368 56.025 56.329 0.106 0.000 1.741 388 c CB -1.233 41.329 42.510 0.087 0.000 2.106 388 c HN 0.274 nan 8.230 nan 0.000 0.603 389 S N 2.367 118.103 115.700 0.060 0.000 2.532 389 S HA 0.227 4.711 4.470 0.024 0.000 0.318 389 S C -1.724 172.878 174.600 0.003 0.000 1.083 389 S CA -0.456 57.756 58.200 0.020 0.000 1.131 389 S CB 1.149 64.347 63.200 -0.003 0.000 0.973 389 S HN 0.221 nan 8.310 nan 0.000 0.468 390 P HA -0.186 nan 4.420 nan 0.000 0.217 390 P C 1.310 178.546 177.300 -0.106 0.000 1.148 390 P CA 0.917 64.038 63.100 0.036 0.000 0.828 390 P CB 0.291 32.085 31.700 0.156 0.000 0.783 391 E N -0.742 119.229 120.200 -0.382 0.000 2.204 391 E HA -0.159 4.205 4.350 0.024 0.000 0.195 391 E C 1.110 177.588 176.600 -0.204 0.000 0.990 391 E CA 0.842 56.890 56.400 -0.587 0.000 0.821 391 E CB 0.100 29.455 29.700 -0.575 0.000 0.750 391 E HN -0.010 nan 8.360 nan 0.000 0.477 392 R N -0.277 120.161 120.500 -0.103 0.000 2.600 392 R HA 0.169 4.523 4.340 0.024 0.000 0.392 392 R C -0.234 176.074 176.300 0.013 0.000 1.032 392 R CA 0.010 56.089 56.100 -0.034 0.000 1.139 392 R CB 0.812 31.094 30.300 -0.030 0.000 1.400 392 R HN -0.123 nan 8.270 nan 0.000 0.566 393 S N 1.511 117.228 115.700 0.028 0.000 3.170 393 S HA 0.327 4.811 4.470 0.024 0.000 0.257 393 S C -0.146 174.509 174.600 0.092 0.000 1.284 393 S CA -0.422 57.819 58.200 0.068 0.000 0.973 393 S CB -0.674 62.576 63.200 0.084 0.000 1.330 393 S HN 0.404 nan 8.310 nan 0.000 0.493 394 c N 1.601 120.261 118.600 0.101 0.000 3.239 394 c HA 0.989 5.573 4.570 0.024 0.000 0.329 394 c C -0.385 173.812 174.090 0.178 0.000 1.252 394 c CA -0.966 55.461 56.329 0.162 0.000 1.323 394 c CB 0.635 43.217 42.510 0.120 0.000 1.663 394 c HN 0.825 nan 8.230 nan 0.000 0.487 395 A N 0.827 123.784 122.820 0.228 0.000 2.572 395 A HA 0.920 5.255 4.320 0.024 0.000 0.295 395 A C -1.435 176.142 177.584 -0.012 0.000 1.072 395 A CA -0.529 51.571 52.037 0.104 0.000 0.691 395 A CB 1.352 20.383 19.000 0.051 0.000 1.291 395 A HN 1.643 nan 8.150 nan 0.000 0.404 396 V N 2.177 122.042 119.914 -0.082 0.000 2.604 396 V HA 0.599 4.733 4.120 0.024 0.000 0.305 396 V C -0.793 175.175 176.094 -0.210 0.000 1.043 396 V CA -0.513 61.650 62.300 -0.227 0.000 0.888 396 V CB 1.621 33.349 31.823 -0.157 0.000 0.995 396 V HN 0.684 nan 8.190 nan 0.000 0.429 397 I N 2.873 123.250 120.570 -0.320 0.000 2.498 397 I HA 0.427 4.611 4.170 0.024 0.000 0.290 397 I C -0.030 176.028 176.117 -0.098 0.000 1.032 397 I CA -0.474 60.689 61.300 -0.229 0.000 1.073 397 I CB 1.999 39.745 38.000 -0.423 0.000 1.251 397 I HN 0.792 nan 8.210 nan 0.000 0.426 398 E N 4.514 124.708 120.200 -0.011 0.000 2.152 398 E HA 0.096 4.461 4.350 0.024 0.000 0.285 398 E C -0.783 175.890 176.600 0.121 0.000 1.043 398 E CA -0.440 55.985 56.400 0.043 0.000 0.839 398 E CB 0.869 30.587 29.700 0.030 0.000 1.069 398 E HN 0.501 nan 8.360 nan 0.000 0.399 399 D N 4.115 124.623 120.400 0.179 0.000 2.352 399 D HA -0.024 4.630 4.640 0.024 0.000 0.245 399 D C 0.134 176.546 176.300 0.186 0.000 1.224 399 D CA -0.341 53.811 54.000 0.253 0.000 0.879 399 D CB 0.784 41.795 40.800 0.352 0.000 1.057 399 D HN 0.466 nan 8.370 nan 0.000 0.491 400 D N 2.672 123.172 120.400 0.167 0.000 2.349 400 D HA 0.117 4.772 4.640 0.024 0.000 0.214 400 D C 1.539 177.889 176.300 0.084 0.000 1.063 400 D CA 0.329 54.392 54.000 0.106 0.000 0.847 400 D CB -0.110 40.752 40.800 0.104 0.000 0.933 400 D HN 0.588 nan 8.370 nan 0.000 0.513 401 G N 0.573 109.470 108.800 0.162 0.000 2.212 401 G HA2 -0.331 3.643 3.960 0.024 0.000 0.266 401 G HA3 -0.331 3.643 3.960 0.024 0.000 0.266 401 G C 0.861 175.827 174.900 0.111 0.000 0.978 401 G CA 0.738 45.941 45.100 0.171 0.000 0.632 401 G HN 0.450 nan 8.290 nan 0.000 0.537 402 L N -1.771 119.453 121.223 0.001 0.000 2.663 402 L HA 0.354 4.709 4.340 0.024 0.000 0.218 402 L C 1.921 178.712 176.870 -0.131 0.000 1.043 402 L CA 0.308 55.059 54.840 -0.148 0.000 0.876 402 L CB 0.023 41.848 42.059 -0.390 0.000 1.263 402 L HN 0.188 nan 8.230 nan 0.000 0.486 403 H N -0.311 118.850 119.070 0.151 0.000 2.652 403 H HA 0.335 4.905 4.556 0.024 0.000 0.274 403 H C 1.977 177.462 175.328 0.261 0.000 1.021 403 H CA 0.591 56.756 56.048 0.194 0.000 1.187 403 H CB 0.504 30.310 29.762 0.073 0.000 1.505 403 H HN 0.220 nan 8.280 nan 0.000 0.530 404 A N 1.455 124.448 122.820 0.288 0.000 1.948 404 A HA -0.163 4.171 4.320 0.024 0.000 0.220 404 A C 2.602 180.293 177.584 0.179 0.000 1.177 404 A CA 1.808 53.987 52.037 0.238 0.000 0.636 404 A CB -0.603 18.540 19.000 0.239 0.000 0.815 404 A HN 0.397 nan 8.150 nan 0.000 0.449 405 A N -1.308 121.561 122.820 0.082 0.000 1.969 405 A HA 0.085 4.419 4.320 0.024 0.000 0.218 405 A C 1.915 179.409 177.584 -0.149 0.000 1.169 405 A CA 1.360 53.337 52.037 -0.101 0.000 0.635 405 A CB -0.677 18.146 19.000 -0.294 0.000 0.810 405 A HN 0.479 nan 8.150 nan 0.000 0.445 406 F N 0.594 120.574 119.950 0.050 0.000 2.146 406 F HA -0.107 4.437 4.527 0.028 0.000 0.298 406 F C 2.739 178.566 175.800 0.045 0.000 1.096 406 F CA 1.725 59.733 58.000 0.014 0.000 1.275 406 F CB -1.074 37.917 39.000 -0.015 0.000 1.008 406 F HN 0.108 nan 8.300 nan 0.000 0.480 407 T N -0.071 114.618 114.554 0.225 0.000 2.720 407 T HA -0.175 4.189 4.350 0.024 0.000 0.268 407 T C 2.236 177.029 174.700 0.156 0.000 1.037 407 T CA 1.512 63.692 62.100 0.134 0.000 1.144 407 T CB -0.738 68.190 68.868 0.100 0.000 0.864 407 T HN 0.037 nan 8.240 nan 0.000 0.444 408 V N 1.778 121.777 119.914 0.142 0.000 2.287 408 V HA -0.222 3.912 4.120 0.024 0.000 0.248 408 V C 2.922 179.138 176.094 0.203 0.000 1.053 408 V CA 1.849 64.231 62.300 0.137 0.000 1.027 408 V CB -1.267 30.651 31.823 0.158 0.000 0.646 408 V HN 0.568 nan 8.190 nan 0.000 0.447 409 A N -0.819 122.131 122.820 0.218 0.000 1.902 409 A HA -0.303 4.032 4.320 0.024 0.000 0.217 409 A C 2.088 179.895 177.584 0.370 0.000 1.181 409 A CA 2.306 54.553 52.037 0.350 0.000 0.623 409 A CB -0.869 18.211 19.000 0.133 0.000 0.818 409 A HN 0.788 nan 8.150 nan 0.000 0.443 410 H N -0.509 118.645 119.070 0.141 0.000 2.321 410 H HA -0.096 4.474 4.556 0.023 0.000 0.300 410 H C 1.987 177.318 175.328 0.005 0.000 1.087 410 H CA 1.796 57.882 56.048 0.064 0.000 1.319 410 H CB 0.128 29.909 29.762 0.031 0.000 1.379 410 H HN 0.369 nan 8.280 nan 0.000 0.501 411 E N 0.551 120.923 120.200 0.286 0.000 2.072 411 E HA -0.121 4.244 4.350 0.024 0.000 0.191 411 E C 2.514 179.209 176.600 0.158 0.000 0.985 411 E CA 0.961 57.513 56.400 0.253 0.000 0.801 411 E CB -0.188 29.634 29.700 0.203 0.000 0.750 411 E HN 0.625 nan 8.360 nan 0.000 0.452 412 I N 0.969 121.632 120.570 0.155 0.000 2.264 412 I HA -0.203 3.981 4.170 0.024 0.000 0.248 412 I C 2.436 178.606 176.117 0.089 0.000 1.111 412 I CA 1.253 62.620 61.300 0.112 0.000 1.382 412 I CB -0.597 37.459 38.000 0.094 0.000 1.060 412 I HN 0.115 nan 8.210 nan 0.000 0.418 413 G N 0.254 109.138 108.800 0.140 0.000 2.446 413 G HA2 -0.273 3.701 3.960 0.024 0.000 0.217 413 G HA3 -0.273 3.701 3.960 0.024 0.000 0.217 413 G C 1.497 176.302 174.900 -0.159 0.000 1.168 413 G CA 0.798 45.891 45.100 -0.011 0.000 0.771 413 G HN 0.349 nan 8.290 nan 0.000 0.551 414 H N 0.537 119.544 119.070 -0.106 0.000 2.353 414 H HA -0.010 4.560 4.556 0.024 0.000 0.298 414 H C 2.777 178.013 175.328 -0.153 0.000 1.103 414 H CA 1.166 57.125 56.048 -0.149 0.000 1.293 414 H CB -0.554 29.157 29.762 -0.085 0.000 1.372 414 H HN 0.267 nan 8.280 nan 0.000 0.501 415 L N 0.298 121.542 121.223 0.035 0.000 2.127 415 L HA -0.176 4.178 4.340 0.024 0.000 0.211 415 L C 2.016 178.804 176.870 -0.138 0.000 1.089 415 L CA 0.790 55.625 54.840 -0.008 0.000 0.757 415 L CB -0.353 41.727 42.059 0.035 0.000 0.899 415 L HN 0.153 nan 8.230 nan 0.000 0.434 416 L N -0.297 120.748 121.223 -0.297 0.000 2.645 416 L HA 0.124 4.479 4.340 0.024 0.000 0.235 416 L C 1.311 177.363 176.870 -1.364 0.000 1.150 416 L CA 0.484 54.897 54.840 -0.711 0.000 0.911 416 L CB -0.354 41.473 42.059 -0.387 0.000 1.077 416 L HN 0.467 nan 8.230 nan 0.000 0.438 417 G N -0.204 108.086 108.800 -0.849 0.000 2.157 417 G HA2 -0.236 3.738 3.960 0.024 0.000 0.239 417 G HA3 -0.236 3.738 3.960 0.024 0.000 0.239 417 G C 0.149 174.847 174.900 -0.337 0.000 0.982 417 G CA -0.449 44.272 45.100 -0.631 0.000 0.650 417 G HN 0.200 nan 8.290 nan 0.000 0.527 418 L N 1.488 122.545 121.223 -0.277 0.000 2.326 418 L HA 0.567 4.922 4.340 0.024 0.000 0.278 418 L C 0.885 177.674 176.870 -0.136 0.000 1.092 418 L CA -0.456 54.269 54.840 -0.193 0.000 0.810 418 L CB 1.418 43.355 42.059 -0.203 0.000 1.153 418 L HN 0.153 nan 8.230 nan 0.000 0.439 419 S N -0.005 115.582 115.700 -0.189 0.000 2.713 419 S HA 0.343 4.827 4.470 0.024 0.000 0.277 419 S C -0.308 174.271 174.600 -0.035 0.000 1.168 419 S CA -0.654 57.425 58.200 -0.202 0.000 0.994 419 S CB 0.679 63.651 63.200 -0.381 0.000 1.054 419 S HN 0.483 nan 8.310 nan 0.000 0.555 420 H N 0.598 119.742 119.070 0.123 0.000 2.629 420 H HA 0.102 4.671 4.556 0.023 0.000 0.357 420 H C 0.342 175.748 175.328 0.130 0.000 1.121 420 H CA -0.493 55.633 56.048 0.130 0.000 1.406 420 H CB 0.519 30.382 29.762 0.168 0.000 1.456 420 H HN 0.514 nan 8.280 nan 0.000 0.579 421 D N 1.022 121.568 120.400 0.243 0.000 2.218 421 D HA -0.137 4.517 4.640 0.024 0.000 0.204 421 D C 1.007 177.400 176.300 0.154 0.000 0.976 421 D CA 1.143 55.240 54.000 0.161 0.000 0.853 421 D CB -0.049 40.808 40.800 0.096 0.000 0.939 421 D HN 0.672 nan 8.370 nan 0.000 0.481 422 D N -0.243 120.251 120.400 0.157 0.000 2.368 422 D HA -0.022 4.632 4.640 0.024 0.000 0.218 422 D C 0.319 176.709 176.300 0.149 0.000 1.112 422 D CA -0.147 53.923 54.000 0.117 0.000 0.834 422 D CB -0.376 40.459 40.800 0.059 0.000 0.953 422 D HN -0.024 nan 8.370 nan 0.000 0.505 423 S N -0.249 115.582 115.700 0.218 0.000 2.614 423 S HA 0.212 4.696 4.470 0.024 0.000 0.265 423 S C 1.120 175.836 174.600 0.194 0.000 1.303 423 S CA -0.686 57.647 58.200 0.220 0.000 1.000 423 S CB 2.153 65.511 63.200 0.264 0.000 0.935 423 S HN -0.043 nan 8.310 nan 0.000 0.551 424 K N -0.137 120.363 120.400 0.167 0.000 2.097 424 K HA -0.071 4.263 4.320 0.024 0.000 0.206 424 K C 1.711 178.408 176.600 0.161 0.000 1.049 424 K CA 1.446 57.812 56.287 0.132 0.000 0.933 424 K CB -0.456 32.104 32.500 0.101 0.000 0.717 424 K HN 0.648 nan 8.250 nan 0.000 0.442 425 F N 1.422 121.419 119.950 0.078 0.000 2.063 425 F HA -0.399 4.143 4.527 0.024 0.000 0.298 425 F C 2.213 178.100 175.800 0.146 0.000 1.109 425 F CA 1.649 59.704 58.000 0.091 0.000 1.212 425 F CB -0.409 38.645 39.000 0.090 0.000 0.973 425 F HN 0.023 nan 8.300 nan 0.000 0.480 426 c N 0.317 119.149 118.600 0.387 0.000 2.486 426 c HA -0.080 4.505 4.570 0.024 0.000 0.279 426 c C 2.636 176.874 174.090 0.247 0.000 1.302 426 c CA 1.115 57.663 56.329 0.364 0.000 1.720 426 c CB -1.038 41.675 42.510 0.339 0.000 2.030 426 c HN 0.531 nan 8.230 nan 0.000 0.490 427 E N 0.448 120.745 120.200 0.162 0.000 2.152 427 E HA -0.155 4.209 4.350 0.024 0.000 0.192 427 E C 1.836 178.468 176.600 0.052 0.000 0.983 427 E CA 0.949 57.414 56.400 0.110 0.000 0.818 427 E CB -0.100 29.652 29.700 0.087 0.000 0.758 427 E HN 0.672 nan 8.360 nan 0.000 0.467 428 E N -0.246 119.959 120.200 0.008 0.000 2.250 428 E HA -0.023 4.341 4.350 0.024 0.000 0.192 428 E C 1.816 178.332 176.600 -0.140 0.000 0.986 428 E CA 0.798 57.169 56.400 -0.049 0.000 0.849 428 E CB 0.330 30.007 29.700 -0.038 0.000 0.797 428 E HN 0.054 nan 8.360 nan 0.000 0.482 429 T N -0.026 114.386 114.554 -0.237 0.000 2.809 429 T HA -0.027 4.337 4.350 0.024 0.000 0.260 429 T C 1.031 175.353 174.700 -0.629 0.000 1.039 429 T CA 0.969 62.753 62.100 -0.526 0.000 1.141 429 T CB -0.080 68.288 68.868 -0.833 0.000 0.869 429 T HN 0.098 nan 8.240 nan 0.000 0.437 430 F N 0.131 120.038 119.950 -0.072 0.000 2.720 430 F HA 0.412 4.954 4.527 0.025 0.000 0.301 430 F C 1.919 177.712 175.800 -0.013 0.000 1.103 430 F CA -0.189 57.793 58.000 -0.031 0.000 1.291 430 F CB -0.075 38.920 39.000 -0.008 0.000 1.086 430 F HN 0.255 nan 8.300 nan 0.000 0.592 431 G N 0.306 109.171 108.800 0.108 0.000 2.212 431 G HA2 -0.342 3.632 3.960 0.024 0.000 0.267 431 G HA3 -0.342 3.632 3.960 0.024 0.000 0.267 431 G C 1.151 176.092 174.900 0.067 0.000 1.002 431 G CA 0.835 45.970 45.100 0.059 0.000 0.729 431 G HN 0.319 nan 8.290 nan 0.000 0.517 432 S N -0.171 115.585 115.700 0.093 0.000 2.597 432 S HA 0.309 4.793 4.470 0.024 0.000 0.224 432 S C 1.966 176.596 174.600 0.051 0.000 0.955 432 S CA 1.273 59.514 58.200 0.069 0.000 0.933 432 S CB -0.067 63.178 63.200 0.075 0.000 0.788 432 S HN 1.021 nan 8.310 nan 0.000 0.488 433 T N 1.591 116.175 114.554 0.051 0.000 12.001 433 T HA -0.282 4.082 4.350 0.024 0.000 0.418 433 T C 0.335 175.053 174.700 0.031 0.000 1.451 433 T CA 2.071 64.193 62.100 0.037 0.000 2.406 433 T CB -0.877 68.007 68.868 0.026 0.000 2.860 433 T HN 0.612 nan 8.240 nan 0.000 0.883 434 E N 1.220 121.436 120.200 0.026 0.000 4.052 434 E HA 0.366 4.731 4.350 0.024 0.000 0.219 434 E C -0.867 175.741 176.600 0.013 0.000 1.166 434 E CA -0.205 56.204 56.400 0.015 0.000 1.338 434 E CB 0.773 30.477 29.700 0.008 0.000 1.212 434 E HN 0.241 nan 8.360 nan 0.000 0.432 435 D N 1.828 122.241 120.400 0.022 0.000 2.795 435 D HA 0.099 4.753 4.640 0.024 0.000 0.335 435 D C -0.711 175.596 176.300 0.011 0.000 1.262 435 D CA -0.311 53.698 54.000 0.015 0.000 0.885 435 D CB 0.173 40.988 40.800 0.025 0.000 1.047 435 D HN -0.058 nan 8.370 nan 0.000 0.500 436 K N 2.568 122.966 120.400 -0.003 0.000 2.299 436 K HA 0.355 4.689 4.320 0.024 0.000 0.268 436 K C 0.440 177.016 176.600 -0.041 0.000 1.075 436 K CA -0.660 55.621 56.287 -0.009 0.000 0.936 436 K CB 1.556 34.049 32.500 -0.012 0.000 1.228 436 K HN 0.037 nan 8.250 nan 0.000 0.454 437 R N 1.445 121.919 120.500 -0.043 0.000 3.237 437 R HA 0.353 4.707 4.340 0.024 0.000 0.193 437 R C 1.759 177.985 176.300 -0.124 0.000 1.551 437 R CA -0.776 55.259 56.100 -0.107 0.000 0.855 437 R CB -0.751 29.481 30.300 -0.114 0.000 2.062 437 R HN 0.345 nan 8.270 nan 0.000 0.507 438 L N 1.167 122.243 121.223 -0.244 0.000 2.127 438 L HA -0.079 4.276 4.340 0.024 0.000 0.211 438 L C 1.818 178.717 176.870 0.049 0.000 1.089 438 L CA 1.108 55.816 54.840 -0.220 0.000 0.757 438 L CB -0.178 41.494 42.059 -0.645 0.000 0.899 438 L HN 0.225 nan 8.230 nan 0.000 0.434 439 M N -0.844 118.786 119.600 0.049 0.000 2.563 439 M HA 0.074 4.568 4.480 0.024 0.000 0.231 439 M C 0.799 177.226 176.300 0.212 0.000 1.136 439 M CA 0.248 55.579 55.300 0.051 0.000 1.026 439 M CB -0.894 31.709 32.600 0.006 0.000 1.597 439 M HN -0.007 nan 8.290 nan 0.000 0.495 440 S N 1.084 116.864 115.700 0.133 0.000 2.568 440 S HA 0.049 4.533 4.470 0.024 0.000 0.282 440 S C 1.462 176.049 174.600 -0.021 0.000 1.338 440 S CA 0.145 58.378 58.200 0.055 0.000 1.045 440 S CB 0.900 64.091 63.200 -0.015 0.000 0.873 440 S HN 0.580 nan 8.310 nan 0.000 0.516 441 S N 1.432 116.999 115.700 -0.222 0.000 2.453 441 S HA 0.012 4.496 4.470 0.024 0.000 0.231 441 S C 0.509 174.959 174.600 -0.250 0.000 1.005 441 S CA 0.177 58.100 58.200 -0.461 0.000 0.949 441 S CB -0.756 62.144 63.200 -0.500 0.000 0.774 441 S HN 0.734 nan 8.310 nan 0.000 0.510 442 I N -1.576 118.892 120.570 -0.170 0.000 2.533 442 I HA 0.514 4.698 4.170 0.024 0.000 0.290 442 I C 0.538 176.565 176.117 -0.151 0.000 1.056 442 I CA -1.401 59.809 61.300 -0.150 0.000 1.057 442 I CB 1.862 39.796 38.000 -0.110 0.000 1.240 442 I HN -0.008 nan 8.210 nan 0.000 0.423 443 L N 1.785 122.892 121.223 -0.193 0.000 2.362 443 L HA 0.084 4.438 4.340 0.024 0.000 0.219 443 L C 1.809 178.577 176.870 -0.171 0.000 1.134 443 L CA 1.395 56.102 54.840 -0.220 0.000 0.807 443 L CB -1.693 40.159 42.059 -0.345 0.000 0.927 443 L HN 0.772 nan 8.230 nan 0.000 0.447 444 T N -0.173 114.302 114.554 -0.132 0.000 2.881 444 T HA -0.132 4.232 4.350 0.024 0.000 0.270 444 T C 1.947 176.597 174.700 -0.083 0.000 1.068 444 T CA 1.546 63.587 62.100 -0.098 0.000 1.131 444 T CB -0.409 68.414 68.868 -0.075 0.000 0.871 444 T HN 0.730 nan 8.240 nan 0.000 0.479 445 S N 0.426 116.078 115.700 -0.081 0.000 2.562 445 S HA 0.188 4.672 4.470 0.024 0.000 0.221 445 S C 0.672 175.232 174.600 -0.067 0.000 0.975 445 S CA -0.300 57.863 58.200 -0.062 0.000 0.918 445 S CB -0.676 62.494 63.200 -0.050 0.000 0.772 445 S HN 0.442 nan 8.310 nan 0.000 0.531 446 I N 2.877 123.391 120.570 -0.092 0.000 2.496 446 I HA 0.173 4.357 4.170 0.024 0.000 0.285 446 I C -0.013 176.047 176.117 -0.095 0.000 1.080 446 I CA -0.210 61.029 61.300 -0.102 0.000 1.404 446 I CB 0.516 38.431 38.000 -0.143 0.000 1.403 446 I HN 0.149 nan 8.210 nan 0.000 0.539 447 D N 5.799 126.149 120.400 -0.084 0.000 2.329 447 D HA 0.309 4.963 4.640 0.024 0.000 0.232 447 D C 0.425 176.667 176.300 -0.096 0.000 1.088 447 D CA -0.427 53.528 54.000 -0.075 0.000 0.835 447 D CB 1.914 42.683 40.800 -0.052 0.000 1.078 447 D HN 0.610 nan 8.370 nan 0.000 0.495 448 A N 2.910 125.671 122.820 -0.098 0.000 2.259 448 A HA -0.011 4.323 4.320 0.024 0.000 0.208 448 A C 1.831 179.355 177.584 -0.100 0.000 1.201 448 A CA 0.669 52.638 52.037 -0.114 0.000 0.824 448 A CB -0.395 18.541 19.000 -0.107 0.000 0.838 448 A HN 0.553 nan 8.150 nan 0.000 0.485 449 S N 0.257 115.910 115.700 -0.078 0.000 2.481 449 S HA -0.024 4.461 4.470 0.024 0.000 0.231 449 S C 0.702 175.260 174.600 -0.071 0.000 0.996 449 S CA 0.743 58.912 58.200 -0.053 0.000 0.942 449 S CB -0.368 62.815 63.200 -0.028 0.000 0.768 449 S HN 0.742 nan 8.310 nan 0.000 0.520 450 K N -0.522 119.798 120.400 -0.134 0.000 2.551 450 K HA 0.456 4.790 4.320 0.024 0.000 0.269 450 K C -3.086 173.295 176.600 -0.365 0.000 0.949 450 K CA -1.890 54.242 56.287 -0.259 0.000 0.849 450 K CB 1.384 33.806 32.500 -0.130 0.000 1.411 450 K HN -0.232 nan 8.250 nan 0.000 0.432 451 P HA -0.037 nan 4.420 nan 0.000 0.222 451 P C -0.819 175.975 177.300 -0.843 0.000 1.153 451 P CA 0.905 63.540 63.100 -0.774 0.000 0.798 451 P CB 0.058 31.149 31.700 -1.016 0.000 0.796 452 W N 0.392 121.581 121.300 -0.185 0.000 2.736 452 W HA 0.403 5.075 4.660 0.020 0.000 0.335 452 W C 0.526 176.984 176.519 -0.102 0.000 1.059 452 W CA -0.749 56.515 57.345 -0.135 0.000 1.226 452 W CB 1.089 30.475 29.460 -0.124 0.000 1.416 452 W HN -0.256 nan 8.180 nan 0.000 0.505 453 S N 0.844 116.633 115.700 0.148 0.000 2.645 453 S HA 0.262 4.747 4.470 0.024 0.000 0.266 453 S C 1.032 175.619 174.600 -0.022 0.000 1.258 453 S CA -0.479 57.743 58.200 0.037 0.000 0.990 453 S CB 1.593 64.798 63.200 0.009 0.000 0.967 453 S HN 0.558 nan 8.310 nan 0.000 0.556 454 K N -0.110 120.236 120.400 -0.089 0.000 2.097 454 K HA -0.040 4.295 4.320 0.024 0.000 0.205 454 K C 2.324 178.614 176.600 -0.517 0.000 1.050 454 K CA 1.427 57.600 56.287 -0.190 0.000 0.938 454 K CB -0.982 31.447 32.500 -0.117 0.000 0.718 454 K HN 0.723 nan 8.250 nan 0.000 0.442 455 c N 0.183 118.403 118.600 -0.634 0.000 2.413 455 c HA -0.149 4.436 4.570 0.024 0.000 0.276 455 c C 2.460 176.320 174.090 -0.383 0.000 1.248 455 c CA 1.788 57.579 56.329 -0.896 0.000 1.742 455 c CB -1.091 41.240 42.510 -0.299 0.000 2.017 455 c HN 0.564 nan 8.230 nan 0.000 0.481 456 T N 0.659 115.114 114.554 -0.165 0.000 2.674 456 T HA -0.165 4.199 4.350 0.024 0.000 0.265 456 T C 2.035 176.656 174.700 -0.131 0.000 1.039 456 T CA 2.315 64.362 62.100 -0.089 0.000 1.150 456 T CB -0.502 68.385 68.868 0.031 0.000 0.864 456 T HN 0.845 nan 8.240 nan 0.000 0.427 457 S N 1.884 117.510 115.700 -0.123 0.000 2.382 457 S HA -0.036 4.448 4.470 0.024 0.000 0.228 457 S C 2.376 176.940 174.600 -0.060 0.000 1.027 457 S CA 1.112 59.255 58.200 -0.094 0.000 0.991 457 S CB -0.607 62.564 63.200 -0.048 0.000 0.823 457 S HN 0.498 nan 8.310 nan 0.000 0.469 458 A N 1.599 124.358 122.820 -0.101 0.000 1.897 458 A HA 0.036 4.370 4.320 0.024 0.000 0.215 458 A C 2.428 180.080 177.584 0.113 0.000 1.181 458 A CA 1.850 53.901 52.037 0.023 0.000 0.620 458 A CB -1.508 17.521 19.000 0.049 0.000 0.821 458 A HN 0.558 nan 8.150 nan 0.000 0.443 459 T N 0.517 115.122 114.554 0.086 0.000 2.737 459 T HA -0.070 4.295 4.350 0.024 0.000 0.265 459 T C 1.813 176.587 174.700 0.124 0.000 1.038 459 T CA 1.317 63.519 62.100 0.169 0.000 1.144 459 T CB -0.269 68.699 68.868 0.166 0.000 0.866 459 T HN 0.300 nan 8.240 nan 0.000 0.434 460 I N 1.685 122.270 120.570 0.025 0.000 2.226 460 I HA -0.160 4.024 4.170 0.024 0.000 0.245 460 I C 2.621 178.818 176.117 0.133 0.000 1.100 460 I CA 1.497 62.817 61.300 0.035 0.000 1.374 460 I CB -1.545 36.413 38.000 -0.070 0.000 1.057 460 I HN 0.285 nan 8.210 nan 0.000 0.413 461 T N 0.630 115.240 114.554 0.093 0.000 2.684 461 T HA -0.206 4.158 4.350 0.024 0.000 0.267 461 T C 1.783 176.563 174.700 0.134 0.000 1.036 461 T CA 1.514 63.674 62.100 0.100 0.000 1.148 461 T CB -0.229 68.686 68.868 0.077 0.000 0.863 461 T HN 0.422 nan 8.240 nan 0.000 0.436 462 E N -0.015 120.286 120.200 0.168 0.000 2.106 462 E HA -0.062 4.302 4.350 0.024 0.000 0.192 462 E C 1.856 178.587 176.600 0.218 0.000 0.984 462 E CA 0.753 57.259 56.400 0.176 0.000 0.806 462 E CB -0.247 29.576 29.700 0.204 0.000 0.750 462 E HN 0.464 nan 8.360 nan 0.000 0.458 463 F N 1.411 121.426 119.950 0.108 0.000 2.102 463 F HA -0.180 4.360 4.527 0.023 0.000 0.298 463 F C 1.867 177.729 175.800 0.104 0.000 1.105 463 F CA 1.337 59.430 58.000 0.154 0.000 1.239 463 F CB -0.029 39.036 39.000 0.109 0.000 0.991 463 F HN -0.083 nan 8.300 nan 0.000 0.474 464 L N -0.366 120.986 121.223 0.216 0.000 2.072 464 L HA -0.179 4.176 4.340 0.024 0.000 0.205 464 L C 2.071 178.923 176.870 -0.031 0.000 1.079 464 L CA 1.284 56.164 54.840 0.067 0.000 0.752 464 L CB -0.829 41.303 42.059 0.121 0.000 0.906 464 L HN 0.037 nan 8.230 nan 0.000 0.436 465 D N 0.076 120.478 120.400 0.003 0.000 2.178 465 D HA -0.166 4.488 4.640 0.024 0.000 0.201 465 D C 1.555 177.797 176.300 -0.096 0.000 0.980 465 D CA 1.067 55.050 54.000 -0.029 0.000 0.842 465 D CB -0.176 40.629 40.800 0.009 0.000 0.948 465 D HN 0.241 nan 8.370 nan 0.000 0.472 466 D N -0.829 119.484 120.400 -0.145 0.000 2.371 466 D HA 0.071 4.725 4.640 0.024 0.000 0.221 466 D C 1.609 177.579 176.300 -0.550 0.000 0.986 466 D CA 0.993 54.813 54.000 -0.300 0.000 0.899 466 D CB 0.218 40.860 40.800 -0.263 0.000 0.902 466 D HN 0.316 nan 8.370 nan 0.000 0.530 467 G N 0.029 108.565 108.800 -0.440 0.000 2.176 467 G HA2 -0.319 3.655 3.960 0.024 0.000 0.232 467 G HA3 -0.319 3.655 3.960 0.024 0.000 0.232 467 G C 0.749 175.389 174.900 -0.433 0.000 0.986 467 G CA 0.199 45.071 45.100 -0.380 0.000 0.643 467 G HN 0.483 nan 8.290 nan 0.000 0.522 468 H N 0.154 118.921 119.070 -0.505 0.000 2.559 468 H HA 0.321 4.891 4.556 0.023 0.000 0.273 468 H C 2.276 177.289 175.328 -0.525 0.000 1.000 468 H CA 0.874 56.479 56.048 -0.739 0.000 1.195 468 H CB 0.471 29.312 29.762 -1.535 0.000 1.368 468 H HN 0.430 nan 8.280 nan 0.000 0.592 469 G N -0.809 107.867 108.800 -0.206 0.000 3.863 469 G HA2 -0.018 3.957 3.960 0.024 0.000 0.290 469 G HA3 -0.018 3.957 3.960 0.024 0.000 0.290 469 G C 0.461 175.373 174.900 0.020 0.000 1.018 469 G CA -0.396 44.734 45.100 0.050 0.000 0.824 469 G HN 0.364 nan 8.290 nan 0.000 0.507 470 N N 0.091 118.772 118.700 -0.031 0.000 2.459 470 N HA -0.085 4.669 4.740 0.024 0.000 0.181 470 N C 2.276 177.789 175.510 0.005 0.000 1.046 470 N CA 1.041 54.078 53.050 -0.022 0.000 0.904 470 N CB -0.031 38.425 38.487 -0.052 0.000 0.964 470 N HN 0.505 nan 8.380 nan 0.000 0.444 471 c N -0.236 118.381 118.600 0.027 0.000 2.511 471 c HA 0.154 4.738 4.570 0.024 0.000 0.277 471 c C 1.697 175.830 174.090 0.071 0.000 1.451 471 c CA -0.252 56.109 56.329 0.053 0.000 1.735 471 c CB -1.536 41.026 42.510 0.086 0.000 1.704 471 c HN 0.345 nan 8.230 nan 0.000 0.571 472 L N -0.173 121.088 121.223 0.062 0.000 2.607 472 L HA 0.240 4.594 4.340 0.024 0.000 0.228 472 L C 2.233 179.131 176.870 0.047 0.000 1.123 472 L CA 0.120 54.999 54.840 0.064 0.000 0.890 472 L CB -0.268 41.833 42.059 0.070 0.000 1.103 472 L HN 0.313 nan 8.230 nan 0.000 0.468 473 L N -0.122 121.119 121.223 0.030 0.000 2.179 473 L HA -0.051 4.303 4.340 0.024 0.000 0.208 473 L C 1.068 177.945 176.870 0.012 0.000 1.096 473 L CA 0.413 55.261 54.840 0.013 0.000 0.779 473 L CB -0.355 41.703 42.059 -0.001 0.000 0.922 473 L HN 0.409 nan 8.230 nan 0.000 0.443 474 D N 0.697 121.110 120.400 0.022 0.000 2.357 474 D HA 0.133 4.787 4.640 0.024 0.000 0.242 474 D C -0.142 176.178 176.300 0.033 0.000 1.153 474 D CA -0.218 53.795 54.000 0.023 0.000 0.918 474 D CB 1.594 42.410 40.800 0.026 0.000 1.181 474 D HN 0.000 nan 8.370 nan 0.000 0.435 475 L N 0.765 122.005 121.223 0.029 0.000 2.325 475 L HA 0.320 4.674 4.340 0.024 0.000 0.279 475 L C -1.848 175.049 176.870 0.045 0.000 1.054 475 L CA -1.888 52.972 54.840 0.035 0.000 0.804 475 L CB 1.364 43.438 42.059 0.025 0.000 1.200 475 L HN 0.297 nan 8.230 nan 0.000 0.436 476 P HA 0.091 nan 4.420 nan 0.000 0.271 476 P C 0.124 177.453 177.300 0.047 0.000 1.218 476 P CA -0.431 62.705 63.100 0.059 0.000 0.780 476 P CB 1.081 32.818 31.700 0.062 0.000 0.901 477 R N 1.874 122.403 120.500 0.048 0.000 2.083 477 R HA -0.088 4.266 4.340 0.024 0.000 0.237 477 R C 0.555 176.876 176.300 0.035 0.000 1.137 477 R CA 1.464 57.587 56.100 0.038 0.000 0.951 477 R CB 0.098 30.421 30.300 0.038 0.000 0.851 477 R HN 0.484 nan 8.270 nan 0.000 0.434 478 K N 0.251 120.676 120.400 0.041 0.000 2.550 478 K HA 0.103 4.437 4.320 0.024 0.000 0.252 478 K C -1.733 174.891 176.600 0.040 0.000 0.943 478 K CA -0.717 55.591 56.287 0.036 0.000 0.806 478 K CB 1.719 34.238 32.500 0.032 0.000 1.289 478 K HN 0.150 nan 8.250 nan 0.000 0.435 479 Q N 4.056 123.876 119.800 0.034 0.000 2.351 479 Q HA 0.573 4.928 4.340 0.024 0.000 0.273 479 Q C -0.510 175.504 176.000 0.023 0.000 1.077 479 Q CA -1.014 54.808 55.803 0.032 0.000 0.843 479 Q CB 1.938 30.696 28.738 0.033 0.000 1.367 479 Q HN 0.478 nan 8.270 nan 0.000 0.449 480 I N 0.000 120.580 120.570 0.017 0.000 2.984 480 I HA 0.000 4.184 4.170 0.024 0.000 0.288 480 I CA 0.000 61.303 61.300 0.005 0.000 1.566 480 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494