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 3fxv_1_A DATA FIRST_RESID 247 DATA SEQUENCE MELTPDQQTL LHFIMDSYNK QRMPQEITNK ILKEAFSAEE NFLILTEMAT DATA SEQUENCE NHVQVLVEFT KKLPGFQTLD HEDQIALLKG SAVEAMFLRS AEIFNKXXXX DATA SEQUENCE XHSDLLEARI RNSGISDEYI TPMFSFYKSI GELKMTQEEY ALLTAIVILS DATA SEQUENCE PDRQYIKDRE AVEKLQEPLL DVLQKLCKIH QPENPQHFAC LLGRLTELRT DATA SEQUENCE FNHHHAEMLM SWRVXXHKFT PLLCEIWDV 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 247 M HA 0.000 nan 4.480 nan 0.000 0.227 247 M C 0.000 176.275 176.300 -0.042 0.000 1.140 247 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 247 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 248 E N 3.139 123.322 120.200 -0.028 0.000 2.413 248 E HA 0.686 5.036 4.350 -0.001 0.000 0.277 248 E C -1.167 175.430 176.600 -0.005 0.000 0.958 248 E CA -1.114 55.274 56.400 -0.019 0.000 0.779 248 E CB 2.440 32.133 29.700 -0.012 0.000 1.278 248 E HN 0.507 nan 8.360 nan 0.000 0.456 249 L N 1.879 123.109 121.223 0.010 0.000 2.461 249 L HA 0.169 4.509 4.340 -0.001 0.000 0.272 249 L C 0.938 177.820 176.870 0.020 0.000 1.197 249 L CA -0.109 54.745 54.840 0.023 0.000 0.836 249 L CB 0.615 42.702 42.059 0.046 0.000 1.105 249 L HN 0.773 nan 8.230 nan 0.000 0.477 250 T N -0.631 113.934 114.554 0.019 0.000 2.828 250 T HA 0.176 4.525 4.350 -0.001 0.000 0.290 250 T C -1.839 172.878 174.700 0.027 0.000 1.019 250 T CA -1.587 60.523 62.100 0.017 0.000 1.031 250 T CB 1.147 70.022 68.868 0.012 0.000 1.001 250 T HN 0.356 nan 8.240 nan 0.000 0.531 251 P HA -0.140 nan 4.420 nan 0.000 0.216 251 P C 1.389 178.714 177.300 0.041 0.000 1.150 251 P CA 1.182 64.301 63.100 0.032 0.000 0.843 251 P CB -0.030 31.684 31.700 0.023 0.000 0.787 252 D N -0.429 119.990 120.400 0.031 0.000 2.117 252 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 252 D C 1.713 178.037 176.300 0.041 0.000 0.987 252 D CA 1.225 55.242 54.000 0.029 0.000 0.829 252 D CB -0.133 40.675 40.800 0.013 0.000 0.961 252 D HN 0.211 nan 8.370 nan 0.000 0.460 253 Q N -0.130 119.695 119.800 0.042 0.000 2.172 253 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 253 Q C 2.400 178.449 176.000 0.083 0.000 0.964 253 Q CA 0.874 56.709 55.803 0.053 0.000 0.855 253 Q CB 0.078 28.841 28.738 0.041 0.000 0.918 253 Q HN 0.425 nan 8.270 nan 0.000 0.444 254 Q N -0.617 119.234 119.800 0.084 0.000 2.119 254 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 254 Q C 1.879 177.979 176.000 0.167 0.000 0.972 254 Q CA 1.526 57.395 55.803 0.110 0.000 0.847 254 Q CB 0.242 29.029 28.738 0.081 0.000 0.903 254 Q HN 0.350 nan 8.270 nan 0.000 0.433 255 T N 1.307 115.957 114.554 0.161 0.000 2.777 255 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 255 T C 1.711 176.613 174.700 0.335 0.000 1.040 255 T CA 0.997 63.248 62.100 0.253 0.000 1.141 255 T CB -0.236 68.736 68.868 0.174 0.000 0.868 255 T HN 0.164 nan 8.240 nan 0.000 0.444 256 L N 1.162 122.490 121.223 0.175 0.000 2.017 256 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 256 L C 2.181 179.171 176.870 0.200 0.000 1.073 256 L CA 1.530 56.451 54.840 0.135 0.000 0.745 256 L CB -0.891 41.206 42.059 0.063 0.000 0.894 256 L HN 0.165 nan 8.230 nan 0.000 0.432 257 L N -0.788 120.542 121.223 0.179 0.000 2.046 257 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 257 L C 2.567 179.551 176.870 0.190 0.000 1.077 257 L CA 2.264 57.202 54.840 0.162 0.000 0.747 257 L CB -0.930 41.209 42.059 0.135 0.000 0.896 257 L HN 0.598 nan 8.230 nan 0.000 0.432 258 H N -1.378 117.792 119.070 0.167 0.000 2.352 258 H HA -0.221 4.334 4.556 -0.000 0.000 0.299 258 H C 1.928 177.333 175.328 0.127 0.000 1.097 258 H CA 2.350 58.475 56.048 0.129 0.000 1.311 258 H CB -0.385 29.430 29.762 0.090 0.000 1.377 258 H HN 0.408 nan 8.280 nan 0.000 0.504 259 F N 0.016 119.989 119.950 0.039 0.000 2.171 259 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 259 F C 2.291 178.078 175.800 -0.022 0.000 1.090 259 F CA 0.779 58.776 58.000 -0.005 0.000 1.293 259 F CB -0.043 38.984 39.000 0.046 0.000 1.013 259 F HN 0.246 nan 8.300 nan 0.000 0.486 260 I N -0.961 119.730 120.570 0.201 0.000 2.252 260 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 260 I C 2.248 178.514 176.117 0.248 0.000 1.102 260 I CA 1.163 62.595 61.300 0.220 0.000 1.385 260 I CB -0.627 37.492 38.000 0.198 0.000 1.064 260 I HN 0.172 nan 8.210 nan 0.000 0.414 261 M N 0.440 120.097 119.600 0.095 0.000 2.132 261 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 261 M C 1.991 178.312 176.300 0.036 0.000 1.065 261 M CA 1.654 56.994 55.300 0.066 0.000 1.122 261 M CB -1.436 31.157 32.600 -0.012 0.000 1.365 261 M HN 0.223 nan 8.290 nan 0.000 0.411 262 D N -0.224 120.087 120.400 -0.149 0.000 2.116 262 D HA -0.174 4.466 4.640 -0.001 0.000 0.193 262 D C 2.119 178.423 176.300 0.007 0.000 0.998 262 D CA 2.061 55.964 54.000 -0.161 0.000 0.836 262 D CB 0.101 40.687 40.800 -0.358 0.000 0.951 262 D HN 0.249 nan 8.370 nan 0.000 0.449 263 S N -1.867 113.897 115.700 0.107 0.000 2.368 263 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 263 S C 1.969 176.781 174.600 0.354 0.000 1.029 263 S CA 0.911 59.251 58.200 0.233 0.000 0.988 263 S CB -0.765 62.581 63.200 0.244 0.000 0.838 263 S HN 0.495 nan 8.310 nan 0.000 0.462 264 Y N 2.736 123.192 120.300 0.261 0.000 2.181 264 Y HA -0.062 4.487 4.550 -0.001 0.000 0.288 264 Y C 2.142 178.002 175.900 -0.066 0.000 1.146 264 Y CA 1.988 60.053 58.100 -0.057 0.000 1.164 264 Y CB -0.496 37.910 38.460 -0.091 0.000 0.982 264 Y HN 0.330 nan 8.280 nan 0.000 0.515 265 N N 0.084 118.843 118.700 0.099 0.000 2.364 265 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 265 N C 1.455 176.932 175.510 -0.055 0.000 1.022 265 N CA 0.935 53.993 53.050 0.013 0.000 0.883 265 N CB -0.120 38.387 38.487 0.035 0.000 0.965 265 N HN 0.324 nan 8.380 nan 0.000 0.438 266 K N 1.155 121.526 120.400 -0.050 0.000 2.155 266 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 266 K C 0.581 177.121 176.600 -0.100 0.000 1.052 266 K CA 0.314 56.567 56.287 -0.056 0.000 0.948 266 K CB -0.248 32.239 32.500 -0.022 0.000 0.728 266 K HN 0.489 nan 8.250 nan 0.000 0.448 267 Q N 1.037 120.734 119.800 -0.171 0.000 2.369 267 Q HA 0.071 4.411 4.340 -0.001 0.000 0.295 267 Q C -0.231 175.670 176.000 -0.165 0.000 1.075 267 Q CA 0.821 56.501 55.803 -0.206 0.000 0.941 267 Q CB 0.358 28.884 28.738 -0.354 0.000 1.260 267 Q HN 0.036 nan 8.270 nan 0.000 0.417 268 R N 0.532 120.952 120.500 -0.133 0.000 2.690 268 R HA 0.371 4.711 4.340 -0.001 0.000 0.269 268 R C -1.657 174.589 176.300 -0.089 0.000 1.037 268 R CA -0.955 55.081 56.100 -0.106 0.000 0.877 268 R CB 1.358 31.609 30.300 -0.082 0.000 1.255 268 R HN 0.549 nan 8.270 nan 0.000 0.467 269 M N 2.732 122.284 119.600 -0.080 0.000 2.129 269 M HA 0.418 4.898 4.480 -0.001 0.000 0.348 269 M C -2.395 173.871 176.300 -0.057 0.000 1.116 269 M CA -2.098 53.162 55.300 -0.066 0.000 1.022 269 M CB 1.187 33.745 32.600 -0.071 0.000 1.599 269 M HN 0.236 nan 8.290 nan 0.000 0.449 270 P HA 0.037 nan 4.420 nan 0.000 0.266 270 P C -0.196 177.082 177.300 -0.038 0.000 1.195 270 P CA 0.085 63.160 63.100 -0.041 0.000 0.768 270 P CB 0.561 32.239 31.700 -0.036 0.000 0.838 271 Q N 2.565 122.344 119.800 -0.035 0.000 2.297 271 Q HA -0.236 4.104 4.340 -0.001 0.000 0.208 271 Q C 1.804 177.789 176.000 -0.025 0.000 0.981 271 Q CA 1.759 57.544 55.803 -0.031 0.000 0.876 271 Q CB -0.399 28.322 28.738 -0.028 0.000 0.921 271 Q HN 0.576 nan 8.270 nan 0.000 0.446 272 E N -0.457 119.729 120.200 -0.023 0.000 2.077 272 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 272 E C 1.569 178.158 176.600 -0.018 0.000 0.989 272 E CA 1.460 57.849 56.400 -0.019 0.000 0.800 272 E CB -0.068 29.622 29.700 -0.018 0.000 0.746 272 E HN 0.510 nan 8.360 nan 0.000 0.452 273 I N 1.063 121.619 120.570 -0.023 0.000 2.286 273 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 273 I C 2.658 178.760 176.117 -0.025 0.000 1.104 273 I CA 1.599 62.885 61.300 -0.024 0.000 1.397 273 I CB -1.447 36.535 38.000 -0.029 0.000 1.072 273 I HN 0.269 nan 8.210 nan 0.000 0.417 274 T N -0.473 114.062 114.554 -0.031 0.000 2.788 274 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 274 T C 1.680 176.366 174.700 -0.023 0.000 1.044 274 T CA 1.228 63.308 62.100 -0.034 0.000 1.139 274 T CB -0.547 68.294 68.868 -0.045 0.000 0.867 274 T HN 0.195 nan 8.240 nan 0.000 0.454 275 N N 1.532 120.221 118.700 -0.018 0.000 2.223 275 N HA -0.005 4.734 4.740 -0.001 0.000 0.185 275 N C 1.780 177.289 175.510 -0.002 0.000 1.016 275 N CA 0.999 54.043 53.050 -0.010 0.000 0.863 275 N CB -0.227 38.254 38.487 -0.010 0.000 0.983 275 N HN 0.535 nan 8.380 nan 0.000 0.429 276 K N 0.497 120.896 120.400 -0.002 0.000 2.097 276 K HA 0.094 4.414 4.320 -0.001 0.000 0.205 276 K C 1.960 178.570 176.600 0.017 0.000 1.050 276 K CA 0.537 56.828 56.287 0.007 0.000 0.938 276 K CB -0.015 32.486 32.500 0.002 0.000 0.718 276 K HN 0.136 nan 8.250 nan 0.000 0.442 277 I N 0.914 121.490 120.570 0.009 0.000 2.264 277 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 277 I C 2.161 178.301 176.117 0.037 0.000 1.111 277 I CA 0.858 62.170 61.300 0.021 0.000 1.382 277 I CB -0.146 37.853 38.000 -0.001 0.000 1.060 277 I HN 0.180 nan 8.210 nan 0.000 0.418 278 L N 0.134 121.370 121.223 0.021 0.000 2.249 278 L HA 0.009 4.348 4.340 -0.001 0.000 0.207 278 L C 1.961 178.850 176.870 0.031 0.000 1.090 278 L CA 1.606 56.460 54.840 0.023 0.000 0.802 278 L CB -0.294 41.767 42.059 0.004 0.000 0.947 278 L HN -0.037 nan 8.230 nan 0.000 0.453 279 K N -0.783 119.634 120.400 0.029 0.000 2.365 279 K HA 0.180 4.499 4.320 -0.001 0.000 0.195 279 K C 0.340 176.965 176.600 0.041 0.000 1.079 279 K CA -0.239 56.065 56.287 0.029 0.000 0.979 279 K CB 0.312 32.822 32.500 0.017 0.000 0.929 279 K HN 0.169 nan 8.250 nan 0.000 0.523 280 E N 1.477 121.705 120.200 0.046 0.000 2.408 280 E HA 0.134 4.484 4.350 -0.001 0.000 0.259 280 E C -0.111 176.537 176.600 0.079 0.000 1.110 280 E CA -0.006 56.424 56.400 0.050 0.000 0.929 280 E CB 0.731 30.453 29.700 0.037 0.000 0.971 280 E HN 0.199 nan 8.360 nan 0.000 0.438 281 A N 1.963 124.826 122.820 0.072 0.000 2.507 281 A HA 0.010 4.330 4.320 -0.001 0.000 0.235 281 A C -0.302 177.370 177.584 0.146 0.000 1.070 281 A CA 0.155 52.252 52.037 0.101 0.000 0.768 281 A CB -0.088 18.954 19.000 0.070 0.000 1.011 281 A HN 0.495 nan 8.150 nan 0.000 0.502 282 F N 2.635 122.599 119.950 0.024 0.000 2.334 282 F HA 0.502 5.029 4.527 -0.001 0.000 0.367 282 F C 0.531 176.350 175.800 0.032 0.000 1.115 282 F CA 0.742 58.760 58.000 0.030 0.000 1.116 282 F CB 0.701 39.717 39.000 0.027 0.000 1.230 282 F HN 0.731 nan 8.300 nan 0.000 0.484 283 S N 3.484 119.061 115.700 -0.204 0.000 2.552 283 S HA 0.600 5.069 4.470 -0.001 0.000 0.272 283 S C 0.278 174.767 174.600 -0.185 0.000 1.150 283 S CA -0.437 57.685 58.200 -0.130 0.000 0.849 283 S CB 0.965 64.156 63.200 -0.015 0.000 1.113 283 S HN 0.838 nan 8.310 nan 0.000 0.458 284 A N 1.384 124.132 122.820 -0.122 0.000 1.927 284 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 284 A C 1.935 179.510 177.584 -0.015 0.000 1.185 284 A CA 2.190 54.182 52.037 -0.074 0.000 0.639 284 A CB -1.187 17.787 19.000 -0.044 0.000 0.820 284 A HN 0.946 nan 8.150 nan 0.000 0.451 285 E N -0.958 119.230 120.200 -0.019 0.000 2.028 285 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 285 E C 2.098 178.727 176.600 0.049 0.000 0.988 285 E CA 1.102 57.510 56.400 0.012 0.000 0.799 285 E CB -0.072 29.623 29.700 -0.008 0.000 0.755 285 E HN 0.564 nan 8.360 nan 0.000 0.447 286 E N 0.505 120.708 120.200 0.006 0.000 2.072 286 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 286 E C 1.855 178.452 176.600 -0.005 0.000 0.985 286 E CA 0.629 57.032 56.400 0.005 0.000 0.801 286 E CB -0.206 29.489 29.700 -0.007 0.000 0.750 286 E HN 0.208 nan 8.360 nan 0.000 0.452 287 N N 0.585 119.252 118.700 -0.054 0.000 2.084 287 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 287 N C 1.649 177.167 175.510 0.014 0.000 1.030 287 N CA 0.686 53.693 53.050 -0.071 0.000 0.849 287 N CB -0.653 37.715 38.487 -0.199 0.000 1.012 287 N HN 0.116 nan 8.380 nan 0.000 0.423 288 F N 1.562 121.477 119.950 -0.058 0.000 2.171 288 F HA -0.030 4.497 4.527 -0.001 0.000 0.300 288 F C 1.997 177.788 175.800 -0.015 0.000 1.090 288 F CA 0.977 58.961 58.000 -0.027 0.000 1.293 288 F CB -0.158 38.817 39.000 -0.042 0.000 1.013 288 F HN -0.030 nan 8.300 nan 0.000 0.486 289 L N -0.480 120.791 121.223 0.078 0.000 2.093 289 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 289 L C 2.411 179.251 176.870 -0.051 0.000 1.085 289 L CA 1.229 56.078 54.840 0.014 0.000 0.755 289 L CB -0.686 41.400 42.059 0.046 0.000 0.904 289 L HN 0.170 nan 8.230 nan 0.000 0.435 290 I N -0.232 120.311 120.570 -0.046 0.000 2.202 290 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 290 I C 2.461 178.533 176.117 -0.075 0.000 1.091 290 I CA 1.187 62.461 61.300 -0.043 0.000 1.368 290 I CB -0.192 37.796 38.000 -0.021 0.000 1.058 290 I HN 0.197 nan 8.210 nan 0.000 0.410 291 L N -0.020 121.128 121.223 -0.125 0.000 2.042 291 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 291 L C 2.623 179.406 176.870 -0.145 0.000 1.076 291 L CA 1.635 56.386 54.840 -0.147 0.000 0.749 291 L CB -1.199 40.727 42.059 -0.222 0.000 0.893 291 L HN 0.291 nan 8.230 nan 0.000 0.432 292 T N -0.852 113.576 114.554 -0.210 0.000 2.684 292 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 292 T C 1.816 176.507 174.700 -0.014 0.000 1.036 292 T CA 1.692 63.741 62.100 -0.084 0.000 1.148 292 T CB -0.116 68.701 68.868 -0.084 0.000 0.863 292 T HN 0.350 nan 8.240 nan 0.000 0.436 293 E N 0.361 120.543 120.200 -0.030 0.000 2.077 293 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 293 E C 2.209 178.797 176.600 -0.020 0.000 0.989 293 E CA 1.069 57.459 56.400 -0.018 0.000 0.800 293 E CB -0.131 29.557 29.700 -0.019 0.000 0.746 293 E HN 0.485 nan 8.360 nan 0.000 0.452 294 M N -0.007 119.577 119.600 -0.027 0.000 2.086 294 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 294 M C 2.475 178.774 176.300 -0.001 0.000 1.067 294 M CA 1.543 56.828 55.300 -0.024 0.000 1.116 294 M CB -0.237 32.338 32.600 -0.041 0.000 1.348 294 M HN 0.183 nan 8.290 nan 0.000 0.407 295 A N 0.010 122.834 122.820 0.007 0.000 1.940 295 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 295 A C 2.216 179.804 177.584 0.006 0.000 1.176 295 A CA 2.313 54.378 52.037 0.046 0.000 0.631 295 A CB -1.181 17.901 19.000 0.137 0.000 0.814 295 A HN 0.485 nan 8.150 nan 0.000 0.446 296 T N 0.299 114.838 114.554 -0.024 0.000 2.737 296 T HA -0.160 4.189 4.350 -0.001 0.000 0.265 296 T C 2.027 176.692 174.700 -0.058 0.000 1.038 296 T CA 1.282 63.344 62.100 -0.063 0.000 1.144 296 T CB -0.445 68.398 68.868 -0.041 0.000 0.866 296 T HN 0.691 nan 8.240 nan 0.000 0.434 297 N N 0.851 119.531 118.700 -0.033 0.000 2.069 297 N HA -0.223 4.517 4.740 -0.001 0.000 0.191 297 N C 1.899 177.379 175.510 -0.049 0.000 1.031 297 N CA 1.388 54.413 53.050 -0.041 0.000 0.852 297 N CB -0.422 38.047 38.487 -0.031 0.000 1.018 297 N HN 0.533 nan 8.380 nan 0.000 0.423 298 H N 0.789 119.804 119.070 -0.093 0.000 2.319 298 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 298 H C 2.062 177.332 175.328 -0.098 0.000 1.092 298 H CA 1.770 57.758 56.048 -0.101 0.000 1.302 298 H CB 0.030 29.734 29.762 -0.096 0.000 1.373 298 H HN 0.061 nan 8.280 nan 0.000 0.497 299 V N 1.420 121.242 119.914 -0.154 0.000 2.392 299 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 299 V C 2.599 178.568 176.094 -0.208 0.000 1.059 299 V CA 2.053 64.233 62.300 -0.201 0.000 1.051 299 V CB -0.536 31.161 31.823 -0.211 0.000 0.658 299 V HN 0.484 nan 8.190 nan 0.000 0.455 300 Q N -0.853 118.844 119.800 -0.171 0.000 2.046 300 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 300 Q C 2.405 178.312 176.000 -0.155 0.000 0.975 300 Q CA 1.630 57.351 55.803 -0.137 0.000 0.836 300 Q CB -0.335 28.342 28.738 -0.102 0.000 0.896 300 Q HN 0.510 nan 8.270 nan 0.000 0.428 301 V N 1.259 121.049 119.914 -0.207 0.000 2.407 301 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 301 V C 2.159 178.118 176.094 -0.225 0.000 1.055 301 V CA 1.519 63.691 62.300 -0.214 0.000 1.049 301 V CB -0.354 31.312 31.823 -0.261 0.000 0.662 301 V HN 0.345 nan 8.190 nan 0.000 0.455 302 L N -0.493 120.526 121.223 -0.339 0.000 2.093 302 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 302 L C 2.277 179.090 176.870 -0.095 0.000 1.085 302 L CA 1.817 56.521 54.840 -0.227 0.000 0.755 302 L CB -0.363 41.511 42.059 -0.309 0.000 0.904 302 L HN 0.107 nan 8.230 nan 0.000 0.435 303 V N -0.021 119.819 119.914 -0.124 0.000 2.343 303 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 303 V C 2.699 178.734 176.094 -0.097 0.000 1.051 303 V CA 1.748 63.982 62.300 -0.111 0.000 1.036 303 V CB -0.742 31.030 31.823 -0.086 0.000 0.654 303 V HN 0.455 nan 8.190 nan 0.000 0.451 304 E N -0.347 119.815 120.200 -0.065 0.000 2.077 304 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 304 E C 1.976 178.566 176.600 -0.016 0.000 0.989 304 E CA 1.280 57.657 56.400 -0.038 0.000 0.800 304 E CB -0.441 29.241 29.700 -0.030 0.000 0.746 304 E HN 0.621 nan 8.360 nan 0.000 0.452 305 F N 2.143 122.009 119.950 -0.140 0.000 2.075 305 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 305 F C 2.272 177.987 175.800 -0.141 0.000 1.113 305 F CA 1.895 59.828 58.000 -0.112 0.000 1.218 305 F CB -0.736 38.199 39.000 -0.109 0.000 0.984 305 F HN -0.082 nan 8.300 nan 0.000 0.472 306 T N 0.774 115.071 114.554 -0.428 0.000 2.699 306 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 306 T C 1.872 176.137 174.700 -0.725 0.000 1.036 306 T CA 2.021 63.662 62.100 -0.764 0.000 1.147 306 T CB -0.363 68.020 68.868 -0.808 0.000 0.862 306 T HN 0.261 nan 8.240 nan 0.000 0.446 307 K N 0.670 120.846 120.400 -0.373 0.000 2.281 307 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 307 K C 2.029 178.600 176.600 -0.049 0.000 1.046 307 K CA 0.995 57.231 56.287 -0.084 0.000 0.938 307 K CB -0.022 32.472 32.500 -0.011 0.000 0.737 307 K HN 0.200 nan 8.250 nan 0.000 0.458 308 K N 0.334 120.648 120.400 -0.144 0.000 2.374 308 K HA 0.166 4.485 4.320 -0.001 0.000 0.196 308 K C -0.145 176.405 176.600 -0.082 0.000 1.023 308 K CA -0.113 56.139 56.287 -0.058 0.000 1.103 308 K CB 0.393 32.874 32.500 -0.031 0.000 0.848 308 K HN 0.003 nan 8.250 nan 0.000 0.528 309 L N 3.039 124.124 121.223 -0.229 0.000 2.410 309 L HA 0.133 4.473 4.340 -0.001 0.000 0.273 309 L C -2.157 174.694 176.870 -0.031 0.000 1.144 309 L CA -1.969 52.754 54.840 -0.195 0.000 0.863 309 L CB 0.371 42.249 42.059 -0.302 0.000 1.140 309 L HN -0.175 nan 8.230 nan 0.000 0.463 310 P HA -0.038 nan 4.420 nan 0.000 0.258 310 P C 0.790 178.078 177.300 -0.020 0.000 1.172 310 P CA 0.940 63.992 63.100 -0.081 0.000 0.762 310 P CB 0.615 32.229 31.700 -0.145 0.000 0.764 311 G N 3.021 111.812 108.800 -0.014 0.000 2.234 311 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 311 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 311 G C 0.870 175.787 174.900 0.029 0.000 0.987 311 G CA 0.261 45.360 45.100 -0.003 0.000 0.625 311 G HN 0.500 nan 8.290 nan 0.000 0.532 312 F N 1.324 121.239 119.950 -0.059 0.000 2.095 312 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 312 F C 2.642 178.417 175.800 -0.041 0.000 1.104 312 F CA 2.685 60.652 58.000 -0.055 0.000 1.232 312 F CB -0.126 38.827 39.000 -0.078 0.000 0.987 312 F HN 0.329 nan 8.300 nan 0.000 0.475 313 Q N -0.702 119.129 119.800 0.051 0.000 2.500 313 Q HA -0.116 4.224 4.340 -0.001 0.000 0.213 313 Q C 1.737 177.690 176.000 -0.078 0.000 0.974 313 Q CA 1.400 57.191 55.803 -0.020 0.000 0.918 313 Q CB -0.238 28.547 28.738 0.078 0.000 0.980 313 Q HN 0.561 nan 8.270 nan 0.000 0.505 314 T N -2.901 111.599 114.554 -0.090 0.000 3.107 314 T HA 0.213 4.563 4.350 -0.001 0.000 0.249 314 T C 0.594 175.227 174.700 -0.112 0.000 1.096 314 T CA -0.210 61.844 62.100 -0.075 0.000 1.012 314 T CB 0.090 68.928 68.868 -0.051 0.000 0.977 314 T HN -0.017 nan 8.240 nan 0.000 0.527 315 L N 1.913 123.012 121.223 -0.206 0.000 2.439 315 L HA 0.396 4.736 4.340 -0.001 0.000 0.261 315 L C 0.489 177.257 176.870 -0.169 0.000 1.153 315 L CA -0.924 53.788 54.840 -0.214 0.000 0.808 315 L CB 0.451 42.303 42.059 -0.345 0.000 1.126 315 L HN 0.209 nan 8.230 nan 0.000 0.460 316 D N -0.178 120.157 120.400 -0.109 0.000 2.525 316 D HA -0.161 4.479 4.640 -0.001 0.000 0.235 316 D C 1.346 177.614 176.300 -0.054 0.000 1.137 316 D CA 0.447 54.417 54.000 -0.051 0.000 0.868 316 D CB 0.570 41.351 40.800 -0.031 0.000 1.180 316 D HN 0.461 nan 8.370 nan 0.000 0.465 317 H N 3.247 122.265 119.070 -0.088 0.000 2.353 317 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 317 H C 1.050 176.344 175.328 -0.057 0.000 1.103 317 H CA 1.628 57.630 56.048 -0.077 0.000 1.293 317 H CB 0.580 30.314 29.762 -0.047 0.000 1.372 317 H HN 0.561 nan 8.280 nan 0.000 0.501 318 E N 0.465 120.699 120.200 0.057 0.000 2.152 318 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 318 E C 1.815 178.392 176.600 -0.037 0.000 0.983 318 E CA 0.616 57.023 56.400 0.013 0.000 0.818 318 E CB -0.190 29.539 29.700 0.049 0.000 0.758 318 E HN 0.572 nan 8.360 nan 0.000 0.467 319 D N 0.868 121.238 120.400 -0.050 0.000 2.224 319 D HA -0.093 4.547 4.640 -0.001 0.000 0.205 319 D C 1.902 178.152 176.300 -0.084 0.000 0.965 319 D CA 0.610 54.583 54.000 -0.044 0.000 0.852 319 D CB -0.104 40.664 40.800 -0.053 0.000 0.947 319 D HN 0.259 nan 8.370 nan 0.000 0.494 320 Q N -0.056 119.624 119.800 -0.201 0.000 2.084 320 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 320 Q C 2.161 178.169 176.000 0.013 0.000 0.978 320 Q CA 0.744 56.415 55.803 -0.219 0.000 0.844 320 Q CB 0.115 28.597 28.738 -0.426 0.000 0.898 320 Q HN 0.310 nan 8.270 nan 0.000 0.426 321 I N 0.686 121.203 120.570 -0.089 0.000 2.113 321 I HA -0.242 3.928 4.170 -0.001 0.000 0.238 321 I C 2.458 178.582 176.117 0.012 0.000 1.070 321 I CA 1.342 62.615 61.300 -0.044 0.000 1.332 321 I CB -1.454 36.502 38.000 -0.073 0.000 1.044 321 I HN 0.146 nan 8.210 nan 0.000 0.402 322 A N 1.189 124.021 122.820 0.020 0.000 1.948 322 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 322 A C 2.418 180.062 177.584 0.100 0.000 1.177 322 A CA 1.608 53.686 52.037 0.069 0.000 0.636 322 A CB -0.945 18.119 19.000 0.106 0.000 0.815 322 A HN 0.431 nan 8.150 nan 0.000 0.449 323 L N -1.138 120.153 121.223 0.113 0.000 2.093 323 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 323 L C 2.589 179.543 176.870 0.141 0.000 1.085 323 L CA 0.988 55.920 54.840 0.153 0.000 0.755 323 L CB -0.456 41.746 42.059 0.238 0.000 0.904 323 L HN 0.383 nan 8.230 nan 0.000 0.435 324 L N -0.430 120.867 121.223 0.125 0.000 2.027 324 L HA -0.206 4.134 4.340 -0.001 0.000 0.206 324 L C 2.649 179.553 176.870 0.057 0.000 1.074 324 L CA 1.393 56.274 54.840 0.069 0.000 0.745 324 L CB -0.390 41.690 42.059 0.035 0.000 0.898 324 L HN 0.169 nan 8.230 nan 0.000 0.433 325 K N -0.252 120.180 120.400 0.054 0.000 2.097 325 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 325 K C 1.984 178.667 176.600 0.139 0.000 1.049 325 K CA 1.341 57.669 56.287 0.068 0.000 0.933 325 K CB -0.437 32.093 32.500 0.050 0.000 0.717 325 K HN 0.398 nan 8.250 nan 0.000 0.442 326 G N 0.597 109.478 108.800 0.135 0.000 2.650 326 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.214 326 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.214 326 G C 1.396 176.382 174.900 0.143 0.000 1.136 326 G CA 0.752 45.940 45.100 0.146 0.000 0.789 326 G HN 0.383 nan 8.290 nan 0.000 0.536 327 S N -0.481 115.304 115.700 0.141 0.000 2.512 327 S HA 0.486 4.956 4.470 -0.001 0.000 0.216 327 S C 2.383 177.085 174.600 0.170 0.000 1.006 327 S CA 0.984 59.270 58.200 0.145 0.000 0.915 327 S CB 0.310 63.590 63.200 0.134 0.000 0.824 327 S HN 0.368 nan 8.310 nan 0.000 0.497 328 A N 2.244 125.172 122.820 0.180 0.000 1.884 328 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 328 A C 2.294 180.048 177.584 0.283 0.000 1.197 328 A CA 2.204 54.367 52.037 0.210 0.000 0.637 328 A CB -1.334 17.748 19.000 0.137 0.000 0.827 328 A HN 0.459 nan 8.150 nan 0.000 0.450 329 V N -0.176 119.920 119.914 0.303 0.000 2.307 329 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 329 V C 2.423 178.655 176.094 0.230 0.000 1.045 329 V CA 2.279 64.682 62.300 0.172 0.000 1.024 329 V CB -0.895 30.887 31.823 -0.069 0.000 0.651 329 V HN 0.646 nan 8.190 nan 0.000 0.449 330 E N 0.207 120.523 120.200 0.193 0.000 2.085 330 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 330 E C 2.274 178.993 176.600 0.198 0.000 0.994 330 E CA 1.448 57.955 56.400 0.178 0.000 0.801 330 E CB -0.302 29.477 29.700 0.132 0.000 0.743 330 E HN 0.611 nan 8.360 nan 0.000 0.453 331 A N 0.845 123.786 122.820 0.201 0.000 1.929 331 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 331 A C 2.068 179.734 177.584 0.137 0.000 1.176 331 A CA 0.904 53.072 52.037 0.219 0.000 0.628 331 A CB -0.340 18.820 19.000 0.267 0.000 0.816 331 A HN 0.195 nan 8.150 nan 0.000 0.444 332 M N -1.873 117.760 119.600 0.055 0.000 2.159 332 M HA -0.079 4.401 4.480 -0.001 0.000 0.263 332 M C 1.649 177.763 176.300 -0.311 0.000 1.063 332 M CA 1.643 56.741 55.300 -0.337 0.000 1.110 332 M CB -0.167 32.315 32.600 -0.197 0.000 1.374 332 M HN 0.423 nan 8.290 nan 0.000 0.411 333 F N -0.362 119.512 119.950 -0.128 0.000 2.206 333 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 333 F C 1.945 177.825 175.800 0.133 0.000 1.090 333 F CA 0.875 58.814 58.000 -0.103 0.000 1.323 333 F CB -0.443 38.324 39.000 -0.389 0.000 1.028 333 F HN 0.115 nan 8.300 nan 0.000 0.492 334 L N 0.277 121.687 121.223 0.312 0.000 2.046 334 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 334 L C 2.478 179.433 176.870 0.141 0.000 1.077 334 L CA 1.683 56.734 54.840 0.351 0.000 0.747 334 L CB -0.731 41.510 42.059 0.304 0.000 0.896 334 L HN -0.059 nan 8.230 nan 0.000 0.432 335 R N -0.842 119.654 120.500 -0.007 0.000 2.075 335 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 335 R C 2.337 178.507 176.300 -0.216 0.000 1.126 335 R CA 1.768 57.784 56.100 -0.139 0.000 0.963 335 R CB -0.800 29.365 30.300 -0.225 0.000 0.858 335 R HN 0.374 nan 8.270 nan 0.000 0.435 336 S N 0.283 115.849 115.700 -0.223 0.000 2.359 336 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 336 S C 1.929 176.273 174.600 -0.427 0.000 1.035 336 S CA 1.306 59.348 58.200 -0.265 0.000 1.018 336 S CB -0.548 62.512 63.200 -0.233 0.000 0.876 336 S HN 0.564 nan 8.310 nan 0.000 0.448 337 A N 1.318 123.923 122.820 -0.360 0.000 1.873 337 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 337 A C 2.056 179.485 177.584 -0.259 0.000 1.193 337 A CA 1.907 53.702 52.037 -0.403 0.000 0.629 337 A CB -0.797 18.176 19.000 -0.046 0.000 0.826 337 A HN 0.588 nan 8.150 nan 0.000 0.447 338 E N -0.177 119.856 120.200 -0.278 0.000 2.049 338 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 338 E C 1.957 178.371 176.600 -0.309 0.000 1.007 338 E CA 1.920 58.014 56.400 -0.510 0.000 0.809 338 E CB -0.354 28.781 29.700 -0.941 0.000 0.749 338 E HN 0.763 nan 8.360 nan 0.000 0.450 339 I N -1.728 118.678 120.570 -0.274 0.000 2.226 339 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 339 I C 2.168 178.155 176.117 -0.217 0.000 1.100 339 I CA 1.343 62.500 61.300 -0.237 0.000 1.374 339 I CB -0.655 37.196 38.000 -0.248 0.000 1.057 339 I HN -0.042 nan 8.210 nan 0.000 0.413 340 F N 1.777 121.542 119.950 -0.308 0.000 2.269 340 F HA -0.085 4.441 4.527 -0.001 0.000 0.301 340 F C 1.978 177.700 175.800 -0.130 0.000 1.082 340 F CA 1.436 59.290 58.000 -0.243 0.000 1.360 340 F CB -0.404 38.330 39.000 -0.443 0.000 1.041 340 F HN 0.174 nan 8.300 nan 0.000 0.512 341 N N 0.566 119.290 118.700 0.040 0.000 2.314 341 N HA 0.061 4.801 4.740 -0.001 0.000 0.200 341 N C -0.252 175.273 175.510 0.024 0.000 1.135 341 N CA 0.345 53.428 53.050 0.055 0.000 0.835 341 N CB 0.162 38.695 38.487 0.077 0.000 0.989 341 N HN 0.420 nan 8.380 nan 0.000 0.478 349 S N 1.201 116.825 115.700 -0.127 0.000 2.419 349 S HA -0.136 4.334 4.470 -0.001 0.000 0.233 349 S C 1.416 175.969 174.600 -0.080 0.000 1.016 349 S CA 1.611 59.671 58.200 -0.234 0.000 0.974 349 S CB -0.243 62.769 63.200 -0.314 0.000 0.786 349 S HN 0.601 nan 8.310 nan 0.000 0.492 350 D N 1.603 122.002 120.400 -0.002 0.000 2.092 350 D HA -0.036 4.603 4.640 -0.001 0.000 0.193 350 D C 1.795 178.149 176.300 0.090 0.000 0.994 350 D CA 0.852 54.890 54.000 0.064 0.000 0.828 350 D CB -0.417 40.403 40.800 0.033 0.000 0.963 350 D HN 0.254 nan 8.370 nan 0.000 0.450 351 L N 0.009 121.268 121.223 0.059 0.000 2.083 351 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 351 L C 2.011 178.974 176.870 0.156 0.000 1.083 351 L CA 0.954 55.854 54.840 0.099 0.000 0.752 351 L CB -0.302 41.795 42.059 0.064 0.000 0.899 351 L HN 0.100 nan 8.230 nan 0.000 0.433 352 L N -0.353 120.926 121.223 0.094 0.000 2.027 352 L HA -0.212 4.128 4.340 -0.001 0.000 0.206 352 L C 2.457 179.508 176.870 0.302 0.000 1.074 352 L CA 2.172 57.083 54.840 0.119 0.000 0.745 352 L CB -0.757 41.274 42.059 -0.047 0.000 0.898 352 L HN 0.492 nan 8.230 nan 0.000 0.433 353 E N -0.269 120.178 120.200 0.410 0.000 2.085 353 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 353 E C 2.044 178.879 176.600 0.391 0.000 0.994 353 E CA 1.422 58.211 56.400 0.649 0.000 0.801 353 E CB -0.287 29.832 29.700 0.699 0.000 0.743 353 E HN 0.601 nan 8.360 nan 0.000 0.453 354 A N 1.171 124.172 122.820 0.302 0.000 1.933 354 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 354 A C 2.216 180.033 177.584 0.387 0.000 1.175 354 A CA 1.545 53.773 52.037 0.319 0.000 0.628 354 A CB -0.464 18.710 19.000 0.290 0.000 0.814 354 A HN 0.223 nan 8.150 nan 0.000 0.444 355 R N -0.660 120.040 120.500 0.333 0.000 2.092 355 R HA 0.013 4.353 4.340 -0.001 0.000 0.231 355 R C 2.014 178.372 176.300 0.097 0.000 1.119 355 R CA 1.389 57.556 56.100 0.112 0.000 0.970 355 R CB -0.476 29.881 30.300 0.095 0.000 0.864 355 R HN 0.570 nan 8.270 nan 0.000 0.440 356 I N 0.699 121.398 120.570 0.215 0.000 2.142 356 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 356 I C 2.218 178.466 176.117 0.218 0.000 1.078 356 I CA 1.451 62.897 61.300 0.243 0.000 1.343 356 I CB -0.271 37.961 38.000 0.387 0.000 1.046 356 I HN 0.101 nan 8.210 nan 0.000 0.405 357 R N 0.919 121.543 120.500 0.207 0.000 2.293 357 R HA -0.041 4.299 4.340 -0.001 0.000 0.219 357 R C 0.137 176.494 176.300 0.095 0.000 1.091 357 R CA 0.678 56.846 56.100 0.114 0.000 1.004 357 R CB -0.258 30.055 30.300 0.022 0.000 0.865 357 R HN 0.428 nan 8.270 nan 0.000 0.469 358 N N -0.126 118.618 118.700 0.074 0.000 2.679 358 N HA 0.042 4.781 4.740 -0.001 0.000 0.302 358 N C -0.500 174.961 175.510 -0.082 0.000 1.941 358 N CA 0.061 53.106 53.050 -0.008 0.000 0.875 358 N CB 1.719 40.190 38.487 -0.028 0.000 1.278 358 N HN 0.058 nan 8.380 nan 0.000 0.490 359 S N -1.883 113.836 115.700 0.032 0.000 2.749 359 S HA 0.315 4.785 4.470 -0.001 0.000 0.246 359 S C 1.149 175.842 174.600 0.155 0.000 1.023 359 S CA 0.064 58.325 58.200 0.102 0.000 1.012 359 S CB 0.522 63.825 63.200 0.172 0.000 0.942 359 S HN 0.380 nan 8.310 nan 0.000 0.531 360 G N 1.614 110.456 108.800 0.069 0.000 2.176 360 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.252 360 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.252 360 G C -0.130 174.809 174.900 0.066 0.000 1.024 360 G CA 0.258 45.374 45.100 0.027 0.000 0.755 360 G HN 0.624 nan 8.290 nan 0.000 0.507 361 I N 0.769 121.419 120.570 0.133 0.000 2.412 361 I HA 0.390 4.560 4.170 -0.001 0.000 0.296 361 I C 0.983 177.193 176.117 0.156 0.000 0.987 361 I CA -0.694 60.715 61.300 0.182 0.000 1.180 361 I CB 1.778 39.924 38.000 0.244 0.000 1.340 361 I HN 0.135 nan 8.210 nan 0.000 0.455 362 S N 2.893 118.698 115.700 0.175 0.000 2.568 362 S HA -0.017 4.452 4.470 -0.001 0.000 0.282 362 S C 0.876 175.488 174.600 0.021 0.000 1.338 362 S CA -0.343 57.893 58.200 0.061 0.000 1.045 362 S CB 0.480 63.660 63.200 -0.032 0.000 0.873 362 S HN 0.540 nan 8.310 nan 0.000 0.516 363 D N 2.186 122.568 120.400 -0.029 0.000 2.263 363 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 363 D C 1.688 177.917 176.300 -0.118 0.000 0.971 363 D CA 0.805 54.782 54.000 -0.037 0.000 0.867 363 D CB -0.093 40.683 40.800 -0.040 0.000 0.929 363 D HN 0.763 nan 8.370 nan 0.000 0.492 364 E N -0.898 119.146 120.200 -0.259 0.000 2.160 364 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 364 E C 1.056 177.314 176.600 -0.570 0.000 0.991 364 E CA 1.021 57.152 56.400 -0.449 0.000 0.810 364 E CB 0.128 29.430 29.700 -0.663 0.000 0.742 364 E HN 0.370 nan 8.360 nan 0.000 0.466 365 Y N -0.663 119.570 120.300 -0.110 0.000 2.464 365 Y HA 0.129 4.679 4.550 -0.000 0.000 0.288 365 Y C 2.077 177.976 175.900 -0.003 0.000 1.133 365 Y CA -0.121 57.895 58.100 -0.140 0.000 1.223 365 Y CB -0.135 38.306 38.460 -0.031 0.000 1.187 365 Y HN 0.002 nan 8.280 nan 0.000 0.539 366 I N -0.107 120.578 120.570 0.190 0.000 2.208 366 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 366 I C 1.916 178.169 176.117 0.226 0.000 1.097 366 I CA 1.835 63.277 61.300 0.237 0.000 1.363 366 I CB -0.758 37.362 38.000 0.200 0.000 1.051 366 I HN 0.279 nan 8.210 nan 0.000 0.413 367 T N 2.002 116.615 114.554 0.098 0.000 2.622 367 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 367 T C -0.356 174.402 174.700 0.097 0.000 1.047 367 T CA 1.800 63.944 62.100 0.073 0.000 1.159 367 T CB -1.386 67.485 68.868 0.004 0.000 0.863 367 T HN 0.302 nan 8.240 nan 0.000 0.422 368 P HA -0.087 nan 4.420 nan 0.000 0.218 368 P C 1.738 179.209 177.300 0.286 0.000 1.148 368 P CA 1.097 64.264 63.100 0.111 0.000 0.822 368 P CB -0.224 31.457 31.700 -0.031 0.000 0.784 369 M N -1.269 118.473 119.600 0.237 0.000 2.065 369 M HA -0.181 4.298 4.480 -0.001 0.000 0.259 369 M C 1.921 177.877 176.300 -0.573 0.000 1.069 369 M CA 2.137 57.385 55.300 -0.088 0.000 1.110 369 M CB -0.531 32.019 32.600 -0.082 0.000 1.328 369 M HN -0.231 nan 8.290 nan 0.000 0.405 370 F N -0.135 119.596 119.950 -0.365 0.000 2.407 370 F HA -0.112 4.415 4.527 0.000 0.000 0.299 370 F C 2.946 178.671 175.800 -0.126 0.000 1.097 370 F CA 1.440 59.220 58.000 -0.367 0.000 1.422 370 F CB -0.504 38.381 39.000 -0.191 0.000 1.067 370 F HN 0.342 nan 8.300 nan 0.000 0.539 371 S N -0.143 115.631 115.700 0.123 0.000 2.387 371 S HA -0.223 4.247 4.470 -0.001 0.000 0.226 371 S C 2.086 176.790 174.600 0.173 0.000 1.026 371 S CA 0.841 59.125 58.200 0.141 0.000 0.972 371 S CB -0.722 62.557 63.200 0.133 0.000 0.814 371 S HN 0.357 nan 8.310 nan 0.000 0.477 372 F N 1.606 121.592 119.950 0.060 0.000 2.146 372 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 372 F C 1.846 177.767 175.800 0.202 0.000 1.096 372 F CA 1.239 59.327 58.000 0.145 0.000 1.275 372 F CB -0.737 38.407 39.000 0.239 0.000 1.008 372 F HN 0.201 nan 8.300 nan 0.000 0.480 373 Y N 0.965 121.196 120.300 -0.114 0.000 2.207 373 Y HA -0.218 4.332 4.550 -0.001 0.000 0.287 373 Y C 2.580 178.402 175.900 -0.129 0.000 1.156 373 Y CA 1.209 59.178 58.100 -0.219 0.000 1.182 373 Y CB -1.400 36.909 38.460 -0.252 0.000 0.979 373 Y HN 0.150 nan 8.280 nan 0.000 0.521 374 K N 0.261 120.735 120.400 0.124 0.000 2.002 374 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 374 K C 2.236 178.854 176.600 0.031 0.000 1.048 374 K CA 1.845 58.186 56.287 0.091 0.000 0.930 374 K CB -0.148 32.413 32.500 0.102 0.000 0.714 374 K HN 0.380 nan 8.250 nan 0.000 0.438 375 S N 0.804 116.506 115.700 0.004 0.000 2.447 375 S HA -0.087 4.383 4.470 -0.001 0.000 0.233 375 S C 1.911 176.461 174.600 -0.083 0.000 1.006 375 S CA 0.655 58.845 58.200 -0.016 0.000 0.957 375 S CB -0.261 62.955 63.200 0.027 0.000 0.773 375 S HN 0.162 nan 8.310 nan 0.000 0.507 376 I N 2.609 123.065 120.570 -0.191 0.000 2.233 376 I HA -0.030 4.140 4.170 -0.001 0.000 0.243 376 I C 2.851 178.936 176.117 -0.053 0.000 1.093 376 I CA 1.434 62.617 61.300 -0.194 0.000 1.380 376 I CB -1.969 35.838 38.000 -0.322 0.000 1.067 376 I HN 0.456 nan 8.210 nan 0.000 0.413 377 G N 0.697 109.493 108.800 -0.007 0.000 2.440 377 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 377 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 377 G C 1.479 176.398 174.900 0.031 0.000 1.154 377 G CA 0.508 45.632 45.100 0.039 0.000 0.767 377 G HN 0.468 nan 8.290 nan 0.000 0.552 378 E N -0.072 120.141 120.200 0.021 0.000 2.268 378 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 378 E C 2.354 178.971 176.600 0.027 0.000 0.995 378 E CA 0.129 56.544 56.400 0.027 0.000 0.836 378 E CB -0.091 29.625 29.700 0.027 0.000 0.763 378 E HN 0.405 nan 8.360 nan 0.000 0.491 379 L N 0.282 121.514 121.223 0.014 0.000 2.341 379 L HA -0.012 4.328 4.340 -0.001 0.000 0.214 379 L C 0.307 177.204 176.870 0.046 0.000 1.115 379 L CA 0.412 55.273 54.840 0.035 0.000 0.820 379 L CB -0.148 41.898 42.059 -0.023 0.000 0.944 379 L HN 0.022 nan 8.230 nan 0.000 0.452 380 K N 0.753 121.162 120.400 0.015 0.000 3.393 380 K HA -0.177 4.142 4.320 -0.001 0.000 0.272 380 K C -0.230 176.357 176.600 -0.021 0.000 1.004 380 K CA 0.396 56.691 56.287 0.013 0.000 0.764 380 K CB -1.443 31.065 32.500 0.014 0.000 1.373 380 K HN 0.286 nan 8.250 nan 0.000 0.458 381 M N 0.887 120.417 119.600 -0.117 0.000 2.245 381 M HA 0.037 4.516 4.480 -0.001 0.000 0.344 381 M C 1.411 177.601 176.300 -0.185 0.000 1.170 381 M CA 0.258 55.388 55.300 -0.283 0.000 1.135 381 M CB 0.383 32.487 32.600 -0.827 0.000 1.574 381 M HN 0.366 nan 8.290 nan 0.000 0.452 382 T N -1.091 113.376 114.554 -0.144 0.000 2.788 382 T HA 0.128 4.478 4.350 -0.001 0.000 0.280 382 T C 0.755 175.459 174.700 0.006 0.000 0.984 382 T CA -0.702 61.363 62.100 -0.058 0.000 0.972 382 T CB 1.024 69.830 68.868 -0.104 0.000 1.039 382 T HN 0.630 nan 8.240 nan 0.000 0.530 383 Q N 0.059 119.902 119.800 0.072 0.000 2.167 383 Q HA -0.033 4.306 4.340 -0.001 0.000 0.202 383 Q C 2.122 178.103 176.000 -0.033 0.000 0.970 383 Q CA 1.641 57.508 55.803 0.106 0.000 0.855 383 Q CB -0.481 28.306 28.738 0.082 0.000 0.911 383 Q HN 0.855 nan 8.270 nan 0.000 0.438 384 E N -0.078 120.091 120.200 -0.050 0.000 2.072 384 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 384 E C 1.802 178.352 176.600 -0.083 0.000 0.985 384 E CA 1.278 57.640 56.400 -0.064 0.000 0.801 384 E CB -0.014 29.663 29.700 -0.038 0.000 0.750 384 E HN 0.445 nan 8.360 nan 0.000 0.452 385 E N -0.366 119.774 120.200 -0.100 0.000 2.077 385 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 385 E C 1.766 178.271 176.600 -0.160 0.000 0.989 385 E CA 0.996 57.318 56.400 -0.129 0.000 0.800 385 E CB -0.182 29.402 29.700 -0.192 0.000 0.746 385 E HN 0.319 nan 8.360 nan 0.000 0.452 386 Y N 0.621 120.817 120.300 -0.175 0.000 2.200 386 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 386 Y C 2.378 177.990 175.900 -0.481 0.000 1.137 386 Y CA 1.062 59.018 58.100 -0.240 0.000 1.163 386 Y CB -0.581 37.749 38.460 -0.216 0.000 0.988 386 Y HN 0.040 nan 8.280 nan 0.000 0.518 387 A N -0.254 122.211 122.820 -0.592 0.000 1.873 387 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 387 A C 2.261 179.766 177.584 -0.133 0.000 1.186 387 A CA 1.449 53.024 52.037 -0.769 0.000 0.616 387 A CB -1.060 17.601 19.000 -0.565 0.000 0.823 387 A HN 0.435 nan 8.150 nan 0.000 0.442 388 L N -0.657 120.537 121.223 -0.048 0.000 2.093 388 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 388 L C 2.585 179.503 176.870 0.080 0.000 1.085 388 L CA 0.784 55.659 54.840 0.059 0.000 0.755 388 L CB -0.369 41.722 42.059 0.054 0.000 0.904 388 L HN 0.385 nan 8.230 nan 0.000 0.435 389 L N -0.766 120.484 121.223 0.045 0.000 2.046 389 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 389 L C 2.611 179.555 176.870 0.124 0.000 1.077 389 L CA 1.608 56.492 54.840 0.074 0.000 0.747 389 L CB -0.519 41.573 42.059 0.055 0.000 0.896 389 L HN 0.308 nan 8.230 nan 0.000 0.432 390 T N -0.152 114.480 114.554 0.131 0.000 2.684 390 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 390 T C 1.875 176.742 174.700 0.279 0.000 1.036 390 T CA 1.471 63.689 62.100 0.196 0.000 1.148 390 T CB -0.233 68.732 68.868 0.161 0.000 0.863 390 T HN 0.485 nan 8.240 nan 0.000 0.436 391 A N 0.813 123.831 122.820 0.330 0.000 1.898 391 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 391 A C 2.268 179.959 177.584 0.179 0.000 1.181 391 A CA 1.173 53.389 52.037 0.299 0.000 0.620 391 A CB -0.743 18.413 19.000 0.260 0.000 0.819 391 A HN 0.523 nan 8.150 nan 0.000 0.442 392 I N -0.555 120.106 120.570 0.151 0.000 2.361 392 I HA -0.193 3.976 4.170 -0.001 0.000 0.251 392 I C 2.262 178.448 176.117 0.115 0.000 1.133 392 I CA 0.819 62.191 61.300 0.119 0.000 1.413 392 I CB -0.144 37.919 38.000 0.106 0.000 1.073 392 I HN 0.145 nan 8.210 nan 0.000 0.424 393 V N 0.856 120.848 119.914 0.130 0.000 2.427 393 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 393 V C 2.233 178.406 176.094 0.132 0.000 1.051 393 V CA 1.788 64.164 62.300 0.126 0.000 1.048 393 V CB -0.285 31.624 31.823 0.144 0.000 0.666 393 V HN 0.331 nan 8.190 nan 0.000 0.456 394 I N -0.530 120.130 120.570 0.150 0.000 2.286 394 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 394 I C 1.251 177.451 176.117 0.138 0.000 1.104 394 I CA 1.326 62.709 61.300 0.137 0.000 1.397 394 I CB -0.068 38.004 38.000 0.119 0.000 1.072 394 I HN 0.187 nan 8.210 nan 0.000 0.417 395 L N 1.094 122.397 121.223 0.133 0.000 2.955 395 L HA 0.141 4.480 4.340 -0.001 0.000 0.238 395 L C 0.157 177.088 176.870 0.103 0.000 1.359 395 L CA -0.148 54.771 54.840 0.131 0.000 1.214 395 L CB -0.566 41.566 42.059 0.121 0.000 1.600 395 L HN 0.020 nan 8.230 nan 0.000 0.442 396 S N 1.915 117.674 115.700 0.098 0.000 2.399 396 S HA 0.213 4.683 4.470 -0.001 0.000 0.301 396 S C -1.254 173.387 174.600 0.067 0.000 1.093 396 S CA -0.970 57.276 58.200 0.077 0.000 1.077 396 S CB 1.026 64.270 63.200 0.074 0.000 0.980 396 S HN 0.218 nan 8.310 nan 0.000 0.494 397 P HA -0.059 nan 4.420 nan 0.000 0.234 397 P C 0.494 177.814 177.300 0.033 0.000 1.167 397 P CA 0.748 63.873 63.100 0.042 0.000 0.763 397 P CB 0.034 31.754 31.700 0.033 0.000 0.835 398 D N -1.256 119.163 120.400 0.032 0.000 2.358 398 D HA 0.019 4.659 4.640 -0.001 0.000 0.224 398 D C 0.347 176.660 176.300 0.021 0.000 1.123 398 D CA -0.271 53.741 54.000 0.019 0.000 0.833 398 D CB 0.128 40.935 40.800 0.012 0.000 0.946 398 D HN -0.021 nan 8.370 nan 0.000 0.505 399 R N 0.739 121.264 120.500 0.042 0.000 2.615 399 R HA 0.224 4.564 4.340 -0.001 0.000 0.270 399 R C 0.541 176.865 176.300 0.040 0.000 1.081 399 R CA -0.348 55.786 56.100 0.057 0.000 1.154 399 R CB 0.517 30.872 30.300 0.092 0.000 1.063 399 R HN 0.259 nan 8.270 nan 0.000 0.519 400 Q N 0.377 120.202 119.800 0.042 0.000 2.395 400 Q HA -0.019 4.321 4.340 -0.001 0.000 0.271 400 Q C -0.515 175.537 176.000 0.088 0.000 1.026 400 Q CA 0.546 56.303 55.803 -0.078 0.000 0.900 400 Q CB 0.189 28.845 28.738 -0.138 0.000 1.266 400 Q HN 0.496 nan 8.270 nan 0.000 0.430 401 Y N -1.260 119.052 120.300 0.020 0.000 4.668 401 Y HA -0.269 4.281 4.550 -0.001 0.000 0.234 401 Y C -0.260 175.648 175.900 0.013 0.000 1.056 401 Y CA -0.041 58.069 58.100 0.017 0.000 2.025 401 Y CB -2.035 36.437 38.460 0.020 0.000 1.613 401 Y HN 0.477 nan 8.280 nan 0.000 0.653 402 I N 0.774 121.406 120.570 0.104 0.000 2.371 402 I HA 0.089 4.258 4.170 -0.001 0.000 0.290 402 I C 1.243 177.384 176.117 0.041 0.000 1.028 402 I CA -0.296 61.044 61.300 0.068 0.000 1.345 402 I CB 1.568 39.597 38.000 0.048 0.000 1.407 402 I HN -0.011 nan 8.210 nan 0.000 0.501 403 K N 2.564 122.986 120.400 0.036 0.000 2.098 403 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 403 K C 0.369 176.975 176.600 0.010 0.000 1.051 403 K CA 1.082 57.384 56.287 0.024 0.000 0.957 403 K CB 0.017 32.531 32.500 0.024 0.000 0.738 403 K HN 0.419 nan 8.250 nan 0.000 0.447 404 D N -0.001 120.401 120.400 0.004 0.000 2.432 404 D HA 0.140 4.780 4.640 -0.001 0.000 0.265 404 D C 0.187 176.486 176.300 -0.002 0.000 1.160 404 D CA -0.119 53.880 54.000 -0.003 0.000 0.911 404 D CB 0.343 41.137 40.800 -0.011 0.000 1.052 404 D HN -0.028 nan 8.370 nan 0.000 0.508 405 R N 1.421 121.923 120.500 0.003 0.000 2.115 405 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 405 R C 1.291 177.595 176.300 0.007 0.000 1.100 405 R CA 0.672 56.777 56.100 0.008 0.000 0.980 405 R CB 0.243 30.548 30.300 0.008 0.000 0.875 405 R HN 0.428 nan 8.270 nan 0.000 0.445 406 E N 1.402 121.604 120.200 0.003 0.000 2.153 406 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 406 E C 2.005 178.606 176.600 0.002 0.000 0.988 406 E CA 1.175 57.577 56.400 0.004 0.000 0.811 406 E CB -0.141 29.559 29.700 0.001 0.000 0.746 406 E HN 0.334 nan 8.360 nan 0.000 0.466 407 A N 1.557 124.374 122.820 -0.005 0.000 1.969 407 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 407 A C 2.566 180.147 177.584 -0.006 0.000 1.169 407 A CA 1.078 53.108 52.037 -0.012 0.000 0.635 407 A CB -0.474 18.511 19.000 -0.025 0.000 0.810 407 A HN 0.129 nan 8.150 nan 0.000 0.445 408 V N -0.160 119.756 119.914 0.003 0.000 2.379 408 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 408 V C 2.254 178.367 176.094 0.031 0.000 1.044 408 V CA 1.955 64.268 62.300 0.021 0.000 1.036 408 V CB -0.990 30.852 31.823 0.031 0.000 0.664 408 V HN 0.603 nan 8.190 nan 0.000 0.453 409 E N 0.366 120.581 120.200 0.025 0.000 2.097 409 E HA -0.290 4.060 4.350 -0.001 0.000 0.196 409 E C 2.269 178.884 176.600 0.025 0.000 1.000 409 E CA 1.512 57.928 56.400 0.027 0.000 0.804 409 E CB -0.214 29.499 29.700 0.021 0.000 0.740 409 E HN 0.522 nan 8.360 nan 0.000 0.454 410 K N 0.287 120.697 120.400 0.017 0.000 2.147 410 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 410 K C 2.051 178.661 176.600 0.017 0.000 1.049 410 K CA 0.862 57.157 56.287 0.012 0.000 0.936 410 K CB 0.044 32.546 32.500 0.003 0.000 0.722 410 K HN 0.135 nan 8.250 nan 0.000 0.446 411 L N -0.004 121.234 121.223 0.024 0.000 2.162 411 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 411 L C 2.651 179.549 176.870 0.048 0.000 1.086 411 L CA 0.887 55.747 54.840 0.033 0.000 0.778 411 L CB -0.306 41.781 42.059 0.046 0.000 0.928 411 L HN 0.283 nan 8.230 nan 0.000 0.446 412 Q N 0.491 120.324 119.800 0.054 0.000 2.096 412 Q HA -0.227 4.113 4.340 -0.001 0.000 0.197 412 Q C 2.013 178.051 176.000 0.064 0.000 0.964 412 Q CA 1.326 57.168 55.803 0.066 0.000 0.838 412 Q CB 0.204 28.983 28.738 0.069 0.000 0.906 412 Q HN 0.426 nan 8.270 nan 0.000 0.444 413 E N -0.019 120.212 120.200 0.051 0.000 2.049 413 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 413 E C -0.918 175.709 176.600 0.046 0.000 1.007 413 E CA 1.725 58.154 56.400 0.049 0.000 0.809 413 E CB -0.349 29.372 29.700 0.035 0.000 0.749 413 E HN 0.385 nan 8.360 nan 0.000 0.450 414 P HA -0.153 nan 4.420 nan 0.000 0.220 414 P C 1.256 178.582 177.300 0.044 0.000 1.148 414 P CA 1.132 64.250 63.100 0.031 0.000 0.803 414 P CB -0.041 31.672 31.700 0.022 0.000 0.782 415 L N -1.360 119.899 121.223 0.060 0.000 2.072 415 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 415 L C 2.686 179.614 176.870 0.097 0.000 1.079 415 L CA 1.058 55.945 54.840 0.078 0.000 0.752 415 L CB -0.933 41.179 42.059 0.089 0.000 0.906 415 L HN -0.112 nan 8.230 nan 0.000 0.436 416 L N -0.472 120.818 121.223 0.112 0.000 2.131 416 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 416 L C 2.152 179.062 176.870 0.067 0.000 1.092 416 L CA 0.941 55.883 54.840 0.170 0.000 0.759 416 L CB -0.504 41.668 42.059 0.190 0.000 0.903 416 L HN 0.277 nan 8.230 nan 0.000 0.435 417 D N -0.533 119.880 120.400 0.022 0.000 2.117 417 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 417 D C 2.311 178.585 176.300 -0.043 0.000 0.982 417 D CA 1.068 55.045 54.000 -0.038 0.000 0.828 417 D CB -0.111 40.680 40.800 -0.015 0.000 0.967 417 D HN 0.060 nan 8.370 nan 0.000 0.464 418 V N 0.916 120.834 119.914 0.008 0.000 2.427 418 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 418 V C 2.372 178.485 176.094 0.032 0.000 1.051 418 V CA 0.870 63.185 62.300 0.024 0.000 1.048 418 V CB -0.302 31.552 31.823 0.052 0.000 0.666 418 V HN 0.143 nan 8.190 nan 0.000 0.456 419 L N -0.192 121.068 121.223 0.061 0.000 2.046 419 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 419 L C 2.389 179.290 176.870 0.051 0.000 1.077 419 L CA 1.940 56.850 54.840 0.118 0.000 0.747 419 L CB -0.854 41.349 42.059 0.240 0.000 0.896 419 L HN 0.301 nan 8.230 nan 0.000 0.432 420 Q N -0.463 119.203 119.800 -0.225 0.000 2.084 420 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 420 Q C 2.343 178.207 176.000 -0.226 0.000 0.978 420 Q CA 1.878 57.322 55.803 -0.598 0.000 0.844 420 Q CB -0.040 28.118 28.738 -0.967 0.000 0.898 420 Q HN 0.520 nan 8.270 nan 0.000 0.426 421 K N 0.232 120.555 120.400 -0.129 0.000 2.097 421 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 421 K C 2.171 178.778 176.600 0.013 0.000 1.049 421 K CA 0.674 56.928 56.287 -0.055 0.000 0.933 421 K CB -0.023 32.456 32.500 -0.035 0.000 0.717 421 K HN 0.199 nan 8.250 nan 0.000 0.442 422 L N 0.215 121.481 121.223 0.071 0.000 2.093 422 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 422 L C 2.536 179.549 176.870 0.238 0.000 1.085 422 L CA 0.917 55.875 54.840 0.196 0.000 0.755 422 L CB -0.357 41.813 42.059 0.185 0.000 0.904 422 L HN 0.367 nan 8.230 nan 0.000 0.435 423 C N -0.241 119.166 119.300 0.179 0.000 2.429 423 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 423 C C 2.771 177.840 174.990 0.130 0.000 1.262 423 C CA 0.713 59.873 59.018 0.237 0.000 1.733 423 C CB -0.616 27.294 27.740 0.283 0.000 2.010 423 C HN 0.405 nan 8.230 nan 0.000 0.483 424 K N 0.544 120.973 120.400 0.049 0.000 2.097 424 K HA 0.020 4.340 4.320 -0.001 0.000 0.205 424 K C 1.635 178.219 176.600 -0.025 0.000 1.050 424 K CA 1.196 57.486 56.287 0.005 0.000 0.938 424 K CB -0.134 32.349 32.500 -0.029 0.000 0.718 424 K HN 0.490 nan 8.250 nan 0.000 0.442 425 I N -0.629 119.907 120.570 -0.055 0.000 2.406 425 I HA -0.186 3.983 4.170 -0.001 0.000 0.249 425 I C 1.397 177.340 176.117 -0.290 0.000 1.122 425 I CA 1.177 62.365 61.300 -0.186 0.000 1.431 425 I CB -0.060 37.779 38.000 -0.268 0.000 1.087 425 I HN 0.219 nan 8.210 nan 0.000 0.424 426 H N -0.481 118.589 119.070 0.000 0.000 2.595 426 H HA 0.187 4.742 4.556 -0.000 0.000 0.265 426 H C 0.635 175.932 175.328 -0.051 0.000 0.953 426 H CA 0.406 56.443 56.048 -0.018 0.000 1.197 426 H CB 0.479 30.234 29.762 -0.012 0.000 1.438 426 H HN 0.165 nan 8.280 nan 0.000 0.531 427 Q N 0.813 120.635 119.800 0.036 0.000 2.215 427 Q HA 0.124 4.464 4.340 -0.001 0.000 0.337 427 Q C -1.994 174.003 176.000 -0.005 0.000 0.887 427 Q CA -1.146 54.638 55.803 -0.031 0.000 1.134 427 Q CB 1.329 29.977 28.738 -0.150 0.000 1.303 427 Q HN 0.404 nan 8.270 nan 0.000 0.421 428 P HA -0.195 nan 4.420 nan 0.000 0.221 428 P C 0.374 177.675 177.300 0.001 0.000 1.141 428 P CA 1.426 64.523 63.100 -0.006 0.000 0.794 428 P CB 0.344 32.031 31.700 -0.022 0.000 0.764 429 E N -1.508 118.691 120.200 -0.000 0.000 2.476 429 E HA 0.039 4.388 4.350 -0.001 0.000 0.199 429 E C 0.621 177.229 176.600 0.013 0.000 1.021 429 E CA -0.095 56.307 56.400 0.004 0.000 0.907 429 E CB -0.148 29.551 29.700 -0.002 0.000 0.974 429 E HN 0.105 nan 8.360 nan 0.000 0.489 430 N N 1.577 120.288 118.700 0.019 0.000 2.976 430 N HA 0.130 4.869 4.740 -0.001 0.000 0.255 430 N C -2.194 173.365 175.510 0.081 0.000 1.312 430 N CA -2.400 50.675 53.050 0.041 0.000 0.897 430 N CB 0.862 39.364 38.487 0.025 0.000 1.184 430 N HN -0.199 nan 8.380 nan 0.000 0.497 431 P HA -0.071 nan 4.420 nan 0.000 0.229 431 P C 0.675 178.045 177.300 0.115 0.000 1.150 431 P CA 0.839 63.989 63.100 0.084 0.000 0.765 431 P CB 0.479 32.212 31.700 0.056 0.000 0.783 432 Q N -2.264 117.607 119.800 0.118 0.000 2.392 432 Q HA -0.016 4.324 4.340 -0.001 0.000 0.203 432 Q C 1.706 177.796 176.000 0.151 0.000 0.917 432 Q CA 0.442 56.315 55.803 0.116 0.000 0.939 432 Q CB -0.904 27.882 28.738 0.079 0.000 1.063 432 Q HN 0.305 nan 8.270 nan 0.000 0.516 433 H N -0.635 118.484 119.070 0.082 0.000 2.289 433 H HA -0.200 4.356 4.556 -0.001 0.000 0.294 433 H C 1.380 176.780 175.328 0.120 0.000 1.095 433 H CA 2.083 58.180 56.048 0.083 0.000 1.256 433 H CB -0.308 29.503 29.762 0.082 0.000 1.359 433 H HN 0.314 nan 8.280 nan 0.000 0.487 434 F N 0.742 120.677 119.950 -0.025 0.000 2.095 434 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 434 F C 2.577 178.330 175.800 -0.077 0.000 1.104 434 F CA 1.696 59.652 58.000 -0.074 0.000 1.232 434 F CB -1.137 37.861 39.000 -0.004 0.000 0.987 434 F HN 0.271 nan 8.300 nan 0.000 0.475 435 A N -0.620 122.172 122.820 -0.046 0.000 1.917 435 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 435 A C 2.363 179.851 177.584 -0.159 0.000 1.182 435 A CA 1.972 53.935 52.037 -0.123 0.000 0.633 435 A CB -1.713 17.288 19.000 0.001 0.000 0.819 435 A HN 0.574 nan 8.150 nan 0.000 0.448 436 C N -0.958 118.267 119.300 -0.125 0.000 2.432 436 C HA 0.060 4.519 4.460 -0.001 0.000 0.280 436 C C 2.564 177.450 174.990 -0.174 0.000 1.353 436 C CA 0.730 59.679 59.018 -0.115 0.000 1.766 436 C CB -1.499 26.202 27.740 -0.066 0.000 1.924 436 C HN 0.613 nan 8.230 nan 0.000 0.509 437 L N 0.229 121.281 121.223 -0.285 0.000 2.072 437 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 437 L C 2.485 179.213 176.870 -0.237 0.000 1.079 437 L CA 1.282 55.958 54.840 -0.273 0.000 0.752 437 L CB -0.499 41.367 42.059 -0.321 0.000 0.906 437 L HN 0.345 nan 8.230 nan 0.000 0.436 438 L N -0.489 120.521 121.223 -0.356 0.000 2.131 438 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 438 L C 2.603 179.393 176.870 -0.133 0.000 1.092 438 L CA 1.210 55.883 54.840 -0.278 0.000 0.759 438 L CB -1.172 40.670 42.059 -0.362 0.000 0.903 438 L HN 0.321 nan 8.230 nan 0.000 0.435 439 G N -0.226 108.510 108.800 -0.107 0.000 2.470 439 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 439 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 439 G C 1.752 176.666 174.900 0.024 0.000 1.121 439 G CA 0.178 45.255 45.100 -0.038 0.000 0.766 439 G HN 0.197 nan 8.290 nan 0.000 0.553 440 R N -0.141 120.383 120.500 0.039 0.000 2.119 440 R HA 0.213 4.553 4.340 -0.001 0.000 0.222 440 R C 2.499 178.889 176.300 0.151 0.000 1.088 440 R CA 0.088 56.295 56.100 0.178 0.000 0.984 440 R CB -0.701 29.699 30.300 0.168 0.000 0.884 440 R HN 0.374 nan 8.270 nan 0.000 0.447 441 L N 0.867 122.118 121.223 0.047 0.000 2.017 441 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 441 L C 2.559 179.434 176.870 0.008 0.000 1.073 441 L CA 2.026 56.884 54.840 0.030 0.000 0.745 441 L CB -0.830 41.222 42.059 -0.012 0.000 0.894 441 L HN 0.300 nan 8.230 nan 0.000 0.432 442 T N -3.607 110.939 114.554 -0.013 0.000 2.857 442 T HA -0.221 4.128 4.350 -0.001 0.000 0.266 442 T C 1.642 176.305 174.700 -0.061 0.000 1.048 442 T CA 1.157 63.234 62.100 -0.038 0.000 1.139 442 T CB -0.225 68.617 68.868 -0.043 0.000 0.874 442 T HN 0.335 nan 8.240 nan 0.000 0.455 443 E N 0.888 121.074 120.200 -0.023 0.000 2.110 443 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 443 E C 2.173 178.659 176.600 -0.190 0.000 0.988 443 E CA 0.717 57.076 56.400 -0.068 0.000 0.804 443 E CB -0.336 29.436 29.700 0.119 0.000 0.745 443 E HN 0.514 nan 8.360 nan 0.000 0.458 444 L N 0.563 121.723 121.223 -0.105 0.000 2.042 444 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 444 L C 2.718 179.544 176.870 -0.073 0.000 1.076 444 L CA 1.108 55.886 54.840 -0.103 0.000 0.749 444 L CB -0.318 41.736 42.059 -0.007 0.000 0.893 444 L HN 0.135 nan 8.230 nan 0.000 0.432 445 R N -0.441 120.006 120.500 -0.088 0.000 2.127 445 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 445 R C 2.279 178.477 176.300 -0.169 0.000 1.134 445 R CA 1.872 57.919 56.100 -0.088 0.000 0.975 445 R CB -1.084 29.173 30.300 -0.072 0.000 0.865 445 R HN 0.549 nan 8.270 nan 0.000 0.447 446 T N -1.668 112.702 114.554 -0.307 0.000 2.929 446 T HA -0.097 4.252 4.350 -0.001 0.000 0.271 446 T C 1.637 176.015 174.700 -0.536 0.000 1.085 446 T CA 0.834 62.664 62.100 -0.449 0.000 1.125 446 T CB -0.324 68.216 68.868 -0.547 0.000 0.874 446 T HN 0.058 nan 8.240 nan 0.000 0.494 447 F N 2.115 121.883 119.950 -0.302 0.000 2.604 447 F HA 0.209 4.736 4.527 -0.001 0.000 0.298 447 F C 2.322 178.014 175.800 -0.179 0.000 1.131 447 F CA -0.042 57.747 58.000 -0.353 0.000 1.457 447 F CB -0.614 37.813 39.000 -0.956 0.000 1.095 447 F HN 0.187 nan 8.300 nan 0.000 0.574 448 N N -0.584 118.108 118.700 -0.015 0.000 2.106 448 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 448 N C 2.119 177.629 175.510 -0.001 0.000 1.029 448 N CA 1.365 54.420 53.050 0.008 0.000 0.848 448 N CB -0.777 37.716 38.487 0.010 0.000 1.007 448 N HN 0.413 nan 8.380 nan 0.000 0.423 449 H N 0.784 119.780 119.070 -0.123 0.000 2.299 449 H HA -0.105 4.451 4.556 -0.001 0.000 0.302 449 H C 1.525 176.821 175.328 -0.053 0.000 1.078 449 H CA 1.418 57.394 56.048 -0.121 0.000 1.323 449 H CB -0.180 29.460 29.762 -0.204 0.000 1.381 449 H HN 0.248 nan 8.280 nan 0.000 0.498 450 H N 0.026 118.904 119.070 -0.320 0.000 2.289 450 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 450 H C 2.469 177.495 175.328 -0.504 0.000 1.091 450 H CA 1.867 57.750 56.048 -0.275 0.000 1.274 450 H CB -1.020 28.790 29.762 0.079 0.000 1.364 450 H HN 0.579 nan 8.280 nan 0.000 0.490 451 H N 0.414 119.355 119.070 -0.216 0.000 2.387 451 H HA -0.071 4.484 4.556 -0.000 0.000 0.299 451 H C 2.185 177.275 175.328 -0.396 0.000 1.099 451 H CA 1.763 57.614 56.048 -0.329 0.000 1.315 451 H CB -0.117 29.474 29.762 -0.285 0.000 1.380 451 H HN 0.371 nan 8.280 nan 0.000 0.513 452 A N 0.401 123.063 122.820 -0.264 0.000 1.902 452 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 452 A C 2.238 179.678 177.584 -0.241 0.000 1.181 452 A CA 1.838 53.742 52.037 -0.223 0.000 0.623 452 A CB -0.387 18.549 19.000 -0.106 0.000 0.818 452 A HN 0.640 nan 8.150 nan 0.000 0.443 453 E N -1.058 118.968 120.200 -0.291 0.000 2.107 453 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 453 E C 2.054 178.534 176.600 -0.201 0.000 0.982 453 E CA 0.919 57.222 56.400 -0.162 0.000 0.809 453 E CB -0.211 29.477 29.700 -0.020 0.000 0.756 453 E HN 0.619 nan 8.360 nan 0.000 0.459 454 M N 0.749 120.026 119.600 -0.537 0.000 2.117 454 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 454 M C 1.918 178.103 176.300 -0.192 0.000 1.065 454 M CA 1.543 56.584 55.300 -0.432 0.000 1.114 454 M CB -0.147 32.064 32.600 -0.648 0.000 1.361 454 M HN 0.155 nan 8.290 nan 0.000 0.408 455 L N -0.377 120.679 121.223 -0.278 0.000 2.007 455 L HA -0.218 4.122 4.340 -0.001 0.000 0.205 455 L C 2.685 179.551 176.870 -0.006 0.000 1.073 455 L CA 1.163 55.939 54.840 -0.107 0.000 0.744 455 L CB -0.813 41.089 42.059 -0.261 0.000 0.898 455 L HN 0.329 nan 8.230 nan 0.000 0.435 456 M N 0.743 120.313 119.600 -0.051 0.000 2.082 456 M HA -0.224 4.256 4.480 -0.001 0.000 0.258 456 M C 2.137 178.457 176.300 0.033 0.000 1.071 456 M CA 2.445 57.746 55.300 0.002 0.000 1.103 456 M CB -0.592 32.003 32.600 -0.008 0.000 1.307 456 M HN 0.222 nan 8.290 nan 0.000 0.409 457 S N -1.865 113.850 115.700 0.025 0.000 2.743 457 S HA 0.207 4.676 4.470 -0.001 0.000 0.230 457 S C 0.308 174.934 174.600 0.044 0.000 0.950 457 S CA 0.120 58.347 58.200 0.045 0.000 0.976 457 S CB -1.762 61.475 63.200 0.063 0.000 0.779 457 S HN 0.725 nan 8.310 nan 0.000 0.487 458 W N -0.184 121.144 121.300 0.046 0.000 1.402 458 W HA 0.710 5.369 4.660 -0.001 0.000 0.300 458 W C 0.165 176.715 176.519 0.052 0.000 0.853 458 W CA -0.722 56.632 57.345 0.015 0.000 2.057 458 W CB -0.855 28.586 29.460 -0.032 0.000 2.087 458 W HN 0.629 nan 8.180 nan 0.000 0.466 459 R N 1.047 121.601 120.500 0.089 0.000 2.612 459 R HA 0.786 5.126 4.340 -0.001 0.000 0.273 459 R C 0.019 176.326 176.300 0.013 0.000 1.376 459 R CA 1.198 57.415 56.100 0.195 0.000 1.171 459 R CB -0.290 30.112 30.300 0.169 0.000 1.151 459 R HN 2.570 nan 8.270 nan 0.000 0.560 464 K N 0.304 120.504 120.400 -0.333 0.000 2.450 464 K HA 0.185 4.504 4.320 -0.001 0.000 0.206 464 K C 0.088 176.737 176.600 0.081 0.000 1.148 464 K CA 0.309 56.529 56.287 -0.113 0.000 1.014 464 K CB 0.921 33.404 32.500 -0.028 0.000 0.966 464 K HN 0.018 nan 8.250 nan 0.000 0.566 465 F N 0.574 120.595 119.950 0.118 0.000 2.169 465 F HA -0.431 4.095 4.527 -0.000 0.000 0.314 465 F C 0.776 176.606 175.800 0.050 0.000 0.318 465 F CA 1.681 59.748 58.000 0.111 0.000 0.904 465 F CB -1.630 37.447 39.000 0.128 0.000 4.078 465 F HN 0.210 nan 8.300 nan 0.000 0.173 466 T N -2.614 112.105 114.554 0.275 0.000 2.883 466 T HA 0.592 4.941 4.350 -0.001 0.000 0.296 466 T C -2.301 172.438 174.700 0.064 0.000 1.117 466 T CA -0.987 61.180 62.100 0.111 0.000 1.006 466 T CB 2.665 71.566 68.868 0.056 0.000 1.191 466 T HN 0.218 nan 8.240 nan 0.000 0.508 467 P HA -0.053 nan 4.420 nan 0.000 0.216 467 P C 1.696 178.967 177.300 -0.049 0.000 1.150 467 P CA 0.429 63.527 63.100 -0.004 0.000 0.837 467 P CB -0.009 31.686 31.700 -0.009 0.000 0.786 468 L N -0.542 120.636 121.223 -0.075 0.000 2.046 468 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 468 L C 2.503 179.229 176.870 -0.240 0.000 1.077 468 L CA 1.669 56.427 54.840 -0.137 0.000 0.747 468 L CB -1.476 40.503 42.059 -0.134 0.000 0.896 468 L HN -0.160 nan 8.230 nan 0.000 0.432 469 L N -1.911 119.156 121.223 -0.260 0.000 2.056 469 L HA -0.260 4.079 4.340 -0.001 0.000 0.207 469 L C 2.617 179.292 176.870 -0.325 0.000 1.078 469 L CA 1.274 55.832 54.840 -0.470 0.000 0.749 469 L CB -0.859 41.030 42.059 -0.283 0.000 0.901 469 L HN 0.350 nan 8.230 nan 0.000 0.433 470 C N 0.358 119.574 119.300 -0.139 0.000 2.413 470 C HA -0.144 4.316 4.460 -0.001 0.000 0.277 470 C C 2.668 177.617 174.990 -0.069 0.000 1.265 470 C CA 0.873 59.849 59.018 -0.070 0.000 1.752 470 C CB -0.846 26.895 27.740 0.001 0.000 1.998 470 C HN 0.560 nan 8.230 nan 0.000 0.489 471 E N 1.707 121.845 120.200 -0.103 0.000 2.028 471 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 471 E C 2.006 178.538 176.600 -0.114 0.000 0.984 471 E CA 1.598 57.944 56.400 -0.091 0.000 0.800 471 E CB -0.581 29.066 29.700 -0.088 0.000 0.758 471 E HN 0.810 nan 8.360 nan 0.000 0.448 472 I N -1.908 118.526 120.570 -0.228 0.000 2.286 472 I HA -0.135 4.034 4.170 -0.001 0.000 0.248 472 I C 1.390 177.457 176.117 -0.085 0.000 1.115 472 I CA 1.210 62.355 61.300 -0.258 0.000 1.392 472 I CB -0.331 37.375 38.000 -0.491 0.000 1.065 472 I HN 0.017 nan 8.210 nan 0.000 0.418 473 W N 2.279 123.546 121.300 -0.055 0.000 3.102 473 W HA 0.255 4.915 4.660 -0.001 0.000 0.401 473 W C -0.019 176.463 176.519 -0.062 0.000 1.070 473 W CA -0.856 56.459 57.345 -0.050 0.000 1.921 473 W CB -1.010 28.410 29.460 -0.067 0.000 1.118 473 W HN 0.220 nan 8.180 nan 0.000 0.647 474 D N 0.937 121.404 120.400 0.111 0.000 2.740 474 D HA -0.151 4.488 4.640 -0.001 0.000 0.231 474 D C 0.365 176.694 176.300 0.048 0.000 1.194 474 D CA 0.756 54.789 54.000 0.054 0.000 0.673 474 D CB -1.175 39.655 40.800 0.049 0.000 0.995 474 D HN -0.070 nan 8.370 nan 0.000 0.411 475 V N 0.000 119.931 119.914 0.028 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 475 V CA 0.000 62.308 62.300 0.014 0.000 1.235 475 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556