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 1xb7_1_A DATA FIRST_RESID 282 DATA SEQUENCE LEVLFQGPVN ALVSHLLVVE PEKLYAMXXX XXXXXXXXAV ATLCDLFDRE DATA SEQUENCE IVVTISWAKS IPGFSSLSLS DQMSVLQSVW MEVLVLGVAQ RSLPLQDELA DATA SEQUENCE FAEDLVLDEE GARAAGLGEL GAALLQLVRR LQALRLEREE YVLLKALALA DATA SEQUENCE NSDSVHIEDA EAVEQLREAL HEALLEYEAG XXXXXXXXXR RRAGRLLLTL DATA SEQUENCE PLLRQTAGKV LAHFYGVKLE GKVPMHKLFL EMLEA 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 282 L HA 0.000 nan 4.340 nan 0.000 0.249 282 L C 0.000 176.725 176.870 -0.242 0.000 1.165 282 L CA 0.000 54.705 54.840 -0.226 0.000 0.813 282 L CB 0.000 41.932 42.059 -0.211 0.000 0.961 283 E N 0.574 120.694 120.200 -0.135 0.000 2.265 283 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 283 E C 1.895 178.457 176.600 -0.063 0.000 0.996 283 E CA 1.232 57.589 56.400 -0.072 0.000 0.832 283 E CB 0.235 29.968 29.700 0.056 0.000 0.756 283 E HN 0.256 nan 8.360 nan 0.000 0.491 284 V N 0.684 120.549 119.914 -0.082 0.000 2.720 284 V HA -0.194 3.926 4.120 -0.000 0.000 0.256 284 V C 1.611 177.654 176.094 -0.085 0.000 1.082 284 V CA 1.222 63.490 62.300 -0.054 0.000 1.101 284 V CB -0.204 31.587 31.823 -0.053 0.000 0.693 284 V HN 0.319 nan 8.190 nan 0.000 0.479 285 L N -1.243 119.857 121.223 -0.205 0.000 2.362 285 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 285 L C 2.044 178.806 176.870 -0.181 0.000 1.134 285 L CA 1.401 56.100 54.840 -0.235 0.000 0.807 285 L CB -0.508 41.335 42.059 -0.360 0.000 0.927 285 L HN 0.339 nan 8.230 nan 0.000 0.447 286 F N -0.736 119.208 119.950 -0.010 0.000 2.664 286 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 286 F C 2.443 178.243 175.800 0.001 0.000 1.125 286 F CA 0.176 58.177 58.000 0.001 0.000 1.444 286 F CB 0.182 39.183 39.000 0.001 0.000 1.114 286 F HN 0.064 nan 8.300 nan 0.000 0.576 287 Q N 0.061 119.949 119.800 0.146 0.000 2.259 287 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 287 Q C 1.719 177.753 176.000 0.056 0.000 0.938 287 Q CA 0.488 56.344 55.803 0.089 0.000 0.872 287 Q CB -0.024 28.750 28.738 0.060 0.000 0.971 287 Q HN 0.339 nan 8.270 nan 0.000 0.494 288 G N 1.215 110.039 108.800 0.039 0.000 2.516 288 G HA2 0.309 4.269 3.960 -0.000 0.000 0.276 288 G HA3 0.309 4.269 3.960 -0.000 0.000 0.276 288 G C -2.338 172.587 174.900 0.041 0.000 1.390 288 G CA -0.881 44.236 45.100 0.028 0.000 1.050 288 G HN 0.015 nan 8.290 nan 0.000 0.519 289 P HA 0.166 nan 4.420 nan 0.000 0.275 289 P C 0.893 178.228 177.300 0.058 0.000 1.228 289 P CA -0.597 62.529 63.100 0.043 0.000 0.786 289 P CB 1.509 33.229 31.700 0.033 0.000 0.927 290 V N 2.326 122.287 119.914 0.079 0.000 2.626 290 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 290 V C 2.024 178.188 176.094 0.116 0.000 1.067 290 V CA 2.164 64.530 62.300 0.110 0.000 1.081 290 V CB -1.144 30.767 31.823 0.147 0.000 0.686 290 V HN 0.681 nan 8.190 nan 0.000 0.468 291 N N 1.644 120.409 118.700 0.108 0.000 2.205 291 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 291 N C 1.760 177.316 175.510 0.078 0.000 1.015 291 N CA 2.119 55.234 53.050 0.109 0.000 0.862 291 N CB -0.559 37.980 38.487 0.088 0.000 0.986 291 N HN 0.502 nan 8.380 nan 0.000 0.429 292 A N 1.923 124.777 122.820 0.055 0.000 1.902 292 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 292 A C 2.444 180.053 177.584 0.042 0.000 1.181 292 A CA 0.934 52.993 52.037 0.038 0.000 0.623 292 A CB -0.773 18.234 19.000 0.012 0.000 0.818 292 A HN 0.356 nan 8.150 nan 0.000 0.443 293 L N -0.005 121.238 121.223 0.034 0.000 2.017 293 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 293 L C 2.438 179.344 176.870 0.060 0.000 1.073 293 L CA 1.839 56.693 54.840 0.023 0.000 0.745 293 L CB -0.397 41.673 42.059 0.018 0.000 0.894 293 L HN 0.274 nan 8.230 nan 0.000 0.432 294 V N 0.160 120.108 119.914 0.057 0.000 2.343 294 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 294 V C 2.869 178.980 176.094 0.029 0.000 1.051 294 V CA 1.799 64.113 62.300 0.024 0.000 1.036 294 V CB -0.595 31.240 31.823 0.020 0.000 0.654 294 V HN 0.690 nan 8.190 nan 0.000 0.451 295 S N -0.069 115.664 115.700 0.055 0.000 2.383 295 S HA -0.315 4.155 4.470 -0.000 0.000 0.227 295 S C 1.997 176.630 174.600 0.054 0.000 1.026 295 S CA 1.824 60.054 58.200 0.050 0.000 0.981 295 S CB -0.734 62.500 63.200 0.056 0.000 0.818 295 S HN 0.751 nan 8.310 nan 0.000 0.472 296 H N 1.917 120.979 119.070 -0.013 0.000 2.352 296 H HA 0.061 4.617 4.556 -0.000 0.000 0.299 296 H C 1.820 177.143 175.328 -0.008 0.000 1.097 296 H CA 2.093 58.127 56.048 -0.024 0.000 1.311 296 H CB -0.562 29.163 29.762 -0.062 0.000 1.377 296 H HN 0.405 nan 8.280 nan 0.000 0.504 297 L N -0.438 120.711 121.223 -0.124 0.000 2.093 297 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 297 L C 2.507 179.339 176.870 -0.064 0.000 1.085 297 L CA 0.855 55.623 54.840 -0.120 0.000 0.755 297 L CB -0.371 41.677 42.059 -0.017 0.000 0.904 297 L HN 0.294 nan 8.230 nan 0.000 0.435 298 L N -1.046 120.155 121.223 -0.037 0.000 2.083 298 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 298 L C 2.500 179.358 176.870 -0.020 0.000 1.083 298 L CA 0.768 55.605 54.840 -0.006 0.000 0.752 298 L CB -0.544 41.520 42.059 0.009 0.000 0.899 298 L HN 0.046 nan 8.230 nan 0.000 0.433 299 V N -0.129 119.751 119.914 -0.056 0.000 2.358 299 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 299 V C 2.203 178.260 176.094 -0.062 0.000 1.047 299 V CA 1.678 63.951 62.300 -0.046 0.000 1.035 299 V CB -0.114 31.693 31.823 -0.028 0.000 0.658 299 V HN 0.477 nan 8.190 nan 0.000 0.452 300 V N -2.252 117.574 119.914 -0.146 0.000 3.646 300 V HA 0.194 4.314 4.120 -0.000 0.000 0.277 300 V C 0.851 176.998 176.094 0.088 0.000 1.274 300 V CA 0.018 62.279 62.300 -0.065 0.000 1.164 300 V CB -0.592 31.116 31.823 -0.191 0.000 0.926 300 V HN 0.357 nan 8.190 nan 0.000 0.442 301 E N 2.731 122.968 120.200 0.061 0.000 2.558 301 E HA 0.177 4.527 4.350 -0.000 0.000 0.255 301 E C -2.169 174.451 176.600 0.034 0.000 0.968 301 E CA -1.262 55.171 56.400 0.056 0.000 0.939 301 E CB 0.714 30.440 29.700 0.044 0.000 0.921 301 E HN 0.439 nan 8.360 nan 0.000 0.477 302 P HA -0.001 nan 4.420 nan 0.000 0.269 302 P C -0.083 177.213 177.300 -0.005 0.000 1.209 302 P CA 0.163 63.264 63.100 0.003 0.000 0.776 302 P CB 0.608 32.286 31.700 -0.036 0.000 0.876 303 E N 1.835 122.041 120.200 0.010 0.000 2.371 303 E HA 0.106 4.456 4.350 -0.000 0.000 0.257 303 E C 0.076 176.672 176.600 -0.007 0.000 1.134 303 E CA -0.628 55.778 56.400 0.009 0.000 0.919 303 E CB 0.495 30.213 29.700 0.030 0.000 1.025 303 E HN 0.340 nan 8.360 nan 0.000 0.438 304 K N 1.223 121.609 120.400 -0.024 0.000 2.550 304 K HA -0.011 4.308 4.320 -0.000 0.000 0.280 304 K C -0.156 176.398 176.600 -0.078 0.000 0.987 304 K CA 0.100 56.334 56.287 -0.088 0.000 1.048 304 K CB 0.031 32.450 32.500 -0.136 0.000 0.879 304 K HN 0.197 nan 8.250 nan 0.000 0.491 305 L N 3.334 124.483 121.223 -0.123 0.000 2.334 305 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 305 L C -0.859 175.902 176.870 -0.181 0.000 1.014 305 L CA -0.628 54.181 54.840 -0.051 0.000 0.815 305 L CB 0.886 42.949 42.059 0.006 0.000 1.268 305 L HN 0.394 nan 8.230 nan 0.000 0.428 306 Y N 1.654 121.965 120.300 0.018 0.000 2.387 306 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 306 Y C 0.801 176.709 175.900 0.014 0.000 1.133 306 Y CA -0.058 58.052 58.100 0.017 0.000 1.152 306 Y CB 1.818 40.283 38.460 0.009 0.000 1.215 306 Y HN 0.676 nan 8.280 nan 0.000 0.466 307 A N 1.787 124.695 122.820 0.147 0.000 2.085 307 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 307 A C 0.253 177.871 177.584 0.055 0.000 1.191 307 A CA 0.217 52.296 52.037 0.069 0.000 0.799 307 A CB -0.248 18.771 19.000 0.032 0.000 0.877 307 A HN 0.894 nan 8.150 nan 0.000 0.473 321 V N -0.596 119.272 119.914 -0.076 0.000 2.825 321 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 321 V C 2.667 178.727 176.094 -0.058 0.000 1.068 321 V CA 1.708 63.962 62.300 -0.076 0.000 1.088 321 V CB -0.681 31.096 31.823 -0.076 0.000 0.733 321 V HN 0.647 nan 8.190 nan 0.000 0.468 322 A N 0.733 123.518 122.820 -0.059 0.000 2.070 322 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 322 A C 2.297 179.826 177.584 -0.092 0.000 1.159 322 A CA 2.181 54.180 52.037 -0.063 0.000 0.656 322 A CB -0.829 18.139 19.000 -0.053 0.000 0.800 322 A HN 0.511 nan 8.150 nan 0.000 0.453 323 T N 0.260 114.750 114.554 -0.106 0.000 2.770 323 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 323 T C 1.789 176.359 174.700 -0.217 0.000 1.039 323 T CA 1.289 63.315 62.100 -0.123 0.000 1.142 323 T CB -0.287 68.516 68.868 -0.109 0.000 0.868 323 T HN 0.378 nan 8.240 nan 0.000 0.435 324 L N 0.446 121.481 121.223 -0.313 0.000 2.093 324 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 324 L C 2.835 179.215 176.870 -0.817 0.000 1.085 324 L CA 0.762 55.212 54.840 -0.651 0.000 0.755 324 L CB -0.587 41.070 42.059 -0.671 0.000 0.904 324 L HN 0.386 nan 8.230 nan 0.000 0.435 325 C N -0.181 118.858 119.300 -0.435 0.000 2.425 325 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 325 C C 2.485 177.186 174.990 -0.481 0.000 1.280 325 C CA 1.217 59.916 59.018 -0.532 0.000 1.744 325 C CB -0.753 26.890 27.740 -0.162 0.000 1.989 325 C HN 0.609 nan 8.230 nan 0.000 0.491 326 D N 0.178 120.440 120.400 -0.229 0.000 2.117 326 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 326 D C 1.963 178.203 176.300 -0.100 0.000 0.982 326 D CA 0.870 54.836 54.000 -0.057 0.000 0.828 326 D CB -0.173 40.635 40.800 0.013 0.000 0.967 326 D HN 0.265 nan 8.370 nan 0.000 0.464 327 L N -0.398 120.735 121.223 -0.149 0.000 2.056 327 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 327 L C 1.921 178.845 176.870 0.090 0.000 1.078 327 L CA 1.575 56.389 54.840 -0.043 0.000 0.749 327 L CB -0.709 41.313 42.059 -0.060 0.000 0.901 327 L HN 0.208 nan 8.230 nan 0.000 0.433 328 F N -0.578 119.236 119.950 -0.226 0.000 2.259 328 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 328 F C 2.286 177.997 175.800 -0.148 0.000 1.088 328 F CA 0.708 58.593 58.000 -0.192 0.000 1.358 328 F CB -0.209 38.581 39.000 -0.351 0.000 1.040 328 F HN 0.279 nan 8.300 nan 0.000 0.505 329 D N 0.479 120.816 120.400 -0.104 0.000 2.097 329 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 329 D C 2.220 178.528 176.300 0.014 0.000 0.989 329 D CA 1.210 55.204 54.000 -0.010 0.000 0.827 329 D CB 0.025 40.828 40.800 0.006 0.000 0.966 329 D HN 0.026 nan 8.370 nan 0.000 0.456 330 R N -0.009 120.489 120.500 -0.003 0.000 2.148 330 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 330 R C 2.099 178.423 176.300 0.039 0.000 1.103 330 R CA 1.055 57.157 56.100 0.004 0.000 0.983 330 R CB -0.101 30.198 30.300 -0.001 0.000 0.874 330 R HN 0.408 nan 8.270 nan 0.000 0.451 331 E N 0.370 120.617 120.200 0.077 0.000 2.285 331 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 331 E C 1.834 178.484 176.600 0.082 0.000 0.997 331 E CA 0.519 56.966 56.400 0.078 0.000 0.845 331 E CB 0.080 29.838 29.700 0.098 0.000 0.782 331 E HN 0.319 nan 8.360 nan 0.000 0.491 332 I N 0.431 121.055 120.570 0.091 0.000 2.226 332 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 332 I C 2.227 178.367 176.117 0.039 0.000 1.100 332 I CA 0.741 62.072 61.300 0.053 0.000 1.374 332 I CB -0.172 37.790 38.000 -0.062 0.000 1.057 332 I HN -0.009 nan 8.210 nan 0.000 0.413 333 V N 0.276 120.207 119.914 0.029 0.000 2.295 333 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 333 V C 2.455 178.581 176.094 0.053 0.000 1.049 333 V CA 1.611 63.928 62.300 0.029 0.000 1.024 333 V CB -0.481 31.350 31.823 0.013 0.000 0.648 333 V HN 0.229 nan 8.190 nan 0.000 0.447 334 V N -0.039 119.908 119.914 0.055 0.000 2.287 334 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 334 V C 2.608 178.771 176.094 0.115 0.000 1.053 334 V CA 2.737 65.079 62.300 0.069 0.000 1.027 334 V CB -0.965 30.882 31.823 0.041 0.000 0.646 334 V HN 0.631 nan 8.190 nan 0.000 0.447 335 T N 0.100 114.716 114.554 0.104 0.000 2.746 335 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 335 T C 1.788 176.635 174.700 0.246 0.000 1.039 335 T CA 1.775 63.983 62.100 0.179 0.000 1.142 335 T CB -0.289 68.658 68.868 0.133 0.000 0.866 335 T HN 0.355 nan 8.240 nan 0.000 0.444 336 I N 1.770 122.425 120.570 0.142 0.000 2.179 336 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 336 I C 2.724 178.894 176.117 0.088 0.000 1.088 336 I CA 1.499 62.862 61.300 0.104 0.000 1.357 336 I CB -0.383 37.665 38.000 0.080 0.000 1.051 336 I HN 0.307 nan 8.210 nan 0.000 0.409 337 S N -0.441 115.320 115.700 0.102 0.000 2.453 337 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 337 S C 1.619 176.270 174.600 0.084 0.000 1.005 337 S CA 0.382 58.631 58.200 0.083 0.000 0.949 337 S CB -0.851 62.395 63.200 0.077 0.000 0.774 337 S HN 0.669 nan 8.310 nan 0.000 0.510 338 W N 2.948 124.214 121.300 -0.056 0.000 2.378 338 W HA 0.058 4.717 4.660 -0.000 0.000 0.313 338 W C 2.471 178.904 176.519 -0.142 0.000 1.197 338 W CA 1.338 58.631 57.345 -0.086 0.000 1.304 338 W CB -0.822 28.585 29.460 -0.088 0.000 1.148 338 W HN 0.288 nan 8.180 nan 0.000 0.494 339 A N 1.031 123.582 122.820 -0.448 0.000 1.903 339 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 339 A C 1.922 179.079 177.584 -0.712 0.000 1.191 339 A CA 2.595 54.023 52.037 -1.015 0.000 0.638 339 A CB -0.949 17.444 19.000 -1.011 0.000 0.823 339 A HN 0.458 nan 8.150 nan 0.000 0.451 340 K N -0.134 120.129 120.400 -0.228 0.000 2.147 340 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 340 K C 1.896 178.485 176.600 -0.020 0.000 1.049 340 K CA 1.373 57.688 56.287 0.046 0.000 0.936 340 K CB -0.128 32.425 32.500 0.089 0.000 0.722 340 K HN 0.402 nan 8.250 nan 0.000 0.446 341 S N 0.528 116.155 115.700 -0.121 0.000 2.603 341 S HA 0.072 4.542 4.470 -0.000 0.000 0.220 341 S C 0.452 174.999 174.600 -0.088 0.000 0.967 341 S CA 0.209 58.382 58.200 -0.045 0.000 0.920 341 S CB 0.044 63.218 63.200 -0.044 0.000 0.773 341 S HN 0.110 nan 8.310 nan 0.000 0.529 342 I N 3.628 124.009 120.570 -0.315 0.000 2.436 342 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 342 I C -2.502 173.575 176.117 -0.066 0.000 1.083 342 I CA -3.396 57.745 61.300 -0.265 0.000 1.372 342 I CB -0.322 37.390 38.000 -0.480 0.000 1.408 342 I HN -0.130 nan 8.210 nan 0.000 0.516 343 P HA 0.138 nan 4.420 nan 0.000 0.262 343 P C 0.954 178.346 177.300 0.155 0.000 1.182 343 P CA 0.760 63.765 63.100 -0.159 0.000 0.761 343 P CB 0.623 31.931 31.700 -0.653 0.000 0.795 344 G N 2.456 111.370 108.800 0.190 0.000 2.299 344 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.237 344 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.237 344 G C 0.908 175.903 174.900 0.158 0.000 1.027 344 G CA 0.279 45.527 45.100 0.247 0.000 0.619 344 G HN 0.495 nan 8.290 nan 0.000 0.513 345 F N 2.704 122.661 119.950 0.012 0.000 2.102 345 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 345 F C 2.604 178.393 175.800 -0.018 0.000 1.105 345 F CA 2.566 60.552 58.000 -0.023 0.000 1.239 345 F CB -0.342 38.607 39.000 -0.085 0.000 0.991 345 F HN 0.168 nan 8.300 nan 0.000 0.474 346 S N -0.462 115.246 115.700 0.013 0.000 2.500 346 S HA -0.153 4.316 4.470 -0.000 0.000 0.239 346 S C 2.079 176.616 174.600 -0.106 0.000 0.989 346 S CA 1.010 59.165 58.200 -0.076 0.000 0.951 346 S CB -0.703 62.513 63.200 0.027 0.000 0.759 346 S HN 0.603 nan 8.310 nan 0.000 0.523 347 S N 0.909 116.561 115.700 -0.079 0.000 2.527 347 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 347 S C 0.579 175.119 174.600 -0.100 0.000 0.985 347 S CA -0.194 57.968 58.200 -0.063 0.000 0.921 347 S CB -0.483 62.708 63.200 -0.015 0.000 0.772 347 S HN 0.355 nan 8.310 nan 0.000 0.529 348 L N 3.296 124.412 121.223 -0.179 0.000 2.461 348 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 348 L C 1.028 177.791 176.870 -0.178 0.000 1.197 348 L CA -0.434 54.290 54.840 -0.194 0.000 0.836 348 L CB 0.247 42.120 42.059 -0.309 0.000 1.105 348 L HN 0.363 nan 8.230 nan 0.000 0.477 349 S N 2.026 117.653 115.700 -0.120 0.000 2.558 349 S HA 0.033 4.503 4.470 -0.000 0.000 0.287 349 S C 1.175 175.706 174.600 -0.116 0.000 1.321 349 S CA -0.531 57.614 58.200 -0.092 0.000 1.048 349 S CB 0.558 63.724 63.200 -0.058 0.000 0.844 349 S HN 0.580 nan 8.310 nan 0.000 0.512 350 L N 2.321 123.493 121.223 -0.085 0.000 2.079 350 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 350 L C 3.055 179.895 176.870 -0.049 0.000 1.081 350 L CA 1.754 56.550 54.840 -0.073 0.000 0.752 350 L CB -0.877 41.160 42.059 -0.036 0.000 0.896 350 L HN 1.022 nan 8.230 nan 0.000 0.433 351 S N -1.426 114.256 115.700 -0.030 0.000 2.406 351 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 351 S C 1.546 176.148 174.600 0.004 0.000 1.020 351 S CA 1.022 59.222 58.200 -0.001 0.000 0.965 351 S CB -0.221 62.984 63.200 0.008 0.000 0.798 351 S HN 0.334 nan 8.310 nan 0.000 0.488 352 D N 1.673 122.057 120.400 -0.027 0.000 2.183 352 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 352 D C 2.246 178.513 176.300 -0.055 0.000 0.969 352 D CA 0.952 54.935 54.000 -0.029 0.000 0.842 352 D CB -0.387 40.383 40.800 -0.050 0.000 0.957 352 D HN 0.608 nan 8.370 nan 0.000 0.484 353 Q N -0.387 119.322 119.800 -0.151 0.000 2.124 353 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 353 Q C 2.211 178.272 176.000 0.101 0.000 0.977 353 Q CA 0.896 56.575 55.803 -0.208 0.000 0.850 353 Q CB -0.026 28.486 28.738 -0.378 0.000 0.901 353 Q HN 0.338 nan 8.270 nan 0.000 0.429 354 M N -0.222 119.415 119.600 0.061 0.000 2.099 354 M HA -0.150 4.329 4.480 -0.000 0.000 0.262 354 M C 2.285 178.645 176.300 0.100 0.000 1.067 354 M CA 1.251 56.605 55.300 0.090 0.000 1.124 354 M CB -0.029 32.607 32.600 0.059 0.000 1.353 354 M HN 0.084 nan 8.290 nan 0.000 0.410 355 S N 0.126 115.876 115.700 0.082 0.000 2.368 355 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 355 S C 1.941 176.589 174.600 0.080 0.000 1.030 355 S CA 1.220 59.459 58.200 0.065 0.000 0.999 355 S CB -0.464 62.780 63.200 0.072 0.000 0.844 355 S HN 0.233 nan 8.310 nan 0.000 0.459 356 V N 2.226 122.215 119.914 0.125 0.000 2.233 356 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 356 V C 2.252 178.467 176.094 0.202 0.000 1.050 356 V CA 1.736 64.138 62.300 0.171 0.000 1.010 356 V CB -0.720 31.263 31.823 0.267 0.000 0.637 356 V HN 0.405 nan 8.190 nan 0.000 0.444 357 L N 0.265 121.639 121.223 0.252 0.000 2.042 357 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 357 L C 2.748 179.791 176.870 0.287 0.000 1.076 357 L CA 2.077 57.069 54.840 0.253 0.000 0.749 357 L CB -0.614 41.586 42.059 0.235 0.000 0.893 357 L HN 0.574 nan 8.230 nan 0.000 0.432 358 Q N -0.851 119.078 119.800 0.215 0.000 2.435 358 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 358 Q C 1.834 178.022 176.000 0.313 0.000 0.956 358 Q CA 1.312 57.270 55.803 0.258 0.000 0.917 358 Q CB -0.075 28.724 28.738 0.102 0.000 0.997 358 Q HN 0.496 nan 8.270 nan 0.000 0.497 359 S N -0.040 115.769 115.700 0.182 0.000 2.502 359 S HA 0.048 4.518 4.470 -0.000 0.000 0.215 359 S C 1.625 176.246 174.600 0.035 0.000 1.009 359 S CA 0.227 58.474 58.200 0.078 0.000 0.908 359 S CB 0.511 63.717 63.200 0.010 0.000 0.801 359 S HN 0.373 nan 8.310 nan 0.000 0.505 360 V N -1.752 118.218 119.914 0.094 0.000 3.556 360 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 360 V C 2.151 178.245 176.094 0.000 0.000 1.422 360 V CA -0.150 62.161 62.300 0.019 0.000 1.038 360 V CB -1.100 30.762 31.823 0.065 0.000 0.850 360 V HN 0.684 nan 8.190 nan 0.000 0.437 361 W N 0.803 122.104 121.300 0.003 0.000 2.321 361 W HA -0.266 4.394 4.660 -0.000 0.000 0.306 361 W C 1.831 178.313 176.519 -0.061 0.000 1.217 361 W CA 1.860 59.199 57.345 -0.011 0.000 1.257 361 W CB -1.018 28.446 29.460 0.008 0.000 1.145 361 W HN 0.414 nan 8.180 nan 0.000 0.509 362 M N 1.882 120.885 119.600 -0.996 0.000 2.254 362 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 362 M C 2.044 178.069 176.300 -0.457 0.000 1.066 362 M CA 1.855 56.580 55.300 -0.960 0.000 1.123 362 M CB -0.691 31.164 32.600 -1.241 0.000 1.388 362 M HN 0.040 nan 8.290 nan 0.000 0.425 363 E N -1.009 118.995 120.200 -0.327 0.000 2.110 363 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 363 E C 1.898 178.402 176.600 -0.160 0.000 0.988 363 E CA 1.608 57.892 56.400 -0.193 0.000 0.804 363 E CB -0.222 29.401 29.700 -0.127 0.000 0.745 363 E HN 0.375 nan 8.360 nan 0.000 0.458 364 V N 1.447 121.273 119.914 -0.146 0.000 2.358 364 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 364 V C 2.263 178.237 176.094 -0.200 0.000 1.047 364 V CA 1.284 63.472 62.300 -0.187 0.000 1.035 364 V CB -0.425 31.279 31.823 -0.199 0.000 0.658 364 V HN 0.271 nan 8.190 nan 0.000 0.452 365 L N -0.386 120.729 121.223 -0.181 0.000 2.017 365 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 365 L C 2.525 179.280 176.870 -0.190 0.000 1.073 365 L CA 1.293 56.016 54.840 -0.195 0.000 0.745 365 L CB -0.850 41.039 42.059 -0.284 0.000 0.894 365 L HN 0.197 nan 8.230 nan 0.000 0.432 366 V N 0.037 119.828 119.914 -0.205 0.000 2.407 366 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 366 V C 2.398 178.426 176.094 -0.110 0.000 1.055 366 V CA 1.546 63.755 62.300 -0.151 0.000 1.049 366 V CB -0.360 31.376 31.823 -0.144 0.000 0.662 366 V HN 0.310 nan 8.190 nan 0.000 0.455 367 L N 1.058 122.226 121.223 -0.092 0.000 2.141 367 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 367 L C 2.285 179.185 176.870 0.050 0.000 1.094 367 L CA 2.183 57.014 54.840 -0.016 0.000 0.763 367 L CB -1.075 40.976 42.059 -0.014 0.000 0.908 367 L HN 0.265 nan 8.230 nan 0.000 0.437 368 G N -1.274 107.518 108.800 -0.013 0.000 2.402 368 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 368 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 368 G C 1.503 176.334 174.900 -0.115 0.000 1.162 368 G CA 0.941 46.024 45.100 -0.028 0.000 0.777 368 G HN 0.299 nan 8.290 nan 0.000 0.539 369 V N 1.599 121.435 119.914 -0.130 0.000 2.343 369 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 369 V C 3.306 179.271 176.094 -0.216 0.000 1.051 369 V CA 1.961 64.139 62.300 -0.203 0.000 1.036 369 V CB -0.855 30.800 31.823 -0.281 0.000 0.654 369 V HN 0.476 nan 8.190 nan 0.000 0.451 370 A N -0.213 122.508 122.820 -0.164 0.000 1.858 370 A HA -0.311 4.008 4.320 -0.000 0.000 0.216 370 A C 2.211 179.687 177.584 -0.180 0.000 1.190 370 A CA 2.224 54.172 52.037 -0.147 0.000 0.617 370 A CB -0.619 18.327 19.000 -0.090 0.000 0.827 370 A HN 0.532 nan 8.150 nan 0.000 0.443 371 Q N -0.066 119.584 119.800 -0.250 0.000 2.135 371 Q HA -0.137 4.202 4.340 -0.000 0.000 0.204 371 Q C 2.108 177.915 176.000 -0.322 0.000 0.981 371 Q CA 1.957 57.510 55.803 -0.418 0.000 0.856 371 Q CB -0.289 27.816 28.738 -1.054 0.000 0.902 371 Q HN 0.654 nan 8.270 nan 0.000 0.425 372 R N -0.853 119.485 120.500 -0.270 0.000 2.148 372 R HA 0.042 4.382 4.340 -0.000 0.000 0.227 372 R C 1.765 177.961 176.300 -0.173 0.000 1.103 372 R CA 1.241 57.216 56.100 -0.208 0.000 0.983 372 R CB 0.123 30.314 30.300 -0.182 0.000 0.874 372 R HN 0.160 nan 8.270 nan 0.000 0.451 373 S N 0.627 116.220 115.700 -0.178 0.000 2.575 373 S HA 0.143 4.612 4.470 -0.000 0.000 0.215 373 S C 1.721 176.248 174.600 -0.122 0.000 0.966 373 S CA -0.045 58.065 58.200 -0.151 0.000 0.911 373 S CB 0.202 63.297 63.200 -0.174 0.000 0.780 373 S HN 0.195 nan 8.310 nan 0.000 0.514 374 L N 1.812 122.957 121.223 -0.129 0.000 2.042 374 L HA -0.075 4.264 4.340 -0.000 0.000 0.210 374 L C -0.730 176.093 176.870 -0.079 0.000 1.076 374 L CA 1.393 56.172 54.840 -0.102 0.000 0.749 374 L CB -1.779 40.212 42.059 -0.113 0.000 0.893 374 L HN 0.228 nan 8.230 nan 0.000 0.432 375 P HA -0.011 nan 4.420 nan 0.000 0.233 375 P C 0.546 177.815 177.300 -0.051 0.000 1.167 375 P CA 0.883 63.947 63.100 -0.060 0.000 0.770 375 P CB 0.118 31.782 31.700 -0.061 0.000 0.837 376 L N -0.815 120.373 121.223 -0.058 0.000 2.488 376 L HA 0.446 4.786 4.340 -0.000 0.000 0.249 376 L C 0.603 177.447 176.870 -0.042 0.000 1.151 376 L CA -0.836 53.975 54.840 -0.048 0.000 0.806 376 L CB 0.081 42.107 42.059 -0.054 0.000 1.261 376 L HN -0.169 nan 8.230 nan 0.000 0.484 377 Q N -0.006 119.774 119.800 -0.033 0.000 2.274 377 Q HA 0.174 4.514 4.340 -0.000 0.000 0.268 377 Q C -1.318 174.668 176.000 -0.023 0.000 1.015 377 Q CA -0.494 55.292 55.803 -0.027 0.000 0.775 377 Q CB 1.366 30.092 28.738 -0.021 0.000 1.256 377 Q HN 0.648 nan 8.270 nan 0.000 0.442 378 D N 2.388 122.774 120.400 -0.024 0.000 2.811 378 D HA -0.194 4.445 4.640 -0.000 0.000 0.231 378 D C -0.972 175.318 176.300 -0.016 0.000 1.157 378 D CA 1.516 55.505 54.000 -0.018 0.000 0.716 378 D CB -0.493 40.301 40.800 -0.009 0.000 1.077 378 D HN 0.719 nan 8.370 nan 0.000 0.428 379 E N -0.535 119.647 120.200 -0.029 0.000 2.340 379 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 379 E C -0.253 176.303 176.600 -0.073 0.000 0.891 379 E CA -0.812 55.571 56.400 -0.029 0.000 0.757 379 E CB 2.082 31.769 29.700 -0.021 0.000 1.231 379 E HN -0.030 nan 8.360 nan 0.000 0.439 380 L N 1.679 122.847 121.223 -0.092 0.000 2.316 380 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 380 L C -0.212 176.493 176.870 -0.274 0.000 1.006 380 L CA -0.789 53.894 54.840 -0.261 0.000 0.836 380 L CB 1.536 43.350 42.059 -0.408 0.000 1.221 380 L HN 0.604 nan 8.230 nan 0.000 0.418 381 A N 3.181 125.850 122.820 -0.252 0.000 2.915 381 A HA 0.285 4.605 4.320 -0.000 0.000 0.292 381 A C 0.764 178.239 177.584 -0.182 0.000 1.632 381 A CA -0.177 51.767 52.037 -0.154 0.000 1.337 381 A CB -0.652 18.272 19.000 -0.128 0.000 1.111 381 A HN 0.741 nan 8.150 nan 0.000 0.569 382 F N 1.490 121.443 119.950 0.006 0.000 2.216 382 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 382 F C 1.541 177.345 175.800 0.007 0.000 1.085 382 F CA 1.752 59.778 58.000 0.043 0.000 1.326 382 F CB 0.169 39.215 39.000 0.077 0.000 1.027 382 F HN 0.577 nan 8.300 nan 0.000 0.497 383 A N -1.174 121.724 122.820 0.130 0.000 2.599 383 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 383 A C 0.625 178.148 177.584 -0.102 0.000 1.101 383 A CA -0.531 51.501 52.037 -0.009 0.000 0.674 383 A CB 0.463 19.467 19.000 0.008 0.000 1.277 383 A HN -0.051 nan 8.150 nan 0.000 0.419 384 E N 0.300 120.334 120.200 -0.276 0.000 2.130 384 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 384 E C 0.756 177.275 176.600 -0.136 0.000 0.998 384 E CA 2.457 58.663 56.400 -0.323 0.000 0.806 384 E CB 0.065 29.297 29.700 -0.780 0.000 0.738 384 E HN 0.656 nan 8.360 nan 0.000 0.459 385 D N -1.176 119.184 120.400 -0.067 0.000 2.462 385 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 385 D C -0.305 176.031 176.300 0.061 0.000 1.173 385 D CA -0.286 53.756 54.000 0.071 0.000 0.831 385 D CB 0.109 41.035 40.800 0.210 0.000 1.001 385 D HN 0.121 nan 8.370 nan 0.000 0.499 386 L N 1.019 122.274 121.223 0.053 0.000 2.470 386 L HA 0.360 4.700 4.340 -0.000 0.000 0.256 386 L C -1.555 175.400 176.870 0.141 0.000 1.357 386 L CA -0.722 54.172 54.840 0.090 0.000 0.902 386 L CB 1.407 43.521 42.059 0.091 0.000 1.121 386 L HN -0.178 nan 8.230 nan 0.000 0.507 387 V N 4.096 124.067 119.914 0.096 0.000 2.472 387 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 387 V C -0.065 176.095 176.094 0.109 0.000 1.037 387 V CA -0.459 61.893 62.300 0.087 0.000 0.908 387 V CB 1.832 33.673 31.823 0.030 0.000 0.985 387 V HN 0.450 nan 8.190 nan 0.000 0.454 388 L N 4.474 125.779 121.223 0.137 0.000 2.470 388 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 388 L C -0.596 176.332 176.870 0.098 0.000 0.964 388 L CA -0.739 54.185 54.840 0.140 0.000 0.839 388 L CB 2.370 44.576 42.059 0.244 0.000 1.276 388 L HN 0.760 nan 8.230 nan 0.000 0.403 389 D N 1.461 121.898 120.400 0.062 0.000 2.433 389 D HA -0.005 4.634 4.640 -0.000 0.000 0.255 389 D C 0.664 176.995 176.300 0.052 0.000 1.226 389 D CA -0.420 53.605 54.000 0.042 0.000 1.015 389 D CB 1.077 41.891 40.800 0.024 0.000 1.091 389 D HN 0.613 nan 8.370 nan 0.000 0.527 390 E N -0.353 119.868 120.200 0.035 0.000 2.085 390 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 390 E C 1.705 178.321 176.600 0.026 0.000 0.994 390 E CA 1.295 57.715 56.400 0.033 0.000 0.801 390 E CB 0.119 29.830 29.700 0.018 0.000 0.743 390 E HN 0.501 nan 8.360 nan 0.000 0.453 391 E N -0.689 119.523 120.200 0.020 0.000 2.051 391 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 391 E C 2.084 178.694 176.600 0.016 0.000 0.991 391 E CA 0.877 57.285 56.400 0.014 0.000 0.799 391 E CB -0.285 29.422 29.700 0.010 0.000 0.748 391 E HN 0.390 nan 8.360 nan 0.000 0.449 392 G N 0.819 109.633 108.800 0.025 0.000 2.475 392 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 392 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 392 G C 1.550 176.464 174.900 0.023 0.000 1.125 392 G CA 0.961 46.077 45.100 0.026 0.000 0.755 392 G HN 0.350 nan 8.290 nan 0.000 0.565 393 A N 0.122 122.965 122.820 0.038 0.000 2.030 393 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 393 A C 2.419 179.997 177.584 -0.011 0.000 1.164 393 A CA 0.680 52.736 52.037 0.032 0.000 0.697 393 A CB -0.154 18.907 19.000 0.100 0.000 0.827 393 A HN 0.235 nan 8.150 nan 0.000 0.457 394 R N -0.088 120.408 120.500 -0.007 0.000 2.081 394 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 394 R C 2.344 178.632 176.300 -0.020 0.000 1.131 394 R CA 1.398 57.487 56.100 -0.018 0.000 0.960 394 R CB -0.596 29.699 30.300 -0.008 0.000 0.856 394 R HN 0.495 nan 8.270 nan 0.000 0.436 395 A N 1.035 123.846 122.820 -0.015 0.000 2.015 395 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 395 A C 2.010 179.577 177.584 -0.028 0.000 1.163 395 A CA 1.366 53.393 52.037 -0.016 0.000 0.646 395 A CB -0.178 18.817 19.000 -0.010 0.000 0.806 395 A HN 0.334 nan 8.150 nan 0.000 0.448 396 A N -1.080 121.715 122.820 -0.040 0.000 2.327 396 A HA 0.439 4.758 4.320 -0.000 0.000 0.228 396 A C 1.473 179.017 177.584 -0.067 0.000 1.275 396 A CA 0.824 52.823 52.037 -0.064 0.000 0.875 396 A CB -1.274 17.668 19.000 -0.097 0.000 0.925 396 A HN 1.831 nan 8.150 nan 0.000 0.493 397 G N -0.613 108.160 108.800 -0.045 0.000 2.272 397 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 397 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 397 G C 0.385 175.285 174.900 -0.000 0.000 1.067 397 G CA 0.452 45.542 45.100 -0.018 0.000 0.902 397 G HN 0.581 nan 8.290 nan 0.000 0.500 398 L N -0.568 120.580 121.223 -0.126 0.000 2.693 398 L HA 0.366 4.706 4.340 -0.000 0.000 0.235 398 L C 2.175 178.758 176.870 -0.477 0.000 1.127 398 L CA 0.176 54.775 54.840 -0.400 0.000 0.914 398 L CB -0.433 41.501 42.059 -0.208 0.000 1.193 398 L HN 0.890 nan 8.230 nan 0.000 0.502 399 G N 2.052 110.739 108.800 -0.189 0.000 2.634 399 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.309 399 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.309 399 G C 0.496 175.342 174.900 -0.090 0.000 1.265 399 G CA 0.716 45.756 45.100 -0.100 0.000 0.998 399 G HN 0.491 nan 8.290 nan 0.000 0.551 400 E N 0.796 120.957 120.200 -0.066 0.000 2.463 400 E HA 0.321 4.671 4.350 -0.000 0.000 0.191 400 E C 2.410 178.994 176.600 -0.026 0.000 1.083 400 E CA -0.128 56.254 56.400 -0.030 0.000 0.872 400 E CB 0.027 29.723 29.700 -0.007 0.000 0.966 400 E HN 0.435 nan 8.360 nan 0.000 0.491 401 L N 0.173 121.359 121.223 -0.062 0.000 2.093 401 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 401 L C 2.434 179.340 176.870 0.060 0.000 1.085 401 L CA 1.139 55.978 54.840 -0.001 0.000 0.755 401 L CB -0.583 41.470 42.059 -0.009 0.000 0.904 401 L HN 0.335 nan 8.230 nan 0.000 0.435 402 G N -0.176 108.662 108.800 0.064 0.000 2.440 402 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 402 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 402 G C 1.759 176.682 174.900 0.038 0.000 1.154 402 G CA 0.885 46.035 45.100 0.084 0.000 0.767 402 G HN 0.477 nan 8.290 nan 0.000 0.552 403 A N 1.081 123.914 122.820 0.022 0.000 1.902 403 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 403 A C 2.821 180.409 177.584 0.007 0.000 1.181 403 A CA 2.276 54.319 52.037 0.010 0.000 0.623 403 A CB -0.762 18.241 19.000 0.006 0.000 0.818 403 A HN 0.793 nan 8.150 nan 0.000 0.443 404 A N -0.319 122.509 122.820 0.013 0.000 1.877 404 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 404 A C 2.162 179.748 177.584 0.003 0.000 1.186 404 A CA 1.482 53.525 52.037 0.010 0.000 0.620 404 A CB -0.625 18.386 19.000 0.020 0.000 0.822 404 A HN 0.454 nan 8.150 nan 0.000 0.443 405 L N -0.700 120.530 121.223 0.011 0.000 2.083 405 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 405 L C 2.458 179.305 176.870 -0.039 0.000 1.083 405 L CA 0.982 55.813 54.840 -0.015 0.000 0.752 405 L CB -0.389 41.663 42.059 -0.011 0.000 0.899 405 L HN 0.365 nan 8.230 nan 0.000 0.433 406 L N -1.109 120.097 121.223 -0.027 0.000 2.156 406 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 406 L C 2.621 179.474 176.870 -0.028 0.000 1.095 406 L CA 0.800 55.620 54.840 -0.034 0.000 0.770 406 L CB -0.420 41.625 42.059 -0.023 0.000 0.914 406 L HN 0.336 nan 8.230 nan 0.000 0.439 407 Q N 0.359 120.147 119.800 -0.019 0.000 2.096 407 Q HA -0.256 4.083 4.340 -0.000 0.000 0.204 407 Q C 2.388 178.375 176.000 -0.022 0.000 0.982 407 Q CA 1.624 57.416 55.803 -0.017 0.000 0.850 407 Q CB -0.047 28.684 28.738 -0.011 0.000 0.901 407 Q HN 0.511 nan 8.270 nan 0.000 0.422 408 L N -0.016 121.191 121.223 -0.027 0.000 2.017 408 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 408 L C 2.292 179.140 176.870 -0.036 0.000 1.073 408 L CA 1.203 56.024 54.840 -0.031 0.000 0.745 408 L CB -0.358 41.679 42.059 -0.038 0.000 0.894 408 L HN 0.189 nan 8.230 nan 0.000 0.432 409 V N 0.174 120.059 119.914 -0.048 0.000 2.332 409 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 409 V C 2.661 178.729 176.094 -0.043 0.000 1.055 409 V CA 1.882 64.147 62.300 -0.058 0.000 1.038 409 V CB -0.679 31.099 31.823 -0.075 0.000 0.651 409 V HN 0.474 nan 8.190 nan 0.000 0.450 410 R N -0.392 120.087 120.500 -0.034 0.000 2.092 410 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 410 R C 2.487 178.775 176.300 -0.020 0.000 1.119 410 R CA 1.522 57.606 56.100 -0.026 0.000 0.970 410 R CB -0.358 29.930 30.300 -0.020 0.000 0.864 410 R HN 0.335 nan 8.270 nan 0.000 0.440 411 R N 1.165 121.655 120.500 -0.018 0.000 2.096 411 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 411 R C 1.963 178.256 176.300 -0.011 0.000 1.127 411 R CA 1.280 57.372 56.100 -0.013 0.000 0.968 411 R CB -0.312 29.981 30.300 -0.012 0.000 0.861 411 R HN 0.180 nan 8.270 nan 0.000 0.440 412 L N -0.343 120.870 121.223 -0.016 0.000 2.179 412 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 412 L C 2.471 179.332 176.870 -0.015 0.000 1.096 412 L CA 0.963 55.796 54.840 -0.012 0.000 0.779 412 L CB -0.344 41.706 42.059 -0.016 0.000 0.922 412 L HN 0.274 nan 8.230 nan 0.000 0.443 413 Q N 0.074 119.860 119.800 -0.024 0.000 2.050 413 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 413 Q C 2.480 178.472 176.000 -0.013 0.000 0.980 413 Q CA 1.724 57.513 55.803 -0.024 0.000 0.840 413 Q CB -0.277 28.444 28.738 -0.028 0.000 0.898 413 Q HN 0.551 nan 8.270 nan 0.000 0.424 414 A N 0.690 123.504 122.820 -0.010 0.000 1.997 414 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 414 A C 1.935 179.519 177.584 0.001 0.000 1.172 414 A CA 1.296 53.331 52.037 -0.004 0.000 0.645 414 A CB -0.644 18.354 19.000 -0.003 0.000 0.813 414 A HN 0.349 nan 8.150 nan 0.000 0.454 415 L N -2.232 118.993 121.223 0.004 0.000 2.341 415 L HA 0.009 4.349 4.340 -0.000 0.000 0.214 415 L C 0.422 177.300 176.870 0.014 0.000 1.115 415 L CA 0.176 55.024 54.840 0.012 0.000 0.820 415 L CB -0.178 41.892 42.059 0.018 0.000 0.944 415 L HN 0.392 nan 8.230 nan 0.000 0.452 416 R N 0.355 120.858 120.500 0.006 0.000 3.332 416 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 416 R C -0.218 176.091 176.300 0.016 0.000 1.053 416 R CA 0.156 56.259 56.100 0.006 0.000 0.705 416 R CB -2.466 27.840 30.300 0.009 0.000 1.166 416 R HN 0.145 nan 8.270 nan 0.000 0.427 417 L N 1.873 123.104 121.223 0.014 0.000 2.601 417 L HA -0.064 4.276 4.340 -0.000 0.000 0.277 417 L C 0.949 177.835 176.870 0.026 0.000 1.219 417 L CA 1.252 56.110 54.840 0.030 0.000 0.915 417 L CB 0.346 42.422 42.059 0.029 0.000 1.160 417 L HN 0.145 nan 8.230 nan 0.000 0.494 418 E N 3.493 123.725 120.200 0.052 0.000 2.345 418 E HA 0.127 4.477 4.350 -0.000 0.000 0.259 418 E C 0.656 177.286 176.600 0.050 0.000 1.117 418 E CA -0.445 55.985 56.400 0.051 0.000 0.913 418 E CB 0.802 30.558 29.700 0.093 0.000 1.057 418 E HN 0.528 nan 8.360 nan 0.000 0.432 419 R N 1.114 121.635 120.500 0.036 0.000 2.090 419 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 419 R C 1.397 177.738 176.300 0.069 0.000 1.110 419 R CA 1.573 57.706 56.100 0.055 0.000 0.973 419 R CB 0.114 30.427 30.300 0.021 0.000 0.869 419 R HN 0.483 nan 8.270 nan 0.000 0.440 420 E N 0.400 120.586 120.200 -0.024 0.000 2.077 420 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 420 E C 1.750 178.178 176.600 -0.287 0.000 0.989 420 E CA 1.673 57.953 56.400 -0.201 0.000 0.800 420 E CB 0.030 29.522 29.700 -0.348 0.000 0.746 420 E HN 0.463 nan 8.360 nan 0.000 0.452 421 E N -0.448 119.652 120.200 -0.167 0.000 2.047 421 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 421 E C 1.879 178.473 176.600 -0.009 0.000 0.987 421 E CA 0.912 57.256 56.400 -0.093 0.000 0.799 421 E CB -0.239 29.482 29.700 0.035 0.000 0.752 421 E HN 0.315 nan 8.360 nan 0.000 0.449 422 Y N 1.792 122.048 120.300 -0.073 0.000 2.114 422 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 422 Y C 2.222 178.093 175.900 -0.049 0.000 1.165 422 Y CA 1.860 59.924 58.100 -0.060 0.000 1.148 422 Y CB -0.478 37.941 38.460 -0.067 0.000 0.972 422 Y HN -0.027 nan 8.280 nan 0.000 0.504 423 V N -1.378 118.398 119.914 -0.231 0.000 2.548 423 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 423 V C 2.151 178.154 176.094 -0.152 0.000 1.055 423 V CA 1.809 63.933 62.300 -0.294 0.000 1.065 423 V CB -1.054 30.718 31.823 -0.085 0.000 0.681 423 V HN 0.464 nan 8.190 nan 0.000 0.462 424 L N -0.717 120.435 121.223 -0.119 0.000 2.056 424 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 424 L C 2.536 179.387 176.870 -0.031 0.000 1.078 424 L CA 1.496 56.305 54.840 -0.051 0.000 0.749 424 L CB -0.588 41.432 42.059 -0.066 0.000 0.901 424 L HN 0.357 nan 8.230 nan 0.000 0.433 425 L N 0.303 121.486 121.223 -0.067 0.000 2.017 425 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 425 L C 2.569 179.397 176.870 -0.070 0.000 1.073 425 L CA 1.810 56.623 54.840 -0.045 0.000 0.745 425 L CB -0.552 41.490 42.059 -0.028 0.000 0.894 425 L HN 0.136 nan 8.230 nan 0.000 0.432 426 K N -0.781 119.505 120.400 -0.190 0.000 2.032 426 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 426 K C 1.992 178.663 176.600 0.119 0.000 1.048 426 K CA 1.509 57.692 56.287 -0.174 0.000 0.927 426 K CB -0.279 31.913 32.500 -0.514 0.000 0.712 426 K HN 0.423 nan 8.250 nan 0.000 0.441 427 A N 0.909 123.835 122.820 0.177 0.000 1.933 427 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 427 A C 2.024 179.671 177.584 0.106 0.000 1.175 427 A CA 1.302 53.451 52.037 0.186 0.000 0.628 427 A CB -0.587 18.475 19.000 0.103 0.000 0.814 427 A HN 0.378 nan 8.150 nan 0.000 0.444 428 L N -0.300 120.967 121.223 0.073 0.000 2.056 428 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 428 L C 2.691 179.585 176.870 0.041 0.000 1.078 428 L CA 1.994 56.867 54.840 0.055 0.000 0.749 428 L CB -0.917 41.170 42.059 0.046 0.000 0.901 428 L HN 0.349 nan 8.230 nan 0.000 0.433 429 A N -0.653 122.188 122.820 0.035 0.000 1.902 429 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 429 A C 2.252 179.869 177.584 0.055 0.000 1.181 429 A CA 1.853 53.905 52.037 0.024 0.000 0.623 429 A CB -1.028 17.972 19.000 -0.000 0.000 0.818 429 A HN 0.479 nan 8.150 nan 0.000 0.443 430 L N -0.151 121.138 121.223 0.109 0.000 2.013 430 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 430 L C 2.457 179.387 176.870 0.100 0.000 1.073 430 L CA 2.525 57.440 54.840 0.124 0.000 0.753 430 L CB -0.549 41.587 42.059 0.128 0.000 0.890 430 L HN 0.316 nan 8.230 nan 0.000 0.432 431 A N -1.413 121.457 122.820 0.084 0.000 2.208 431 A HA -0.028 4.291 4.320 -0.000 0.000 0.209 431 A C 1.664 179.277 177.584 0.049 0.000 1.161 431 A CA 0.853 52.939 52.037 0.081 0.000 0.782 431 A CB -0.755 18.289 19.000 0.073 0.000 0.816 431 A HN 0.566 nan 8.150 nan 0.000 0.477 432 N N -0.469 118.251 118.700 0.034 0.000 2.327 432 N HA 0.055 4.795 4.740 -0.000 0.000 0.231 432 N C 1.287 176.805 175.510 0.012 0.000 1.130 432 N CA 0.689 53.744 53.050 0.009 0.000 0.845 432 N CB -0.263 38.217 38.487 -0.011 0.000 1.073 432 N HN 0.252 nan 8.380 nan 0.000 0.496 433 S N 0.791 116.510 115.700 0.032 0.000 2.359 433 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 433 S C 0.227 174.835 174.600 0.013 0.000 1.039 433 S CA 1.767 59.986 58.200 0.032 0.000 1.042 433 S CB -0.187 63.050 63.200 0.060 0.000 0.915 433 S HN 0.524 nan 8.310 nan 0.000 0.439 434 D N 0.474 120.882 120.400 0.013 0.000 2.981 434 D HA -0.119 4.521 4.640 -0.000 0.000 0.223 434 D C -0.045 176.258 176.300 0.004 0.000 1.151 434 D CA 0.962 54.966 54.000 0.006 0.000 0.827 434 D CB -1.949 38.849 40.800 -0.004 0.000 1.101 434 D HN 0.448 nan 8.370 nan 0.000 0.426 435 S N -0.281 115.423 115.700 0.006 0.000 2.549 435 S HA 0.171 4.641 4.470 -0.000 0.000 0.286 435 S C 1.829 176.448 174.600 0.033 0.000 1.314 435 S CA -0.232 57.959 58.200 -0.014 0.000 1.062 435 S CB 1.330 64.516 63.200 -0.024 0.000 0.865 435 S HN 0.099 nan 8.310 nan 0.000 0.498 436 V N 5.106 125.053 119.914 0.055 0.000 2.594 436 V HA -0.109 4.011 4.120 -0.000 0.000 0.253 436 V C 1.406 177.675 176.094 0.290 0.000 1.069 436 V CA 1.605 64.004 62.300 0.167 0.000 1.082 436 V CB -1.090 30.861 31.823 0.214 0.000 0.680 436 V HN 0.861 nan 8.190 nan 0.000 0.469 437 H N -1.003 118.077 119.070 0.017 0.000 2.533 437 H HA 0.383 4.938 4.556 -0.000 0.000 0.271 437 H C 0.575 175.910 175.328 0.012 0.000 1.000 437 H CA -0.924 55.133 56.048 0.015 0.000 1.149 437 H CB -0.608 29.166 29.762 0.021 0.000 1.375 437 H HN 0.352 nan 8.280 nan 0.000 0.582 438 I N 1.342 121.987 120.570 0.124 0.000 2.529 438 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 438 I C 1.184 177.327 176.117 0.044 0.000 1.082 438 I CA 0.068 61.409 61.300 0.068 0.000 1.406 438 I CB 1.224 39.252 38.000 0.047 0.000 1.405 438 I HN 0.129 nan 8.210 nan 0.000 0.548 439 E N 2.789 123.005 120.200 0.026 0.000 2.094 439 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 439 E C 0.124 176.726 176.600 0.003 0.000 0.950 439 E CA 0.683 57.090 56.400 0.011 0.000 0.842 439 E CB 0.009 29.711 29.700 0.003 0.000 0.816 439 E HN 0.487 nan 8.360 nan 0.000 0.465 440 D N 0.814 121.213 120.400 -0.003 0.000 2.563 440 D HA 0.278 4.918 4.640 -0.000 0.000 0.222 440 D C 0.724 177.022 176.300 -0.005 0.000 1.145 440 D CA -0.097 53.898 54.000 -0.008 0.000 1.001 440 D CB 0.592 41.382 40.800 -0.016 0.000 1.049 440 D HN 0.030 nan 8.370 nan 0.000 0.515 441 A N 2.995 125.816 122.820 0.001 0.000 1.917 441 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 441 A C 1.978 179.561 177.584 -0.003 0.000 1.182 441 A CA 1.362 53.401 52.037 0.002 0.000 0.633 441 A CB -0.334 18.669 19.000 0.004 0.000 0.819 441 A HN 0.596 nan 8.150 nan 0.000 0.448 442 E N -0.439 119.757 120.200 -0.006 0.000 2.110 442 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 442 E C 2.182 178.774 176.600 -0.014 0.000 0.988 442 E CA 0.966 57.360 56.400 -0.010 0.000 0.804 442 E CB -0.212 29.482 29.700 -0.010 0.000 0.745 442 E HN 0.592 nan 8.360 nan 0.000 0.458 443 A N 0.287 123.098 122.820 -0.015 0.000 1.898 443 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 443 A C 2.369 179.944 177.584 -0.016 0.000 1.181 443 A CA 1.154 53.179 52.037 -0.019 0.000 0.620 443 A CB -0.517 18.468 19.000 -0.026 0.000 0.819 443 A HN 0.198 nan 8.150 nan 0.000 0.442 444 V N 0.099 120.008 119.914 -0.008 0.000 2.343 444 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 444 V C 2.506 178.601 176.094 0.002 0.000 1.051 444 V CA 2.274 64.578 62.300 0.006 0.000 1.036 444 V CB -0.676 31.157 31.823 0.016 0.000 0.654 444 V HN 0.759 nan 8.190 nan 0.000 0.451 445 E N -0.115 120.081 120.200 -0.006 0.000 2.077 445 E HA -0.312 4.038 4.350 -0.000 0.000 0.193 445 E C 2.302 178.888 176.600 -0.024 0.000 0.989 445 E CA 1.645 58.038 56.400 -0.012 0.000 0.800 445 E CB -0.077 29.616 29.700 -0.011 0.000 0.746 445 E HN 0.720 nan 8.360 nan 0.000 0.452 446 Q N 0.344 120.125 119.800 -0.033 0.000 2.079 446 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 446 Q C 2.359 178.300 176.000 -0.098 0.000 0.974 446 Q CA 1.291 57.059 55.803 -0.058 0.000 0.840 446 Q CB -0.107 28.602 28.738 -0.048 0.000 0.898 446 Q HN 0.348 nan 8.270 nan 0.000 0.430 447 L N 0.919 122.102 121.223 -0.068 0.000 2.056 447 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 447 L C 2.546 179.372 176.870 -0.073 0.000 1.078 447 L CA 1.836 56.630 54.840 -0.075 0.000 0.749 447 L CB -0.602 41.473 42.059 0.027 0.000 0.901 447 L HN 0.168 nan 8.230 nan 0.000 0.433 448 R N -0.240 120.245 120.500 -0.024 0.000 2.096 448 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 448 R C 2.167 178.465 176.300 -0.005 0.000 1.139 448 R CA 2.237 58.333 56.100 -0.006 0.000 0.952 448 R CB -0.312 29.984 30.300 -0.006 0.000 0.854 448 R HN 0.583 nan 8.270 nan 0.000 0.436 449 E N -0.408 119.775 120.200 -0.029 0.000 2.077 449 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 449 E C 1.947 178.503 176.600 -0.074 0.000 0.989 449 E CA 1.126 57.523 56.400 -0.005 0.000 0.800 449 E CB -0.104 29.578 29.700 -0.031 0.000 0.746 449 E HN 0.473 nan 8.360 nan 0.000 0.452 450 A N 0.992 123.663 122.820 -0.248 0.000 1.930 450 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 450 A C 2.153 179.581 177.584 -0.260 0.000 1.175 450 A CA 0.993 52.747 52.037 -0.473 0.000 0.627 450 A CB -0.480 17.767 19.000 -1.255 0.000 0.815 450 A HN 0.119 nan 8.150 nan 0.000 0.443 451 L N -1.766 119.392 121.223 -0.109 0.000 2.109 451 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 451 L C 2.582 179.531 176.870 0.131 0.000 1.086 451 L CA 1.418 56.315 54.840 0.096 0.000 0.760 451 L CB -0.613 41.519 42.059 0.121 0.000 0.910 451 L HN 0.636 nan 8.230 nan 0.000 0.437 452 H N 0.048 119.114 119.070 -0.006 0.000 2.321 452 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 452 H C 2.205 177.544 175.328 0.018 0.000 1.087 452 H CA 1.711 57.763 56.048 0.007 0.000 1.319 452 H CB 0.470 30.227 29.762 -0.008 0.000 1.379 452 H HN 0.263 nan 8.280 nan 0.000 0.501 453 E N 0.856 121.000 120.200 -0.092 0.000 2.118 453 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 453 E C 2.235 178.819 176.600 -0.027 0.000 0.992 453 E CA 1.390 57.708 56.400 -0.138 0.000 0.804 453 E CB -0.341 29.303 29.700 -0.094 0.000 0.741 453 E HN 0.527 nan 8.360 nan 0.000 0.458 454 A N 0.453 123.307 122.820 0.056 0.000 1.877 454 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 454 A C 2.199 179.862 177.584 0.131 0.000 1.186 454 A CA 1.514 53.627 52.037 0.127 0.000 0.620 454 A CB -0.888 18.233 19.000 0.201 0.000 0.822 454 A HN 0.399 nan 8.150 nan 0.000 0.443 455 L N -0.047 121.245 121.223 0.115 0.000 2.012 455 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 455 L C 2.332 179.285 176.870 0.138 0.000 1.073 455 L CA 1.763 56.688 54.840 0.141 0.000 0.748 455 L CB -0.533 41.612 42.059 0.143 0.000 0.891 455 L HN 0.432 nan 8.230 nan 0.000 0.431 456 L N -0.832 120.407 121.223 0.025 0.000 1.989 456 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 456 L C 2.545 179.426 176.870 0.019 0.000 1.071 456 L CA 1.800 56.630 54.840 -0.016 0.000 0.749 456 L CB -0.715 41.261 42.059 -0.137 0.000 0.890 456 L HN 0.322 nan 8.230 nan 0.000 0.431 457 E N -0.787 119.430 120.200 0.028 0.000 2.097 457 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 457 E C 2.031 178.665 176.600 0.056 0.000 1.000 457 E CA 1.829 58.251 56.400 0.038 0.000 0.804 457 E CB -0.255 29.478 29.700 0.054 0.000 0.740 457 E HN 0.420 nan 8.360 nan 0.000 0.454 458 Y N 1.691 122.002 120.300 0.018 0.000 2.145 458 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 458 Y C 2.035 177.947 175.900 0.020 0.000 1.145 458 Y CA 1.529 59.644 58.100 0.025 0.000 1.148 458 Y CB 0.156 38.638 38.460 0.037 0.000 0.981 458 Y HN -0.061 nan 8.280 nan 0.000 0.507 459 E N 0.145 120.358 120.200 0.021 0.000 2.204 459 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 459 E C 2.241 178.768 176.600 -0.122 0.000 0.989 459 E CA 0.938 57.305 56.400 -0.056 0.000 0.824 459 E CB -0.468 29.277 29.700 0.075 0.000 0.756 459 E HN 0.578 nan 8.360 nan 0.000 0.477 460 A N 1.243 124.009 122.820 -0.091 0.000 2.119 460 A HA 0.134 4.453 4.320 -0.000 0.000 0.216 460 A C 1.498 179.019 177.584 -0.105 0.000 1.152 460 A CA 0.922 52.912 52.037 -0.078 0.000 0.708 460 A CB -0.406 18.567 19.000 -0.046 0.000 0.805 460 A HN 0.195 nan 8.150 nan 0.000 0.460 472 R N -0.365 120.148 120.500 0.022 0.000 2.425 472 R HA 0.078 4.418 4.340 -0.000 0.000 0.299 472 R C 1.256 177.578 176.300 0.036 0.000 0.830 472 R CA -0.060 56.056 56.100 0.027 0.000 1.052 472 R CB 0.332 30.644 30.300 0.020 0.000 1.747 472 R HN 0.005 nan 8.270 nan 0.000 0.472 473 R N 1.048 121.572 120.500 0.040 0.000 2.092 473 R HA 0.158 4.498 4.340 -0.000 0.000 0.231 473 R C 1.747 178.087 176.300 0.067 0.000 1.119 473 R CA 2.119 58.249 56.100 0.051 0.000 0.970 473 R CB -0.393 29.940 30.300 0.054 0.000 0.864 473 R HN 0.248 nan 8.270 nan 0.000 0.440 474 A N -0.272 122.595 122.820 0.078 0.000 1.883 474 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 474 A C 2.389 180.026 177.584 0.089 0.000 1.186 474 A CA 1.727 53.825 52.037 0.100 0.000 0.624 474 A CB -1.454 17.617 19.000 0.118 0.000 0.822 474 A HN 0.528 nan 8.150 nan 0.000 0.444 475 G N -0.829 108.016 108.800 0.076 0.000 2.422 475 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 475 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 475 G C 1.758 176.682 174.900 0.039 0.000 1.146 475 G CA 0.909 46.043 45.100 0.057 0.000 0.769 475 G HN 0.562 nan 8.290 nan 0.000 0.547 476 R N -0.236 120.287 120.500 0.039 0.000 2.081 476 R HA 0.050 4.389 4.340 -0.000 0.000 0.235 476 R C 2.631 178.949 176.300 0.030 0.000 1.131 476 R CA 0.996 57.114 56.100 0.030 0.000 0.960 476 R CB -0.433 29.885 30.300 0.031 0.000 0.856 476 R HN 0.336 nan 8.270 nan 0.000 0.436 477 L N 0.535 121.783 121.223 0.041 0.000 2.012 477 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 477 L C 2.370 179.256 176.870 0.027 0.000 1.073 477 L CA 1.409 56.273 54.840 0.040 0.000 0.748 477 L CB -0.646 41.446 42.059 0.056 0.000 0.891 477 L HN 0.236 nan 8.230 nan 0.000 0.431 478 L N -0.381 120.858 121.223 0.026 0.000 2.131 478 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 478 L C 2.401 179.269 176.870 -0.004 0.000 1.092 478 L CA 1.008 55.850 54.840 0.003 0.000 0.759 478 L CB -0.471 41.582 42.059 -0.011 0.000 0.903 478 L HN 0.308 nan 8.230 nan 0.000 0.435 479 L N -0.121 121.104 121.223 0.003 0.000 2.549 479 L HA -0.105 4.235 4.340 -0.000 0.000 0.229 479 L C 2.418 179.286 176.870 -0.003 0.000 1.158 479 L CA 1.130 55.970 54.840 -0.001 0.000 0.842 479 L CB -0.627 41.434 42.059 0.004 0.000 0.952 479 L HN 0.427 nan 8.230 nan 0.000 0.452 480 T N -4.272 110.282 114.554 -0.001 0.000 3.081 480 T HA 0.079 4.428 4.350 -0.000 0.000 0.250 480 T C 1.692 176.386 174.700 -0.011 0.000 1.100 480 T CA 0.022 62.119 62.100 -0.004 0.000 1.038 480 T CB -0.039 68.830 68.868 0.001 0.000 0.962 480 T HN 0.203 nan 8.240 nan 0.000 0.516 481 L N 0.920 122.135 121.223 -0.013 0.000 2.046 481 L HA 0.054 4.393 4.340 -0.000 0.000 0.208 481 L C -0.367 176.488 176.870 -0.025 0.000 1.077 481 L CA 1.178 56.005 54.840 -0.021 0.000 0.747 481 L CB -1.554 40.490 42.059 -0.024 0.000 0.896 481 L HN 0.219 nan 8.230 nan 0.000 0.432 482 P HA -0.219 nan 4.420 nan 0.000 0.215 482 P C 1.782 179.068 177.300 -0.023 0.000 1.157 482 P CA 1.233 64.320 63.100 -0.022 0.000 0.874 482 P CB 0.020 31.709 31.700 -0.018 0.000 0.790 483 L N -0.895 120.316 121.223 -0.020 0.000 2.083 483 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 483 L C 2.163 179.016 176.870 -0.029 0.000 1.083 483 L CA 1.577 56.404 54.840 -0.021 0.000 0.752 483 L CB -1.597 40.451 42.059 -0.017 0.000 0.899 483 L HN -0.134 nan 8.230 nan 0.000 0.433 484 L N -0.116 121.088 121.223 -0.032 0.000 2.046 484 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 484 L C 2.721 179.557 176.870 -0.056 0.000 1.077 484 L CA 2.221 57.035 54.840 -0.043 0.000 0.747 484 L CB -0.673 41.361 42.059 -0.041 0.000 0.896 484 L HN 0.396 nan 8.230 nan 0.000 0.432 485 R N -0.752 119.717 120.500 -0.051 0.000 2.115 485 R HA -0.173 4.167 4.340 -0.000 0.000 0.226 485 R C 2.391 178.657 176.300 -0.056 0.000 1.100 485 R CA 1.638 57.702 56.100 -0.061 0.000 0.980 485 R CB -0.444 29.826 30.300 -0.050 0.000 0.875 485 R HN 0.690 nan 8.270 nan 0.000 0.445 486 Q N -0.386 119.389 119.800 -0.040 0.000 2.079 486 Q HA -0.116 4.223 4.340 -0.000 0.000 0.200 486 Q C 1.259 177.242 176.000 -0.028 0.000 0.974 486 Q CA 2.038 57.823 55.803 -0.030 0.000 0.840 486 Q CB -0.010 28.715 28.738 -0.021 0.000 0.898 486 Q HN 0.364 nan 8.270 nan 0.000 0.430 487 T N 0.933 115.468 114.554 -0.031 0.000 2.708 487 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 487 T C 1.887 176.566 174.700 -0.034 0.000 1.037 487 T CA 1.338 63.424 62.100 -0.023 0.000 1.146 487 T CB -0.501 68.350 68.868 -0.028 0.000 0.865 487 T HN 0.496 nan 8.240 nan 0.000 0.435 488 A N 1.476 124.251 122.820 -0.076 0.000 1.917 488 A HA 0.012 4.331 4.320 -0.000 0.000 0.219 488 A C 2.624 180.140 177.584 -0.114 0.000 1.182 488 A CA 2.012 53.970 52.037 -0.132 0.000 0.633 488 A CB -1.412 17.473 19.000 -0.193 0.000 0.819 488 A HN 0.530 nan 8.150 nan 0.000 0.448 489 G N -0.813 107.938 108.800 -0.081 0.000 2.422 489 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 489 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 489 G C 1.658 176.559 174.900 0.001 0.000 1.140 489 G CA 1.093 46.160 45.100 -0.055 0.000 0.775 489 G HN 0.584 nan 8.290 nan 0.000 0.545 490 K N -0.161 120.251 120.400 0.021 0.000 2.057 490 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 490 K C 2.587 179.273 176.600 0.143 0.000 1.050 490 K CA 0.880 57.208 56.287 0.069 0.000 0.935 490 K CB -0.191 32.341 32.500 0.053 0.000 0.715 490 K HN 0.183 nan 8.250 nan 0.000 0.439 491 V N 1.778 121.776 119.914 0.140 0.000 2.343 491 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 491 V C 2.202 178.519 176.094 0.372 0.000 1.051 491 V CA 1.572 64.042 62.300 0.282 0.000 1.036 491 V CB -0.416 31.513 31.823 0.177 0.000 0.654 491 V HN 0.283 nan 8.190 nan 0.000 0.451 492 L N 0.085 121.398 121.223 0.151 0.000 2.012 492 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 492 L C 2.722 179.741 176.870 0.248 0.000 1.073 492 L CA 1.843 56.771 54.840 0.147 0.000 0.748 492 L CB -0.740 41.308 42.059 -0.017 0.000 0.891 492 L HN 0.379 nan 8.230 nan 0.000 0.431 493 A N -1.003 121.927 122.820 0.185 0.000 1.933 493 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 493 A C 2.061 179.785 177.584 0.234 0.000 1.175 493 A CA 1.956 54.099 52.037 0.177 0.000 0.628 493 A CB -0.812 18.254 19.000 0.110 0.000 0.814 493 A HN 0.565 nan 8.150 nan 0.000 0.444 494 H N -1.749 117.430 119.070 0.181 0.000 2.357 494 H HA -0.049 4.506 4.556 -0.000 0.000 0.301 494 H C 1.469 176.834 175.328 0.062 0.000 1.082 494 H CA 2.010 58.112 56.048 0.091 0.000 1.342 494 H CB -0.284 29.504 29.762 0.044 0.000 1.389 494 H HN 0.457 nan 8.280 nan 0.000 0.511 495 F N -1.428 118.632 119.950 0.184 0.000 2.456 495 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 495 F C 1.845 177.705 175.800 0.101 0.000 1.104 495 F CA 0.490 58.594 58.000 0.173 0.000 1.435 495 F CB -0.228 39.019 39.000 0.411 0.000 1.078 495 F HN 0.217 nan 8.300 nan 0.000 0.546 496 Y N 0.514 120.908 120.300 0.157 0.000 2.263 496 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 496 Y C 2.441 178.345 175.900 0.006 0.000 1.130 496 Y CA 1.308 59.448 58.100 0.068 0.000 1.179 496 Y CB -0.746 37.749 38.460 0.059 0.000 0.998 496 Y HN 0.002 nan 8.280 nan 0.000 0.532 497 G N -0.847 107.983 108.800 0.050 0.000 2.422 497 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 497 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 497 G C 1.675 176.479 174.900 -0.160 0.000 1.146 497 G CA 1.294 46.352 45.100 -0.069 0.000 0.769 497 G HN 0.333 nan 8.290 nan 0.000 0.547 498 V N 0.605 120.395 119.914 -0.208 0.000 2.427 498 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 498 V C 2.644 178.677 176.094 -0.102 0.000 1.051 498 V CA 2.087 64.281 62.300 -0.177 0.000 1.048 498 V CB -0.313 31.389 31.823 -0.201 0.000 0.666 498 V HN 0.429 nan 8.190 nan 0.000 0.456 499 K N 0.108 120.439 120.400 -0.116 0.000 2.032 499 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 499 K C 2.106 178.599 176.600 -0.179 0.000 1.048 499 K CA 1.698 57.888 56.287 -0.160 0.000 0.927 499 K CB -0.219 32.086 32.500 -0.324 0.000 0.712 499 K HN 0.398 nan 8.250 nan 0.000 0.441 500 L N 0.571 121.664 121.223 -0.217 0.000 2.056 500 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 500 L C 2.353 179.166 176.870 -0.095 0.000 1.078 500 L CA 1.345 56.092 54.840 -0.155 0.000 0.749 500 L CB -0.467 41.515 42.059 -0.128 0.000 0.901 500 L HN 0.292 nan 8.230 nan 0.000 0.433 501 E N 0.123 120.269 120.200 -0.089 0.000 2.097 501 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 501 E C 1.639 178.205 176.600 -0.056 0.000 1.000 501 E CA 1.036 57.396 56.400 -0.067 0.000 0.804 501 E CB -0.210 29.446 29.700 -0.073 0.000 0.740 501 E HN 0.623 nan 8.360 nan 0.000 0.454 502 G N 0.466 109.230 108.800 -0.060 0.000 2.184 502 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 502 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 502 G C 0.846 175.723 174.900 -0.038 0.000 0.975 502 G CA 0.910 45.982 45.100 -0.047 0.000 0.642 502 G HN 0.225 nan 8.290 nan 0.000 0.536 503 K N -0.252 120.124 120.400 -0.040 0.000 1.973 503 K HA 0.114 4.433 4.320 -0.000 0.000 0.210 503 K C 1.299 177.879 176.600 -0.034 0.000 1.045 503 K CA 1.438 57.704 56.287 -0.036 0.000 0.937 503 K CB -0.189 32.288 32.500 -0.038 0.000 0.721 503 K HN 0.295 nan 8.250 nan 0.000 0.438 504 V N 4.967 124.860 119.914 -0.033 0.000 2.479 504 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 504 V C -2.033 174.047 176.094 -0.024 0.000 1.031 504 V CA -1.377 60.906 62.300 -0.028 0.000 1.038 504 V CB 0.331 32.145 31.823 -0.016 0.000 0.981 504 V HN 0.272 nan 8.190 nan 0.000 0.478 505 P HA 0.383 nan 4.420 nan 0.000 0.276 505 P C -0.816 176.422 177.300 -0.104 0.000 1.230 505 P CA -0.250 62.808 63.100 -0.070 0.000 0.776 505 P CB 0.879 32.523 31.700 -0.093 0.000 0.888 506 M N 1.910 121.469 119.600 -0.070 0.000 2.530 506 M HA 0.328 4.808 4.480 -0.000 0.000 0.307 506 M C 0.099 176.366 176.300 -0.056 0.000 1.161 506 M CA -0.759 54.532 55.300 -0.016 0.000 0.903 506 M CB 1.986 34.736 32.600 0.250 0.000 1.711 506 M HN 0.380 nan 8.290 nan 0.000 0.451 507 H N 0.321 119.465 119.070 0.123 0.000 2.671 507 H HA 0.156 4.711 4.556 -0.000 0.000 0.372 507 H C 0.531 175.923 175.328 0.107 0.000 1.227 507 H CA 0.078 56.178 56.048 0.087 0.000 1.426 507 H CB 0.878 30.672 29.762 0.054 0.000 1.480 507 H HN 0.558 nan 8.280 nan 0.000 0.611 508 K N 0.382 120.905 120.400 0.204 0.000 2.001 508 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 508 K C 1.952 178.606 176.600 0.090 0.000 1.050 508 K CA 1.460 57.814 56.287 0.112 0.000 0.934 508 K CB -0.237 32.309 32.500 0.077 0.000 0.718 508 K HN 0.343 nan 8.250 nan 0.000 0.443 509 L N 0.322 121.598 121.223 0.087 0.000 2.012 509 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 509 L C 2.018 178.895 176.870 0.011 0.000 1.073 509 L CA 1.638 56.493 54.840 0.025 0.000 0.748 509 L CB -0.582 41.483 42.059 0.010 0.000 0.891 509 L HN 0.143 nan 8.230 nan 0.000 0.431 510 F N -0.500 119.414 119.950 -0.059 0.000 2.134 510 F HA -0.214 4.312 4.527 -0.000 0.000 0.299 510 F C 2.145 177.935 175.800 -0.017 0.000 1.097 510 F CA 1.716 59.675 58.000 -0.069 0.000 1.264 510 F CB -0.402 38.632 39.000 0.057 0.000 1.001 510 F HN 0.054 nan 8.300 nan 0.000 0.479 511 L N -0.128 121.105 121.223 0.016 0.000 2.017 511 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 511 L C 2.528 179.363 176.870 -0.057 0.000 1.073 511 L CA 1.949 56.761 54.840 -0.047 0.000 0.745 511 L CB -0.844 41.227 42.059 0.020 0.000 0.894 511 L HN 0.177 nan 8.230 nan 0.000 0.432 512 E N -0.136 120.039 120.200 -0.042 0.000 2.097 512 E HA -0.268 4.081 4.350 -0.000 0.000 0.196 512 E C 2.246 178.798 176.600 -0.080 0.000 1.000 512 E CA 1.409 57.784 56.400 -0.042 0.000 0.804 512 E CB 0.111 29.788 29.700 -0.039 0.000 0.740 512 E HN 0.337 nan 8.360 nan 0.000 0.454 513 M N -0.098 119.376 119.600 -0.210 0.000 2.349 513 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 513 M C 2.278 178.585 176.300 0.012 0.000 1.076 513 M CA 0.840 55.958 55.300 -0.303 0.000 1.126 513 M CB -0.532 31.452 32.600 -1.026 0.000 1.392 513 M HN 0.204 nan 8.290 nan 0.000 0.440 514 L N 0.463 121.677 121.223 -0.015 0.000 2.109 514 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 514 L C 3.056 180.073 176.870 0.244 0.000 1.086 514 L CA 1.612 56.551 54.840 0.166 0.000 0.760 514 L CB -1.007 41.084 42.059 0.053 0.000 0.910 514 L HN 0.407 nan 8.230 nan 0.000 0.437 515 E N 0.758 121.063 120.200 0.176 0.000 2.077 515 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 515 E C 1.345 178.011 176.600 0.110 0.000 0.989 515 E CA 0.993 57.507 56.400 0.189 0.000 0.800 515 E CB -0.617 29.154 29.700 0.119 0.000 0.746 515 E HN 0.575 nan 8.360 nan 0.000 0.452 516 A N 0.000 122.873 122.820 0.088 0.000 2.254 516 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 516 A CA 0.000 52.076 52.037 0.066 0.000 0.836 516 A CB 0.000 19.035 19.000 0.058 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486