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 2hiw_1_A DATA FIRST_RESID 244 DATA SEQUENCE GAMDPNYDKW EMERTDITMK HKLGGGQYGE VYEGVWKKYS LTVAVKTLKE DATA SEQUENCE DTMEVEEFLK EAAVMKEIKH PNLVQLLGVC TREPPFYIIT EFMTYGNLLD DATA SEQUENCE YLRECNRQEV NAVVLLYMAT QISSAMEYLE KKNFIHRDLA ARNCLVGENH DATA SEQUENCE LVKVADFGLS RLMTGDTYTA HAGAKFPIKW TAPESLAYNK FSIKSDVWAF DATA SEQUENCE GVLLWEIATY GMSPYPGIDL SQVYELLEKD YRMERPEGCP EKVYELMRAC DATA SEQUENCE WQWNPSDRPS FAEIHQAFET MFQE 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.244 244 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 244 G C 0.000 175.080 174.900 0.300 0.000 0.946 244 G CA 0.000 45.205 45.100 0.175 0.000 0.502 245 A N 3.349 126.280 122.820 0.186 0.000 1.819 245 A HA 0.193 4.517 4.320 0.006 0.000 0.215 245 A C 1.986 179.544 177.584 -0.045 0.000 1.226 245 A CA 1.016 53.045 52.037 -0.013 0.000 0.608 245 A CB -0.319 18.625 19.000 -0.094 0.000 0.877 245 A HN 0.591 nan 8.150 nan 0.000 0.452 246 M N 1.221 120.807 119.600 -0.024 0.000 2.843 246 M HA 0.036 4.520 4.480 0.006 0.000 0.201 246 M C -1.050 175.260 176.300 0.018 0.000 1.148 246 M CA 0.570 55.858 55.300 -0.020 0.000 1.054 246 M CB -1.455 31.134 32.600 -0.017 0.000 1.810 246 M HN 0.227 nan 8.290 nan 0.000 0.464 247 D N 0.275 120.708 120.400 0.056 0.000 2.342 247 D HA 0.445 5.089 4.640 0.006 0.000 0.243 247 D C -2.253 174.097 176.300 0.084 0.000 1.019 247 D CA -1.444 52.597 54.000 0.069 0.000 0.864 247 D CB 1.299 42.148 40.800 0.081 0.000 1.315 247 D HN -0.022 nan 8.370 nan 0.000 0.468 248 P HA 0.117 nan 4.420 nan 0.000 0.266 248 P C -0.271 177.073 177.300 0.074 0.000 1.195 248 P CA 0.073 63.209 63.100 0.060 0.000 0.768 248 P CB 0.219 31.943 31.700 0.041 0.000 0.838 249 N N 1.153 119.901 118.700 0.080 0.000 2.608 249 N HA -0.254 4.489 4.740 0.006 0.000 0.273 249 N C -0.988 174.585 175.510 0.106 0.000 1.133 249 N CA 0.288 53.385 53.050 0.079 0.000 0.726 249 N CB -1.547 36.966 38.487 0.044 0.000 0.890 249 N HN 0.387 nan 8.380 nan 0.000 0.548 250 Y N 1.540 121.852 120.300 0.019 0.000 2.357 250 Y HA 0.450 5.003 4.550 0.005 0.000 0.340 250 Y C 0.118 176.036 175.900 0.030 0.000 1.260 250 Y CA -0.017 58.094 58.100 0.018 0.000 1.425 250 Y CB 0.931 39.396 38.460 0.008 0.000 1.326 250 Y HN 0.415 nan 8.280 nan 0.000 0.580 251 D N 3.111 122.934 120.400 -0.962 0.000 2.764 251 D HA 0.134 4.778 4.640 0.006 0.000 0.227 251 D C -0.197 175.534 176.300 -0.949 0.000 1.347 251 D CA -0.547 53.055 54.000 -0.663 0.000 0.953 251 D CB 1.265 41.929 40.800 -0.227 0.000 1.476 251 D HN 0.731 nan 8.370 nan 0.000 0.585 252 K N 1.689 121.681 120.400 -0.680 0.000 2.365 252 K HA -0.031 4.293 4.320 0.006 0.000 0.199 252 K C 0.996 177.345 176.600 -0.418 0.000 1.045 252 K CA 0.565 56.576 56.287 -0.460 0.000 0.962 252 K CB 0.058 32.343 32.500 -0.359 0.000 0.759 252 K HN 0.341 nan 8.250 nan 0.000 0.469 253 W N 2.325 123.550 121.300 -0.125 0.000 2.905 253 W HA 0.126 4.791 4.660 0.007 0.000 0.251 253 W C 0.156 176.625 176.519 -0.082 0.000 1.305 253 W CA -0.538 56.764 57.345 -0.072 0.000 1.465 253 W CB 0.311 29.729 29.460 -0.070 0.000 1.122 253 W HN -0.093 nan 8.180 nan 0.000 0.659 254 E N 2.057 122.284 120.200 0.044 0.000 2.257 254 E HA 0.133 4.487 4.350 0.006 0.000 0.278 254 E C 0.273 176.874 176.600 0.001 0.000 1.049 254 E CA 0.286 56.686 56.400 -0.000 0.000 0.876 254 E CB 0.357 30.018 29.700 -0.065 0.000 1.035 254 E HN 0.231 nan 8.360 nan 0.000 0.419 255 M N 0.203 119.800 119.600 -0.005 0.000 2.796 255 M HA 0.507 4.990 4.480 0.006 0.000 0.303 255 M C -0.194 176.078 176.300 -0.047 0.000 1.240 255 M CA -0.974 54.309 55.300 -0.029 0.000 0.831 255 M CB 1.766 34.284 32.600 -0.137 0.000 1.750 255 M HN 0.049 nan 8.290 nan 0.000 0.484 256 E N 0.843 121.019 120.200 -0.040 0.000 2.194 256 E HA 0.231 4.584 4.350 0.006 0.000 0.284 256 E C 0.438 176.988 176.600 -0.083 0.000 1.035 256 E CA -0.182 56.194 56.400 -0.039 0.000 0.836 256 E CB 1.028 30.735 29.700 0.012 0.000 1.070 256 E HN 0.612 nan 8.360 nan 0.000 0.401 257 R N 1.739 122.170 120.500 -0.115 0.000 2.170 257 R HA -0.137 4.206 4.340 0.006 0.000 0.242 257 R C 1.620 177.899 176.300 -0.035 0.000 1.145 257 R CA 1.485 57.500 56.100 -0.142 0.000 0.984 257 R CB -0.099 30.001 30.300 -0.332 0.000 0.869 257 R HN 0.501 nan 8.270 nan 0.000 0.455 258 T N 0.838 115.372 114.554 -0.033 0.000 2.929 258 T HA -0.097 4.257 4.350 0.006 0.000 0.271 258 T C 0.786 175.502 174.700 0.027 0.000 1.085 258 T CA 1.318 63.420 62.100 0.003 0.000 1.125 258 T CB -0.127 68.746 68.868 0.008 0.000 0.874 258 T HN 0.239 nan 8.240 nan 0.000 0.494 259 D N 0.240 120.643 120.400 0.005 0.000 2.347 259 D HA 0.167 4.810 4.640 0.006 0.000 0.213 259 D C 0.399 176.701 176.300 0.003 0.000 0.985 259 D CA 0.405 54.433 54.000 0.048 0.000 0.879 259 D CB 0.232 41.067 40.800 0.058 0.000 0.919 259 D HN 0.387 nan 8.370 nan 0.000 0.526 260 I N 0.797 121.339 120.570 -0.046 0.000 2.406 260 I HA 0.132 4.306 4.170 0.006 0.000 0.290 260 I C -0.164 175.971 176.117 0.030 0.000 0.999 260 I CA -0.412 60.880 61.300 -0.014 0.000 1.124 260 I CB 1.981 39.933 38.000 -0.080 0.000 1.289 260 I HN -0.316 nan 8.210 nan 0.000 0.441 261 T N 6.824 121.392 114.554 0.023 0.000 2.856 261 T HA 0.432 4.786 4.350 0.006 0.000 0.292 261 T C 0.028 174.698 174.700 -0.050 0.000 0.980 261 T CA -0.552 61.543 62.100 -0.008 0.000 1.091 261 T CB 0.782 69.646 68.868 -0.008 0.000 0.936 261 T HN 0.304 nan 8.240 nan 0.000 0.503 262 M N 3.730 123.279 119.600 -0.084 0.000 2.129 262 M HA 0.356 4.840 4.480 0.006 0.000 0.348 262 M C 0.602 176.820 176.300 -0.137 0.000 1.116 262 M CA -0.831 54.389 55.300 -0.133 0.000 1.022 262 M CB 1.501 33.946 32.600 -0.257 0.000 1.599 262 M HN 0.507 nan 8.290 nan 0.000 0.449 263 K N 1.886 122.207 120.400 -0.132 0.000 2.465 263 K HA 0.240 4.563 4.320 0.006 0.000 0.176 263 K C 0.402 176.844 176.600 -0.263 0.000 1.104 263 K CA 0.519 56.632 56.287 -0.289 0.000 1.160 263 K CB 0.029 32.388 32.500 -0.235 0.000 1.607 263 K HN 0.581 nan 8.250 nan 0.000 0.469 264 H N 0.387 119.549 119.070 0.153 0.000 2.864 264 H HA 0.314 4.874 4.556 0.006 0.000 0.354 264 H C -0.374 175.084 175.328 0.218 0.000 1.208 264 H CA -0.826 55.376 56.048 0.257 0.000 1.191 264 H CB 0.694 30.534 29.762 0.130 0.000 1.889 264 H HN 0.068 nan 8.280 nan 0.000 0.574 265 K N 1.241 121.739 120.400 0.163 0.000 2.489 265 K HA 0.072 4.395 4.320 0.006 0.000 0.278 265 K C 0.123 176.700 176.600 -0.038 0.000 1.000 265 K CA -0.054 56.072 56.287 -0.269 0.000 1.012 265 K CB 0.367 32.658 32.500 -0.349 0.000 0.903 265 K HN 0.262 nan 8.250 nan 0.000 0.485 266 L N 2.591 123.806 121.223 -0.013 0.000 2.559 266 L HA -0.079 4.265 4.340 0.006 0.000 0.274 266 L C 1.772 178.704 176.870 0.102 0.000 1.205 266 L CA -0.021 54.889 54.840 0.117 0.000 0.907 266 L CB 0.306 42.462 42.059 0.163 0.000 1.153 266 L HN 0.936 nan 8.230 nan 0.000 0.490 267 G N 2.606 111.462 108.800 0.093 0.000 2.404 267 G HA2 -0.136 3.828 3.960 0.006 0.000 0.215 267 G HA3 -0.136 3.828 3.960 0.006 0.000 0.215 267 G C 1.062 175.928 174.900 -0.057 0.000 1.174 267 G CA 0.345 45.458 45.100 0.022 0.000 0.780 267 G HN 0.858 nan 8.290 nan 0.000 0.537 268 G N 0.727 109.532 108.800 0.008 0.000 2.498 268 G HA2 0.357 4.320 3.960 0.006 0.000 0.295 268 G HA3 0.357 4.320 3.960 0.006 0.000 0.295 268 G C 1.342 175.951 174.900 -0.485 0.000 0.657 268 G CA 0.477 45.514 45.100 -0.104 0.000 1.702 268 G HN 1.441 nan 8.290 nan 0.000 0.369 269 G N 1.213 109.847 108.800 -0.276 0.000 2.269 269 G HA2 -0.271 3.693 3.960 0.006 0.000 0.277 269 G HA3 -0.271 3.693 3.960 0.006 0.000 0.277 269 G C 0.465 175.133 174.900 -0.388 0.000 1.008 269 G CA 0.553 45.488 45.100 -0.274 0.000 0.774 269 G HN 1.507 nan 8.290 nan 0.000 0.511 270 Q N -2.994 116.539 119.800 -0.444 0.000 3.158 270 Q HA -0.231 4.113 4.340 0.006 0.000 0.037 270 Q C 0.057 175.787 176.000 -0.451 0.000 1.668 270 Q CA 1.484 57.069 55.803 -0.363 0.000 0.277 270 Q CB -1.183 27.448 28.738 -0.178 0.000 0.584 270 Q HN 0.770 nan 8.270 nan 0.000 0.322 271 Y N 0.833 121.065 120.300 -0.114 0.000 2.532 271 Y HA 0.362 4.916 4.550 0.007 0.000 0.283 271 Y C 1.748 177.614 175.900 -0.056 0.000 1.181 271 Y CA 0.623 58.665 58.100 -0.097 0.000 1.256 271 Y CB 0.563 38.906 38.460 -0.194 0.000 1.112 271 Y HN 1.003 nan 8.280 nan 0.000 0.521 272 G N 0.614 109.425 108.800 0.018 0.000 2.481 272 G HA2 -0.234 3.730 3.960 0.006 0.000 0.230 272 G HA3 -0.234 3.730 3.960 0.006 0.000 0.230 272 G C -0.201 174.671 174.900 -0.046 0.000 1.210 272 G CA -0.558 44.546 45.100 0.006 0.000 0.936 272 G HN 0.182 nan 8.290 nan 0.000 0.583 273 E N 0.979 121.180 120.200 0.001 0.000 2.467 273 E HA 0.349 4.703 4.350 0.006 0.000 0.321 273 E C -0.078 176.515 176.600 -0.012 0.000 1.388 273 E CA 0.238 56.636 56.400 -0.004 0.000 1.508 273 E CB 0.318 30.109 29.700 0.151 0.000 1.250 273 E HN 0.466 nan 8.360 nan 0.000 0.500 274 V N 2.237 122.037 119.914 -0.189 0.000 2.407 274 V HA 0.276 4.400 4.120 0.006 0.000 0.291 274 V C -0.599 175.354 176.094 -0.236 0.000 1.018 274 V CA -0.817 61.433 62.300 -0.084 0.000 0.842 274 V CB 0.315 32.127 31.823 -0.018 0.000 0.996 274 V HN 0.247 nan 8.190 nan 0.000 0.426 275 Y N 1.392 121.695 120.300 0.004 0.000 2.457 275 Y HA 0.450 5.004 4.550 0.006 0.000 0.333 275 Y C 0.618 176.513 175.900 -0.008 0.000 1.119 275 Y CA -0.803 57.297 58.100 0.000 0.000 1.143 275 Y CB 1.325 39.760 38.460 -0.042 0.000 1.230 275 Y HN 0.583 nan 8.280 nan 0.000 0.469 276 E N 1.109 121.391 120.200 0.136 0.000 2.259 276 E HA 0.439 4.792 4.350 0.006 0.000 0.281 276 E C -0.411 176.163 176.600 -0.043 0.000 1.037 276 E CA -0.207 56.187 56.400 -0.009 0.000 0.854 276 E CB 0.632 30.255 29.700 -0.128 0.000 1.051 276 E HN 0.894 nan 8.360 nan 0.000 0.409 277 G N 1.924 110.676 108.800 -0.079 0.000 2.685 277 G HA2 0.559 4.523 3.960 0.006 0.000 0.298 277 G HA3 0.559 4.523 3.960 0.006 0.000 0.298 277 G C -1.271 173.591 174.900 -0.062 0.000 1.277 277 G CA -0.492 44.567 45.100 -0.068 0.000 0.986 277 G HN 0.414 nan 8.290 nan 0.000 0.487 278 V N 0.195 120.104 119.914 -0.008 0.000 2.577 278 V HA 0.328 4.452 4.120 0.006 0.000 0.303 278 V C -1.165 175.035 176.094 0.177 0.000 1.042 278 V CA -0.854 61.483 62.300 0.060 0.000 0.872 278 V CB 2.074 33.912 31.823 0.025 0.000 0.998 278 V HN 0.738 nan 8.190 nan 0.000 0.423 279 W N 5.650 126.979 121.300 0.049 0.000 2.430 279 W HA 0.339 5.001 4.660 0.003 0.000 0.380 279 W C 1.190 177.784 176.519 0.125 0.000 1.045 279 W CA -1.240 56.170 57.345 0.109 0.000 1.547 279 W CB 0.098 29.643 29.460 0.141 0.000 1.554 279 W HN 0.763 nan 8.180 nan 0.000 0.378 280 K N 3.303 123.947 120.400 0.407 0.000 2.044 280 K HA -0.336 3.987 4.320 0.006 0.000 0.224 280 K C 1.925 178.598 176.600 0.121 0.000 1.056 280 K CA 2.917 59.331 56.287 0.212 0.000 0.962 280 K CB -0.188 32.407 32.500 0.159 0.000 0.730 280 K HN 0.350 nan 8.250 nan 0.000 0.453 281 K N 0.053 120.514 120.400 0.103 0.000 2.074 281 K HA -0.202 4.121 4.320 0.006 0.000 0.209 281 K C 1.845 178.183 176.600 -0.437 0.000 1.048 281 K CA 1.950 58.100 56.287 -0.230 0.000 0.926 281 K CB -0.371 31.872 32.500 -0.428 0.000 0.713 281 K HN 0.310 nan 8.250 nan 0.000 0.444 282 Y N 0.936 121.115 120.300 -0.202 0.000 2.457 282 Y HA 0.169 4.722 4.550 0.004 0.000 0.263 282 Y C 0.260 176.100 175.900 -0.101 0.000 1.164 282 Y CA -0.326 57.643 58.100 -0.218 0.000 1.274 282 Y CB 0.455 38.669 38.460 -0.410 0.000 1.097 282 Y HN -0.079 nan 8.280 nan 0.000 0.523 283 S N 1.333 117.072 115.700 0.066 0.000 3.631 283 S HA -0.187 4.286 4.470 0.006 0.000 0.366 283 S C -0.366 174.279 174.600 0.074 0.000 0.993 283 S CA 0.298 58.532 58.200 0.056 0.000 1.167 283 S CB -1.475 61.736 63.200 0.018 0.000 0.909 283 S HN 0.370 nan 8.310 nan 0.000 0.478 284 L N 1.551 122.849 121.223 0.125 0.000 2.356 284 L HA 0.378 4.722 4.340 0.006 0.000 0.277 284 L C 0.249 177.190 176.870 0.119 0.000 0.996 284 L CA -0.343 54.570 54.840 0.123 0.000 0.822 284 L CB 1.834 43.979 42.059 0.143 0.000 1.256 284 L HN 0.183 nan 8.230 nan 0.000 0.413 285 T N 3.969 118.551 114.554 0.047 0.000 2.794 285 T HA 0.427 4.781 4.350 0.006 0.000 0.296 285 T C 0.052 174.784 174.700 0.053 0.000 0.949 285 T CA -0.314 61.752 62.100 -0.058 0.000 1.101 285 T CB 1.241 69.956 68.868 -0.256 0.000 0.905 285 T HN 0.457 nan 8.240 nan 0.000 0.516 286 V N 0.047 119.989 119.914 0.047 0.000 3.155 286 V HA 1.023 5.147 4.120 0.006 0.000 0.313 286 V C -0.491 175.695 176.094 0.154 0.000 1.162 286 V CA -1.669 60.722 62.300 0.152 0.000 1.048 286 V CB 1.668 33.575 31.823 0.139 0.000 1.092 286 V HN 0.949 nan 8.190 nan 0.000 0.447 287 A N 0.964 123.893 122.820 0.181 0.000 2.318 287 A HA 0.840 5.164 4.320 0.006 0.000 0.324 287 A C -0.732 176.882 177.584 0.049 0.000 1.170 287 A CA -0.626 51.495 52.037 0.140 0.000 0.810 287 A CB 1.406 20.480 19.000 0.124 0.000 1.198 287 A HN 1.392 nan 8.150 nan 0.000 0.484 288 V N 3.240 123.166 119.914 0.021 0.000 2.325 288 V HA 0.286 4.409 4.120 0.006 0.000 0.280 288 V C 0.108 176.220 176.094 0.030 0.000 1.016 288 V CA -0.642 61.624 62.300 -0.057 0.000 0.818 288 V CB 1.131 32.790 31.823 -0.273 0.000 1.019 288 V HN 0.920 nan 8.190 nan 0.000 0.434 289 K N 3.428 123.882 120.400 0.090 0.000 2.312 289 K HA 0.488 4.812 4.320 0.006 0.000 0.287 289 K C 0.107 176.924 176.600 0.362 0.000 1.062 289 K CA 0.008 56.421 56.287 0.210 0.000 0.934 289 K CB 0.660 33.282 32.500 0.205 0.000 1.027 289 K HN 0.770 nan 8.250 nan 0.000 0.478 290 T N 3.110 117.846 114.554 0.304 0.000 2.870 290 T HA 0.550 4.904 4.350 0.006 0.000 0.277 290 T C -1.224 173.487 174.700 0.019 0.000 1.000 290 T CA -0.828 61.413 62.100 0.236 0.000 0.982 290 T CB 0.978 69.983 68.868 0.228 0.000 1.249 290 T HN 0.453 nan 8.240 nan 0.000 0.589 291 L N 1.491 122.600 121.223 -0.189 0.000 2.562 291 L HA 0.513 4.856 4.340 0.006 0.000 0.266 291 L C -0.327 176.425 176.870 -0.197 0.000 0.949 291 L CA -0.247 54.428 54.840 -0.274 0.000 0.879 291 L CB 1.365 43.031 42.059 -0.655 0.000 1.278 291 L HN 0.851 nan 8.230 nan 0.000 0.404 292 K N 1.675 122.013 120.400 -0.102 0.000 2.614 292 K HA 0.370 4.694 4.320 0.006 0.000 0.198 292 K C -0.320 176.245 176.600 -0.059 0.000 1.338 292 K CA -0.297 55.934 56.287 -0.092 0.000 1.066 292 K CB 0.531 32.993 32.500 -0.064 0.000 1.119 292 K HN 0.403 nan 8.250 nan 0.000 0.609 293 E N 0.917 121.092 120.200 -0.042 0.000 2.367 293 E HA 0.121 4.475 4.350 0.006 0.000 0.204 293 E C -0.209 176.378 176.600 -0.023 0.000 0.840 293 E CA 0.143 56.529 56.400 -0.024 0.000 1.051 293 E CB 0.426 30.122 29.700 -0.006 0.000 1.051 293 E HN 0.261 nan 8.360 nan 0.000 0.509 294 D N 0.403 120.789 120.400 -0.023 0.000 2.329 294 D HA 0.154 4.798 4.640 0.006 0.000 0.246 294 D C 0.363 176.647 176.300 -0.028 0.000 1.111 294 D CA 0.405 54.397 54.000 -0.013 0.000 0.941 294 D CB 2.106 42.912 40.800 0.009 0.000 1.169 294 D HN -0.028 nan 8.370 nan 0.000 0.441 295 T N 0.436 114.982 114.554 -0.012 0.000 3.092 295 T HA 0.045 4.399 4.350 0.006 0.000 0.273 295 T C 1.340 176.046 174.700 0.009 0.000 0.898 295 T CA -0.091 62.001 62.100 -0.013 0.000 0.868 295 T CB 0.105 68.958 68.868 -0.025 0.000 1.228 295 T HN 0.154 nan 8.240 nan 0.000 0.555 296 M N 0.971 120.580 119.600 0.015 0.000 2.506 296 M HA 0.286 4.770 4.480 0.006 0.000 0.260 296 M C 1.758 178.083 176.300 0.041 0.000 1.104 296 M CA 0.858 56.172 55.300 0.024 0.000 1.112 296 M CB 0.239 32.849 32.600 0.017 0.000 1.401 296 M HN 0.004 nan 8.290 nan 0.000 0.473 297 E N -0.410 119.819 120.200 0.049 0.000 2.072 297 E HA -0.095 4.259 4.350 0.006 0.000 0.190 297 E C 2.057 178.742 176.600 0.141 0.000 0.982 297 E CA 0.915 57.368 56.400 0.090 0.000 0.803 297 E CB -0.558 29.198 29.700 0.094 0.000 0.755 297 E HN 0.235 nan 8.360 nan 0.000 0.453 298 V N 2.053 122.034 119.914 0.111 0.000 2.251 298 V HA -0.330 3.793 4.120 0.006 0.000 0.259 298 V C 2.481 178.718 176.094 0.238 0.000 1.078 298 V CA 2.467 64.873 62.300 0.176 0.000 1.072 298 V CB -0.521 31.372 31.823 0.117 0.000 0.681 298 V HN 0.280 nan 8.190 nan 0.000 0.454 299 E N -0.580 119.708 120.200 0.147 0.000 2.110 299 E HA -0.224 4.129 4.350 0.006 0.000 0.193 299 E C 2.213 178.868 176.600 0.092 0.000 0.988 299 E CA 1.505 57.969 56.400 0.108 0.000 0.804 299 E CB -0.138 29.600 29.700 0.064 0.000 0.745 299 E HN 0.677 nan 8.360 nan 0.000 0.458 300 E N -0.414 119.843 120.200 0.095 0.000 2.208 300 E HA -0.105 4.249 4.350 0.006 0.000 0.193 300 E C 1.781 178.437 176.600 0.093 0.000 0.988 300 E CA 0.366 56.804 56.400 0.063 0.000 0.828 300 E CB -0.511 29.215 29.700 0.044 0.000 0.763 300 E HN 0.215 nan 8.360 nan 0.000 0.478 301 F N -0.192 119.774 119.950 0.027 0.000 2.186 301 F HA -0.079 4.450 4.527 0.004 0.000 0.299 301 F C 1.560 177.359 175.800 -0.001 0.000 1.090 301 F CA 1.008 59.033 58.000 0.041 0.000 1.307 301 F CB 0.081 39.152 39.000 0.119 0.000 1.019 301 F HN 0.070 nan 8.300 nan 0.000 0.489 302 L N -0.036 121.257 121.223 0.116 0.000 2.270 302 L HA -0.030 4.314 4.340 0.006 0.000 0.210 302 L C 2.260 179.076 176.870 -0.090 0.000 1.104 302 L CA 1.073 55.893 54.840 -0.033 0.000 0.804 302 L CB -0.673 41.376 42.059 -0.017 0.000 0.937 302 L HN -0.026 nan 8.230 nan 0.000 0.450 303 K N -0.019 120.345 120.400 -0.061 0.000 2.057 303 K HA -0.218 4.105 4.320 0.006 0.000 0.207 303 K C 2.095 178.620 176.600 -0.125 0.000 1.049 303 K CA 1.367 57.605 56.287 -0.082 0.000 0.931 303 K CB 0.017 32.479 32.500 -0.063 0.000 0.714 303 K HN 0.261 nan 8.250 nan 0.000 0.440 304 E N -0.244 119.859 120.200 -0.162 0.000 2.058 304 E HA -0.241 4.113 4.350 0.006 0.000 0.194 304 E C 1.818 178.268 176.600 -0.250 0.000 0.997 304 E CA 1.179 57.451 56.400 -0.213 0.000 0.801 304 E CB -0.146 29.385 29.700 -0.281 0.000 0.746 304 E HN 0.441 nan 8.360 nan 0.000 0.450 305 A N 1.250 123.886 122.820 -0.306 0.000 1.883 305 A HA -0.193 4.131 4.320 0.006 0.000 0.217 305 A C 2.404 179.833 177.584 -0.258 0.000 1.186 305 A CA 2.162 54.017 52.037 -0.303 0.000 0.624 305 A CB -0.894 17.933 19.000 -0.288 0.000 0.822 305 A HN 0.411 nan 8.150 nan 0.000 0.444 306 A N -0.827 121.881 122.820 -0.186 0.000 1.908 306 A HA -0.021 4.302 4.320 0.006 0.000 0.218 306 A C 2.255 179.774 177.584 -0.109 0.000 1.181 306 A CA 1.836 53.790 52.037 -0.138 0.000 0.627 306 A CB -0.967 17.980 19.000 -0.089 0.000 0.818 306 A HN 0.417 nan 8.150 nan 0.000 0.445 307 V N -0.112 119.750 119.914 -0.087 0.000 2.343 307 V HA -0.296 3.828 4.120 0.006 0.000 0.247 307 V C 2.599 178.682 176.094 -0.018 0.000 1.051 307 V CA 2.233 64.543 62.300 0.018 0.000 1.036 307 V CB -0.585 31.244 31.823 0.009 0.000 0.654 307 V HN 0.595 nan 8.190 nan 0.000 0.451 308 M N -1.016 118.489 119.600 -0.158 0.000 2.374 308 M HA -0.144 4.339 4.480 0.006 0.000 0.264 308 M C 2.074 178.154 176.300 -0.367 0.000 1.067 308 M CA 1.461 56.615 55.300 -0.243 0.000 1.103 308 M CB -0.358 32.072 32.600 -0.284 0.000 1.402 308 M HN 0.242 nan 8.290 nan 0.000 0.444 309 K N 0.107 120.259 120.400 -0.414 0.000 2.217 309 K HA -0.083 4.241 4.320 0.006 0.000 0.202 309 K C 1.396 177.910 176.600 -0.143 0.000 1.051 309 K CA 0.732 56.715 56.287 -0.507 0.000 0.952 309 K CB 0.102 32.340 32.500 -0.436 0.000 0.736 309 K HN 0.278 nan 8.250 nan 0.000 0.453 310 E N 0.736 120.898 120.200 -0.062 0.000 2.479 310 E HA 0.059 4.413 4.350 0.006 0.000 0.193 310 E C 0.599 177.160 176.600 -0.065 0.000 1.049 310 E CA 0.269 56.688 56.400 0.030 0.000 0.870 310 E CB 0.134 29.938 29.700 0.173 0.000 0.944 310 E HN 0.427 nan 8.360 nan 0.000 0.492 311 I N -0.568 119.924 120.570 -0.130 0.000 2.509 311 I HA 0.504 4.677 4.170 0.006 0.000 0.293 311 I C -0.615 175.477 176.117 -0.042 0.000 1.020 311 I CA -1.141 60.084 61.300 -0.126 0.000 1.088 311 I CB 1.905 39.733 38.000 -0.286 0.000 1.267 311 I HN -0.315 nan 8.210 nan 0.000 0.430 312 K N 4.306 124.696 120.400 -0.016 0.000 2.651 312 K HA 0.482 4.806 4.320 0.006 0.000 0.259 312 K C -2.099 174.233 176.600 -0.447 0.000 1.017 312 K CA -0.647 55.554 56.287 -0.143 0.000 0.897 312 K CB 1.378 33.865 32.500 -0.022 0.000 1.262 312 K HN 1.034 nan 8.250 nan 0.000 0.460 313 H N 2.532 121.279 119.070 -0.537 0.000 3.046 313 H HA 0.385 4.944 4.556 0.006 0.000 0.361 313 H C -2.112 173.030 175.328 -0.312 0.000 1.235 313 H CA -1.144 54.537 56.048 -0.611 0.000 1.146 313 H CB 2.480 31.707 29.762 -0.892 0.000 1.859 313 H HN 0.347 nan 8.280 nan 0.000 0.548 314 P HA -0.086 nan 4.420 nan 0.000 0.222 314 P C -0.095 177.111 177.300 -0.158 0.000 1.147 314 P CA 1.025 63.929 63.100 -0.326 0.000 0.790 314 P CB 0.457 31.950 31.700 -0.345 0.000 0.780 315 N N -0.415 118.286 118.700 0.002 0.000 2.275 315 N HA 0.190 4.934 4.740 0.006 0.000 0.236 315 N C -0.020 175.507 175.510 0.028 0.000 1.154 315 N CA 0.025 53.113 53.050 0.064 0.000 0.866 315 N CB 0.900 39.439 38.487 0.087 0.000 1.093 315 N HN 0.248 nan 8.380 nan 0.000 0.515 316 L N 1.061 122.286 121.223 0.002 0.000 2.333 316 L HA 0.357 4.701 4.340 0.006 0.000 0.280 316 L C 0.349 177.183 176.870 -0.060 0.000 1.004 316 L CA -0.820 53.987 54.840 -0.054 0.000 0.820 316 L CB 2.683 44.695 42.059 -0.079 0.000 1.247 316 L HN -0.201 nan 8.230 nan 0.000 0.416 317 V N 3.944 123.823 119.914 -0.059 0.000 2.681 317 V HA -0.157 3.967 4.120 0.006 0.000 0.306 317 V C 0.401 176.465 176.094 -0.050 0.000 1.077 317 V CA 0.528 62.801 62.300 -0.044 0.000 1.224 317 V CB 1.072 32.878 31.823 -0.028 0.000 0.879 317 V HN 0.878 nan 8.190 nan 0.000 0.494 318 Q N 5.349 125.132 119.800 -0.029 0.000 2.349 318 Q HA 0.362 4.706 4.340 0.006 0.000 0.254 318 Q C -0.478 175.522 176.000 -0.000 0.000 0.980 318 Q CA -0.799 54.994 55.803 -0.016 0.000 0.924 318 Q CB 1.211 29.954 28.738 0.009 0.000 1.209 318 Q HN 0.794 nan 8.270 nan 0.000 0.445 319 L N 4.636 125.825 121.223 -0.056 0.000 2.540 319 L HA -0.038 4.306 4.340 0.006 0.000 0.276 319 L C -0.268 176.674 176.870 0.121 0.000 1.212 319 L CA 0.961 55.752 54.840 -0.081 0.000 0.893 319 L CB 0.473 42.317 42.059 -0.358 0.000 1.138 319 L HN 0.908 nan 8.230 nan 0.000 0.491 320 L N 4.087 125.420 121.223 0.184 0.000 2.547 320 L HA 0.520 4.863 4.340 0.006 0.000 0.218 320 L C 0.932 178.053 176.870 0.420 0.000 1.048 320 L CA 0.369 55.410 54.840 0.335 0.000 0.859 320 L CB 0.008 42.243 42.059 0.294 0.000 1.128 320 L HN 0.814 nan 8.230 nan 0.000 0.483 321 G N -0.290 108.667 108.800 0.261 0.000 2.506 321 G HA2 0.485 4.448 3.960 0.006 0.000 0.292 321 G HA3 0.485 4.448 3.960 0.006 0.000 0.292 321 G C -1.950 173.017 174.900 0.111 0.000 1.425 321 G CA -0.001 45.246 45.100 0.246 0.000 0.788 321 G HN -0.111 nan 8.290 nan 0.000 0.490 322 V N -3.428 116.550 119.914 0.107 0.000 3.007 322 V HA 0.819 4.943 4.120 0.006 0.000 0.311 322 V C -0.646 175.483 176.094 0.058 0.000 1.120 322 V CA -1.097 61.243 62.300 0.066 0.000 0.980 322 V CB 1.550 33.368 31.823 -0.009 0.000 1.033 322 V HN 1.190 nan 8.190 nan 0.000 0.429 323 C N 2.859 122.213 119.300 0.089 0.000 2.521 323 C HA 0.668 5.132 4.460 0.006 0.000 0.291 323 C C 0.923 175.939 174.990 0.044 0.000 1.074 323 C CA 0.267 59.303 59.018 0.030 0.000 1.495 323 C CB -0.167 27.535 27.740 -0.063 0.000 1.862 323 C HN 1.061 nan 8.230 nan 0.000 0.418 324 T N -1.756 112.722 114.554 -0.126 0.000 3.380 324 T HA 0.229 4.583 4.350 0.006 0.000 0.289 324 T C 0.974 175.500 174.700 -0.289 0.000 1.012 324 T CA -0.233 61.516 62.100 -0.584 0.000 0.944 324 T CB 0.118 68.594 68.868 -0.652 0.000 1.172 324 T HN 0.602 nan 8.240 nan 0.000 0.502 325 R N 0.721 121.235 120.500 0.023 0.000 2.102 325 R HA 0.247 4.591 4.340 0.006 0.000 0.208 325 R C 0.093 176.502 176.300 0.182 0.000 1.131 325 R CA 0.507 56.649 56.100 0.070 0.000 1.054 325 R CB 0.431 30.745 30.300 0.025 0.000 0.954 325 R HN 0.323 nan 8.270 nan 0.000 0.465 326 E N 0.077 120.395 120.200 0.196 0.000 2.249 326 E HA 0.218 4.572 4.350 0.006 0.000 0.263 326 E C -2.069 174.580 176.600 0.083 0.000 0.950 326 E CA -2.136 54.332 56.400 0.114 0.000 0.827 326 E CB 1.086 30.791 29.700 0.009 0.000 1.220 326 E HN -0.068 nan 8.360 nan 0.000 0.411 327 P HA -0.180 nan 4.420 nan 0.000 0.211 327 P C -1.923 175.020 177.300 -0.596 0.000 1.038 327 P CA 1.814 64.677 63.100 -0.395 0.000 0.988 327 P CB -1.740 29.820 31.700 -0.234 0.000 0.758 328 P HA 0.098 nan 4.420 nan 0.000 0.268 328 P C -0.236 176.998 177.300 -0.110 0.000 1.485 328 P CA 0.196 63.145 63.100 -0.252 0.000 1.102 328 P CB -1.141 30.476 31.700 -0.138 0.000 1.501 329 F N 2.187 122.078 119.950 -0.098 0.000 2.529 329 F HA 0.141 4.672 4.527 0.006 0.000 0.365 329 F C 1.077 177.065 175.800 0.314 0.000 1.102 329 F CA -0.270 57.742 58.000 0.019 0.000 1.271 329 F CB 0.386 39.385 39.000 -0.002 0.000 1.120 329 F HN 0.240 nan 8.300 nan 0.000 0.579 330 Y N 3.126 123.646 120.300 0.367 0.000 2.446 330 Y HA 0.592 5.147 4.550 0.008 0.000 0.338 330 Y C -0.004 176.072 175.900 0.294 0.000 1.055 330 Y CA -1.322 56.953 58.100 0.292 0.000 1.101 330 Y CB 2.136 40.670 38.460 0.124 0.000 1.221 330 Y HN 0.281 nan 8.280 nan 0.000 0.460 331 I N 4.802 125.583 120.570 0.352 0.000 2.448 331 I HA 0.222 4.395 4.170 0.006 0.000 0.281 331 I C -0.963 175.185 176.117 0.051 0.000 1.027 331 I CA -0.594 60.762 61.300 0.093 0.000 1.111 331 I CB 1.165 39.092 38.000 -0.121 0.000 1.236 331 I HN 0.355 nan 8.210 nan 0.000 0.452 332 I N 4.973 125.567 120.570 0.041 0.000 2.342 332 I HA 0.385 4.559 4.170 0.006 0.000 0.291 332 I C 0.384 176.524 176.117 0.038 0.000 1.010 332 I CA 0.113 61.428 61.300 0.025 0.000 1.308 332 I CB 1.016 39.013 38.000 -0.004 0.000 1.400 332 I HN 0.467 nan 8.210 nan 0.000 0.488 333 T N 5.223 119.807 114.554 0.051 0.000 2.906 333 T HA 0.276 4.630 4.350 0.006 0.000 0.295 333 T C -0.231 174.529 174.700 0.099 0.000 1.061 333 T CA -0.749 61.384 62.100 0.055 0.000 1.000 333 T CB 2.034 70.915 68.868 0.023 0.000 1.103 333 T HN 0.681 nan 8.240 nan 0.000 0.486 334 E N 1.247 121.505 120.200 0.097 0.000 2.492 334 E HA 0.059 4.413 4.350 0.006 0.000 0.266 334 E C -0.893 175.791 176.600 0.141 0.000 1.047 334 E CA -0.156 56.315 56.400 0.118 0.000 0.968 334 E CB 0.354 30.098 29.700 0.072 0.000 0.960 334 E HN 0.414 nan 8.360 nan 0.000 0.452 335 F N 2.899 122.859 119.950 0.017 0.000 2.404 335 F HA 0.291 4.821 4.527 0.006 0.000 0.354 335 F C -0.485 175.312 175.800 -0.006 0.000 1.122 335 F CA -1.124 56.875 58.000 -0.003 0.000 1.080 335 F CB 1.026 40.025 39.000 -0.001 0.000 1.131 335 F HN 0.339 nan 8.300 nan 0.000 0.471 336 M N 6.213 125.430 119.600 -0.638 0.000 2.108 336 M HA 0.128 4.611 4.480 0.006 0.000 0.354 336 M C 1.281 177.139 176.300 -0.736 0.000 1.229 336 M CA -0.063 54.953 55.300 -0.474 0.000 1.081 336 M CB 1.071 33.514 32.600 -0.263 0.000 1.606 336 M HN 0.691 nan 8.290 nan 0.000 0.467 337 T N 2.060 116.393 114.554 -0.369 0.000 2.721 337 T HA -0.188 4.166 4.350 0.006 0.000 0.268 337 T C 0.854 175.289 174.700 -0.442 0.000 1.038 337 T CA 2.006 63.904 62.100 -0.336 0.000 1.145 337 T CB -0.228 68.455 68.868 -0.309 0.000 0.858 337 T HN 0.567 nan 8.240 nan 0.000 0.459 338 Y N 0.831 121.042 120.300 -0.149 0.000 2.658 338 Y HA 0.452 5.006 4.550 0.006 0.000 0.276 338 Y C 1.631 177.514 175.900 -0.028 0.000 1.167 338 Y CA -0.403 57.675 58.100 -0.036 0.000 1.230 338 Y CB -0.160 38.265 38.460 -0.058 0.000 1.144 338 Y HN 0.370 nan 8.280 nan 0.000 0.529 339 G N 1.848 110.623 108.800 -0.042 0.000 2.591 339 G HA2 -0.359 3.604 3.960 0.006 0.000 0.278 339 G HA3 -0.359 3.604 3.960 0.006 0.000 0.278 339 G C 0.115 175.046 174.900 0.053 0.000 1.293 339 G CA -0.112 44.975 45.100 -0.021 0.000 0.930 339 G HN 0.563 nan 8.290 nan 0.000 0.562 340 N N 0.073 118.851 118.700 0.130 0.000 2.453 340 N HA 0.188 4.932 4.740 0.006 0.000 0.253 340 N C 1.425 177.049 175.510 0.190 0.000 1.252 340 N CA 0.194 53.363 53.050 0.200 0.000 0.917 340 N CB 1.348 40.018 38.487 0.306 0.000 1.117 340 N HN 0.895 nan 8.380 nan 0.000 0.442 341 L N 1.424 122.744 121.223 0.161 0.000 2.201 341 L HA -0.050 4.294 4.340 0.006 0.000 0.212 341 L C 2.023 179.010 176.870 0.195 0.000 1.105 341 L CA 1.034 55.960 54.840 0.144 0.000 0.775 341 L CB -0.804 41.297 42.059 0.070 0.000 0.913 341 L HN 0.729 nan 8.230 nan 0.000 0.440 342 L N -0.503 120.833 121.223 0.188 0.000 1.988 342 L HA -0.136 4.207 4.340 0.006 0.000 0.207 342 L C 2.095 179.074 176.870 0.181 0.000 1.071 342 L CA 1.879 56.828 54.840 0.182 0.000 0.744 342 L CB -0.993 41.171 42.059 0.176 0.000 0.893 342 L HN 0.257 nan 8.230 nan 0.000 0.433 343 D N -1.461 119.048 120.400 0.182 0.000 2.123 343 D HA -0.274 4.370 4.640 0.006 0.000 0.196 343 D C 2.015 178.424 176.300 0.181 0.000 0.992 343 D CA 1.719 55.817 54.000 0.163 0.000 0.833 343 D CB -0.359 40.534 40.800 0.155 0.000 0.954 343 D HN 0.463 nan 8.370 nan 0.000 0.455 344 Y N 1.511 121.875 120.300 0.108 0.000 2.049 344 Y HA -0.218 4.336 4.550 0.007 0.000 0.277 344 Y C 2.371 178.332 175.900 0.100 0.000 1.143 344 Y CA 1.480 59.642 58.100 0.103 0.000 1.115 344 Y CB -0.602 37.912 38.460 0.089 0.000 0.975 344 Y HN -0.105 nan 8.280 nan 0.000 0.487 345 L N -0.098 121.241 121.223 0.194 0.000 2.081 345 L HA -0.306 4.037 4.340 0.006 0.000 0.212 345 L C 2.612 179.555 176.870 0.121 0.000 1.080 345 L CA 1.803 56.722 54.840 0.132 0.000 0.754 345 L CB -0.506 41.629 42.059 0.125 0.000 0.893 345 L HN 0.207 nan 8.230 nan 0.000 0.433 346 R N -0.382 120.176 120.500 0.098 0.000 2.115 346 R HA -0.119 4.225 4.340 0.006 0.000 0.230 346 R C 1.618 177.928 176.300 0.017 0.000 1.111 346 R CA 1.145 57.288 56.100 0.072 0.000 0.976 346 R CB 0.035 30.386 30.300 0.085 0.000 0.870 346 R HN 0.442 nan 8.270 nan 0.000 0.445 347 E N -0.683 119.505 120.200 -0.021 0.000 2.511 347 E HA 0.028 4.382 4.350 0.006 0.000 0.209 347 E C 0.310 176.840 176.600 -0.116 0.000 0.986 347 E CA -0.264 56.111 56.400 -0.043 0.000 0.974 347 E CB 0.565 30.265 29.700 -0.001 0.000 1.030 347 E HN 0.331 nan 8.360 nan 0.000 0.490 348 C N 0.177 119.345 119.300 -0.220 0.000 2.705 348 C HA 0.230 4.694 4.460 0.006 0.000 0.382 348 C C 0.724 175.626 174.990 -0.146 0.000 1.322 348 C CA -0.992 57.839 59.018 -0.311 0.000 2.290 348 C CB -0.261 27.159 27.740 -0.535 0.000 2.650 348 C HN 0.268 nan 8.230 nan 0.000 0.695 349 N N 0.714 119.349 118.700 -0.109 0.000 2.442 349 N HA 0.211 4.955 4.740 0.006 0.000 0.265 349 N C 1.044 176.535 175.510 -0.031 0.000 1.138 349 N CA -0.492 52.524 53.050 -0.056 0.000 0.956 349 N CB 0.445 38.922 38.487 -0.017 0.000 1.067 349 N HN 0.635 nan 8.380 nan 0.000 0.474 350 R N 1.615 122.073 120.500 -0.071 0.000 2.299 350 R HA 0.006 4.350 4.340 0.006 0.000 0.197 350 R C 1.273 177.570 176.300 -0.004 0.000 0.971 350 R CA 0.328 56.390 56.100 -0.064 0.000 1.030 350 R CB 0.228 30.326 30.300 -0.337 0.000 0.932 350 R HN 0.656 nan 8.270 nan 0.000 0.477 351 Q N 0.572 120.367 119.800 -0.009 0.000 2.187 351 Q HA -0.126 4.217 4.340 0.006 0.000 0.199 351 Q C 1.740 177.760 176.000 0.034 0.000 0.957 351 Q CA 1.203 57.011 55.803 0.008 0.000 0.857 351 Q CB 0.176 28.916 28.738 0.002 0.000 0.929 351 Q HN 0.461 nan 8.270 nan 0.000 0.453 352 E N 0.404 120.635 120.200 0.051 0.000 2.030 352 E HA -0.039 4.314 4.350 0.006 0.000 0.189 352 E C 0.224 176.858 176.600 0.058 0.000 0.974 352 E CA 0.460 56.914 56.400 0.091 0.000 0.807 352 E CB 0.536 30.318 29.700 0.136 0.000 0.771 352 E HN 0.012 nan 8.360 nan 0.000 0.451 353 V N 4.747 124.705 119.914 0.073 0.000 1.973 353 V HA 0.038 4.161 4.120 0.006 0.000 0.255 353 V C 0.345 176.498 176.094 0.099 0.000 1.605 353 V CA 0.006 62.328 62.300 0.037 0.000 1.542 353 V CB -1.520 30.384 31.823 0.135 0.000 1.504 353 V HN 0.284 nan 8.190 nan 0.000 0.505 354 N N 2.040 120.758 118.700 0.030 0.000 2.364 354 N HA 0.439 5.182 4.740 0.006 0.000 0.264 354 N C 1.567 177.097 175.510 0.035 0.000 1.263 354 N CA -0.176 52.910 53.050 0.060 0.000 0.959 354 N CB 1.083 39.589 38.487 0.031 0.000 1.204 354 N HN 0.211 nan 8.380 nan 0.000 0.550 355 A N 0.242 123.087 122.820 0.043 0.000 1.915 355 A HA -0.227 4.096 4.320 0.006 0.000 0.220 355 A C 2.151 179.733 177.584 -0.004 0.000 1.198 355 A CA 2.244 54.290 52.037 0.015 0.000 0.647 355 A CB -1.287 17.727 19.000 0.023 0.000 0.825 355 A HN 0.559 nan 8.150 nan 0.000 0.456 356 V N -0.600 119.326 119.914 0.020 0.000 2.809 356 V HA -0.097 4.026 4.120 0.006 0.000 0.256 356 V C 2.224 178.347 176.094 0.049 0.000 1.080 356 V CA 1.940 64.274 62.300 0.056 0.000 1.102 356 V CB -0.191 31.701 31.823 0.114 0.000 0.705 356 V HN 0.312 nan 8.190 nan 0.000 0.475 357 V N 0.144 120.043 119.914 -0.025 0.000 2.323 357 V HA -0.181 3.943 4.120 0.006 0.000 0.244 357 V C 2.429 178.491 176.094 -0.053 0.000 1.041 357 V CA 2.171 64.427 62.300 -0.074 0.000 1.025 357 V CB -0.491 31.127 31.823 -0.342 0.000 0.656 357 V HN 0.491 nan 8.190 nan 0.000 0.451 358 L N -0.590 120.565 121.223 -0.112 0.000 2.043 358 L HA -0.242 4.101 4.340 0.006 0.000 0.212 358 L C 2.483 179.252 176.870 -0.167 0.000 1.075 358 L CA 1.625 56.360 54.840 -0.175 0.000 0.752 358 L CB -0.615 41.292 42.059 -0.252 0.000 0.891 358 L HN 0.351 nan 8.230 nan 0.000 0.432 359 L N -1.228 119.917 121.223 -0.129 0.000 2.056 359 L HA -0.252 4.091 4.340 0.006 0.000 0.207 359 L C 2.541 179.233 176.870 -0.298 0.000 1.078 359 L CA 1.486 56.225 54.840 -0.168 0.000 0.749 359 L CB -0.549 41.433 42.059 -0.128 0.000 0.901 359 L HN 0.161 nan 8.230 nan 0.000 0.433 360 Y N -0.082 120.020 120.300 -0.330 0.000 2.181 360 Y HA -0.262 4.292 4.550 0.006 0.000 0.288 360 Y C 2.280 178.083 175.900 -0.162 0.000 1.146 360 Y CA 2.059 60.017 58.100 -0.238 0.000 1.164 360 Y CB -0.350 38.161 38.460 0.085 0.000 0.982 360 Y HN 0.199 nan 8.280 nan 0.000 0.515 361 M N -0.289 119.142 119.600 -0.283 0.000 2.149 361 M HA -0.208 4.275 4.480 0.006 0.000 0.261 361 M C 2.427 178.510 176.300 -0.361 0.000 1.064 361 M CA 1.756 56.856 55.300 -0.333 0.000 1.102 361 M CB -0.578 31.911 32.600 -0.186 0.000 1.369 361 M HN 0.418 nan 8.290 nan 0.000 0.408 362 A N -0.082 122.487 122.820 -0.418 0.000 1.897 362 A HA -0.104 4.220 4.320 0.006 0.000 0.215 362 A C 2.204 179.339 177.584 -0.749 0.000 1.181 362 A CA 1.954 53.638 52.037 -0.588 0.000 0.620 362 A CB -1.024 17.531 19.000 -0.741 0.000 0.821 362 A HN 0.432 nan 8.150 nan 0.000 0.443 363 T N 0.083 114.199 114.554 -0.731 0.000 2.746 363 T HA -0.179 4.175 4.350 0.006 0.000 0.267 363 T C 2.043 176.659 174.700 -0.140 0.000 1.039 363 T CA 1.711 63.574 62.100 -0.395 0.000 1.142 363 T CB -0.258 68.488 68.868 -0.203 0.000 0.866 363 T HN 0.593 nan 8.240 nan 0.000 0.444 364 Q N 0.062 119.696 119.800 -0.277 0.000 2.084 364 Q HA -0.031 4.313 4.340 0.006 0.000 0.202 364 Q C 2.297 178.205 176.000 -0.152 0.000 0.978 364 Q CA 1.232 56.904 55.803 -0.218 0.000 0.844 364 Q CB -0.323 28.188 28.738 -0.378 0.000 0.898 364 Q HN 0.535 nan 8.270 nan 0.000 0.426 365 I N 0.374 120.852 120.570 -0.153 0.000 2.233 365 I HA -0.252 3.922 4.170 0.006 0.000 0.243 365 I C 2.536 178.567 176.117 -0.142 0.000 1.093 365 I CA 1.163 62.408 61.300 -0.091 0.000 1.380 365 I CB -0.353 37.666 38.000 0.032 0.000 1.067 365 I HN 0.189 nan 8.210 nan 0.000 0.413 366 S N -0.447 115.213 115.700 -0.067 0.000 2.400 366 S HA -0.242 4.231 4.470 0.006 0.000 0.232 366 S C 2.127 176.541 174.600 -0.310 0.000 1.025 366 S CA 1.679 59.744 58.200 -0.225 0.000 0.993 366 S CB -0.733 62.536 63.200 0.115 0.000 0.808 366 S HN 0.430 nan 8.310 nan 0.000 0.478 367 S N 2.007 117.514 115.700 -0.322 0.000 2.355 367 S HA 0.043 4.517 4.470 0.006 0.000 0.222 367 S C 2.210 176.492 174.600 -0.530 0.000 1.031 367 S CA 1.185 59.065 58.200 -0.535 0.000 0.993 367 S CB -0.987 62.088 63.200 -0.208 0.000 0.859 367 S HN 0.794 nan 8.310 nan 0.000 0.453 368 A N 1.706 124.238 122.820 -0.479 0.000 1.940 368 A HA -0.073 4.250 4.320 0.006 0.000 0.219 368 A C 2.201 179.463 177.584 -0.536 0.000 1.176 368 A CA 1.767 53.411 52.037 -0.654 0.000 0.631 368 A CB -0.535 18.277 19.000 -0.314 0.000 0.814 368 A HN 0.562 nan 8.150 nan 0.000 0.446 369 M N -0.974 118.269 119.600 -0.595 0.000 2.349 369 M HA -0.005 4.479 4.480 0.006 0.000 0.266 369 M C 1.924 177.868 176.300 -0.593 0.000 1.076 369 M CA 1.176 55.974 55.300 -0.835 0.000 1.126 369 M CB -1.208 30.340 32.600 -1.753 0.000 1.392 369 M HN 0.679 nan 8.290 nan 0.000 0.440 370 E N -0.174 119.803 120.200 -0.370 0.000 2.110 370 E HA -0.238 4.115 4.350 0.006 0.000 0.193 370 E C 2.011 178.538 176.600 -0.121 0.000 0.988 370 E CA 1.152 57.480 56.400 -0.121 0.000 0.804 370 E CB -0.114 29.522 29.700 -0.106 0.000 0.745 370 E HN 0.475 nan 8.360 nan 0.000 0.458 371 Y N 0.857 120.949 120.300 -0.347 0.000 2.089 371 Y HA -0.243 4.310 4.550 0.005 0.000 0.282 371 Y C 2.020 177.785 175.900 -0.224 0.000 1.139 371 Y CA 1.385 59.307 58.100 -0.297 0.000 1.123 371 Y CB -0.479 37.666 38.460 -0.525 0.000 0.980 371 Y HN 0.064 nan 8.280 nan 0.000 0.493 372 L N 1.276 122.285 121.223 -0.357 0.000 2.043 372 L HA -0.240 4.104 4.340 0.006 0.000 0.212 372 L C 2.557 179.335 176.870 -0.154 0.000 1.075 372 L CA 2.283 56.939 54.840 -0.308 0.000 0.752 372 L CB -1.475 40.502 42.059 -0.137 0.000 0.891 372 L HN 0.539 nan 8.230 nan 0.000 0.432 373 E N -0.154 119.986 120.200 -0.099 0.000 2.038 373 E HA -0.302 4.052 4.350 0.006 0.000 0.195 373 E C 2.265 178.849 176.600 -0.027 0.000 1.000 373 E CA 1.591 58.002 56.400 0.018 0.000 0.803 373 E CB -0.207 29.572 29.700 0.131 0.000 0.750 373 E HN 0.385 nan 8.360 nan 0.000 0.448 374 K N 0.282 120.627 120.400 -0.091 0.000 2.286 374 K HA -0.206 4.117 4.320 0.006 0.000 0.203 374 K C 1.667 178.194 176.600 -0.123 0.000 1.045 374 K CA 1.441 57.670 56.287 -0.097 0.000 0.935 374 K CB 0.038 32.470 32.500 -0.114 0.000 0.737 374 K HN -0.086 nan 8.250 nan 0.000 0.460 375 K N 0.526 120.815 120.400 -0.185 0.000 2.358 375 K HA 0.084 4.408 4.320 0.006 0.000 0.197 375 K C -0.215 176.472 176.600 0.146 0.000 1.025 375 K CA 0.140 56.365 56.287 -0.103 0.000 1.104 375 K CB 0.392 32.650 32.500 -0.402 0.000 0.855 375 K HN 0.178 nan 8.250 nan 0.000 0.531 376 N N 0.016 118.764 118.700 0.081 0.000 2.725 376 N HA -0.227 4.517 4.740 0.006 0.000 0.249 376 N C -1.245 174.310 175.510 0.074 0.000 1.103 376 N CA 0.817 53.907 53.050 0.067 0.000 0.707 376 N CB -1.675 36.820 38.487 0.014 0.000 1.043 376 N HN 0.085 nan 8.380 nan 0.000 0.553 377 F N 0.814 120.713 119.950 -0.085 0.000 2.411 377 F HA 0.426 4.956 4.527 0.005 0.000 0.355 377 F C 1.219 177.006 175.800 -0.021 0.000 1.117 377 F CA -0.615 57.343 58.000 -0.070 0.000 1.139 377 F CB 0.597 39.536 39.000 -0.101 0.000 1.120 377 F HN -0.080 nan 8.300 nan 0.000 0.493 378 I N 4.867 125.477 120.570 0.067 0.000 2.325 378 I HA 0.071 4.245 4.170 0.006 0.000 0.291 378 I C 1.438 177.620 176.117 0.109 0.000 1.019 378 I CA -0.216 61.147 61.300 0.106 0.000 1.302 378 I CB 0.912 38.957 38.000 0.075 0.000 1.401 378 I HN 0.679 nan 8.210 nan 0.000 0.485 379 H N 7.111 126.222 119.070 0.068 0.000 2.333 379 H HA -0.002 4.557 4.556 0.006 0.000 0.302 379 H C 1.387 176.717 175.328 0.003 0.000 1.075 379 H CA 1.822 57.888 56.048 0.030 0.000 1.348 379 H CB 0.419 30.186 29.762 0.008 0.000 1.393 379 H HN 0.688 nan 8.280 nan 0.000 0.509 380 R N -1.122 119.517 120.500 0.231 0.000 3.606 380 R HA -0.157 4.187 4.340 0.006 0.000 0.439 380 R C -0.452 175.959 176.300 0.184 0.000 0.585 380 R CA 1.419 57.596 56.100 0.129 0.000 1.521 380 R CB -1.228 28.974 30.300 -0.164 0.000 2.112 380 R HN 0.321 nan 8.270 nan 0.000 0.375 381 D N 0.320 120.916 120.400 0.327 0.000 2.879 381 D HA 0.168 4.812 4.640 0.006 0.000 0.351 381 D C -1.332 175.119 176.300 0.252 0.000 1.239 381 D CA -0.382 53.766 54.000 0.246 0.000 0.771 381 D CB 0.430 41.301 40.800 0.119 0.000 1.176 381 D HN 0.018 nan 8.370 nan 0.000 0.496 382 L N 1.746 123.066 121.223 0.162 0.000 2.369 382 L HA 0.629 4.972 4.340 0.006 0.000 0.279 382 L C -0.488 176.403 176.870 0.035 0.000 1.108 382 L CA 0.242 55.038 54.840 -0.075 0.000 0.852 382 L CB 0.393 42.420 42.059 -0.052 0.000 1.169 382 L HN 0.264 nan 8.230 nan 0.000 0.452 383 A N 3.884 126.669 122.820 -0.059 0.000 2.597 383 A HA 0.679 5.002 4.320 0.006 0.000 0.292 383 A C 0.524 178.100 177.584 -0.014 0.000 1.057 383 A CA -0.147 51.812 52.037 -0.130 0.000 0.674 383 A CB 0.369 18.987 19.000 -0.637 0.000 1.278 383 A HN 0.970 nan 8.150 nan 0.000 0.416 384 A N 1.000 123.880 122.820 0.100 0.000 1.917 384 A HA -0.201 4.123 4.320 0.006 0.000 0.219 384 A C 1.978 179.625 177.584 0.105 0.000 1.182 384 A CA 2.255 54.359 52.037 0.112 0.000 0.633 384 A CB -0.708 18.401 19.000 0.180 0.000 0.819 384 A HN 1.188 nan 8.150 nan 0.000 0.448 385 R N -0.973 119.575 120.500 0.079 0.000 2.200 385 R HA -0.070 4.274 4.340 0.006 0.000 0.234 385 R C 0.563 177.037 176.300 0.290 0.000 1.127 385 R CA 1.621 57.821 56.100 0.167 0.000 0.989 385 R CB -0.496 29.862 30.300 0.096 0.000 0.869 385 R HN 0.359 nan 8.270 nan 0.000 0.459 386 N N -0.068 118.688 118.700 0.094 0.000 2.230 386 N HA 0.117 4.861 4.740 0.006 0.000 0.202 386 N C -0.708 174.705 175.510 -0.163 0.000 1.119 386 N CA -0.033 52.936 53.050 -0.135 0.000 0.851 386 N CB 0.424 38.811 38.487 -0.166 0.000 0.990 386 N HN 0.172 nan 8.380 nan 0.000 0.497 387 C N 0.424 119.741 119.300 0.029 0.000 2.399 387 C HA 0.602 5.066 4.460 0.006 0.000 0.348 387 C C -0.201 174.855 174.990 0.111 0.000 1.183 387 C CA -0.801 58.227 59.018 0.016 0.000 2.023 387 C CB 1.357 29.088 27.740 -0.015 0.000 2.361 387 C HN 0.097 nan 8.230 nan 0.000 0.521 388 L N 1.537 122.788 121.223 0.047 0.000 2.354 388 L HA 0.720 5.063 4.340 0.006 0.000 0.264 388 L C -0.558 176.274 176.870 -0.063 0.000 1.008 388 L CA -0.443 54.412 54.840 0.025 0.000 0.819 388 L CB 1.970 44.042 42.059 0.021 0.000 1.339 388 L HN 0.478 nan 8.230 nan 0.000 0.420 389 V N 1.596 121.449 119.914 -0.102 0.000 2.376 389 V HA 0.766 4.890 4.120 0.006 0.000 0.287 389 V C 0.592 176.653 176.094 -0.055 0.000 1.015 389 V CA -0.615 61.564 62.300 -0.202 0.000 0.834 389 V CB 0.956 32.426 31.823 -0.589 0.000 1.001 389 V HN 0.866 nan 8.190 nan 0.000 0.428 390 G N 2.791 111.570 108.800 -0.035 0.000 2.510 390 G HA2 0.475 4.438 3.960 0.006 0.000 0.280 390 G HA3 0.475 4.438 3.960 0.006 0.000 0.280 390 G C -0.371 174.611 174.900 0.136 0.000 1.386 390 G CA -0.401 44.741 45.100 0.070 0.000 1.047 390 G HN 0.647 nan 8.290 nan 0.000 0.527 391 E N 0.086 120.380 120.200 0.157 0.000 2.373 391 E HA 0.174 4.527 4.350 0.006 0.000 0.267 391 E C 0.195 176.790 176.600 -0.008 0.000 1.032 391 E CA 0.068 56.552 56.400 0.139 0.000 0.889 391 E CB 0.205 29.982 29.700 0.128 0.000 0.984 391 E HN 0.418 nan 8.360 nan 0.000 0.425 392 N N 3.320 121.935 118.700 -0.141 0.000 2.815 392 N HA -0.228 4.516 4.740 0.006 0.000 0.248 392 N C -0.993 174.472 175.510 -0.076 0.000 1.110 392 N CA 1.126 54.068 53.050 -0.180 0.000 0.699 392 N CB -2.090 36.384 38.487 -0.021 0.000 1.040 392 N HN 0.825 nan 8.380 nan 0.000 0.555 393 H N -2.351 116.720 119.070 0.001 0.000 2.791 393 H HA -0.177 4.382 4.556 0.006 0.000 0.302 393 H C 0.476 175.837 175.328 0.055 0.000 1.198 393 H CA 0.835 56.889 56.048 0.009 0.000 1.145 393 H CB -1.214 28.643 29.762 0.159 0.000 1.385 393 H HN 0.446 nan 8.280 nan 0.000 0.409 394 L N 1.220 122.476 121.223 0.056 0.000 2.319 394 L HA 0.398 4.741 4.340 0.006 0.000 0.280 394 L C -0.057 176.764 176.870 -0.081 0.000 1.099 394 L CA -0.500 54.350 54.840 0.016 0.000 0.828 394 L CB 0.698 42.771 42.059 0.023 0.000 1.150 394 L HN 0.087 nan 8.230 nan 0.000 0.442 395 V N 5.290 125.128 119.914 -0.126 0.000 2.444 395 V HA 0.361 4.485 4.120 0.006 0.000 0.294 395 V C -0.388 175.642 176.094 -0.107 0.000 1.022 395 V CA -0.778 61.442 62.300 -0.132 0.000 0.850 395 V CB 1.968 33.692 31.823 -0.166 0.000 0.992 395 V HN 0.661 nan 8.190 nan 0.000 0.426 396 K N 3.083 123.435 120.400 -0.080 0.000 2.182 396 K HA 0.648 4.972 4.320 0.006 0.000 0.262 396 K C -0.727 175.827 176.600 -0.076 0.000 0.957 396 K CA -0.429 55.817 56.287 -0.068 0.000 0.842 396 K CB 2.051 34.520 32.500 -0.052 0.000 1.099 396 K HN 0.441 nan 8.250 nan 0.000 0.438 397 V N 2.791 122.650 119.914 -0.092 0.000 2.583 397 V HA 0.642 4.765 4.120 0.006 0.000 0.287 397 V C 0.121 176.156 176.094 -0.098 0.000 1.051 397 V CA -0.062 62.170 62.300 -0.113 0.000 1.010 397 V CB 0.933 32.665 31.823 -0.153 0.000 0.988 397 V HN 0.944 nan 8.190 nan 0.000 0.478 398 A N 3.727 126.454 122.820 -0.156 0.000 2.566 398 A HA 0.862 5.186 4.320 0.006 0.000 0.291 398 A C -1.328 176.032 177.584 -0.374 0.000 1.278 398 A CA -0.431 51.435 52.037 -0.285 0.000 0.711 398 A CB 1.907 20.653 19.000 -0.424 0.000 1.332 398 A HN 0.638 nan 8.150 nan 0.000 0.478 399 D N -0.907 119.124 120.400 -0.616 0.000 2.452 399 D HA 0.390 5.034 4.640 0.006 0.000 0.226 399 D C -1.139 174.919 176.300 -0.404 0.000 1.366 399 D CA -0.233 53.461 54.000 -0.511 0.000 0.986 399 D CB 0.413 40.968 40.800 -0.409 0.000 1.420 399 D HN 0.292 nan 8.370 nan 0.000 0.583 400 F N 1.310 121.255 119.950 -0.008 0.000 2.727 400 F HA 0.282 4.812 4.527 0.006 0.000 0.302 400 F C 1.902 177.715 175.800 0.020 0.000 1.097 400 F CA -0.119 57.888 58.000 0.012 0.000 1.330 400 F CB 0.749 39.813 39.000 0.107 0.000 1.084 400 F HN 0.583 nan 8.300 nan 0.000 0.578 401 G N 1.792 110.637 108.800 0.075 0.000 2.324 401 G HA2 -0.276 3.688 3.960 0.006 0.000 0.292 401 G HA3 -0.276 3.688 3.960 0.006 0.000 0.292 401 G C 0.572 175.454 174.900 -0.030 0.000 1.079 401 G CA 0.052 45.151 45.100 -0.003 0.000 1.026 401 G HN 0.466 nan 8.290 nan 0.000 0.506 402 L N 0.523 121.712 121.223 -0.057 0.000 2.492 402 L HA 0.024 4.367 4.340 0.006 0.000 0.223 402 L C 2.784 179.291 176.870 -0.605 0.000 1.132 402 L CA 1.251 56.025 54.840 -0.110 0.000 0.850 402 L CB -0.200 41.961 42.059 0.170 0.000 0.966 402 L HN 0.612 nan 8.230 nan 0.000 0.454 403 S N -0.521 114.622 115.700 -0.928 0.000 2.507 403 S HA -0.104 4.369 4.470 0.006 0.000 0.235 403 S C 1.926 176.290 174.600 -0.393 0.000 0.988 403 S CA 0.447 58.020 58.200 -1.044 0.000 0.944 403 S CB -0.100 62.678 63.200 -0.703 0.000 0.762 403 S HN 0.420 nan 8.310 nan 0.000 0.526 404 R N -0.316 120.036 120.500 -0.246 0.000 2.156 404 R HA 0.330 4.674 4.340 0.006 0.000 0.207 404 R C 2.234 178.492 176.300 -0.069 0.000 1.040 404 R CA 0.783 56.819 56.100 -0.107 0.000 1.013 404 R CB -0.316 29.951 30.300 -0.056 0.000 0.931 404 R HN 0.444 nan 8.270 nan 0.000 0.465 405 L N 0.872 122.051 121.223 -0.074 0.000 2.095 405 L HA 0.096 4.440 4.340 0.006 0.000 0.204 405 L C 0.844 177.710 176.870 -0.006 0.000 1.080 405 L CA 0.866 55.689 54.840 -0.029 0.000 0.759 405 L CB -0.330 41.722 42.059 -0.012 0.000 0.914 405 L HN 0.065 nan 8.230 nan 0.000 0.439 406 M N 1.106 120.713 119.600 0.011 0.000 2.186 406 M HA -0.170 4.314 4.480 0.006 0.000 0.488 406 M C 0.002 176.354 176.300 0.087 0.000 1.332 406 M CA 1.490 56.862 55.300 0.121 0.000 0.684 406 M CB -0.277 32.462 32.600 0.232 0.000 1.962 406 M HN 0.383 nan 8.290 nan 0.000 0.552 407 T N 4.815 119.422 114.554 0.088 0.000 3.141 407 T HA 0.714 5.068 4.350 0.006 0.000 0.377 407 T C -0.115 174.633 174.700 0.080 0.000 1.258 407 T CA 0.322 62.462 62.100 0.066 0.000 1.263 407 T CB -0.390 68.499 68.868 0.035 0.000 1.066 407 T HN 1.409 nan 8.240 nan 0.000 0.546 408 G N 3.243 112.101 108.800 0.097 0.000 2.292 408 G HA2 0.056 4.020 3.960 0.006 0.000 0.194 408 G HA3 0.056 4.020 3.960 0.006 0.000 0.194 408 G C -0.709 174.262 174.900 0.119 0.000 1.329 408 G CA 0.024 45.183 45.100 0.098 0.000 1.100 408 G HN 0.445 nan 8.290 nan 0.000 0.470 409 D N -0.479 119.993 120.400 0.120 0.000 2.501 409 D HA 0.406 5.049 4.640 0.006 0.000 0.226 409 D C 1.788 178.173 176.300 0.141 0.000 1.198 409 D CA 1.156 55.231 54.000 0.125 0.000 0.830 409 D CB 0.424 41.289 40.800 0.108 0.000 1.014 409 D HN 0.265 nan 8.370 nan 0.000 0.496 410 T N -0.947 113.684 114.554 0.128 0.000 2.901 410 T HA 0.050 4.404 4.350 0.006 0.000 0.252 410 T C 0.062 174.705 174.700 -0.095 0.000 1.035 410 T CA 0.639 62.765 62.100 0.043 0.000 1.142 410 T CB -0.001 68.811 68.868 -0.093 0.000 0.869 410 T HN 0.085 nan 8.240 nan 0.000 0.442 411 Y N 2.423 122.808 120.300 0.142 0.000 2.385 411 Y HA 0.420 4.973 4.550 0.006 0.000 0.341 411 Y C 0.310 176.302 175.900 0.153 0.000 0.965 411 Y CA -0.963 57.225 58.100 0.146 0.000 1.180 411 Y CB 0.612 39.133 38.460 0.101 0.000 1.139 411 Y HN -0.058 nan 8.280 nan 0.000 0.502 412 T N 2.210 116.944 114.554 0.299 0.000 2.875 412 T HA 0.615 4.969 4.350 0.006 0.000 0.284 412 T C 0.318 175.179 174.700 0.268 0.000 0.995 412 T CA -0.907 61.336 62.100 0.239 0.000 1.060 412 T CB 1.301 70.287 68.868 0.197 0.000 0.967 412 T HN 0.758 nan 8.240 nan 0.000 0.476 413 A N 2.080 125.020 122.820 0.199 0.000 2.531 413 A HA 0.252 4.576 4.320 0.006 0.000 0.236 413 A C 0.385 178.086 177.584 0.195 0.000 1.062 413 A CA 0.083 52.227 52.037 0.178 0.000 0.760 413 A CB -0.134 18.927 19.000 0.101 0.000 0.995 413 A HN 1.031 nan 8.150 nan 0.000 0.501 414 H N 1.357 120.459 119.070 0.054 0.000 3.061 414 H HA 0.359 4.919 4.556 0.006 0.000 0.210 414 H C 0.251 175.570 175.328 -0.015 0.000 1.326 414 H CA 0.604 56.626 56.048 -0.043 0.000 1.380 414 H CB 0.272 29.936 29.762 -0.164 0.000 2.147 414 H HN 1.687 nan 8.280 nan 0.000 0.562 415 A N 0.046 122.875 122.820 0.015 0.000 3.115 415 A HA -0.119 4.204 4.320 0.006 0.000 0.255 415 A C 1.749 179.375 177.584 0.070 0.000 1.380 415 A CA 1.541 53.592 52.037 0.022 0.000 0.806 415 A CB -2.003 17.001 19.000 0.006 0.000 1.044 415 A HN 1.548 nan 8.150 nan 0.000 0.589 416 G N -1.812 107.036 108.800 0.080 0.000 2.396 416 G HA2 0.129 4.093 3.960 0.006 0.000 0.242 416 G HA3 0.129 4.093 3.960 0.006 0.000 0.242 416 G C 1.164 176.132 174.900 0.113 0.000 1.069 416 G CA 1.284 46.430 45.100 0.078 0.000 0.633 416 G HN 2.556 nan 8.290 nan 0.000 0.517 417 A N 1.057 123.983 122.820 0.177 0.000 2.454 417 A HA 0.579 4.903 4.320 0.006 0.000 0.260 417 A C 0.460 178.270 177.584 0.376 0.000 1.106 417 A CA 0.390 52.587 52.037 0.267 0.000 0.780 417 A CB 0.298 19.556 19.000 0.430 0.000 1.044 417 A HN 0.380 nan 8.150 nan 0.000 0.498 418 K N 1.888 122.456 120.400 0.281 0.000 2.185 418 K HA 0.499 4.822 4.320 0.006 0.000 0.269 418 K C -1.633 175.231 176.600 0.440 0.000 0.987 418 K CA -0.101 56.392 56.287 0.344 0.000 0.865 418 K CB 1.313 33.918 32.500 0.175 0.000 1.090 418 K HN 0.569 nan 8.250 nan 0.000 0.450 419 F N 3.488 123.575 119.950 0.228 0.000 2.495 419 F HA 0.285 4.816 4.527 0.007 0.000 0.327 419 F C -1.804 174.126 175.800 0.216 0.000 1.103 419 F CA -2.622 55.490 58.000 0.187 0.000 0.949 419 F CB 1.697 40.651 39.000 -0.075 0.000 1.142 419 F HN 0.321 nan 8.300 nan 0.000 0.457 420 P HA 0.230 nan 4.420 nan 0.000 0.219 420 P C 1.180 178.693 177.300 0.355 0.000 1.832 420 P CA 0.216 63.389 63.100 0.122 0.000 1.014 420 P CB -0.259 31.373 31.700 -0.114 0.000 1.939 421 I N 0.759 121.500 120.570 0.286 0.000 2.161 421 I HA -0.381 3.793 4.170 0.006 0.000 0.246 421 I C 2.025 178.256 176.117 0.190 0.000 1.048 421 I CA 1.927 63.352 61.300 0.209 0.000 1.314 421 I CB -0.594 37.482 38.000 0.125 0.000 1.014 421 I HN 0.223 nan 8.210 nan 0.000 0.418 422 K N -0.662 119.861 120.400 0.205 0.000 2.439 422 K HA -0.119 4.205 4.320 0.006 0.000 0.197 422 K C 1.629 178.234 176.600 0.008 0.000 1.041 422 K CA 0.908 57.228 56.287 0.055 0.000 0.970 422 K CB -0.008 32.428 32.500 -0.107 0.000 0.773 422 K HN 0.532 nan 8.250 nan 0.000 0.479 423 W N 1.230 122.667 121.300 0.229 0.000 3.013 423 W HA 0.087 4.752 4.660 0.007 0.000 0.280 423 W C 0.203 176.925 176.519 0.338 0.000 1.249 423 W CA -0.090 57.435 57.345 0.300 0.000 1.577 423 W CB 0.280 29.864 29.460 0.207 0.000 1.057 423 W HN -0.186 nan 8.180 nan 0.000 0.613 424 T N 1.918 116.703 114.554 0.384 0.000 2.851 424 T HA 0.415 4.768 4.350 0.006 0.000 0.298 424 T C 0.453 174.996 174.700 -0.261 0.000 0.977 424 T CA -0.211 61.976 62.100 0.146 0.000 1.126 424 T CB 1.727 70.709 68.868 0.191 0.000 0.916 424 T HN -0.022 nan 8.240 nan 0.000 0.529 425 A N 5.224 127.713 122.820 -0.552 0.000 2.386 425 A HA 0.441 4.764 4.320 0.006 0.000 0.248 425 A C -1.165 175.916 177.584 -0.839 0.000 1.082 425 A CA -1.439 49.862 52.037 -1.227 0.000 0.789 425 A CB -0.094 18.443 19.000 -0.772 0.000 1.025 425 A HN 0.512 nan 8.150 nan 0.000 0.490 426 P HA -0.208 nan 4.420 nan 0.000 0.216 426 P C 1.321 178.452 177.300 -0.281 0.000 1.150 426 P CA 1.704 64.478 63.100 -0.543 0.000 0.843 426 P CB 0.123 31.080 31.700 -1.238 0.000 0.787 427 E N -0.500 119.465 120.200 -0.392 0.000 2.208 427 E HA -0.074 4.280 4.350 0.006 0.000 0.193 427 E C 1.522 178.019 176.600 -0.172 0.000 0.988 427 E CA 1.316 57.624 56.400 -0.153 0.000 0.828 427 E CB -1.022 28.563 29.700 -0.192 0.000 0.763 427 E HN 0.163 nan 8.360 nan 0.000 0.478 428 S N 1.116 116.589 115.700 -0.378 0.000 2.414 428 S HA 0.069 4.543 4.470 0.006 0.000 0.227 428 S C 2.132 176.621 174.600 -0.185 0.000 1.022 428 S CA 0.560 58.428 58.200 -0.555 0.000 0.958 428 S CB -0.161 62.370 63.200 -1.116 0.000 0.797 428 S HN 0.171 nan 8.310 nan 0.000 0.493 429 L N 1.047 122.159 121.223 -0.185 0.000 2.005 429 L HA -0.041 4.303 4.340 0.006 0.000 0.207 429 L C 2.787 179.480 176.870 -0.294 0.000 1.072 429 L CA 1.375 56.095 54.840 -0.200 0.000 0.744 429 L CB -0.588 41.377 42.059 -0.157 0.000 0.895 429 L HN 0.334 nan 8.230 nan 0.000 0.433 430 A N -1.448 121.148 122.820 -0.373 0.000 1.975 430 A HA -0.100 4.224 4.320 0.006 0.000 0.215 430 A C 1.516 178.735 177.584 -0.609 0.000 1.170 430 A CA 1.128 52.794 52.037 -0.617 0.000 0.656 430 A CB -0.309 18.215 19.000 -0.793 0.000 0.821 430 A HN 0.489 nan 8.150 nan 0.000 0.449 431 Y N -2.417 117.823 120.300 -0.099 0.000 2.527 431 Y HA 0.251 4.805 4.550 0.006 0.000 0.247 431 Y C 0.677 176.580 175.900 0.006 0.000 1.138 431 Y CA -0.180 57.892 58.100 -0.045 0.000 1.228 431 Y CB 0.117 38.550 38.460 -0.045 0.000 1.252 431 Y HN 0.396 nan 8.280 nan 0.000 0.531 432 N N 1.768 120.552 118.700 0.139 0.000 2.740 432 N HA -0.214 4.530 4.740 0.006 0.000 0.248 432 N C -0.975 174.704 175.510 0.281 0.000 1.062 432 N CA 0.714 53.934 53.050 0.284 0.000 0.704 432 N CB -0.680 37.993 38.487 0.311 0.000 0.968 432 N HN 0.498 nan 8.380 nan 0.000 0.547 433 K N 0.201 120.649 120.400 0.081 0.000 2.316 433 K HA 0.418 4.742 4.320 0.006 0.000 0.267 433 K C -0.904 175.653 176.600 -0.071 0.000 1.025 433 K CA -0.597 55.734 56.287 0.074 0.000 0.896 433 K CB 0.738 33.248 32.500 0.018 0.000 1.124 433 K HN -0.047 nan 8.250 nan 0.000 0.451 434 F N 1.506 121.479 119.950 0.037 0.000 2.422 434 F HA 0.462 4.993 4.527 0.007 0.000 0.333 434 F C 0.580 176.395 175.800 0.025 0.000 1.095 434 F CA -0.151 57.867 58.000 0.030 0.000 1.038 434 F CB 2.047 41.057 39.000 0.017 0.000 1.156 434 F HN 0.825 nan 8.300 nan 0.000 0.483 435 S N 2.509 118.322 115.700 0.188 0.000 2.636 435 S HA 0.338 4.812 4.470 0.006 0.000 0.268 435 S C 0.379 175.071 174.600 0.152 0.000 1.159 435 S CA -0.871 57.406 58.200 0.128 0.000 0.815 435 S CB 0.924 64.163 63.200 0.066 0.000 1.130 435 S HN 0.607 nan 8.310 nan 0.000 0.471 436 I N 1.478 122.131 120.570 0.137 0.000 2.145 436 I HA -0.201 3.973 4.170 0.006 0.000 0.244 436 I C 1.827 178.045 176.117 0.170 0.000 1.075 436 I CA 1.976 63.387 61.300 0.185 0.000 1.332 436 I CB -0.772 37.315 38.000 0.145 0.000 1.033 436 I HN 0.701 nan 8.210 nan 0.000 0.410 437 K N 0.870 121.320 120.400 0.082 0.000 2.209 437 K HA -0.093 4.230 4.320 0.006 0.000 0.204 437 K C 2.075 178.743 176.600 0.112 0.000 1.048 437 K CA 1.476 57.791 56.287 0.047 0.000 0.940 437 K CB -0.514 31.995 32.500 0.015 0.000 0.729 437 K HN 0.598 nan 8.250 nan 0.000 0.451 438 S N 0.640 116.412 115.700 0.119 0.000 2.461 438 S HA -0.049 4.425 4.470 0.006 0.000 0.228 438 S C 1.376 176.149 174.600 0.290 0.000 1.005 438 S CA 0.583 58.862 58.200 0.131 0.000 0.942 438 S CB 0.063 63.242 63.200 -0.035 0.000 0.776 438 S HN 0.104 nan 8.310 nan 0.000 0.514 439 D N 1.784 122.384 120.400 0.332 0.000 2.183 439 D HA 0.020 4.664 4.640 0.006 0.000 0.203 439 D C 2.068 178.717 176.300 0.582 0.000 0.969 439 D CA 0.732 54.999 54.000 0.445 0.000 0.842 439 D CB -0.269 40.803 40.800 0.453 0.000 0.957 439 D HN 0.320 nan 8.370 nan 0.000 0.484 440 V N 0.935 121.065 119.914 0.359 0.000 2.295 440 V HA -0.195 3.929 4.120 0.006 0.000 0.246 440 V C 2.233 178.521 176.094 0.323 0.000 1.049 440 V CA 1.229 63.576 62.300 0.078 0.000 1.024 440 V CB -0.503 31.145 31.823 -0.290 0.000 0.648 440 V HN 0.379 nan 8.190 nan 0.000 0.447 441 W N 1.284 122.705 121.300 0.202 0.000 2.338 441 W HA -0.247 4.416 4.660 0.006 0.000 0.304 441 W C 2.471 179.239 176.519 0.416 0.000 1.212 441 W CA 2.455 59.987 57.345 0.312 0.000 1.264 441 W CB -0.460 29.131 29.460 0.218 0.000 1.142 441 W HN 0.301 nan 8.180 nan 0.000 0.512 442 A N 0.120 123.362 122.820 0.703 0.000 1.933 442 A HA -0.234 4.089 4.320 0.006 0.000 0.218 442 A C 1.907 179.806 177.584 0.525 0.000 1.175 442 A CA 1.593 54.014 52.037 0.639 0.000 0.628 442 A CB -1.578 17.749 19.000 0.544 0.000 0.814 442 A HN 0.346 nan 8.150 nan 0.000 0.444 443 F N 1.249 121.401 119.950 0.336 0.000 2.095 443 F HA -0.089 4.442 4.527 0.006 0.000 0.298 443 F C 2.316 178.195 175.800 0.131 0.000 1.104 443 F CA 1.596 59.749 58.000 0.254 0.000 1.232 443 F CB -0.747 38.496 39.000 0.404 0.000 0.987 443 F HN 0.203 nan 8.300 nan 0.000 0.475 444 G N -0.265 108.533 108.800 -0.003 0.000 2.422 444 G HA2 -0.203 3.761 3.960 0.006 0.000 0.218 444 G HA3 -0.203 3.761 3.960 0.006 0.000 0.218 444 G C 1.721 176.570 174.900 -0.084 0.000 1.146 444 G CA 1.197 46.015 45.100 -0.470 0.000 0.769 444 G HN 0.357 nan 8.290 nan 0.000 0.547 445 V N 0.809 120.937 119.914 0.356 0.000 2.358 445 V HA -0.119 4.004 4.120 0.006 0.000 0.246 445 V C 2.635 178.888 176.094 0.264 0.000 1.047 445 V CA 1.534 64.024 62.300 0.318 0.000 1.035 445 V CB -0.519 31.343 31.823 0.064 0.000 0.658 445 V HN 0.361 nan 8.190 nan 0.000 0.452 446 L N -0.288 121.079 121.223 0.239 0.000 2.083 446 L HA -0.099 4.245 4.340 0.006 0.000 0.209 446 L C 2.152 179.016 176.870 -0.011 0.000 1.083 446 L CA 1.720 56.669 54.840 0.180 0.000 0.752 446 L CB -0.703 41.426 42.059 0.117 0.000 0.899 446 L HN 0.196 nan 8.230 nan 0.000 0.433 447 L N -2.036 119.068 121.223 -0.198 0.000 2.083 447 L HA -0.249 4.094 4.340 0.006 0.000 0.209 447 L C 2.369 179.210 176.870 -0.048 0.000 1.083 447 L CA 1.692 56.388 54.840 -0.241 0.000 0.752 447 L CB -0.499 41.331 42.059 -0.382 0.000 0.899 447 L HN 0.517 nan 8.230 nan 0.000 0.433 448 W N 0.960 122.202 121.300 -0.097 0.000 2.418 448 W HA -0.149 4.515 4.660 0.006 0.000 0.292 448 W C 2.386 178.895 176.519 -0.016 0.000 1.213 448 W CA 1.208 58.546 57.345 -0.011 0.000 1.283 448 W CB 0.129 29.652 29.460 0.106 0.000 1.119 448 W HN 0.076 nan 8.180 nan 0.000 0.542 449 E N 0.293 120.681 120.200 0.313 0.000 2.058 449 E HA -0.276 4.077 4.350 0.006 0.000 0.194 449 E C 2.080 178.662 176.600 -0.031 0.000 0.997 449 E CA 1.950 58.472 56.400 0.204 0.000 0.801 449 E CB -0.552 29.334 29.700 0.311 0.000 0.746 449 E HN 0.371 nan 8.360 nan 0.000 0.450 450 I N 1.031 121.553 120.570 -0.080 0.000 2.179 450 I HA -0.263 3.910 4.170 0.006 0.000 0.242 450 I C 2.513 178.421 176.117 -0.349 0.000 1.088 450 I CA 1.058 62.239 61.300 -0.199 0.000 1.357 450 I CB -0.267 37.616 38.000 -0.196 0.000 1.051 450 I HN 0.074 nan 8.210 nan 0.000 0.409 451 A N 0.221 122.851 122.820 -0.317 0.000 2.014 451 A HA -0.147 4.177 4.320 0.006 0.000 0.218 451 A C 2.188 179.572 177.584 -0.334 0.000 1.163 451 A CA 1.861 53.699 52.037 -0.333 0.000 0.652 451 A CB -0.845 17.996 19.000 -0.266 0.000 0.808 451 A HN 0.523 nan 8.150 nan 0.000 0.449 452 T N -6.289 108.004 114.554 -0.436 0.000 3.122 452 T HA 0.196 4.550 4.350 0.006 0.000 0.250 452 T C 0.302 174.984 174.700 -0.029 0.000 1.067 452 T CA 0.198 62.078 62.100 -0.367 0.000 0.966 452 T CB -0.788 67.569 68.868 -0.852 0.000 1.002 452 T HN 0.531 nan 8.240 nan 0.000 0.542 453 Y N 0.993 121.190 120.300 -0.172 0.000 3.589 453 Y HA -0.138 4.416 4.550 0.006 0.000 0.218 453 Y C 1.392 177.270 175.900 -0.037 0.000 1.234 453 Y CA 0.789 58.838 58.100 -0.086 0.000 1.576 453 Y CB -1.949 36.461 38.460 -0.083 0.000 1.487 453 Y HN 0.708 nan 8.280 nan 0.000 0.616 454 G N -0.947 107.892 108.800 0.066 0.000 2.131 454 G HA2 -0.273 3.691 3.960 0.006 0.000 0.201 454 G HA3 -0.273 3.691 3.960 0.006 0.000 0.201 454 G C 0.160 175.152 174.900 0.153 0.000 1.000 454 G CA -0.103 45.073 45.100 0.126 0.000 0.680 454 G HN 0.359 nan 8.290 nan 0.000 0.514 455 M N 1.079 120.745 119.600 0.109 0.000 2.240 455 M HA 0.330 4.814 4.480 0.006 0.000 0.333 455 M C 0.955 177.481 176.300 0.376 0.000 1.110 455 M CA 0.162 55.573 55.300 0.185 0.000 1.173 455 M CB 0.750 33.403 32.600 0.088 0.000 1.458 455 M HN 0.150 nan 8.290 nan 0.000 0.458 456 S N 2.627 118.523 115.700 0.327 0.000 2.564 456 S HA 0.245 4.718 4.470 0.006 0.000 0.278 456 S C -2.182 172.532 174.600 0.190 0.000 1.333 456 S CA -1.028 57.339 58.200 0.278 0.000 1.048 456 S CB 0.125 63.449 63.200 0.207 0.000 0.900 456 S HN 0.368 nan 8.310 nan 0.000 0.505 457 P HA 0.115 nan 4.420 nan 0.000 0.269 457 P C -0.881 176.154 177.300 -0.440 0.000 1.215 457 P CA -0.179 62.503 63.100 -0.696 0.000 0.780 457 P CB -0.085 31.101 31.700 -0.857 0.000 0.898 458 Y N -1.131 118.816 120.300 -0.588 0.000 2.976 458 Y HA -0.179 4.374 4.550 0.006 0.000 0.184 458 Y C -1.791 174.037 175.900 -0.120 0.000 1.493 458 Y CA -0.580 57.344 58.100 -0.294 0.000 0.851 458 Y CB -2.351 35.984 38.460 -0.208 0.000 1.355 458 Y HN 0.370 nan 8.280 nan 0.000 0.382 459 P HA 0.208 nan 4.420 nan 0.000 0.267 459 P C 1.177 178.532 177.300 0.092 0.000 1.209 459 P CA 1.696 64.856 63.100 0.100 0.000 0.763 459 P CB 1.085 32.880 31.700 0.157 0.000 0.816 460 G N 3.121 111.969 108.800 0.079 0.000 2.320 460 G HA2 -0.266 3.698 3.960 0.006 0.000 0.242 460 G HA3 -0.266 3.698 3.960 0.006 0.000 0.242 460 G C 0.233 175.159 174.900 0.043 0.000 1.033 460 G CA -0.202 44.933 45.100 0.059 0.000 0.620 460 G HN 0.504 nan 8.290 nan 0.000 0.517 461 I N 2.943 123.542 120.570 0.047 0.000 2.529 461 I HA 0.388 4.562 4.170 0.006 0.000 0.284 461 I C 0.657 176.785 176.117 0.017 0.000 1.082 461 I CA -0.126 61.185 61.300 0.018 0.000 1.406 461 I CB 0.647 38.655 38.000 0.012 0.000 1.405 461 I HN 0.468 nan 8.210 nan 0.000 0.548 462 D N 4.816 125.216 120.400 0.000 0.000 2.329 462 D HA 0.235 4.878 4.640 0.006 0.000 0.246 462 D C 0.849 177.143 176.300 -0.010 0.000 1.111 462 D CA -0.641 53.362 54.000 0.007 0.000 0.941 462 D CB 0.983 41.786 40.800 0.006 0.000 1.169 462 D HN 0.399 nan 8.370 nan 0.000 0.441 463 L N 1.148 122.377 121.223 0.010 0.000 2.043 463 L HA -0.230 4.114 4.340 0.006 0.000 0.212 463 L C 2.573 179.440 176.870 -0.004 0.000 1.075 463 L CA 1.768 56.612 54.840 0.007 0.000 0.752 463 L CB -0.992 41.096 42.059 0.048 0.000 0.891 463 L HN 0.674 nan 8.230 nan 0.000 0.432 464 S N -0.488 115.213 115.700 0.002 0.000 2.420 464 S HA -0.262 4.212 4.470 0.006 0.000 0.237 464 S C 1.709 176.305 174.600 -0.007 0.000 1.023 464 S CA 1.334 59.533 58.200 -0.002 0.000 0.991 464 S CB -0.370 62.828 63.200 -0.005 0.000 0.792 464 S HN 0.606 nan 8.310 nan 0.000 0.488 465 Q N 0.007 119.792 119.800 -0.025 0.000 2.198 465 Q HA 0.311 4.655 4.340 0.006 0.000 0.209 465 Q C 1.498 177.460 176.000 -0.063 0.000 0.848 465 Q CA -0.037 55.745 55.803 -0.035 0.000 0.974 465 Q CB 0.520 29.228 28.738 -0.051 0.000 1.115 465 Q HN 0.455 nan 8.270 nan 0.000 0.494 466 V N 0.124 119.985 119.914 -0.088 0.000 2.307 466 V HA -0.282 3.841 4.120 0.006 0.000 0.245 466 V C 1.850 177.881 176.094 -0.106 0.000 1.045 466 V CA 1.898 64.076 62.300 -0.204 0.000 1.024 466 V CB -0.571 31.073 31.823 -0.298 0.000 0.651 466 V HN 0.414 nan 8.190 nan 0.000 0.449 467 Y N 1.610 121.848 120.300 -0.104 0.000 2.114 467 Y HA -0.293 4.260 4.550 0.006 0.000 0.284 467 Y C 2.679 178.599 175.900 0.033 0.000 1.143 467 Y CA 2.372 60.456 58.100 -0.027 0.000 1.135 467 Y CB -0.244 38.197 38.460 -0.033 0.000 0.980 467 Y HN 0.431 nan 8.280 nan 0.000 0.499 468 E N 0.525 120.813 120.200 0.146 0.000 2.097 468 E HA -0.241 4.112 4.350 0.006 0.000 0.196 468 E C 1.891 178.461 176.600 -0.051 0.000 1.000 468 E CA 2.331 58.759 56.400 0.046 0.000 0.804 468 E CB -0.852 28.875 29.700 0.045 0.000 0.740 468 E HN 0.621 nan 8.360 nan 0.000 0.454 469 L N 0.003 121.196 121.223 -0.050 0.000 2.012 469 L HA -0.177 4.167 4.340 0.006 0.000 0.210 469 L C 2.764 179.659 176.870 0.041 0.000 1.073 469 L CA 1.355 56.179 54.840 -0.026 0.000 0.748 469 L CB -0.652 41.381 42.059 -0.044 0.000 0.891 469 L HN 0.222 nan 8.230 nan 0.000 0.431 470 L N -0.445 120.785 121.223 0.012 0.000 2.046 470 L HA -0.218 4.126 4.340 0.006 0.000 0.208 470 L C 2.552 179.413 176.870 -0.015 0.000 1.077 470 L CA 1.276 56.173 54.840 0.096 0.000 0.747 470 L CB -0.596 41.550 42.059 0.145 0.000 0.896 470 L HN 0.292 nan 8.230 nan 0.000 0.432 471 E N 0.159 120.192 120.200 -0.279 0.000 2.171 471 E HA -0.206 4.147 4.350 0.006 0.000 0.197 471 E C 1.405 177.751 176.600 -0.423 0.000 0.997 471 E CA 0.927 56.934 56.400 -0.654 0.000 0.810 471 E CB 0.165 29.603 29.700 -0.436 0.000 0.738 471 E HN 0.277 nan 8.360 nan 0.000 0.467 472 K N 0.542 120.823 120.400 -0.197 0.000 2.437 472 K HA 0.004 4.328 4.320 0.006 0.000 0.198 472 K C -0.365 176.204 176.600 -0.051 0.000 1.024 472 K CA 0.211 56.428 56.287 -0.116 0.000 1.148 472 K CB 0.369 32.831 32.500 -0.062 0.000 0.860 472 K HN 0.064 nan 8.250 nan 0.000 0.515 473 D N -0.167 120.204 120.400 -0.049 0.000 3.017 473 D HA -0.241 4.403 4.640 0.006 0.000 0.220 473 D C -0.607 175.748 176.300 0.091 0.000 1.141 473 D CA 0.620 54.633 54.000 0.022 0.000 0.848 473 D CB -1.907 38.889 40.800 -0.008 0.000 1.102 473 D HN 0.365 nan 8.370 nan 0.000 0.427 474 Y N 1.814 122.112 120.300 -0.003 0.000 2.452 474 Y HA 0.349 4.902 4.550 0.006 0.000 0.348 474 Y C 0.403 176.318 175.900 0.025 0.000 0.985 474 Y CA -0.145 57.962 58.100 0.013 0.000 1.214 474 Y CB 0.400 38.857 38.460 -0.005 0.000 1.136 474 Y HN -0.188 nan 8.280 nan 0.000 0.523 475 R N 5.546 125.701 120.500 -0.574 0.000 2.828 475 R HA 0.404 4.747 4.340 0.006 0.000 0.264 475 R C -0.393 175.413 176.300 -0.823 0.000 1.022 475 R CA -1.271 54.477 56.100 -0.586 0.000 1.021 475 R CB 1.266 31.433 30.300 -0.222 0.000 1.163 475 R HN 0.840 nan 8.270 nan 0.000 0.494 476 M N 1.225 120.359 119.600 -0.777 0.000 2.252 476 M HA -0.012 4.472 4.480 0.006 0.000 0.329 476 M C 0.619 176.913 176.300 -0.010 0.000 1.101 476 M CA 0.567 55.518 55.300 -0.581 0.000 1.117 476 M CB 0.264 32.214 32.600 -1.084 0.000 1.563 476 M HN 0.324 nan 8.290 nan 0.000 0.445 477 E N 1.841 122.089 120.200 0.079 0.000 2.318 477 E HA 0.188 4.542 4.350 0.006 0.000 0.265 477 E C -0.460 176.185 176.600 0.076 0.000 1.069 477 E CA -0.372 56.105 56.400 0.129 0.000 0.893 477 E CB 0.746 30.478 29.700 0.054 0.000 1.076 477 E HN 0.387 nan 8.360 nan 0.000 0.414 478 R N 3.198 123.334 120.500 -0.607 0.000 2.488 478 R HA 0.036 4.380 4.340 0.006 0.000 0.317 478 R C -1.941 174.220 176.300 -0.231 0.000 0.941 478 R CA -1.029 54.579 56.100 -0.820 0.000 1.076 478 R CB -0.162 29.487 30.300 -1.084 0.000 0.917 478 R HN 0.362 nan 8.270 nan 0.000 0.407 479 P HA -0.100 nan 4.420 nan 0.000 0.268 479 P C -0.846 176.366 177.300 -0.148 0.000 1.208 479 P CA 0.026 63.011 63.100 -0.191 0.000 0.777 479 P CB 0.444 31.911 31.700 -0.389 0.000 0.875 480 E N 1.262 121.394 120.200 -0.112 0.000 2.480 480 E HA 0.169 4.523 4.350 0.006 0.000 0.258 480 E C 0.965 177.525 176.600 -0.066 0.000 0.984 480 E CA 0.716 57.069 56.400 -0.078 0.000 0.930 480 E CB -0.669 28.997 29.700 -0.057 0.000 0.936 480 E HN 0.752 nan 8.360 nan 0.000 0.466 481 G N 3.255 112.021 108.800 -0.056 0.000 2.159 481 G HA2 -0.315 3.649 3.960 0.006 0.000 0.256 481 G HA3 -0.315 3.649 3.960 0.006 0.000 0.256 481 G C 0.183 175.060 174.900 -0.037 0.000 0.977 481 G CA 0.080 45.160 45.100 -0.034 0.000 0.652 481 G HN 0.740 nan 8.290 nan 0.000 0.531 482 C N 2.114 121.375 119.300 -0.065 0.000 2.435 482 C HA 0.713 5.177 4.460 0.006 0.000 0.375 482 C C -1.174 173.794 174.990 -0.038 0.000 1.281 482 C CA -1.923 57.059 59.018 -0.059 0.000 1.963 482 C CB 0.279 27.970 27.740 -0.082 0.000 2.490 482 C HN 0.363 nan 8.230 nan 0.000 0.557 483 P HA 0.107 nan 4.420 nan 0.000 0.268 483 P C 0.466 177.774 177.300 0.014 0.000 1.208 483 P CA 0.323 63.418 63.100 -0.008 0.000 0.777 483 P CB 0.461 32.156 31.700 -0.009 0.000 0.875 484 E N 1.351 121.560 120.200 0.015 0.000 2.371 484 E HA -0.089 4.265 4.350 0.006 0.000 0.194 484 E C 1.158 177.785 176.600 0.045 0.000 1.012 484 E CA 0.800 57.232 56.400 0.053 0.000 0.860 484 E CB 0.048 29.766 29.700 0.030 0.000 0.811 484 E HN 0.444 nan 8.360 nan 0.000 0.502 485 K N 0.653 121.049 120.400 -0.008 0.000 2.243 485 K HA 0.037 4.361 4.320 0.006 0.000 0.201 485 K C 2.169 178.705 176.600 -0.106 0.000 1.051 485 K CA 0.326 56.577 56.287 -0.060 0.000 0.970 485 K CB 0.098 32.553 32.500 -0.074 0.000 0.755 485 K HN -0.003 nan 8.250 nan 0.000 0.465 486 V N 0.622 120.497 119.914 -0.066 0.000 2.379 486 V HA -0.219 3.905 4.120 0.006 0.000 0.245 486 V C 2.127 178.185 176.094 -0.060 0.000 1.044 486 V CA 1.374 63.629 62.300 -0.074 0.000 1.036 486 V CB -0.552 31.268 31.823 -0.004 0.000 0.664 486 V HN 0.165 nan 8.190 nan 0.000 0.453 487 Y N 1.460 121.685 120.300 -0.126 0.000 2.200 487 Y HA -0.209 4.345 4.550 0.006 0.000 0.290 487 Y C 2.525 178.331 175.900 -0.157 0.000 1.137 487 Y CA 2.087 60.111 58.100 -0.127 0.000 1.163 487 Y CB -0.172 38.253 38.460 -0.059 0.000 0.988 487 Y HN 0.323 nan 8.280 nan 0.000 0.518 488 E N -0.007 120.101 120.200 -0.152 0.000 2.153 488 E HA -0.185 4.168 4.350 0.006 0.000 0.194 488 E C 1.967 178.400 176.600 -0.278 0.000 0.988 488 E CA 1.162 57.432 56.400 -0.216 0.000 0.811 488 E CB -0.537 29.102 29.700 -0.102 0.000 0.746 488 E HN 0.482 nan 8.360 nan 0.000 0.466 489 L N -0.348 120.709 121.223 -0.276 0.000 2.095 489 L HA 0.022 4.366 4.340 0.006 0.000 0.204 489 L C 2.208 178.835 176.870 -0.405 0.000 1.080 489 L CA 1.441 56.108 54.840 -0.287 0.000 0.759 489 L CB -0.355 41.535 42.059 -0.281 0.000 0.914 489 L HN 0.234 nan 8.230 nan 0.000 0.439 490 M N -1.082 118.188 119.600 -0.550 0.000 2.088 490 M HA -0.279 4.204 4.480 0.006 0.000 0.256 490 M C 2.287 177.864 176.300 -1.205 0.000 1.071 490 M CA 1.721 56.398 55.300 -1.037 0.000 1.097 490 M CB -0.402 31.538 32.600 -1.099 0.000 1.315 490 M HN 0.163 nan 8.290 nan 0.000 0.406 491 R N -0.062 119.954 120.500 -0.807 0.000 2.120 491 R HA -0.039 4.305 4.340 0.006 0.000 0.234 491 R C 2.188 178.330 176.300 -0.265 0.000 1.123 491 R CA 1.495 57.332 56.100 -0.438 0.000 0.975 491 R CB -1.240 28.822 30.300 -0.397 0.000 0.866 491 R HN 0.468 nan 8.270 nan 0.000 0.446 492 A N 0.762 123.409 122.820 -0.288 0.000 1.865 492 A HA -0.191 4.132 4.320 0.006 0.000 0.217 492 A C 2.549 180.039 177.584 -0.156 0.000 1.191 492 A CA 1.748 53.678 52.037 -0.178 0.000 0.623 492 A CB -0.995 17.901 19.000 -0.173 0.000 0.826 492 A HN 0.426 nan 8.150 nan 0.000 0.444 493 C N -2.468 116.668 119.300 -0.274 0.000 2.419 493 C HA -0.101 4.362 4.460 0.006 0.000 0.283 493 C C 1.618 176.542 174.990 -0.110 0.000 1.373 493 C CA -0.097 58.792 59.018 -0.216 0.000 1.781 493 C CB -1.557 25.998 27.740 -0.309 0.000 1.886 493 C HN 0.791 nan 8.230 nan 0.000 0.520 494 W N 0.608 121.700 121.300 -0.347 0.000 3.325 494 W HA 0.284 4.948 4.660 0.006 0.000 0.370 494 W C 0.733 177.205 176.519 -0.079 0.000 1.169 494 W CA -0.550 56.413 57.345 -0.636 0.000 1.874 494 W CB -1.025 27.942 29.460 -0.821 0.000 1.076 494 W HN 0.381 nan 8.180 nan 0.000 0.684 495 Q N 0.194 120.144 119.800 0.250 0.000 2.330 495 Q HA -0.118 4.226 4.340 0.006 0.000 0.279 495 Q C 1.435 177.693 176.000 0.430 0.000 1.024 495 Q CA 0.227 56.200 55.803 0.283 0.000 0.900 495 Q CB 0.959 29.793 28.738 0.160 0.000 1.221 495 Q HN 0.344 nan 8.270 nan 0.000 0.396 496 W N 4.329 125.766 121.300 0.228 0.000 2.363 496 W HA -0.147 4.517 4.660 0.007 0.000 0.296 496 W C 0.123 176.709 176.519 0.112 0.000 1.212 496 W CA 0.836 58.285 57.345 0.174 0.000 1.260 496 W CB 0.300 29.813 29.460 0.087 0.000 1.131 496 W HN 0.672 nan 8.180 nan 0.000 0.530 497 N N 1.248 120.089 118.700 0.234 0.000 2.430 497 N HA 0.021 4.764 4.740 0.006 0.000 0.265 497 N C -1.425 174.116 175.510 0.052 0.000 1.100 497 N CA -1.054 52.062 53.050 0.109 0.000 0.961 497 N CB 1.658 40.233 38.487 0.148 0.000 1.075 497 N HN -0.227 nan 8.380 nan 0.000 0.478 498 P HA -0.175 nan 4.420 nan 0.000 0.216 498 P C 0.821 178.126 177.300 0.007 0.000 1.150 498 P CA 1.248 64.347 63.100 -0.003 0.000 0.837 498 P CB 0.038 31.712 31.700 -0.043 0.000 0.786 499 S N -1.230 114.474 115.700 0.007 0.000 2.507 499 S HA -0.080 4.394 4.470 0.006 0.000 0.235 499 S C 1.368 175.973 174.600 0.008 0.000 0.988 499 S CA 0.908 59.111 58.200 0.004 0.000 0.944 499 S CB -0.772 62.431 63.200 0.005 0.000 0.762 499 S HN 0.083 nan 8.310 nan 0.000 0.526 500 D N 1.326 121.740 120.400 0.024 0.000 2.327 500 D HA 0.133 4.777 4.640 0.006 0.000 0.205 500 D C 0.596 176.899 176.300 0.005 0.000 0.989 500 D CA 0.203 54.218 54.000 0.023 0.000 0.873 500 D CB 0.030 40.862 40.800 0.053 0.000 0.955 500 D HN 0.420 nan 8.370 nan 0.000 0.515 501 R N 1.933 122.436 120.500 0.006 0.000 2.590 501 R HA 0.175 4.519 4.340 0.006 0.000 0.274 501 R C -2.163 174.086 176.300 -0.085 0.000 1.061 501 R CA -1.074 55.010 56.100 -0.027 0.000 1.081 501 R CB 0.052 30.353 30.300 0.001 0.000 0.984 501 R HN 0.046 nan 8.270 nan 0.000 0.448 502 P HA -0.033 nan 4.420 nan 0.000 0.269 502 P C -0.465 176.696 177.300 -0.231 0.000 1.215 502 P CA -0.212 62.800 63.100 -0.146 0.000 0.780 502 P CB 0.778 32.393 31.700 -0.142 0.000 0.898 503 S N 0.840 116.436 115.700 -0.173 0.000 2.608 503 S HA 0.174 4.647 4.470 0.006 0.000 0.261 503 S C 0.977 175.423 174.600 -0.256 0.000 1.314 503 S CA -0.257 57.828 58.200 -0.192 0.000 0.992 503 S CB -0.182 62.982 63.200 -0.059 0.000 0.935 503 S HN 0.241 nan 8.310 nan 0.000 0.564 504 F N 0.697 120.592 119.950 -0.092 0.000 2.325 504 F HA 0.115 4.646 4.527 0.007 0.000 0.299 504 F C 2.706 178.479 175.800 -0.045 0.000 1.090 504 F CA 0.770 58.680 58.000 -0.151 0.000 1.392 504 F CB -1.206 37.656 39.000 -0.231 0.000 1.053 504 F HN 0.767 nan 8.300 nan 0.000 0.521 505 A N 0.861 123.765 122.820 0.140 0.000 1.884 505 A HA -0.290 4.034 4.320 0.006 0.000 0.219 505 A C 2.191 179.848 177.584 0.121 0.000 1.197 505 A CA 2.315 54.428 52.037 0.127 0.000 0.637 505 A CB -0.964 18.083 19.000 0.078 0.000 0.827 505 A HN 0.566 nan 8.150 nan 0.000 0.450 506 E N -0.768 119.463 120.200 0.051 0.000 2.371 506 E HA 0.039 4.392 4.350 0.006 0.000 0.194 506 E C 1.802 178.409 176.600 0.012 0.000 1.012 506 E CA 0.635 57.046 56.400 0.019 0.000 0.860 506 E CB -0.293 29.396 29.700 -0.019 0.000 0.811 506 E HN 0.627 nan 8.360 nan 0.000 0.502 507 I N 1.233 121.824 120.570 0.034 0.000 2.233 507 I HA -0.222 3.952 4.170 0.006 0.000 0.243 507 I C 2.659 178.944 176.117 0.281 0.000 1.093 507 I CA 1.409 62.768 61.300 0.097 0.000 1.380 507 I CB -0.301 37.756 38.000 0.095 0.000 1.067 507 I HN 0.192 nan 8.210 nan 0.000 0.413 508 H N 1.506 120.695 119.070 0.197 0.000 2.321 508 H HA -0.252 4.308 4.556 0.006 0.000 0.300 508 H C 2.181 177.631 175.328 0.203 0.000 1.087 508 H CA 2.350 58.542 56.048 0.241 0.000 1.319 508 H CB -0.180 29.668 29.762 0.144 0.000 1.379 508 H HN 0.408 nan 8.280 nan 0.000 0.501 509 Q N 0.280 120.107 119.800 0.046 0.000 2.181 509 Q HA -0.062 4.282 4.340 0.006 0.000 0.205 509 Q C 2.368 178.342 176.000 -0.043 0.000 0.980 509 Q CA 1.805 57.584 55.803 -0.039 0.000 0.862 509 Q CB -0.864 27.878 28.738 0.007 0.000 0.905 509 Q HN 0.453 nan 8.270 nan 0.000 0.429 510 A N 0.071 122.854 122.820 -0.062 0.000 1.902 510 A HA -0.062 4.262 4.320 0.006 0.000 0.217 510 A C 1.789 179.243 177.584 -0.218 0.000 1.181 510 A CA 1.287 53.221 52.037 -0.172 0.000 0.623 510 A CB -0.807 18.024 19.000 -0.282 0.000 0.818 510 A HN 0.408 nan 8.150 nan 0.000 0.443 511 F N 0.172 120.101 119.950 -0.036 0.000 2.186 511 F HA -0.069 4.462 4.527 0.006 0.000 0.299 511 F C 2.427 178.192 175.800 -0.058 0.000 1.090 511 F CA 1.543 59.502 58.000 -0.068 0.000 1.307 511 F CB -0.464 38.512 39.000 -0.040 0.000 1.019 511 F HN 0.299 nan 8.300 nan 0.000 0.489 512 E N -0.389 119.861 120.200 0.082 0.000 2.051 512 E HA -0.175 4.178 4.350 0.006 0.000 0.192 512 E C 2.135 178.809 176.600 0.124 0.000 0.991 512 E CA 1.920 58.376 56.400 0.092 0.000 0.799 512 E CB -0.318 29.343 29.700 -0.065 0.000 0.748 512 E HN 0.331 nan 8.360 nan 0.000 0.449 513 T N 1.210 115.793 114.554 0.049 0.000 2.674 513 T HA -0.155 4.199 4.350 0.006 0.000 0.265 513 T C 1.860 176.600 174.700 0.067 0.000 1.039 513 T CA 1.086 63.210 62.100 0.039 0.000 1.150 513 T CB -0.191 68.673 68.868 -0.006 0.000 0.864 513 T HN 0.131 nan 8.240 nan 0.000 0.427 514 M N 0.319 119.943 119.600 0.039 0.000 2.426 514 M HA -0.052 4.432 4.480 0.006 0.000 0.261 514 M C 0.936 177.334 176.300 0.165 0.000 1.068 514 M CA 0.949 56.278 55.300 0.048 0.000 1.066 514 M CB -0.308 32.273 32.600 -0.031 0.000 1.399 514 M HN 0.099 nan 8.290 nan 0.000 0.449 515 F N 2.167 122.148 119.950 0.052 0.000 2.740 515 F HA 0.055 4.586 4.527 0.006 0.000 0.294 515 F C 1.089 176.909 175.800 0.033 0.000 1.225 515 F CA -0.310 57.728 58.000 0.064 0.000 1.426 515 F CB -0.758 38.292 39.000 0.084 0.000 1.021 515 F HN 0.184 nan 8.300 nan 0.000 0.508 516 Q N 0.878 120.814 119.800 0.227 0.000 2.296 516 Q HA 0.411 4.755 4.340 0.006 0.000 0.257 516 Q C -0.252 175.818 176.000 0.116 0.000 0.942 516 Q CA -0.141 55.729 55.803 0.112 0.000 0.939 516 Q CB 1.793 30.569 28.738 0.062 0.000 1.198 516 Q HN 0.316 nan 8.270 nan 0.000 0.429 517 E N 0.000 120.245 120.200 0.076 0.000 2.725 517 E HA 0.000 4.354 4.350 0.006 0.000 0.291 517 E CA 0.000 56.441 56.400 0.068 0.000 0.976 517 E CB 0.000 29.733 29.700 0.056 0.000 0.812 517 E HN 0.000 nan 8.360 nan 0.000 0.440