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 1h9u_1_A DATA FIRST_RESID 299 DATA SEQUENCE MPVDRILEAE LAVXXXXXXX XXXXXXXXXX XXXXXXPVTN ICQAADKQLF DATA SEQUENCE TLVEWAKRIP HFSSLPLDDQ VILLRAGWNE LLIASFSHRS IDVRDGILLA DATA SEQUENCE TGLHVHRNSA HSAGVGAIFD RVLTELVSKM RDMRMDKTEL GCLRAIILFN DATA SEQUENCE PDAKGLSNPS EVEVLREKVY ASLETYCKQK YPEQQGRFAK LLLRLPALRS DATA SEQUENCE IGLKCLEHLF FFKLIGDTPI DTFL 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 299 M HA 0.000 nan 4.480 nan 0.000 0.227 299 M C 0.000 176.346 176.300 0.076 0.000 1.140 299 M CA 0.000 55.369 55.300 0.116 0.000 0.988 299 M CB 0.000 32.644 32.600 0.073 0.000 1.302 300 P HA 0.189 nan 4.420 nan 0.000 0.271 300 P C 1.077 178.397 177.300 0.034 0.000 1.226 300 P CA -0.078 63.048 63.100 0.044 0.000 0.765 300 P CB 1.509 33.229 31.700 0.033 0.000 0.835 301 V N 3.230 123.157 119.914 0.023 0.000 2.594 301 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 301 V C 1.586 177.660 176.094 -0.033 0.000 1.069 301 V CA 2.233 64.520 62.300 -0.020 0.000 1.082 301 V CB -1.136 30.642 31.823 -0.076 0.000 0.680 301 V HN 0.509 nan 8.190 nan 0.000 0.469 302 D N -0.194 120.204 120.400 -0.004 0.000 2.097 302 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 302 D C 2.352 178.654 176.300 0.003 0.000 0.989 302 D CA 1.015 55.017 54.000 0.003 0.000 0.827 302 D CB -0.258 40.554 40.800 0.020 0.000 0.966 302 D HN 0.305 nan 8.370 nan 0.000 0.456 303 R N 0.079 120.582 120.500 0.004 0.000 2.152 303 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 303 R C 2.161 178.456 176.300 -0.008 0.000 1.117 303 R CA 0.616 56.714 56.100 -0.003 0.000 0.981 303 R CB -0.224 30.072 30.300 -0.007 0.000 0.870 303 R HN 0.327 nan 8.270 nan 0.000 0.451 304 I N 0.213 120.782 120.570 -0.001 0.000 2.193 304 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 304 I C 2.243 178.382 176.117 0.037 0.000 1.084 304 I CA 0.584 61.889 61.300 0.009 0.000 1.365 304 I CB -0.248 37.765 38.000 0.022 0.000 1.064 304 I HN 0.105 nan 8.210 nan 0.000 0.410 305 L N 0.928 122.158 121.223 0.012 0.000 2.081 305 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 305 L C 2.402 179.294 176.870 0.036 0.000 1.080 305 L CA 1.941 56.791 54.840 0.016 0.000 0.754 305 L CB -0.850 41.205 42.059 -0.008 0.000 0.893 305 L HN 0.205 nan 8.230 nan 0.000 0.433 306 E N -0.183 120.033 120.200 0.027 0.000 2.077 306 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 306 E C 2.130 178.758 176.600 0.047 0.000 0.989 306 E CA 1.313 57.730 56.400 0.028 0.000 0.800 306 E CB -0.174 29.533 29.700 0.012 0.000 0.746 306 E HN 0.624 nan 8.360 nan 0.000 0.452 307 A N 1.295 124.146 122.820 0.052 0.000 1.898 307 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 307 A C 2.035 179.777 177.584 0.263 0.000 1.181 307 A CA 1.297 53.386 52.037 0.087 0.000 0.620 307 A CB -0.292 18.664 19.000 -0.074 0.000 0.819 307 A HN 0.119 nan 8.150 nan 0.000 0.442 308 E N 0.282 120.625 120.200 0.239 0.000 2.017 308 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 308 E C 2.099 178.745 176.600 0.077 0.000 0.997 308 E CA 1.243 57.739 56.400 0.161 0.000 0.804 308 E CB -0.613 29.128 29.700 0.068 0.000 0.757 308 E HN 0.666 nan 8.360 nan 0.000 0.448 309 L N 0.767 122.022 121.223 0.053 0.000 2.081 309 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 309 L C 2.509 179.405 176.870 0.043 0.000 1.080 309 L CA 1.195 56.053 54.840 0.031 0.000 0.754 309 L CB -0.687 41.388 42.059 0.027 0.000 0.893 309 L HN 0.060 nan 8.230 nan 0.000 0.433 310 A N -0.659 122.201 122.820 0.067 0.000 2.139 310 A HA -0.007 4.313 4.320 -0.000 0.000 0.221 310 A C 1.166 178.794 177.584 0.073 0.000 1.159 310 A CA 1.050 53.128 52.037 0.068 0.000 0.662 310 A CB -0.512 18.535 19.000 0.078 0.000 0.796 310 A HN 0.202 nan 8.150 nan 0.000 0.463 336 V N 1.378 121.158 119.914 -0.223 0.000 2.427 336 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 336 V C 2.404 178.382 176.094 -0.194 0.000 1.051 336 V CA 2.668 64.794 62.300 -0.290 0.000 1.048 336 V CB -0.950 30.521 31.823 -0.585 0.000 0.666 336 V HN 0.334 nan 8.190 nan 0.000 0.456 337 T N 0.326 114.787 114.554 -0.154 0.000 2.821 337 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 337 T C 1.847 176.496 174.700 -0.085 0.000 1.046 337 T CA 1.490 63.529 62.100 -0.102 0.000 1.139 337 T CB -0.320 68.500 68.868 -0.080 0.000 0.871 337 T HN 0.428 nan 8.240 nan 0.000 0.454 338 N N 1.088 119.734 118.700 -0.091 0.000 2.142 338 N HA 0.081 4.821 4.740 -0.000 0.000 0.186 338 N C 1.898 177.357 175.510 -0.085 0.000 1.023 338 N CA 0.805 53.806 53.050 -0.082 0.000 0.852 338 N CB -0.308 38.129 38.487 -0.083 0.000 0.998 338 N HN 0.389 nan 8.380 nan 0.000 0.424 339 I N 0.459 120.969 120.570 -0.100 0.000 2.226 339 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 339 I C 2.095 178.180 176.117 -0.053 0.000 1.100 339 I CA 0.773 62.014 61.300 -0.098 0.000 1.374 339 I CB -0.275 37.658 38.000 -0.112 0.000 1.057 339 I HN 0.122 nan 8.210 nan 0.000 0.413 340 C N 0.340 119.614 119.300 -0.045 0.000 2.425 340 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 340 C C 2.817 177.800 174.990 -0.011 0.000 1.280 340 C CA 0.741 59.754 59.018 -0.008 0.000 1.744 340 C CB -1.090 26.641 27.740 -0.015 0.000 1.989 340 C HN 0.522 nan 8.230 nan 0.000 0.491 341 Q N 0.596 120.376 119.800 -0.033 0.000 2.167 341 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 341 Q C 2.491 178.474 176.000 -0.029 0.000 0.970 341 Q CA 1.511 57.293 55.803 -0.035 0.000 0.855 341 Q CB -0.266 28.443 28.738 -0.048 0.000 0.911 341 Q HN 0.759 nan 8.270 nan 0.000 0.438 342 A N 1.329 124.130 122.820 -0.032 0.000 1.873 342 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 342 A C 2.339 179.933 177.584 0.017 0.000 1.186 342 A CA 1.548 53.570 52.037 -0.025 0.000 0.616 342 A CB -0.826 18.143 19.000 -0.052 0.000 0.823 342 A HN 0.383 nan 8.150 nan 0.000 0.442 343 A N -0.043 122.803 122.820 0.044 0.000 1.908 343 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 343 A C 1.803 179.437 177.584 0.084 0.000 1.181 343 A CA 2.098 54.200 52.037 0.109 0.000 0.627 343 A CB -0.706 18.396 19.000 0.170 0.000 0.818 343 A HN 0.467 nan 8.150 nan 0.000 0.445 344 D N -0.486 119.939 120.400 0.042 0.000 2.103 344 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 344 D C 1.902 178.238 176.300 0.059 0.000 0.997 344 D CA 1.683 55.702 54.000 0.032 0.000 0.833 344 D CB -0.318 40.484 40.800 0.003 0.000 0.961 344 D HN 0.554 nan 8.370 nan 0.000 0.447 345 K N 0.196 120.608 120.400 0.021 0.000 2.089 345 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 345 K C 1.979 178.632 176.600 0.089 0.000 1.048 345 K CA 1.280 57.574 56.287 0.011 0.000 0.926 345 K CB 0.118 32.598 32.500 -0.032 0.000 0.714 345 K HN 0.059 nan 8.250 nan 0.000 0.448 346 Q N 0.292 120.139 119.800 0.078 0.000 2.167 346 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 346 Q C 2.182 178.248 176.000 0.109 0.000 0.970 346 Q CA 1.007 56.860 55.803 0.084 0.000 0.855 346 Q CB -0.010 28.769 28.738 0.068 0.000 0.911 346 Q HN 0.418 nan 8.270 nan 0.000 0.438 347 L N -0.754 120.539 121.223 0.117 0.000 2.156 347 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 347 L C 2.122 179.058 176.870 0.109 0.000 1.095 347 L CA 0.409 55.303 54.840 0.090 0.000 0.770 347 L CB -0.406 41.663 42.059 0.016 0.000 0.914 347 L HN 0.094 nan 8.230 nan 0.000 0.439 348 F N 0.990 120.940 119.950 -0.001 0.000 2.287 348 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 348 F C 2.095 177.908 175.800 0.021 0.000 1.069 348 F CA 1.755 59.756 58.000 0.002 0.000 1.372 348 F CB 0.044 39.043 39.000 -0.002 0.000 1.056 348 F HN 0.140 nan 8.300 nan 0.000 0.523 349 T N -3.319 111.318 114.554 0.140 0.000 3.275 349 T HA 0.121 4.471 4.350 -0.000 0.000 0.298 349 T C 1.244 176.010 174.700 0.111 0.000 0.988 349 T CA 0.029 62.185 62.100 0.092 0.000 0.936 349 T CB -0.477 68.489 68.868 0.163 0.000 1.159 349 T HN 0.149 nan 8.240 nan 0.000 0.519 350 L N 1.513 122.799 121.223 0.105 0.000 2.093 350 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 350 L C 2.352 179.339 176.870 0.195 0.000 1.085 350 L CA 1.431 56.368 54.840 0.162 0.000 0.755 350 L CB -0.655 41.480 42.059 0.127 0.000 0.904 350 L HN 0.245 nan 8.230 nan 0.000 0.435 351 V N -0.233 119.742 119.914 0.102 0.000 2.407 351 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 351 V C 2.622 178.761 176.094 0.076 0.000 1.055 351 V CA 1.673 64.025 62.300 0.087 0.000 1.049 351 V CB -0.564 31.290 31.823 0.051 0.000 0.662 351 V HN 0.464 nan 8.190 nan 0.000 0.455 352 E N -0.937 119.305 120.200 0.071 0.000 2.038 352 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 352 E C 1.864 178.503 176.600 0.065 0.000 1.000 352 E CA 1.958 58.394 56.400 0.061 0.000 0.803 352 E CB -0.400 29.341 29.700 0.067 0.000 0.750 352 E HN 0.835 nan 8.360 nan 0.000 0.448 353 W N 1.774 123.050 121.300 -0.040 0.000 2.335 353 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 353 W C 2.400 178.852 176.519 -0.112 0.000 1.213 353 W CA 2.507 59.813 57.345 -0.065 0.000 1.274 353 W CB -0.487 28.929 29.460 -0.074 0.000 1.148 353 W HN 0.051 nan 8.180 nan 0.000 0.498 354 A N 1.030 123.606 122.820 -0.406 0.000 1.883 354 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 354 A C 2.041 179.322 177.584 -0.505 0.000 1.186 354 A CA 3.336 54.822 52.037 -0.919 0.000 0.624 354 A CB -1.639 16.868 19.000 -0.822 0.000 0.822 354 A HN 0.336 nan 8.150 nan 0.000 0.444 355 K N -0.051 120.290 120.400 -0.098 0.000 2.360 355 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 355 K C 1.991 178.564 176.600 -0.045 0.000 1.046 355 K CA 1.656 57.985 56.287 0.069 0.000 0.940 355 K CB -0.655 nan 32.500 nan 0.000 0.748 355 K HN 0.618 nan 8.250 nan 0.000 0.465 356 R N -1.012 119.371 120.500 -0.196 0.000 2.276 356 R HA 0.184 4.524 4.340 -0.000 0.000 0.196 356 R C -0.260 175.910 176.300 -0.217 0.000 0.961 356 R CA -0.220 55.769 56.100 -0.185 0.000 1.024 356 R CB -0.095 30.094 30.300 -0.185 0.000 0.940 356 R HN 0.342 nan 8.270 nan 0.000 0.480 357 I N 1.552 121.932 120.570 -0.317 0.000 2.471 357 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 357 I C -1.467 174.672 176.117 0.037 0.000 1.079 357 I CA -2.115 59.060 61.300 -0.208 0.000 1.398 357 I CB 0.956 38.717 38.000 -0.400 0.000 1.403 357 I HN -0.148 nan 8.210 nan 0.000 0.530 358 P HA -0.287 nan 4.420 nan 0.000 0.221 358 P C 0.486 177.752 177.300 -0.056 0.000 0.967 358 P CA 2.095 65.221 63.100 0.043 0.000 1.038 358 P CB -0.039 31.792 31.700 0.218 0.000 0.731 359 H N -4.751 114.397 119.070 0.131 0.000 2.592 359 H HA 0.237 4.793 4.556 -0.000 0.000 0.279 359 H C 1.130 176.532 175.328 0.124 0.000 1.089 359 H CA -0.438 55.648 56.048 0.063 0.000 1.150 359 H CB -0.741 28.992 29.762 -0.048 0.000 1.575 359 H HN 0.073 nan 8.280 nan 0.000 0.547 360 F N 1.546 121.644 119.950 0.247 0.000 2.126 360 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 360 F C 1.953 177.811 175.800 0.097 0.000 1.096 360 F CA 1.421 59.561 58.000 0.235 0.000 1.255 360 F CB -0.166 38.898 39.000 0.106 0.000 0.997 360 F HN 0.011 nan 8.300 nan 0.000 0.479 361 S N -0.527 115.148 115.700 -0.041 0.000 2.442 361 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 361 S C 2.129 176.638 174.600 -0.152 0.000 1.007 361 S CA 1.141 59.258 58.200 -0.138 0.000 0.965 361 S CB -0.667 62.515 63.200 -0.030 0.000 0.773 361 S HN 0.614 nan 8.310 nan 0.000 0.504 362 S N 0.779 116.419 115.700 -0.100 0.000 2.496 362 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 362 S C 0.562 175.101 174.600 -0.103 0.000 0.996 362 S CA -0.152 58.004 58.200 -0.074 0.000 0.927 362 S CB -0.486 62.705 63.200 -0.015 0.000 0.774 362 S HN 0.328 nan 8.310 nan 0.000 0.524 363 L N 2.240 123.363 121.223 -0.167 0.000 2.439 363 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 363 L C -2.295 174.478 176.870 -0.162 0.000 1.179 363 L CA -2.267 52.478 54.840 -0.160 0.000 0.828 363 L CB -0.121 41.822 42.059 -0.194 0.000 1.106 363 L HN 0.012 nan 8.230 nan 0.000 0.467 364 P HA -0.068 nan 4.420 nan 0.000 0.264 364 P C 0.786 178.027 177.300 -0.098 0.000 1.179 364 P CA 0.185 63.238 63.100 -0.078 0.000 0.763 364 P CB 0.450 32.123 31.700 -0.046 0.000 0.806 365 L N 1.769 122.944 121.223 -0.080 0.000 2.043 365 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 365 L C 1.711 178.558 176.870 -0.037 0.000 1.075 365 L CA 1.704 56.501 54.840 -0.071 0.000 0.752 365 L CB -0.738 41.296 42.059 -0.042 0.000 0.891 365 L HN 0.454 nan 8.230 nan 0.000 0.432 366 D N -0.015 120.373 120.400 -0.020 0.000 2.144 366 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 366 D C 1.586 177.898 176.300 0.021 0.000 0.984 366 D CA 1.398 55.401 54.000 0.006 0.000 0.834 366 D CB -0.201 40.603 40.800 0.006 0.000 0.955 366 D HN 0.384 nan 8.370 nan 0.000 0.465 367 D N 0.507 120.908 120.400 0.003 0.000 2.224 367 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 367 D C 2.105 178.443 176.300 0.063 0.000 0.965 367 D CA 0.532 54.550 54.000 0.030 0.000 0.852 367 D CB -0.044 40.761 40.800 0.007 0.000 0.947 367 D HN 0.263 nan 8.370 nan 0.000 0.494 368 Q N -0.123 119.671 119.800 -0.010 0.000 2.049 368 Q HA -0.089 4.251 4.340 -0.000 0.000 0.198 368 Q C 2.368 178.520 176.000 0.255 0.000 0.971 368 Q CA 1.290 57.120 55.803 0.045 0.000 0.833 368 Q CB 0.133 28.734 28.738 -0.228 0.000 0.896 368 Q HN 0.308 nan 8.270 nan 0.000 0.434 369 V N -1.111 118.888 119.914 0.142 0.000 2.295 369 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 369 V C 2.098 178.282 176.094 0.149 0.000 1.049 369 V CA 1.498 63.880 62.300 0.138 0.000 1.024 369 V CB -0.859 31.012 31.823 0.079 0.000 0.648 369 V HN 0.277 nan 8.190 nan 0.000 0.447 370 I N 0.067 120.716 120.570 0.131 0.000 2.163 370 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 370 I C 2.666 178.885 176.117 0.169 0.000 1.085 370 I CA 1.998 63.377 61.300 0.131 0.000 1.347 370 I CB -0.326 37.739 38.000 0.107 0.000 1.044 370 I HN 0.284 nan 8.210 nan 0.000 0.408 371 L N -0.423 120.931 121.223 0.218 0.000 2.046 371 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 371 L C 2.508 179.503 176.870 0.209 0.000 1.077 371 L CA 1.023 56.008 54.840 0.241 0.000 0.747 371 L CB -0.435 41.846 42.059 0.370 0.000 0.896 371 L HN 0.253 nan 8.230 nan 0.000 0.432 372 L N -0.556 120.805 121.223 0.229 0.000 2.093 372 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 372 L C 2.690 179.708 176.870 0.246 0.000 1.085 372 L CA 1.433 56.395 54.840 0.204 0.000 0.755 372 L CB -0.784 41.390 42.059 0.192 0.000 0.904 372 L HN 0.126 nan 8.230 nan 0.000 0.435 373 R N -0.183 120.447 120.500 0.217 0.000 2.096 373 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 373 R C 2.015 178.520 176.300 0.341 0.000 1.127 373 R CA 1.508 57.755 56.100 0.246 0.000 0.968 373 R CB -0.552 29.843 30.300 0.158 0.000 0.861 373 R HN 0.373 nan 8.270 nan 0.000 0.440 374 A N -1.214 121.742 122.820 0.227 0.000 2.016 374 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 374 A C 1.928 179.567 177.584 0.092 0.000 1.162 374 A CA 1.303 53.437 52.037 0.161 0.000 0.662 374 A CB -0.216 18.858 19.000 0.122 0.000 0.812 374 A HN 0.433 nan 8.150 nan 0.000 0.450 375 G N -1.358 107.507 108.800 0.109 0.000 3.192 375 G HA2 0.092 4.052 3.960 -0.000 0.000 0.239 375 G HA3 0.092 4.052 3.960 -0.000 0.000 0.239 375 G C 1.217 176.093 174.900 -0.040 0.000 1.084 375 G CA 0.461 45.563 45.100 0.003 0.000 0.784 375 G HN 0.708 nan 8.290 nan 0.000 0.540 376 W N 2.992 124.289 121.300 -0.005 0.000 2.304 376 W HA -0.264 4.396 4.660 0.000 0.000 0.315 376 W C 1.525 178.017 176.519 -0.045 0.000 1.233 376 W CA 1.447 58.778 57.345 -0.024 0.000 1.261 376 W CB -0.942 28.517 29.460 -0.002 0.000 1.150 376 W HN 0.341 nan 8.180 nan 0.000 0.494 377 N N 1.146 119.025 118.700 -1.368 0.000 2.250 377 N HA -0.186 4.554 4.740 -0.000 0.000 0.181 377 N C 1.532 176.702 175.510 -0.566 0.000 1.017 377 N CA 1.546 53.856 53.050 -1.234 0.000 0.866 377 N CB -0.994 36.376 38.487 -1.861 0.000 0.985 377 N HN 0.399 nan 8.380 nan 0.000 0.429 378 E N 0.850 120.775 120.200 -0.458 0.000 2.051 378 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 378 E C 2.185 178.613 176.600 -0.286 0.000 0.991 378 E CA 0.811 57.027 56.400 -0.308 0.000 0.799 378 E CB -0.049 29.517 29.700 -0.223 0.000 0.748 378 E HN 0.298 nan 8.360 nan 0.000 0.449 379 L N 0.721 121.788 121.223 -0.259 0.000 1.971 379 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 379 L C 2.535 179.224 176.870 -0.303 0.000 1.072 379 L CA 1.244 55.912 54.840 -0.286 0.000 0.758 379 L CB -0.498 41.395 42.059 -0.277 0.000 0.889 379 L HN 0.227 nan 8.230 nan 0.000 0.433 380 L N -0.581 120.512 121.223 -0.216 0.000 2.042 380 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 380 L C 2.518 179.249 176.870 -0.232 0.000 1.076 380 L CA 1.432 56.191 54.840 -0.136 0.000 0.749 380 L CB -0.517 41.571 42.059 0.048 0.000 0.893 380 L HN 0.298 nan 8.230 nan 0.000 0.432 381 I N 0.015 120.376 120.570 -0.349 0.000 2.335 381 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 381 I C 2.723 178.336 176.117 -0.841 0.000 1.129 381 I CA 1.112 61.977 61.300 -0.724 0.000 1.402 381 I CB -0.336 37.387 38.000 -0.461 0.000 1.069 381 I HN 0.216 nan 8.210 nan 0.000 0.424 382 A N -0.676 121.853 122.820 -0.484 0.000 1.929 382 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 382 A C 2.454 179.860 177.584 -0.297 0.000 1.176 382 A CA 1.774 53.596 52.037 -0.359 0.000 0.628 382 A CB -0.543 18.303 19.000 -0.257 0.000 0.816 382 A HN 0.340 nan 8.150 nan 0.000 0.444 383 S N -0.462 115.061 115.700 -0.295 0.000 2.338 383 S HA -0.126 4.344 4.470 -0.000 0.000 0.218 383 S C 1.803 176.351 174.600 -0.086 0.000 1.032 383 S CA 1.778 59.859 58.200 -0.198 0.000 0.999 383 S CB -0.543 62.530 63.200 -0.211 0.000 0.905 383 S HN 0.827 nan 8.310 nan 0.000 0.439 384 F N 1.794 121.696 119.950 -0.079 0.000 2.234 384 F HA 0.144 4.671 4.527 -0.000 0.000 0.299 384 F C 2.119 177.898 175.800 -0.035 0.000 1.087 384 F CA 1.182 59.150 58.000 -0.053 0.000 1.340 384 F CB -1.326 37.643 39.000 -0.051 0.000 1.031 384 F HN 0.092 nan 8.300 nan 0.000 0.500 385 S N 0.215 115.718 115.700 -0.330 0.000 2.348 385 S HA -0.247 4.223 4.470 -0.000 0.000 0.221 385 S C 2.007 176.628 174.600 0.035 0.000 1.033 385 S CA 1.430 59.541 58.200 -0.149 0.000 1.010 385 S CB -0.847 62.127 63.200 -0.377 0.000 0.891 385 S HN 0.655 nan 8.310 nan 0.000 0.442 386 H N 2.058 121.066 119.070 -0.103 0.000 2.290 386 H HA -0.002 4.554 4.556 0.000 0.000 0.298 386 H C 2.264 177.590 175.328 -0.004 0.000 1.087 386 H CA 1.978 57.994 56.048 -0.054 0.000 1.291 386 H CB -0.461 29.259 29.762 -0.070 0.000 1.369 386 H HN 0.234 nan 8.280 nan 0.000 0.492 387 R N 0.161 120.801 120.500 0.233 0.000 2.211 387 R HA -0.063 4.277 4.340 -0.000 0.000 0.240 387 R C 1.342 177.739 176.300 0.162 0.000 1.144 387 R CA 1.296 57.484 56.100 0.147 0.000 0.992 387 R CB -0.008 30.334 30.300 0.071 0.000 0.869 387 R HN 0.191 nan 8.270 nan 0.000 0.462 388 S N 0.324 116.127 115.700 0.172 0.000 2.634 388 S HA 0.166 4.636 4.470 -0.000 0.000 0.221 388 S C 1.379 176.042 174.600 0.105 0.000 0.952 388 S CA -0.294 57.992 58.200 0.143 0.000 0.930 388 S CB 0.128 63.422 63.200 0.157 0.000 0.780 388 S HN 0.292 nan 8.310 nan 0.000 0.498 389 I N 1.427 122.054 120.570 0.095 0.000 2.399 389 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 389 I C 1.699 177.847 176.117 0.053 0.000 1.146 389 I CA 1.312 62.638 61.300 0.043 0.000 1.412 389 I CB 0.003 38.007 38.000 0.006 0.000 1.076 389 I HN 0.270 nan 8.210 nan 0.000 0.432 390 D N 0.715 121.162 120.400 0.080 0.000 2.643 390 D HA 0.136 4.776 4.640 -0.000 0.000 0.244 390 D C -0.488 175.867 176.300 0.090 0.000 1.257 390 D CA 0.085 54.130 54.000 0.076 0.000 0.831 390 D CB 0.511 41.358 40.800 0.079 0.000 1.043 390 D HN -0.056 nan 8.370 nan 0.000 0.488 391 V N 1.468 121.438 119.914 0.093 0.000 2.435 391 V HA 0.288 4.408 4.120 -0.000 0.000 0.290 391 V C 0.553 176.696 176.094 0.082 0.000 1.030 391 V CA -0.943 61.410 62.300 0.089 0.000 0.881 391 V CB 1.895 33.784 31.823 0.109 0.000 0.983 391 V HN 0.091 nan 8.190 nan 0.000 0.445 392 R N 3.857 124.406 120.500 0.083 0.000 2.399 392 R HA 0.026 4.366 4.340 -0.000 0.000 0.324 392 R C -0.049 176.353 176.300 0.171 0.000 1.030 392 R CA 0.017 56.164 56.100 0.078 0.000 0.984 392 R CB -0.231 30.070 30.300 0.001 0.000 0.961 392 R HN 0.822 nan 8.270 nan 0.000 0.433 393 D N 2.745 123.229 120.400 0.139 0.000 2.779 393 D HA -0.200 4.440 4.640 -0.000 0.000 0.223 393 D C -0.292 176.218 176.300 0.349 0.000 1.227 393 D CA 1.790 55.908 54.000 0.197 0.000 0.653 393 D CB -0.507 40.383 40.800 0.150 0.000 0.973 393 D HN 0.873 nan 8.370 nan 0.000 0.402 394 G N -0.915 108.034 108.800 0.248 0.000 2.548 394 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 394 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 394 G C -1.490 173.480 174.900 0.117 0.000 1.349 394 G CA -0.751 44.469 45.100 0.200 0.000 0.792 394 G HN 0.128 nan 8.290 nan 0.000 0.481 395 I N -0.294 120.346 120.570 0.117 0.000 2.569 395 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 395 I C -1.017 175.132 176.117 0.054 0.000 1.028 395 I CA -1.006 60.323 61.300 0.049 0.000 1.082 395 I CB 2.099 40.051 38.000 -0.080 0.000 1.264 395 I HN 0.403 nan 8.210 nan 0.000 0.429 396 L N 7.752 129.012 121.223 0.062 0.000 2.297 396 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 396 L C -0.828 176.012 176.870 -0.049 0.000 1.040 396 L CA -0.071 54.776 54.840 0.012 0.000 0.867 396 L CB 0.064 42.149 42.059 0.042 0.000 1.244 396 L HN 0.422 nan 8.230 nan 0.000 0.433 397 L N 3.886 125.042 121.223 -0.111 0.000 2.492 397 L HA 0.109 4.449 4.340 -0.000 0.000 0.280 397 L C 1.739 178.569 176.870 -0.067 0.000 1.240 397 L CA 0.320 55.094 54.840 -0.110 0.000 0.831 397 L CB 0.319 42.304 42.059 -0.123 0.000 1.100 397 L HN 0.799 nan 8.230 nan 0.000 0.505 398 A N 1.006 123.804 122.820 -0.036 0.000 2.216 398 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 398 A C 1.893 179.450 177.584 -0.044 0.000 1.160 398 A CA 1.423 53.446 52.037 -0.023 0.000 0.725 398 A CB -0.479 18.521 19.000 0.000 0.000 0.784 398 A HN 0.855 nan 8.150 nan 0.000 0.472 399 T N -1.883 112.633 114.554 -0.063 0.000 3.081 399 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 399 T C 1.455 176.104 174.700 -0.084 0.000 1.100 399 T CA 1.331 63.389 62.100 -0.070 0.000 1.038 399 T CB -0.071 68.754 68.868 -0.072 0.000 0.962 399 T HN 1.221 nan 8.240 nan 0.000 0.516 400 G N 0.897 109.633 108.800 -0.106 0.000 2.317 400 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 400 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 400 G C 0.147 174.920 174.900 -0.213 0.000 1.042 400 G CA -0.051 44.967 45.100 -0.138 0.000 0.623 400 G HN 0.503 nan 8.290 nan 0.000 0.509 401 L N 0.822 121.943 121.223 -0.170 0.000 2.472 401 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 401 L C 0.979 177.716 176.870 -0.221 0.000 1.209 401 L CA -0.547 54.191 54.840 -0.169 0.000 0.817 401 L CB 0.414 42.417 42.059 -0.093 0.000 1.106 401 L HN 0.316 nan 8.230 nan 0.000 0.479 402 H N -0.626 118.391 119.070 -0.088 0.000 2.595 402 H HA 0.654 5.210 4.556 0.000 0.000 0.346 402 H C -1.009 174.197 175.328 -0.203 0.000 1.181 402 H CA -0.760 55.182 56.048 -0.176 0.000 1.242 402 H CB 2.114 31.743 29.762 -0.221 0.000 1.652 402 H HN 0.169 nan 8.280 nan 0.000 0.548 403 V N 2.729 122.566 119.914 -0.129 0.000 2.567 403 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 403 V C -0.735 175.231 176.094 -0.213 0.000 1.047 403 V CA -0.839 61.372 62.300 -0.147 0.000 0.880 403 V CB 1.234 32.991 31.823 -0.110 0.000 1.009 403 V HN 0.778 nan 8.190 nan 0.000 0.429 404 H N 2.923 121.961 119.070 -0.053 0.000 2.502 404 H HA 0.428 4.984 4.556 0.000 0.000 0.338 404 H C 1.080 176.321 175.328 -0.146 0.000 1.155 404 H CA -0.554 55.484 56.048 -0.017 0.000 1.237 404 H CB 2.160 31.907 29.762 -0.024 0.000 1.534 404 H HN 0.561 nan 8.280 nan 0.000 0.523 405 R N 1.455 122.076 120.500 0.202 0.000 2.178 405 R HA -0.284 4.056 4.340 -0.000 0.000 0.257 405 R C 0.983 177.330 176.300 0.080 0.000 1.163 405 R CA 2.251 58.459 56.100 0.179 0.000 0.981 405 R CB 0.021 30.490 30.300 0.282 0.000 0.878 405 R HN 0.536 nan 8.270 nan 0.000 0.454 406 N N -0.546 118.173 118.700 0.031 0.000 2.080 406 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 406 N C 1.673 177.175 175.510 -0.013 0.000 1.036 406 N CA 1.861 54.913 53.050 0.003 0.000 0.846 406 N CB -0.079 38.400 38.487 -0.014 0.000 1.015 406 N HN 0.086 nan 8.380 nan 0.000 0.423 407 S N 0.249 115.910 115.700 -0.064 0.000 2.370 407 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 407 S C 2.043 176.545 174.600 -0.164 0.000 1.033 407 S CA 1.143 59.285 58.200 -0.097 0.000 1.011 407 S CB -0.558 62.577 63.200 -0.109 0.000 0.852 407 S HN 0.510 nan 8.310 nan 0.000 0.457 408 A N 1.549 124.159 122.820 -0.349 0.000 1.883 408 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 408 A C 1.839 179.309 177.584 -0.190 0.000 1.186 408 A CA 2.009 53.772 52.037 -0.456 0.000 0.624 408 A CB -1.046 17.260 19.000 -1.156 0.000 0.822 408 A HN 0.546 nan 8.150 nan 0.000 0.444 409 H N -0.807 118.183 119.070 -0.133 0.000 2.353 409 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 409 H C 2.629 177.955 175.328 -0.004 0.000 1.090 409 H CA 1.776 57.810 56.048 -0.024 0.000 1.327 409 H CB -0.160 29.599 29.762 -0.005 0.000 1.383 409 H HN 0.526 nan 8.280 nan 0.000 0.508 410 S N -0.194 115.561 115.700 0.092 0.000 2.399 410 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 410 S C 2.163 176.791 174.600 0.046 0.000 1.022 410 S CA 0.877 59.110 58.200 0.055 0.000 0.983 410 S CB -0.330 62.883 63.200 0.022 0.000 0.803 410 S HN 0.498 nan 8.310 nan 0.000 0.480 411 A N -0.463 122.366 122.820 0.016 0.000 2.238 411 A HA 0.506 4.826 4.320 -0.000 0.000 0.208 411 A C 1.684 179.362 177.584 0.156 0.000 1.177 411 A CA 0.881 52.938 52.037 0.033 0.000 0.804 411 A CB -0.935 18.023 19.000 -0.069 0.000 0.823 411 A HN 1.375 nan 8.150 nan 0.000 0.482 412 G N -1.511 107.373 108.800 0.141 0.000 2.175 412 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 412 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 412 G C 0.701 175.745 174.900 0.239 0.000 0.982 412 G CA 0.695 45.917 45.100 0.203 0.000 0.641 412 G HN 1.668 nan 8.290 nan 0.000 0.527 413 V N -1.391 118.624 119.914 0.168 0.000 2.982 413 V HA 0.731 4.851 4.120 -0.000 0.000 0.368 413 V C 1.738 177.823 176.094 -0.015 0.000 1.350 413 V CA 0.960 63.362 62.300 0.169 0.000 1.251 413 V CB -0.046 31.877 31.823 0.167 0.000 1.284 413 V HN 0.750 nan 8.190 nan 0.000 0.533 414 G N 1.306 109.983 108.800 -0.205 0.000 2.433 414 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 414 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 414 G C 1.602 176.307 174.900 -0.325 0.000 1.186 414 G CA 1.229 45.904 45.100 -0.709 0.000 0.779 414 G HN 0.877 nan 8.290 nan 0.000 0.543 415 A N 0.657 123.410 122.820 -0.113 0.000 1.873 415 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 415 A C 2.412 180.016 177.584 0.033 0.000 1.193 415 A CA 1.632 53.677 52.037 0.013 0.000 0.629 415 A CB -0.493 18.541 19.000 0.055 0.000 0.826 415 A HN 0.437 nan 8.150 nan 0.000 0.447 416 I N -2.288 118.291 120.570 0.016 0.000 2.439 416 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 416 I C 2.199 178.318 176.117 0.005 0.000 1.139 416 I CA 1.272 62.552 61.300 -0.033 0.000 1.438 416 I CB -0.140 37.734 38.000 -0.210 0.000 1.085 416 I HN 0.383 nan 8.210 nan 0.000 0.427 417 F N 1.981 121.880 119.950 -0.085 0.000 2.171 417 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 417 F C 2.021 177.830 175.800 0.014 0.000 1.090 417 F CA 1.870 59.848 58.000 -0.037 0.000 1.293 417 F CB -0.265 38.699 39.000 -0.060 0.000 1.013 417 F HN 0.164 nan 8.300 nan 0.000 0.486 418 D N -0.331 120.152 120.400 0.139 0.000 2.178 418 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 418 D C 2.378 178.680 176.300 0.002 0.000 0.974 418 D CA 0.885 54.949 54.000 0.107 0.000 0.841 418 D CB -0.265 40.632 40.800 0.162 0.000 0.953 418 D HN 0.319 nan 8.370 nan 0.000 0.478 419 R N 0.263 120.752 120.500 -0.019 0.000 2.075 419 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 419 R C 2.352 178.601 176.300 -0.084 0.000 1.126 419 R CA 0.518 56.594 56.100 -0.041 0.000 0.963 419 R CB -0.259 30.020 30.300 -0.034 0.000 0.858 419 R HN 0.062 nan 8.270 nan 0.000 0.435 420 V N 1.321 121.156 119.914 -0.132 0.000 2.233 420 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 420 V C 2.200 178.199 176.094 -0.158 0.000 1.050 420 V CA 1.667 63.870 62.300 -0.160 0.000 1.010 420 V CB -0.456 31.238 31.823 -0.214 0.000 0.637 420 V HN 0.181 nan 8.190 nan 0.000 0.444 421 L N -0.260 120.843 121.223 -0.200 0.000 2.017 421 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 421 L C 2.600 179.432 176.870 -0.064 0.000 1.073 421 L CA 2.319 57.087 54.840 -0.119 0.000 0.745 421 L CB -1.644 40.365 42.059 -0.083 0.000 0.894 421 L HN 0.341 nan 8.230 nan 0.000 0.432 422 T N -0.962 113.563 114.554 -0.048 0.000 2.701 422 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 422 T C 1.778 176.449 174.700 -0.048 0.000 1.040 422 T CA 1.481 63.561 62.100 -0.033 0.000 1.147 422 T CB -0.043 68.816 68.868 -0.014 0.000 0.865 422 T HN 0.376 nan 8.240 nan 0.000 0.426 423 E N 0.077 120.241 120.200 -0.059 0.000 2.170 423 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 423 E C 1.898 178.445 176.600 -0.088 0.000 0.981 423 E CA 0.581 56.940 56.400 -0.068 0.000 0.830 423 E CB 0.119 29.778 29.700 -0.068 0.000 0.775 423 E HN 0.392 nan 8.360 nan 0.000 0.470 424 L N -0.767 120.394 121.223 -0.103 0.000 2.670 424 L HA 0.046 4.386 4.340 -0.000 0.000 0.177 424 L C 2.231 179.033 176.870 -0.114 0.000 1.181 424 L CA 0.074 54.839 54.840 -0.126 0.000 0.856 424 L CB -0.514 41.442 42.059 -0.171 0.000 1.205 424 L HN -0.064 nan 8.230 nan 0.000 0.506 425 V N 0.747 120.603 119.914 -0.098 0.000 2.219 425 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 425 V C 2.836 178.890 176.094 -0.066 0.000 1.053 425 V CA 2.511 64.769 62.300 -0.070 0.000 1.009 425 V CB -0.997 30.802 31.823 -0.039 0.000 0.636 425 V HN 0.663 nan 8.190 nan 0.000 0.445 426 S N 0.123 115.791 115.700 -0.053 0.000 2.383 426 S HA -0.276 4.194 4.470 -0.000 0.000 0.229 426 S C 1.941 176.507 174.600 -0.057 0.000 1.030 426 S CA 1.853 60.027 58.200 -0.043 0.000 1.002 426 S CB -0.527 62.655 63.200 -0.030 0.000 0.829 426 S HN 0.640 nan 8.310 nan 0.000 0.467 427 K N 0.322 120.682 120.400 -0.068 0.000 2.217 427 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 427 K C 2.197 178.740 176.600 -0.095 0.000 1.051 427 K CA 1.189 57.432 56.287 -0.075 0.000 0.952 427 K CB -0.249 32.206 32.500 -0.074 0.000 0.736 427 K HN 0.464 nan 8.250 nan 0.000 0.453 428 M N -0.002 119.529 119.600 -0.116 0.000 2.319 428 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 428 M C 2.271 178.476 176.300 -0.159 0.000 1.068 428 M CA 1.103 56.307 55.300 -0.159 0.000 1.118 428 M CB -0.023 32.450 32.600 -0.212 0.000 1.395 428 M HN 0.056 nan 8.290 nan 0.000 0.435 429 R N 0.666 121.098 120.500 -0.115 0.000 2.073 429 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 429 R C 1.286 177.547 176.300 -0.065 0.000 1.120 429 R CA 1.506 57.556 56.100 -0.084 0.000 0.967 429 R CB -0.078 30.193 30.300 -0.049 0.000 0.862 429 R HN 0.318 nan 8.270 nan 0.000 0.436 430 D N 0.385 120.749 120.400 -0.061 0.000 2.144 430 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 430 D C 1.848 178.111 176.300 -0.061 0.000 0.978 430 D CA 1.239 55.209 54.000 -0.050 0.000 0.833 430 D CB -0.111 40.662 40.800 -0.045 0.000 0.961 430 D HN 0.310 nan 8.370 nan 0.000 0.470 431 M N -0.326 119.224 119.600 -0.084 0.000 2.492 431 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 431 M C -0.158 176.072 176.300 -0.117 0.000 1.090 431 M CA 0.445 55.680 55.300 -0.109 0.000 1.110 431 M CB 0.166 32.690 32.600 -0.127 0.000 1.407 431 M HN -0.103 nan 8.290 nan 0.000 0.470 432 R N 0.453 120.898 120.500 -0.091 0.000 3.261 432 R HA -0.132 4.208 4.340 -0.000 0.000 0.257 432 R C -0.199 176.058 176.300 -0.071 0.000 1.014 432 R CA 0.188 56.252 56.100 -0.059 0.000 0.681 432 R CB -2.427 27.867 30.300 -0.011 0.000 1.155 432 R HN 0.456 nan 8.270 nan 0.000 0.424 433 M N 2.729 122.253 119.600 -0.127 0.000 2.364 433 M HA -0.008 4.472 4.480 -0.000 0.000 0.342 433 M C 0.535 176.827 176.300 -0.013 0.000 1.601 433 M CA 0.382 55.618 55.300 -0.107 0.000 1.156 433 M CB 0.205 32.702 32.600 -0.172 0.000 1.912 433 M HN 0.216 nan 8.290 nan 0.000 0.460 434 D N 4.999 125.487 120.400 0.147 0.000 2.377 434 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 434 D C 0.543 177.016 176.300 0.290 0.000 1.196 434 D CA -0.465 53.692 54.000 0.261 0.000 0.962 434 D CB 0.764 41.754 40.800 0.317 0.000 1.127 434 D HN 0.411 nan 8.370 nan 0.000 0.471 435 K N 0.282 120.829 120.400 0.246 0.000 2.032 435 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 435 K C 2.050 178.684 176.600 0.057 0.000 1.048 435 K CA 1.495 57.843 56.287 0.103 0.000 0.927 435 K CB -0.963 31.547 32.500 0.018 0.000 0.712 435 K HN 0.546 nan 8.250 nan 0.000 0.441 436 T N 1.984 116.551 114.554 0.022 0.000 2.665 436 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 436 T C 1.819 176.449 174.700 -0.117 0.000 1.035 436 T CA 1.701 63.718 62.100 -0.138 0.000 1.151 436 T CB -0.137 68.478 68.868 -0.422 0.000 0.862 436 T HN 0.397 nan 8.240 nan 0.000 0.438 437 E N 0.341 120.543 120.200 0.004 0.000 2.072 437 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 437 E C 2.178 178.825 176.600 0.078 0.000 0.985 437 E CA 0.748 57.197 56.400 0.082 0.000 0.801 437 E CB -0.248 29.554 29.700 0.170 0.000 0.750 437 E HN 0.266 nan 8.360 nan 0.000 0.452 438 L N 0.948 122.233 121.223 0.103 0.000 1.976 438 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 438 L C 2.300 179.200 176.870 0.050 0.000 1.071 438 L CA 2.379 57.278 54.840 0.097 0.000 0.746 438 L CB -0.992 41.182 42.059 0.191 0.000 0.890 438 L HN 0.112 nan 8.230 nan 0.000 0.432 439 G N -1.061 107.771 108.800 0.054 0.000 2.505 439 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 439 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 439 G C 1.586 176.558 174.900 0.121 0.000 1.145 439 G CA 1.214 46.376 45.100 0.104 0.000 0.761 439 G HN 0.577 nan 8.290 nan 0.000 0.571 440 C N 0.165 119.513 119.300 0.079 0.000 2.442 440 C HA 0.018 4.478 4.460 -0.000 0.000 0.279 440 C C 2.940 177.997 174.990 0.112 0.000 1.237 440 C CA 0.794 59.873 59.018 0.101 0.000 1.722 440 C CB -1.209 26.593 27.740 0.102 0.000 2.056 440 C HN 0.468 nan 8.230 nan 0.000 0.469 441 L N 0.230 121.503 121.223 0.084 0.000 2.021 441 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 441 L C 2.894 179.787 176.870 0.038 0.000 1.074 441 L CA 1.740 56.611 54.840 0.052 0.000 0.760 441 L CB -0.737 41.327 42.059 0.009 0.000 0.889 441 L HN 0.398 nan 8.230 nan 0.000 0.433 442 R N -0.236 120.284 120.500 0.033 0.000 2.082 442 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 442 R C 2.461 178.844 176.300 0.138 0.000 1.136 442 R CA 1.513 57.630 56.100 0.029 0.000 0.935 442 R CB -0.699 29.583 30.300 -0.030 0.000 0.842 442 R HN 0.387 nan 8.270 nan 0.000 0.430 443 A N 1.363 124.291 122.820 0.181 0.000 1.940 443 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 443 A C 2.185 179.724 177.584 -0.076 0.000 1.190 443 A CA 1.705 53.728 52.037 -0.024 0.000 0.647 443 A CB -0.741 18.270 19.000 0.019 0.000 0.821 443 A HN 0.273 nan 8.150 nan 0.000 0.457 444 I N -0.191 120.431 120.570 0.086 0.000 2.142 444 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 444 I C 2.542 178.722 176.117 0.104 0.000 1.078 444 I CA 1.842 63.235 61.300 0.156 0.000 1.343 444 I CB -0.412 37.692 38.000 0.174 0.000 1.046 444 I HN 0.635 nan 8.210 nan 0.000 0.405 445 I N 0.016 120.615 120.570 0.047 0.000 2.361 445 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 445 I C 2.415 178.546 176.117 0.024 0.000 1.133 445 I CA 1.466 62.781 61.300 0.024 0.000 1.413 445 I CB -0.179 37.805 38.000 -0.026 0.000 1.073 445 I HN 0.153 nan 8.210 nan 0.000 0.424 446 L N 1.143 122.348 121.223 -0.030 0.000 2.017 446 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 446 L C 0.733 177.577 176.870 -0.044 0.000 1.073 446 L CA 1.716 56.489 54.840 -0.112 0.000 0.745 446 L CB -0.803 41.047 42.059 -0.348 0.000 0.894 446 L HN 0.178 nan 8.230 nan 0.000 0.432 447 F N 1.269 121.288 119.950 0.116 0.000 2.661 447 F HA 0.266 4.793 4.527 -0.000 0.000 0.356 447 F C 0.433 176.294 175.800 0.102 0.000 1.244 447 F CA -0.915 57.156 58.000 0.119 0.000 1.290 447 F CB -1.438 37.622 39.000 0.100 0.000 1.677 447 F HN 0.152 nan 8.300 nan 0.000 0.649 448 N N 3.124 121.975 118.700 0.252 0.000 2.485 448 N HA 0.306 5.046 4.740 -0.000 0.000 0.243 448 N C -2.100 173.499 175.510 0.149 0.000 0.987 448 N CA -2.405 50.746 53.050 0.168 0.000 0.940 448 N CB 1.480 40.038 38.487 0.117 0.000 1.122 448 N HN -0.027 nan 8.380 nan 0.000 0.509 449 P HA -0.007 nan 4.420 nan 0.000 0.226 449 P C 0.026 177.373 177.300 0.078 0.000 1.153 449 P CA 0.844 64.002 63.100 0.096 0.000 0.777 449 P CB 0.370 32.119 31.700 0.082 0.000 0.794 450 D N -0.445 120.001 120.400 0.076 0.000 2.363 450 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 450 D C 0.814 177.154 176.300 0.067 0.000 0.994 450 D CA 0.266 54.303 54.000 0.062 0.000 0.890 450 D CB -0.288 40.543 40.800 0.052 0.000 0.906 450 D HN 0.084 nan 8.370 nan 0.000 0.530 451 A N 1.803 124.672 122.820 0.082 0.000 2.545 451 A HA -0.012 4.308 4.320 -0.000 0.000 0.253 451 A C 0.539 178.169 177.584 0.077 0.000 1.074 451 A CA -0.005 52.085 52.037 0.089 0.000 0.760 451 A CB 0.239 19.307 19.000 0.113 0.000 1.005 451 A HN -0.191 nan 8.150 nan 0.000 0.506 452 K N 1.793 122.236 120.400 0.071 0.000 2.412 452 K HA 0.347 4.667 4.320 -0.000 0.000 0.281 452 K C 1.215 177.852 176.600 0.060 0.000 1.027 452 K CA 0.880 57.204 56.287 0.061 0.000 0.989 452 K CB 0.317 32.852 32.500 0.058 0.000 0.935 452 K HN 1.605 nan 8.250 nan 0.000 0.475 453 G N 1.814 110.644 108.800 0.050 0.000 2.157 453 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 453 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 453 G C 0.088 175.015 174.900 0.045 0.000 0.979 453 G CA -0.221 44.906 45.100 0.045 0.000 0.650 453 G HN 0.448 nan 8.290 nan 0.000 0.529 454 L N 1.419 122.673 121.223 0.050 0.000 2.456 454 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 454 L C 2.204 179.093 176.870 0.031 0.000 1.189 454 L CA 0.369 55.238 54.840 0.048 0.000 0.846 454 L CB 1.020 43.116 42.059 0.060 0.000 1.111 454 L HN 0.421 nan 8.230 nan 0.000 0.475 455 S N 2.080 117.793 115.700 0.022 0.000 2.338 455 S HA -0.135 4.335 4.470 -0.000 0.000 0.218 455 S C 0.890 175.495 174.600 0.008 0.000 1.032 455 S CA 0.859 59.066 58.200 0.011 0.000 0.999 455 S CB -0.112 63.089 63.200 0.002 0.000 0.905 455 S HN 0.744 nan 8.310 nan 0.000 0.439 456 N N 1.993 120.696 118.700 0.004 0.000 2.706 456 N HA 0.476 5.216 4.740 -0.000 0.000 0.240 456 N C -2.554 172.958 175.510 0.003 0.000 1.039 456 N CA -2.439 50.610 53.050 -0.002 0.000 0.888 456 N CB 1.596 40.074 38.487 -0.015 0.000 1.128 456 N HN 0.025 nan 8.380 nan 0.000 0.512 457 P HA -0.103 nan 4.420 nan 0.000 0.216 457 P C 1.294 178.600 177.300 0.010 0.000 1.153 457 P CA 1.140 64.254 63.100 0.023 0.000 0.844 457 P CB 0.251 31.969 31.700 0.029 0.000 0.787 458 S N -0.688 115.011 115.700 -0.001 0.000 2.383 458 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 458 S C 2.155 176.733 174.600 -0.037 0.000 1.030 458 S CA 1.741 59.934 58.200 -0.012 0.000 1.002 458 S CB -1.669 61.522 63.200 -0.014 0.000 0.829 458 S HN 0.242 nan 8.310 nan 0.000 0.467 459 E N 1.641 121.814 120.200 -0.045 0.000 2.038 459 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 459 E C 2.281 178.812 176.600 -0.116 0.000 1.000 459 E CA 1.696 58.047 56.400 -0.081 0.000 0.803 459 E CB -1.518 28.141 29.700 -0.069 0.000 0.750 459 E HN 0.478 nan 8.360 nan 0.000 0.448 460 V N 1.368 121.242 119.914 -0.067 0.000 2.287 460 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 460 V C 2.724 178.787 176.094 -0.052 0.000 1.053 460 V CA 2.335 64.603 62.300 -0.053 0.000 1.027 460 V CB -0.451 31.416 31.823 0.073 0.000 0.646 460 V HN 0.686 nan 8.190 nan 0.000 0.447 461 E N 0.661 120.854 120.200 -0.011 0.000 2.070 461 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 461 E C 1.990 178.559 176.600 -0.050 0.000 1.004 461 E CA 2.096 58.502 56.400 0.010 0.000 0.805 461 E CB -0.619 29.094 29.700 0.022 0.000 0.744 461 E HN 0.346 nan 8.360 nan 0.000 0.451 462 V N 0.809 120.661 119.914 -0.103 0.000 2.332 462 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 462 V C 2.572 178.520 176.094 -0.242 0.000 1.055 462 V CA 1.876 64.083 62.300 -0.155 0.000 1.038 462 V CB -0.534 31.196 31.823 -0.156 0.000 0.651 462 V HN 0.319 nan 8.190 nan 0.000 0.450 463 L N 0.097 121.112 121.223 -0.347 0.000 2.141 463 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 463 L C 2.752 179.433 176.870 -0.315 0.000 1.094 463 L CA 1.859 56.367 54.840 -0.553 0.000 0.763 463 L CB -0.490 40.863 42.059 -1.177 0.000 0.908 463 L HN 0.451 nan 8.230 nan 0.000 0.437 464 R N 0.743 121.184 120.500 -0.099 0.000 2.119 464 R HA -0.133 4.207 4.340 -0.000 0.000 0.222 464 R C 1.849 178.096 176.300 -0.088 0.000 1.088 464 R CA 1.289 57.476 56.100 0.145 0.000 0.984 464 R CB -0.491 29.975 30.300 0.277 0.000 0.884 464 R HN 0.470 nan 8.270 nan 0.000 0.447 465 E N 1.118 121.134 120.200 -0.306 0.000 2.268 465 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 465 E C 1.444 177.570 176.600 -0.791 0.000 0.995 465 E CA 0.745 56.560 56.400 -0.974 0.000 0.836 465 E CB -0.049 29.367 29.700 -0.474 0.000 0.763 465 E HN 0.403 nan 8.360 nan 0.000 0.491 466 K N 0.901 121.073 120.400 -0.379 0.000 2.076 466 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 466 K C 2.217 178.733 176.600 -0.139 0.000 1.051 466 K CA 1.077 57.221 56.287 -0.238 0.000 0.949 466 K CB 0.045 32.426 32.500 -0.198 0.000 0.726 466 K HN -0.003 nan 8.250 nan 0.000 0.443 467 V N 1.399 121.283 119.914 -0.049 0.000 2.261 467 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 467 V C 2.275 178.456 176.094 0.145 0.000 1.047 467 V CA 1.935 64.294 62.300 0.098 0.000 1.015 467 V CB -0.782 31.177 31.823 0.225 0.000 0.642 467 V HN 0.370 nan 8.190 nan 0.000 0.446 468 Y N 0.975 121.384 120.300 0.181 0.000 2.616 468 Y HA 0.371 4.921 4.550 -0.000 0.000 0.296 468 Y C 2.084 178.075 175.900 0.150 0.000 1.154 468 Y CA 0.356 58.619 58.100 0.271 0.000 1.325 468 Y CB -1.081 37.597 38.460 0.364 0.000 1.007 468 Y HN 0.085 nan 8.280 nan 0.000 0.542 469 A N 0.432 123.263 122.820 0.019 0.000 1.855 469 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 469 A C 2.388 179.963 177.584 -0.015 0.000 1.195 469 A CA 1.389 53.413 52.037 -0.021 0.000 0.610 469 A CB -1.087 17.846 19.000 -0.112 0.000 0.837 469 A HN 0.421 nan 8.150 nan 0.000 0.444 470 S N -0.178 115.530 115.700 0.014 0.000 2.370 470 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 470 S C 1.885 176.538 174.600 0.088 0.000 1.033 470 S CA 1.534 59.761 58.200 0.044 0.000 1.011 470 S CB -0.479 62.752 63.200 0.051 0.000 0.852 470 S HN 0.465 nan 8.310 nan 0.000 0.457 471 L N 2.037 123.335 121.223 0.126 0.000 2.012 471 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 471 L C 2.305 179.256 176.870 0.136 0.000 1.073 471 L CA 2.042 57.004 54.840 0.205 0.000 0.748 471 L CB -0.684 41.574 42.059 0.332 0.000 0.891 471 L HN 0.361 nan 8.230 nan 0.000 0.431 472 E N -1.531 118.526 120.200 -0.239 0.000 2.110 472 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 472 E C 1.861 178.326 176.600 -0.226 0.000 0.988 472 E CA 1.646 57.610 56.400 -0.727 0.000 0.804 472 E CB -0.079 28.752 29.700 -1.449 0.000 0.745 472 E HN 0.572 nan 8.360 nan 0.000 0.458 473 T N 0.148 114.642 114.554 -0.100 0.000 2.674 473 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 473 T C 1.448 176.180 174.700 0.054 0.000 1.039 473 T CA 1.552 63.641 62.100 -0.019 0.000 1.150 473 T CB -0.668 68.205 68.868 0.009 0.000 0.864 473 T HN 0.365 nan 8.240 nan 0.000 0.427 474 Y N 1.298 121.599 120.300 0.002 0.000 2.069 474 Y HA -0.295 4.255 4.550 0.000 0.000 0.278 474 Y C 2.614 178.563 175.900 0.081 0.000 1.175 474 Y CA 1.095 59.220 58.100 0.041 0.000 1.134 474 Y CB -0.942 37.564 38.460 0.078 0.000 0.965 474 Y HN 0.236 nan 8.280 nan 0.000 0.498 475 C N 0.352 119.774 119.300 0.202 0.000 2.411 475 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 475 C C 2.566 177.611 174.990 0.092 0.000 1.288 475 C CA 1.415 60.557 59.018 0.207 0.000 1.764 475 C CB -1.060 26.854 27.740 0.290 0.000 1.974 475 C HN 0.467 nan 8.230 nan 0.000 0.498 476 K N 0.564 120.972 120.400 0.014 0.000 2.103 476 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 476 K C 2.192 178.756 176.600 -0.060 0.000 1.052 476 K CA 1.173 57.455 56.287 -0.009 0.000 0.945 476 K CB -0.272 32.214 32.500 -0.025 0.000 0.722 476 K HN 0.591 nan 8.250 nan 0.000 0.443 477 Q N -0.071 119.657 119.800 -0.119 0.000 1.969 477 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 477 Q C 2.070 177.905 176.000 -0.276 0.000 0.978 477 Q CA 1.436 57.138 55.803 -0.168 0.000 0.830 477 Q CB -0.154 28.487 28.738 -0.161 0.000 0.896 477 Q HN 0.134 nan 8.270 nan 0.000 0.431 478 K N -0.056 120.040 120.400 -0.507 0.000 2.148 478 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 478 K C -0.078 176.017 176.600 -0.843 0.000 1.050 478 K CA 0.917 56.736 56.287 -0.781 0.000 0.942 478 K CB 0.302 32.058 32.500 -1.240 0.000 0.724 478 K HN 0.187 nan 8.250 nan 0.000 0.446 479 Y N 0.166 120.377 120.300 -0.148 0.000 2.495 479 Y HA 0.238 4.788 4.550 -0.000 0.000 0.362 479 Y C -1.944 173.929 175.900 -0.046 0.000 0.956 479 Y CA -2.047 56.010 58.100 -0.072 0.000 1.127 479 Y CB 1.105 39.539 38.460 -0.042 0.000 1.173 479 Y HN 0.095 nan 8.280 nan 0.000 0.639 480 P HA -0.248 nan 4.420 nan 0.000 0.218 480 P C 1.212 178.537 177.300 0.042 0.000 1.148 480 P CA 1.562 64.676 63.100 0.023 0.000 0.822 480 P CB 0.587 32.279 31.700 -0.014 0.000 0.784 481 E N 0.022 120.254 120.200 0.053 0.000 2.150 481 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 481 E C 0.777 177.408 176.600 0.053 0.000 0.985 481 E CA 0.585 57.013 56.400 0.047 0.000 0.814 481 E CB -0.156 29.571 29.700 0.046 0.000 0.752 481 E HN 0.363 nan 8.360 nan 0.000 0.466 482 Q N -0.188 119.660 119.800 0.079 0.000 2.503 482 Q HA 0.163 4.503 4.340 -0.000 0.000 0.227 482 Q C 0.682 176.723 176.000 0.069 0.000 1.109 482 Q CA 0.087 55.926 55.803 0.060 0.000 0.922 482 Q CB 1.513 30.277 28.738 0.043 0.000 1.249 482 Q HN 0.255 nan 8.270 nan 0.000 0.530 483 Q N 1.459 121.292 119.800 0.055 0.000 2.331 483 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 483 Q C 1.633 177.680 176.000 0.079 0.000 0.944 483 Q CA 1.305 57.146 55.803 0.063 0.000 0.892 483 Q CB 0.046 nan 28.738 nan 0.000 0.983 483 Q HN 0.766 nan 8.270 nan 0.000 0.482 484 G N -0.067 108.767 108.800 0.057 0.000 3.088 484 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 484 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 484 G C 1.385 176.314 174.900 0.049 0.000 1.159 484 G CA 0.445 45.577 45.100 0.052 0.000 0.760 484 G HN 0.559 nan 8.290 nan 0.000 0.550 485 R N -0.292 120.243 120.500 0.059 0.000 2.091 485 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 485 R C 2.016 178.374 176.300 0.097 0.000 1.136 485 R CA 1.435 57.555 56.100 0.033 0.000 0.959 485 R CB -0.507 29.788 30.300 -0.008 0.000 0.856 485 R HN 0.256 nan 8.270 nan 0.000 0.437 486 F N 1.366 121.324 119.950 0.014 0.000 2.046 486 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 486 F C 2.148 177.947 175.800 -0.003 0.000 1.123 486 F CA 1.630 59.649 58.000 0.030 0.000 1.199 486 F CB -0.996 38.034 39.000 0.051 0.000 0.972 486 F HN 0.154 nan 8.300 nan 0.000 0.474 487 A N 0.459 123.162 122.820 -0.195 0.000 1.851 487 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 487 A C 2.379 179.822 177.584 -0.235 0.000 1.195 487 A CA 2.106 53.949 52.037 -0.323 0.000 0.622 487 A CB -1.166 17.754 19.000 -0.134 0.000 0.831 487 A HN 0.487 nan 8.150 nan 0.000 0.444 488 K N -0.533 119.793 120.400 -0.124 0.000 2.107 488 K HA -0.207 4.113 4.320 -0.000 0.000 0.211 488 K C 1.950 178.479 176.600 -0.119 0.000 1.049 488 K CA 1.839 58.065 56.287 -0.102 0.000 0.927 488 K CB -0.368 32.091 32.500 -0.068 0.000 0.714 488 K HN 0.519 nan 8.250 nan 0.000 0.452 489 L N 0.651 121.801 121.223 -0.120 0.000 1.994 489 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 489 L C 2.417 179.199 176.870 -0.147 0.000 1.071 489 L CA 1.101 55.879 54.840 -0.103 0.000 0.745 489 L CB -0.396 41.644 42.059 -0.033 0.000 0.892 489 L HN 0.267 nan 8.230 nan 0.000 0.431 490 L N -0.390 120.681 121.223 -0.253 0.000 2.079 490 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 490 L C 2.269 179.028 176.870 -0.185 0.000 1.081 490 L CA 1.098 55.781 54.840 -0.261 0.000 0.752 490 L CB -0.516 41.280 42.059 -0.438 0.000 0.896 490 L HN 0.331 nan 8.230 nan 0.000 0.433 491 L N -0.355 120.765 121.223 -0.172 0.000 2.633 491 L HA -0.085 4.255 4.340 -0.000 0.000 0.235 491 L C 2.172 178.978 176.870 -0.106 0.000 1.163 491 L CA 0.140 54.903 54.840 -0.128 0.000 0.859 491 L CB -0.385 41.604 42.059 -0.116 0.000 0.973 491 L HN 0.235 nan 8.230 nan 0.000 0.451 492 R N -0.835 119.600 120.500 -0.108 0.000 2.290 492 R HA 0.107 4.447 4.340 -0.000 0.000 0.197 492 R C 1.793 178.034 176.300 -0.099 0.000 0.913 492 R CA 0.190 56.230 56.100 -0.100 0.000 1.040 492 R CB 0.050 30.290 30.300 -0.101 0.000 0.992 492 R HN 0.217 nan 8.270 nan 0.000 0.500 493 L N 1.559 122.724 121.223 -0.097 0.000 2.056 493 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 493 L C -0.678 176.144 176.870 -0.080 0.000 1.078 493 L CA 1.874 56.662 54.840 -0.087 0.000 0.749 493 L CB -1.816 40.197 42.059 -0.076 0.000 0.901 493 L HN 0.041 nan 8.230 nan 0.000 0.433 494 P HA -0.111 nan 4.420 nan 0.000 0.218 494 P C 1.441 178.701 177.300 -0.067 0.000 1.149 494 P CA 1.630 64.691 63.100 -0.064 0.000 0.817 494 P CB 0.116 31.781 31.700 -0.059 0.000 0.785 495 A N 0.074 122.849 122.820 -0.076 0.000 1.930 495 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 495 A C 2.378 179.906 177.584 -0.094 0.000 1.175 495 A CA 1.092 53.082 52.037 -0.079 0.000 0.627 495 A CB -1.537 17.413 19.000 -0.083 0.000 0.815 495 A HN 0.124 nan 8.150 nan 0.000 0.443 496 L N -1.173 119.984 121.223 -0.109 0.000 2.141 496 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 496 L C 2.720 179.518 176.870 -0.121 0.000 1.094 496 L CA 1.359 56.117 54.840 -0.136 0.000 0.763 496 L CB -0.330 41.640 42.059 -0.148 0.000 0.908 496 L HN 0.377 nan 8.230 nan 0.000 0.437 497 R N 0.759 121.203 120.500 -0.093 0.000 2.075 497 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 497 R C 2.508 178.769 176.300 -0.065 0.000 1.140 497 R CA 2.327 58.382 56.100 -0.076 0.000 0.928 497 R CB -0.901 29.366 30.300 -0.054 0.000 0.834 497 R HN 0.422 nan 8.270 nan 0.000 0.429 498 S N 0.442 116.110 115.700 -0.053 0.000 2.353 498 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 498 S C 2.262 176.838 174.600 -0.039 0.000 1.035 498 S CA 1.612 59.790 58.200 -0.036 0.000 1.025 498 S CB -0.849 62.333 63.200 -0.030 0.000 0.902 498 S HN 0.375 nan 8.310 nan 0.000 0.440 499 I N 2.605 123.139 120.570 -0.060 0.000 2.194 499 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 499 I C 2.897 178.971 176.117 -0.072 0.000 1.093 499 I CA 1.351 62.611 61.300 -0.066 0.000 1.355 499 I CB -1.200 36.744 38.000 -0.094 0.000 1.046 499 I HN 0.498 nan 8.210 nan 0.000 0.413 500 G N 1.075 109.812 108.800 -0.106 0.000 2.459 500 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 500 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 500 G C 1.661 176.511 174.900 -0.082 0.000 1.183 500 G CA 0.572 45.587 45.100 -0.141 0.000 0.776 500 G HN 0.276 nan 8.290 nan 0.000 0.552 501 L N -0.353 120.847 121.223 -0.038 0.000 2.042 501 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 501 L C 2.971 179.884 176.870 0.073 0.000 1.076 501 L CA 1.472 56.325 54.840 0.021 0.000 0.749 501 L CB -0.395 41.679 42.059 0.025 0.000 0.893 501 L HN 0.131 nan 8.230 nan 0.000 0.432 502 K N -0.322 120.117 120.400 0.065 0.000 2.057 502 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 502 K C 2.231 178.946 176.600 0.193 0.000 1.049 502 K CA 1.466 57.838 56.287 0.141 0.000 0.931 502 K CB -0.951 31.603 32.500 0.089 0.000 0.714 502 K HN 0.338 nan 8.250 nan 0.000 0.440 503 C N 0.269 119.607 119.300 0.062 0.000 2.388 503 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 503 C C 2.273 177.359 174.990 0.160 0.000 1.210 503 C CA 0.825 59.878 59.018 0.059 0.000 1.743 503 C CB -1.027 26.705 27.740 -0.014 0.000 2.047 503 C HN 0.420 nan 8.230 nan 0.000 0.458 504 L N 1.056 122.351 121.223 0.119 0.000 2.079 504 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 504 L C 2.525 179.566 176.870 0.287 0.000 1.081 504 L CA 1.995 56.928 54.840 0.155 0.000 0.752 504 L CB -1.089 41.054 42.059 0.141 0.000 0.896 504 L HN 0.496 nan 8.230 nan 0.000 0.433 505 E N -1.472 118.931 120.200 0.338 0.000 2.031 505 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 505 E C 2.154 178.960 176.600 0.344 0.000 0.994 505 E CA 1.198 57.819 56.400 0.368 0.000 0.800 505 E CB -0.180 29.647 29.700 0.212 0.000 0.752 505 E HN 0.631 nan 8.360 nan 0.000 0.447 506 H N 0.411 119.602 119.070 0.201 0.000 2.387 506 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 506 H C 2.440 177.979 175.328 0.352 0.000 1.090 506 H CA 0.844 57.030 56.048 0.229 0.000 1.332 506 H CB -0.031 29.903 29.762 0.287 0.000 1.386 506 H HN 0.163 nan 8.280 nan 0.000 0.516 507 L N 0.024 121.506 121.223 0.433 0.000 2.042 507 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 507 L C 2.386 179.391 176.870 0.226 0.000 1.076 507 L CA 1.047 56.072 54.840 0.308 0.000 0.749 507 L CB -0.385 41.768 42.059 0.157 0.000 0.893 507 L HN 0.135 nan 8.230 nan 0.000 0.432 508 F N -0.746 119.335 119.950 0.219 0.000 2.051 508 F HA -0.300 4.227 4.527 -0.000 0.000 0.296 508 F C 2.363 178.244 175.800 0.135 0.000 1.122 508 F CA 1.792 59.884 58.000 0.155 0.000 1.201 508 F CB -0.932 38.145 39.000 0.128 0.000 0.978 508 F HN -0.038 nan 8.300 nan 0.000 0.472 509 F N 0.103 120.153 119.950 0.167 0.000 2.045 509 F HA -0.328 4.199 4.527 0.000 0.000 0.297 509 F C 2.253 177.990 175.800 -0.106 0.000 1.114 509 F CA 1.744 59.697 58.000 -0.079 0.000 1.207 509 F CB -1.140 37.664 39.000 -0.328 0.000 0.964 509 F HN -0.052 nan 8.300 nan 0.000 0.486 510 F N 0.212 120.197 119.950 0.060 0.000 2.216 510 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 510 F C 2.595 178.351 175.800 -0.075 0.000 1.085 510 F CA 1.596 59.548 58.000 -0.079 0.000 1.326 510 F CB -1.003 38.033 39.000 0.060 0.000 1.027 510 F HN 0.015 nan 8.300 nan 0.000 0.497 511 K N 0.467 120.963 120.400 0.161 0.000 2.217 511 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 511 K C 1.854 178.484 176.600 0.050 0.000 1.051 511 K CA 1.286 57.633 56.287 0.099 0.000 0.952 511 K CB -1.007 31.551 32.500 0.098 0.000 0.736 511 K HN 0.301 nan 8.250 nan 0.000 0.453 512 L N 0.685 121.917 121.223 0.015 0.000 2.095 512 L HA 0.127 4.467 4.340 -0.000 0.000 0.204 512 L C 2.230 179.034 176.870 -0.111 0.000 1.080 512 L CA 2.106 56.930 54.840 -0.026 0.000 0.759 512 L CB -0.302 41.749 42.059 -0.014 0.000 0.914 512 L HN 0.579 nan 8.230 nan 0.000 0.439 513 I N -2.347 118.076 120.570 -0.245 0.000 3.728 513 I HA 0.271 4.441 4.170 -0.000 0.000 0.307 513 I C 1.199 177.255 176.117 -0.102 0.000 1.276 513 I CA -0.037 61.126 61.300 -0.228 0.000 1.285 513 I CB -0.730 37.012 38.000 -0.431 0.000 1.038 513 I HN 0.116 nan 8.210 nan 0.000 0.445 514 G N 1.362 110.135 108.800 -0.045 0.000 2.484 514 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.235 514 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.235 514 G C 0.000 174.896 174.900 -0.007 0.000 1.282 514 G CA 0.443 45.544 45.100 0.002 0.000 0.857 514 G HN 0.611 nan 8.290 nan 0.000 0.571 515 D N -0.946 119.452 120.400 -0.002 0.000 2.860 515 D HA -0.198 4.442 4.640 -0.000 0.000 0.229 515 D C 0.923 177.218 176.300 -0.007 0.000 1.169 515 D CA 1.684 55.682 54.000 -0.004 0.000 0.737 515 D CB -1.034 39.764 40.800 -0.003 0.000 1.080 515 D HN 0.781 nan 8.370 nan 0.000 0.424 516 T N -4.708 109.838 114.554 -0.013 0.000 2.924 516 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 516 T C -1.844 172.849 174.700 -0.011 0.000 1.045 516 T CA -1.735 60.357 62.100 -0.014 0.000 1.015 516 T CB 2.549 71.404 68.868 -0.022 0.000 1.103 516 T HN -0.334 nan 8.240 nan 0.000 0.496 517 P HA -0.096 nan 4.420 nan 0.000 0.220 517 P C 2.013 179.311 177.300 -0.002 0.000 1.144 517 P CA 1.309 64.407 63.100 -0.003 0.000 0.800 517 P CB -0.664 31.036 31.700 -0.001 0.000 0.772 518 I N 0.712 121.275 120.570 -0.011 0.000 2.163 518 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 518 I C 2.457 178.567 176.117 -0.011 0.000 1.085 518 I CA 3.068 64.358 61.300 -0.016 0.000 1.347 518 I CB -2.182 35.791 38.000 -0.044 0.000 1.044 518 I HN 0.231 nan 8.210 nan 0.000 0.408 519 D N -0.116 120.275 120.400 -0.016 0.000 2.117 519 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 519 D C 2.310 178.624 176.300 0.024 0.000 0.987 519 D CA 2.949 56.953 54.000 0.008 0.000 0.829 519 D CB -1.428 39.378 40.800 0.010 0.000 0.961 519 D HN 0.859 nan 8.370 nan 0.000 0.460 520 T N -1.184 113.379 114.554 0.014 0.000 2.720 520 T HA 0.161 4.511 4.350 -0.000 0.000 0.268 520 T C 2.181 176.894 174.700 0.022 0.000 1.037 520 T CA 3.366 65.475 62.100 0.015 0.000 1.144 520 T CB -1.228 67.646 68.868 0.009 0.000 0.864 520 T HN 0.882 nan 8.240 nan 0.000 0.444 521 F N 1.719 121.682 119.950 0.022 0.000 2.014 521 F HA 0.319 4.846 4.527 -0.000 0.000 0.299 521 F C 2.387 178.212 175.800 0.042 0.000 1.224 521 F CA 2.143 60.160 58.000 0.028 0.000 1.200 521 F CB -1.385 37.633 39.000 0.029 0.000 0.948 521 F HN 0.692 nan 8.300 nan 0.000 0.520 522 L N 0.000 121.258 121.223 0.058 0.000 2.949 522 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 522 L CA 0.000 54.891 54.840 0.084 0.000 0.813 522 L CB 0.000 42.134 42.059 0.126 0.000 0.961 522 L HN 0.000 nan 8.230 nan 0.000 0.502