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 1l1d_1_B DATA FIRST_RESID 375 DATA SEQUENCE AATYKKPSDA ELKRTLTEEQ YQVTQNSATE YAFSHEYDHL FKPGIYVDVV DATA SEQUENCE SGEPLFSSAD KYDSGCGWPS FTRPIDAKSV TEHDDFSFNX RRTEVRSRAA DATA SEQUENCE DSHLGHVFPD GPRDKGGLRY CINGASLKFI PLEQXDAAGY GALKGEV 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 375 A HA 0.000 nan 4.320 nan 0.000 0.244 375 A C 0.000 177.550 177.584 -0.056 0.000 1.274 375 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 375 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 376 A N 0.871 123.663 122.820 -0.047 0.000 2.462 376 A HA 0.529 4.849 4.320 0.000 0.000 0.243 376 A C 1.215 178.724 177.584 -0.123 0.000 1.076 376 A CA 0.782 52.788 52.037 -0.051 0.000 0.773 376 A CB -0.276 18.718 19.000 -0.010 0.000 1.010 376 A HN 1.269 nan 8.150 nan 0.000 0.493 377 T N 1.160 115.585 114.554 -0.214 0.000 2.821 377 T HA 0.003 4.353 4.350 0.000 0.000 0.267 377 T C -0.107 174.179 174.700 -0.690 0.000 1.046 377 T CA 1.678 63.474 62.100 -0.508 0.000 1.139 377 T CB -0.363 68.063 68.868 -0.737 0.000 0.871 377 T HN 0.580 nan 8.240 nan 0.000 0.454 378 Y N 0.343 120.641 120.300 -0.004 0.000 2.468 378 Y HA 0.668 5.219 4.550 0.001 0.000 0.342 378 Y C 0.195 176.096 175.900 0.001 0.000 1.021 378 Y CA -1.219 56.883 58.100 0.003 0.000 1.079 378 Y CB 1.640 40.106 38.460 0.011 0.000 1.226 378 Y HN -0.240 nan 8.280 nan 0.000 0.460 379 K N 1.051 121.541 120.400 0.150 0.000 2.533 379 K HA 0.364 4.684 4.320 0.000 0.000 0.272 379 K C -1.524 175.123 176.600 0.078 0.000 0.985 379 K CA -1.345 54.994 56.287 0.085 0.000 0.876 379 K CB 2.981 35.507 32.500 0.044 0.000 1.452 379 K HN 0.487 nan 8.250 nan 0.000 0.439 380 K N 2.495 122.927 120.400 0.054 0.000 2.234 380 K HA 0.335 4.655 4.320 0.000 0.000 0.277 380 K C -2.414 174.211 176.600 0.041 0.000 1.038 380 K CA -1.553 54.760 56.287 0.044 0.000 0.888 380 K CB 0.795 33.313 32.500 0.029 0.000 1.091 380 K HN 0.199 nan 8.250 nan 0.000 0.467 381 P HA -0.031 nan 4.420 nan 0.000 0.271 381 P C -0.851 176.477 177.300 0.047 0.000 1.233 381 P CA -0.375 62.753 63.100 0.046 0.000 0.789 381 P CB 0.618 32.351 31.700 0.054 0.000 0.951 382 S N -0.259 115.467 115.700 0.044 0.000 2.563 382 S HA -0.044 4.426 4.470 0.000 0.000 0.284 382 S C 1.053 175.694 174.600 0.068 0.000 1.331 382 S CA -0.002 58.226 58.200 0.046 0.000 1.047 382 S CB 0.328 63.551 63.200 0.039 0.000 0.859 382 S HN 0.553 nan 8.310 nan 0.000 0.514 383 D N 2.666 123.112 120.400 0.076 0.000 2.149 383 D HA -0.145 4.495 4.640 0.000 0.000 0.198 383 D C 2.011 178.392 176.300 0.135 0.000 0.990 383 D CA 1.789 55.866 54.000 0.127 0.000 0.839 383 D CB -0.473 40.400 40.800 0.121 0.000 0.948 383 D HN 0.740 nan 8.370 nan 0.000 0.460 384 A N 0.208 123.075 122.820 0.080 0.000 1.933 384 A HA -0.203 4.117 4.320 0.000 0.000 0.218 384 A C 2.171 179.785 177.584 0.050 0.000 1.175 384 A CA 1.788 53.856 52.037 0.052 0.000 0.628 384 A CB -0.744 18.276 19.000 0.033 0.000 0.814 384 A HN 0.451 nan 8.150 nan 0.000 0.444 385 E N -0.143 120.092 120.200 0.058 0.000 2.107 385 E HA -0.101 4.249 4.350 0.000 0.000 0.191 385 E C 1.878 178.524 176.600 0.076 0.000 0.982 385 E CA 0.753 57.186 56.400 0.054 0.000 0.809 385 E CB -0.186 29.544 29.700 0.049 0.000 0.756 385 E HN 0.627 nan 8.360 nan 0.000 0.459 386 L N 0.631 121.925 121.223 0.118 0.000 2.131 386 L HA -0.157 4.183 4.340 0.000 0.000 0.210 386 L C 2.458 179.444 176.870 0.195 0.000 1.092 386 L CA 1.161 56.107 54.840 0.177 0.000 0.759 386 L CB -0.287 41.910 42.059 0.231 0.000 0.903 386 L HN 0.068 nan 8.230 nan 0.000 0.435 387 K N 0.006 120.472 120.400 0.111 0.000 2.280 387 K HA -0.119 4.201 4.320 0.000 0.000 0.202 387 K C 1.915 178.485 176.600 -0.051 0.000 1.047 387 K CA 1.005 57.234 56.287 -0.096 0.000 0.942 387 K CB 0.015 32.416 32.500 -0.166 0.000 0.739 387 K HN 0.332 nan 8.250 nan 0.000 0.457 388 R N -0.453 120.050 120.500 0.006 0.000 2.334 388 R HA 0.029 4.369 4.340 0.000 0.000 0.212 388 R C 1.714 178.030 176.300 0.027 0.000 0.897 388 R CA 0.969 57.072 56.100 0.006 0.000 1.056 388 R CB 0.540 30.845 30.300 0.008 0.000 1.046 388 R HN 0.235 nan 8.270 nan 0.000 0.513 389 T N -2.409 112.175 114.554 0.051 0.000 2.999 389 T HA 0.277 4.627 4.350 0.000 0.000 0.247 389 T C 0.799 175.543 174.700 0.073 0.000 1.012 389 T CA -0.167 61.968 62.100 0.058 0.000 1.048 389 T CB 0.225 69.131 68.868 0.064 0.000 1.020 389 T HN -0.099 nan 8.240 nan 0.000 0.478 390 L N 3.363 124.648 121.223 0.104 0.000 2.375 390 L HA 0.474 4.814 4.340 0.000 0.000 0.271 390 L C 1.004 177.936 176.870 0.104 0.000 1.107 390 L CA -1.005 53.909 54.840 0.124 0.000 0.806 390 L CB 1.297 43.473 42.059 0.196 0.000 1.146 390 L HN 0.332 nan 8.230 nan 0.000 0.447 391 T N -2.312 112.297 114.554 0.092 0.000 2.766 391 T HA 0.021 4.371 4.350 0.000 0.000 0.295 391 T C 0.929 175.683 174.700 0.091 0.000 1.024 391 T CA -0.432 61.708 62.100 0.068 0.000 1.018 391 T CB 1.204 70.105 68.868 0.054 0.000 1.002 391 T HN 0.701 nan 8.240 nan 0.000 0.532 392 E N 0.459 120.692 120.200 0.055 0.000 2.097 392 E HA -0.239 4.111 4.350 0.000 0.000 0.196 392 E C 1.942 178.604 176.600 0.104 0.000 1.000 392 E CA 2.035 58.471 56.400 0.061 0.000 0.804 392 E CB -0.403 29.311 29.700 0.023 0.000 0.740 392 E HN 0.862 nan 8.360 nan 0.000 0.454 393 E N 0.102 120.344 120.200 0.071 0.000 2.047 393 E HA -0.196 4.155 4.350 0.000 0.000 0.191 393 E C 2.166 178.820 176.600 0.089 0.000 0.987 393 E CA 1.732 58.168 56.400 0.060 0.000 0.799 393 E CB -0.170 29.548 29.700 0.030 0.000 0.752 393 E HN 0.457 nan 8.360 nan 0.000 0.449 394 Q N -1.055 118.807 119.800 0.103 0.000 2.084 394 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 394 Q C 1.960 178.027 176.000 0.111 0.000 0.978 394 Q CA 1.662 57.527 55.803 0.103 0.000 0.844 394 Q CB -0.337 28.465 28.738 0.105 0.000 0.898 394 Q HN 0.424 nan 8.270 nan 0.000 0.426 395 Y N 1.464 121.784 120.300 0.035 0.000 2.114 395 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 395 Y C 2.391 178.309 175.900 0.031 0.000 1.143 395 Y CA 1.534 59.653 58.100 0.032 0.000 1.135 395 Y CB 0.098 38.573 38.460 0.025 0.000 0.980 395 Y HN 0.045 nan 8.280 nan 0.000 0.499 396 Q N -0.363 119.579 119.800 0.237 0.000 2.135 396 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 396 Q C 2.462 178.483 176.000 0.034 0.000 0.981 396 Q CA 1.648 57.533 55.803 0.136 0.000 0.856 396 Q CB -0.824 27.989 28.738 0.125 0.000 0.902 396 Q HN 0.467 nan 8.270 nan 0.000 0.425 397 V N 1.016 120.959 119.914 0.047 0.000 2.255 397 V HA -0.211 3.910 4.120 0.000 0.000 0.243 397 V C 2.618 178.759 176.094 0.079 0.000 1.038 397 V CA 2.261 64.605 62.300 0.073 0.000 1.008 397 V CB -1.073 30.800 31.823 0.083 0.000 0.645 397 V HN 0.551 nan 8.190 nan 0.000 0.449 398 T N -2.525 112.036 114.554 0.012 0.000 2.904 398 T HA -0.160 4.190 4.350 0.000 0.000 0.267 398 T C 1.746 176.394 174.700 -0.087 0.000 1.059 398 T CA 0.995 63.090 62.100 -0.009 0.000 1.137 398 T CB -0.131 68.716 68.868 -0.035 0.000 0.879 398 T HN 0.370 nan 8.240 nan 0.000 0.467 399 Q N 1.012 120.661 119.800 -0.252 0.000 2.259 399 Q HA 0.235 4.575 4.340 0.000 0.000 0.201 399 Q C 1.188 177.066 176.000 -0.204 0.000 0.938 399 Q CA 0.734 56.331 55.803 -0.342 0.000 0.872 399 Q CB -0.075 28.151 28.738 -0.852 0.000 0.971 399 Q HN 0.523 nan 8.270 nan 0.000 0.494 400 N N 0.221 118.831 118.700 -0.150 0.000 2.214 400 N HA 0.079 4.820 4.740 0.000 0.000 0.214 400 N C -0.535 174.908 175.510 -0.112 0.000 1.132 400 N CA -0.000 53.003 53.050 -0.078 0.000 0.856 400 N CB 0.899 39.386 38.487 0.000 0.000 1.020 400 N HN -0.086 nan 8.380 nan 0.000 0.509 401 S N -0.405 115.190 115.700 -0.175 0.000 3.587 401 S HA -0.210 4.261 4.470 0.000 0.000 0.337 401 S C 0.584 175.012 174.600 -0.287 0.000 1.119 401 S CA 0.559 58.470 58.200 -0.482 0.000 0.976 401 S CB -1.635 61.183 63.200 -0.636 0.000 0.922 401 S HN 0.641 nan 8.310 nan 0.000 0.503 402 A N 0.564 123.343 122.820 -0.069 0.000 2.296 402 A HA 0.664 4.984 4.320 0.000 0.000 0.264 402 A C 0.640 178.247 177.584 0.039 0.000 1.097 402 A CA 0.056 52.088 52.037 -0.009 0.000 0.811 402 A CB 0.425 19.436 19.000 0.018 0.000 1.072 402 A HN 0.394 nan 8.150 nan 0.000 0.495 403 T N 1.264 115.836 114.554 0.031 0.000 2.824 403 T HA 0.446 4.796 4.350 0.000 0.000 0.282 403 T C -0.209 174.554 174.700 0.105 0.000 0.993 403 T CA -0.501 61.628 62.100 0.049 0.000 0.967 403 T CB 1.163 70.017 68.868 -0.023 0.000 0.960 403 T HN 0.764 nan 8.240 nan 0.000 0.441 404 E N 2.591 122.906 120.200 0.191 0.000 2.374 404 E HA 0.177 4.527 4.350 0.000 0.000 0.260 404 E C -0.764 176.053 176.600 0.361 0.000 1.101 404 E CA -0.666 55.837 56.400 0.172 0.000 0.907 404 E CB 0.644 30.473 29.700 0.215 0.000 1.014 404 E HN 0.642 nan 8.360 nan 0.000 0.427 405 Y N 0.319 120.738 120.300 0.199 0.000 2.712 405 Y HA 0.069 4.619 4.550 0.001 0.000 0.333 405 Y C 1.042 176.921 175.900 -0.034 0.000 1.225 405 Y CA -0.555 57.617 58.100 0.121 0.000 1.499 405 Y CB 0.545 39.043 38.460 0.064 0.000 1.288 405 Y HN 0.587 nan 8.280 nan 0.000 0.575 406 A N 3.342 126.126 122.820 -0.061 0.000 2.540 406 A HA 0.187 4.507 4.320 0.000 0.000 0.239 406 A C 0.080 177.413 177.584 -0.418 0.000 1.061 406 A CA -0.231 51.268 52.037 -0.898 0.000 0.758 406 A CB -0.711 17.707 19.000 -0.970 0.000 0.991 406 A HN 0.942 nan 8.150 nan 0.000 0.502 407 F N 0.635 120.266 119.950 -0.531 0.000 3.006 407 F HA -0.303 4.224 4.527 0.000 0.000 0.289 407 F C 1.841 177.586 175.800 -0.093 0.000 0.772 407 F CA 1.074 58.925 58.000 -0.249 0.000 1.162 407 F CB -2.149 36.733 39.000 -0.196 0.000 1.382 407 F HN 0.697 nan 8.300 nan 0.000 0.406 408 S N -2.218 113.514 115.700 0.054 0.000 2.524 408 S HA 0.043 4.513 4.470 0.000 0.000 0.216 408 S C 0.591 175.239 174.600 0.079 0.000 0.987 408 S CA 0.176 58.442 58.200 0.110 0.000 0.909 408 S CB 0.047 63.350 63.200 0.172 0.000 0.781 408 S HN 0.519 nan 8.310 nan 0.000 0.521 409 H N 1.546 120.606 119.070 -0.017 0.000 2.463 409 H HA 0.390 4.946 4.556 0.000 0.000 0.332 409 H C 0.612 175.869 175.328 -0.119 0.000 1.127 409 H CA -0.037 55.964 56.048 -0.077 0.000 1.238 409 H CB 1.508 31.212 29.762 -0.097 0.000 1.478 409 H HN 0.274 nan 8.280 nan 0.000 0.499 410 E N 3.007 123.045 120.200 -0.270 0.000 2.130 410 E HA -0.216 4.135 4.350 0.000 0.000 0.196 410 E C 1.198 177.670 176.600 -0.214 0.000 0.998 410 E CA 1.245 57.489 56.400 -0.260 0.000 0.806 410 E CB 0.016 29.573 29.700 -0.239 0.000 0.738 410 E HN 0.699 nan 8.360 nan 0.000 0.459 411 Y N 0.223 120.595 120.300 0.120 0.000 2.497 411 Y HA -0.175 4.375 4.550 0.000 0.000 0.292 411 Y C 2.084 177.788 175.900 -0.326 0.000 1.137 411 Y CA 0.030 58.056 58.100 -0.124 0.000 1.285 411 Y CB 0.019 38.468 38.460 -0.018 0.000 0.991 411 Y HN 0.109 nan 8.280 nan 0.000 0.556 412 D N 0.164 120.511 120.400 -0.088 0.000 2.178 412 D HA -0.192 4.448 4.640 0.000 0.000 0.201 412 D C 1.514 177.743 176.300 -0.118 0.000 0.980 412 D CA 1.353 55.284 54.000 -0.116 0.000 0.842 412 D CB -0.110 40.691 40.800 0.002 0.000 0.948 412 D HN 0.518 nan 8.370 nan 0.000 0.472 413 H N -1.438 117.601 119.070 -0.052 0.000 2.581 413 H HA 0.219 4.776 4.556 0.000 0.000 0.275 413 H C -0.068 175.211 175.328 -0.082 0.000 1.126 413 H CA -0.684 55.383 56.048 0.033 0.000 1.097 413 H CB -0.506 29.324 29.762 0.114 0.000 1.626 413 H HN 0.096 nan 8.280 nan 0.000 0.565 414 L N 0.747 121.659 121.223 -0.517 0.000 2.276 414 L HA 0.333 4.673 4.340 0.000 0.000 0.286 414 L C -1.263 175.122 176.870 -0.808 0.000 1.061 414 L CA -0.330 54.234 54.840 -0.460 0.000 0.807 414 L CB 0.295 42.090 42.059 -0.439 0.000 1.177 414 L HN 0.096 nan 8.230 nan 0.000 0.429 415 F N 4.477 124.381 119.950 -0.076 0.000 2.576 415 F HA 0.406 4.933 4.527 0.000 0.000 0.365 415 F C -0.028 175.778 175.800 0.009 0.000 1.506 415 F CA -0.709 57.275 58.000 -0.027 0.000 1.113 415 F CB 0.164 39.161 39.000 -0.005 0.000 1.293 415 F HN 0.297 nan 8.300 nan 0.000 0.540 416 K N 1.870 122.301 120.400 0.052 0.000 2.123 416 K HA 0.494 4.814 4.320 0.000 0.000 0.248 416 K C -2.598 174.161 176.600 0.265 0.000 0.969 416 K CA -2.071 54.301 56.287 0.142 0.000 0.882 416 K CB 0.968 33.542 32.500 0.122 0.000 1.080 416 K HN -0.060 nan 8.250 nan 0.000 0.441 417 P HA 0.205 nan 4.420 nan 0.000 0.271 417 P C -0.056 177.368 177.300 0.206 0.000 1.220 417 P CA 0.167 63.392 63.100 0.210 0.000 0.768 417 P CB 0.789 32.566 31.700 0.128 0.000 0.848 418 G N 2.303 111.187 108.800 0.140 0.000 2.333 418 G HA2 0.430 4.390 3.960 0.000 0.000 0.288 418 G HA3 0.430 4.390 3.960 0.000 0.000 0.288 418 G C -1.504 173.329 174.900 -0.112 0.000 1.286 418 G CA -0.574 44.427 45.100 -0.164 0.000 0.865 418 G HN 0.670 nan 8.290 nan 0.000 0.506 419 I N -3.006 117.326 120.570 -0.396 0.000 2.934 419 I HA 0.828 4.998 4.170 0.000 0.000 0.306 419 I C -1.643 174.241 176.117 -0.390 0.000 1.110 419 I CA -1.493 59.674 61.300 -0.221 0.000 1.019 419 I CB 2.418 40.260 38.000 -0.263 0.000 1.227 419 I HN 0.437 nan 8.210 nan 0.000 0.434 420 Y N 3.753 123.989 120.300 -0.107 0.000 2.335 420 Y HA 0.642 5.192 4.550 0.001 0.000 0.338 420 Y C 0.273 176.064 175.900 -0.181 0.000 0.977 420 Y CA -0.806 57.245 58.100 -0.081 0.000 1.114 420 Y CB 1.856 40.322 38.460 0.009 0.000 1.182 420 Y HN 0.539 nan 8.280 nan 0.000 0.463 421 V N -0.861 118.999 119.914 -0.091 0.000 2.994 421 V HA 0.522 4.642 4.120 0.000 0.000 0.318 421 V C -0.201 175.864 176.094 -0.048 0.000 1.085 421 V CA -1.118 61.083 62.300 -0.164 0.000 0.998 421 V CB 2.027 33.686 31.823 -0.273 0.000 1.063 421 V HN 0.659 nan 8.190 nan 0.000 0.447 422 D N 1.289 121.634 120.400 -0.091 0.000 2.412 422 D HA -0.002 4.638 4.640 0.000 0.000 0.257 422 D C 0.954 177.265 176.300 0.018 0.000 1.217 422 D CA 0.703 54.680 54.000 -0.038 0.000 0.897 422 D CB 1.688 42.439 40.800 -0.081 0.000 1.132 422 D HN 0.599 nan 8.370 nan 0.000 0.493 423 V N 4.599 124.545 119.914 0.055 0.000 2.720 423 V HA -0.206 3.915 4.120 0.000 0.000 0.256 423 V C 1.864 177.999 176.094 0.069 0.000 1.082 423 V CA 1.503 63.852 62.300 0.080 0.000 1.101 423 V CB 0.163 32.045 31.823 0.098 0.000 0.693 423 V HN 0.552 nan 8.190 nan 0.000 0.479 424 V N 0.225 120.169 119.914 0.049 0.000 2.500 424 V HA -0.042 4.078 4.120 0.000 0.000 0.243 424 V C 2.396 178.527 176.094 0.062 0.000 1.039 424 V CA 1.872 64.201 62.300 0.049 0.000 1.053 424 V CB 0.228 32.067 31.823 0.026 0.000 0.695 424 V HN 0.763 nan 8.190 nan 0.000 0.463 425 S N -1.198 114.537 115.700 0.057 0.000 2.524 425 S HA 0.369 4.839 4.470 0.000 0.000 0.222 425 S C 1.615 176.307 174.600 0.154 0.000 1.040 425 S CA 0.861 59.121 58.200 0.101 0.000 0.915 425 S CB 1.151 64.406 63.200 0.091 0.000 0.831 425 S HN 1.130 nan 8.310 nan 0.000 0.492 426 G N 1.478 110.321 108.800 0.072 0.000 2.157 426 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 426 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 426 G C -0.204 174.603 174.900 -0.156 0.000 0.982 426 G CA 0.213 45.386 45.100 0.122 0.000 0.650 426 G HN 0.787 nan 8.290 nan 0.000 0.527 427 E N 1.480 121.379 120.200 -0.501 0.000 2.344 427 E HA 0.392 4.742 4.350 0.000 0.000 0.270 427 E C -2.185 174.080 176.600 -0.558 0.000 1.021 427 E CA -1.772 54.012 56.400 -1.026 0.000 0.887 427 E CB 0.736 30.021 29.700 -0.693 0.000 0.997 427 E HN 0.171 nan 8.360 nan 0.000 0.429 428 P HA -0.025 nan 4.420 nan 0.000 0.268 428 P C -0.347 176.712 177.300 -0.403 0.000 1.204 428 P CA 0.418 63.279 63.100 -0.399 0.000 0.768 428 P CB 0.680 32.206 31.700 -0.289 0.000 0.842 429 L N 1.409 122.373 121.223 -0.432 0.000 2.678 429 L HA 0.348 4.688 4.340 0.000 0.000 0.211 429 L C 0.112 176.289 176.870 -1.155 0.000 1.043 429 L CA 0.366 54.762 54.840 -0.741 0.000 0.881 429 L CB 0.103 41.797 42.059 -0.610 0.000 1.361 429 L HN 0.253 nan 8.230 nan 0.000 0.484 430 F N -0.951 118.760 119.950 -0.399 0.000 2.599 430 F HA 0.490 5.018 4.527 0.001 0.000 0.311 430 F C 0.090 175.782 175.800 -0.181 0.000 1.076 430 F CA -0.783 56.903 58.000 -0.525 0.000 0.937 430 F CB 1.972 40.100 39.000 -1.454 0.000 1.282 430 F HN -0.343 nan 8.300 nan 0.000 0.460 431 S N -0.098 115.687 115.700 0.142 0.000 2.549 431 S HA 0.352 4.822 4.470 0.000 0.000 0.297 431 S C 0.906 175.767 174.600 0.435 0.000 1.115 431 S CA -0.071 58.270 58.200 0.234 0.000 1.059 431 S CB 1.294 64.571 63.200 0.128 0.000 1.046 431 S HN 0.766 nan 8.310 nan 0.000 0.506 432 S N 3.769 119.733 115.700 0.440 0.000 2.419 432 S HA -0.095 4.375 4.470 0.000 0.000 0.235 432 S C 1.931 176.728 174.600 0.329 0.000 1.019 432 S CA 0.988 59.463 58.200 0.458 0.000 0.982 432 S CB -0.828 62.601 63.200 0.382 0.000 0.789 432 S HN 0.974 nan 8.310 nan 0.000 0.490 433 A N 1.784 124.757 122.820 0.255 0.000 2.070 433 A HA -0.051 4.270 4.320 0.000 0.000 0.220 433 A C 1.595 179.306 177.584 0.212 0.000 1.159 433 A CA 1.405 53.559 52.037 0.195 0.000 0.656 433 A CB -0.332 18.751 19.000 0.138 0.000 0.800 433 A HN 0.547 nan 8.150 nan 0.000 0.453 434 D N -1.082 119.490 120.400 0.287 0.000 2.395 434 D HA 0.114 4.754 4.640 0.000 0.000 0.213 434 D C 0.275 176.810 176.300 0.392 0.000 1.110 434 D CA 0.100 54.287 54.000 0.312 0.000 0.835 434 D CB 0.296 41.282 40.800 0.310 0.000 0.965 434 D HN 0.395 nan 8.370 nan 0.000 0.505 435 K N 1.043 121.634 120.400 0.318 0.000 2.143 435 K HA 0.311 4.631 4.320 0.000 0.000 0.272 435 K C -0.903 175.869 176.600 0.287 0.000 1.001 435 K CA -0.458 55.843 56.287 0.025 0.000 0.915 435 K CB 0.835 33.214 32.500 -0.201 0.000 1.047 435 K HN -0.047 nan 8.250 nan 0.000 0.458 436 Y N -0.721 119.611 120.300 0.053 0.000 2.670 436 Y HA 0.344 4.894 4.550 0.000 0.000 0.334 436 Y C -1.301 174.693 175.900 0.157 0.000 1.185 436 Y CA -1.375 56.793 58.100 0.114 0.000 1.053 436 Y CB 1.196 39.672 38.460 0.027 0.000 1.298 436 Y HN 0.374 nan 8.280 nan 0.000 0.459 437 D N 1.416 121.786 120.400 -0.050 0.000 2.456 437 D HA 0.174 4.814 4.640 0.000 0.000 0.219 437 D C 0.619 176.835 176.300 -0.140 0.000 1.126 437 D CA 0.268 54.218 54.000 -0.082 0.000 0.890 437 D CB 1.221 41.981 40.800 -0.067 0.000 1.025 437 D HN 0.698 nan 8.370 nan 0.000 0.511 438 S N 1.903 117.383 115.700 -0.367 0.000 2.501 438 S HA 0.144 4.614 4.470 0.000 0.000 0.220 438 S C 1.703 176.283 174.600 -0.033 0.000 0.997 438 S CA 0.481 58.585 58.200 -0.161 0.000 0.919 438 S CB 0.063 63.102 63.200 -0.268 0.000 0.778 438 S HN 0.638 nan 8.310 nan 0.000 0.523 439 G N 0.835 109.626 108.800 -0.015 0.000 2.155 439 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 439 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 439 G C 1.037 175.986 174.900 0.082 0.000 0.983 439 G CA 0.554 45.713 45.100 0.098 0.000 0.676 439 G HN 1.327 nan 8.290 nan 0.000 0.528 440 C N -1.678 117.583 119.300 -0.066 0.000 2.446 440 C HA 0.539 4.999 4.460 0.000 0.000 0.279 440 C C 2.448 177.163 174.990 -0.457 0.000 1.366 440 C CA 1.325 60.282 59.018 -0.103 0.000 1.763 440 C CB -0.664 27.069 27.740 -0.013 0.000 1.929 440 C HN 2.327 nan 8.230 nan 0.000 0.509 441 G N -2.536 105.678 108.800 -0.975 0.000 2.229 441 G HA2 -0.078 3.882 3.960 0.000 0.000 0.189 441 G HA3 -0.078 3.882 3.960 0.000 0.000 0.189 441 G C -0.249 173.653 174.900 -1.663 0.000 1.000 441 G CA 0.064 43.800 45.100 -2.273 0.000 0.663 441 G HN 0.567 nan 8.290 nan 0.000 0.493 442 W N -0.424 120.628 121.300 -0.414 0.000 3.107 442 W HA 0.465 5.125 4.660 -0.000 0.000 0.331 442 W C -2.546 173.811 176.519 -0.270 0.000 1.204 442 W CA -2.318 54.871 57.345 -0.259 0.000 1.184 442 W CB 0.853 30.208 29.460 -0.175 0.000 1.421 442 W HN -0.118 nan 8.180 nan 0.000 0.544 443 P HA -0.091 nan 4.420 nan 0.000 0.259 443 P C -0.183 176.878 177.300 -0.398 0.000 1.163 443 P CA 1.211 64.110 63.100 -0.335 0.000 0.760 443 P CB 0.390 31.929 31.700 -0.268 0.000 0.762 444 S N 3.049 118.347 115.700 -0.670 0.000 2.500 444 S HA 0.791 5.261 4.470 0.000 0.000 0.301 444 S C -0.915 173.239 174.600 -0.743 0.000 1.092 444 S CA -0.679 57.200 58.200 -0.534 0.000 1.030 444 S CB 0.827 63.718 63.200 -0.516 0.000 1.031 444 S HN 0.117 nan 8.310 nan 0.000 0.483 445 F N 0.311 120.234 119.950 -0.045 0.000 2.603 445 F HA 0.550 5.077 4.527 0.000 0.000 0.317 445 F C 1.692 177.729 175.800 0.395 0.000 1.066 445 F CA -0.951 57.123 58.000 0.124 0.000 0.941 445 F CB 1.942 40.864 39.000 -0.130 0.000 1.291 445 F HN 0.724 nan 8.300 nan 0.000 0.472 446 T N -1.953 112.918 114.554 0.529 0.000 3.067 446 T HA 0.247 4.597 4.350 0.000 0.000 0.257 446 T C 0.286 175.227 174.700 0.400 0.000 1.105 446 T CA 0.255 62.595 62.100 0.399 0.000 1.104 446 T CB -0.127 68.846 68.868 0.174 0.000 0.925 446 T HN 0.709 nan 8.240 nan 0.000 0.498 447 R N -0.376 120.270 120.500 0.243 0.000 2.709 447 R HA 0.529 4.870 4.340 0.000 0.000 0.270 447 R C -3.548 172.638 176.300 -0.191 0.000 1.038 447 R CA -1.920 54.156 56.100 -0.040 0.000 0.872 447 R CB 0.139 30.470 30.300 0.052 0.000 1.259 447 R HN -0.092 nan 8.270 nan 0.000 0.473 448 P HA 0.162 nan 4.420 nan 0.000 0.279 448 P C 0.479 177.538 177.300 -0.402 0.000 1.252 448 P CA -0.628 62.059 63.100 -0.689 0.000 0.811 448 P CB 1.186 32.445 31.700 -0.736 0.000 1.035 449 I N -0.155 120.143 120.570 -0.453 0.000 2.264 449 I HA -0.188 3.983 4.170 0.000 0.000 0.248 449 I C 0.332 176.333 176.117 -0.194 0.000 1.111 449 I CA 1.726 62.876 61.300 -0.250 0.000 1.382 449 I CB 0.021 37.867 38.000 -0.256 0.000 1.060 449 I HN 0.390 nan 8.210 nan 0.000 0.418 450 D N -1.324 118.932 120.400 -0.240 0.000 2.896 450 D HA 0.414 5.054 4.640 0.000 0.000 0.241 450 D C 0.649 176.847 176.300 -0.170 0.000 1.188 450 D CA 0.052 53.955 54.000 -0.162 0.000 0.879 450 D CB 1.898 42.616 40.800 -0.137 0.000 1.553 450 D HN 0.100 nan 8.370 nan 0.000 0.515 451 A N 3.750 126.503 122.820 -0.112 0.000 2.084 451 A HA -0.163 4.157 4.320 0.000 0.000 0.221 451 A C 1.556 179.085 177.584 -0.092 0.000 1.161 451 A CA 1.286 53.269 52.037 -0.089 0.000 0.653 451 A CB -0.195 18.776 19.000 -0.048 0.000 0.802 451 A HN 0.448 nan 8.150 nan 0.000 0.457 452 K N -0.256 120.087 120.400 -0.094 0.000 2.358 452 K HA 0.215 4.535 4.320 0.000 0.000 0.197 452 K C 1.472 178.006 176.600 -0.109 0.000 1.025 452 K CA 0.538 56.776 56.287 -0.082 0.000 1.104 452 K CB 0.155 32.624 32.500 -0.052 0.000 0.855 452 K HN 0.400 nan 8.250 nan 0.000 0.531 453 S N 0.870 116.469 115.700 -0.168 0.000 2.447 453 S HA -0.045 4.425 4.470 0.000 0.000 0.233 453 S C 1.174 175.646 174.600 -0.214 0.000 1.006 453 S CA 0.510 58.580 58.200 -0.218 0.000 0.957 453 S CB -0.125 62.874 63.200 -0.336 0.000 0.773 453 S HN 0.247 nan 8.310 nan 0.000 0.507 454 V N -1.040 118.759 119.914 -0.191 0.000 3.141 454 V HA 0.902 5.023 4.120 0.000 0.000 0.312 454 V C -0.524 175.509 176.094 -0.102 0.000 1.157 454 V CA -0.842 61.373 62.300 -0.143 0.000 1.041 454 V CB 1.784 33.517 31.823 -0.149 0.000 1.071 454 V HN 0.162 nan 8.190 nan 0.000 0.441 455 T N -1.138 113.352 114.554 -0.108 0.000 2.907 455 T HA 0.721 5.071 4.350 0.000 0.000 0.292 455 T C -0.768 173.705 174.700 -0.377 0.000 1.043 455 T CA -0.593 61.388 62.100 -0.197 0.000 1.003 455 T CB 2.085 70.862 68.868 -0.152 0.000 1.084 455 T HN 0.901 nan 8.240 nan 0.000 0.483 456 E N 1.146 121.072 120.200 -0.457 0.000 2.191 456 E HA 0.446 4.796 4.350 0.000 0.000 0.274 456 E C -0.785 175.407 176.600 -0.680 0.000 0.948 456 E CA -1.020 55.111 56.400 -0.448 0.000 0.802 456 E CB 0.923 30.497 29.700 -0.210 0.000 1.137 456 E HN 0.611 nan 8.360 nan 0.000 0.397 457 H N 1.404 120.452 119.070 -0.038 0.000 2.877 457 H HA 0.159 4.715 4.556 0.000 0.000 0.347 457 H C -1.120 174.203 175.328 -0.009 0.000 1.042 457 H CA -0.739 55.304 56.048 -0.008 0.000 1.276 457 H CB 1.325 31.088 29.762 0.001 0.000 1.681 457 H HN 0.460 nan 8.280 nan 0.000 0.521 458 D N 2.312 122.796 120.400 0.140 0.000 2.382 458 D HA 0.004 4.644 4.640 0.000 0.000 0.259 458 D C -0.056 176.328 176.300 0.140 0.000 1.224 458 D CA 0.673 54.717 54.000 0.073 0.000 0.894 458 D CB 1.171 42.080 40.800 0.181 0.000 1.127 458 D HN 0.429 nan 8.370 nan 0.000 0.487 459 D N 1.748 122.133 120.400 -0.025 0.000 2.256 459 D HA 0.166 4.806 4.640 0.000 0.000 0.240 459 D C -0.473 175.773 176.300 -0.091 0.000 1.062 459 D CA -0.644 53.413 54.000 0.094 0.000 0.832 459 D CB 0.581 41.488 40.800 0.179 0.000 1.135 459 D HN 0.116 nan 8.370 nan 0.000 0.484 460 F N 1.110 121.098 119.950 0.064 0.000 2.735 460 F HA 0.157 4.684 4.527 0.000 0.000 0.304 460 F C 1.147 176.983 175.800 0.060 0.000 1.119 460 F CA -0.631 57.400 58.000 0.051 0.000 1.280 460 F CB -0.183 38.834 39.000 0.028 0.000 0.994 460 F HN 0.157 nan 8.300 nan 0.000 0.520 461 S N -0.798 115.040 115.700 0.231 0.000 2.573 461 S HA 0.145 4.615 4.470 0.000 0.000 0.277 461 S C 0.198 174.976 174.600 0.297 0.000 1.346 461 S CA -0.466 57.875 58.200 0.234 0.000 1.034 461 S CB -0.084 63.306 63.200 0.316 0.000 0.879 461 S HN 0.244 nan 8.310 nan 0.000 0.528 462 F N 1.376 121.354 119.950 0.046 0.000 2.829 462 F HA -0.252 4.275 4.527 -0.000 0.000 0.237 462 F C 0.866 176.690 175.800 0.040 0.000 1.017 462 F CA 1.162 59.184 58.000 0.036 0.000 0.882 462 F CB -2.321 36.693 39.000 0.024 0.000 0.795 462 F HN 0.870 nan 8.300 nan 0.000 0.848 466 R N 0.482 120.787 120.500 -0.324 0.000 2.987 466 R HA 0.589 4.929 4.340 0.000 0.000 0.248 466 R C -1.014 175.151 176.300 -0.225 0.000 1.264 466 R CA -0.740 55.216 56.100 -0.241 0.000 1.026 466 R CB 1.728 31.897 30.300 -0.219 0.000 1.286 466 R HN 0.369 nan 8.270 nan 0.000 0.483 467 T N 0.740 115.150 114.554 -0.241 0.000 2.791 467 T HA 0.241 4.592 4.350 0.000 0.000 0.288 467 T C -0.867 173.722 174.700 -0.184 0.000 0.999 467 T CA -0.667 61.321 62.100 -0.187 0.000 0.952 467 T CB 1.082 69.811 68.868 -0.231 0.000 0.938 467 T HN 0.394 nan 8.240 nan 0.000 0.444 468 E N 2.727 122.843 120.200 -0.140 0.000 2.366 468 E HA 0.388 4.738 4.350 0.000 0.000 0.266 468 E C -0.993 175.482 176.600 -0.208 0.000 1.051 468 E CA -0.454 55.742 56.400 -0.340 0.000 0.884 468 E CB 0.743 30.381 29.700 -0.102 0.000 1.006 468 E HN 0.288 nan 8.360 nan 0.000 0.417 469 V N 4.919 124.685 119.914 -0.246 0.000 2.487 469 V HA 0.470 4.590 4.120 0.000 0.000 0.298 469 V C -0.185 175.861 176.094 -0.079 0.000 1.028 469 V CA -0.650 61.586 62.300 -0.106 0.000 0.860 469 V CB 1.568 33.395 31.823 0.008 0.000 0.991 469 V HN 0.691 nan 8.190 nan 0.000 0.427 470 R N 1.958 122.460 120.500 0.003 0.000 2.854 470 R HA 0.676 5.016 4.340 0.000 0.000 0.271 470 R C -0.259 176.036 176.300 -0.008 0.000 0.994 470 R CA -0.677 55.441 56.100 0.029 0.000 0.945 470 R CB 2.201 32.593 30.300 0.154 0.000 1.194 470 R HN 0.794 nan 8.270 nan 0.000 0.476 471 S N 0.364 116.050 115.700 -0.025 0.000 2.580 471 S HA 0.129 4.599 4.470 0.000 0.000 0.274 471 S C 0.936 175.516 174.600 -0.034 0.000 1.329 471 S CA -0.660 57.502 58.200 -0.062 0.000 1.036 471 S CB 1.896 65.053 63.200 -0.071 0.000 0.919 471 S HN 0.738 nan 8.310 nan 0.000 0.515 472 R N 2.386 122.851 120.500 -0.058 0.000 2.061 472 R HA 0.026 4.366 4.340 0.000 0.000 0.230 472 R C 2.292 178.590 176.300 -0.003 0.000 1.140 472 R CA 2.071 58.154 56.100 -0.028 0.000 0.940 472 R CB -1.349 28.923 30.300 -0.047 0.000 0.839 472 R HN 0.836 nan 8.270 nan 0.000 0.429 473 A N -0.107 122.712 122.820 -0.001 0.000 1.854 473 A HA 0.111 4.432 4.320 0.000 0.000 0.214 473 A C 2.202 179.806 177.584 0.034 0.000 1.192 473 A CA 1.621 53.681 52.037 0.038 0.000 0.611 473 A CB -0.857 18.200 19.000 0.095 0.000 0.832 473 A HN 0.509 nan 8.150 nan 0.000 0.442 474 A N -1.803 121.029 122.820 0.019 0.000 2.267 474 A HA 0.357 4.677 4.320 0.000 0.000 0.213 474 A C 0.680 178.267 177.584 0.006 0.000 1.192 474 A CA 1.075 53.122 52.037 0.018 0.000 0.851 474 A CB -0.204 18.806 19.000 0.018 0.000 0.881 474 A HN 0.586 nan 8.150 nan 0.000 0.494 475 D N -0.149 120.254 120.400 0.006 0.000 2.699 475 D HA -0.128 4.512 4.640 0.000 0.000 0.239 475 D C -0.434 175.869 176.300 0.005 0.000 1.136 475 D CA 0.904 54.912 54.000 0.012 0.000 0.668 475 D CB -1.657 39.147 40.800 0.007 0.000 1.060 475 D HN 0.296 nan 8.370 nan 0.000 0.429 476 S N 0.365 116.065 115.700 -0.001 0.000 2.562 476 S HA 0.272 4.742 4.470 0.000 0.000 0.275 476 S C -0.042 174.573 174.600 0.023 0.000 1.281 476 S CA -0.686 57.514 58.200 -0.000 0.000 1.045 476 S CB 1.186 64.378 63.200 -0.013 0.000 0.962 476 S HN 0.469 nan 8.310 nan 0.000 0.503 477 H N 2.243 121.281 119.070 -0.053 0.000 2.767 477 H HA 0.300 4.856 4.556 0.000 0.000 0.316 477 H C 0.371 175.671 175.328 -0.047 0.000 1.059 477 H CA 0.040 56.054 56.048 -0.057 0.000 1.461 477 H CB 0.162 29.883 29.762 -0.069 0.000 1.475 477 H HN 0.537 nan 8.280 nan 0.000 0.531 478 L N 3.534 124.411 121.223 -0.575 0.000 2.435 478 L HA 0.439 4.780 4.340 0.000 0.000 0.195 478 L C 1.369 177.900 176.870 -0.565 0.000 1.072 478 L CA 0.576 55.179 54.840 -0.396 0.000 0.833 478 L CB -0.020 41.963 42.059 -0.127 0.000 1.081 478 L HN 0.830 nan 8.230 nan 0.000 0.485 479 G N -2.071 106.313 108.800 -0.694 0.000 2.593 479 G HA2 0.255 4.215 3.960 0.000 0.000 0.103 479 G HA3 0.255 4.215 3.960 0.000 0.000 0.103 479 G C -1.709 172.884 174.900 -0.511 0.000 1.103 479 G CA -0.571 44.255 45.100 -0.457 0.000 1.109 479 G HN 0.157 nan 8.290 nan 0.000 0.516 480 H N -2.121 116.832 119.070 -0.194 0.000 2.985 480 H HA 0.741 5.298 4.556 0.001 0.000 0.360 480 H C -1.107 173.966 175.328 -0.424 0.000 1.221 480 H CA -0.354 55.494 56.048 -0.334 0.000 1.121 480 H CB 2.394 31.857 29.762 -0.498 0.000 1.854 480 H HN 0.575 nan 8.280 nan 0.000 0.551 481 V N 2.732 122.305 119.914 -0.568 0.000 2.604 481 V HA 0.615 4.735 4.120 0.000 0.000 0.305 481 V C -1.572 174.079 176.094 -0.738 0.000 1.043 481 V CA -0.456 61.469 62.300 -0.626 0.000 0.888 481 V CB 0.653 31.986 31.823 -0.817 0.000 0.995 481 V HN 0.590 nan 8.190 nan 0.000 0.429 482 F N 6.410 126.256 119.950 -0.172 0.000 2.561 482 F HA 0.644 5.172 4.527 0.001 0.000 0.321 482 F C -1.696 174.054 175.800 -0.085 0.000 1.065 482 F CA -2.128 55.814 58.000 -0.097 0.000 0.934 482 F CB 2.053 41.024 39.000 -0.048 0.000 1.215 482 F HN 0.341 nan 8.300 nan 0.000 0.471 483 P HA 0.035 nan 4.420 nan 0.000 0.255 483 P C -0.337 177.007 177.300 0.073 0.000 1.357 483 P CA 0.445 63.581 63.100 0.061 0.000 0.839 483 P CB -0.193 31.528 31.700 0.035 0.000 1.356 484 D N -1.402 119.061 120.400 0.105 0.000 2.559 484 D HA 0.210 4.850 4.640 0.000 0.000 0.234 484 D C 0.972 177.321 176.300 0.083 0.000 1.226 484 D CA -0.692 53.352 54.000 0.073 0.000 0.830 484 D CB -0.359 40.472 40.800 0.051 0.000 1.028 484 D HN -0.062 nan 8.370 nan 0.000 0.492 485 G N 0.436 109.292 108.800 0.092 0.000 2.621 485 G HA2 0.407 4.367 3.960 0.000 0.000 0.271 485 G HA3 0.407 4.367 3.960 0.000 0.000 0.271 485 G C -2.434 172.455 174.900 -0.018 0.000 1.236 485 G CA -1.523 43.628 45.100 0.085 0.000 0.958 485 G HN -0.013 nan 8.290 nan 0.000 0.512 486 P HA 0.102 nan 4.420 nan 0.000 0.258 486 P C 0.618 177.871 177.300 -0.079 0.000 1.187 486 P CA 0.145 63.142 63.100 -0.172 0.000 0.767 486 P CB 0.463 31.957 31.700 -0.343 0.000 0.770 487 R N 2.553 123.025 120.500 -0.046 0.000 2.328 487 R HA -0.086 4.254 4.340 0.000 0.000 0.207 487 R C 1.062 177.350 176.300 -0.020 0.000 1.056 487 R CA 1.019 57.106 56.100 -0.021 0.000 1.016 487 R CB -0.187 30.106 30.300 -0.012 0.000 0.872 487 R HN 0.591 nan 8.270 nan 0.000 0.471 488 D N -0.314 120.066 120.400 -0.033 0.000 2.349 488 D HA -0.045 4.595 4.640 0.000 0.000 0.214 488 D C 0.640 176.930 176.300 -0.017 0.000 1.063 488 D CA 0.307 54.294 54.000 -0.023 0.000 0.847 488 D CB 0.277 41.060 40.800 -0.027 0.000 0.933 488 D HN 0.038 nan 8.370 nan 0.000 0.513 489 K N -0.434 119.954 120.400 -0.021 0.000 2.860 489 K HA 0.391 4.711 4.320 0.000 0.000 0.204 489 K C 0.430 177.047 176.600 0.027 0.000 1.127 489 K CA 0.173 56.460 56.287 -0.000 0.000 1.050 489 K CB 1.395 33.887 32.500 -0.014 0.000 0.745 489 K HN 0.135 nan 8.250 nan 0.000 0.459 490 G N -0.219 108.597 108.800 0.026 0.000 2.278 490 G HA2 -0.225 3.736 3.960 0.000 0.000 0.210 490 G HA3 -0.225 3.736 3.960 0.000 0.000 0.210 490 G C 0.692 175.619 174.900 0.044 0.000 1.000 490 G CA -0.143 44.984 45.100 0.046 0.000 0.635 490 G HN 0.487 nan 8.290 nan 0.000 0.495 491 G N -0.466 108.352 108.800 0.031 0.000 2.162 491 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 491 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 491 G C 0.348 175.278 174.900 0.050 0.000 0.976 491 G CA 0.897 46.014 45.100 0.029 0.000 0.655 491 G HN 1.377 nan 8.290 nan 0.000 0.533 492 L N -0.494 120.777 121.223 0.081 0.000 2.334 492 L HA 0.737 5.078 4.340 0.000 0.000 0.275 492 L C 0.679 177.648 176.870 0.166 0.000 1.036 492 L CA -1.091 53.794 54.840 0.075 0.000 0.807 492 L CB 1.851 43.940 42.059 0.051 0.000 1.231 492 L HN 0.196 nan 8.230 nan 0.000 0.438 493 R N 1.653 122.241 120.500 0.147 0.000 2.435 493 R HA 0.357 4.698 4.340 0.000 0.000 0.308 493 R C -1.819 174.613 176.300 0.220 0.000 0.975 493 R CA -0.539 55.744 56.100 0.305 0.000 0.867 493 R CB 0.866 31.358 30.300 0.319 0.000 1.171 493 R HN 0.415 nan 8.270 nan 0.000 0.470 494 Y N 3.504 123.953 120.300 0.248 0.000 2.404 494 Y HA 0.288 4.838 4.550 0.001 0.000 0.344 494 Y C -0.101 175.860 175.900 0.102 0.000 0.970 494 Y CA -0.426 57.771 58.100 0.161 0.000 1.180 494 Y CB 1.262 39.811 38.460 0.149 0.000 1.138 494 Y HN 0.491 nan 8.280 nan 0.000 0.510 495 C N 6.260 125.705 119.300 0.241 0.000 2.223 495 C HA 0.525 4.986 4.460 0.000 0.000 0.324 495 C C -0.164 174.855 174.990 0.048 0.000 1.196 495 C CA -1.028 58.087 59.018 0.162 0.000 1.628 495 C CB -1.454 26.437 27.740 0.252 0.000 2.229 495 C HN 0.495 nan 8.230 nan 0.000 0.486 496 I N 3.708 124.279 120.570 0.003 0.000 2.441 496 I HA 0.281 4.451 4.170 0.000 0.000 0.295 496 I C 0.189 176.294 176.117 -0.020 0.000 0.994 496 I CA -0.451 60.807 61.300 -0.070 0.000 1.144 496 I CB 0.803 38.709 38.000 -0.156 0.000 1.314 496 I HN 0.578 nan 8.210 nan 0.000 0.445 497 N N 4.001 122.657 118.700 -0.073 0.000 2.468 497 N HA 0.026 4.766 4.740 0.000 0.000 0.265 497 N C 1.260 176.739 175.510 -0.053 0.000 1.199 497 N CA 0.244 53.303 53.050 0.015 0.000 0.928 497 N CB 1.560 40.040 38.487 -0.011 0.000 1.059 497 N HN 0.889 nan 8.380 nan 0.000 0.467 498 G N 1.818 110.505 108.800 -0.188 0.000 2.448 498 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 498 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 498 G C 1.388 175.910 174.900 -0.630 0.000 1.127 498 G CA 0.839 45.503 45.100 -0.727 0.000 0.766 498 G HN 0.649 nan 8.290 nan 0.000 0.552 499 A N 0.541 123.236 122.820 -0.209 0.000 2.070 499 A HA 0.110 4.430 4.320 0.000 0.000 0.220 499 A C 2.461 180.068 177.584 0.038 0.000 1.159 499 A CA 1.889 53.942 52.037 0.027 0.000 0.656 499 A CB -0.208 18.849 19.000 0.096 0.000 0.800 499 A HN 0.273 nan 8.150 nan 0.000 0.453 500 S N -0.909 114.800 115.700 0.014 0.000 2.558 500 S HA 0.348 4.819 4.470 0.000 0.000 0.217 500 S C 0.428 175.073 174.600 0.075 0.000 0.975 500 S CA 0.004 58.224 58.200 0.032 0.000 0.912 500 S CB -0.207 62.986 63.200 -0.011 0.000 0.776 500 S HN 0.440 nan 8.310 nan 0.000 0.526 501 L N 0.712 122.016 121.223 0.134 0.000 2.286 501 L HA 0.613 4.953 4.340 0.000 0.000 0.265 501 L C -0.331 176.762 176.870 0.370 0.000 1.012 501 L CA -0.878 54.112 54.840 0.251 0.000 0.818 501 L CB 1.425 43.707 42.059 0.371 0.000 1.337 501 L HN -0.159 nan 8.230 nan 0.000 0.438 502 K N 1.042 121.634 120.400 0.321 0.000 2.578 502 K HA 0.365 4.685 4.320 0.000 0.000 0.250 502 K C -1.609 175.066 176.600 0.125 0.000 0.955 502 K CA -0.550 55.918 56.287 0.302 0.000 0.825 502 K CB 1.524 34.121 32.500 0.162 0.000 1.151 502 K HN 0.363 nan 8.250 nan 0.000 0.432 503 F N 5.976 125.847 119.950 -0.132 0.000 2.456 503 F HA 0.360 4.887 4.527 0.001 0.000 0.358 503 F C -0.439 175.168 175.800 -0.323 0.000 1.095 503 F CA -0.691 56.946 58.000 -0.604 0.000 1.216 503 F CB 0.543 38.990 39.000 -0.921 0.000 1.125 503 F HN 0.320 nan 8.300 nan 0.000 0.549 504 I N 8.220 128.138 120.570 -1.087 0.000 2.405 504 I HA 0.269 4.439 4.170 0.000 0.000 0.280 504 I C -2.421 173.011 176.117 -1.142 0.000 1.027 504 I CA -2.646 58.181 61.300 -0.788 0.000 1.161 504 I CB 0.874 38.580 38.000 -0.490 0.000 1.300 504 I HN 0.384 nan 8.210 nan 0.000 0.463 505 P HA 0.019 nan 4.420 nan 0.000 0.267 505 P C 1.125 178.228 177.300 -0.328 0.000 1.200 505 P CA -0.294 62.432 63.100 -0.623 0.000 0.772 505 P CB 0.963 32.551 31.700 -0.186 0.000 0.855 506 L N 3.645 124.755 121.223 -0.190 0.000 2.051 506 L HA -0.246 4.094 4.340 0.000 0.000 0.214 506 L C 1.556 178.390 176.870 -0.059 0.000 1.076 506 L CA 2.163 56.947 54.840 -0.093 0.000 0.758 506 L CB -1.249 40.797 42.059 -0.021 0.000 0.890 506 L HN 0.286 nan 8.230 nan 0.000 0.433 507 E N -0.232 119.943 120.200 -0.041 0.000 2.401 507 E HA -0.078 4.273 4.350 0.000 0.000 0.199 507 E C 0.654 177.238 176.600 -0.026 0.000 1.023 507 E CA 0.608 56.997 56.400 -0.019 0.000 0.859 507 E CB -0.110 29.590 29.700 -0.001 0.000 0.780 507 E HN 0.684 nan 8.360 nan 0.000 0.523 511 A N 1.643 124.457 122.820 -0.010 0.000 1.902 511 A HA 0.093 4.413 4.320 0.000 0.000 0.217 511 A C 2.171 179.738 177.584 -0.030 0.000 1.181 511 A CA 2.578 54.605 52.037 -0.017 0.000 0.623 511 A CB -0.506 18.490 19.000 -0.007 0.000 0.818 511 A HN 0.268 nan 8.150 nan 0.000 0.443 512 A N -2.121 120.695 122.820 -0.007 0.000 2.119 512 A HA 0.377 4.698 4.320 0.000 0.000 0.217 512 A C 1.828 179.253 177.584 -0.265 0.000 1.153 512 A CA 1.442 53.468 52.037 -0.019 0.000 0.692 512 A CB -0.763 18.351 19.000 0.191 0.000 0.799 512 A HN 1.931 nan 8.150 nan 0.000 0.458 513 G N -2.855 105.793 108.800 -0.253 0.000 2.148 513 G HA2 -0.249 3.712 3.960 0.000 0.000 0.203 513 G HA3 -0.249 3.712 3.960 0.000 0.000 0.203 513 G C 0.161 174.783 174.900 -0.464 0.000 0.993 513 G CA 0.304 45.177 45.100 -0.377 0.000 0.661 513 G HN 0.563 nan 8.290 nan 0.000 0.518 514 Y N 0.433 120.725 120.300 -0.014 0.000 2.681 514 Y HA 0.418 4.968 4.550 0.001 0.000 0.267 514 Y C 2.307 178.192 175.900 -0.025 0.000 1.166 514 Y CA 0.100 58.191 58.100 -0.015 0.000 1.209 514 Y CB 0.444 38.882 38.460 -0.038 0.000 1.161 514 Y HN 0.192 nan 8.280 nan 0.000 0.534 515 G N 0.783 109.623 108.800 0.068 0.000 2.475 515 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 515 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 515 G C 1.763 176.686 174.900 0.038 0.000 1.125 515 G CA 1.058 46.182 45.100 0.039 0.000 0.755 515 G HN 0.482 nan 8.290 nan 0.000 0.565 516 A N -0.559 122.286 122.820 0.043 0.000 2.239 516 A HA 0.347 4.668 4.320 0.000 0.000 0.209 516 A C 1.725 179.334 177.584 0.041 0.000 1.171 516 A CA 0.717 52.775 52.037 0.035 0.000 0.768 516 A CB -0.043 18.975 19.000 0.029 0.000 0.790 516 A HN 0.300 nan 8.150 nan 0.000 0.478 517 L N -1.427 119.830 121.223 0.056 0.000 2.906 517 L HA 0.218 4.559 4.340 0.000 0.000 0.255 517 L C 1.568 178.448 176.870 0.018 0.000 1.166 517 L CA 0.440 55.301 54.840 0.035 0.000 0.977 517 L CB 0.098 42.179 42.059 0.038 0.000 1.313 517 L HN 0.166 nan 8.230 nan 0.000 0.549 518 K N 0.125 120.538 120.400 0.021 0.000 2.360 518 K HA -0.040 4.280 4.320 0.000 0.000 0.201 518 K C 1.905 178.513 176.600 0.015 0.000 1.046 518 K CA 1.094 57.389 56.287 0.012 0.000 0.945 518 K CB -0.188 32.320 32.500 0.013 0.000 0.750 518 K HN 0.420 nan 8.250 nan 0.000 0.464 519 G N 0.929 109.739 108.800 0.016 0.000 2.744 519 G HA2 -0.151 3.810 3.960 0.000 0.000 0.211 519 G HA3 -0.151 3.810 3.960 0.000 0.000 0.211 519 G C 1.088 175.999 174.900 0.019 0.000 1.143 519 G CA 0.134 45.244 45.100 0.017 0.000 0.788 519 G HN 0.157 nan 8.290 nan 0.000 0.534 520 E N -0.018 120.192 120.200 0.016 0.000 2.474 520 E HA 0.129 4.479 4.350 0.000 0.000 0.194 520 E C 1.001 177.624 176.600 0.038 0.000 1.041 520 E CA -0.016 56.395 56.400 0.019 0.000 0.874 520 E CB 0.556 30.257 29.700 0.001 0.000 0.914 520 E HN 0.264 nan 8.360 nan 0.000 0.498 521 V N 0.000 119.938 119.914 0.039 0.000 2.409 521 V HA 0.000 4.120 4.120 0.000 0.000 0.244 521 V CA 0.000 62.337 62.300 0.061 0.000 1.235 521 V CB 0.000 31.851 31.823 0.047 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556