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 1kps_1_D DATA FIRST_RESID 435 DATA SEQUENCE DLSTFLSFPS PEKLLRLGPK VSVLIVQQTD TSDPEKVVSA FLKVASVFRD DATA SEQUENCE DASVKTAVLD AIDALMKKAF SCSSFNSNTF LTRLLIHMGL LKSEDKIKAI DATA SEQUENCE PSLHGPLMVL NHVVRQDYFP KALAPLLLAF VTKPNGALET CSFARHNLLQ DATA SEQUENCE TLYNI 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 435 D HA 0.000 nan 4.640 nan 0.000 0.175 435 D C 0.000 176.357 176.300 0.095 0.000 2.045 435 D CA 0.000 54.033 54.000 0.055 0.000 0.868 435 D CB 0.000 nan 40.800 nan 0.000 0.688 436 L N 0.101 121.382 121.223 0.096 0.000 2.131 436 L HA 0.154 4.494 4.340 -0.000 0.000 0.206 436 L C 2.424 179.414 176.870 0.200 0.000 1.087 436 L CA 3.073 58.007 54.840 0.157 0.000 0.767 436 L CB -0.388 41.738 42.059 0.112 0.000 0.917 436 L HN 0.534 nan 8.230 nan 0.000 0.441 437 S N -1.051 114.721 115.700 0.121 0.000 2.423 437 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 437 S C 1.712 176.371 174.600 0.099 0.000 1.014 437 S CA 1.417 59.672 58.200 0.092 0.000 0.965 437 S CB -0.403 62.834 63.200 0.062 0.000 0.785 437 S HN 0.599 nan 8.310 nan 0.000 0.495 438 T N 1.679 116.304 114.554 0.119 0.000 2.821 438 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 438 T C 1.434 176.238 174.700 0.172 0.000 1.046 438 T CA 0.983 63.156 62.100 0.121 0.000 1.139 438 T CB -0.361 68.563 68.868 0.094 0.000 0.871 438 T HN 0.499 nan 8.240 nan 0.000 0.454 439 F N 2.166 122.157 119.950 0.069 0.000 2.113 439 F HA 0.086 4.613 4.527 -0.000 0.000 0.297 439 F C 1.819 177.666 175.800 0.079 0.000 1.103 439 F CA 0.894 58.938 58.000 0.073 0.000 1.248 439 F CB -0.694 38.330 39.000 0.041 0.000 0.999 439 F HN 0.011 nan 8.300 nan 0.000 0.475 440 L N -0.270 120.782 121.223 -0.285 0.000 2.187 440 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 440 L C 2.354 179.077 176.870 -0.245 0.000 1.100 440 L CA 1.343 55.960 54.840 -0.371 0.000 0.765 440 L CB -0.843 41.159 42.059 -0.095 0.000 0.904 440 L HN 0.169 nan 8.230 nan 0.000 0.437 441 S N -1.152 114.505 115.700 -0.070 0.000 2.425 441 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 441 S C 0.427 175.021 174.600 -0.009 0.000 1.024 441 S CA 0.662 58.885 58.200 0.038 0.000 0.951 441 S CB 0.123 63.463 63.200 0.234 0.000 0.796 441 S HN 0.225 nan 8.310 nan 0.000 0.498 442 F N 1.161 121.028 119.950 -0.137 0.000 2.627 442 F HA 0.394 4.921 4.527 -0.000 0.000 0.344 442 F C -2.905 172.824 175.800 -0.117 0.000 1.505 442 F CA -2.593 55.350 58.000 -0.093 0.000 1.111 442 F CB 0.569 39.553 39.000 -0.028 0.000 1.585 442 F HN -0.118 nan 8.300 nan 0.000 0.582 443 P HA 0.171 nan 4.420 nan 0.000 0.267 443 P C -0.292 177.074 177.300 0.111 0.000 1.201 443 P CA 0.349 63.313 63.100 -0.227 0.000 0.775 443 P CB 0.839 32.313 31.700 -0.377 0.000 0.854 444 S N 0.310 116.195 115.700 0.308 0.000 2.580 444 S HA 0.356 4.826 4.470 -0.000 0.000 0.281 444 S C -2.694 172.036 174.600 0.217 0.000 1.129 444 S CA -1.128 57.200 58.200 0.213 0.000 0.862 444 S CB 1.209 64.510 63.200 0.169 0.000 1.090 444 S HN 0.057 nan 8.310 nan 0.000 0.451 445 P HA -0.139 nan 4.420 nan 0.000 0.216 445 P C 1.422 178.733 177.300 0.019 0.000 1.150 445 P CA 1.647 64.778 63.100 0.052 0.000 0.843 445 P CB 0.141 31.849 31.700 0.014 0.000 0.787 446 E N 0.396 120.618 120.200 0.038 0.000 2.007 446 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 446 E C 1.801 178.403 176.600 0.003 0.000 0.999 446 E CA 1.489 57.900 56.400 0.018 0.000 0.811 446 E CB -0.304 29.416 29.700 0.034 0.000 0.762 446 E HN 0.076 nan 8.360 nan 0.000 0.450 447 K N 0.038 120.475 120.400 0.062 0.000 2.218 447 K HA -0.196 4.123 4.320 -0.000 0.000 0.205 447 K C 2.189 178.686 176.600 -0.172 0.000 1.046 447 K CA 1.059 57.379 56.287 0.054 0.000 0.933 447 K CB -0.187 32.482 32.500 0.282 0.000 0.728 447 K HN 0.187 nan 8.250 nan 0.000 0.454 448 L N 1.059 122.108 121.223 -0.290 0.000 2.044 448 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 448 L C 1.898 178.596 176.870 -0.287 0.000 1.075 448 L CA 1.347 55.854 54.840 -0.555 0.000 0.747 448 L CB -0.306 41.484 42.059 -0.447 0.000 0.903 448 L HN 0.102 nan 8.230 nan 0.000 0.435 449 L N -0.251 120.874 121.223 -0.162 0.000 1.976 449 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 449 L C 2.290 179.101 176.870 -0.098 0.000 1.071 449 L CA 1.332 56.106 54.840 -0.110 0.000 0.746 449 L CB -0.463 41.553 42.059 -0.072 0.000 0.890 449 L HN 0.264 nan 8.230 nan 0.000 0.432 450 R N 0.560 121.012 120.500 -0.080 0.000 2.845 450 R HA -0.114 4.226 4.340 -0.000 0.000 0.220 450 R C 0.732 176.989 176.300 -0.072 0.000 1.528 450 R CA 0.313 56.378 56.100 -0.058 0.000 1.374 450 R CB -0.074 30.206 30.300 -0.032 0.000 1.104 450 R HN 0.212 nan 8.270 nan 0.000 0.510 451 L N -1.046 120.113 121.223 -0.107 0.000 3.086 451 L HA 0.349 4.689 4.340 -0.000 0.000 0.274 451 L C 0.220 177.035 176.870 -0.092 0.000 1.184 451 L CA 0.826 55.598 54.840 -0.113 0.000 1.002 451 L CB 0.812 42.749 42.059 -0.204 0.000 1.383 451 L HN 0.326 nan 8.230 nan 0.000 0.582 452 G N 0.177 108.929 108.800 -0.080 0.000 2.901 452 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.654 452 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.654 452 G C -1.670 173.192 174.900 -0.064 0.000 1.550 452 G CA -0.320 44.743 45.100 -0.061 0.000 0.978 452 G HN 0.181 nan 8.290 nan 0.000 0.566 453 P HA -0.130 nan 4.420 nan 0.000 0.216 453 P C 1.965 179.241 177.300 -0.041 0.000 1.154 453 P CA 1.709 64.784 63.100 -0.042 0.000 0.865 453 P CB 0.080 31.762 31.700 -0.030 0.000 0.789 454 K N -0.326 120.051 120.400 -0.037 0.000 2.360 454 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 454 K C 1.906 178.483 176.600 -0.038 0.000 1.046 454 K CA 0.502 56.770 56.287 -0.032 0.000 0.940 454 K CB -1.231 31.254 32.500 -0.026 0.000 0.748 454 K HN 0.095 nan 8.250 nan 0.000 0.465 455 V N 1.186 121.066 119.914 -0.056 0.000 2.660 455 V HA -0.251 3.869 4.120 -0.000 0.000 0.257 455 V C 1.635 177.699 176.094 -0.050 0.000 1.088 455 V CA 1.986 64.245 62.300 -0.069 0.000 1.106 455 V CB -0.221 31.524 31.823 -0.130 0.000 0.686 455 V HN 0.260 nan 8.190 nan 0.000 0.481 456 S N -0.895 114.780 115.700 -0.043 0.000 2.461 456 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 456 S C 1.610 176.192 174.600 -0.030 0.000 1.005 456 S CA 1.258 59.438 58.200 -0.034 0.000 0.942 456 S CB 0.478 63.661 63.200 -0.028 0.000 0.776 456 S HN 0.535 nan 8.310 nan 0.000 0.514 457 V N 1.249 121.147 119.914 -0.027 0.000 3.125 457 V HA 0.148 4.268 4.120 -0.000 0.000 0.249 457 V C 1.894 177.976 176.094 -0.020 0.000 1.113 457 V CA 0.502 62.787 62.300 -0.024 0.000 1.106 457 V CB -0.562 31.249 31.823 -0.021 0.000 0.768 457 V HN 0.341 nan 8.190 nan 0.000 0.468 458 L N 0.747 121.960 121.223 -0.016 0.000 1.948 458 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 458 L C 2.582 179.453 176.870 0.002 0.000 1.074 458 L CA 2.433 57.270 54.840 -0.005 0.000 0.753 458 L CB -0.759 41.300 42.059 0.000 0.000 0.888 458 L HN 0.369 nan 8.230 nan 0.000 0.432 459 I N -2.200 118.376 120.570 0.009 0.000 2.300 459 I HA -0.236 3.934 4.170 -0.000 0.000 0.252 459 I C 2.218 178.329 176.117 -0.010 0.000 1.119 459 I CA 1.310 62.620 61.300 0.018 0.000 1.384 459 I CB -0.630 37.390 38.000 0.034 0.000 1.062 459 I HN -0.002 nan 8.210 nan 0.000 0.426 460 V N 0.757 120.654 119.914 -0.028 0.000 2.913 460 V HA -0.187 3.933 4.120 -0.000 0.000 0.260 460 V C 2.339 178.408 176.094 -0.042 0.000 1.098 460 V CA 1.905 64.174 62.300 -0.052 0.000 1.121 460 V CB -0.677 31.111 31.823 -0.059 0.000 0.714 460 V HN 0.594 nan 8.190 nan 0.000 0.487 461 Q N -1.925 117.861 119.800 -0.023 0.000 2.548 461 Q HA 0.046 4.386 4.340 -0.000 0.000 0.230 461 Q C 2.171 178.168 176.000 -0.004 0.000 0.899 461 Q CA -0.056 55.737 55.803 -0.016 0.000 0.936 461 Q CB -0.019 28.712 28.738 -0.012 0.000 1.114 461 Q HN 0.415 nan 8.270 nan 0.000 0.606 462 Q N 0.778 120.581 119.800 0.004 0.000 2.389 462 Q HA -0.101 4.239 4.340 -0.000 0.000 0.213 462 Q C 0.761 176.771 176.000 0.017 0.000 0.989 462 Q CA 1.390 57.203 55.803 0.017 0.000 0.891 462 Q CB -0.128 28.629 28.738 0.031 0.000 0.923 462 Q HN 0.345 nan 8.270 nan 0.000 0.455 463 T N -2.750 111.809 114.554 0.008 0.000 2.893 463 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 463 T C -0.736 173.964 174.700 0.000 0.000 1.028 463 T CA -1.048 61.058 62.100 0.009 0.000 0.995 463 T CB 2.051 70.926 68.868 0.012 0.000 1.051 463 T HN -0.186 nan 8.240 nan 0.000 0.470 464 D N 2.264 122.671 120.400 0.012 0.000 2.441 464 D HA 0.156 4.796 4.640 -0.000 0.000 0.243 464 D C 1.137 177.447 176.300 0.016 0.000 1.257 464 D CA -0.025 53.984 54.000 0.017 0.000 1.027 464 D CB -0.012 40.806 40.800 0.031 0.000 1.084 464 D HN 0.611 nan 8.370 nan 0.000 0.514 465 T N 0.780 115.317 114.554 -0.028 0.000 3.320 465 T HA -0.094 4.256 4.350 -0.000 0.000 0.262 465 T C 1.280 175.942 174.700 -0.064 0.000 1.187 465 T CA 0.999 63.038 62.100 -0.101 0.000 1.038 465 T CB -0.255 68.526 68.868 -0.144 0.000 0.939 465 T HN 0.418 nan 8.240 nan 0.000 0.550 466 S N -0.853 114.900 115.700 0.089 0.000 2.780 466 S HA 0.221 4.691 4.470 -0.000 0.000 0.248 466 S C -0.407 174.359 174.600 0.278 0.000 1.036 466 S CA -0.689 57.652 58.200 0.235 0.000 1.061 466 S CB 0.458 63.727 63.200 0.115 0.000 1.037 466 S HN 0.231 nan 8.310 nan 0.000 0.584 467 D N 2.134 122.674 120.400 0.232 0.000 2.381 467 D HA 0.477 5.117 4.640 -0.000 0.000 0.235 467 D C -2.063 174.347 176.300 0.183 0.000 1.068 467 D CA -2.218 51.859 54.000 0.130 0.000 0.832 467 D CB 2.206 43.052 40.800 0.076 0.000 1.101 467 D HN -0.102 nan 8.370 nan 0.000 0.515 468 P HA -0.158 nan 4.420 nan 0.000 0.213 468 P C 1.067 178.448 177.300 0.135 0.000 1.170 468 P CA 1.156 64.249 63.100 -0.011 0.000 0.902 468 P CB 0.427 31.982 31.700 -0.242 0.000 0.789 469 E N -0.152 120.074 120.200 0.043 0.000 2.097 469 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 469 E C 1.867 178.483 176.600 0.026 0.000 1.000 469 E CA 1.593 58.006 56.400 0.022 0.000 0.804 469 E CB -0.517 29.197 29.700 0.024 0.000 0.740 469 E HN -0.057 nan 8.360 nan 0.000 0.454 470 K N -0.160 120.277 120.400 0.062 0.000 2.026 470 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 470 K C 2.212 178.865 176.600 0.089 0.000 1.048 470 K CA 1.273 57.596 56.287 0.059 0.000 0.929 470 K CB -0.787 31.750 32.500 0.062 0.000 0.713 470 K HN 0.140 nan 8.250 nan 0.000 0.439 471 V N 1.220 121.233 119.914 0.165 0.000 2.343 471 V HA -0.186 3.933 4.120 -0.000 0.000 0.247 471 V C 2.524 178.796 176.094 0.296 0.000 1.051 471 V CA 1.316 63.725 62.300 0.182 0.000 1.036 471 V CB -0.499 31.403 31.823 0.131 0.000 0.654 471 V HN -0.031 nan 8.190 nan 0.000 0.451 472 V N -0.195 119.906 119.914 0.312 0.000 2.469 472 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 472 V C 2.660 178.779 176.094 0.042 0.000 1.064 472 V CA 2.396 64.779 62.300 0.139 0.000 1.066 472 V CB -0.556 31.154 31.823 -0.189 0.000 0.667 472 V HN 0.627 nan 8.190 nan 0.000 0.461 473 S N -0.738 114.950 115.700 -0.020 0.000 2.387 473 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 473 S C 2.103 176.724 174.600 0.035 0.000 1.026 473 S CA 1.351 59.524 58.200 -0.045 0.000 0.972 473 S CB -0.159 63.005 63.200 -0.060 0.000 0.814 473 S HN 0.611 nan 8.310 nan 0.000 0.477 474 A N 0.855 123.725 122.820 0.084 0.000 1.855 474 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 474 A C 1.941 179.606 177.584 0.135 0.000 1.191 474 A CA 1.442 53.532 52.037 0.089 0.000 0.613 474 A CB -1.270 17.780 19.000 0.084 0.000 0.829 474 A HN 0.636 nan 8.150 nan 0.000 0.442 475 F N 0.736 120.721 119.950 0.059 0.000 2.043 475 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 475 F C 2.040 177.882 175.800 0.071 0.000 1.118 475 F CA 2.177 60.232 58.000 0.092 0.000 1.202 475 F CB -0.285 38.831 39.000 0.194 0.000 0.965 475 F HN 0.160 nan 8.300 nan 0.000 0.482 476 L N 0.062 121.494 121.223 0.347 0.000 2.012 476 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 476 L C 2.500 179.388 176.870 0.032 0.000 1.073 476 L CA 1.858 56.810 54.840 0.186 0.000 0.748 476 L CB -0.742 41.404 42.059 0.144 0.000 0.891 476 L HN 0.163 nan 8.230 nan 0.000 0.431 477 K N -0.432 119.967 120.400 -0.001 0.000 2.026 477 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 477 K C 1.993 178.576 176.600 -0.028 0.000 1.048 477 K CA 1.363 57.608 56.287 -0.071 0.000 0.929 477 K CB -0.374 32.033 32.500 -0.154 0.000 0.713 477 K HN 0.095 nan 8.250 nan 0.000 0.439 478 V N 1.471 121.399 119.914 0.024 0.000 2.392 478 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 478 V C 2.320 178.428 176.094 0.024 0.000 1.059 478 V CA 2.087 64.456 62.300 0.114 0.000 1.051 478 V CB -0.693 31.162 31.823 0.052 0.000 0.658 478 V HN 0.384 nan 8.190 nan 0.000 0.455 479 A N 0.493 123.239 122.820 -0.123 0.000 2.014 479 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 479 A C 2.478 180.074 177.584 0.020 0.000 1.163 479 A CA 1.574 53.525 52.037 -0.142 0.000 0.652 479 A CB -0.547 18.231 19.000 -0.369 0.000 0.808 479 A HN 0.673 nan 8.150 nan 0.000 0.449 480 S N -0.689 115.032 115.700 0.036 0.000 2.447 480 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 480 S C 1.502 176.171 174.600 0.114 0.000 1.006 480 S CA 1.289 59.531 58.200 0.071 0.000 0.957 480 S CB -0.450 62.770 63.200 0.033 0.000 0.773 480 S HN 0.197 nan 8.310 nan 0.000 0.507 481 V N 0.908 120.902 119.914 0.134 0.000 3.306 481 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 481 V C 0.870 177.048 176.094 0.139 0.000 1.149 481 V CA 0.079 62.470 62.300 0.152 0.000 1.143 481 V CB -1.088 30.868 31.823 0.220 0.000 0.767 481 V HN 0.611 nan 8.190 nan 0.000 0.476 482 F N 2.457 122.418 119.950 0.018 0.000 2.646 482 F HA 0.211 4.738 4.527 -0.000 0.000 0.363 482 F C 0.707 176.534 175.800 0.044 0.000 1.143 482 F CA 0.660 58.661 58.000 0.002 0.000 1.356 482 F CB 0.207 39.182 39.000 -0.041 0.000 1.055 482 F HN -0.005 nan 8.300 nan 0.000 0.606 483 R N 3.859 123.805 120.500 -0.922 0.000 2.734 483 R HA 0.130 4.470 4.340 -0.000 0.000 0.271 483 R C 0.185 176.006 176.300 -0.799 0.000 1.021 483 R CA -0.651 55.109 56.100 -0.568 0.000 0.893 483 R CB 1.127 31.280 30.300 -0.245 0.000 1.244 483 R HN 0.603 nan 8.270 nan 0.000 0.464 484 D N 0.448 120.653 120.400 -0.326 0.000 2.219 484 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 484 D C 0.222 176.423 176.300 -0.165 0.000 0.970 484 D CA 1.118 55.010 54.000 -0.179 0.000 0.851 484 D CB 0.219 41.011 40.800 -0.014 0.000 0.943 484 D HN 0.434 nan 8.370 nan 0.000 0.488 485 D N 0.836 121.137 120.400 -0.165 0.000 2.472 485 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 485 D C 1.253 177.479 176.300 -0.125 0.000 1.174 485 D CA 0.056 53.986 54.000 -0.116 0.000 0.883 485 D CB 1.403 42.145 40.800 -0.097 0.000 1.149 485 D HN -0.042 nan 8.370 nan 0.000 0.488 486 A N 4.322 127.096 122.820 -0.077 0.000 1.894 486 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 486 A C 2.394 179.938 177.584 -0.066 0.000 1.237 486 A CA 2.371 54.373 52.037 -0.058 0.000 0.660 486 A CB -0.936 18.045 19.000 -0.032 0.000 0.835 486 A HN 0.717 nan 8.150 nan 0.000 0.461 487 S N -0.865 114.798 115.700 -0.060 0.000 2.380 487 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 487 S C 1.914 176.469 174.600 -0.075 0.000 1.050 487 S CA 1.804 59.969 58.200 -0.058 0.000 1.100 487 S CB -0.844 62.325 63.200 -0.052 0.000 0.984 487 S HN 0.391 nan 8.310 nan 0.000 0.434 488 V N 2.019 121.873 119.914 -0.100 0.000 2.237 488 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 488 V C 2.399 178.413 176.094 -0.133 0.000 1.046 488 V CA 2.050 64.280 62.300 -0.118 0.000 1.007 488 V CB -0.695 31.040 31.823 -0.146 0.000 0.638 488 V HN 0.443 nan 8.190 nan 0.000 0.445 489 K N -0.166 120.108 120.400 -0.209 0.000 2.030 489 K HA -0.315 4.005 4.320 -0.000 0.000 0.222 489 K C 2.154 178.736 176.600 -0.030 0.000 1.056 489 K CA 2.683 58.866 56.287 -0.174 0.000 0.957 489 K CB -0.627 31.778 32.500 -0.157 0.000 0.727 489 K HN 0.541 nan 8.250 nan 0.000 0.452 490 T N 0.708 115.237 114.554 -0.041 0.000 2.653 490 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 490 T C 1.853 176.533 174.700 -0.032 0.000 1.035 490 T CA 1.712 63.795 62.100 -0.029 0.000 1.154 490 T CB -0.505 68.348 68.868 -0.025 0.000 0.862 490 T HN 0.515 nan 8.240 nan 0.000 0.441 491 A N 1.043 123.837 122.820 -0.043 0.000 1.851 491 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 491 A C 2.634 180.195 177.584 -0.038 0.000 1.195 491 A CA 1.845 53.852 52.037 -0.051 0.000 0.622 491 A CB -1.212 17.743 19.000 -0.075 0.000 0.831 491 A HN 0.338 nan 8.150 nan 0.000 0.444 492 V N 0.380 120.284 119.914 -0.017 0.000 2.231 492 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 492 V C 2.618 178.710 176.094 -0.004 0.000 1.054 492 V CA 2.259 64.571 62.300 0.020 0.000 1.015 492 V CB -1.005 30.896 31.823 0.129 0.000 0.638 492 V HN 0.579 nan 8.190 nan 0.000 0.444 493 L N -0.271 120.938 121.223 -0.023 0.000 2.042 493 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 493 L C 2.353 179.207 176.870 -0.028 0.000 1.076 493 L CA 2.034 56.794 54.840 -0.132 0.000 0.749 493 L CB -0.905 40.926 42.059 -0.380 0.000 0.893 493 L HN 0.366 nan 8.230 nan 0.000 0.432 494 D N 0.079 120.470 120.400 -0.015 0.000 2.123 494 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 494 D C 2.189 178.495 176.300 0.010 0.000 0.992 494 D CA 1.519 55.528 54.000 0.015 0.000 0.833 494 D CB -0.060 40.739 40.800 -0.001 0.000 0.954 494 D HN 0.342 nan 8.370 nan 0.000 0.455 495 A N 0.741 123.554 122.820 -0.011 0.000 1.845 495 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 495 A C 2.140 179.718 177.584 -0.010 0.000 1.195 495 A CA 0.938 52.965 52.037 -0.017 0.000 0.616 495 A CB -0.694 18.293 19.000 -0.023 0.000 0.832 495 A HN 0.102 nan 8.150 nan 0.000 0.443 496 I N 0.861 121.427 120.570 -0.006 0.000 2.087 496 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 496 I C 2.050 178.208 176.117 0.068 0.000 1.054 496 I CA 2.041 63.352 61.300 0.019 0.000 1.311 496 I CB -1.674 36.325 38.000 -0.001 0.000 1.024 496 I HN 0.362 nan 8.210 nan 0.000 0.402 497 D N 0.873 121.353 120.400 0.134 0.000 2.092 497 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 497 D C 2.239 178.468 176.300 -0.117 0.000 0.994 497 D CA 1.761 55.836 54.000 0.124 0.000 0.828 497 D CB -0.200 40.780 40.800 0.301 0.000 0.963 497 D HN 0.354 nan 8.370 nan 0.000 0.450 498 A N 1.238 124.027 122.820 -0.052 0.000 1.869 498 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 498 A C 2.194 179.683 177.584 -0.158 0.000 1.203 498 A CA 1.868 53.853 52.037 -0.087 0.000 0.638 498 A CB -1.010 17.960 19.000 -0.050 0.000 0.831 498 A HN 0.276 nan 8.150 nan 0.000 0.450 499 L N -0.895 120.245 121.223 -0.139 0.000 1.943 499 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 499 L C 2.388 179.060 176.870 -0.329 0.000 1.074 499 L CA 2.676 57.409 54.840 -0.179 0.000 0.759 499 L CB -0.717 41.285 42.059 -0.094 0.000 0.888 499 L HN 0.357 nan 8.230 nan 0.000 0.433 500 M N -0.167 119.217 119.600 -0.361 0.000 2.108 500 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 500 M C 2.296 178.211 176.300 -0.641 0.000 1.066 500 M CA 1.794 56.738 55.300 -0.594 0.000 1.107 500 M CB -1.448 30.984 32.600 -0.279 0.000 1.356 500 M HN 0.426 nan 8.290 nan 0.000 0.406 501 K N 0.440 120.363 120.400 -0.796 0.000 2.059 501 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 501 K C 2.186 178.615 176.600 -0.286 0.000 1.050 501 K CA 1.928 57.857 56.287 -0.597 0.000 0.927 501 K CB -0.072 32.166 32.500 -0.435 0.000 0.714 501 K HN 0.240 nan 8.250 nan 0.000 0.447 502 K N -0.149 120.069 120.400 -0.303 0.000 1.973 502 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 502 K C 2.080 178.468 176.600 -0.353 0.000 1.047 502 K CA 1.369 57.507 56.287 -0.249 0.000 0.937 502 K CB -0.336 32.036 32.500 -0.214 0.000 0.721 502 K HN 0.238 nan 8.250 nan 0.000 0.440 503 A N 0.682 123.149 122.820 -0.589 0.000 1.940 503 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 503 A C 2.078 179.008 177.584 -1.091 0.000 1.190 503 A CA 1.784 53.177 52.037 -1.073 0.000 0.647 503 A CB -1.076 16.978 19.000 -1.576 0.000 0.821 503 A HN 0.468 nan 8.150 nan 0.000 0.457 504 F N -0.029 119.537 119.950 -0.640 0.000 2.259 504 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 504 F C 2.770 178.486 175.800 -0.140 0.000 1.088 504 F CA 0.937 58.757 58.000 -0.301 0.000 1.358 504 F CB 0.035 38.953 39.000 -0.136 0.000 1.040 504 F HN 0.180 nan 8.300 nan 0.000 0.505 505 S N -1.011 114.704 115.700 0.025 0.000 2.387 505 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 505 S C 0.969 175.578 174.600 0.016 0.000 1.026 505 S CA 0.268 58.481 58.200 0.021 0.000 0.972 505 S CB -0.455 62.736 63.200 -0.015 0.000 0.814 505 S HN 0.374 nan 8.310 nan 0.000 0.477 506 C N 3.639 122.923 119.300 -0.027 0.000 2.665 506 C HA 0.157 4.617 4.460 -0.000 0.000 0.397 506 C C 2.175 177.224 174.990 0.098 0.000 1.395 506 C CA -0.090 58.938 59.018 0.016 0.000 1.462 506 C CB -1.663 26.070 27.740 -0.013 0.000 2.323 506 C HN 0.534 nan 8.230 nan 0.000 0.617 507 S N 2.986 118.729 115.700 0.072 0.000 2.465 507 S HA -0.127 4.343 4.470 -0.000 0.000 0.241 507 S C 1.967 176.620 174.600 0.088 0.000 1.000 507 S CA 1.790 60.037 58.200 0.078 0.000 0.964 507 S CB -0.103 63.124 63.200 0.045 0.000 0.763 507 S HN 1.067 nan 8.310 nan 0.000 0.512 508 S N -0.412 115.345 115.700 0.095 0.000 2.631 508 S HA 0.234 4.704 4.470 -0.000 0.000 0.217 508 S C 0.050 174.719 174.600 0.115 0.000 0.958 508 S CA -0.596 57.651 58.200 0.079 0.000 0.920 508 S CB -0.469 62.766 63.200 0.059 0.000 0.776 508 S HN 0.435 nan 8.310 nan 0.000 0.517 509 F N 3.621 123.568 119.950 -0.004 0.000 2.391 509 F HA 0.462 4.989 4.527 -0.000 0.000 0.359 509 F C 0.152 175.966 175.800 0.023 0.000 1.122 509 F CA -1.287 56.708 58.000 -0.008 0.000 1.120 509 F CB 0.691 39.666 39.000 -0.043 0.000 1.142 509 F HN 0.031 nan 8.300 nan 0.000 0.483 510 N N 3.746 122.202 118.700 -0.406 0.000 2.508 510 N HA -0.042 4.697 4.740 -0.000 0.000 0.253 510 N C 1.172 176.517 175.510 -0.274 0.000 1.145 510 N CA 0.564 53.464 53.050 -0.250 0.000 0.973 510 N CB 0.791 39.156 38.487 -0.204 0.000 1.305 510 N HN 0.801 nan 8.380 nan 0.000 0.506 511 S N 2.946 118.666 115.700 0.033 0.000 2.402 511 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 511 S C 1.582 176.298 174.600 0.193 0.000 1.030 511 S CA 1.392 59.765 58.200 0.288 0.000 1.003 511 S CB -0.266 63.129 63.200 0.324 0.000 0.813 511 S HN 0.636 nan 8.310 nan 0.000 0.477 512 N N 0.782 119.514 118.700 0.053 0.000 2.270 512 N HA -0.010 4.729 4.740 -0.000 0.000 0.181 512 N C 1.556 177.058 175.510 -0.013 0.000 1.016 512 N CA 1.630 54.691 53.050 0.019 0.000 0.870 512 N CB -0.270 38.209 38.487 -0.013 0.000 0.979 512 N HN 0.514 nan 8.380 nan 0.000 0.431 513 T N -0.427 114.096 114.554 -0.052 0.000 2.904 513 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 513 T C 1.400 176.060 174.700 -0.067 0.000 1.059 513 T CA 0.530 62.580 62.100 -0.084 0.000 1.137 513 T CB -0.343 68.448 68.868 -0.127 0.000 0.879 513 T HN 0.254 nan 8.240 nan 0.000 0.467 514 F N 2.153 121.996 119.950 -0.178 0.000 2.075 514 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 514 F C 1.961 177.737 175.800 -0.040 0.000 1.113 514 F CA 0.862 58.802 58.000 -0.099 0.000 1.218 514 F CB -0.698 38.319 39.000 0.029 0.000 0.984 514 F HN 0.036 nan 8.300 nan 0.000 0.472 515 L N 0.330 121.481 121.223 -0.120 0.000 2.042 515 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 515 L C 2.258 178.966 176.870 -0.270 0.000 1.076 515 L CA 2.585 57.296 54.840 -0.215 0.000 0.749 515 L CB -1.269 40.810 42.059 0.033 0.000 0.893 515 L HN 0.269 nan 8.230 nan 0.000 0.432 516 T N -0.997 113.438 114.554 -0.198 0.000 2.708 516 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 516 T C 2.057 176.628 174.700 -0.214 0.000 1.037 516 T CA 1.533 63.504 62.100 -0.215 0.000 1.146 516 T CB -0.235 68.544 68.868 -0.148 0.000 0.865 516 T HN 0.144 nan 8.240 nan 0.000 0.435 517 R N 0.679 121.070 120.500 -0.181 0.000 2.096 517 R HA 0.096 4.435 4.340 -0.000 0.000 0.235 517 R C 2.200 178.444 176.300 -0.093 0.000 1.127 517 R CA 0.698 56.743 56.100 -0.091 0.000 0.968 517 R CB -1.038 29.224 30.300 -0.064 0.000 0.861 517 R HN 0.284 nan 8.270 nan 0.000 0.440 518 L N 0.187 121.204 121.223 -0.343 0.000 2.017 518 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 518 L C 1.772 178.527 176.870 -0.193 0.000 1.073 518 L CA 1.729 56.341 54.840 -0.380 0.000 0.745 518 L CB -0.417 41.204 42.059 -0.729 0.000 0.894 518 L HN 0.200 nan 8.230 nan 0.000 0.432 519 L N -1.138 119.944 121.223 -0.235 0.000 2.083 519 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 519 L C 2.514 179.289 176.870 -0.159 0.000 1.083 519 L CA 1.496 56.206 54.840 -0.216 0.000 0.752 519 L CB -0.566 41.250 42.059 -0.405 0.000 0.899 519 L HN 0.304 nan 8.230 nan 0.000 0.433 520 I N -1.078 119.394 120.570 -0.163 0.000 2.163 520 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 520 I C 2.618 178.645 176.117 -0.151 0.000 1.081 520 I CA 1.164 62.369 61.300 -0.158 0.000 1.353 520 I CB -0.538 37.352 38.000 -0.182 0.000 1.054 520 I HN 0.289 nan 8.210 nan 0.000 0.407 521 H N 0.256 119.266 119.070 -0.100 0.000 2.456 521 H HA -0.067 4.488 4.556 -0.000 0.000 0.296 521 H C 2.108 177.411 175.328 -0.042 0.000 1.079 521 H CA 1.293 57.303 56.048 -0.064 0.000 1.322 521 H CB -0.009 29.714 29.762 -0.065 0.000 1.388 521 H HN 0.389 nan 8.280 nan 0.000 0.538 522 M N -0.822 118.806 119.600 0.046 0.000 2.561 522 M HA 0.092 4.572 4.480 -0.000 0.000 0.238 522 M C 1.354 177.665 176.300 0.019 0.000 1.131 522 M CA 0.608 55.931 55.300 0.037 0.000 1.046 522 M CB 0.716 33.332 32.600 0.026 0.000 1.532 522 M HN 0.346 nan 8.290 nan 0.000 0.497 523 G N 0.970 109.764 108.800 -0.010 0.000 2.148 523 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 523 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 523 G C 0.633 175.546 174.900 0.021 0.000 0.981 523 G CA 0.214 45.310 45.100 -0.007 0.000 0.670 523 G HN 0.494 nan 8.290 nan 0.000 0.528 524 L N -1.379 119.862 121.223 0.030 0.000 2.375 524 L HA 0.459 4.799 4.340 -0.000 0.000 0.215 524 L C 0.975 177.953 176.870 0.180 0.000 1.108 524 L CA 0.353 55.261 54.840 0.112 0.000 0.830 524 L CB 0.076 42.218 42.059 0.139 0.000 0.959 524 L HN 0.297 nan 8.230 nan 0.000 0.457 525 L N 0.978 122.210 121.223 0.016 0.000 2.406 525 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 525 L C -0.093 176.755 176.870 -0.038 0.000 0.980 525 L CA -0.795 54.035 54.840 -0.018 0.000 0.831 525 L CB 1.379 43.215 42.059 -0.371 0.000 1.253 525 L HN 0.069 nan 8.230 nan 0.000 0.406 526 K N 2.644 123.050 120.400 0.011 0.000 2.276 526 K HA 0.637 4.957 4.320 -0.000 0.000 0.259 526 K C -0.407 176.166 176.600 -0.045 0.000 1.001 526 K CA -0.112 56.165 56.287 -0.017 0.000 0.927 526 K CB 0.774 33.277 32.500 0.005 0.000 0.969 526 K HN 0.710 nan 8.250 nan 0.000 0.490 527 S N -0.198 115.467 115.700 -0.058 0.000 2.599 527 S HA 0.156 4.626 4.470 -0.000 0.000 0.287 527 S C 0.544 175.115 174.600 -0.049 0.000 1.105 527 S CA -0.929 57.232 58.200 -0.066 0.000 0.899 527 S CB 1.837 64.977 63.200 -0.099 0.000 1.100 527 S HN 0.865 nan 8.310 nan 0.000 0.482 528 E N 1.015 121.189 120.200 -0.042 0.000 2.017 528 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 528 E C 0.115 176.694 176.600 -0.035 0.000 0.997 528 E CA 1.465 57.847 56.400 -0.031 0.000 0.804 528 E CB -0.156 29.528 29.700 -0.027 0.000 0.757 528 E HN 0.868 nan 8.360 nan 0.000 0.448 529 D N 2.049 122.424 120.400 -0.042 0.000 2.498 529 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 529 D C -0.771 175.495 176.300 -0.057 0.000 1.188 529 D CA 0.041 54.016 54.000 -0.042 0.000 1.028 529 D CB -0.037 40.739 40.800 -0.040 0.000 1.087 529 D HN -0.015 nan 8.370 nan 0.000 0.510 530 K N 2.281 122.652 120.400 -0.048 0.000 2.327 530 K HA -0.086 4.234 4.320 -0.000 0.000 0.254 530 K C 0.272 176.830 176.600 -0.070 0.000 1.251 530 K CA 0.262 56.517 56.287 -0.053 0.000 1.261 530 K CB 0.201 32.679 32.500 -0.036 0.000 0.766 530 K HN 0.483 nan 8.250 nan 0.000 0.510 531 I N 3.525 124.031 120.570 -0.106 0.000 2.460 531 I HA 0.090 4.260 4.170 -0.000 0.000 0.298 531 I C 0.378 176.420 176.117 -0.126 0.000 0.989 531 I CA -1.210 60.001 61.300 -0.149 0.000 1.173 531 I CB 1.624 39.449 38.000 -0.292 0.000 1.338 531 I HN 0.433 nan 8.210 nan 0.000 0.456 532 K N 4.984 125.327 120.400 -0.096 0.000 2.322 532 K HA 0.599 4.919 4.320 -0.000 0.000 0.283 532 K C -0.348 176.219 176.600 -0.055 0.000 1.042 532 K CA -0.337 55.916 56.287 -0.057 0.000 0.958 532 K CB 0.686 33.168 32.500 -0.030 0.000 0.984 532 K HN 0.561 nan 8.250 nan 0.000 0.473 533 A N 4.359 127.158 122.820 -0.034 0.000 2.286 533 A HA 0.500 4.820 4.320 -0.000 0.000 0.286 533 A C 0.278 177.873 177.584 0.018 0.000 1.097 533 A CA -1.147 50.884 52.037 -0.010 0.000 0.821 533 A CB -0.033 18.962 19.000 -0.008 0.000 1.076 533 A HN 0.945 nan 8.150 nan 0.000 0.490 534 I N 0.002 120.597 120.570 0.042 0.000 2.692 534 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 534 I C -1.370 174.768 176.117 0.035 0.000 1.159 534 I CA -1.358 59.967 61.300 0.042 0.000 1.423 534 I CB 0.437 38.473 38.000 0.060 0.000 1.380 534 I HN 0.480 nan 8.210 nan 0.000 0.580 535 P HA -0.084 nan 4.420 nan 0.000 0.223 535 P C 0.525 177.851 177.300 0.044 0.000 1.151 535 P CA 0.760 63.877 63.100 0.029 0.000 0.787 535 P CB 0.319 32.030 31.700 0.019 0.000 0.788 536 S N -0.579 115.155 115.700 0.057 0.000 2.594 536 S HA 0.437 4.907 4.470 -0.000 0.000 0.296 536 S C 0.446 175.103 174.600 0.096 0.000 1.124 536 S CA -0.739 57.510 58.200 0.082 0.000 1.011 536 S CB 0.716 63.972 63.200 0.093 0.000 1.016 536 S HN -0.110 nan 8.310 nan 0.000 0.485 537 L N 3.767 125.054 121.223 0.108 0.000 2.640 537 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 537 L C 1.932 178.871 176.870 0.116 0.000 1.123 537 L CA 0.061 54.961 54.840 0.100 0.000 0.900 537 L CB -0.467 41.642 42.059 0.083 0.000 1.146 537 L HN 0.801 nan 8.230 nan 0.000 0.484 538 H N 1.161 120.272 119.070 0.068 0.000 2.321 538 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 538 H C 2.077 177.448 175.328 0.071 0.000 1.087 538 H CA 1.883 57.980 56.048 0.082 0.000 1.319 538 H CB -0.094 29.737 29.762 0.116 0.000 1.379 538 H HN 0.194 nan 8.280 nan 0.000 0.501 539 G N 0.877 109.705 108.800 0.048 0.000 2.480 539 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 539 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 539 G C -0.452 174.348 174.900 -0.167 0.000 1.200 539 G CA 0.976 46.069 45.100 -0.013 0.000 0.782 539 G HN 0.474 nan 8.290 nan 0.000 0.554 540 P HA -0.089 nan 4.420 nan 0.000 0.215 540 P C 2.178 179.462 177.300 -0.026 0.000 1.153 540 P CA 1.008 64.126 63.100 0.029 0.000 0.853 540 P CB -0.187 31.598 31.700 0.142 0.000 0.788 541 L N -1.674 119.505 121.223 -0.073 0.000 2.046 541 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 541 L C 2.902 179.638 176.870 -0.224 0.000 1.077 541 L CA 1.353 56.130 54.840 -0.104 0.000 0.747 541 L CB -0.773 41.246 42.059 -0.067 0.000 0.896 541 L HN -0.059 nan 8.230 nan 0.000 0.432 542 M N -0.873 118.483 119.600 -0.406 0.000 2.175 542 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 542 M C 2.289 178.248 176.300 -0.569 0.000 1.063 542 M CA 1.438 56.392 55.300 -0.577 0.000 1.119 542 M CB -0.737 31.283 32.600 -0.966 0.000 1.377 542 M HN 0.093 nan 8.290 nan 0.000 0.415 543 V N 0.037 119.633 119.914 -0.529 0.000 2.548 543 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 543 V C 2.436 178.517 176.094 -0.021 0.000 1.055 543 V CA 1.005 63.117 62.300 -0.315 0.000 1.065 543 V CB -0.617 31.015 31.823 -0.317 0.000 0.681 543 V HN 0.374 nan 8.190 nan 0.000 0.462 544 L N 0.319 121.555 121.223 0.023 0.000 2.083 544 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 544 L C 2.461 179.278 176.870 -0.088 0.000 1.083 544 L CA 1.918 56.790 54.840 0.054 0.000 0.752 544 L CB -0.728 41.346 42.059 0.026 0.000 0.899 544 L HN 0.475 nan 8.230 nan 0.000 0.433 545 N N -0.725 117.903 118.700 -0.120 0.000 2.104 545 N HA -0.292 4.448 4.740 -0.000 0.000 0.190 545 N C 1.981 177.420 175.510 -0.117 0.000 1.024 545 N CA 1.484 54.446 53.050 -0.147 0.000 0.853 545 N CB 0.043 38.436 38.487 -0.158 0.000 1.008 545 N HN 0.375 nan 8.380 nan 0.000 0.424 546 H N 0.562 119.548 119.070 -0.141 0.000 2.270 546 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 546 H C 2.131 177.390 175.328 -0.115 0.000 1.077 546 H CA 2.238 58.229 56.048 -0.094 0.000 1.294 546 H CB -0.491 29.241 29.762 -0.051 0.000 1.371 546 H HN -0.019 nan 8.280 nan 0.000 0.491 547 V N 0.185 120.074 119.914 -0.043 0.000 2.231 547 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 547 V C 2.649 178.455 176.094 -0.480 0.000 1.058 547 V CA 1.946 64.184 62.300 -0.103 0.000 1.022 547 V CB -0.866 31.088 31.823 0.218 0.000 0.640 547 V HN 0.407 nan 8.190 nan 0.000 0.445 548 V N -0.116 119.409 119.914 -0.647 0.000 2.688 548 V HA -0.238 3.881 4.120 -0.000 0.000 0.256 548 V C 2.430 178.242 176.094 -0.470 0.000 1.084 548 V CA 1.804 63.532 62.300 -0.954 0.000 1.103 548 V CB -0.980 30.387 31.823 -0.761 0.000 0.688 548 V HN 0.499 nan 8.190 nan 0.000 0.480 549 R N -0.557 119.715 120.500 -0.381 0.000 2.240 549 R HA 0.042 4.381 4.340 -0.000 0.000 0.203 549 R C 0.841 176.960 176.300 -0.302 0.000 1.011 549 R CA 0.134 56.068 56.100 -0.278 0.000 1.007 549 R CB 0.015 30.172 30.300 -0.238 0.000 0.911 549 R HN 0.526 nan 8.270 nan 0.000 0.468 550 Q N 0.573 120.101 119.800 -0.453 0.000 2.396 550 Q HA 0.023 4.363 4.340 -0.000 0.000 0.221 550 Q C 0.565 176.357 176.000 -0.347 0.000 1.025 550 Q CA 0.244 55.745 55.803 -0.504 0.000 0.946 550 Q CB 0.576 28.702 28.738 -1.020 0.000 1.224 550 Q HN 0.030 nan 8.270 nan 0.000 0.539 551 D N 0.185 120.444 120.400 -0.236 0.000 2.271 551 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 551 D C 1.593 177.861 176.300 -0.053 0.000 0.967 551 D CA 0.762 54.702 54.000 -0.101 0.000 0.867 551 D CB 0.098 40.880 40.800 -0.031 0.000 0.960 551 D HN 0.589 nan 8.370 nan 0.000 0.509 552 Y N -0.004 120.313 120.300 0.029 0.000 2.680 552 Y HA 0.091 4.641 4.550 -0.000 0.000 0.303 552 Y C 0.196 176.058 175.900 -0.064 0.000 1.166 552 Y CA -0.656 57.462 58.100 0.029 0.000 1.344 552 Y CB -1.222 37.303 38.460 0.109 0.000 1.002 552 Y HN -0.227 nan 8.280 nan 0.000 0.537 553 F N 5.654 125.416 119.950 -0.313 0.000 2.405 553 F HA 0.513 5.040 4.527 -0.000 0.000 0.355 553 F C -2.425 173.146 175.800 -0.381 0.000 1.121 553 F CA -3.973 53.760 58.000 -0.445 0.000 1.112 553 F CB 0.872 39.652 39.000 -0.367 0.000 1.126 553 F HN -0.124 nan 8.300 nan 0.000 0.481 554 P HA 0.020 nan 4.420 nan 0.000 0.269 554 P C -0.080 176.779 177.300 -0.736 0.000 1.263 554 P CA -0.178 62.476 63.100 -0.742 0.000 0.813 554 P CB 0.776 32.083 31.700 -0.655 0.000 0.868 555 K N 3.226 123.427 120.400 -0.331 0.000 2.228 555 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 555 K C 1.812 178.333 176.600 -0.131 0.000 1.045 555 K CA 1.653 57.859 56.287 -0.135 0.000 0.931 555 K CB -1.197 31.265 32.500 -0.064 0.000 0.727 555 K HN 0.510 nan 8.250 nan 0.000 0.458 556 A N 1.113 123.826 122.820 -0.179 0.000 2.125 556 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 556 A C 2.157 179.677 177.584 -0.106 0.000 1.156 556 A CA 0.884 52.850 52.037 -0.118 0.000 0.671 556 A CB -0.462 18.472 19.000 -0.110 0.000 0.794 556 A HN 0.206 nan 8.150 nan 0.000 0.459 557 L N -1.467 119.641 121.223 -0.192 0.000 2.341 557 L HA -0.011 4.329 4.340 -0.000 0.000 0.214 557 L C 2.936 179.864 176.870 0.096 0.000 1.115 557 L CA 0.484 55.277 54.840 -0.079 0.000 0.820 557 L CB -0.546 41.397 42.059 -0.194 0.000 0.944 557 L HN 0.415 nan 8.230 nan 0.000 0.452 558 A N 1.859 124.765 122.820 0.144 0.000 1.870 558 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 558 A C 0.051 177.669 177.584 0.057 0.000 1.224 558 A CA 2.382 54.523 52.037 0.173 0.000 0.650 558 A CB -2.094 16.978 19.000 0.121 0.000 0.836 558 A HN 0.291 nan 8.150 nan 0.000 0.454 559 P HA -0.148 nan 4.420 nan 0.000 0.218 559 P C 1.537 178.854 177.300 0.028 0.000 1.148 559 P CA 1.224 64.314 63.100 -0.016 0.000 0.822 559 P CB -0.221 31.470 31.700 -0.015 0.000 0.784 560 L N -1.486 119.780 121.223 0.071 0.000 2.056 560 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 560 L C 2.707 179.692 176.870 0.192 0.000 1.078 560 L CA 0.836 55.761 54.840 0.141 0.000 0.749 560 L CB -1.063 41.052 42.059 0.092 0.000 0.901 560 L HN -0.046 nan 8.230 nan 0.000 0.433 561 L N -0.412 120.886 121.223 0.125 0.000 2.027 561 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 561 L C 2.332 179.252 176.870 0.084 0.000 1.074 561 L CA 1.515 56.421 54.840 0.109 0.000 0.745 561 L CB -0.599 41.519 42.059 0.097 0.000 0.898 561 L HN 0.097 nan 8.230 nan 0.000 0.433 562 L N 0.233 121.457 121.223 0.002 0.000 1.997 562 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 562 L C 2.539 179.371 176.870 -0.062 0.000 1.074 562 L CA 2.404 57.181 54.840 -0.105 0.000 0.763 562 L CB -1.284 40.633 42.059 -0.237 0.000 0.890 562 L HN 0.328 nan 8.230 nan 0.000 0.434 563 A N -1.454 121.354 122.820 -0.020 0.000 1.948 563 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 563 A C 1.979 179.445 177.584 -0.197 0.000 1.177 563 A CA 2.227 54.206 52.037 -0.098 0.000 0.636 563 A CB -1.029 17.913 19.000 -0.097 0.000 0.815 563 A HN 0.525 nan 8.150 nan 0.000 0.449 564 F N -1.635 118.299 119.950 -0.028 0.000 2.776 564 F HA 0.137 4.664 4.527 -0.000 0.000 0.300 564 F C 1.897 177.689 175.800 -0.013 0.000 1.116 564 F CA 0.310 58.299 58.000 -0.018 0.000 1.375 564 F CB 0.383 39.371 39.000 -0.020 0.000 1.109 564 F HN 0.012 nan 8.300 nan 0.000 0.585 565 V N -1.658 118.322 119.914 0.109 0.000 2.575 565 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 565 V C 2.123 178.241 176.094 0.039 0.000 1.045 565 V CA 1.850 64.188 62.300 0.063 0.000 1.065 565 V CB -0.211 31.628 31.823 0.028 0.000 0.717 565 V HN 0.263 nan 8.190 nan 0.000 0.467 566 T N -0.187 114.378 114.554 0.018 0.000 3.169 566 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 566 T C 0.801 175.506 174.700 0.008 0.000 1.111 566 T CA -0.059 62.066 62.100 0.043 0.000 1.010 566 T CB -0.469 68.447 68.868 0.080 0.000 0.984 566 T HN 0.321 nan 8.240 nan 0.000 0.537 567 K N 3.243 123.622 120.400 -0.035 0.000 2.412 567 K HA 0.163 4.483 4.320 -0.000 0.000 0.284 567 K C -2.251 174.333 176.600 -0.026 0.000 1.046 567 K CA -1.462 54.779 56.287 -0.077 0.000 0.999 567 K CB 0.616 33.029 32.500 -0.146 0.000 0.941 567 K HN 0.207 nan 8.250 nan 0.000 0.474 568 P HA 0.059 nan 4.420 nan 0.000 0.276 568 P C -0.944 176.352 177.300 -0.006 0.000 1.252 568 P CA -0.255 62.842 63.100 -0.004 0.000 0.802 568 P CB 0.443 32.141 31.700 -0.004 0.000 1.035 569 N N -1.189 117.513 118.700 0.004 0.000 2.716 569 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 569 N C 0.604 176.119 175.510 0.008 0.000 1.033 569 N CA 1.357 54.410 53.050 0.006 0.000 0.727 569 N CB -1.352 37.135 38.487 0.001 0.000 0.950 569 N HN 0.723 nan 8.380 nan 0.000 0.541 570 G N -1.302 107.507 108.800 0.015 0.000 2.705 570 G HA2 0.666 4.626 3.960 -0.000 0.000 0.299 570 G HA3 0.666 4.626 3.960 -0.000 0.000 0.299 570 G C 0.918 175.839 174.900 0.035 0.000 1.315 570 G CA 0.094 45.210 45.100 0.027 0.000 1.045 570 G HN 0.177 nan 8.290 nan 0.000 0.517 571 A N -0.954 121.893 122.820 0.045 0.000 2.019 571 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 571 A C 1.318 178.929 177.584 0.046 0.000 1.164 571 A CA 0.616 52.679 52.037 0.042 0.000 0.644 571 A CB -0.510 18.516 19.000 0.044 0.000 0.805 571 A HN 0.485 nan 8.150 nan 0.000 0.449 572 L N 0.904 122.158 121.223 0.052 0.000 2.462 572 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 572 L C 1.331 178.231 176.870 0.051 0.000 1.166 572 L CA 0.206 55.079 54.840 0.055 0.000 0.880 572 L CB -0.226 41.869 42.059 0.059 0.000 1.142 572 L HN 0.534 nan 8.230 nan 0.000 0.473 573 E N 2.499 122.732 120.200 0.055 0.000 2.165 573 E HA -0.335 4.015 4.350 -0.000 0.000 0.234 573 E C 0.200 176.827 176.600 0.045 0.000 0.823 573 E CA 3.078 59.508 56.400 0.051 0.000 1.059 573 E CB 0.066 29.803 29.700 0.062 0.000 0.874 573 E HN 0.845 nan 8.360 nan 0.000 0.555 574 T N -2.549 112.035 114.554 0.049 0.000 3.345 574 T HA 0.082 4.432 4.350 -0.000 0.000 0.273 574 T C -0.729 174.000 174.700 0.048 0.000 0.853 574 T CA 0.269 62.395 62.100 0.043 0.000 0.812 574 T CB -0.052 68.836 68.868 0.033 0.000 1.246 574 T HN 0.608 nan 8.240 nan 0.000 0.737 575 C N 2.331 121.666 119.300 0.059 0.000 3.086 575 C HA 0.624 5.084 4.460 -0.000 0.000 0.377 575 C C -0.985 174.055 174.990 0.083 0.000 1.083 575 C CA -0.242 58.816 59.018 0.065 0.000 1.337 575 C CB -0.414 27.352 27.740 0.044 0.000 1.694 575 C HN 0.585 nan 8.230 nan 0.000 0.477 576 S N 3.948 119.717 115.700 0.114 0.000 2.618 576 S HA 0.748 5.218 4.470 -0.000 0.000 0.277 576 S C 0.158 174.888 174.600 0.217 0.000 1.138 576 S CA -0.272 58.023 58.200 0.159 0.000 0.844 576 S CB 1.360 64.656 63.200 0.160 0.000 1.127 576 S HN 1.682 nan 8.310 nan 0.000 0.474 577 F N 2.152 122.180 119.950 0.130 0.000 2.095 577 F HA 0.052 4.579 4.527 0.000 0.000 0.298 577 F C 2.427 178.330 175.800 0.172 0.000 1.104 577 F CA 2.092 60.187 58.000 0.158 0.000 1.232 577 F CB -1.056 38.032 39.000 0.146 0.000 0.987 577 F HN 0.827 nan 8.300 nan 0.000 0.475 578 A N 0.885 123.680 122.820 -0.042 0.000 1.892 578 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 578 A C 2.483 179.967 177.584 -0.167 0.000 1.188 578 A CA 2.085 54.010 52.037 -0.187 0.000 0.631 578 A CB -1.019 17.988 19.000 0.012 0.000 0.822 578 A HN 0.518 nan 8.150 nan 0.000 0.447 579 R N -1.604 118.881 120.500 -0.026 0.000 2.092 579 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 579 R C 2.175 178.477 176.300 0.004 0.000 1.119 579 R CA 1.922 58.024 56.100 0.002 0.000 0.970 579 R CB -0.428 29.908 30.300 0.060 0.000 0.864 579 R HN 0.762 nan 8.270 nan 0.000 0.440 580 H N 0.382 119.410 119.070 -0.071 0.000 2.333 580 H HA -0.011 4.545 4.556 -0.000 0.000 0.302 580 H C 1.967 177.233 175.328 -0.103 0.000 1.075 580 H CA 1.969 57.990 56.048 -0.044 0.000 1.348 580 H CB -0.233 29.536 29.762 0.011 0.000 1.393 580 H HN 0.171 nan 8.280 nan 0.000 0.509 581 N N 0.202 118.688 118.700 -0.357 0.000 2.120 581 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 581 N C 2.030 177.363 175.510 -0.295 0.000 1.024 581 N CA 1.172 53.971 53.050 -0.419 0.000 0.852 581 N CB -0.335 37.764 38.487 -0.647 0.000 1.003 581 N HN 0.393 nan 8.380 nan 0.000 0.424 582 L N 1.506 122.581 121.223 -0.246 0.000 1.976 582 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 582 L C 2.285 179.079 176.870 -0.127 0.000 1.071 582 L CA 1.425 56.162 54.840 -0.171 0.000 0.746 582 L CB -1.027 40.950 42.059 -0.138 0.000 0.890 582 L HN 0.165 nan 8.230 nan 0.000 0.432 583 L N -0.698 120.475 121.223 -0.084 0.000 2.043 583 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 583 L C 2.705 179.627 176.870 0.086 0.000 1.075 583 L CA 1.892 56.743 54.840 0.019 0.000 0.752 583 L CB -0.671 41.468 42.059 0.134 0.000 0.891 583 L HN 0.538 nan 8.230 nan 0.000 0.432 584 Q N -0.557 119.197 119.800 -0.077 0.000 2.170 584 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 584 Q C 2.013 177.999 176.000 -0.023 0.000 0.976 584 Q CA 2.026 57.787 55.803 -0.070 0.000 0.858 584 Q CB 0.096 28.678 28.738 -0.260 0.000 0.907 584 Q HN 0.477 nan 8.270 nan 0.000 0.433 585 T N 1.120 115.630 114.554 -0.074 0.000 2.732 585 T HA -0.068 4.282 4.350 -0.000 0.000 0.261 585 T C 1.808 176.473 174.700 -0.059 0.000 1.040 585 T CA 1.055 63.112 62.100 -0.072 0.000 1.145 585 T CB -0.194 68.606 68.868 -0.113 0.000 0.866 585 T HN 0.241 nan 8.240 nan 0.000 0.427 586 L N -0.509 120.659 121.223 -0.091 0.000 2.079 586 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 586 L C 2.365 179.144 176.870 -0.152 0.000 1.081 586 L CA 1.589 56.348 54.840 -0.136 0.000 0.752 586 L CB -0.648 41.291 42.059 -0.200 0.000 0.896 586 L HN 0.306 nan 8.230 nan 0.000 0.433 587 Y N -0.407 119.867 120.300 -0.043 0.000 2.263 587 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 587 Y C 2.740 178.623 175.900 -0.028 0.000 1.130 587 Y CA 1.246 59.327 58.100 -0.031 0.000 1.179 587 Y CB -0.155 38.283 38.460 -0.036 0.000 0.998 587 Y HN 0.248 nan 8.280 nan 0.000 0.532 588 N N 1.281 120.048 118.700 0.112 0.000 2.084 588 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 588 N C 1.038 176.565 175.510 0.027 0.000 1.030 588 N CA 0.636 53.718 53.050 0.053 0.000 0.849 588 N CB -0.436 38.063 38.487 0.019 0.000 1.012 588 N HN 0.327 nan 8.380 nan 0.000 0.423 589 I N 0.000 120.573 120.570 0.005 0.000 2.984 589 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 589 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 589 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 589 I HN 0.000 nan 8.210 nan 0.000 0.494