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 1gxk_1_A DATA FIRST_RESID 501 DATA SEQUENCE RAVRAVFEEK ERFPGLVDVV SNLIEVDEKY SLAVSVLLGG TAQNIVVRNV DATA SEQUENCE DTAKAIVEFL KQNEAGRVTI LPLDLIDGSF NRISGLENER GFVGYAVDLV DATA SEQUENCE KFPSDLEVLG GFLFGNSVVV ETLDDAIRMK KKYRLNTRIA TLDGELISGR DATA SEQUENCE GAITGGRE 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.330 176.300 0.049 0.000 0.893 501 R CA 0.000 56.116 56.100 0.027 0.000 0.921 501 R CB 0.000 30.312 30.300 0.020 0.000 0.687 502 A N 1.506 124.351 122.820 0.043 0.000 2.159 502 A HA -0.112 4.208 4.320 -0.000 0.000 0.222 502 A C 1.970 179.611 177.584 0.095 0.000 1.163 502 A CA 1.995 54.062 52.037 0.049 0.000 0.664 502 A CB -0.649 18.365 19.000 0.023 0.000 0.803 502 A HN 0.159 nan 8.150 nan 0.000 0.470 503 V N -0.511 119.471 119.914 0.114 0.000 2.407 503 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 503 V C 2.600 178.879 176.094 0.309 0.000 1.055 503 V CA 2.328 64.755 62.300 0.212 0.000 1.049 503 V CB -0.739 31.181 31.823 0.162 0.000 0.662 503 V HN 0.609 nan 8.190 nan 0.000 0.455 504 R N 0.353 120.962 120.500 0.180 0.000 2.082 504 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 504 R C 2.488 178.923 176.300 0.225 0.000 1.136 504 R CA 1.723 57.927 56.100 0.174 0.000 0.935 504 R CB -0.852 29.503 30.300 0.092 0.000 0.842 504 R HN 0.513 nan 8.270 nan 0.000 0.430 505 A N 0.629 123.565 122.820 0.194 0.000 1.917 505 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 505 A C 2.403 180.204 177.584 0.362 0.000 1.182 505 A CA 1.850 54.035 52.037 0.248 0.000 0.633 505 A CB -0.797 18.312 19.000 0.183 0.000 0.819 505 A HN 0.168 nan 8.150 nan 0.000 0.448 506 V N -1.688 118.405 119.914 0.298 0.000 2.407 506 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 506 V C 2.268 178.346 176.094 -0.026 0.000 1.055 506 V CA 2.085 64.454 62.300 0.116 0.000 1.049 506 V CB -0.776 30.993 31.823 -0.090 0.000 0.662 506 V HN 0.584 nan 8.190 nan 0.000 0.455 507 F N 0.744 120.730 119.950 0.059 0.000 2.270 507 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 507 F C 2.231 178.077 175.800 0.077 0.000 1.087 507 F CA 1.158 59.192 58.000 0.055 0.000 1.365 507 F CB -0.292 38.728 39.000 0.032 0.000 1.056 507 F HN 0.299 nan 8.300 nan 0.000 0.506 508 E N 0.745 121.102 120.200 0.262 0.000 2.405 508 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 508 E C -0.082 176.597 176.600 0.133 0.000 1.149 508 E CA 0.669 57.174 56.400 0.175 0.000 0.933 508 E CB -0.591 29.201 29.700 0.154 0.000 1.028 508 E HN 0.512 nan 8.360 nan 0.000 0.487 509 E N 0.621 120.890 120.200 0.114 0.000 3.042 509 E HA -0.016 4.334 4.350 -0.000 0.000 0.144 509 E C 0.403 177.003 176.600 0.001 0.000 0.893 509 E CA -0.070 56.343 56.400 0.020 0.000 1.422 509 E CB 0.378 30.068 29.700 -0.017 0.000 0.997 509 E HN 0.306 nan 8.360 nan 0.000 0.420 510 K N 1.012 121.448 120.400 0.060 0.000 2.228 510 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 510 K C 1.219 177.809 176.600 -0.017 0.000 1.045 510 K CA 1.380 57.701 56.287 0.057 0.000 0.931 510 K CB -0.018 32.496 32.500 0.024 0.000 0.727 510 K HN 0.010 nan 8.250 nan 0.000 0.458 511 E N 1.825 121.970 120.200 -0.090 0.000 2.077 511 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 511 E C 2.006 178.435 176.600 -0.286 0.000 0.989 511 E CA 1.118 57.434 56.400 -0.140 0.000 0.800 511 E CB -0.395 29.234 29.700 -0.118 0.000 0.746 511 E HN 0.468 nan 8.360 nan 0.000 0.452 512 R N 0.043 120.228 120.500 -0.526 0.000 2.200 512 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 512 R C 0.181 175.791 176.300 -1.149 0.000 1.127 512 R CA 0.668 56.194 56.100 -0.956 0.000 0.989 512 R CB -0.219 29.178 30.300 -1.505 0.000 0.869 512 R HN 0.122 nan 8.270 nan 0.000 0.459 513 F N 0.459 120.282 119.950 -0.211 0.000 2.434 513 F HA 0.291 4.818 4.527 0.000 0.000 0.355 513 F C -1.467 174.245 175.800 -0.146 0.000 1.115 513 F CA -2.724 55.166 58.000 -0.185 0.000 1.010 513 F CB 1.522 40.383 39.000 -0.232 0.000 1.234 513 F HN -0.229 nan 8.300 nan 0.000 0.439 514 P HA -0.076 nan 4.420 nan 0.000 0.213 514 P C 1.665 178.962 177.300 -0.006 0.000 1.170 514 P CA 1.527 64.617 63.100 -0.017 0.000 0.889 514 P CB 0.145 31.826 31.700 -0.031 0.000 0.782 515 G N 0.206 109.005 108.800 -0.002 0.000 2.615 515 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 515 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 515 G C 0.757 175.638 174.900 -0.031 0.000 1.135 515 G CA -0.185 44.905 45.100 -0.016 0.000 0.772 515 G HN 0.210 nan 8.290 nan 0.000 0.542 516 L N 0.179 121.380 121.223 -0.036 0.000 2.554 516 L HA 0.164 4.504 4.340 -0.000 0.000 0.293 516 L C 1.115 177.958 176.870 -0.046 0.000 1.252 516 L CA 0.574 55.361 54.840 -0.089 0.000 0.862 516 L CB 1.217 43.187 42.059 -0.149 0.000 1.113 516 L HN -0.029 nan 8.230 nan 0.000 0.510 517 V N 1.103 121.000 119.914 -0.028 0.000 3.914 517 V HA 0.448 4.568 4.120 -0.000 0.000 0.187 517 V C -0.145 176.028 176.094 0.132 0.000 1.258 517 V CA 0.245 62.565 62.300 0.033 0.000 1.298 517 V CB 0.477 32.301 31.823 0.003 0.000 1.453 517 V HN 0.893 nan 8.190 nan 0.000 0.553 518 D N -0.998 119.512 120.400 0.182 0.000 2.926 518 D HA 0.196 4.836 4.640 -0.000 0.000 0.272 518 D C -1.287 175.153 176.300 0.234 0.000 1.172 518 D CA 0.118 54.292 54.000 0.291 0.000 0.731 518 D CB 2.237 43.124 40.800 0.144 0.000 1.282 518 D HN 0.241 nan 8.370 nan 0.000 0.430 519 V N -0.009 120.012 119.914 0.177 0.000 2.881 519 V HA 0.328 4.448 4.120 -0.000 0.000 0.303 519 V C 1.757 177.888 176.094 0.062 0.000 1.070 519 V CA -0.454 61.905 62.300 0.099 0.000 1.074 519 V CB 0.912 32.738 31.823 0.005 0.000 1.012 519 V HN 0.475 nan 8.190 nan 0.000 0.482 520 V N 3.200 123.150 119.914 0.060 0.000 2.214 520 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 520 V C 2.959 179.121 176.094 0.113 0.000 1.051 520 V CA 3.109 65.460 62.300 0.084 0.000 1.003 520 V CB -1.443 30.428 31.823 0.081 0.000 0.635 520 V HN 1.317 nan 8.190 nan 0.000 0.447 521 S N 1.044 116.793 115.700 0.082 0.000 2.409 521 S HA -0.396 4.074 4.470 -0.000 0.000 0.237 521 S C 1.662 176.301 174.600 0.064 0.000 1.060 521 S CA 2.461 60.704 58.200 0.071 0.000 1.052 521 S CB -0.981 62.240 63.200 0.034 0.000 0.871 521 S HN 0.650 nan 8.310 nan 0.000 0.465 522 N N 2.472 121.198 118.700 0.043 0.000 2.062 522 N HA 0.051 4.791 4.740 -0.000 0.000 0.191 522 N C 1.132 176.687 175.510 0.075 0.000 1.042 522 N CA 1.498 54.567 53.050 0.032 0.000 0.845 522 N CB -0.688 37.796 38.487 -0.006 0.000 1.024 522 N HN 0.643 nan 8.380 nan 0.000 0.424 523 L N -0.407 120.882 121.223 0.110 0.000 2.873 523 L HA 0.432 4.772 4.340 -0.000 0.000 0.252 523 L C 0.012 177.064 176.870 0.304 0.000 1.266 523 L CA 0.555 55.493 54.840 0.163 0.000 1.111 523 L CB -0.801 41.339 42.059 0.134 0.000 1.440 523 L HN 0.101 nan 8.230 nan 0.000 0.427 524 I N -0.110 120.600 120.570 0.233 0.000 2.722 524 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 524 I C -1.321 174.804 176.117 0.013 0.000 1.161 524 I CA -0.553 60.855 61.300 0.180 0.000 1.032 524 I CB 2.284 40.459 38.000 0.291 0.000 1.244 524 I HN 0.101 nan 8.210 nan 0.000 0.421 525 E N 6.117 126.250 120.200 -0.111 0.000 2.185 525 E HA 0.473 4.823 4.350 -0.000 0.000 0.261 525 E C -1.232 175.300 176.600 -0.113 0.000 0.879 525 E CA -0.439 55.912 56.400 -0.081 0.000 0.756 525 E CB 2.517 32.178 29.700 -0.065 0.000 1.152 525 E HN 0.305 nan 8.360 nan 0.000 0.416 526 V N 2.851 122.731 119.914 -0.058 0.000 2.444 526 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 526 V C -0.851 175.236 176.094 -0.011 0.000 1.022 526 V CA -0.903 61.370 62.300 -0.044 0.000 0.850 526 V CB 1.754 33.568 31.823 -0.015 0.000 0.992 526 V HN 0.684 nan 8.190 nan 0.000 0.426 527 D N 4.588 124.997 120.400 0.015 0.000 2.455 527 D HA -0.068 4.572 4.640 -0.000 0.000 0.265 527 D C 1.254 177.547 176.300 -0.011 0.000 1.284 527 D CA 0.715 54.733 54.000 0.030 0.000 0.944 527 D CB 1.159 42.043 40.800 0.140 0.000 1.121 527 D HN 0.812 nan 8.370 nan 0.000 0.525 528 E N 3.774 123.942 120.200 -0.054 0.000 2.236 528 E HA -0.313 4.037 4.350 -0.000 0.000 0.205 528 E C 1.448 177.960 176.600 -0.148 0.000 1.028 528 E CA 1.719 58.073 56.400 -0.077 0.000 0.827 528 E CB 0.073 29.729 29.700 -0.074 0.000 0.735 528 E HN 0.428 nan 8.360 nan 0.000 0.470 529 K N -0.420 119.803 120.400 -0.296 0.000 1.980 529 K HA -0.200 4.120 4.320 -0.000 0.000 0.223 529 K C 0.954 177.281 176.600 -0.455 0.000 1.052 529 K CA 2.134 58.089 56.287 -0.552 0.000 0.974 529 K CB -0.563 31.228 32.500 -1.182 0.000 0.734 529 K HN 0.339 nan 8.250 nan 0.000 0.447 530 Y N 0.364 120.622 120.300 -0.070 0.000 2.801 530 Y HA 0.369 4.919 4.550 -0.000 0.000 0.340 530 Y C 1.691 177.548 175.900 -0.072 0.000 1.088 530 Y CA -0.234 57.819 58.100 -0.079 0.000 1.444 530 Y CB -0.478 37.918 38.460 -0.107 0.000 1.251 530 Y HN 0.056 nan 8.280 nan 0.000 0.522 531 S N 1.033 116.762 115.700 0.048 0.000 2.353 531 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 531 S C 2.094 176.714 174.600 0.033 0.000 1.035 531 S CA 1.631 59.851 58.200 0.033 0.000 1.025 531 S CB -0.320 62.878 63.200 -0.002 0.000 0.902 531 S HN 0.760 nan 8.310 nan 0.000 0.440 532 L N 0.964 122.199 121.223 0.020 0.000 2.043 532 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 532 L C 2.522 179.405 176.870 0.021 0.000 1.075 532 L CA 1.740 56.590 54.840 0.016 0.000 0.752 532 L CB -0.729 41.333 42.059 0.005 0.000 0.891 532 L HN 0.448 nan 8.230 nan 0.000 0.432 533 A N -0.643 122.193 122.820 0.027 0.000 1.845 533 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 533 A C 2.176 179.766 177.584 0.011 0.000 1.195 533 A CA 2.093 54.135 52.037 0.009 0.000 0.616 533 A CB -1.146 17.854 19.000 0.000 0.000 0.832 533 A HN 0.313 nan 8.150 nan 0.000 0.443 534 V N -0.031 119.892 119.914 0.015 0.000 2.324 534 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 534 V C 2.824 178.977 176.094 0.099 0.000 1.060 534 V CA 2.420 64.745 62.300 0.041 0.000 1.042 534 V CB -1.032 30.806 31.823 0.026 0.000 0.650 534 V HN 0.701 nan 8.190 nan 0.000 0.450 535 S N 0.257 115.996 115.700 0.066 0.000 2.359 535 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 535 S C 2.125 176.756 174.600 0.052 0.000 1.039 535 S CA 2.273 60.509 58.200 0.060 0.000 1.042 535 S CB -0.429 62.793 63.200 0.037 0.000 0.915 535 S HN 0.611 nan 8.310 nan 0.000 0.439 536 V N 0.334 120.270 119.914 0.037 0.000 2.515 536 V HA 0.032 4.152 4.120 -0.000 0.000 0.250 536 V C 2.236 178.352 176.094 0.036 0.000 1.058 536 V CA 1.890 64.206 62.300 0.027 0.000 1.064 536 V CB -0.842 30.989 31.823 0.014 0.000 0.675 536 V HN 0.555 nan 8.190 nan 0.000 0.461 537 L N -0.876 120.382 121.223 0.058 0.000 2.083 537 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 537 L C 2.571 179.496 176.870 0.091 0.000 1.083 537 L CA 1.721 56.612 54.840 0.086 0.000 0.752 537 L CB -0.154 41.985 42.059 0.134 0.000 0.899 537 L HN 0.341 nan 8.230 nan 0.000 0.433 538 L N -1.153 120.134 121.223 0.106 0.000 2.007 538 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 538 L C 1.611 178.482 176.870 0.001 0.000 1.073 538 L CA 0.938 55.803 54.840 0.041 0.000 0.744 538 L CB -1.017 41.088 42.059 0.076 0.000 0.898 538 L HN 0.524 nan 8.230 nan 0.000 0.435 539 G N -0.699 108.112 108.800 0.018 0.000 2.512 539 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 539 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 539 G C 0.757 175.661 174.900 0.007 0.000 1.199 539 G CA -0.063 45.041 45.100 0.007 0.000 0.941 539 G HN 0.403 nan 8.290 nan 0.000 0.569 540 G N -0.485 108.317 108.800 0.002 0.000 2.448 540 G HA2 0.095 4.055 3.960 -0.000 0.000 0.219 540 G HA3 0.095 4.055 3.960 -0.000 0.000 0.219 540 G C 2.047 176.954 174.900 0.011 0.000 1.127 540 G CA 2.648 47.752 45.100 0.007 0.000 0.766 540 G HN 2.179 nan 8.290 nan 0.000 0.552 541 T N -1.059 113.496 114.554 0.002 0.000 3.093 541 T HA 0.127 4.477 4.350 -0.000 0.000 0.270 541 T C 2.202 176.917 174.700 0.024 0.000 1.170 541 T CA 1.447 63.552 62.100 0.009 0.000 1.072 541 T CB -0.245 68.602 68.868 -0.036 0.000 0.863 541 T HN 0.350 nan 8.240 nan 0.000 0.562 542 A N 0.748 123.585 122.820 0.027 0.000 2.168 542 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 542 A C 2.074 179.680 177.584 0.036 0.000 1.152 542 A CA 0.614 52.675 52.037 0.041 0.000 0.716 542 A CB -0.242 18.780 19.000 0.038 0.000 0.794 542 A HN 0.683 nan 8.150 nan 0.000 0.465 543 Q N -0.106 119.713 119.800 0.031 0.000 2.157 543 Q HA 0.152 4.492 4.340 -0.000 0.000 0.229 543 Q C -0.747 175.280 176.000 0.045 0.000 0.827 543 Q CA -0.317 55.505 55.803 0.031 0.000 1.055 543 Q CB 0.258 29.010 28.738 0.024 0.000 1.157 543 Q HN 0.644 nan 8.270 nan 0.000 0.482 544 N N 1.438 120.166 118.700 0.046 0.000 2.513 544 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 544 N C -0.525 175.013 175.510 0.047 0.000 1.180 544 N CA 0.052 53.129 53.050 0.044 0.000 0.948 544 N CB 0.916 39.435 38.487 0.055 0.000 1.083 544 N HN 0.103 nan 8.380 nan 0.000 0.455 545 I N 2.420 123.013 120.570 0.037 0.000 2.371 545 I HA 0.134 4.303 4.170 -0.000 0.000 0.290 545 I C -0.057 176.045 176.117 -0.025 0.000 1.028 545 I CA -0.710 60.618 61.300 0.047 0.000 1.345 545 I CB 1.129 39.137 38.000 0.013 0.000 1.407 545 I HN 0.107 nan 8.210 nan 0.000 0.501 546 V N 7.376 127.280 119.914 -0.016 0.000 2.364 546 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 546 V C 0.234 176.282 176.094 -0.077 0.000 1.036 546 V CA -0.559 61.697 62.300 -0.074 0.000 0.880 546 V CB 1.273 33.051 31.823 -0.075 0.000 0.991 546 V HN 0.577 nan 8.190 nan 0.000 0.460 547 V N 3.619 123.471 119.914 -0.104 0.000 3.019 547 V HA 0.646 4.766 4.120 -0.000 0.000 0.317 547 V C 0.913 176.956 176.094 -0.085 0.000 1.094 547 V CA -0.824 61.420 62.300 -0.094 0.000 1.000 547 V CB 2.148 33.911 31.823 -0.101 0.000 1.060 547 V HN 0.647 nan 8.190 nan 0.000 0.443 548 R N 1.650 122.113 120.500 -0.063 0.000 2.062 548 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 548 R C 0.348 176.615 176.300 -0.054 0.000 1.125 548 R CA 1.402 57.468 56.100 -0.056 0.000 0.966 548 R CB -0.281 29.996 30.300 -0.038 0.000 0.861 548 R HN 0.997 nan 8.270 nan 0.000 0.433 549 N N -1.703 116.970 118.700 -0.045 0.000 2.362 549 N HA 0.127 4.867 4.740 -0.000 0.000 0.299 549 N C 0.677 176.165 175.510 -0.037 0.000 1.170 549 N CA -0.565 52.462 53.050 -0.037 0.000 0.825 549 N CB 1.484 39.957 38.487 -0.024 0.000 1.299 549 N HN -0.354 nan 8.380 nan 0.000 0.502 550 V N 0.456 120.350 119.914 -0.033 0.000 2.427 550 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 550 V C 1.394 177.481 176.094 -0.013 0.000 1.051 550 V CA 1.749 64.032 62.300 -0.028 0.000 1.048 550 V CB -0.757 31.052 31.823 -0.023 0.000 0.666 550 V HN 0.744 nan 8.190 nan 0.000 0.456 551 D N 0.183 120.579 120.400 -0.006 0.000 2.133 551 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 551 D C 2.150 178.466 176.300 0.026 0.000 0.997 551 D CA 2.093 56.097 54.000 0.008 0.000 0.840 551 D CB -0.192 40.610 40.800 0.004 0.000 0.947 551 D HN 0.421 nan 8.370 nan 0.000 0.452 552 T N 1.057 115.625 114.554 0.024 0.000 2.833 552 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 552 T C 2.075 176.795 174.700 0.034 0.000 1.054 552 T CA 1.210 63.347 62.100 0.062 0.000 1.135 552 T CB -0.142 68.745 68.868 0.033 0.000 0.869 552 T HN 0.203 nan 8.240 nan 0.000 0.466 553 A N 2.166 124.978 122.820 -0.014 0.000 1.873 553 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 553 A C 2.238 179.819 177.584 -0.005 0.000 1.186 553 A CA 1.353 53.365 52.037 -0.041 0.000 0.616 553 A CB -0.376 18.596 19.000 -0.046 0.000 0.823 553 A HN 0.461 nan 8.150 nan 0.000 0.442 554 K N -0.020 120.390 120.400 0.018 0.000 2.147 554 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 554 K C 2.228 178.876 176.600 0.081 0.000 1.049 554 K CA 1.022 57.331 56.287 0.037 0.000 0.936 554 K CB -0.357 32.161 32.500 0.030 0.000 0.722 554 K HN 0.442 nan 8.250 nan 0.000 0.446 555 A N 2.024 124.914 122.820 0.117 0.000 1.877 555 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 555 A C 2.187 179.975 177.584 0.340 0.000 1.186 555 A CA 1.232 53.401 52.037 0.221 0.000 0.620 555 A CB -0.582 18.584 19.000 0.277 0.000 0.822 555 A HN 0.155 nan 8.150 nan 0.000 0.443 556 I N -0.425 120.255 120.570 0.183 0.000 2.163 556 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 556 I C 2.386 178.588 176.117 0.141 0.000 1.085 556 I CA 1.293 62.605 61.300 0.021 0.000 1.347 556 I CB -0.535 37.276 38.000 -0.315 0.000 1.044 556 I HN 0.154 nan 8.210 nan 0.000 0.408 557 V N 0.569 120.523 119.914 0.067 0.000 2.252 557 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 557 V C 2.601 178.740 176.094 0.075 0.000 1.056 557 V CA 1.920 64.249 62.300 0.048 0.000 1.022 557 V CB -0.619 31.220 31.823 0.028 0.000 0.641 557 V HN 0.416 nan 8.190 nan 0.000 0.445 558 E N -0.643 119.626 120.200 0.115 0.000 2.106 558 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 558 E C 1.993 178.692 176.600 0.165 0.000 0.984 558 E CA 1.270 57.739 56.400 0.115 0.000 0.806 558 E CB -0.335 29.433 29.700 0.115 0.000 0.750 558 E HN 0.620 nan 8.360 nan 0.000 0.458 559 F N 1.435 121.447 119.950 0.102 0.000 2.069 559 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 559 F C 2.137 177.985 175.800 0.080 0.000 1.113 559 F CA 1.334 59.414 58.000 0.134 0.000 1.214 559 F CB -0.604 38.583 39.000 0.311 0.000 0.978 559 F HN -0.066 nan 8.300 nan 0.000 0.474 560 L N 0.187 121.294 121.223 -0.193 0.000 2.046 560 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 560 L C 2.525 179.276 176.870 -0.198 0.000 1.077 560 L CA 1.698 56.353 54.840 -0.308 0.000 0.747 560 L CB -0.796 41.194 42.059 -0.115 0.000 0.896 560 L HN 0.120 nan 8.230 nan 0.000 0.432 561 K N -0.281 120.066 120.400 -0.089 0.000 2.074 561 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 561 K C 2.145 178.702 176.600 -0.071 0.000 1.048 561 K CA 1.604 57.856 56.287 -0.057 0.000 0.926 561 K CB -0.152 32.339 32.500 -0.015 0.000 0.713 561 K HN 0.416 nan 8.250 nan 0.000 0.444 562 Q N 0.609 120.361 119.800 -0.079 0.000 1.916 562 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 562 Q C 1.794 177.726 176.000 -0.113 0.000 0.983 562 Q CA 1.715 57.478 55.803 -0.068 0.000 0.846 562 Q CB -0.253 28.470 28.738 -0.025 0.000 0.909 562 Q HN 0.296 nan 8.270 nan 0.000 0.427 563 N N 0.840 119.411 118.700 -0.215 0.000 2.513 563 N HA -0.122 4.618 4.740 -0.000 0.000 0.187 563 N C -0.513 174.897 175.510 -0.166 0.000 1.056 563 N CA 0.815 53.736 53.050 -0.215 0.000 0.907 563 N CB -0.038 38.220 38.487 -0.382 0.000 0.954 563 N HN 0.248 nan 8.380 nan 0.000 0.445 564 E N -2.059 118.047 120.200 -0.157 0.000 2.805 564 E HA -0.308 4.042 4.350 -0.000 0.000 0.266 564 E C 0.444 176.982 176.600 -0.103 0.000 1.092 564 E CA 0.312 56.649 56.400 -0.105 0.000 0.781 564 E CB -1.392 28.268 29.700 -0.067 0.000 1.379 564 E HN 0.542 nan 8.360 nan 0.000 0.433 565 A N 0.331 123.061 122.820 -0.151 0.000 2.259 565 A HA 0.274 4.594 4.320 -0.000 0.000 0.212 565 A C 1.223 178.769 177.584 -0.063 0.000 1.178 565 A CA 1.574 53.546 52.037 -0.107 0.000 0.734 565 A CB -0.147 18.766 19.000 -0.145 0.000 0.774 565 A HN 0.902 nan 8.150 nan 0.000 0.481 566 G N -1.732 107.031 108.800 -0.063 0.000 2.384 566 G HA2 0.076 4.036 3.960 -0.000 0.000 0.668 566 G HA3 0.076 4.036 3.960 -0.000 0.000 0.668 566 G C -0.674 174.206 174.900 -0.033 0.000 1.280 566 G CA -0.675 44.404 45.100 -0.036 0.000 0.992 566 G HN 0.497 nan 8.290 nan 0.000 0.512 567 R N -1.014 119.476 120.500 -0.018 0.000 2.720 567 R HA 0.824 5.164 4.340 -0.000 0.000 0.272 567 R C 0.203 176.501 176.300 -0.003 0.000 0.991 567 R CA -0.308 55.785 56.100 -0.012 0.000 1.010 567 R CB 1.991 32.286 30.300 -0.008 0.000 1.141 567 R HN 1.427 nan 8.270 nan 0.000 0.494 568 V N -2.535 117.378 119.914 -0.003 0.000 3.226 568 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 568 V C -0.873 175.222 176.094 0.001 0.000 1.336 568 V CA -0.776 61.526 62.300 0.003 0.000 1.066 568 V CB 2.310 34.133 31.823 0.001 0.000 1.087 568 V HN 0.686 nan 8.190 nan 0.000 0.451 569 T N 2.295 116.852 114.554 0.006 0.000 2.812 569 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 569 T C -0.543 174.153 174.700 -0.007 0.000 0.990 569 T CA -0.111 61.993 62.100 0.007 0.000 0.960 569 T CB 1.051 69.934 68.868 0.025 0.000 0.948 569 T HN 0.671 nan 8.240 nan 0.000 0.438 570 I N 3.197 123.751 120.570 -0.027 0.000 2.493 570 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 570 I C -0.473 175.593 176.117 -0.085 0.000 0.998 570 I CA -1.001 60.264 61.300 -0.059 0.000 1.137 570 I CB 1.814 39.767 38.000 -0.078 0.000 1.310 570 I HN 0.352 nan 8.210 nan 0.000 0.445 571 L N 7.226 128.372 121.223 -0.129 0.000 2.387 571 L HA 0.369 4.709 4.340 -0.000 0.000 0.259 571 L C -2.364 174.367 176.870 -0.232 0.000 1.050 571 L CA -1.694 53.003 54.840 -0.238 0.000 0.922 571 L CB 0.653 42.518 42.059 -0.324 0.000 1.280 571 L HN 0.259 nan 8.230 nan 0.000 0.449 572 P HA 0.076 nan 4.420 nan 0.000 0.269 572 P C 0.915 178.109 177.300 -0.177 0.000 1.252 572 P CA -0.159 62.853 63.100 -0.148 0.000 0.780 572 P CB 1.209 32.846 31.700 -0.105 0.000 0.829 573 L N 2.523 123.650 121.223 -0.159 0.000 2.349 573 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 573 L C 1.792 178.596 176.870 -0.110 0.000 1.130 573 L CA 1.439 56.187 54.840 -0.152 0.000 0.791 573 L CB -0.734 41.256 42.059 -0.116 0.000 0.918 573 L HN 0.388 nan 8.230 nan 0.000 0.444 574 D N -0.965 119.382 120.400 -0.089 0.000 2.339 574 D HA -0.063 4.577 4.640 -0.000 0.000 0.217 574 D C 1.723 177.989 176.300 -0.056 0.000 1.050 574 D CA 0.228 54.192 54.000 -0.060 0.000 0.856 574 D CB 0.520 41.292 40.800 -0.046 0.000 0.922 574 D HN 0.313 nan 8.370 nan 0.000 0.518 575 L N 0.458 121.635 121.223 -0.077 0.000 2.730 575 L HA 0.314 4.654 4.340 -0.000 0.000 0.236 575 L C 0.515 177.347 176.870 -0.062 0.000 1.061 575 L CA -0.246 54.559 54.840 -0.058 0.000 0.898 575 L CB -0.008 42.017 42.059 -0.055 0.000 1.270 575 L HN 0.034 nan 8.230 nan 0.000 0.500 576 I N -0.331 120.159 120.570 -0.134 0.000 2.993 576 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 576 I C -0.423 175.680 176.117 -0.023 0.000 1.215 576 I CA -0.020 61.184 61.300 -0.161 0.000 1.393 576 I CB 0.148 37.828 38.000 -0.532 0.000 1.371 576 I HN 0.113 nan 8.210 nan 0.000 0.602 577 D N 3.439 123.914 120.400 0.126 0.000 2.344 577 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 577 D C 0.429 176.876 176.300 0.246 0.000 1.064 577 D CA -0.539 53.554 54.000 0.155 0.000 0.829 577 D CB 1.803 42.688 40.800 0.141 0.000 1.129 577 D HN 0.776 nan 8.370 nan 0.000 0.506 578 G N 1.964 110.881 108.800 0.194 0.000 3.393 578 G HA2 0.123 4.083 3.960 -0.000 0.000 0.255 578 G HA3 0.123 4.083 3.960 -0.000 0.000 0.255 578 G C 0.448 175.522 174.900 0.289 0.000 1.097 578 G CA -0.107 45.138 45.100 0.241 0.000 0.780 578 G HN 0.475 nan 8.290 nan 0.000 0.540 579 S N 0.440 116.277 115.700 0.229 0.000 2.593 579 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 579 S C -0.370 174.430 174.600 0.332 0.000 1.334 579 S CA -0.391 57.936 58.200 0.211 0.000 1.015 579 S CB 0.923 64.183 63.200 0.101 0.000 0.912 579 S HN 1.070 nan 8.310 nan 0.000 0.541 580 F N -1.466 118.512 119.950 0.046 0.000 2.793 580 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 580 F C -2.215 173.600 175.800 0.025 0.000 1.147 580 F CA -1.227 56.800 58.000 0.046 0.000 0.930 580 F CB 0.604 39.644 39.000 0.066 0.000 1.277 580 F HN 0.526 nan 8.300 nan 0.000 0.443 581 N N 1.430 120.094 118.700 -0.061 0.000 2.371 581 N HA 0.526 5.266 4.740 -0.000 0.000 0.291 581 N C -1.386 174.145 175.510 0.034 0.000 1.053 581 N CA -1.009 51.938 53.050 -0.171 0.000 0.870 581 N CB 2.281 40.714 38.487 -0.090 0.000 1.503 581 N HN 0.610 nan 8.380 nan 0.000 0.485 582 R N 0.934 121.398 120.500 -0.061 0.000 2.774 582 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 582 R C -0.126 176.225 176.300 0.085 0.000 1.068 582 R CA -0.093 55.999 56.100 -0.014 0.000 1.180 582 R CB 0.630 30.750 30.300 -0.301 0.000 1.077 582 R HN 0.494 nan 8.270 nan 0.000 0.513 583 I N 0.769 121.456 120.570 0.196 0.000 2.382 583 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 583 I C -0.271 175.891 176.117 0.075 0.000 1.002 583 I CA -0.515 60.853 61.300 0.115 0.000 1.135 583 I CB 1.994 40.038 38.000 0.073 0.000 1.288 583 I HN 0.498 nan 8.210 nan 0.000 0.448 584 S N 4.509 120.245 115.700 0.060 0.000 2.515 584 S HA 0.327 4.797 4.470 -0.000 0.000 0.285 584 S C 1.082 175.724 174.600 0.071 0.000 1.265 584 S CA 0.799 59.024 58.200 0.042 0.000 1.079 584 S CB 0.704 63.926 63.200 0.036 0.000 0.877 584 S HN 1.122 nan 8.310 nan 0.000 0.493 585 G N 2.342 111.149 108.800 0.012 0.000 2.339 585 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 585 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 585 G C 0.743 175.594 174.900 -0.082 0.000 1.015 585 G CA 0.012 45.141 45.100 0.048 0.000 0.635 585 G HN 0.575 nan 8.290 nan 0.000 0.499 586 L N 1.971 123.010 121.223 -0.306 0.000 2.127 586 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 586 L C 3.047 179.327 176.870 -0.983 0.000 1.089 586 L CA 2.053 56.535 54.840 -0.598 0.000 0.757 586 L CB -0.379 41.335 42.059 -0.576 0.000 0.899 586 L HN 0.631 nan 8.230 nan 0.000 0.434 587 E N -0.054 119.527 120.200 -1.032 0.000 2.204 587 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 587 E C 0.961 177.228 176.600 -0.555 0.000 0.990 587 E CA 1.221 56.869 56.400 -1.253 0.000 0.821 587 E CB -0.511 28.889 29.700 -0.500 0.000 0.750 587 E HN 0.593 nan 8.360 nan 0.000 0.477 588 N N 1.019 119.539 118.700 -0.301 0.000 2.336 588 N HA 0.022 4.762 4.740 -0.000 0.000 0.189 588 N C 0.143 175.626 175.510 -0.045 0.000 1.113 588 N CA 0.138 53.123 53.050 -0.109 0.000 0.858 588 N CB 0.375 38.830 38.487 -0.053 0.000 0.970 588 N HN 0.155 nan 8.380 nan 0.000 0.471 589 E N 1.400 121.555 120.200 -0.074 0.000 2.392 589 E HA 0.120 4.470 4.350 -0.000 0.000 0.259 589 E C 0.385 177.036 176.600 0.085 0.000 1.108 589 E CA -0.134 56.291 56.400 0.042 0.000 0.916 589 E CB 0.916 30.650 29.700 0.055 0.000 0.989 589 E HN -0.042 nan 8.360 nan 0.000 0.432 590 R N 0.164 120.717 120.500 0.088 0.000 2.265 590 R HA 0.383 4.723 4.340 -0.000 0.000 0.314 590 R C 1.084 177.437 176.300 0.089 0.000 1.053 590 R CA 0.198 56.347 56.100 0.081 0.000 0.931 590 R CB 0.282 30.616 30.300 0.057 0.000 1.024 590 R HN 0.826 nan 8.270 nan 0.000 0.457 591 G N 2.302 111.154 108.800 0.086 0.000 2.254 591 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 591 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 591 G C 0.124 175.055 174.900 0.052 0.000 1.003 591 G CA -0.129 45.004 45.100 0.054 0.000 0.622 591 G HN 0.545 nan 8.290 nan 0.000 0.507 592 F N 2.038 121.957 119.950 -0.051 0.000 2.604 592 F HA 0.332 4.859 4.527 -0.000 0.000 0.393 592 F C 1.384 177.133 175.800 -0.084 0.000 1.043 592 F CA 1.189 59.134 58.000 -0.091 0.000 1.227 592 F CB 0.829 39.770 39.000 -0.098 0.000 1.016 592 F HN -0.000 nan 8.300 nan 0.000 0.556 593 V N 4.714 124.106 119.914 -0.869 0.000 2.721 593 V HA 0.547 4.667 4.120 -0.000 0.000 0.236 593 V C 1.110 176.582 176.094 -1.036 0.000 1.116 593 V CA 0.665 62.565 62.300 -0.667 0.000 1.148 593 V CB -0.228 31.329 31.823 -0.444 0.000 0.886 593 V HN 1.106 nan 8.190 nan 0.000 0.490 594 G N -1.902 106.075 108.800 -1.373 0.000 2.313 594 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 594 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 594 G C -2.047 172.470 174.900 -0.638 0.000 1.356 594 G CA -0.773 43.763 45.100 -0.941 0.000 0.833 594 G HN -0.031 nan 8.290 nan 0.000 0.552 595 Y N 0.680 120.839 120.300 -0.236 0.000 2.301 595 Y HA 0.486 5.036 4.550 -0.000 0.000 0.328 595 Y C 1.804 177.503 175.900 -0.335 0.000 1.242 595 Y CA 0.642 58.629 58.100 -0.187 0.000 1.323 595 Y CB 1.435 39.862 38.460 -0.054 0.000 1.266 595 Y HN 0.784 nan 8.280 nan 0.000 0.527 596 A N 1.972 124.639 122.820 -0.255 0.000 1.834 596 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 596 A C 2.365 179.545 177.584 -0.674 0.000 1.203 596 A CA 2.225 53.892 52.037 -0.618 0.000 0.621 596 A CB -1.357 17.147 19.000 -0.827 0.000 0.841 596 A HN 0.834 nan 8.150 nan 0.000 0.446 597 V N 1.110 120.723 119.914 -0.502 0.000 2.280 597 V HA -0.386 3.734 4.120 -0.000 0.000 0.258 597 V C 1.784 177.745 176.094 -0.222 0.000 1.081 597 V CA 3.207 65.327 62.300 -0.299 0.000 1.070 597 V CB -0.912 30.742 31.823 -0.282 0.000 0.666 597 V HN 0.660 nan 8.190 nan 0.000 0.450 598 D N -0.244 120.061 120.400 -0.158 0.000 2.310 598 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 598 D C 1.596 177.795 176.300 -0.169 0.000 0.965 598 D CA 1.329 55.264 54.000 -0.109 0.000 0.879 598 D CB -0.120 40.660 40.800 -0.034 0.000 0.921 598 D HN 0.530 nan 8.370 nan 0.000 0.510 599 L N 0.328 121.385 121.223 -0.276 0.000 2.818 599 L HA 0.206 4.546 4.340 -0.000 0.000 0.243 599 L C -0.122 176.605 176.870 -0.240 0.000 1.185 599 L CA -0.154 54.521 54.840 -0.275 0.000 0.988 599 L CB 0.779 42.577 42.059 -0.434 0.000 1.292 599 L HN -0.281 nan 8.230 nan 0.000 0.519 600 V N -0.772 118.978 119.914 -0.275 0.000 3.049 600 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 600 V C -0.595 175.293 176.094 -0.343 0.000 1.148 600 V CA -0.882 61.228 62.300 -0.317 0.000 0.990 600 V CB 3.180 34.769 31.823 -0.389 0.000 1.039 600 V HN -0.100 nan 8.190 nan 0.000 0.430 601 K N 1.988 122.136 120.400 -0.421 0.000 2.316 601 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 601 K C -1.978 174.327 176.600 -0.491 0.000 0.934 601 K CA -0.496 55.596 56.287 -0.326 0.000 0.802 601 K CB 1.830 34.246 32.500 -0.140 0.000 1.171 601 K HN 0.568 nan 8.250 nan 0.000 0.426 602 F N 3.551 123.536 119.950 0.059 0.000 2.561 602 F HA 0.290 4.817 4.527 -0.000 0.000 0.313 602 F C -1.629 174.198 175.800 0.046 0.000 1.126 602 F CA -2.095 55.941 58.000 0.059 0.000 0.918 602 F CB 2.237 41.281 39.000 0.073 0.000 1.199 602 F HN 0.299 nan 8.300 nan 0.000 0.444 603 P HA -0.136 nan 4.420 nan 0.000 0.235 603 P C 0.703 178.076 177.300 0.122 0.000 1.080 603 P CA 1.110 64.299 63.100 0.148 0.000 1.096 603 P CB 0.714 32.487 31.700 0.121 0.000 1.085 604 S N 4.307 120.072 115.700 0.108 0.000 4.006 604 S HA -0.338 4.132 4.470 -0.000 0.000 0.537 604 S C 1.675 176.323 174.600 0.081 0.000 0.960 604 S CA 2.551 60.802 58.200 0.086 0.000 3.417 604 S CB -1.530 61.705 63.200 0.060 0.000 2.317 604 S HN 0.658 nan 8.310 nan 0.000 0.469 605 D N 2.003 122.438 120.400 0.057 0.000 2.158 605 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 605 D C 1.579 177.897 176.300 0.030 0.000 0.995 605 D CA 1.626 55.649 54.000 0.039 0.000 0.846 605 D CB -0.865 39.949 40.800 0.024 0.000 0.941 605 D HN 0.663 nan 8.370 nan 0.000 0.456 606 L N 1.050 122.291 121.223 0.030 0.000 2.873 606 L HA 0.097 4.437 4.340 -0.000 0.000 0.252 606 L C 2.093 178.960 176.870 -0.005 0.000 1.266 606 L CA -0.046 54.778 54.840 -0.028 0.000 1.111 606 L CB -0.560 41.462 42.059 -0.062 0.000 1.440 606 L HN 0.077 nan 8.230 nan 0.000 0.427 607 E N 0.439 120.678 120.200 0.066 0.000 2.150 607 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 607 E C 1.933 178.599 176.600 0.109 0.000 0.985 607 E CA 0.986 57.467 56.400 0.136 0.000 0.814 607 E CB 0.333 30.107 29.700 0.123 0.000 0.752 607 E HN 0.438 nan 8.360 nan 0.000 0.466 608 V N 1.326 121.263 119.914 0.039 0.000 2.220 608 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 608 V C 2.460 178.573 176.094 0.032 0.000 1.056 608 V CA 1.879 64.204 62.300 0.041 0.000 1.016 608 V CB -0.930 30.883 31.823 -0.018 0.000 0.639 608 V HN 0.260 nan 8.190 nan 0.000 0.446 609 L N 1.321 122.458 121.223 -0.143 0.000 2.119 609 L HA -0.277 4.063 4.340 -0.000 0.000 0.226 609 L C 2.573 179.441 176.870 -0.003 0.000 1.093 609 L CA 2.615 57.318 54.840 -0.228 0.000 0.806 609 L CB -1.818 39.728 42.059 -0.856 0.000 0.902 609 L HN 0.438 nan 8.230 nan 0.000 0.444 610 G N -1.318 107.610 108.800 0.213 0.000 2.480 610 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 610 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 610 G C 1.650 176.704 174.900 0.257 0.000 1.200 610 G CA 0.906 46.356 45.100 0.582 0.000 0.782 610 G HN 0.557 nan 8.290 nan 0.000 0.554 611 G N 0.424 109.296 108.800 0.121 0.000 2.476 611 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 611 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 611 G C 1.596 176.549 174.900 0.088 0.000 1.164 611 G CA 1.149 46.267 45.100 0.030 0.000 0.768 611 G HN 0.383 nan 8.290 nan 0.000 0.560 612 F N 1.362 121.305 119.950 -0.011 0.000 1.997 612 F HA -0.020 4.507 4.527 0.000 0.000 0.296 612 F C 2.531 178.253 175.800 -0.129 0.000 1.160 612 F CA 1.543 59.509 58.000 -0.056 0.000 1.176 612 F CB -0.706 38.237 39.000 -0.094 0.000 0.964 612 F HN 0.031 nan 8.300 nan 0.000 0.484 613 L N -1.213 119.749 121.223 -0.435 0.000 2.197 613 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 613 L C 1.688 178.003 176.870 -0.926 0.000 1.095 613 L CA 1.630 55.983 54.840 -0.813 0.000 0.764 613 L CB -0.617 40.976 42.059 -0.777 0.000 0.897 613 L HN 0.287 nan 8.230 nan 0.000 0.436 614 F N -2.494 117.359 119.950 -0.161 0.000 2.043 614 F HA 0.469 4.996 4.527 -0.000 0.000 0.236 614 F C 1.582 177.288 175.800 -0.157 0.000 1.117 614 F CA 0.351 58.263 58.000 -0.146 0.000 1.263 614 F CB -0.621 38.307 39.000 -0.121 0.000 1.642 614 F HN 0.005 nan 8.300 nan 0.000 0.518 615 G N 1.469 110.264 108.800 -0.008 0.000 2.484 615 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.225 615 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.225 615 G C 0.127 175.006 174.900 -0.035 0.000 1.250 615 G CA 0.024 45.075 45.100 -0.081 0.000 0.926 615 G HN 0.590 nan 8.290 nan 0.000 0.581 616 N N 0.642 119.491 118.700 0.249 0.000 2.521 616 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 616 N C 1.285 176.961 175.510 0.277 0.000 1.146 616 N CA 0.859 54.152 53.050 0.405 0.000 0.893 616 N CB -0.088 38.654 38.487 0.426 0.000 0.975 616 N HN 1.199 nan 8.380 nan 0.000 0.451 617 S N 0.459 116.241 115.700 0.138 0.000 2.599 617 S HA 0.057 4.527 4.470 -0.000 0.000 0.303 617 S C 0.272 174.842 174.600 -0.051 0.000 1.267 617 S CA -0.580 57.649 58.200 0.048 0.000 1.055 617 S CB 0.766 64.009 63.200 0.071 0.000 0.790 617 S HN 0.083 nan 8.310 nan 0.000 0.500 618 V N 2.670 122.495 119.914 -0.147 0.000 3.103 618 V HA 0.701 4.821 4.120 -0.000 0.000 0.318 618 V C 0.032 175.959 176.094 -0.278 0.000 1.114 618 V CA -0.953 61.162 62.300 -0.308 0.000 1.020 618 V CB 1.967 33.574 31.823 -0.359 0.000 1.085 618 V HN 0.867 nan 8.190 nan 0.000 0.446 619 V N 1.551 121.224 119.914 -0.401 0.000 2.680 619 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 619 V C -0.438 175.435 176.094 -0.367 0.000 1.052 619 V CA -0.317 61.783 62.300 -0.333 0.000 0.908 619 V CB 2.022 33.631 31.823 -0.356 0.000 1.001 619 V HN 0.848 nan 8.190 nan 0.000 0.431 620 V N 0.770 120.552 119.914 -0.219 0.000 3.182 620 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 620 V C 0.727 176.766 176.094 -0.092 0.000 1.240 620 V CA -0.632 61.569 62.300 -0.165 0.000 1.063 620 V CB 1.907 33.673 31.823 -0.096 0.000 1.076 620 V HN 0.636 nan 8.190 nan 0.000 0.446 621 E N 1.378 121.545 120.200 -0.054 0.000 2.007 621 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 621 E C 1.025 177.614 176.600 -0.019 0.000 0.999 621 E CA 2.121 58.506 56.400 -0.025 0.000 0.811 621 E CB -0.252 29.444 29.700 -0.007 0.000 0.762 621 E HN 1.030 nan 8.360 nan 0.000 0.450 622 T N -2.867 111.679 114.554 -0.013 0.000 2.858 622 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 622 T C 1.183 175.878 174.700 -0.008 0.000 1.052 622 T CA -0.811 61.283 62.100 -0.009 0.000 1.009 622 T CB 1.121 69.988 68.868 -0.002 0.000 1.241 622 T HN 0.006 nan 8.240 nan 0.000 0.542 623 L N 0.430 121.650 121.223 -0.005 0.000 1.994 623 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 623 L C 2.306 179.178 176.870 0.003 0.000 1.071 623 L CA 1.970 56.808 54.840 -0.002 0.000 0.745 623 L CB -0.595 41.464 42.059 -0.001 0.000 0.892 623 L HN 0.758 nan 8.230 nan 0.000 0.431 624 D N 0.074 120.478 120.400 0.006 0.000 2.170 624 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 624 D C 1.545 177.855 176.300 0.017 0.000 1.004 624 D CA 1.915 55.922 54.000 0.011 0.000 0.860 624 D CB -0.288 40.518 40.800 0.011 0.000 0.931 624 D HN 0.475 nan 8.370 nan 0.000 0.448 625 D N 1.060 121.469 120.400 0.016 0.000 2.087 625 D HA -0.127 4.513 4.640 -0.000 0.000 0.192 625 D C 2.170 178.485 176.300 0.026 0.000 0.993 625 D CA 1.490 55.504 54.000 0.024 0.000 0.828 625 D CB -0.645 40.165 40.800 0.017 0.000 0.968 625 D HN 0.176 nan 8.370 nan 0.000 0.448 626 A N 0.916 123.742 122.820 0.009 0.000 1.873 626 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 626 A C 2.409 180.005 177.584 0.020 0.000 1.193 626 A CA 1.559 53.599 52.037 0.005 0.000 0.629 626 A CB -0.978 18.017 19.000 -0.008 0.000 0.826 626 A HN 0.224 nan 8.150 nan 0.000 0.447 627 I N -1.198 119.383 120.570 0.019 0.000 2.058 627 I HA -0.292 3.878 4.170 -0.000 0.000 0.235 627 I C 2.721 178.860 176.117 0.037 0.000 1.053 627 I CA 1.808 63.122 61.300 0.024 0.000 1.313 627 I CB -0.551 37.459 38.000 0.018 0.000 1.039 627 I HN 0.386 nan 8.210 nan 0.000 0.396 628 R N 1.085 121.607 120.500 0.037 0.000 2.153 628 R HA -0.268 4.072 4.340 -0.000 0.000 0.252 628 R C 2.166 178.511 176.300 0.074 0.000 1.158 628 R CA 2.232 58.359 56.100 0.046 0.000 0.975 628 R CB -0.470 29.855 30.300 0.042 0.000 0.871 628 R HN 0.433 nan 8.270 nan 0.000 0.450 629 M N 0.029 119.682 119.600 0.088 0.000 2.287 629 M HA -0.101 4.378 4.480 -0.000 0.000 0.266 629 M C 2.257 178.652 176.300 0.159 0.000 1.079 629 M CA 1.407 56.796 55.300 0.148 0.000 1.146 629 M CB -0.075 32.587 32.600 0.103 0.000 1.374 629 M HN 0.004 nan 8.290 nan 0.000 0.435 630 K N 0.451 120.905 120.400 0.091 0.000 2.097 630 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 630 K C 1.786 178.440 176.600 0.090 0.000 1.049 630 K CA 1.458 57.795 56.287 0.084 0.000 0.933 630 K CB 0.056 32.585 32.500 0.048 0.000 0.717 630 K HN 0.338 nan 8.250 nan 0.000 0.442 631 K N 0.686 121.128 120.400 0.070 0.000 2.057 631 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 631 K C 2.098 178.725 176.600 0.045 0.000 1.049 631 K CA 1.438 57.754 56.287 0.048 0.000 0.931 631 K CB -0.055 32.465 32.500 0.033 0.000 0.714 631 K HN 0.110 nan 8.250 nan 0.000 0.440 632 K N 0.487 120.926 120.400 0.065 0.000 1.978 632 K HA -0.146 4.174 4.320 -0.000 0.000 0.221 632 K C 1.520 178.107 176.600 -0.022 0.000 1.036 632 K CA 1.502 57.781 56.287 -0.013 0.000 0.996 632 K CB -0.249 32.238 32.500 -0.022 0.000 0.755 632 K HN 0.012 nan 8.250 nan 0.000 0.445 633 Y N 1.839 122.145 120.300 0.010 0.000 2.665 633 Y HA -0.031 4.519 4.550 0.000 0.000 0.320 633 Y C 0.105 176.016 175.900 0.017 0.000 1.204 633 Y CA 0.901 59.010 58.100 0.014 0.000 1.315 633 Y CB -1.116 37.355 38.460 0.018 0.000 1.033 633 Y HN 0.293 nan 8.280 nan 0.000 0.509 634 R N -0.913 119.669 120.500 0.137 0.000 3.118 634 R HA -0.253 4.087 4.340 -0.000 0.000 0.238 634 R C -1.201 175.159 176.300 0.100 0.000 0.884 634 R CA 0.382 56.536 56.100 0.090 0.000 0.601 634 R CB -2.663 27.671 30.300 0.056 0.000 1.009 634 R HN 0.429 nan 8.270 nan 0.000 0.478 635 L N 1.734 123.027 121.223 0.116 0.000 2.540 635 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 635 L C 1.151 178.057 176.870 0.061 0.000 1.212 635 L CA 0.622 55.515 54.840 0.088 0.000 0.893 635 L CB 0.205 42.299 42.059 0.059 0.000 1.138 635 L HN 0.629 nan 8.230 nan 0.000 0.491 636 N N -0.091 118.645 118.700 0.059 0.000 2.235 636 N HA 0.003 4.743 4.740 -0.000 0.000 0.209 636 N C 0.234 175.770 175.510 0.044 0.000 1.122 636 N CA -0.285 52.793 53.050 0.047 0.000 0.845 636 N CB 0.374 38.889 38.487 0.047 0.000 1.004 636 N HN 0.514 nan 8.380 nan 0.000 0.499 637 T N -0.145 114.437 114.554 0.047 0.000 2.944 637 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 637 T C -0.225 174.488 174.700 0.023 0.000 1.010 637 T CA -0.763 61.363 62.100 0.044 0.000 1.025 637 T CB 0.962 69.865 68.868 0.058 0.000 1.079 637 T HN 0.047 nan 8.240 nan 0.000 0.516 638 R N 1.703 122.213 120.500 0.018 0.000 2.459 638 R HA 0.612 4.952 4.340 -0.000 0.000 0.281 638 R C -0.650 175.639 176.300 -0.018 0.000 1.050 638 R CA -0.418 55.684 56.100 0.004 0.000 1.055 638 R CB 0.708 31.013 30.300 0.009 0.000 1.045 638 R HN 0.538 nan 8.270 nan 0.000 0.495 639 I N 1.260 121.815 120.570 -0.025 0.000 2.512 639 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 639 I C -0.618 175.471 176.117 -0.046 0.000 1.069 639 I CA -0.700 60.570 61.300 -0.051 0.000 1.056 639 I CB 2.146 40.121 38.000 -0.042 0.000 1.229 639 I HN 0.584 nan 8.210 nan 0.000 0.429 640 A N 3.563 126.342 122.820 -0.067 0.000 2.355 640 A HA 0.896 5.216 4.320 -0.000 0.000 0.324 640 A C -0.114 177.428 177.584 -0.069 0.000 1.117 640 A CA -0.596 51.410 52.037 -0.052 0.000 0.785 640 A CB 1.512 20.488 19.000 -0.040 0.000 1.254 640 A HN 0.702 nan 8.150 nan 0.000 0.453 641 T N -0.030 114.496 114.554 -0.046 0.000 2.902 641 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 641 T C 1.113 175.793 174.700 -0.032 0.000 1.009 641 T CA -0.693 61.381 62.100 -0.044 0.000 1.051 641 T CB 0.640 69.492 68.868 -0.027 0.000 0.999 641 T HN 0.424 nan 8.240 nan 0.000 0.474 642 L N 0.680 121.887 121.223 -0.027 0.000 2.129 642 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 642 L C 2.027 178.894 176.870 -0.004 0.000 1.087 642 L CA 1.358 56.196 54.840 -0.003 0.000 0.757 642 L CB -0.638 41.426 42.059 0.008 0.000 0.896 642 L HN 0.678 nan 8.230 nan 0.000 0.434 643 D N -0.093 120.302 120.400 -0.009 0.000 2.263 643 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 643 D C 1.779 178.075 176.300 -0.006 0.000 0.971 643 D CA 1.384 55.380 54.000 -0.008 0.000 0.867 643 D CB 0.024 40.820 40.800 -0.008 0.000 0.929 643 D HN 0.487 nan 8.370 nan 0.000 0.492 644 G N 0.029 108.825 108.800 -0.007 0.000 2.211 644 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.201 644 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.201 644 G C 0.205 175.102 174.900 -0.005 0.000 0.997 644 G CA -0.195 44.903 45.100 -0.004 0.000 0.652 644 G HN 0.304 nan 8.290 nan 0.000 0.500 645 E N -0.566 119.630 120.200 -0.008 0.000 2.397 645 E HA 0.768 5.118 4.350 -0.000 0.000 0.254 645 E C -0.027 176.567 176.600 -0.009 0.000 1.231 645 E CA -0.106 56.290 56.400 -0.007 0.000 0.954 645 E CB 1.217 30.913 29.700 -0.007 0.000 1.024 645 E HN 0.640 nan 8.360 nan 0.000 0.481 646 L N 0.221 121.440 121.223 -0.007 0.000 2.556 646 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 646 L C -1.922 174.946 176.870 -0.004 0.000 0.955 646 L CA -0.225 54.610 54.840 -0.007 0.000 0.850 646 L CB 1.637 43.694 42.059 -0.003 0.000 1.398 646 L HN 0.544 nan 8.230 nan 0.000 0.412 647 I N 3.209 123.776 120.570 -0.005 0.000 2.439 647 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 647 I C 0.266 176.383 176.117 0.001 0.000 1.023 647 I CA -0.591 60.709 61.300 -0.000 0.000 1.100 647 I CB 2.079 40.080 38.000 0.002 0.000 1.238 647 I HN 0.801 nan 8.210 nan 0.000 0.445 648 S N 3.909 119.610 115.700 0.003 0.000 2.580 648 S HA 0.080 4.550 4.470 -0.000 0.000 0.261 648 S C 1.486 176.091 174.600 0.008 0.000 1.366 648 S CA 0.168 58.369 58.200 0.003 0.000 0.996 648 S CB 1.048 64.250 63.200 0.002 0.000 0.902 648 S HN 0.826 nan 8.310 nan 0.000 0.566 649 G N 0.253 109.058 108.800 0.009 0.000 2.448 649 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 649 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 649 G C 1.471 176.382 174.900 0.019 0.000 1.127 649 G CA 0.209 45.319 45.100 0.017 0.000 0.766 649 G HN 0.746 nan 8.290 nan 0.000 0.552 650 R N -0.372 120.137 120.500 0.014 0.000 2.317 650 R HA 0.219 4.559 4.340 -0.000 0.000 0.208 650 R C 1.451 177.760 176.300 0.014 0.000 0.914 650 R CA 0.524 56.633 56.100 0.015 0.000 1.060 650 R CB 0.293 30.599 30.300 0.012 0.000 1.015 650 R HN 0.388 nan 8.270 nan 0.000 0.498 651 G N 0.232 109.040 108.800 0.013 0.000 2.135 651 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.183 651 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.183 651 G C -0.112 174.793 174.900 0.009 0.000 1.004 651 G CA -0.108 45.000 45.100 0.013 0.000 0.677 651 G HN 0.393 nan 8.290 nan 0.000 0.512 652 A N 0.322 123.146 122.820 0.007 0.000 2.320 652 A HA 0.771 5.091 4.320 -0.000 0.000 0.287 652 A C 0.403 177.989 177.584 0.004 0.000 1.181 652 A CA -0.244 51.796 52.037 0.005 0.000 0.831 652 A CB 0.370 19.372 19.000 0.003 0.000 1.102 652 A HN 0.711 nan 8.150 nan 0.000 0.513 653 I N 2.362 122.934 120.570 0.003 0.000 2.359 653 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 653 I C -0.053 176.065 176.117 0.001 0.000 0.987 653 I CA -0.006 61.296 61.300 0.002 0.000 1.225 653 I CB 1.841 39.843 38.000 0.003 0.000 1.366 653 I HN 0.543 nan 8.210 nan 0.000 0.466 654 T N 4.066 118.620 114.554 0.000 0.000 2.881 654 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 654 T C -0.137 174.563 174.700 -0.000 0.000 1.000 654 T CA -0.781 61.319 62.100 0.000 0.000 0.978 654 T CB 2.012 70.880 68.868 0.000 0.000 0.997 654 T HN 0.933 nan 8.240 nan 0.000 0.443 655 G N 0.129 108.929 108.800 -0.000 0.000 2.547 655 G HA2 0.741 4.701 3.960 -0.000 0.000 0.291 655 G HA3 0.741 4.701 3.960 -0.000 0.000 0.291 655 G C -0.634 174.265 174.900 -0.000 0.000 1.471 655 G CA 0.098 45.198 45.100 -0.001 0.000 0.798 655 G HN 1.088 nan 8.290 nan 0.000 0.504 656 G N -0.708 108.092 108.800 -0.001 0.000 2.350 656 G HA2 0.593 4.553 3.960 -0.000 0.000 0.276 656 G HA3 0.593 4.553 3.960 -0.000 0.000 0.276 656 G C -1.608 173.292 174.900 -0.001 0.000 1.313 656 G CA -0.623 44.477 45.100 -0.001 0.000 0.903 656 G HN 0.810 nan 8.290 nan 0.000 0.490 657 R N -0.525 119.975 120.500 -0.001 0.000 2.733 657 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 657 R C -1.151 175.149 176.300 -0.001 0.000 1.029 657 R CA -0.679 55.420 56.100 -0.001 0.000 0.888 657 R CB 2.004 32.303 30.300 -0.002 0.000 1.251 657 R HN 0.771 nan 8.270 nan 0.000 0.464 658 E N 0.000 120.199 120.200 -0.001 0.000 2.725 658 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 658 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 658 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440