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 1bvy_1_F DATA FIRST_RESID 479 DATA SEQUENCE NTPLLVLYGS NMGTAEGTAR DLADIAMSKG FAPQVATLDS HAGNLPREGA DATA SEQUENCE VLIVTASYNG HPPDNAKQFV DWLDQASADE VKGVRYSVFG CGDKNWATTY DATA SEQUENCE QKVPAFIDET LAAKGAENIA DRGEADASDD FEGTYEEWRE HMWSDVAAYF DATA SEQUENCE NL 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 479 N HA 0.000 nan 4.740 nan 0.000 0.220 479 N C 0.000 175.389 175.510 -0.202 0.000 1.280 479 N CA 0.000 52.947 53.050 -0.172 0.000 0.885 479 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 480 T N 0.566 114.886 114.554 -0.389 0.000 2.913 480 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 480 T C -2.573 172.039 174.700 -0.146 0.000 1.029 480 T CA -1.177 60.706 62.100 -0.361 0.000 1.104 480 T CB 0.354 68.837 68.868 -0.641 0.000 0.964 480 T HN 0.097 nan 8.240 nan 0.000 0.532 481 P HA 0.258 nan 4.420 nan 0.000 0.269 481 P C -1.111 176.279 177.300 0.150 0.000 1.263 481 P CA -0.301 62.834 63.100 0.058 0.000 0.813 481 P CB 0.067 31.791 31.700 0.039 0.000 0.868 482 L N 5.751 127.113 121.223 0.232 0.000 2.295 482 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 482 L C -0.863 176.067 176.870 0.100 0.000 1.018 482 L CA -0.856 54.100 54.840 0.194 0.000 0.841 482 L CB 0.888 43.034 42.059 0.145 0.000 1.218 482 L HN 0.141 nan 8.230 nan 0.000 0.424 483 L N 6.521 127.787 121.223 0.073 0.000 2.265 483 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 483 L C -0.919 175.951 176.870 0.000 0.000 1.058 483 L CA -0.011 54.834 54.840 0.009 0.000 0.809 483 L CB 1.354 43.387 42.059 -0.043 0.000 1.179 483 L HN 0.325 nan 8.230 nan 0.000 0.429 484 V N 6.933 126.845 119.914 -0.003 0.000 2.384 484 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 484 V C 0.073 176.162 176.094 -0.008 0.000 1.020 484 V CA -0.551 61.763 62.300 0.024 0.000 0.850 484 V CB 1.309 33.176 31.823 0.073 0.000 0.987 484 V HN 0.636 nan 8.190 nan 0.000 0.436 485 L N 5.896 127.085 121.223 -0.057 0.000 2.325 485 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 485 L C -0.711 176.122 176.870 -0.061 0.000 1.023 485 L CA -0.727 54.015 54.840 -0.162 0.000 0.811 485 L CB 1.634 43.505 42.059 -0.314 0.000 1.249 485 L HN 0.763 nan 8.230 nan 0.000 0.431 486 Y N -0.104 120.124 120.300 -0.120 0.000 2.536 486 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 486 Y C -0.003 175.839 175.900 -0.097 0.000 1.000 486 Y CA -1.452 56.591 58.100 -0.094 0.000 1.051 486 Y CB 1.680 40.103 38.460 -0.061 0.000 1.259 486 Y HN 0.458 nan 8.280 nan 0.000 0.468 487 G N 1.154 109.994 108.800 0.067 0.000 2.588 487 G HA2 0.486 4.446 3.960 -0.000 0.000 0.312 487 G HA3 0.486 4.446 3.960 -0.000 0.000 0.312 487 G C -1.462 173.526 174.900 0.147 0.000 1.257 487 G CA -0.636 44.494 45.100 0.050 0.000 0.994 487 G HN 0.698 nan 8.290 nan 0.000 0.498 488 S N 1.465 117.280 115.700 0.193 0.000 2.540 488 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 488 S C 0.113 174.749 174.600 0.059 0.000 1.123 488 S CA -0.790 57.496 58.200 0.144 0.000 0.907 488 S CB 1.524 64.799 63.200 0.125 0.000 1.081 488 S HN 0.400 nan 8.310 nan 0.000 0.476 489 N N 2.609 121.307 118.700 -0.003 0.000 2.571 489 N HA 0.274 5.014 4.740 -0.000 0.000 0.195 489 N C 0.797 176.269 175.510 -0.064 0.000 1.040 489 N CA 0.825 53.791 53.050 -0.141 0.000 0.890 489 N CB -0.002 38.175 38.487 -0.517 0.000 1.233 489 N HN 0.600 nan 8.380 nan 0.000 0.435 490 M N -0.431 119.176 119.600 0.011 0.000 2.475 490 M HA 0.342 4.822 4.480 -0.000 0.000 0.283 490 M C 0.606 176.894 176.300 -0.020 0.000 1.165 490 M CA -0.052 55.251 55.300 0.005 0.000 0.976 490 M CB 1.001 33.628 32.600 0.045 0.000 1.428 490 M HN 0.209 nan 8.290 nan 0.000 0.495 491 G N 0.277 109.055 108.800 -0.037 0.000 2.199 491 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 491 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 491 G C 0.828 175.664 174.900 -0.105 0.000 0.982 491 G CA 0.848 45.896 45.100 -0.087 0.000 0.632 491 G HN 0.374 nan 8.290 nan 0.000 0.529 492 T N 1.063 115.567 114.554 -0.084 0.000 2.643 492 T HA 0.104 4.454 4.350 -0.000 0.000 0.264 492 T C 2.799 177.427 174.700 -0.121 0.000 1.045 492 T CA 2.703 64.734 62.100 -0.114 0.000 1.155 492 T CB -0.520 68.276 68.868 -0.119 0.000 0.863 492 T HN 1.230 nan 8.240 nan 0.000 0.420 493 A N 1.177 123.950 122.820 -0.078 0.000 1.933 493 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 493 A C 2.215 179.733 177.584 -0.109 0.000 1.175 493 A CA 1.934 53.940 52.037 -0.052 0.000 0.628 493 A CB -0.622 18.389 19.000 0.018 0.000 0.814 493 A HN 0.643 nan 8.150 nan 0.000 0.444 494 E N -0.519 119.555 120.200 -0.210 0.000 2.106 494 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 494 E C 2.005 178.390 176.600 -0.358 0.000 0.984 494 E CA 1.003 57.086 56.400 -0.529 0.000 0.806 494 E CB -0.383 28.877 29.700 -0.734 0.000 0.750 494 E HN 0.507 nan 8.360 nan 0.000 0.458 495 G N -0.236 108.426 108.800 -0.229 0.000 2.403 495 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 495 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 495 G C 1.580 176.392 174.900 -0.146 0.000 1.154 495 G CA 1.101 46.101 45.100 -0.166 0.000 0.784 495 G HN 0.246 nan 8.290 nan 0.000 0.538 496 T N 1.798 116.236 114.554 -0.193 0.000 2.746 496 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 496 T C 2.831 177.461 174.700 -0.116 0.000 1.039 496 T CA 1.511 63.450 62.100 -0.269 0.000 1.142 496 T CB -0.381 68.233 68.868 -0.423 0.000 0.866 496 T HN 0.360 nan 8.240 nan 0.000 0.444 497 A N 1.852 124.624 122.820 -0.080 0.000 1.883 497 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 497 A C 2.386 179.980 177.584 0.017 0.000 1.186 497 A CA 1.551 53.590 52.037 0.004 0.000 0.624 497 A CB -0.515 18.508 19.000 0.038 0.000 0.822 497 A HN 0.409 nan 8.150 nan 0.000 0.444 498 R N -1.003 119.471 120.500 -0.042 0.000 2.148 498 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 498 R C 1.872 178.186 176.300 0.023 0.000 1.088 498 R CA 1.237 57.326 56.100 -0.018 0.000 0.985 498 R CB -0.304 29.956 30.300 -0.065 0.000 0.880 498 R HN 0.678 nan 8.270 nan 0.000 0.451 499 D N 0.801 121.221 120.400 0.032 0.000 2.097 499 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 499 D C 1.843 178.233 176.300 0.150 0.000 0.984 499 D CA 1.066 55.120 54.000 0.091 0.000 0.826 499 D CB 0.051 40.921 40.800 0.117 0.000 0.973 499 D HN 0.054 nan 8.370 nan 0.000 0.460 500 L N 0.262 121.596 121.223 0.185 0.000 1.989 500 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 500 L C 2.630 179.621 176.870 0.203 0.000 1.071 500 L CA 1.409 56.402 54.840 0.254 0.000 0.749 500 L CB -0.673 41.517 42.059 0.219 0.000 0.890 500 L HN 0.081 nan 8.230 nan 0.000 0.431 501 A N -0.573 122.320 122.820 0.121 0.000 2.076 501 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 501 A C 1.907 179.521 177.584 0.050 0.000 1.160 501 A CA 2.181 54.265 52.037 0.077 0.000 0.653 501 A CB -0.635 18.401 19.000 0.061 0.000 0.801 501 A HN 0.510 nan 8.150 nan 0.000 0.455 502 D N -0.597 119.837 120.400 0.055 0.000 2.162 502 D HA -0.002 4.638 4.640 -0.000 0.000 0.203 502 D C 1.601 177.902 176.300 0.003 0.000 0.967 502 D CA 0.879 54.897 54.000 0.029 0.000 0.840 502 D CB -0.111 40.710 40.800 0.034 0.000 0.972 502 D HN 0.473 nan 8.370 nan 0.000 0.482 503 I N 0.190 120.773 120.570 0.022 0.000 2.761 503 I HA -0.006 4.164 4.170 -0.000 0.000 0.261 503 I C 2.313 178.258 176.117 -0.287 0.000 1.198 503 I CA 0.493 61.745 61.300 -0.080 0.000 1.482 503 I CB -0.095 37.920 38.000 0.024 0.000 1.100 503 I HN 0.016 nan 8.210 nan 0.000 0.445 504 A N 1.072 123.756 122.820 -0.226 0.000 1.898 504 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 504 A C 2.354 179.885 177.584 -0.089 0.000 1.181 504 A CA 1.475 53.288 52.037 -0.375 0.000 0.620 504 A CB -0.549 18.284 19.000 -0.278 0.000 0.819 504 A HN 0.311 nan 8.150 nan 0.000 0.442 505 M N -0.038 119.543 119.600 -0.031 0.000 2.195 505 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 505 M C 2.103 178.391 176.300 -0.020 0.000 1.066 505 M CA 1.731 57.035 55.300 0.006 0.000 1.089 505 M CB -0.310 32.292 32.600 0.004 0.000 1.377 505 M HN 0.361 nan 8.290 nan 0.000 0.411 506 S N -0.137 115.523 115.700 -0.067 0.000 2.489 506 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 506 S C 1.285 175.823 174.600 -0.104 0.000 0.995 506 S CA 0.842 58.991 58.200 -0.084 0.000 0.934 506 S CB -0.064 63.073 63.200 -0.104 0.000 0.771 506 S HN 0.423 nan 8.310 nan 0.000 0.522 507 K N 0.346 120.682 120.400 -0.107 0.000 2.514 507 K HA 0.299 4.619 4.320 -0.000 0.000 0.207 507 K C 0.961 177.600 176.600 0.065 0.000 1.035 507 K CA 0.217 56.465 56.287 -0.066 0.000 1.113 507 K CB 0.704 33.069 32.500 -0.226 0.000 0.846 507 K HN 0.297 nan 8.250 nan 0.000 0.491 508 G N 1.198 110.016 108.800 0.030 0.000 2.184 508 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 508 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 508 G C 0.202 175.084 174.900 -0.031 0.000 0.975 508 G CA 0.020 45.103 45.100 -0.028 0.000 0.642 508 G HN 0.205 nan 8.290 nan 0.000 0.536 509 F N 0.507 120.393 119.950 -0.106 0.000 2.514 509 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 509 F C 1.268 177.037 175.800 -0.053 0.000 1.279 509 F CA 0.470 58.422 58.000 -0.081 0.000 1.304 509 F CB 0.542 39.505 39.000 -0.062 0.000 1.223 509 F HN 0.297 nan 8.300 nan 0.000 0.563 510 A N 1.643 124.564 122.820 0.169 0.000 3.165 510 A HA 0.489 4.809 4.320 -0.000 0.000 0.331 510 A C -2.599 175.053 177.584 0.113 0.000 1.034 510 A CA -1.360 50.734 52.037 0.096 0.000 0.906 510 A CB -0.970 18.057 19.000 0.045 0.000 1.054 510 A HN 0.297 nan 8.150 nan 0.000 0.484 511 P HA 0.286 nan 4.420 nan 0.000 0.274 511 P C -0.660 176.679 177.300 0.065 0.000 1.231 511 P CA -0.117 63.038 63.100 0.092 0.000 0.790 511 P CB 0.752 32.495 31.700 0.071 0.000 0.951 512 Q N 0.920 120.752 119.800 0.052 0.000 2.305 512 Q HA 0.479 4.819 4.340 -0.000 0.000 0.271 512 Q C -1.883 174.132 176.000 0.025 0.000 1.046 512 Q CA -0.798 55.028 55.803 0.039 0.000 0.798 512 Q CB 2.102 30.862 28.738 0.037 0.000 1.286 512 Q HN 0.183 nan 8.270 nan 0.000 0.435 513 V N 1.818 121.761 119.914 0.048 0.000 2.495 513 V HA 0.972 5.092 4.120 -0.000 0.000 0.298 513 V C -0.479 175.677 176.094 0.103 0.000 1.031 513 V CA -0.382 61.970 62.300 0.086 0.000 0.871 513 V CB 1.177 33.073 31.823 0.122 0.000 0.988 513 V HN 0.878 nan 8.190 nan 0.000 0.432 514 A N 2.557 125.413 122.820 0.060 0.000 2.610 514 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 514 A C -0.116 177.151 177.584 -0.530 0.000 1.086 514 A CA -0.118 51.875 52.037 -0.073 0.000 0.677 514 A CB 1.494 20.459 19.000 -0.058 0.000 1.278 514 A HN 1.038 nan 8.150 nan 0.000 0.414 515 T N -0.555 113.541 114.554 -0.764 0.000 2.795 515 T HA 0.366 4.716 4.350 -0.000 0.000 0.314 515 T C 1.224 175.595 174.700 -0.549 0.000 1.069 515 T CA 0.207 61.683 62.100 -1.039 0.000 1.071 515 T CB 0.092 68.616 68.868 -0.574 0.000 0.988 515 T HN 0.528 nan 8.240 nan 0.000 0.543 516 L N 0.617 121.549 121.223 -0.485 0.000 2.023 516 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 516 L C 2.157 178.909 176.870 -0.197 0.000 1.073 516 L CA 1.647 56.211 54.840 -0.461 0.000 0.745 516 L CB -0.454 41.288 42.059 -0.527 0.000 0.900 516 L HN 0.878 nan 8.230 nan 0.000 0.435 517 D N -1.327 119.037 120.400 -0.060 0.000 2.663 517 D HA -0.068 4.572 4.640 -0.000 0.000 0.243 517 D C 1.086 177.387 176.300 0.001 0.000 1.218 517 D CA 0.640 54.689 54.000 0.082 0.000 0.846 517 D CB 0.121 40.979 40.800 0.096 0.000 1.014 517 D HN 0.243 nan 8.370 nan 0.000 0.476 518 S N -1.575 114.113 115.700 -0.020 0.000 2.604 518 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 518 S C 0.645 175.229 174.600 -0.026 0.000 1.043 518 S CA -0.383 57.800 58.200 -0.027 0.000 0.997 518 S CB -0.287 62.901 63.200 -0.019 0.000 0.956 518 S HN 0.227 nan 8.310 nan 0.000 0.535 519 H N 1.817 120.816 119.070 -0.119 0.000 2.512 519 H HA 0.627 5.183 4.556 -0.000 0.000 0.276 519 H C 0.501 175.689 175.328 -0.233 0.000 1.126 519 H CA -0.091 55.879 56.048 -0.131 0.000 1.060 519 H CB 0.558 30.267 29.762 -0.088 0.000 1.646 519 H HN 0.521 nan 8.280 nan 0.000 0.571 520 A N 0.711 123.387 122.820 -0.239 0.000 2.535 520 A HA 0.421 4.741 4.320 -0.000 0.000 0.290 520 A C 1.569 178.357 177.584 -1.325 0.000 1.270 520 A CA 0.983 52.536 52.037 -0.806 0.000 0.937 520 A CB -1.115 17.615 19.000 -0.450 0.000 1.096 520 A HN 0.720 nan 8.150 nan 0.000 0.534 521 G N 1.916 109.600 108.800 -1.861 0.000 2.259 521 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 521 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 521 G C 0.442 175.196 174.900 -0.244 0.000 1.001 521 G CA 0.122 44.748 45.100 -0.790 0.000 0.627 521 G HN 0.663 nan 8.290 nan 0.000 0.501 522 N N 1.008 119.549 118.700 -0.265 0.000 2.558 522 N HA 0.308 5.048 4.740 -0.000 0.000 0.281 522 N C -0.109 175.453 175.510 0.087 0.000 1.219 522 N CA -0.124 52.867 53.050 -0.098 0.000 0.942 522 N CB 0.471 38.811 38.487 -0.245 0.000 1.241 522 N HN 0.263 nan 8.380 nan 0.000 0.511 523 L N 1.805 123.099 121.223 0.118 0.000 2.453 523 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 523 L C -1.814 175.162 176.870 0.177 0.000 1.182 523 L CA -1.069 53.891 54.840 0.201 0.000 0.858 523 L CB -0.210 42.001 42.059 0.253 0.000 1.120 523 L HN 0.035 nan 8.230 nan 0.000 0.474 524 P HA 0.147 nan 4.420 nan 0.000 0.271 524 P C -0.030 177.361 177.300 0.151 0.000 1.233 524 P CA -0.223 62.970 63.100 0.154 0.000 0.764 524 P CB 0.387 32.173 31.700 0.144 0.000 0.825 525 R N 2.300 122.880 120.500 0.132 0.000 2.346 525 R HA 0.058 4.398 4.340 -0.000 0.000 0.225 525 R C 0.251 176.635 176.300 0.141 0.000 0.987 525 R CA 0.188 56.367 56.100 0.131 0.000 1.106 525 R CB -0.073 30.292 30.300 0.108 0.000 1.090 525 R HN 0.590 nan 8.270 nan 0.000 0.502 526 E N -2.396 117.895 120.200 0.151 0.000 2.378 526 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 526 E C -0.126 176.571 176.600 0.162 0.000 0.979 526 E CA -0.553 55.946 56.400 0.165 0.000 0.795 526 E CB 1.098 30.873 29.700 0.126 0.000 1.221 526 E HN 0.034 nan 8.360 nan 0.000 0.428 527 G N 1.962 110.884 108.800 0.204 0.000 2.866 527 G HA2 0.173 4.133 3.960 -0.000 0.000 0.274 527 G HA3 0.173 4.133 3.960 -0.000 0.000 0.274 527 G C 0.079 175.164 174.900 0.309 0.000 1.413 527 G CA 0.337 45.504 45.100 0.112 0.000 0.997 527 G HN 1.779 nan 8.290 nan 0.000 0.559 528 A N -2.304 120.652 122.820 0.227 0.000 2.583 528 A HA 0.793 5.113 4.320 -0.000 0.000 0.292 528 A C -1.174 176.522 177.584 0.187 0.000 1.045 528 A CA 0.721 52.909 52.037 0.252 0.000 0.672 528 A CB 1.307 20.500 19.000 0.320 0.000 1.283 528 A HN 2.212 nan 8.150 nan 0.000 0.419 529 V N 2.637 122.670 119.914 0.197 0.000 2.447 529 V HA 0.575 4.695 4.120 -0.000 0.000 0.292 529 V C -1.072 175.133 176.094 0.185 0.000 1.021 529 V CA -0.538 61.858 62.300 0.160 0.000 0.850 529 V CB 0.917 32.829 31.823 0.149 0.000 1.005 529 V HN 0.795 nan 8.190 nan 0.000 0.426 530 L N 7.417 128.725 121.223 0.141 0.000 2.331 530 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 530 L C -0.290 176.658 176.870 0.131 0.000 1.106 530 L CA -0.105 54.843 54.840 0.180 0.000 0.824 530 L CB 1.152 43.317 42.059 0.177 0.000 1.142 530 L HN 0.496 nan 8.230 nan 0.000 0.443 531 I N 4.351 125.009 120.570 0.147 0.000 2.411 531 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 531 I C -0.633 175.505 176.117 0.035 0.000 1.012 531 I CA -0.576 60.754 61.300 0.049 0.000 1.119 531 I CB 1.955 39.975 38.000 0.032 0.000 1.261 531 I HN 0.230 nan 8.210 nan 0.000 0.448 532 V N 4.995 124.928 119.914 0.032 0.000 2.357 532 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 532 V C 0.033 176.147 176.094 0.034 0.000 1.018 532 V CA -0.246 62.084 62.300 0.052 0.000 0.841 532 V CB 1.492 33.362 31.823 0.077 0.000 0.991 532 V HN 0.803 nan 8.190 nan 0.000 0.437 533 T N 3.587 118.133 114.554 -0.012 0.000 2.932 533 T HA 0.764 5.113 4.350 -0.000 0.000 0.318 533 T C -0.325 174.335 174.700 -0.066 0.000 1.265 533 T CA 0.333 62.424 62.100 -0.016 0.000 1.036 533 T CB 1.807 70.664 68.868 -0.019 0.000 1.209 533 T HN 0.938 nan 8.240 nan 0.000 0.484 534 A N 2.208 125.009 122.820 -0.031 0.000 2.274 534 A HA 0.908 5.228 4.320 -0.000 0.000 0.297 534 A C -0.147 177.378 177.584 -0.099 0.000 1.191 534 A CA -0.506 51.473 52.037 -0.097 0.000 0.889 534 A CB 0.699 19.674 19.000 -0.043 0.000 1.294 534 A HN 0.838 nan 8.150 nan 0.000 0.506 535 S N -1.593 113.959 115.700 -0.247 0.000 2.536 535 S HA 0.611 5.081 4.470 -0.000 0.000 0.287 535 S C -1.867 172.451 174.600 -0.471 0.000 1.101 535 S CA -0.125 57.937 58.200 -0.231 0.000 0.950 535 S CB 1.017 64.060 63.200 -0.261 0.000 1.056 535 S HN 0.439 nan 8.310 nan 0.000 0.481 536 Y N 1.668 121.842 120.300 -0.211 0.000 2.363 536 Y HA 0.317 4.867 4.550 -0.000 0.000 0.325 536 Y C 0.345 176.126 175.900 -0.199 0.000 0.984 536 Y CA -0.851 57.097 58.100 -0.254 0.000 1.248 536 Y CB 0.720 39.092 38.460 -0.147 0.000 1.116 536 Y HN 0.846 nan 8.280 nan 0.000 0.470 537 N N 2.423 120.969 118.700 -0.258 0.000 2.710 537 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 537 N C 0.982 176.337 175.510 -0.258 0.000 1.059 537 N CA 1.477 54.463 53.050 -0.107 0.000 0.720 537 N CB -0.823 37.712 38.487 0.081 0.000 0.983 537 N HN 1.120 nan 8.380 nan 0.000 0.544 538 G N -2.497 106.119 108.800 -0.306 0.000 2.175 538 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 538 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 538 G C -0.214 174.368 174.900 -0.530 0.000 0.982 538 G CA 0.381 45.229 45.100 -0.420 0.000 0.641 538 G HN 0.614 nan 8.290 nan 0.000 0.527 539 H N 0.222 119.270 119.070 -0.037 0.000 2.731 539 H HA 0.544 5.099 4.556 -0.000 0.000 0.368 539 H C -2.529 172.806 175.328 0.010 0.000 1.168 539 H CA -1.953 54.078 56.048 -0.028 0.000 1.181 539 H CB 1.786 31.540 29.762 -0.013 0.000 1.743 539 H HN 0.079 nan 8.280 nan 0.000 0.547 540 P HA 0.171 nan 4.420 nan 0.000 0.275 540 P C -2.512 174.848 177.300 0.101 0.000 1.228 540 P CA -1.418 61.749 63.100 0.112 0.000 0.786 540 P CB -0.018 31.743 31.700 0.102 0.000 0.927 541 P HA -0.003 nan 4.420 nan 0.000 0.271 541 P C 0.408 177.686 177.300 -0.036 0.000 1.233 541 P CA 0.248 63.345 63.100 -0.006 0.000 0.789 541 P CB 0.257 31.980 31.700 0.039 0.000 0.951 542 D N 0.666 121.009 120.400 -0.096 0.000 2.190 542 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 542 D C 0.943 177.223 176.300 -0.034 0.000 0.992 542 D CA 1.520 55.480 54.000 -0.067 0.000 0.854 542 D CB -0.672 40.073 40.800 -0.091 0.000 0.936 542 D HN 0.493 nan 8.370 nan 0.000 0.462 543 N N -0.299 118.384 118.700 -0.028 0.000 2.313 543 N HA 0.231 4.971 4.740 -0.000 0.000 0.207 543 N C 0.496 175.982 175.510 -0.041 0.000 1.141 543 N CA 0.152 53.180 53.050 -0.036 0.000 0.830 543 N CB 0.456 38.917 38.487 -0.045 0.000 1.008 543 N HN 0.075 nan 8.380 nan 0.000 0.481 544 A N -0.101 122.724 122.820 0.007 0.000 2.548 544 A HA 0.174 4.494 4.320 -0.000 0.000 0.236 544 A C 1.737 179.408 177.584 0.146 0.000 1.246 544 A CA -0.326 51.744 52.037 0.055 0.000 0.993 544 A CB 0.294 19.322 19.000 0.046 0.000 1.209 544 A HN 0.046 nan 8.150 nan 0.000 0.570 545 K N 0.752 121.208 120.400 0.093 0.000 2.063 545 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 545 K C 1.717 178.391 176.600 0.125 0.000 1.048 545 K CA 1.586 57.926 56.287 0.089 0.000 0.928 545 K CB -0.255 32.262 32.500 0.030 0.000 0.713 545 K HN 0.617 nan 8.250 nan 0.000 0.442 546 Q N -0.254 119.617 119.800 0.118 0.000 2.170 546 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 546 Q C 2.058 178.190 176.000 0.221 0.000 0.976 546 Q CA 1.168 57.046 55.803 0.126 0.000 0.858 546 Q CB -0.237 28.543 28.738 0.070 0.000 0.907 546 Q HN 0.260 nan 8.270 nan 0.000 0.433 547 F N 0.935 120.957 119.950 0.119 0.000 2.060 547 F HA -0.212 4.315 4.527 -0.000 0.000 0.295 547 F C 2.172 178.244 175.800 0.452 0.000 1.120 547 F CA 1.154 59.293 58.000 0.232 0.000 1.205 547 F CB -0.344 38.735 39.000 0.131 0.000 0.986 547 F HN -0.233 nan 8.300 nan 0.000 0.470 548 V N 0.859 121.047 119.914 0.456 0.000 2.287 548 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 548 V C 2.093 178.319 176.094 0.221 0.000 1.053 548 V CA 2.311 64.841 62.300 0.382 0.000 1.027 548 V CB -0.742 31.273 31.823 0.320 0.000 0.646 548 V HN 0.342 nan 8.190 nan 0.000 0.447 549 D N -1.089 119.406 120.400 0.158 0.000 2.092 549 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 549 D C 1.687 178.041 176.300 0.090 0.000 0.994 549 D CA 1.718 55.774 54.000 0.093 0.000 0.828 549 D CB -0.502 40.343 40.800 0.074 0.000 0.963 549 D HN 0.710 nan 8.370 nan 0.000 0.450 550 W N 1.342 122.601 121.300 -0.068 0.000 2.321 550 W HA -0.225 4.435 4.660 -0.000 0.000 0.306 550 W C 1.933 178.358 176.519 -0.158 0.000 1.217 550 W CA 1.061 58.335 57.345 -0.119 0.000 1.257 550 W CB -0.488 28.874 29.460 -0.163 0.000 1.145 550 W HN 0.005 nan 8.180 nan 0.000 0.509 551 L N 1.040 121.988 121.223 -0.458 0.000 2.072 551 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 551 L C 2.222 178.870 176.870 -0.371 0.000 1.079 551 L CA 2.586 56.955 54.840 -0.784 0.000 0.752 551 L CB -1.358 40.407 42.059 -0.490 0.000 0.906 551 L HN 0.010 nan 8.230 nan 0.000 0.436 552 D N -0.978 119.420 120.400 -0.003 0.000 2.098 552 D HA -0.229 4.411 4.640 -0.000 0.000 0.207 552 D C 2.063 178.340 176.300 -0.039 0.000 0.979 552 D CA 1.649 55.735 54.000 0.143 0.000 0.878 552 D CB -0.109 40.802 40.800 0.185 0.000 1.028 552 D HN 0.318 nan 8.370 nan 0.000 0.452 553 Q N 0.092 119.864 119.800 -0.047 0.000 1.921 553 Q HA 0.047 4.386 4.340 -0.000 0.000 0.208 553 Q C 0.236 176.155 176.000 -0.135 0.000 0.994 553 Q CA 1.485 57.248 55.803 -0.068 0.000 0.857 553 Q CB -0.641 28.073 28.738 -0.040 0.000 0.925 553 Q HN 0.350 nan 8.270 nan 0.000 0.421 554 A N 0.022 122.733 122.820 -0.181 0.000 2.561 554 A HA 0.122 4.442 4.320 -0.000 0.000 0.251 554 A C 0.529 177.877 177.584 -0.392 0.000 1.062 554 A CA 0.875 52.762 52.037 -0.251 0.000 0.761 554 A CB -0.096 18.753 19.000 -0.250 0.000 0.986 554 A HN 0.524 nan 8.150 nan 0.000 0.510 555 S N 1.345 116.885 115.700 -0.267 0.000 2.648 555 S HA 0.323 4.793 4.470 -0.000 0.000 0.270 555 S C 1.708 176.208 174.600 -0.166 0.000 1.080 555 S CA 0.743 58.784 58.200 -0.265 0.000 1.159 555 S CB -0.457 62.623 63.200 -0.201 0.000 1.091 555 S HN 1.416 nan 8.310 nan 0.000 0.605 556 A N 3.261 126.012 122.820 -0.115 0.000 1.884 556 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 556 A C 1.092 178.655 177.584 -0.036 0.000 1.197 556 A CA 1.942 53.944 52.037 -0.059 0.000 0.637 556 A CB -1.339 17.640 19.000 -0.036 0.000 0.827 556 A HN 0.694 nan 8.150 nan 0.000 0.450 557 D N 1.607 121.995 120.400 -0.020 0.000 2.745 557 D HA 0.224 4.864 4.640 -0.000 0.000 0.229 557 D C -0.207 176.107 176.300 0.023 0.000 1.088 557 D CA -0.204 53.819 54.000 0.037 0.000 1.054 557 D CB -0.641 40.235 40.800 0.126 0.000 1.132 557 D HN 0.369 nan 8.370 nan 0.000 0.464 558 E N 0.136 120.329 120.200 -0.011 0.000 2.636 558 E HA -0.091 4.259 4.350 -0.000 0.000 0.278 558 E C 1.053 177.662 176.600 0.016 0.000 1.064 558 E CA 0.322 56.707 56.400 -0.025 0.000 1.011 558 E CB 0.848 30.542 29.700 -0.010 0.000 1.029 558 E HN 0.384 nan 8.360 nan 0.000 0.463 559 V N -1.402 118.510 119.914 -0.004 0.000 3.110 559 V HA 0.101 4.221 4.120 -0.000 0.000 0.368 559 V C 0.606 176.736 176.094 0.060 0.000 1.332 559 V CA -0.487 61.837 62.300 0.040 0.000 1.287 559 V CB -0.704 31.107 31.823 -0.020 0.000 1.277 559 V HN 0.502 nan 8.190 nan 0.000 0.502 560 K N 0.462 120.897 120.400 0.058 0.000 2.368 560 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 560 K C 0.991 177.646 176.600 0.092 0.000 1.035 560 K CA 0.379 56.708 56.287 0.070 0.000 0.973 560 K CB 1.016 33.547 32.500 0.053 0.000 0.957 560 K HN 0.698 nan 8.250 nan 0.000 0.474 561 G N 1.569 110.435 108.800 0.109 0.000 2.279 561 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.223 561 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.223 561 G C -0.017 174.977 174.900 0.156 0.000 1.015 561 G CA -0.117 45.059 45.100 0.127 0.000 0.621 561 G HN 0.510 nan 8.290 nan 0.000 0.506 562 V N 3.188 123.198 119.914 0.160 0.000 2.400 562 V HA 0.288 4.408 4.120 -0.000 0.000 0.263 562 V C 0.947 177.188 176.094 0.245 0.000 1.026 562 V CA 0.306 62.721 62.300 0.192 0.000 1.077 562 V CB -0.023 31.905 31.823 0.174 0.000 1.054 562 V HN 0.404 nan 8.190 nan 0.000 0.477 563 R N 5.602 126.236 120.500 0.222 0.000 2.205 563 R HA 0.493 4.833 4.340 -0.000 0.000 0.342 563 R C -0.379 176.049 176.300 0.214 0.000 1.058 563 R CA -0.358 55.837 56.100 0.159 0.000 0.904 563 R CB 0.537 30.832 30.300 -0.009 0.000 1.089 563 R HN 0.769 nan 8.270 nan 0.000 0.471 564 Y N -0.554 119.775 120.300 0.047 0.000 2.876 564 Y HA 0.810 5.360 4.550 -0.000 0.000 0.318 564 Y C -0.372 175.575 175.900 0.079 0.000 1.275 564 Y CA -1.718 56.430 58.100 0.079 0.000 1.144 564 Y CB 1.362 39.884 38.460 0.104 0.000 1.376 564 Y HN 0.375 nan 8.280 nan 0.000 0.589 565 S N -0.360 115.334 115.700 -0.010 0.000 2.558 565 S HA 0.671 5.141 4.470 -0.000 0.000 0.277 565 S C -2.386 172.411 174.600 0.328 0.000 1.143 565 S CA -0.665 57.548 58.200 0.021 0.000 0.865 565 S CB 1.133 64.421 63.200 0.145 0.000 1.102 565 S HN 0.786 nan 8.310 nan 0.000 0.454 566 V N 3.950 124.030 119.914 0.276 0.000 2.588 566 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 566 V C -0.951 175.020 176.094 -0.206 0.000 1.042 566 V CA -0.658 61.716 62.300 0.122 0.000 0.877 566 V CB 1.477 33.375 31.823 0.125 0.000 0.996 566 V HN 0.797 nan 8.190 nan 0.000 0.425 567 F N 2.939 122.567 119.950 -0.537 0.000 2.444 567 F HA 0.812 5.339 4.527 -0.000 0.000 0.342 567 F C 0.569 176.102 175.800 -0.444 0.000 1.121 567 F CA -0.437 57.043 58.000 -0.866 0.000 0.997 567 F CB 1.637 39.906 39.000 -1.218 0.000 1.130 567 F HN 0.585 nan 8.300 nan 0.000 0.454 568 G N 4.776 112.887 108.800 -1.148 0.000 2.335 568 G HA2 0.457 4.417 3.960 -0.000 0.000 0.316 568 G HA3 0.457 4.417 3.960 -0.000 0.000 0.316 568 G C -1.538 172.879 174.900 -0.805 0.000 1.129 568 G CA -0.442 44.195 45.100 -0.771 0.000 0.899 568 G HN 0.821 nan 8.290 nan 0.000 0.448 569 C N 2.414 121.472 119.300 -0.403 0.000 2.251 569 C HA 0.879 5.339 4.460 -0.000 0.000 0.323 569 C C 0.953 175.787 174.990 -0.259 0.000 1.241 569 C CA -0.252 58.621 59.018 -0.242 0.000 1.601 569 C CB 0.066 27.740 27.740 -0.111 0.000 2.251 569 C HN 0.963 nan 8.230 nan 0.000 0.488 570 G N 1.921 110.596 108.800 -0.209 0.000 2.727 570 G HA2 0.652 4.612 3.960 -0.000 0.000 0.289 570 G HA3 0.652 4.612 3.960 -0.000 0.000 0.289 570 G C -2.279 172.681 174.900 0.100 0.000 1.418 570 G CA -0.091 44.912 45.100 -0.162 0.000 0.818 570 G HN 0.533 nan 8.290 nan 0.000 0.486 571 D N -0.652 119.902 120.400 0.257 0.000 2.757 571 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 571 D C 0.554 177.108 176.300 0.424 0.000 1.168 571 D CA -0.657 53.563 54.000 0.367 0.000 0.870 571 D CB 2.605 43.679 40.800 0.457 0.000 1.411 571 D HN 0.201 nan 8.370 nan 0.000 0.525 572 K N 1.672 122.151 120.400 0.131 0.000 2.280 572 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 572 K C 1.431 178.007 176.600 -0.041 0.000 1.047 572 K CA 0.636 56.827 56.287 -0.160 0.000 0.942 572 K CB 0.086 32.425 32.500 -0.268 0.000 0.739 572 K HN 0.316 nan 8.250 nan 0.000 0.457 573 N N -0.354 118.350 118.700 0.007 0.000 2.519 573 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 573 N C -0.491 174.773 175.510 -0.409 0.000 1.062 573 N CA 0.716 53.633 53.050 -0.222 0.000 0.910 573 N CB 0.159 38.434 38.487 -0.354 0.000 0.958 573 N HN 0.266 nan 8.380 nan 0.000 0.445 574 W N 1.468 122.764 121.300 -0.008 0.000 2.101 574 W HA 0.367 5.027 4.660 -0.000 0.000 0.301 574 W C 1.121 177.654 176.519 0.022 0.000 0.846 574 W CA -1.264 56.082 57.345 0.001 0.000 1.823 574 W CB -0.378 29.077 29.460 -0.009 0.000 2.007 574 W HN -0.041 nan 8.180 nan 0.000 0.373 575 A N 1.895 124.760 122.820 0.075 0.000 2.459 575 A HA -0.422 3.898 4.320 -0.000 0.000 0.260 575 A C 2.005 179.638 177.584 0.081 0.000 2.445 575 A CA 3.927 55.983 52.037 0.032 0.000 1.030 575 A CB -1.439 17.557 19.000 -0.006 0.000 0.575 575 A HN 0.483 nan 8.150 nan 0.000 0.466 576 T N -3.585 111.014 114.554 0.076 0.000 3.113 576 T HA 0.126 4.476 4.350 -0.000 0.000 0.256 576 T C 1.055 175.802 174.700 0.078 0.000 1.131 576 T CA 1.723 63.863 62.100 0.066 0.000 1.074 576 T CB -0.643 68.249 68.868 0.040 0.000 0.944 576 T HN 0.922 nan 8.240 nan 0.000 0.516 577 T N -1.809 112.816 114.554 0.117 0.000 3.085 577 T HA 0.236 4.586 4.350 -0.000 0.000 0.264 577 T C 0.180 174.927 174.700 0.078 0.000 1.019 577 T CA -0.749 61.389 62.100 0.063 0.000 0.910 577 T CB -0.720 68.164 68.868 0.026 0.000 1.059 577 T HN 0.357 nan 8.240 nan 0.000 0.542 578 Y N 4.189 124.502 120.300 0.021 0.000 2.804 578 Y HA 0.009 4.559 4.550 -0.000 0.000 0.338 578 Y C 0.908 176.785 175.900 -0.037 0.000 1.252 578 Y CA 0.041 58.143 58.100 0.003 0.000 1.576 578 Y CB -0.269 38.199 38.460 0.014 0.000 1.223 578 Y HN 0.289 nan 8.280 nan 0.000 0.536 579 Q N 3.136 122.571 119.800 -0.609 0.000 2.480 579 Q HA -0.397 3.943 4.340 -0.000 0.000 0.265 579 Q C 1.528 177.372 176.000 -0.260 0.000 1.072 579 Q CA 1.392 56.865 55.803 -0.550 0.000 1.018 579 Q CB -1.234 27.038 28.738 -0.777 0.000 1.433 579 Q HN 0.930 nan 8.270 nan 0.000 0.513 580 K N 0.577 120.878 120.400 -0.165 0.000 2.103 580 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 580 K C 1.741 178.330 176.600 -0.019 0.000 1.048 580 K CA 1.690 57.932 56.287 -0.074 0.000 0.930 580 K CB 0.178 32.628 32.500 -0.082 0.000 0.716 580 K HN 0.191 nan 8.250 nan 0.000 0.444 581 V N 1.464 121.349 119.914 -0.048 0.000 2.302 581 V HA -0.112 4.007 4.120 -0.000 0.000 0.243 581 V C -1.171 174.976 176.094 0.088 0.000 1.036 581 V CA 1.397 63.726 62.300 0.048 0.000 1.020 581 V CB -1.002 30.835 31.823 0.022 0.000 0.657 581 V HN 0.287 nan 8.190 nan 0.000 0.453 582 P HA -0.202 nan 4.420 nan 0.000 0.216 582 P C 1.665 178.962 177.300 -0.006 0.000 1.153 582 P CA 2.372 65.445 63.100 -0.045 0.000 0.858 582 P CB -0.166 31.425 31.700 -0.182 0.000 0.789 583 A N -0.628 122.180 122.820 -0.021 0.000 1.877 583 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 583 A C 2.177 179.800 177.584 0.064 0.000 1.186 583 A CA 1.625 53.666 52.037 0.007 0.000 0.620 583 A CB -1.856 17.139 19.000 -0.008 0.000 0.822 583 A HN 0.157 nan 8.150 nan 0.000 0.443 584 F N 0.896 120.834 119.950 -0.020 0.000 2.043 584 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 584 F C 1.975 177.784 175.800 0.015 0.000 1.121 584 F CA 2.099 60.097 58.000 -0.003 0.000 1.199 584 F CB -0.442 38.560 39.000 0.002 0.000 0.968 584 F HN 0.202 nan 8.300 nan 0.000 0.478 585 I N 0.283 120.840 120.570 -0.021 0.000 2.163 585 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 585 I C 2.293 178.338 176.117 -0.120 0.000 1.085 585 I CA 1.830 63.084 61.300 -0.078 0.000 1.347 585 I CB -0.728 37.383 38.000 0.185 0.000 1.044 585 I HN 0.233 nan 8.210 nan 0.000 0.408 586 D N 1.064 121.463 120.400 -0.001 0.000 2.087 586 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 586 D C 2.072 178.409 176.300 0.062 0.000 0.993 586 D CA 1.782 55.854 54.000 0.119 0.000 0.828 586 D CB -0.017 40.854 40.800 0.119 0.000 0.968 586 D HN 0.328 nan 8.370 nan 0.000 0.448 587 E N -1.180 119.002 120.200 -0.030 0.000 2.158 587 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 587 E C 2.050 178.562 176.600 -0.148 0.000 0.982 587 E CA 1.009 57.380 56.400 -0.048 0.000 0.823 587 E CB 0.110 29.787 29.700 -0.037 0.000 0.766 587 E HN 0.241 nan 8.360 nan 0.000 0.468 588 T N 1.227 115.586 114.554 -0.325 0.000 2.821 588 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 588 T C 1.599 176.105 174.700 -0.323 0.000 1.046 588 T CA 0.478 62.318 62.100 -0.433 0.000 1.139 588 T CB -0.088 68.251 68.868 -0.882 0.000 0.871 588 T HN 0.012 nan 8.240 nan 0.000 0.454 589 L N 1.219 122.256 121.223 -0.310 0.000 2.187 589 L HA 0.057 4.397 4.340 -0.000 0.000 0.213 589 L C 2.501 179.274 176.870 -0.163 0.000 1.100 589 L CA 1.305 55.955 54.840 -0.316 0.000 0.765 589 L CB -1.135 40.566 42.059 -0.596 0.000 0.904 589 L HN 0.251 nan 8.230 nan 0.000 0.437 590 A N -1.367 121.419 122.820 -0.056 0.000 1.984 590 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 590 A C 1.914 179.488 177.584 -0.016 0.000 1.173 590 A CA 0.719 52.777 52.037 0.035 0.000 0.673 590 A CB -0.508 18.550 19.000 0.096 0.000 0.830 590 A HN 0.304 nan 8.150 nan 0.000 0.453 591 A N -0.478 122.304 122.820 -0.064 0.000 2.543 591 A HA 0.368 4.688 4.320 -0.000 0.000 0.258 591 A C 0.873 178.404 177.584 -0.088 0.000 1.391 591 A CA 0.191 52.189 52.037 -0.066 0.000 1.066 591 A CB -0.446 18.509 19.000 -0.075 0.000 0.972 591 A HN 0.386 nan 8.150 nan 0.000 0.560 592 K N -0.962 119.388 120.400 -0.082 0.000 2.614 592 K HA 0.230 4.550 4.320 -0.000 0.000 0.192 592 K C 0.248 176.819 176.600 -0.049 0.000 1.398 592 K CA 0.378 56.608 56.287 -0.094 0.000 1.074 592 K CB 0.950 33.349 32.500 -0.168 0.000 1.182 592 K HN 0.846 nan 8.250 nan 0.000 0.604 593 G N 1.993 110.784 108.800 -0.014 0.000 3.035 593 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 593 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 593 G C -0.368 174.571 174.900 0.065 0.000 1.063 593 G CA -0.242 44.872 45.100 0.024 0.000 1.109 593 G HN 0.302 nan 8.290 nan 0.000 0.563 594 A N 0.670 123.550 122.820 0.100 0.000 2.327 594 A HA 0.785 5.104 4.320 -0.000 0.000 0.283 594 A C 0.695 178.392 177.584 0.189 0.000 1.127 594 A CA -0.396 51.766 52.037 0.208 0.000 0.810 594 A CB 0.709 19.887 19.000 0.296 0.000 1.066 594 A HN 0.346 nan 8.150 nan 0.000 0.492 595 E N 1.919 122.263 120.200 0.239 0.000 2.723 595 E HA 0.014 4.364 4.350 -0.000 0.000 0.219 595 E C -0.398 176.198 176.600 -0.008 0.000 1.060 595 E CA -0.359 56.117 56.400 0.127 0.000 1.291 595 E CB 0.044 29.819 29.700 0.125 0.000 1.265 595 E HN 0.690 nan 8.360 nan 0.000 0.438 596 N N 1.964 120.625 118.700 -0.065 0.000 2.360 596 N HA -0.081 4.659 4.740 -0.000 0.000 0.292 596 N C 0.824 176.173 175.510 -0.268 0.000 1.330 596 N CA 0.239 53.033 53.050 -0.427 0.000 1.009 596 N CB 0.091 38.404 38.487 -0.290 0.000 1.419 596 N HN 0.334 nan 8.380 nan 0.000 0.487 597 I N 1.163 121.540 120.570 -0.322 0.000 3.059 597 I HA 0.010 4.180 4.170 -0.000 0.000 0.270 597 I C 0.811 176.822 176.117 -0.178 0.000 1.238 597 I CA 0.222 61.355 61.300 -0.279 0.000 1.478 597 I CB -0.019 37.701 38.000 -0.466 0.000 1.097 597 I HN 0.450 nan 8.210 nan 0.000 0.455 598 A N 0.492 123.201 122.820 -0.185 0.000 2.437 598 A HA 0.346 4.666 4.320 -0.000 0.000 0.293 598 A C -0.932 176.639 177.584 -0.020 0.000 1.038 598 A CA -0.707 51.260 52.037 -0.117 0.000 0.708 598 A CB 0.913 19.791 19.000 -0.203 0.000 1.251 598 A HN -0.050 nan 8.150 nan 0.000 0.409 599 D N 1.475 121.894 120.400 0.031 0.000 2.423 599 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 599 D C 0.863 177.323 176.300 0.267 0.000 1.142 599 D CA 0.446 54.501 54.000 0.092 0.000 0.884 599 D CB 0.680 41.525 40.800 0.075 0.000 1.199 599 D HN 0.639 nan 8.370 nan 0.000 0.438 600 R N 0.441 121.045 120.500 0.173 0.000 2.802 600 R HA 0.179 4.519 4.340 -0.000 0.000 0.264 600 R C 0.073 176.411 176.300 0.064 0.000 0.996 600 R CA 0.357 56.520 56.100 0.104 0.000 1.123 600 R CB 0.264 30.555 30.300 -0.015 0.000 0.996 600 R HN 0.451 nan 8.270 nan 0.000 0.444 601 G N 1.667 110.226 108.800 -0.402 0.000 2.591 601 G HA2 0.381 4.341 3.960 -0.000 0.000 0.306 601 G HA3 0.381 4.341 3.960 -0.000 0.000 0.306 601 G C -1.507 172.921 174.900 -0.786 0.000 1.334 601 G CA -0.620 44.204 45.100 -0.461 0.000 0.981 601 G HN 0.611 nan 8.290 nan 0.000 0.491 602 E N -0.281 119.619 120.200 -0.499 0.000 2.256 602 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 602 E C -0.708 175.679 176.600 -0.355 0.000 0.892 602 E CA -0.991 55.078 56.400 -0.552 0.000 0.775 602 E CB 2.625 32.183 29.700 -0.236 0.000 1.207 602 E HN 0.622 nan 8.360 nan 0.000 0.420 603 A N 2.214 124.834 122.820 -0.334 0.000 2.335 603 A HA 0.352 4.672 4.320 -0.000 0.000 0.304 603 A C -1.273 176.396 177.584 0.142 0.000 1.118 603 A CA -0.725 51.353 52.037 0.069 0.000 0.757 603 A CB 1.120 20.278 19.000 0.263 0.000 1.188 603 A HN 0.550 nan 8.150 nan 0.000 0.460 604 D N 2.863 123.409 120.400 0.245 0.000 2.359 604 D HA 0.538 5.178 4.640 -0.000 0.000 0.230 604 D C 1.099 177.583 176.300 0.306 0.000 1.118 604 D CA 0.398 54.557 54.000 0.266 0.000 0.844 604 D CB 1.482 42.391 40.800 0.182 0.000 1.059 604 D HN 0.502 nan 8.370 nan 0.000 0.493 605 A N 2.751 125.706 122.820 0.225 0.000 2.019 605 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 605 A C 2.034 179.763 177.584 0.242 0.000 1.164 605 A CA 1.039 53.170 52.037 0.158 0.000 0.644 605 A CB -0.130 18.862 19.000 -0.013 0.000 0.805 605 A HN 0.489 nan 8.150 nan 0.000 0.449 606 S N -1.230 114.585 115.700 0.190 0.000 2.607 606 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 606 S C 0.764 175.442 174.600 0.130 0.000 0.969 606 S CA 0.792 59.073 58.200 0.134 0.000 0.927 606 S CB -0.181 63.060 63.200 0.069 0.000 0.772 606 S HN 0.726 nan 8.310 nan 0.000 0.533 607 D N 0.263 120.773 120.400 0.183 0.000 2.805 607 D HA 0.112 4.752 4.640 -0.000 0.000 0.119 607 D C -1.052 175.280 176.300 0.052 0.000 1.340 607 D CA -0.141 53.920 54.000 0.102 0.000 1.526 607 D CB 0.112 40.942 40.800 0.050 0.000 1.924 607 D HN 0.022 nan 8.370 nan 0.000 0.210 608 D N 0.440 120.838 120.400 -0.005 0.000 2.683 608 D HA 0.179 4.818 4.640 -0.000 0.000 0.309 608 D C 0.830 177.046 176.300 -0.141 0.000 1.238 608 D CA -0.401 53.491 54.000 -0.181 0.000 0.936 608 D CB -0.717 40.028 40.800 -0.092 0.000 1.001 608 D HN 0.204 nan 8.370 nan 0.000 0.505 609 F N 0.080 120.096 119.950 0.110 0.000 2.269 609 F HA 0.034 4.561 4.527 -0.000 0.000 0.301 609 F C 1.840 177.768 175.800 0.214 0.000 1.082 609 F CA 0.589 58.681 58.000 0.153 0.000 1.360 609 F CB -0.452 38.617 39.000 0.115 0.000 1.041 609 F HN 0.222 nan 8.300 nan 0.000 0.512 610 E N 0.853 120.957 120.200 -0.159 0.000 2.299 610 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 610 E C 2.469 179.131 176.600 0.103 0.000 0.998 610 E CA 0.609 57.083 56.400 0.123 0.000 0.851 610 E CB -0.361 29.359 29.700 0.033 0.000 0.795 610 E HN 0.462 nan 8.360 nan 0.000 0.492 611 G N 0.574 109.379 108.800 0.008 0.000 2.484 611 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 611 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 611 G C 1.598 176.563 174.900 0.109 0.000 1.219 611 G CA 1.586 46.708 45.100 0.036 0.000 0.791 611 G HN 0.299 nan 8.290 nan 0.000 0.550 612 T N 0.095 114.744 114.554 0.158 0.000 2.759 612 T HA -0.237 4.112 4.350 -0.000 0.000 0.269 612 T C 2.057 176.988 174.700 0.386 0.000 1.042 612 T CA 1.481 63.719 62.100 0.230 0.000 1.140 612 T CB -0.414 68.594 68.868 0.234 0.000 0.864 612 T HN 0.340 nan 8.240 nan 0.000 0.455 613 Y N 2.525 123.003 120.300 0.296 0.000 2.224 613 Y HA -0.116 4.434 4.550 -0.000 0.000 0.289 613 Y C 2.432 178.411 175.900 0.132 0.000 1.146 613 Y CA 1.503 59.719 58.100 0.194 0.000 1.182 613 Y CB -0.547 37.947 38.460 0.057 0.000 0.983 613 Y HN 0.298 nan 8.280 nan 0.000 0.524 614 E N 0.321 120.496 120.200 -0.042 0.000 2.047 614 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 614 E C 1.904 178.491 176.600 -0.022 0.000 0.987 614 E CA 1.905 58.231 56.400 -0.122 0.000 0.799 614 E CB -0.316 29.371 29.700 -0.022 0.000 0.752 614 E HN 0.644 nan 8.360 nan 0.000 0.449 615 E N -0.271 119.960 120.200 0.052 0.000 2.023 615 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 615 E C 1.764 178.335 176.600 -0.047 0.000 1.003 615 E CA 1.430 57.836 56.400 0.010 0.000 0.809 615 E CB -0.573 29.088 29.700 -0.064 0.000 0.755 615 E HN 0.458 nan 8.360 nan 0.000 0.449 616 W N 2.079 123.300 121.300 -0.131 0.000 2.325 616 W HA -0.205 4.455 4.660 -0.000 0.000 0.299 616 W C 2.327 178.751 176.519 -0.160 0.000 1.215 616 W CA 1.744 59.031 57.345 -0.097 0.000 1.244 616 W CB -0.047 29.496 29.460 0.138 0.000 1.140 616 W HN -0.115 nan 8.180 nan 0.000 0.523 617 R N -0.001 120.346 120.500 -0.255 0.000 2.070 617 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 617 R C 2.296 178.279 176.300 -0.529 0.000 1.138 617 R CA 1.879 57.608 56.100 -0.618 0.000 0.936 617 R CB -0.429 29.580 30.300 -0.484 0.000 0.839 617 R HN 0.074 nan 8.270 nan 0.000 0.429 618 E N -0.037 120.082 120.200 -0.135 0.000 2.031 618 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 618 E C 1.997 178.576 176.600 -0.035 0.000 0.994 618 E CA 1.543 57.954 56.400 0.019 0.000 0.800 618 E CB -0.661 29.082 29.700 0.071 0.000 0.752 618 E HN 0.508 nan 8.360 nan 0.000 0.447 619 H N 0.220 119.174 119.070 -0.194 0.000 2.390 619 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 619 H C 1.985 177.126 175.328 -0.313 0.000 1.106 619 H CA 1.524 57.457 56.048 -0.192 0.000 1.297 619 H CB -0.289 29.378 29.762 -0.159 0.000 1.375 619 H HN 0.081 nan 8.280 nan 0.000 0.509 620 M N -0.421 118.888 119.600 -0.486 0.000 2.067 620 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 620 M C 1.544 177.572 176.300 -0.454 0.000 1.069 620 M CA 1.690 56.525 55.300 -0.776 0.000 1.117 620 M CB -0.760 30.866 32.600 -1.624 0.000 1.334 620 M HN 0.406 nan 8.290 nan 0.000 0.407 621 W N 0.544 121.702 121.300 -0.236 0.000 2.321 621 W HA -0.239 4.420 4.660 -0.000 0.000 0.306 621 W C 2.467 178.976 176.519 -0.016 0.000 1.217 621 W CA 1.080 58.360 57.345 -0.108 0.000 1.257 621 W CB -0.665 28.740 29.460 -0.091 0.000 1.145 621 W HN 0.310 nan 8.180 nan 0.000 0.509 622 S N 0.214 116.016 115.700 0.170 0.000 2.368 622 S HA -0.196 4.273 4.470 -0.000 0.000 0.224 622 S C 1.220 175.874 174.600 0.090 0.000 1.029 622 S CA 1.560 59.825 58.200 0.107 0.000 0.988 622 S CB -0.720 62.494 63.200 0.024 0.000 0.838 622 S HN 0.246 nan 8.310 nan 0.000 0.462 623 D N 1.402 121.819 120.400 0.029 0.000 2.116 623 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 623 D C 1.993 178.350 176.300 0.096 0.000 0.998 623 D CA 0.897 54.911 54.000 0.025 0.000 0.836 623 D CB -0.593 40.174 40.800 -0.055 0.000 0.951 623 D HN 0.223 nan 8.370 nan 0.000 0.449 624 V N 0.993 120.997 119.914 0.149 0.000 2.719 624 V HA -0.118 4.002 4.120 -0.000 0.000 0.252 624 V C 2.257 178.652 176.094 0.503 0.000 1.065 624 V CA 1.220 63.724 62.300 0.339 0.000 1.086 624 V CB -0.369 31.739 31.823 0.474 0.000 0.700 624 V HN 0.163 nan 8.190 nan 0.000 0.467 625 A N 0.486 123.526 122.820 0.367 0.000 1.827 625 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 625 A C 2.495 180.224 177.584 0.241 0.000 1.212 625 A CA 2.359 54.576 52.037 0.300 0.000 0.624 625 A CB -1.357 17.765 19.000 0.203 0.000 0.853 625 A HN 0.598 nan 8.150 nan 0.000 0.450 626 A N -1.726 121.188 122.820 0.157 0.000 1.940 626 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 626 A C 2.141 179.775 177.584 0.083 0.000 1.190 626 A CA 2.336 54.430 52.037 0.095 0.000 0.647 626 A CB -1.133 17.904 19.000 0.061 0.000 0.821 626 A HN 0.872 nan 8.150 nan 0.000 0.457 627 Y N -0.658 119.617 120.300 -0.042 0.000 2.053 627 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 627 Y C 1.713 177.476 175.900 -0.228 0.000 1.159 627 Y CA 2.438 60.404 58.100 -0.223 0.000 1.125 627 Y CB -0.364 37.826 38.460 -0.449 0.000 0.969 627 Y HN 0.324 nan 8.280 nan 0.000 0.492 628 F N -0.726 119.382 119.950 0.263 0.000 2.480 628 F HA 0.183 4.710 4.527 -0.000 0.000 0.212 628 F C 0.906 176.735 175.800 0.047 0.000 1.113 628 F CA -0.025 58.061 58.000 0.143 0.000 0.970 628 F CB -0.958 38.143 39.000 0.168 0.000 1.177 628 F HN -0.052 nan 8.300 nan 0.000 0.663 629 N N -0.595 118.301 118.700 0.327 0.000 2.592 629 N HA 0.640 5.380 4.740 -0.000 0.000 0.292 629 N C -1.567 173.991 175.510 0.081 0.000 1.260 629 N CA -0.641 52.478 53.050 0.115 0.000 0.910 629 N CB 2.282 40.774 38.487 0.008 0.000 1.257 629 N HN 0.280 nan 8.380 nan 0.000 0.569 630 L N 0.000 121.236 121.223 0.022 0.000 2.949 630 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 630 L CA 0.000 54.851 54.840 0.019 0.000 0.813 630 L CB 0.000 42.077 42.059 0.030 0.000 0.961 630 L HN 0.000 nan 8.230 nan 0.000 0.502