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 1vhi_1_A DATA FIRST_RESID 469 DATA SEQUENCE MGQGGSNPKF ENIAEGLRAL LARSHVERTT DEGTWVAGVF VYGGSKTSLY DATA SEQUENCE NLRRGTALAI PQCRLTPLSR LPFGMAPGPG PQPGPLRESI VCYFMVFLQT DATA SEQUENCE HIFAEVLKDA IKDLVMTKPA PTCNIRVTVC SFDDGVDLP 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 469 M HA 0.000 nan 4.480 nan 0.000 0.227 469 M C 0.000 176.286 176.300 -0.024 0.000 1.140 469 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 469 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 470 G N 1.626 110.408 108.800 -0.030 0.000 2.557 470 G HA2 0.311 nan 3.960 nan 0.000 0.302 470 G HA3 0.311 nan 3.960 nan 0.000 0.302 470 G C -1.916 172.973 174.900 -0.020 0.000 1.311 470 G CA -1.455 43.628 45.100 -0.027 0.000 1.030 470 G HN 0.109 8.360 8.290 -0.035 0.018 0.509 471 Q N -0.404 119.386 119.800 -0.016 0.000 2.255 471 Q HA -0.285 nan 4.340 nan 0.000 0.280 471 Q C 1.157 177.149 176.000 -0.012 0.000 1.068 471 Q CA 1.175 56.971 55.803 -0.011 0.000 0.911 471 Q CB 0.505 29.238 28.738 -0.008 0.000 1.157 471 Q HN 0.385 8.645 8.270 -0.017 0.000 0.380 472 G N 5.426 114.219 108.800 -0.011 0.000 2.147 472 G HA2 -0.290 nan 3.960 nan 0.000 0.244 472 G HA3 -0.290 nan 3.960 nan 0.000 0.244 472 G C -0.189 174.703 174.900 -0.013 0.000 1.005 472 G CA -0.278 44.815 45.100 -0.011 0.000 0.713 472 G HN 0.675 8.959 8.290 -0.009 0.000 0.515 473 G N -1.783 107.008 108.800 -0.015 0.000 2.137 473 G HA2 -0.367 nan 3.960 nan 0.000 0.237 473 G HA3 -0.367 nan 3.960 nan 0.000 0.237 473 G C -1.091 173.795 174.900 -0.023 0.000 1.002 473 G CA -0.038 45.052 45.100 -0.017 0.000 0.702 473 G HN 0.194 8.381 8.290 -0.014 0.094 0.515 474 S N -1.116 114.566 115.700 -0.030 0.000 2.570 474 S HA 0.138 nan 4.470 nan 0.000 0.270 474 S C -2.153 172.411 174.600 -0.060 0.000 1.149 474 S CA -0.697 57.478 58.200 -0.042 0.000 0.837 474 S CB 3.221 66.398 63.200 -0.038 0.000 1.124 474 S HN -0.589 7.704 8.310 -0.028 0.000 0.465 475 N N 1.677 120.327 118.700 -0.084 0.000 2.335 475 N HA 0.461 nan 4.740 nan 0.000 0.304 475 N C -2.597 172.797 175.510 -0.194 0.000 1.135 475 N CA -1.998 50.974 53.050 -0.129 0.000 0.817 475 N CB 1.011 39.422 38.487 -0.126 0.000 1.294 475 N HN -0.014 8.319 8.380 -0.078 0.000 0.497 476 P HA 0.058 nan 4.420 nan 0.000 0.268 476 P C 0.408 177.377 177.300 -0.552 0.000 1.204 476 P CA -0.393 62.425 63.100 -0.471 0.000 0.768 476 P CB 0.947 32.195 31.700 -0.754 0.000 0.842 477 K N 3.488 123.712 120.400 -0.294 0.000 2.228 477 K HA -0.334 nan 4.320 nan 0.000 0.205 477 K C 1.426 177.959 176.600 -0.111 0.000 1.045 477 K CA 3.089 59.293 56.287 -0.139 0.000 0.931 477 K CB -0.127 32.374 32.500 0.002 0.000 0.727 477 K HN 0.563 8.706 8.250 -0.178 0.000 0.458 478 F N -5.952 113.998 119.950 -0.001 0.000 2.512 478 F HA 0.082 nan 4.527 nan 0.000 0.296 478 F C 1.657 177.441 175.800 -0.027 0.000 1.110 478 F CA 0.738 58.719 58.000 -0.033 0.000 1.446 478 F CB -1.183 37.772 39.000 -0.075 0.000 1.092 478 F HN -0.456 7.480 8.300 -0.561 0.027 0.554 479 E N 1.675 121.601 120.200 -0.456 0.000 2.072 479 E HA -0.339 nan 4.350 nan 0.000 0.191 479 E C 2.175 178.720 176.600 -0.093 0.000 0.985 479 E CA 3.537 59.812 56.400 -0.208 0.000 0.801 479 E CB -0.392 29.092 29.700 -0.361 0.000 0.750 479 E HN 0.229 7.838 8.360 -1.016 0.141 0.452 480 N N -0.833 117.797 118.700 -0.117 0.000 2.309 480 N HA -0.226 nan 4.740 nan 0.000 0.182 480 N C 2.590 178.092 175.510 -0.013 0.000 1.018 480 N CA 2.849 55.866 53.050 -0.055 0.000 0.876 480 N CB -0.322 38.130 38.487 -0.059 0.000 0.972 480 N HN -0.639 7.624 8.380 -0.195 0.000 0.434 481 I N 0.570 121.147 120.570 0.011 0.000 2.233 481 I HA -0.441 nan 4.170 nan 0.000 0.243 481 I C 0.893 177.034 176.117 0.040 0.000 1.093 481 I CA 4.004 65.324 61.300 0.035 0.000 1.380 481 I CB -0.233 37.802 38.000 0.058 0.000 1.067 481 I HN -0.633 7.485 8.210 0.008 0.097 0.413 482 A N -0.180 122.672 122.820 0.054 0.000 1.873 482 A HA -0.412 nan 4.320 nan 0.000 0.218 482 A C 2.163 179.772 177.584 0.041 0.000 1.193 482 A CA 3.701 55.772 52.037 0.057 0.000 0.629 482 A CB -1.157 17.888 19.000 0.075 0.000 0.826 482 A HN 0.130 8.320 8.150 0.066 0.000 0.447 483 E N -2.158 118.058 120.200 0.026 0.000 2.077 483 E HA -0.307 nan 4.350 nan 0.000 0.193 483 E C 2.825 179.436 176.600 0.019 0.000 0.989 483 E CA 2.708 59.120 56.400 0.019 0.000 0.800 483 E CB -0.247 29.456 29.700 0.005 0.000 0.746 483 E HN -0.279 8.092 8.360 0.019 0.000 0.452 484 G N -0.551 108.258 108.800 0.016 0.000 2.418 484 G HA2 -0.267 nan 3.960 nan 0.000 0.217 484 G HA3 -0.267 nan 3.960 nan 0.000 0.217 484 G C 1.387 176.299 174.900 0.020 0.000 1.158 484 G CA 1.970 47.078 45.100 0.014 0.000 0.771 484 G HN -0.319 7.979 8.290 0.014 0.000 0.545 485 L N 1.346 122.586 121.223 0.028 0.000 2.012 485 L HA -0.491 nan 4.340 nan 0.000 0.210 485 L C 2.192 179.088 176.870 0.043 0.000 1.073 485 L CA 3.083 57.944 54.840 0.035 0.000 0.748 485 L CB -0.518 41.569 42.059 0.047 0.000 0.891 485 L HN 0.171 8.419 8.230 0.030 0.000 0.431 486 R N -1.770 118.757 120.500 0.046 0.000 2.103 486 R HA -0.464 nan 4.340 nan 0.000 0.242 486 R C 2.292 178.613 176.300 0.035 0.000 1.142 486 R CA 3.648 59.777 56.100 0.048 0.000 0.960 486 R CB -0.369 29.957 30.300 0.044 0.000 0.858 486 R HN -0.057 8.240 8.270 0.044 0.000 0.439 487 A N -0.469 122.367 122.820 0.025 0.000 1.873 487 A HA -0.185 nan 4.320 nan 0.000 0.215 487 A C 2.239 179.827 177.584 0.007 0.000 1.186 487 A CA 2.923 54.969 52.037 0.017 0.000 0.616 487 A CB -0.772 18.236 19.000 0.013 0.000 0.823 487 A HN -0.373 7.787 8.150 0.025 0.004 0.442 488 L N -2.102 119.126 121.223 0.008 0.000 2.012 488 L HA -0.380 nan 4.340 nan 0.000 0.210 488 L C 2.874 179.739 176.870 -0.008 0.000 1.073 488 L CA 2.771 57.611 54.840 -0.000 0.000 0.748 488 L CB -0.227 41.834 42.059 0.003 0.000 0.891 488 L HN -0.490 7.748 8.230 0.013 0.000 0.431 489 L N -1.235 119.995 121.223 0.012 0.000 2.141 489 L HA -0.261 nan 4.340 nan 0.000 0.209 489 L C 2.096 178.928 176.870 -0.065 0.000 1.094 489 L CA 2.094 56.948 54.840 0.023 0.000 0.763 489 L CB -1.401 40.720 42.059 0.104 0.000 0.908 489 L HN 0.293 8.538 8.230 0.025 0.000 0.437 490 A N -0.968 121.815 122.820 -0.062 0.000 2.076 490 A HA -0.255 nan 4.320 nan 0.000 0.220 490 A C 1.307 178.736 177.584 -0.259 0.000 1.160 490 A CA 2.575 54.542 52.037 -0.117 0.000 0.653 490 A CB -0.876 18.127 19.000 0.004 0.000 0.801 490 A HN 0.045 8.102 8.150 -0.013 0.085 0.455 491 R N -4.174 116.228 120.500 -0.162 0.000 2.189 491 R HA -0.162 nan 4.340 nan 0.000 0.218 491 R C -0.111 176.071 176.300 -0.197 0.000 1.074 491 R CA 1.204 57.224 56.100 -0.132 0.000 0.991 491 R CB 0.599 30.869 30.300 -0.051 0.000 0.883 491 R HN -0.405 7.661 8.270 -0.095 0.147 0.457 492 S N -1.224 114.315 115.700 -0.267 0.000 2.561 492 S HA 0.204 nan 4.470 nan 0.000 0.303 492 S C -0.902 173.560 174.600 -0.231 0.000 1.110 492 S CA -0.448 57.661 58.200 -0.152 0.000 1.034 492 S CB 1.732 64.919 63.200 -0.022 0.000 1.010 492 S HN -0.475 7.526 8.310 -0.286 0.138 0.482 493 H N 4.949 124.044 119.070 0.042 0.000 2.375 493 H HA 0.142 nan 4.556 nan 0.000 0.230 493 H C -0.382 174.955 175.328 0.014 0.000 1.511 493 H CA -0.735 55.327 56.048 0.022 0.000 1.215 493 H CB -1.579 28.189 29.762 0.010 0.000 1.580 493 H HN 0.334 8.681 8.280 0.110 0.000 0.537 494 V N -0.749 119.225 119.914 0.100 0.000 3.336 494 V HA 0.207 nan 4.120 nan 0.000 0.304 494 V C -0.213 175.889 176.094 0.013 0.000 1.073 494 V CA -2.145 60.202 62.300 0.078 0.000 1.074 494 V CB 0.937 32.833 31.823 0.122 0.000 1.161 494 V HN -0.288 7.957 8.190 0.092 0.000 0.460 495 E N -0.236 119.965 120.200 0.002 0.000 2.343 495 E HA 0.120 nan 4.350 nan 0.000 0.269 495 E C 0.825 177.345 176.600 -0.134 0.000 1.047 495 E CA -0.132 56.231 56.400 -0.062 0.000 0.874 495 E CB 0.996 30.680 29.700 -0.027 0.000 1.033 495 E HN 0.218 8.599 8.360 0.034 0.000 0.409 496 R N -0.217 120.129 120.500 -0.256 0.000 2.250 496 R HA 0.109 nan 4.340 nan 0.000 0.194 496 R C -0.873 175.333 176.300 -0.156 0.000 0.927 496 R CA 0.878 56.737 56.100 -0.402 0.000 1.052 496 R CB 0.878 30.815 30.300 -0.605 0.000 1.055 496 R HN 0.429 8.576 8.270 -0.206 0.000 0.537 497 T N -6.668 107.809 114.554 -0.128 0.000 2.883 497 T HA 0.485 nan 4.350 nan 0.000 0.296 497 T C -0.895 173.742 174.700 -0.105 0.000 1.117 497 T CA -1.583 60.443 62.100 -0.124 0.000 1.006 497 T CB 3.104 71.901 68.868 -0.118 0.000 1.191 497 T HN -0.692 7.471 8.240 -0.128 0.000 0.508 498 T N -1.638 112.839 114.554 -0.128 0.000 2.927 498 T HA 0.385 nan 4.350 nan 0.000 0.286 498 T C -0.221 174.424 174.700 -0.092 0.000 1.040 498 T CA -1.313 60.729 62.100 -0.096 0.000 1.010 498 T CB 1.839 70.651 68.868 -0.094 0.000 1.177 498 T HN 0.008 8.433 8.240 -0.182 -0.294 0.546 499 D N -0.018 120.344 120.400 -0.064 0.000 2.149 499 D HA -0.130 nan 4.640 nan 0.000 0.201 499 D C 0.932 177.196 176.300 -0.061 0.000 0.972 499 D CA 2.216 56.184 54.000 -0.053 0.000 0.835 499 D CB 0.069 40.848 40.800 -0.035 0.000 0.966 499 D HN 0.360 8.699 8.370 -0.051 0.000 0.476 500 E N -1.639 118.521 120.200 -0.066 0.000 2.077 500 E HA -0.137 nan 4.350 nan 0.000 0.193 500 E C 0.790 177.320 176.600 -0.117 0.000 0.989 500 E CA 0.513 56.871 56.400 -0.070 0.000 0.800 500 E CB 0.380 30.045 29.700 -0.057 0.000 0.746 500 E HN 0.065 8.390 8.360 -0.060 0.000 0.452 501 G N -0.940 107.746 108.800 -0.190 0.000 2.148 501 G HA2 -0.416 nan 3.960 nan 0.000 0.254 501 G HA3 -0.416 nan 3.960 nan 0.000 0.254 501 G C -0.753 173.844 174.900 -0.505 0.000 0.981 501 G CA 0.193 45.108 45.100 -0.310 0.000 0.670 501 G HN -0.307 7.874 8.290 -0.181 0.000 0.528 502 T N -4.699 109.626 114.554 -0.382 0.000 2.910 502 T HA 0.105 nan 4.350 nan 0.000 0.293 502 T C 0.549 174.991 174.700 -0.431 0.000 1.015 502 T CA -1.698 60.217 62.100 -0.308 0.000 1.094 502 T CB 0.902 69.713 68.868 -0.096 0.000 0.968 502 T HN -0.827 7.212 8.240 -0.266 0.041 0.521 503 W N 3.295 124.618 121.300 0.038 0.000 2.289 503 W HA 0.218 nan 4.660 nan 0.000 0.342 503 W C 0.571 177.201 176.519 0.185 0.000 0.958 503 W CA -0.981 56.418 57.345 0.091 0.000 1.492 503 W CB -0.672 28.787 29.460 -0.002 0.000 1.336 503 W HN 0.389 8.656 8.180 0.145 0.000 0.371 504 V N -1.896 118.194 119.914 0.294 0.000 3.661 504 V HA 0.451 nan 4.120 nan 0.000 0.271 504 V C -1.284 174.952 176.094 0.236 0.000 1.315 504 V CA -1.231 61.236 62.300 0.278 0.000 1.072 504 V CB 0.386 32.267 31.823 0.097 0.000 0.830 504 V HN -0.020 8.273 8.190 0.171 0.000 0.443 505 A N -1.943 121.000 122.820 0.204 0.000 2.530 505 A HA 0.886 nan 4.320 nan 0.000 0.288 505 A C -2.374 175.376 177.584 0.277 0.000 1.172 505 A CA -1.500 50.582 52.037 0.074 0.000 0.733 505 A CB 3.216 22.109 19.000 -0.178 0.000 1.320 505 A HN -0.315 8.028 8.150 0.321 0.000 0.419 506 G N -3.877 105.000 108.800 0.129 0.000 2.548 506 G HA2 0.535 nan 3.960 nan 0.000 0.301 506 G HA3 0.535 nan 3.960 nan 0.000 0.301 506 G C -3.067 171.843 174.900 0.017 0.000 1.349 506 G CA 0.329 45.498 45.100 0.116 0.000 0.792 506 G HN -0.172 8.132 8.290 0.022 0.000 0.481 507 V N -0.598 119.311 119.914 -0.008 0.000 2.760 507 V HA 0.748 nan 4.120 nan 0.000 0.309 507 V C -2.357 173.734 176.094 -0.005 0.000 1.077 507 V CA -1.253 61.032 62.300 -0.025 0.000 0.910 507 V CB 3.856 35.630 31.823 -0.082 0.000 1.008 507 V HN -0.220 7.955 8.190 -0.025 0.000 0.424 508 F N 7.841 127.722 119.950 -0.114 0.000 2.403 508 F HA 0.593 nan 4.527 nan 0.000 0.355 508 F C -2.082 173.682 175.800 -0.060 0.000 1.119 508 F CA -1.727 56.223 58.000 -0.083 0.000 1.007 508 F CB 2.620 41.588 39.000 -0.053 0.000 1.194 508 F HN 0.535 8.935 8.300 0.167 0.000 0.443 509 V N 8.155 127.770 119.914 -0.497 0.000 2.417 509 V HA 0.706 nan 4.120 nan 0.000 0.291 509 V C -2.073 173.858 176.094 -0.270 0.000 1.024 509 V CA -1.347 60.677 62.300 -0.460 0.000 0.861 509 V CB 0.583 31.815 31.823 -0.984 0.000 0.985 509 V HN 0.672 8.381 8.190 -0.801 0.000 0.436 510 Y N 1.132 121.314 120.300 -0.197 0.000 2.625 510 Y HA 0.763 nan 4.550 nan 0.000 0.338 510 Y C -1.341 174.553 175.900 -0.010 0.000 1.123 510 Y CA -2.492 55.561 58.100 -0.078 0.000 1.046 510 Y CB 2.323 40.796 38.460 0.022 0.000 1.299 510 Y HN 0.713 8.840 8.280 -0.255 0.000 0.464 511 G N 0.544 109.437 108.800 0.155 0.000 2.545 511 G HA2 -0.489 nan 3.960 nan 0.000 0.216 511 G HA3 -0.489 nan 3.960 nan 0.000 0.216 511 G C -0.507 174.410 174.900 0.028 0.000 1.314 511 G CA -0.332 44.802 45.100 0.057 0.000 0.906 511 G HN 0.358 8.781 8.290 0.221 0.000 0.563 512 G N 0.927 109.730 108.800 0.005 0.000 2.889 512 G HA2 -0.409 nan 3.960 nan 0.000 0.308 512 G HA3 -0.409 nan 3.960 nan 0.000 0.308 512 G C -1.353 173.567 174.900 0.033 0.000 1.248 512 G CA 0.775 45.884 45.100 0.016 0.000 0.982 512 G HN -0.239 8.045 8.290 -0.010 0.000 0.571 513 S N 1.658 117.386 115.700 0.046 0.000 2.633 513 S HA 0.067 nan 4.470 nan 0.000 0.271 513 S C -0.064 174.569 174.600 0.055 0.000 1.112 513 S CA -0.290 57.937 58.200 0.044 0.000 0.828 513 S CB 1.594 64.815 63.200 0.036 0.000 1.086 513 S HN -0.505 7.838 8.310 0.055 0.000 0.461 514 K N 3.084 123.511 120.400 0.045 0.000 2.148 514 K HA -0.153 nan 4.320 nan 0.000 0.204 514 K C 1.349 177.993 176.600 0.073 0.000 1.050 514 K CA 3.455 59.771 56.287 0.049 0.000 0.942 514 K CB -0.225 32.286 32.500 0.017 0.000 0.724 514 K HN 0.581 8.851 8.250 0.032 0.000 0.446 515 T N 0.821 115.411 114.554 0.060 0.000 2.896 515 T HA -0.057 nan 4.350 nan 0.000 0.263 515 T C 2.360 177.137 174.700 0.128 0.000 1.050 515 T CA 3.394 65.548 62.100 0.091 0.000 1.140 515 T CB -0.449 68.448 68.868 0.049 0.000 0.877 515 T HN -0.097 8.166 8.240 0.039 0.001 0.457 516 S N 3.557 119.312 115.700 0.092 0.000 2.359 516 S HA -0.366 nan 4.470 nan 0.000 0.223 516 S C 1.868 176.532 174.600 0.106 0.000 1.039 516 S CA 4.265 62.518 58.200 0.088 0.000 1.042 516 S CB -0.374 62.864 63.200 0.063 0.000 0.915 516 S HN -0.564 7.789 8.310 0.071 0.000 0.439 517 L N 0.358 121.653 121.223 0.119 0.000 2.093 517 L HA -0.361 nan 4.340 nan 0.000 0.208 517 L C 1.723 178.603 176.870 0.018 0.000 1.085 517 L CA 2.867 57.800 54.840 0.155 0.000 0.755 517 L CB -0.353 41.831 42.059 0.209 0.000 0.904 517 L HN 0.036 8.330 8.230 0.107 0.000 0.435 518 Y N -0.113 120.139 120.300 -0.081 0.000 2.207 518 Y HA -0.614 nan 4.550 nan 0.000 0.287 518 Y C 1.602 177.415 175.900 -0.145 0.000 1.156 518 Y CA 4.083 62.090 58.100 -0.154 0.000 1.182 518 Y CB -0.114 38.283 38.460 -0.105 0.000 0.979 518 Y HN 0.397 8.792 8.280 0.192 0.000 0.521 519 N N -0.445 118.242 118.700 -0.022 0.000 2.171 519 N HA -0.296 nan 4.740 nan 0.000 0.184 519 N C 2.284 177.767 175.510 -0.046 0.000 1.021 519 N CA 2.854 55.908 53.050 0.006 0.000 0.854 519 N CB -0.418 38.166 38.487 0.162 0.000 0.994 519 N HN -0.458 8.000 8.380 0.149 0.012 0.426 520 L N 0.685 121.900 121.223 -0.014 0.000 2.012 520 L HA -0.403 nan 4.340 nan 0.000 0.210 520 L C 1.365 178.185 176.870 -0.083 0.000 1.073 520 L CA 3.442 58.304 54.840 0.036 0.000 0.748 520 L CB -0.109 42.064 42.059 0.191 0.000 0.891 520 L HN 0.144 8.389 8.230 0.026 0.000 0.431 521 R N -1.618 118.633 120.500 -0.416 0.000 2.073 521 R HA -0.420 nan 4.340 nan 0.000 0.234 521 R C 1.924 177.931 176.300 -0.488 0.000 1.134 521 R CA 3.862 59.486 56.100 -0.793 0.000 0.952 521 R CB -0.360 29.133 30.300 -1.344 0.000 0.850 521 R HN -0.148 7.870 8.270 -0.420 0.000 0.433 522 R N -1.463 118.709 120.500 -0.546 0.000 2.120 522 R HA -0.284 nan 4.340 nan 0.000 0.234 522 R C 2.498 178.661 176.300 -0.227 0.000 1.123 522 R CA 3.158 58.947 56.100 -0.519 0.000 0.975 522 R CB -0.177 29.600 30.300 -0.873 0.000 0.866 522 R HN -0.208 7.674 8.270 -0.647 0.000 0.446 523 G N -2.108 106.641 108.800 -0.084 0.000 2.394 523 G HA2 -0.225 nan 3.960 nan 0.000 0.215 523 G HA3 -0.225 nan 3.960 nan 0.000 0.215 523 G C 1.043 175.953 174.900 0.017 0.000 1.165 523 G CA 1.780 46.903 45.100 0.038 0.000 0.784 523 G HN -0.243 7.901 8.290 -0.112 0.078 0.535 524 T N 5.449 120.004 114.554 0.002 0.000 2.635 524 T HA -0.476 nan 4.350 nan 0.000 0.267 524 T C 1.941 176.658 174.700 0.029 0.000 1.040 524 T CA 5.102 67.226 62.100 0.040 0.000 1.156 524 T CB -0.537 68.379 68.868 0.081 0.000 0.863 524 T HN 0.192 8.313 8.240 -0.021 0.106 0.430 525 A N 0.962 123.763 122.820 -0.031 0.000 1.917 525 A HA -0.205 nan 4.320 nan 0.000 0.219 525 A C 1.961 179.547 177.584 0.004 0.000 1.182 525 A CA 2.967 54.986 52.037 -0.029 0.000 0.633 525 A CB -0.855 18.081 19.000 -0.107 0.000 0.819 525 A HN -0.180 7.921 8.150 -0.091 -0.006 0.448 526 L N -3.258 117.971 121.223 0.010 0.000 2.240 526 L HA -0.121 nan 4.340 nan 0.000 0.211 526 L C 2.216 179.119 176.870 0.055 0.000 1.106 526 L CA 2.134 56.997 54.840 0.038 0.000 0.793 526 L CB 0.126 42.225 42.059 0.067 0.000 0.927 526 L HN -0.706 7.433 8.230 -0.004 0.088 0.446 527 A N -1.195 121.663 122.820 0.063 0.000 2.021 527 A HA -0.061 nan 4.320 nan 0.000 0.216 527 A C -0.390 177.257 177.584 0.104 0.000 1.163 527 A CA 2.195 54.279 52.037 0.078 0.000 0.676 527 A CB 0.754 19.801 19.000 0.078 0.000 0.818 527 A HN -0.148 7.915 8.150 0.056 0.121 0.453 528 I N -2.788 117.851 120.570 0.116 0.000 2.493 528 I HA 0.202 nan 4.170 nan 0.000 0.279 528 I C -2.524 173.676 176.117 0.137 0.000 1.045 528 I CA -3.163 58.237 61.300 0.166 0.000 1.106 528 I CB 1.985 40.137 38.000 0.254 0.000 1.216 528 I HN -0.324 7.941 8.210 0.093 0.000 0.459 529 P HA -0.171 nan 4.420 nan 0.000 0.220 529 P C -0.087 177.294 177.300 0.135 0.000 1.148 529 P CA 1.687 64.844 63.100 0.096 0.000 0.803 529 P CB 0.246 31.988 31.700 0.068 0.000 0.782 530 Q N -5.225 114.676 119.800 0.169 0.000 2.322 530 Q HA 0.042 nan 4.340 nan 0.000 0.203 530 Q C -0.732 175.490 176.000 0.370 0.000 0.923 530 Q CA -0.408 55.529 55.803 0.223 0.000 0.949 530 Q CB -1.223 27.590 28.738 0.126 0.000 1.039 530 Q HN 0.114 8.422 8.270 0.165 0.061 0.496 531 C N -5.905 113.589 119.300 0.325 0.000 2.822 531 C HA 0.722 nan 4.460 nan 0.000 0.341 531 C C -1.200 173.908 174.990 0.197 0.000 1.301 531 C CA -2.975 56.255 59.018 0.354 0.000 1.706 531 C CB 3.461 31.367 27.740 0.276 0.000 2.178 531 C HN -0.732 7.572 8.230 0.238 0.070 0.481 532 R N -1.632 118.934 120.500 0.110 0.000 2.621 532 R HA 0.422 nan 4.340 nan 0.000 0.284 532 R C -2.277 174.096 176.300 0.123 0.000 0.998 532 R CA -2.044 54.055 56.100 -0.001 0.000 0.895 532 R CB 2.805 32.925 30.300 -0.301 0.000 1.195 532 R HN 0.258 8.645 8.270 0.196 0.000 0.450 533 L N 1.266 122.530 121.223 0.068 0.000 2.346 533 L HA 0.659 nan 4.340 nan 0.000 0.274 533 L C -0.051 176.854 176.870 0.057 0.000 1.007 533 L CA -1.241 53.636 54.840 0.061 0.000 0.818 533 L CB 2.281 44.317 42.059 -0.037 0.000 1.284 533 L HN 0.214 8.454 8.230 0.017 0.000 0.424 534 T N 0.695 115.293 114.554 0.074 0.000 2.899 534 T HA 0.465 nan 4.350 nan 0.000 0.284 534 T C -1.088 173.582 174.700 -0.049 0.000 1.004 534 T CA -2.617 59.515 62.100 0.052 0.000 1.043 534 T CB -0.706 68.207 68.868 0.074 0.000 1.013 534 T HN 0.532 8.821 8.240 0.083 0.000 0.518 535 P HA -0.156 nan 4.420 nan 0.000 0.272 535 P C -1.079 176.120 177.300 -0.169 0.000 1.239 535 P CA 0.051 63.082 63.100 -0.115 0.000 0.807 535 P CB 0.507 32.158 31.700 -0.080 0.000 0.951 536 L N -2.329 118.794 121.223 -0.167 0.000 2.326 536 L HA 0.145 nan 4.340 nan 0.000 0.278 536 L C -0.596 176.124 176.870 -0.251 0.000 1.092 536 L CA -0.542 54.172 54.840 -0.211 0.000 0.810 536 L CB 0.584 42.579 42.059 -0.107 0.000 1.153 536 L HN -0.124 8.031 8.230 -0.126 0.000 0.439 537 S N 0.692 116.128 115.700 -0.439 0.000 2.704 537 S HA 0.306 nan 4.470 nan 0.000 0.296 537 S C -1.927 172.628 174.600 -0.075 0.000 1.138 537 S CA -2.374 55.679 58.200 -0.246 0.000 0.875 537 S CB 1.917 64.987 63.200 -0.216 0.000 1.151 537 S HN -0.157 7.727 8.310 -0.709 0.000 0.500 538 R N 0.150 120.704 120.500 0.090 0.000 2.573 538 R HA 0.673 nan 4.340 nan 0.000 0.272 538 R C -1.219 175.219 176.300 0.230 0.000 1.009 538 R CA -0.416 55.755 56.100 0.118 0.000 1.059 538 R CB 1.704 32.024 30.300 0.034 0.000 1.112 538 R HN 0.275 8.602 8.270 0.095 0.000 0.517 539 L N 1.813 123.110 121.223 0.124 0.000 2.322 539 L HA 0.582 nan 4.340 nan 0.000 0.279 539 L C -2.173 174.633 176.870 -0.108 0.000 1.036 539 L CA -3.578 51.283 54.840 0.035 0.000 0.807 539 L CB 2.284 44.369 42.059 0.043 0.000 1.226 539 L HN 0.460 8.728 8.230 0.063 0.000 0.433 540 P HA 0.360 nan 4.420 nan 0.000 0.274 540 P C -1.048 176.138 177.300 -0.190 0.000 1.256 540 P CA -0.580 62.436 63.100 -0.140 0.000 0.795 540 P CB 0.709 32.384 31.700 -0.041 0.000 1.038 541 F N -0.448 119.507 119.950 0.009 0.000 2.378 541 F HA 0.079 nan 4.527 nan 0.000 0.319 541 F C 1.502 177.298 175.800 -0.008 0.000 1.155 541 F CA 0.577 58.581 58.000 0.007 0.000 1.157 541 F CB 0.505 39.511 39.000 0.010 0.000 1.252 541 F HN -0.480 7.887 8.300 0.112 0.000 0.550 542 G N 1.088 110.022 108.800 0.225 0.000 2.548 542 G HA2 -0.102 nan 3.960 nan 0.000 0.221 542 G HA3 -0.102 nan 3.960 nan 0.000 0.221 542 G C 0.528 175.477 174.900 0.081 0.000 1.796 542 G CA 0.326 45.486 45.100 0.100 0.000 0.889 542 G HN 0.212 8.676 8.290 0.291 0.000 0.599 543 M N 0.019 119.655 119.600 0.060 0.000 2.117 543 M HA -0.042 nan 4.480 nan 0.000 0.262 543 M C -0.206 176.099 176.300 0.009 0.000 1.065 543 M CA 2.138 57.454 55.300 0.027 0.000 1.114 543 M CB 0.419 33.031 32.600 0.020 0.000 1.361 543 M HN 0.120 8.453 8.290 0.072 0.000 0.408 544 A N -0.776 122.039 122.820 -0.009 0.000 2.984 544 A HA 0.386 nan 4.320 nan 0.000 0.320 544 A C -2.100 175.415 177.584 -0.115 0.000 1.142 544 A CA -1.379 50.630 52.037 -0.046 0.000 0.772 544 A CB -0.144 18.825 19.000 -0.051 0.000 1.195 544 A HN -0.440 7.710 8.150 -0.001 0.000 0.459 545 P HA -0.004 nan 4.420 nan 0.000 0.265 545 P C 0.544 177.668 177.300 -0.292 0.000 1.193 545 P CA -0.597 62.393 63.100 -0.184 0.000 0.765 545 P CB 0.644 32.369 31.700 0.043 0.000 0.823 546 G N 4.355 112.828 108.800 -0.546 0.000 2.123 546 G HA2 -0.244 nan 3.960 nan 0.000 0.351 546 G HA3 -0.244 nan 3.960 nan 0.000 0.351 546 G C 0.292 175.101 174.900 -0.152 0.000 1.172 546 G CA 0.806 45.706 45.100 -0.333 0.000 1.049 546 G HN 0.436 8.077 8.290 -1.082 0.000 0.584 547 P HA 0.068 nan 4.420 nan 0.000 0.212 547 P C -0.083 177.202 177.300 -0.024 0.000 1.146 547 P CA -0.004 63.066 63.100 -0.050 0.000 0.891 547 P CB 0.994 32.670 31.700 -0.039 0.000 0.773 548 G N 1.264 110.060 108.800 -0.007 0.000 3.129 548 G HA2 -0.134 nan 3.960 nan 0.000 0.686 548 G HA3 -0.134 nan 3.960 nan 0.000 0.686 548 G C -0.655 174.254 174.900 0.015 0.000 0.989 548 G CA -0.707 44.402 45.100 0.015 0.000 0.810 548 G HN -0.246 8.039 8.290 -0.008 0.000 0.539 549 P HA -0.016 nan 4.420 nan 0.000 0.217 549 P C -0.526 176.787 177.300 0.022 0.000 1.154 549 P CA 0.705 63.817 63.100 0.020 0.000 0.841 549 P CB 0.643 32.356 31.700 0.021 0.000 0.788 550 Q N -0.015 119.803 119.800 0.031 0.000 2.299 550 Q HA 0.298 nan 4.340 nan 0.000 0.246 550 Q C -1.815 174.205 176.000 0.033 0.000 0.935 550 Q CA -1.958 53.865 55.803 0.033 0.000 0.887 550 Q CB -0.742 28.023 28.738 0.044 0.000 1.223 550 Q HN 0.086 8.378 8.270 0.036 0.000 0.439 551 P HA -0.037 nan 4.420 nan 0.000 0.266 551 P C 0.642 177.966 177.300 0.039 0.000 1.195 551 P CA 0.092 63.209 63.100 0.027 0.000 0.768 551 P CB 0.401 32.115 31.700 0.022 0.000 0.838 552 G N 2.587 111.408 108.800 0.035 0.000 2.606 552 G HA2 -0.331 nan 3.960 nan 0.000 0.221 552 G HA3 -0.331 nan 3.960 nan 0.000 0.221 552 G C 0.014 174.952 174.900 0.064 0.000 1.152 552 G CA 2.622 47.750 45.100 0.046 0.000 0.765 552 G HN 0.667 8.971 8.290 0.024 0.000 0.595 553 P HA -0.191 nan 4.420 nan 0.000 0.217 553 P C -0.118 177.212 177.300 0.049 0.000 1.148 553 P CA 2.054 65.179 63.100 0.042 0.000 0.828 553 P CB -0.155 31.561 31.700 0.026 0.000 0.783 554 L N -6.639 114.617 121.223 0.054 0.000 2.477 554 L HA -0.026 nan 4.340 nan 0.000 0.220 554 L C 0.048 176.959 176.870 0.069 0.000 1.106 554 L CA -0.288 54.583 54.840 0.052 0.000 0.851 554 L CB 0.485 42.570 42.059 0.043 0.000 0.994 554 L HN -0.146 7.954 8.230 0.054 0.163 0.462 555 R N 0.171 120.737 120.500 0.111 0.000 2.421 555 R HA -0.148 nan 4.340 nan 0.000 0.305 555 R C -1.064 175.318 176.300 0.136 0.000 1.039 555 R CA 0.424 56.630 56.100 0.176 0.000 1.003 555 R CB 0.280 30.746 30.300 0.277 0.000 0.959 555 R HN -0.895 7.394 8.270 0.114 0.050 0.427 556 E N 3.153 123.371 120.200 0.030 0.000 2.183 556 E HA 0.524 nan 4.350 nan 0.000 0.271 556 E C -0.543 175.841 176.600 -0.360 0.000 0.919 556 E CA -1.841 54.466 56.400 -0.155 0.000 0.781 556 E CB 1.733 31.401 29.700 -0.053 0.000 1.140 556 E HN 0.054 8.461 8.360 0.079 0.000 0.402 557 S N 2.762 118.047 115.700 -0.691 0.000 2.640 557 S HA 0.038 nan 4.470 nan 0.000 0.262 557 S C 0.772 175.236 174.600 -0.228 0.000 1.232 557 S CA 0.052 57.832 58.200 -0.700 0.000 0.988 557 S CB 1.507 64.237 63.200 -0.783 0.000 1.034 557 S HN 0.755 8.600 8.310 -0.605 0.102 0.569 558 I N -7.469 113.032 120.570 -0.114 0.000 3.904 558 I HA 0.199 nan 4.170 nan 0.000 0.333 558 I C -0.816 175.299 176.117 -0.004 0.000 1.361 558 I CA -0.627 60.655 61.300 -0.029 0.000 1.116 558 I CB -0.456 37.550 38.000 0.010 0.000 1.028 558 I HN -0.119 8.025 8.210 -0.110 0.000 0.398 559 V N 3.844 123.750 119.914 -0.014 0.000 2.461 559 V HA 0.040 nan 4.120 nan 0.000 0.275 559 V C -0.773 175.371 176.094 0.083 0.000 1.047 559 V CA 0.204 62.533 62.300 0.048 0.000 0.955 559 V CB -0.661 31.200 31.823 0.064 0.000 0.988 559 V HN -0.308 7.758 8.190 -0.075 0.079 0.471 560 C N 5.142 124.501 119.300 0.097 0.000 2.335 560 C HA 0.884 nan 4.460 nan 0.000 0.363 560 C C -1.169 173.921 174.990 0.166 0.000 1.198 560 C CA -1.677 57.402 59.018 0.102 0.000 2.279 560 C CB 1.029 28.790 27.740 0.036 0.000 2.334 560 C HN 0.596 8.878 8.230 0.087 0.000 0.559 561 Y N -2.719 117.556 120.300 -0.042 0.000 2.677 561 Y HA 1.050 nan 4.550 nan 0.000 0.334 561 Y C -3.104 172.725 175.900 -0.118 0.000 1.154 561 Y CA -2.916 55.053 58.100 -0.219 0.000 1.070 561 Y CB 2.781 40.883 38.460 -0.597 0.000 1.294 561 Y HN 0.507 8.705 8.280 -0.136 0.000 0.475 562 F N -5.784 113.927 119.950 -0.399 0.000 2.713 562 F HA 0.754 nan 4.527 nan 0.000 0.311 562 F C -2.623 173.025 175.800 -0.253 0.000 1.141 562 F CA -1.724 56.031 58.000 -0.409 0.000 0.939 562 F CB 3.472 42.303 39.000 -0.282 0.000 1.325 562 F HN 0.343 8.325 8.300 -0.531 0.000 0.453 563 M N -1.472 118.118 119.600 -0.018 0.000 2.591 563 M HA 0.763 nan 4.480 nan 0.000 0.306 563 M C -1.847 174.378 176.300 -0.124 0.000 1.190 563 M CA -1.125 54.091 55.300 -0.140 0.000 0.889 563 M CB 4.465 36.959 32.600 -0.176 0.000 1.728 563 M HN 0.449 8.787 8.290 0.080 0.000 0.458 564 V N 0.454 120.263 119.914 -0.175 0.000 2.448 564 V HA 0.680 nan 4.120 nan 0.000 0.295 564 V C -1.229 174.776 176.094 -0.148 0.000 1.025 564 V CA -0.991 61.273 62.300 -0.060 0.000 0.859 564 V CB 1.230 33.072 31.823 0.032 0.000 0.988 564 V HN 0.091 8.171 8.190 -0.184 0.000 0.431 565 F N 7.195 127.233 119.950 0.146 0.000 2.399 565 F HA 0.791 nan 4.527 nan 0.000 0.334 565 F C -1.220 174.823 175.800 0.404 0.000 1.097 565 F CA -1.032 57.104 58.000 0.226 0.000 1.076 565 F CB 1.963 40.936 39.000 -0.045 0.000 1.162 565 F HN 0.636 9.047 8.300 0.185 0.000 0.495 566 L N -0.627 121.008 121.223 0.687 0.000 2.409 566 L HA 0.504 nan 4.340 nan 0.000 0.255 566 L C -0.578 176.512 176.870 0.366 0.000 1.027 566 L CA -1.562 53.605 54.840 0.545 0.000 0.834 566 L CB 3.244 45.495 42.059 0.321 0.000 1.426 566 L HN 0.736 9.374 8.230 0.680 0.000 0.411 567 Q N -1.754 118.106 119.800 0.100 0.000 2.281 567 Q HA 0.123 nan 4.340 nan 0.000 0.215 567 Q C -0.850 175.104 176.000 -0.077 0.000 0.867 567 Q CA 0.616 56.340 55.803 -0.132 0.000 0.940 567 Q CB 1.366 29.887 28.738 -0.362 0.000 1.111 567 Q HN 0.746 9.113 8.270 0.162 0.000 0.513 568 T N -5.741 108.813 114.554 0.001 0.000 2.901 568 T HA 0.361 nan 4.350 nan 0.000 0.293 568 T C -0.095 174.590 174.700 -0.025 0.000 1.084 568 T CA -2.164 59.939 62.100 0.005 0.000 1.008 568 T CB 2.522 71.441 68.868 0.084 0.000 1.170 568 T HN -0.704 7.594 8.240 0.097 0.000 0.509 569 H N 1.718 120.849 119.070 0.101 0.000 2.547 569 H HA 0.072 nan 4.556 nan 0.000 0.272 569 H C 1.146 176.521 175.328 0.078 0.000 0.971 569 H CA 3.438 59.534 56.048 0.079 0.000 1.245 569 H CB 0.208 29.999 29.762 0.048 0.000 1.440 569 H HN 0.345 8.763 8.280 0.230 0.000 0.540 570 I N -0.242 120.453 120.570 0.207 0.000 2.480 570 I HA -0.282 nan 4.170 nan 0.000 0.251 570 I C 0.427 176.661 176.117 0.194 0.000 1.124 570 I CA 1.025 62.422 61.300 0.162 0.000 1.444 570 I CB -0.028 38.053 38.000 0.135 0.000 1.098 570 I HN -0.563 7.770 8.210 0.206 0.000 0.428 571 F N 0.898 120.876 119.950 0.048 0.000 2.202 571 F HA -0.432 nan 4.527 nan 0.000 0.301 571 F C 0.771 176.598 175.800 0.045 0.000 1.082 571 F CA 2.361 60.386 58.000 0.041 0.000 1.313 571 F CB -0.507 38.518 39.000 0.041 0.000 1.024 571 F HN -0.517 7.977 8.300 0.324 0.000 0.495 572 A N -1.835 120.974 122.820 -0.019 0.000 1.898 572 A HA -0.355 nan 4.320 nan 0.000 0.216 572 A C 1.788 179.324 177.584 -0.080 0.000 1.181 572 A CA 3.336 55.312 52.037 -0.101 0.000 0.620 572 A CB -1.061 17.936 19.000 -0.006 0.000 0.819 572 A HN -0.457 7.753 8.150 0.111 0.007 0.442 573 E N -1.113 119.085 120.200 -0.004 0.000 2.051 573 E HA -0.277 nan 4.350 nan 0.000 0.192 573 E C 2.029 178.609 176.600 -0.034 0.000 0.991 573 E CA 2.913 59.310 56.400 -0.006 0.000 0.799 573 E CB 0.044 29.761 29.700 0.029 0.000 0.748 573 E HN -0.489 7.814 8.360 0.048 0.086 0.449 574 V N -2.511 117.388 119.914 -0.026 0.000 2.515 574 V HA -0.229 nan 4.120 nan 0.000 0.250 574 V C 1.853 177.879 176.094 -0.113 0.000 1.058 574 V CA 3.448 65.732 62.300 -0.026 0.000 1.064 574 V CB -0.959 30.908 31.823 0.072 0.000 0.675 574 V HN -0.098 8.099 8.190 0.012 0.000 0.461 575 L N 0.888 121.944 121.223 -0.279 0.000 2.005 575 L HA -0.274 nan 4.340 nan 0.000 0.207 575 L C 1.470 178.244 176.870 -0.159 0.000 1.072 575 L CA 3.072 57.729 54.840 -0.305 0.000 0.744 575 L CB -0.702 41.068 42.059 -0.482 0.000 0.895 575 L HN 0.120 8.033 8.230 -0.354 0.104 0.433 576 K N -0.704 119.619 120.400 -0.130 0.000 2.044 576 K HA -0.464 nan 4.320 nan 0.000 0.210 576 K C 2.168 178.731 176.600 -0.062 0.000 1.049 576 K CA 3.324 59.561 56.287 -0.082 0.000 0.927 576 K CB -0.868 31.596 32.500 -0.060 0.000 0.713 576 K HN -0.181 7.982 8.250 -0.144 0.000 0.443 577 D N -1.221 119.148 120.400 -0.052 0.000 2.178 577 D HA -0.191 nan 4.640 nan 0.000 0.202 577 D C 2.119 178.399 176.300 -0.034 0.000 0.974 577 D CA 3.148 57.127 54.000 -0.035 0.000 0.841 577 D CB -0.433 40.353 40.800 -0.024 0.000 0.953 577 D HN -0.347 7.989 8.370 -0.056 0.000 0.478 578 A N -0.134 122.662 122.820 -0.040 0.000 1.968 578 A HA -0.141 nan 4.320 nan 0.000 0.217 578 A C 2.065 179.633 177.584 -0.027 0.000 1.169 578 A CA 2.937 54.958 52.037 -0.027 0.000 0.638 578 A CB -0.496 18.490 19.000 -0.023 0.000 0.812 578 A HN -0.313 7.729 8.150 -0.054 0.076 0.446 579 I N -1.448 119.099 120.570 -0.038 0.000 2.202 579 I HA -0.653 nan 4.170 nan 0.000 0.242 579 I C 1.752 177.848 176.117 -0.034 0.000 1.091 579 I CA 4.216 65.497 61.300 -0.032 0.000 1.368 579 I CB -0.337 37.634 38.000 -0.049 0.000 1.058 579 I HN 0.054 8.231 8.210 -0.054 0.000 0.410 580 K N 0.061 120.436 120.400 -0.041 0.000 2.001 580 K HA -0.472 nan 4.320 nan 0.000 0.214 580 K C 2.455 179.039 176.600 -0.027 0.000 1.050 580 K CA 3.992 60.256 56.287 -0.039 0.000 0.934 580 K CB -0.362 32.116 32.500 -0.036 0.000 0.718 580 K HN -0.345 7.877 8.250 -0.046 0.000 0.443 581 D N -1.009 119.378 120.400 -0.021 0.000 2.144 581 D HA -0.265 nan 4.640 nan 0.000 0.199 581 D C 2.196 178.490 176.300 -0.011 0.000 0.984 581 D CA 2.966 56.958 54.000 -0.014 0.000 0.834 581 D CB -0.206 40.587 40.800 -0.012 0.000 0.955 581 D HN -0.576 7.780 8.370 -0.023 0.000 0.465 582 L N -0.925 120.293 121.223 -0.009 0.000 2.023 582 L HA -0.170 nan 4.340 nan 0.000 0.205 582 L C 2.326 179.194 176.870 -0.003 0.000 1.073 582 L CA 3.092 57.931 54.840 -0.003 0.000 0.745 582 L CB 0.197 42.258 42.059 0.003 0.000 0.900 582 L HN -0.386 7.837 8.230 -0.012 0.000 0.435 583 V N -3.517 116.393 119.914 -0.007 0.000 2.594 583 V HA -0.441 nan 4.120 nan 0.000 0.253 583 V C 1.781 177.869 176.094 -0.011 0.000 1.069 583 V CA 3.306 65.602 62.300 -0.007 0.000 1.082 583 V CB -1.202 30.611 31.823 -0.017 0.000 0.680 583 V HN -0.051 8.132 8.190 -0.011 0.000 0.469 584 M N -2.763 116.828 119.600 -0.014 0.000 2.460 584 M HA -0.167 nan 4.480 nan 0.000 0.263 584 M C 1.398 177.693 176.300 -0.008 0.000 1.071 584 M CA 2.729 58.022 55.300 -0.013 0.000 1.096 584 M CB -0.700 31.892 32.600 -0.014 0.000 1.408 584 M HN -0.380 7.888 8.290 -0.016 0.013 0.463 585 T N 0.019 114.570 114.554 -0.006 0.000 3.088 585 T HA -0.042 nan 4.350 nan 0.000 0.259 585 T C 0.072 174.771 174.700 -0.002 0.000 1.122 585 T CA 1.329 63.427 62.100 -0.003 0.000 1.095 585 T CB 0.190 69.056 68.868 -0.003 0.000 0.930 585 T HN -0.369 7.701 8.240 -0.006 0.166 0.508 586 K N 0.763 121.163 120.400 -0.001 0.000 2.185 586 K HA 0.540 nan 4.320 nan 0.000 0.240 586 K C -2.433 174.168 176.600 0.002 0.000 0.983 586 K CA -3.512 52.777 56.287 0.002 0.000 0.873 586 K CB 0.219 32.722 32.500 0.006 0.000 1.118 586 K HN -0.476 7.596 8.250 -0.003 0.176 0.441 587 P HA 0.090 nan 4.420 nan 0.000 0.277 587 P C -1.302 176.001 177.300 0.005 0.000 1.240 587 P CA -0.605 62.498 63.100 0.004 0.000 0.798 587 P CB 0.699 32.402 31.700 0.004 0.000 0.979 588 A N 1.404 124.226 122.820 0.004 0.000 2.586 588 A HA -0.131 nan 4.320 nan 0.000 0.231 588 A C -0.258 177.332 177.584 0.010 0.000 1.055 588 A CA 0.128 52.169 52.037 0.005 0.000 0.756 588 A CB -0.769 18.234 19.000 0.005 0.000 0.988 588 A HN 0.097 8.249 8.150 0.003 0.000 0.509 589 P HA -0.005 nan 4.420 nan 0.000 0.241 589 P C 0.884 178.188 177.300 0.008 0.000 1.191 589 P CA 0.710 63.816 63.100 0.011 0.000 0.771 589 P CB 0.616 32.326 31.700 0.017 0.000 0.929 590 T N 3.290 117.851 114.554 0.012 0.000 2.759 590 T HA -0.206 nan 4.350 nan 0.000 0.269 590 T C 1.743 176.440 174.700 -0.004 0.000 1.042 590 T CA 4.242 66.348 62.100 0.011 0.000 1.140 590 T CB -0.583 68.297 68.868 0.019 0.000 0.864 590 T HN 0.106 8.297 8.240 0.016 0.059 0.455 591 C N -1.675 117.621 119.300 -0.006 0.000 2.449 591 C HA 0.010 nan 4.460 nan 0.000 0.283 591 C C 0.954 175.927 174.990 -0.029 0.000 1.453 591 C CA 0.463 59.472 59.018 -0.015 0.000 1.779 591 C CB -1.979 25.755 27.740 -0.011 0.000 1.779 591 C HN -0.332 7.894 8.230 -0.001 0.004 0.546 592 N N -0.007 118.675 118.700 -0.030 0.000 2.230 592 N HA 0.096 nan 4.740 nan 0.000 0.202 592 N C -0.859 174.601 175.510 -0.083 0.000 1.119 592 N CA -0.029 52.994 53.050 -0.045 0.000 0.851 592 N CB 0.755 39.228 38.487 -0.023 0.000 0.990 592 N HN -0.057 8.096 8.380 -0.020 0.215 0.497 593 I N 1.555 122.071 120.570 -0.090 0.000 2.529 593 I HA -0.125 nan 4.170 nan 0.000 0.284 593 I C -0.505 175.471 176.117 -0.235 0.000 1.082 593 I CA 1.274 62.490 61.300 -0.140 0.000 1.406 593 I CB 0.452 38.408 38.000 -0.073 0.000 1.405 593 I HN -0.707 7.382 8.210 -0.064 0.082 0.548 594 R N 5.933 126.161 120.500 -0.454 0.000 2.732 594 R HA 0.473 nan 4.340 nan 0.000 0.278 594 R C -2.146 173.863 176.300 -0.485 0.000 0.976 594 R CA -2.258 53.497 56.100 -0.575 0.000 0.963 594 R CB 2.317 31.982 30.300 -1.060 0.000 1.150 594 R HN 0.648 8.592 8.270 -0.543 0.000 0.478 595 V N 0.782 120.567 119.914 -0.215 0.000 2.888 595 V HA 0.573 nan 4.120 nan 0.000 0.309 595 V C -2.495 173.633 176.094 0.057 0.000 1.114 595 V CA -1.430 60.835 62.300 -0.059 0.000 0.940 595 V CB 3.308 35.068 31.823 -0.104 0.000 1.021 595 V HN -0.042 8.048 8.190 -0.167 0.000 0.426 596 T N 7.077 121.708 114.554 0.129 0.000 2.923 596 T HA 0.437 nan 4.350 nan 0.000 0.311 596 T C -1.871 172.857 174.700 0.045 0.000 1.183 596 T CA -1.133 61.020 62.100 0.088 0.000 1.020 596 T CB 3.604 72.538 68.868 0.111 0.000 1.165 596 T HN -0.098 8.246 8.240 0.172 0.000 0.482 597 V N 5.483 125.397 119.914 0.001 0.000 2.834 597 V HA 0.495 nan 4.120 nan 0.000 0.301 597 V C -0.542 175.516 176.094 -0.060 0.000 1.066 597 V CA -0.854 61.434 62.300 -0.019 0.000 1.052 597 V CB 0.623 32.440 31.823 -0.010 0.000 1.021 597 V HN 0.380 8.569 8.190 -0.003 0.000 0.480 598 C N 2.561 121.800 119.300 -0.101 0.000 3.086 598 C HA 0.541 nan 4.460 nan 0.000 0.311 598 C C -2.037 172.785 174.990 -0.280 0.000 1.260 598 C CA -2.440 56.443 59.018 -0.226 0.000 1.426 598 C CB 2.805 30.350 27.740 -0.324 0.000 1.826 598 C HN 0.729 8.916 8.230 -0.071 0.000 0.474 599 S N -0.471 115.041 115.700 -0.313 0.000 2.566 599 S HA 0.669 nan 4.470 nan 0.000 0.298 599 S C -1.138 173.191 174.600 -0.452 0.000 1.083 599 S CA -1.178 56.919 58.200 -0.171 0.000 0.978 599 S CB 2.293 65.557 63.200 0.107 0.000 1.073 599 S HN 0.004 8.131 8.310 -0.304 0.000 0.491 600 F N 1.530 121.582 119.950 0.170 0.000 2.426 600 F HA 0.201 nan 4.527 nan 0.000 0.348 600 F C 0.686 176.562 175.800 0.125 0.000 1.124 600 F CA -0.462 57.621 58.000 0.138 0.000 1.008 600 F CB 1.807 40.907 39.000 0.166 0.000 1.139 600 F HN 0.341 8.753 8.300 0.186 0.000 0.452 601 D N 4.876 125.402 120.400 0.209 0.000 2.104 601 D HA -0.240 nan 4.640 nan 0.000 0.194 601 D C 0.066 176.458 176.300 0.154 0.000 0.994 601 D CA 2.612 56.697 54.000 0.141 0.000 0.830 601 D CB -0.110 40.747 40.800 0.094 0.000 0.959 601 D HN 0.560 9.041 8.370 0.185 0.000 0.452 602 D N -2.817 117.685 120.400 0.172 0.000 2.368 602 D HA 0.127 nan 4.640 nan 0.000 0.218 602 D C -0.057 176.337 176.300 0.156 0.000 1.112 602 D CA -0.632 53.448 54.000 0.133 0.000 0.834 602 D CB 0.065 40.922 40.800 0.095 0.000 0.953 602 D HN -0.185 8.301 8.370 0.194 0.000 0.505 603 G N -1.378 107.567 108.800 0.242 0.000 2.755 603 G HA2 -0.412 nan 3.960 nan 0.000 0.686 603 G HA3 -0.412 nan 3.960 nan 0.000 0.686 603 G C -1.092 173.873 174.900 0.107 0.000 1.427 603 G CA -0.155 45.079 45.100 0.223 0.000 0.873 603 G HN -0.549 7.743 8.290 0.323 0.192 0.580 604 V N 0.996 120.922 119.914 0.019 0.000 2.435 604 V HA 0.080 nan 4.120 nan 0.000 0.290 604 V C -0.251 175.793 176.094 -0.083 0.000 1.030 604 V CA -0.697 61.508 62.300 -0.159 0.000 0.881 604 V CB 1.757 33.289 31.823 -0.485 0.000 0.983 604 V HN 0.074 8.336 8.190 0.121 0.000 0.445 605 D N 5.796 126.147 120.400 -0.082 0.000 2.411 605 D HA 0.113 nan 4.640 nan 0.000 0.225 605 D C -0.896 175.313 176.300 -0.152 0.000 1.156 605 D CA -0.304 53.669 54.000 -0.045 0.000 0.874 605 D CB -0.381 40.410 40.800 -0.014 0.000 1.034 605 D HN 0.211 8.530 8.370 -0.085 0.000 0.502 606 L N 4.137 125.213 121.223 -0.244 0.000 2.380 606 L HA 0.275 nan 4.340 nan 0.000 0.273 606 L C -0.805 175.943 176.870 -0.203 0.000 1.138 606 L CA -2.089 52.518 54.840 -0.388 0.000 0.832 606 L CB -0.584 41.042 42.059 -0.721 0.000 1.124 606 L HN -0.135 8.015 8.230 -0.133 0.000 0.454 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 63.044 63.100 -0.092 0.000 0.800 607 P CB 0.000 31.649 31.700 -0.085 0.000 0.726