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 3lug_1_B DATA FIRST_RESID 439 DATA SEQUENCE NKQFHTGIEI KVWAIACFAP QRQCTEVHLK SFTEQLRKIS RDAGMPIQGQ DATA SEQUENCE PCFCKYAQGA DSVEPMFRHL KNTYAGLQLV VVILPGKTPV YAEVKRVGDT DATA SEQUENCE VLGMATQCVQ MKNVQRTTPQ TLSNLCLKIN VKLG 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 439 N HA 0.000 nan 4.740 nan 0.000 0.220 439 N C 0.000 175.519 175.510 0.016 0.000 1.280 439 N CA 0.000 53.058 53.050 0.014 0.000 0.885 439 N CB 0.000 38.494 38.487 0.012 0.000 1.341 440 K N 1.569 121.983 120.400 0.024 0.000 2.326 440 K HA 0.036 4.406 4.320 0.083 0.000 0.275 440 K C 0.008 176.610 176.600 0.003 0.000 1.018 440 K CA -0.265 56.035 56.287 0.022 0.000 0.962 440 K CB 0.868 33.392 32.500 0.039 0.000 0.953 440 K HN 0.459 nan 8.250 nan 0.000 0.475 441 Q N 2.147 121.919 119.800 -0.047 0.000 2.386 441 Q HA -0.013 4.377 4.340 0.083 0.000 0.282 441 Q C -1.137 174.723 176.000 -0.233 0.000 1.050 441 Q CA 0.057 55.776 55.803 -0.140 0.000 0.918 441 Q CB 0.415 29.020 28.738 -0.221 0.000 1.266 441 Q HN 0.495 nan 8.270 nan 0.000 0.423 442 F N 3.359 123.121 119.950 -0.313 0.000 2.397 442 F HA 0.288 4.788 4.527 -0.045 0.000 0.331 442 F C -0.512 175.050 175.800 -0.396 0.000 1.090 442 F CA -0.533 57.307 58.000 -0.267 0.000 1.065 442 F CB 0.938 39.867 39.000 -0.118 0.000 1.184 442 F HN 0.541 nan 8.300 nan 0.000 0.499 443 H N 3.540 122.221 119.070 -0.648 0.000 2.595 443 H HA 0.261 4.851 4.556 0.057 0.000 0.313 443 H C -0.157 174.962 175.328 -0.347 0.000 1.023 443 H CA -0.448 55.386 56.048 -0.357 0.000 1.218 443 H CB 1.193 30.779 29.762 -0.293 0.000 1.403 443 H HN 0.659 nan 8.280 nan 0.000 0.477 444 T N -1.228 113.357 114.554 0.052 0.000 2.944 444 T HA 0.487 4.887 4.350 0.083 0.000 0.284 444 T C 1.173 175.906 174.700 0.055 0.000 1.010 444 T CA -0.262 61.903 62.100 0.108 0.000 1.025 444 T CB 1.765 70.741 68.868 0.181 0.000 1.079 444 T HN 0.717 nan 8.240 nan 0.000 0.516 445 G N 0.930 109.757 108.800 0.044 0.000 2.136 445 G HA2 -0.194 3.816 3.960 0.083 0.000 0.242 445 G HA3 -0.194 3.816 3.960 0.083 0.000 0.242 445 G C 0.074 174.974 174.900 -0.000 0.000 0.989 445 G CA 0.223 45.336 45.100 0.022 0.000 0.682 445 G HN 1.354 nan 8.290 nan 0.000 0.522 446 I N -3.134 117.425 120.570 -0.018 0.000 2.783 446 I HA 0.906 5.126 4.170 0.083 0.000 0.312 446 I C -0.143 175.953 176.117 -0.036 0.000 0.988 446 I CA -1.144 60.131 61.300 -0.041 0.000 1.182 446 I CB 1.518 39.471 38.000 -0.079 0.000 1.368 446 I HN 0.028 nan 8.210 nan 0.000 0.511 447 E N 3.892 124.070 120.200 -0.036 0.000 2.265 447 E HA 0.432 4.832 4.350 0.083 0.000 0.262 447 E C -1.467 175.117 176.600 -0.026 0.000 0.889 447 E CA -0.524 55.861 56.400 -0.025 0.000 0.789 447 E CB 2.525 32.221 29.700 -0.006 0.000 1.221 447 E HN 0.505 nan 8.360 nan 0.000 0.414 448 I N 3.904 124.448 120.570 -0.043 0.000 2.282 448 I HA 0.110 4.330 4.170 0.083 0.000 0.290 448 I C 1.032 177.191 176.117 0.069 0.000 1.090 448 I CA 0.137 61.419 61.300 -0.030 0.000 1.231 448 I CB 0.415 38.330 38.000 -0.142 0.000 1.434 448 I HN 0.354 nan 8.210 nan 0.000 0.487 449 K N 3.276 123.741 120.400 0.108 0.000 2.166 449 K HA 0.215 4.584 4.320 0.083 0.000 0.201 449 K C 0.071 176.802 176.600 0.218 0.000 1.052 449 K CA 0.727 57.103 56.287 0.147 0.000 0.969 449 K CB 0.458 33.005 32.500 0.080 0.000 0.761 449 K HN 0.276 nan 8.250 nan 0.000 0.459 450 V N 3.448 123.478 119.914 0.192 0.000 2.349 450 V HA 0.288 4.458 4.120 0.083 0.000 0.284 450 V C -0.937 175.268 176.094 0.185 0.000 1.014 450 V CA -0.831 61.545 62.300 0.126 0.000 0.826 450 V CB 0.661 32.520 31.823 0.060 0.000 1.009 450 V HN 0.276 nan 8.190 nan 0.000 0.431 451 W N 3.708 124.956 121.300 -0.086 0.000 3.167 451 W HA 0.925 5.674 4.660 0.148 0.000 0.324 451 W C -1.081 175.369 176.519 -0.114 0.000 1.230 451 W CA -1.302 55.985 57.345 -0.096 0.000 1.184 451 W CB 1.756 31.183 29.460 -0.055 0.000 1.414 451 W HN 0.603 nan 8.180 nan 0.000 0.551 452 A N 2.745 125.535 122.820 -0.050 0.000 2.423 452 A HA 0.877 5.247 4.320 0.083 0.000 0.304 452 A C -1.543 176.068 177.584 0.044 0.000 1.104 452 A CA -1.016 50.915 52.037 -0.176 0.000 0.757 452 A CB 1.824 20.664 19.000 -0.267 0.000 1.313 452 A HN 0.605 nan 8.150 nan 0.000 0.423 453 I N 1.026 121.625 120.570 0.049 0.000 2.404 453 I HA 0.570 4.789 4.170 0.083 0.000 0.293 453 I C 0.249 176.441 176.117 0.126 0.000 0.992 453 I CA -0.423 60.948 61.300 0.118 0.000 1.149 453 I CB 1.983 40.020 38.000 0.062 0.000 1.315 453 I HN 0.715 nan 8.210 nan 0.000 0.446 454 A N 5.444 128.341 122.820 0.127 0.000 2.311 454 A HA 0.478 4.848 4.320 0.083 0.000 0.306 454 A C -0.929 176.627 177.584 -0.047 0.000 1.189 454 A CA -0.394 51.682 52.037 0.065 0.000 0.791 454 A CB 1.200 20.342 19.000 0.236 0.000 1.172 454 A HN 0.809 nan 8.150 nan 0.000 0.481 455 C N 3.735 122.875 119.300 -0.266 0.000 2.239 455 C HA 0.631 5.141 4.460 0.083 0.000 0.323 455 C C 0.283 175.177 174.990 -0.160 0.000 1.205 455 C CA -0.506 58.408 59.018 -0.173 0.000 1.584 455 C CB -1.712 25.825 27.740 -0.340 0.000 2.201 455 C HN 0.795 nan 8.230 nan 0.000 0.475 456 F N 3.607 123.621 119.950 0.107 0.000 2.732 456 F HA 0.323 4.897 4.527 0.080 0.000 0.303 456 F C 1.485 177.350 175.800 0.108 0.000 1.110 456 F CA 0.292 58.361 58.000 0.114 0.000 1.355 456 F CB -0.162 38.894 39.000 0.093 0.000 1.081 456 F HN 0.703 nan 8.300 nan 0.000 0.565 457 A N 0.353 123.311 122.820 0.229 0.000 2.295 457 A HA 0.625 4.994 4.320 0.083 0.000 0.318 457 A C -2.403 175.289 177.584 0.181 0.000 1.134 457 A CA -1.769 50.368 52.037 0.166 0.000 0.827 457 A CB 0.144 19.212 19.000 0.115 0.000 1.136 457 A HN -0.112 nan 8.150 nan 0.000 0.493 458 P HA 0.061 nan 4.420 nan 0.000 0.269 458 P C 0.549 177.808 177.300 -0.068 0.000 1.209 458 P CA -0.072 63.031 63.100 0.005 0.000 0.776 458 P CB 0.539 32.229 31.700 -0.016 0.000 0.876 459 Q N 2.930 122.475 119.800 -0.426 0.000 2.135 459 Q HA -0.284 4.106 4.340 0.083 0.000 0.204 459 Q C 2.034 177.938 176.000 -0.160 0.000 0.981 459 Q CA 1.579 57.035 55.803 -0.578 0.000 0.856 459 Q CB -0.184 27.953 28.738 -1.003 0.000 0.902 459 Q HN 0.204 nan 8.270 nan 0.000 0.425 460 R N 0.172 120.596 120.500 -0.127 0.000 2.119 460 R HA -0.218 4.172 4.340 0.083 0.000 0.246 460 R C 1.872 178.177 176.300 0.009 0.000 1.146 460 R CA 2.451 58.523 56.100 -0.046 0.000 0.962 460 R CB -0.078 30.197 30.300 -0.042 0.000 0.863 460 R HN 0.442 nan 8.270 nan 0.000 0.442 461 Q N -1.952 117.851 119.800 0.006 0.000 2.297 461 Q HA 0.113 4.503 4.340 0.083 0.000 0.203 461 Q C 0.055 176.042 176.000 -0.022 0.000 0.931 461 Q CA 0.673 56.476 55.803 -0.001 0.000 0.885 461 Q CB 0.806 29.535 28.738 -0.014 0.000 0.991 461 Q HN 0.261 nan 8.270 nan 0.000 0.498 462 C N 2.812 122.153 119.300 0.067 0.000 2.647 462 C HA 0.404 4.914 4.460 0.083 0.000 0.273 462 C C 0.661 175.846 174.990 0.324 0.000 1.088 462 C CA -0.663 58.427 59.018 0.121 0.000 1.529 462 C CB -0.888 26.915 27.740 0.106 0.000 1.810 462 C HN 0.442 nan 8.230 nan 0.000 0.422 463 T N 0.056 114.900 114.554 0.483 0.000 2.788 463 T HA 0.225 4.625 4.350 0.083 0.000 0.280 463 T C 1.189 176.036 174.700 0.245 0.000 0.984 463 T CA -0.049 62.228 62.100 0.294 0.000 0.972 463 T CB 0.829 69.791 68.868 0.157 0.000 1.039 463 T HN 0.718 nan 8.240 nan 0.000 0.530 464 E N -0.577 119.718 120.200 0.159 0.000 2.118 464 E HA -0.147 4.253 4.350 0.083 0.000 0.195 464 E C 1.920 178.559 176.600 0.065 0.000 0.992 464 E CA 1.095 57.563 56.400 0.115 0.000 0.804 464 E CB -0.145 29.599 29.700 0.074 0.000 0.741 464 E HN 0.506 nan 8.360 nan 0.000 0.458 465 V N 0.200 120.106 119.914 -0.014 0.000 2.548 465 V HA -0.203 3.967 4.120 0.083 0.000 0.249 465 V C 1.527 177.595 176.094 -0.043 0.000 1.055 465 V CA 2.102 64.363 62.300 -0.064 0.000 1.065 465 V CB -0.379 31.357 31.823 -0.145 0.000 0.681 465 V HN 0.369 nan 8.190 nan 0.000 0.462 466 H N -0.351 118.769 119.070 0.084 0.000 2.321 466 H HA -0.092 4.513 4.556 0.082 0.000 0.300 466 H C 2.209 177.620 175.328 0.138 0.000 1.087 466 H CA 2.199 58.304 56.048 0.094 0.000 1.319 466 H CB -0.126 29.677 29.762 0.068 0.000 1.379 466 H HN 0.349 nan 8.280 nan 0.000 0.501 467 L N 0.473 121.844 121.223 0.247 0.000 2.017 467 L HA -0.175 4.215 4.340 0.083 0.000 0.208 467 L C 2.268 179.298 176.870 0.267 0.000 1.073 467 L CA 1.367 56.350 54.840 0.238 0.000 0.745 467 L CB -0.283 41.859 42.059 0.139 0.000 0.894 467 L HN 0.225 nan 8.230 nan 0.000 0.432 468 K N -0.771 119.730 120.400 0.168 0.000 2.097 468 K HA -0.132 4.237 4.320 0.083 0.000 0.205 468 K C 2.434 179.115 176.600 0.135 0.000 1.050 468 K CA 1.368 57.733 56.287 0.129 0.000 0.938 468 K CB -0.120 32.423 32.500 0.072 0.000 0.718 468 K HN 0.120 nan 8.250 nan 0.000 0.442 469 S N 0.766 116.554 115.700 0.146 0.000 2.345 469 S HA -0.157 4.363 4.470 0.083 0.000 0.220 469 S C 1.760 176.461 174.600 0.168 0.000 1.031 469 S CA 0.961 59.240 58.200 0.131 0.000 0.996 469 S CB -0.361 62.914 63.200 0.125 0.000 0.882 469 S HN 0.338 nan 8.310 nan 0.000 0.445 470 F N 2.383 122.388 119.950 0.091 0.000 2.063 470 F HA -0.186 4.395 4.527 0.091 0.000 0.298 470 F C 2.347 178.202 175.800 0.091 0.000 1.109 470 F CA 2.441 60.495 58.000 0.089 0.000 1.212 470 F CB -1.248 37.815 39.000 0.104 0.000 0.973 470 F HN 0.185 nan 8.300 nan 0.000 0.480 471 T N -0.262 114.328 114.554 0.060 0.000 2.699 471 T HA -0.273 4.127 4.350 0.083 0.000 0.268 471 T C 1.678 176.336 174.700 -0.071 0.000 1.036 471 T CA 1.798 63.891 62.100 -0.011 0.000 1.147 471 T CB -0.399 68.616 68.868 0.245 0.000 0.862 471 T HN 0.404 nan 8.240 nan 0.000 0.446 472 E N 0.816 121.010 120.200 -0.010 0.000 2.072 472 E HA -0.110 4.290 4.350 0.083 0.000 0.191 472 E C 2.333 178.897 176.600 -0.059 0.000 0.985 472 E CA 1.092 57.484 56.400 -0.013 0.000 0.801 472 E CB -0.220 29.491 29.700 0.019 0.000 0.750 472 E HN 0.276 nan 8.360 nan 0.000 0.452 473 Q N -0.125 119.628 119.800 -0.079 0.000 2.124 473 Q HA -0.107 4.283 4.340 0.083 0.000 0.202 473 Q C 2.234 178.137 176.000 -0.161 0.000 0.977 473 Q CA 0.982 56.733 55.803 -0.087 0.000 0.850 473 Q CB -0.426 28.286 28.738 -0.043 0.000 0.901 473 Q HN 0.340 nan 8.270 nan 0.000 0.429 474 L N 0.931 121.969 121.223 -0.308 0.000 2.109 474 L HA -0.089 4.301 4.340 0.083 0.000 0.207 474 L C 2.481 179.206 176.870 -0.243 0.000 1.086 474 L CA 1.578 56.198 54.840 -0.366 0.000 0.760 474 L CB -0.437 41.213 42.059 -0.682 0.000 0.910 474 L HN 0.061 nan 8.230 nan 0.000 0.437 475 R N -0.170 120.221 120.500 -0.182 0.000 2.083 475 R HA -0.221 4.169 4.340 0.083 0.000 0.237 475 R C 2.241 178.494 176.300 -0.079 0.000 1.137 475 R CA 2.095 58.131 56.100 -0.107 0.000 0.951 475 R CB -0.155 30.123 30.300 -0.036 0.000 0.851 475 R HN 0.392 nan 8.270 nan 0.000 0.434 476 K N 0.263 120.623 120.400 -0.067 0.000 2.002 476 K HA -0.141 4.229 4.320 0.083 0.000 0.209 476 K C 2.211 178.785 176.600 -0.044 0.000 1.048 476 K CA 1.684 57.945 56.287 -0.044 0.000 0.930 476 K CB -0.331 32.149 32.500 -0.033 0.000 0.714 476 K HN 0.268 nan 8.250 nan 0.000 0.438 477 I N 1.395 121.931 120.570 -0.057 0.000 2.252 477 I HA -0.290 3.930 4.170 0.083 0.000 0.245 477 I C 2.359 178.454 176.117 -0.037 0.000 1.102 477 I CA 1.515 62.789 61.300 -0.045 0.000 1.385 477 I CB -0.125 37.847 38.000 -0.047 0.000 1.064 477 I HN 0.202 nan 8.210 nan 0.000 0.414 478 S N 1.006 116.669 115.700 -0.061 0.000 2.382 478 S HA -0.254 4.266 4.470 0.083 0.000 0.228 478 S C 2.290 176.877 174.600 -0.022 0.000 1.027 478 S CA 0.939 59.110 58.200 -0.048 0.000 0.991 478 S CB -0.654 62.475 63.200 -0.118 0.000 0.823 478 S HN 0.485 nan 8.310 nan 0.000 0.469 479 R N 1.855 122.336 120.500 -0.032 0.000 2.070 479 R HA -0.122 4.268 4.340 0.083 0.000 0.233 479 R C 1.433 177.734 176.300 0.002 0.000 1.137 479 R CA 2.144 58.236 56.100 -0.014 0.000 0.945 479 R CB -1.342 28.948 30.300 -0.016 0.000 0.845 479 R HN 0.356 nan 8.270 nan 0.000 0.430 480 D N 0.582 120.979 120.400 -0.005 0.000 2.149 480 D HA -0.175 4.515 4.640 0.083 0.000 0.194 480 D C 1.333 177.638 176.300 0.008 0.000 1.001 480 D CA 1.962 55.959 54.000 -0.005 0.000 0.849 480 D CB -0.245 40.545 40.800 -0.016 0.000 0.939 480 D HN 0.421 nan 8.370 nan 0.000 0.449 481 A N -0.753 122.082 122.820 0.026 0.000 2.302 481 A HA 0.449 4.819 4.320 0.083 0.000 0.219 481 A C 1.661 179.346 177.584 0.169 0.000 1.243 481 A CA 0.894 52.971 52.037 0.066 0.000 0.856 481 A CB -0.345 18.709 19.000 0.091 0.000 0.893 481 A HN 0.257 nan 8.150 nan 0.000 0.491 482 G N -0.449 108.413 108.800 0.102 0.000 2.153 482 G HA2 -0.295 3.715 3.960 0.083 0.000 0.252 482 G HA3 -0.295 3.715 3.960 0.083 0.000 0.252 482 G C 0.306 175.255 174.900 0.082 0.000 0.994 482 G CA 0.700 45.861 45.100 0.101 0.000 0.698 482 G HN 1.264 nan 8.290 nan 0.000 0.521 483 M N -1.497 118.141 119.600 0.062 0.000 3.124 483 M HA 0.408 4.938 4.480 0.083 0.000 0.298 483 M C -2.829 173.447 176.300 -0.041 0.000 1.403 483 M CA -1.920 53.377 55.300 -0.006 0.000 0.651 483 M CB 1.359 33.941 32.600 -0.030 0.000 1.412 483 M HN -0.065 nan 8.290 nan 0.000 0.477 484 P HA 0.123 nan 4.420 nan 0.000 0.263 484 P C -0.668 176.574 177.300 -0.096 0.000 1.195 484 P CA 0.670 63.739 63.100 -0.052 0.000 0.762 484 P CB 0.822 32.509 31.700 -0.022 0.000 0.799 485 I N 2.962 123.435 120.570 -0.161 0.000 2.321 485 I HA 0.179 4.399 4.170 0.083 0.000 0.291 485 I C 1.186 177.235 176.117 -0.114 0.000 0.998 485 I CA -0.838 60.289 61.300 -0.289 0.000 1.227 485 I CB 1.171 38.822 38.000 -0.581 0.000 1.368 485 I HN 0.368 nan 8.210 nan 0.000 0.466 486 Q N 4.322 124.173 119.800 0.085 0.000 2.283 486 Q HA -0.031 4.359 4.340 0.083 0.000 0.301 486 Q C 1.276 177.521 176.000 0.408 0.000 1.063 486 Q CA 0.476 56.441 55.803 0.271 0.000 0.952 486 Q CB 0.987 29.940 28.738 0.360 0.000 1.166 486 Q HN 0.909 nan 8.270 nan 0.000 0.381 487 G N 3.150 112.086 108.800 0.226 0.000 2.653 487 G HA2 -0.200 3.810 3.960 0.083 0.000 0.212 487 G HA3 -0.200 3.810 3.960 0.083 0.000 0.212 487 G C 0.228 175.265 174.900 0.228 0.000 1.138 487 G CA 0.362 45.590 45.100 0.213 0.000 0.782 487 G HN 0.562 nan 8.290 nan 0.000 0.535 488 Q N 0.724 120.642 119.800 0.197 0.000 2.394 488 Q HA 0.356 4.746 4.340 0.083 0.000 0.261 488 Q C -2.569 173.239 176.000 -0.320 0.000 1.023 488 Q CA -2.621 53.169 55.803 -0.021 0.000 0.720 488 Q CB 2.580 31.307 28.738 -0.018 0.000 1.241 488 Q HN 0.025 nan 8.270 nan 0.000 0.483 489 P HA -0.003 nan 4.420 nan 0.000 0.269 489 P C 0.519 177.436 177.300 -0.639 0.000 1.215 489 P CA -0.093 62.220 63.100 -1.311 0.000 0.780 489 P CB 0.921 31.865 31.700 -1.260 0.000 0.898 490 C N 0.590 119.541 119.300 -0.582 0.000 2.618 490 C HA 0.505 5.015 4.460 0.083 0.000 0.264 490 C C 0.350 175.145 174.990 -0.325 0.000 1.334 490 C CA -0.471 58.321 59.018 -0.378 0.000 1.731 490 C CB -1.954 25.524 27.740 -0.437 0.000 1.852 490 C HN 0.541 nan 8.230 nan 0.000 0.566 491 F N -0.504 119.133 119.950 -0.522 0.000 2.652 491 F HA 0.481 5.056 4.527 0.080 0.000 0.320 491 F C -1.557 174.057 175.800 -0.311 0.000 1.115 491 F CA -0.668 57.109 58.000 -0.372 0.000 1.053 491 F CB 0.478 39.179 39.000 -0.498 0.000 1.297 491 F HN 0.078 nan 8.300 nan 0.000 0.471 492 C N 7.156 126.119 119.300 -0.562 0.000 2.679 492 C HA 0.705 5.215 4.460 0.083 0.000 0.354 492 C C -1.594 173.035 174.990 -0.601 0.000 1.067 492 C CA -0.339 58.429 59.018 -0.417 0.000 1.317 492 C CB 0.340 27.906 27.740 -0.290 0.000 1.843 492 C HN 0.927 nan 8.230 nan 0.000 0.459 493 K N 3.916 123.985 120.400 -0.552 0.000 2.508 493 K HA 0.503 4.872 4.320 0.083 0.000 0.260 493 K C -1.687 174.701 176.600 -0.354 0.000 0.949 493 K CA -0.529 55.489 56.287 -0.448 0.000 0.834 493 K CB 2.154 34.352 32.500 -0.503 0.000 1.365 493 K HN 0.551 nan 8.250 nan 0.000 0.437 494 Y N 0.449 120.656 120.300 -0.155 0.000 2.320 494 Y HA 0.591 5.193 4.550 0.086 0.000 0.324 494 Y C 0.330 176.112 175.900 -0.196 0.000 1.190 494 Y CA -0.264 57.738 58.100 -0.164 0.000 1.215 494 Y CB 1.804 40.203 38.460 -0.101 0.000 1.221 494 Y HN 0.674 nan 8.280 nan 0.000 0.486 495 A N 2.077 124.796 122.820 -0.168 0.000 2.593 495 A HA 0.787 5.157 4.320 0.083 0.000 0.290 495 A C -1.614 175.977 177.584 0.012 0.000 1.126 495 A CA -1.016 50.931 52.037 -0.150 0.000 0.695 495 A CB 1.890 20.699 19.000 -0.319 0.000 1.290 495 A HN 0.701 nan 8.150 nan 0.000 0.414 496 Q N -0.010 119.887 119.800 0.162 0.000 2.331 496 Q HA 0.581 4.971 4.340 0.083 0.000 0.272 496 Q C -0.208 175.937 176.000 0.243 0.000 1.062 496 Q CA -0.339 55.604 55.803 0.233 0.000 0.806 496 Q CB 2.369 31.183 28.738 0.127 0.000 1.312 496 Q HN 2.363 nan 8.270 nan 0.000 0.431 497 G N 0.487 109.423 108.800 0.228 0.000 2.705 497 G HA2 -0.053 3.957 3.960 0.083 0.000 0.686 497 G HA3 -0.053 3.957 3.960 0.083 0.000 0.686 497 G C 0.441 175.376 174.900 0.058 0.000 1.285 497 G CA -0.296 44.871 45.100 0.110 0.000 0.800 497 G HN 0.757 nan 8.290 nan 0.000 0.611 498 A N 0.458 123.261 122.820 -0.028 0.000 1.940 498 A HA -0.003 4.366 4.320 0.083 0.000 0.219 498 A C 1.999 179.545 177.584 -0.064 0.000 1.176 498 A CA 2.503 54.480 52.037 -0.100 0.000 0.631 498 A CB -0.355 18.591 19.000 -0.090 0.000 0.814 498 A HN 0.793 nan 8.150 nan 0.000 0.446 499 D N -0.124 120.269 120.400 -0.013 0.000 2.351 499 D HA -0.086 4.603 4.640 0.083 0.000 0.216 499 D C 2.077 178.394 176.300 0.027 0.000 0.968 499 D CA 1.362 55.361 54.000 -0.001 0.000 0.899 499 D CB -0.146 40.661 40.800 0.011 0.000 0.907 499 D HN 0.622 nan 8.370 nan 0.000 0.514 500 S N -1.053 114.694 115.700 0.079 0.000 2.548 500 S HA 0.032 4.552 4.470 0.083 0.000 0.215 500 S C 1.907 176.593 174.600 0.144 0.000 0.976 500 S CA -0.104 58.178 58.200 0.137 0.000 0.908 500 S CB 0.107 63.437 63.200 0.217 0.000 0.781 500 S HN 0.015 nan 8.310 nan 0.000 0.519 501 V N 2.066 121.993 119.914 0.021 0.000 2.244 501 V HA -0.126 4.044 4.120 0.083 0.000 0.244 501 V C 2.790 178.728 176.094 -0.259 0.000 1.042 501 V CA 2.228 64.403 62.300 -0.209 0.000 1.006 501 V CB -0.796 30.731 31.823 -0.493 0.000 0.641 501 V HN 0.598 nan 8.190 nan 0.000 0.446 502 E N 0.199 120.297 120.200 -0.170 0.000 2.038 502 E HA -0.219 4.181 4.350 0.083 0.000 0.195 502 E C -0.135 176.490 176.600 0.042 0.000 1.000 502 E CA 1.903 58.258 56.400 -0.075 0.000 0.803 502 E CB -0.913 28.756 29.700 -0.051 0.000 0.750 502 E HN 0.458 nan 8.360 nan 0.000 0.448 503 P HA -0.218 nan 4.420 nan 0.000 0.216 503 P C 1.529 178.927 177.300 0.163 0.000 1.154 503 P CA 1.584 64.740 63.100 0.094 0.000 0.865 503 P CB -0.173 31.571 31.700 0.073 0.000 0.789 504 M N -2.641 117.082 119.600 0.206 0.000 2.200 504 M HA -0.113 4.417 4.480 0.083 0.000 0.265 504 M C 1.560 178.102 176.300 0.404 0.000 1.066 504 M CA 1.837 57.322 55.300 0.307 0.000 1.127 504 M CB -0.277 32.540 32.600 0.362 0.000 1.379 504 M HN -0.214 nan 8.290 nan 0.000 0.420 505 F N 0.692 120.684 119.950 0.068 0.000 2.163 505 F HA -0.005 4.574 4.527 0.086 0.000 0.297 505 F C 2.529 178.336 175.800 0.013 0.000 1.094 505 F CA 1.031 59.042 58.000 0.020 0.000 1.290 505 F CB -1.064 37.950 39.000 0.023 0.000 1.017 505 F HN 0.124 nan 8.300 nan 0.000 0.483 506 R N -0.610 120.030 120.500 0.233 0.000 2.103 506 R HA -0.255 4.134 4.340 0.083 0.000 0.242 506 R C 2.113 178.479 176.300 0.110 0.000 1.142 506 R CA 1.966 58.146 56.100 0.133 0.000 0.960 506 R CB -1.078 29.288 30.300 0.110 0.000 0.858 506 R HN 0.384 nan 8.270 nan 0.000 0.439 507 H N 0.922 120.030 119.070 0.063 0.000 2.293 507 H HA -0.069 4.537 4.556 0.083 0.000 0.300 507 H C 2.079 177.411 175.328 0.007 0.000 1.082 507 H CA 1.820 57.891 56.048 0.038 0.000 1.308 507 H CB -0.346 29.456 29.762 0.067 0.000 1.375 507 H HN 0.048 nan 8.280 nan 0.000 0.495 508 L N 0.278 121.419 121.223 -0.135 0.000 1.990 508 L HA -0.233 4.157 4.340 0.083 0.000 0.213 508 L C 2.771 179.573 176.870 -0.114 0.000 1.072 508 L CA 2.102 56.816 54.840 -0.209 0.000 0.755 508 L CB -0.540 41.310 42.059 -0.348 0.000 0.889 508 L HN 0.336 nan 8.230 nan 0.000 0.432 509 K N 0.539 120.887 120.400 -0.087 0.000 2.063 509 K HA -0.199 4.171 4.320 0.083 0.000 0.208 509 K C 1.655 178.212 176.600 -0.071 0.000 1.048 509 K CA 2.004 58.257 56.287 -0.056 0.000 0.928 509 K CB -0.121 32.367 32.500 -0.020 0.000 0.713 509 K HN 0.403 nan 8.250 nan 0.000 0.442 510 N N -1.103 117.541 118.700 -0.094 0.000 2.494 510 N HA -0.047 4.743 4.740 0.083 0.000 0.182 510 N C 0.570 175.968 175.510 -0.187 0.000 1.076 510 N CA 0.943 53.929 53.050 -0.106 0.000 0.908 510 N CB 0.350 38.800 38.487 -0.062 0.000 0.967 510 N HN 0.178 nan 8.380 nan 0.000 0.449 511 T N -1.310 113.059 114.554 -0.307 0.000 2.987 511 T HA 0.100 4.500 4.350 0.083 0.000 0.248 511 T C -0.406 173.943 174.700 -0.586 0.000 0.997 511 T CA 0.230 62.027 62.100 -0.504 0.000 1.013 511 T CB 0.235 68.602 68.868 -0.834 0.000 1.077 511 T HN 0.050 nan 8.240 nan 0.000 0.483 512 Y N 2.302 122.497 120.300 -0.176 0.000 2.721 512 Y HA 0.686 5.288 4.550 0.087 0.000 0.328 512 Y C 0.358 176.201 175.900 -0.094 0.000 1.003 512 Y CA -1.602 56.424 58.100 -0.124 0.000 1.275 512 Y CB 0.276 38.650 38.460 -0.143 0.000 1.097 512 Y HN 0.113 nan 8.280 nan 0.000 0.514 513 A N 1.643 124.473 122.820 0.017 0.000 2.477 513 A HA 0.476 4.846 4.320 0.083 0.000 0.246 513 A C 1.394 178.995 177.584 0.029 0.000 1.078 513 A CA 0.544 52.584 52.037 0.006 0.000 0.770 513 A CB -0.403 18.588 19.000 -0.015 0.000 1.011 513 A HN 1.433 nan 8.150 nan 0.000 0.494 514 G N 0.898 109.707 108.800 0.015 0.000 2.148 514 G HA2 -0.189 3.821 3.960 0.083 0.000 0.254 514 G HA3 -0.189 3.821 3.960 0.083 0.000 0.254 514 G C 0.261 175.174 174.900 0.022 0.000 0.981 514 G CA 0.212 45.321 45.100 0.015 0.000 0.670 514 G HN 1.121 nan 8.290 nan 0.000 0.528 515 L N 0.309 121.546 121.223 0.023 0.000 2.559 515 L HA 0.164 4.553 4.340 0.083 0.000 0.274 515 L C 1.389 178.257 176.870 -0.004 0.000 1.205 515 L CA 0.783 55.626 54.840 0.005 0.000 0.907 515 L CB 0.652 42.697 42.059 -0.023 0.000 1.153 515 L HN 0.484 nan 8.230 nan 0.000 0.490 516 Q N 4.351 124.161 119.800 0.017 0.000 2.396 516 Q HA 0.218 4.608 4.340 0.083 0.000 0.220 516 Q C -0.778 175.224 176.000 0.004 0.000 0.900 516 Q CA 0.082 55.891 55.803 0.011 0.000 0.925 516 Q CB 0.979 29.731 28.738 0.023 0.000 1.065 516 Q HN 0.551 nan 8.270 nan 0.000 0.535 517 L N -0.404 120.835 121.223 0.026 0.000 2.643 517 L HA 0.358 4.747 4.340 0.083 0.000 0.257 517 L C -1.958 174.934 176.870 0.037 0.000 0.922 517 L CA -0.655 54.202 54.840 0.028 0.000 0.909 517 L CB 2.257 44.344 42.059 0.046 0.000 1.424 517 L HN -0.292 nan 8.230 nan 0.000 0.422 518 V N 4.901 124.798 119.914 -0.028 0.000 2.357 518 V HA 0.495 4.665 4.120 0.083 0.000 0.284 518 V C -0.331 175.815 176.094 0.085 0.000 1.018 518 V CA -0.724 61.548 62.300 -0.047 0.000 0.841 518 V CB 1.707 33.335 31.823 -0.326 0.000 0.991 518 V HN 0.512 nan 8.190 nan 0.000 0.437 519 V N 6.296 126.329 119.914 0.199 0.000 2.408 519 V HA 0.285 4.455 4.120 0.083 0.000 0.267 519 V C 0.098 176.326 176.094 0.222 0.000 1.047 519 V CA -0.267 62.174 62.300 0.235 0.000 0.937 519 V CB 1.511 33.547 31.823 0.356 0.000 0.999 519 V HN 0.604 nan 8.190 nan 0.000 0.472 520 V N 7.249 127.298 119.914 0.226 0.000 2.347 520 V HA 0.448 4.618 4.120 0.083 0.000 0.280 520 V C 0.019 176.256 176.094 0.238 0.000 1.021 520 V CA -0.383 62.096 62.300 0.299 0.000 0.847 520 V CB 1.584 33.613 31.823 0.343 0.000 0.990 520 V HN 0.657 nan 8.190 nan 0.000 0.444 521 I N 6.499 127.204 120.570 0.225 0.000 2.315 521 I HA 0.427 4.647 4.170 0.083 0.000 0.291 521 I C -0.364 175.872 176.117 0.199 0.000 1.006 521 I CA -0.138 61.239 61.300 0.127 0.000 1.265 521 I CB 1.044 39.058 38.000 0.023 0.000 1.387 521 I HN 0.354 nan 8.210 nan 0.000 0.475 522 L N 7.975 129.280 121.223 0.136 0.000 2.333 522 L HA 0.488 4.878 4.340 0.083 0.000 0.269 522 L C -1.720 175.194 176.870 0.074 0.000 1.010 522 L CA -1.511 53.408 54.840 0.132 0.000 0.818 522 L CB 2.007 44.132 42.059 0.109 0.000 1.306 522 L HN 0.360 nan 8.230 nan 0.000 0.430 523 P HA 0.129 nan 4.420 nan 0.000 0.249 523 P C 0.505 177.814 177.300 0.014 0.000 1.229 523 P CA 0.588 63.710 63.100 0.038 0.000 0.788 523 P CB 0.966 32.696 31.700 0.050 0.000 1.072 524 G N -0.209 108.597 108.800 0.009 0.000 2.295 524 G HA2 -0.062 3.948 3.960 0.083 0.000 0.155 524 G HA3 -0.062 3.948 3.960 0.083 0.000 0.155 524 G C -1.406 173.479 174.900 -0.025 0.000 1.307 524 G CA -0.731 44.361 45.100 -0.014 0.000 1.140 524 G HN -0.118 nan 8.290 nan 0.000 0.470 525 K N 1.310 121.691 120.400 -0.031 0.000 2.368 525 K HA 0.596 4.966 4.320 0.083 0.000 0.282 525 K C -0.212 176.383 176.600 -0.008 0.000 1.035 525 K CA 0.494 56.760 56.287 -0.035 0.000 0.973 525 K CB 0.937 33.417 32.500 -0.034 0.000 0.957 525 K HN 0.907 nan 8.250 nan 0.000 0.474 526 T N 1.781 116.338 114.554 0.004 0.000 2.957 526 T HA 0.260 4.659 4.350 0.083 0.000 0.336 526 T C -2.200 172.513 174.700 0.021 0.000 1.462 526 T CA -1.154 60.954 62.100 0.013 0.000 1.073 526 T CB 1.333 70.210 68.868 0.015 0.000 1.319 526 T HN 0.252 nan 8.240 nan 0.000 0.485 527 P HA 0.002 nan 4.420 nan 0.000 0.225 527 P C 1.626 178.894 177.300 -0.053 0.000 1.148 527 P CA 0.574 63.668 63.100 -0.011 0.000 0.779 527 P CB -0.018 31.670 31.700 -0.021 0.000 0.780 528 V N -0.577 119.281 119.914 -0.094 0.000 2.392 528 V HA -0.267 3.903 4.120 0.083 0.000 0.249 528 V C 2.515 178.483 176.094 -0.209 0.000 1.059 528 V CA 1.768 63.922 62.300 -0.244 0.000 1.051 528 V CB -1.454 30.129 31.823 -0.400 0.000 0.658 528 V HN 0.048 nan 8.190 nan 0.000 0.455 529 Y N 1.396 121.594 120.300 -0.169 0.000 2.070 529 Y HA -0.286 4.311 4.550 0.079 0.000 0.280 529 Y C 2.446 178.287 175.900 -0.099 0.000 1.148 529 Y CA 2.039 60.071 58.100 -0.114 0.000 1.125 529 Y CB -0.508 37.915 38.460 -0.063 0.000 0.975 529 Y HN 0.159 nan 8.280 nan 0.000 0.492 530 A N -0.204 122.585 122.820 -0.052 0.000 1.940 530 A HA -0.254 4.116 4.320 0.083 0.000 0.219 530 A C 2.049 179.518 177.584 -0.191 0.000 1.176 530 A CA 2.040 54.005 52.037 -0.120 0.000 0.631 530 A CB -0.808 18.184 19.000 -0.012 0.000 0.814 530 A HN 0.602 nan 8.150 nan 0.000 0.446 531 E N -0.225 119.855 120.200 -0.199 0.000 2.107 531 E HA -0.074 4.326 4.350 0.083 0.000 0.191 531 E C 1.795 178.215 176.600 -0.301 0.000 0.982 531 E CA 1.280 57.545 56.400 -0.225 0.000 0.809 531 E CB -0.357 29.208 29.700 -0.225 0.000 0.756 531 E HN 0.232 nan 8.360 nan 0.000 0.459 532 V N 1.206 120.902 119.914 -0.363 0.000 2.287 532 V HA -0.264 3.906 4.120 0.083 0.000 0.248 532 V C 2.276 178.247 176.094 -0.206 0.000 1.053 532 V CA 1.988 64.089 62.300 -0.332 0.000 1.027 532 V CB -0.485 31.194 31.823 -0.240 0.000 0.646 532 V HN 0.206 nan 8.190 nan 0.000 0.447 533 K N -0.123 120.094 120.400 -0.306 0.000 2.025 533 K HA -0.122 4.248 4.320 0.083 0.000 0.207 533 K C 2.198 178.717 176.600 -0.134 0.000 1.049 533 K CA 1.174 57.321 56.287 -0.233 0.000 0.933 533 K CB -0.626 31.667 32.500 -0.344 0.000 0.714 533 K HN 0.315 nan 8.250 nan 0.000 0.438 534 R N 0.951 121.364 120.500 -0.144 0.000 2.115 534 R HA -0.156 4.233 4.340 0.083 0.000 0.239 534 R C 2.190 178.447 176.300 -0.072 0.000 1.133 534 R CA 1.953 57.996 56.100 -0.096 0.000 0.935 534 R CB -0.421 29.818 30.300 -0.101 0.000 0.853 534 R HN -0.012 nan 8.270 nan 0.000 0.433 535 V N -0.222 119.633 119.914 -0.098 0.000 2.270 535 V HA -0.151 4.019 4.120 0.083 0.000 0.245 535 V C 2.465 178.589 176.094 0.049 0.000 1.043 535 V CA 2.085 64.354 62.300 -0.053 0.000 1.014 535 V CB -1.042 30.685 31.823 -0.160 0.000 0.645 535 V HN 0.655 nan 8.190 nan 0.000 0.447 536 G N -0.378 108.485 108.800 0.106 0.000 2.418 536 G HA2 -0.228 3.782 3.960 0.083 0.000 0.217 536 G HA3 -0.228 3.782 3.960 0.083 0.000 0.217 536 G C 1.219 176.154 174.900 0.058 0.000 1.158 536 G CA 1.124 46.317 45.100 0.155 0.000 0.771 536 G HN 0.519 nan 8.290 nan 0.000 0.545 537 D N -0.354 120.056 120.400 0.017 0.000 2.162 537 D HA 0.029 4.719 4.640 0.083 0.000 0.205 537 D C 2.573 178.873 176.300 0.001 0.000 0.964 537 D CA 1.284 55.285 54.000 0.001 0.000 0.847 537 D CB -0.237 40.553 40.800 -0.017 0.000 0.988 537 D HN 0.255 nan 8.370 nan 0.000 0.480 538 T N -0.439 114.112 114.554 -0.005 0.000 3.034 538 T HA 0.102 4.501 4.350 0.083 0.000 0.248 538 T C 2.020 176.720 174.700 0.000 0.000 1.040 538 T CA 0.170 62.266 62.100 -0.006 0.000 1.107 538 T CB 0.602 69.461 68.868 -0.015 0.000 0.932 538 T HN -0.074 nan 8.240 nan 0.000 0.474 539 V N 0.689 120.607 119.914 0.006 0.000 2.521 539 V HA 0.197 4.366 4.120 0.083 0.000 0.239 539 V C 1.711 177.819 176.094 0.024 0.000 1.053 539 V CA 0.669 62.976 62.300 0.011 0.000 1.073 539 V CB -0.144 31.683 31.823 0.007 0.000 0.746 539 V HN 0.238 nan 8.190 nan 0.000 0.476 540 L N 0.619 121.868 121.223 0.043 0.000 2.590 540 L HA 0.480 4.870 4.340 0.083 0.000 0.227 540 L C 1.523 178.413 176.870 0.033 0.000 1.099 540 L CA 0.947 55.817 54.840 0.049 0.000 0.872 540 L CB -0.977 41.136 42.059 0.089 0.000 1.088 540 L HN 0.548 nan 8.230 nan 0.000 0.479 541 G N 1.123 109.941 108.800 0.030 0.000 2.359 541 G HA2 -0.311 3.699 3.960 0.083 0.000 0.298 541 G HA3 -0.311 3.699 3.960 0.083 0.000 0.298 541 G C 0.049 174.956 174.900 0.012 0.000 1.030 541 G CA 0.365 45.474 45.100 0.016 0.000 1.149 541 G HN 0.267 nan 8.290 nan 0.000 0.512 542 M N 0.446 120.059 119.600 0.023 0.000 2.253 542 M HA 0.622 5.152 4.480 0.083 0.000 0.314 542 M C 0.451 176.749 176.300 -0.003 0.000 1.019 542 M CA -0.562 54.736 55.300 -0.003 0.000 0.932 542 M CB 2.306 34.893 32.600 -0.021 0.000 1.606 542 M HN 0.566 nan 8.290 nan 0.000 0.430 543 A N 2.375 125.182 122.820 -0.020 0.000 2.488 543 A HA 0.546 4.916 4.320 0.083 0.000 0.249 543 A C 0.211 177.788 177.584 -0.012 0.000 1.083 543 A CA -0.038 51.992 52.037 -0.011 0.000 0.768 543 A CB -0.181 18.809 19.000 -0.018 0.000 1.017 543 A HN 0.811 nan 8.150 nan 0.000 0.496 544 T N 0.323 114.889 114.554 0.021 0.000 2.900 544 T HA 0.631 5.030 4.350 0.083 0.000 0.295 544 T C -0.833 173.908 174.700 0.067 0.000 1.044 544 T CA -0.741 61.387 62.100 0.047 0.000 0.995 544 T CB 1.764 70.699 68.868 0.111 0.000 1.072 544 T HN 0.620 nan 8.240 nan 0.000 0.473 545 Q N 1.387 121.242 119.800 0.092 0.000 2.290 545 Q HA 0.533 4.922 4.340 0.083 0.000 0.269 545 Q C -1.206 174.883 176.000 0.148 0.000 1.016 545 Q CA -0.473 55.396 55.803 0.110 0.000 0.754 545 Q CB 0.951 29.740 28.738 0.086 0.000 1.247 545 Q HN 1.005 nan 8.270 nan 0.000 0.451 546 C N 2.300 121.706 119.300 0.176 0.000 2.539 546 C HA 0.798 5.308 4.460 0.083 0.000 0.392 546 C C -0.030 175.045 174.990 0.143 0.000 1.269 546 C CA -0.602 58.532 59.018 0.194 0.000 2.250 546 C CB 0.595 28.509 27.740 0.291 0.000 2.584 546 C HN 0.708 nan 8.230 nan 0.000 0.589 547 V N 3.786 123.766 119.914 0.110 0.000 2.888 547 V HA 0.393 4.563 4.120 0.083 0.000 0.309 547 V C -1.146 174.955 176.094 0.012 0.000 1.114 547 V CA -0.411 61.922 62.300 0.054 0.000 0.940 547 V CB 2.134 33.976 31.823 0.031 0.000 1.021 547 V HN 0.878 nan 8.190 nan 0.000 0.426 548 Q N 4.736 124.532 119.800 -0.007 0.000 2.314 548 Q HA 0.189 4.578 4.340 0.083 0.000 0.258 548 Q C 0.946 176.910 176.000 -0.060 0.000 0.954 548 Q CA -0.077 55.713 55.803 -0.021 0.000 0.890 548 Q CB 1.446 30.172 28.738 -0.019 0.000 1.210 548 Q HN 0.950 nan 8.270 nan 0.000 0.410 549 M N 3.697 123.266 119.600 -0.051 0.000 2.144 549 M HA -0.247 4.283 4.480 0.083 0.000 0.260 549 M C 1.838 178.075 176.300 -0.106 0.000 1.067 549 M CA 1.836 57.086 55.300 -0.083 0.000 1.095 549 M CB -0.012 32.563 32.600 -0.043 0.000 1.365 549 M HN 0.497 nan 8.290 nan 0.000 0.406 550 K N 0.016 120.373 120.400 -0.072 0.000 2.209 550 K HA -0.163 4.207 4.320 0.083 0.000 0.204 550 K C 0.715 177.285 176.600 -0.051 0.000 1.048 550 K CA 2.097 58.345 56.287 -0.065 0.000 0.940 550 K CB -1.076 31.401 32.500 -0.038 0.000 0.729 550 K HN 0.586 nan 8.250 nan 0.000 0.451 551 N N 0.496 119.168 118.700 -0.048 0.000 2.467 551 N HA -0.012 4.778 4.740 0.083 0.000 0.184 551 N C 1.251 176.743 175.510 -0.030 0.000 1.106 551 N CA 0.074 53.119 53.050 -0.010 0.000 0.892 551 N CB 0.455 38.953 38.487 0.017 0.000 0.969 551 N HN -0.043 nan 8.380 nan 0.000 0.454 552 V N 0.525 120.340 119.914 -0.165 0.000 3.125 552 V HA -0.044 4.126 4.120 0.083 0.000 0.249 552 V C 1.944 178.008 176.094 -0.050 0.000 1.113 552 V CA 1.007 63.140 62.300 -0.278 0.000 1.106 552 V CB 0.003 31.515 31.823 -0.519 0.000 0.768 552 V HN 0.232 nan 8.190 nan 0.000 0.468 553 Q N 0.532 120.267 119.800 -0.108 0.000 2.083 553 Q HA 0.017 4.406 4.340 0.083 0.000 0.198 553 Q C 0.497 176.544 176.000 0.078 0.000 0.969 553 Q CA 1.014 56.723 55.803 -0.158 0.000 0.838 553 Q CB 0.149 28.701 28.738 -0.310 0.000 0.900 553 Q HN 0.523 nan 8.270 nan 0.000 0.436 554 R N 0.833 121.365 120.500 0.054 0.000 2.502 554 R HA 0.277 4.667 4.340 0.083 0.000 0.300 554 R C -0.848 175.509 176.300 0.094 0.000 0.984 554 R CA -0.297 55.856 56.100 0.088 0.000 0.882 554 R CB 1.729 32.064 30.300 0.058 0.000 1.180 554 R HN 0.044 nan 8.270 nan 0.000 0.444 555 T N -0.893 113.738 114.554 0.129 0.000 2.918 555 T HA 0.573 4.973 4.350 0.083 0.000 0.283 555 T C 0.411 175.164 174.700 0.088 0.000 1.001 555 T CA -0.602 61.581 62.100 0.139 0.000 1.041 555 T CB 1.731 70.711 68.868 0.188 0.000 1.028 555 T HN 0.597 nan 8.240 nan 0.000 0.511 556 T N -1.458 113.142 114.554 0.076 0.000 2.906 556 T HA 0.540 4.940 4.350 0.083 0.000 0.295 556 T C -2.428 172.297 174.700 0.042 0.000 1.061 556 T CA -1.970 60.160 62.100 0.050 0.000 1.000 556 T CB 1.588 70.479 68.868 0.038 0.000 1.103 556 T HN 0.254 nan 8.240 nan 0.000 0.486 557 P HA -0.103 nan 4.420 nan 0.000 0.218 557 P C 1.560 178.869 177.300 0.015 0.000 1.148 557 P CA 0.942 64.051 63.100 0.014 0.000 0.822 557 P CB 0.188 31.891 31.700 0.004 0.000 0.784 558 Q N -0.346 119.465 119.800 0.017 0.000 2.079 558 Q HA -0.135 4.255 4.340 0.083 0.000 0.200 558 Q C 1.886 177.903 176.000 0.028 0.000 0.974 558 Q CA 2.362 58.175 55.803 0.016 0.000 0.840 558 Q CB -0.485 28.261 28.738 0.013 0.000 0.898 558 Q HN 0.286 nan 8.270 nan 0.000 0.430 559 T N -1.541 113.038 114.554 0.042 0.000 2.942 559 T HA -0.023 4.377 4.350 0.083 0.000 0.265 559 T C 1.820 176.569 174.700 0.081 0.000 1.062 559 T CA 0.695 62.831 62.100 0.060 0.000 1.139 559 T CB -0.252 68.656 68.868 0.068 0.000 0.883 559 T HN 0.227 nan 8.240 nan 0.000 0.468 560 L N 1.481 122.748 121.223 0.074 0.000 2.056 560 L HA -0.030 4.359 4.340 0.083 0.000 0.207 560 L C 3.190 180.079 176.870 0.032 0.000 1.078 560 L CA 1.358 56.232 54.840 0.057 0.000 0.749 560 L CB -0.690 41.376 42.059 0.011 0.000 0.901 560 L HN 0.366 nan 8.230 nan 0.000 0.433 561 S N 0.165 115.879 115.700 0.023 0.000 2.356 561 S HA -0.213 4.307 4.470 0.083 0.000 0.223 561 S C 1.711 176.332 174.600 0.034 0.000 1.032 561 S CA 1.886 60.096 58.200 0.016 0.000 1.005 561 S CB -0.448 62.751 63.200 -0.003 0.000 0.867 561 S HN 0.491 nan 8.310 nan 0.000 0.449 562 N N 0.652 119.375 118.700 0.038 0.000 2.061 562 N HA -0.168 4.622 4.740 0.083 0.000 0.193 562 N C 1.752 177.299 175.510 0.062 0.000 1.030 562 N CA 1.576 54.654 53.050 0.047 0.000 0.856 562 N CB -0.344 38.170 38.487 0.045 0.000 1.023 562 N HN 0.317 nan 8.380 nan 0.000 0.424 563 L N 1.005 122.270 121.223 0.071 0.000 2.046 563 L HA -0.103 4.287 4.340 0.083 0.000 0.208 563 L C 2.085 178.990 176.870 0.059 0.000 1.077 563 L CA 1.544 56.432 54.840 0.080 0.000 0.747 563 L CB -0.620 41.511 42.059 0.120 0.000 0.896 563 L HN 0.262 nan 8.230 nan 0.000 0.432 564 C N -0.669 118.661 119.300 0.049 0.000 2.425 564 C HA -0.136 4.374 4.460 0.083 0.000 0.277 564 C C 2.738 177.801 174.990 0.122 0.000 1.280 564 C CA 0.834 59.886 59.018 0.058 0.000 1.744 564 C CB -1.119 26.660 27.740 0.066 0.000 1.989 564 C HN 0.578 nan 8.230 nan 0.000 0.491 565 L N 0.427 121.736 121.223 0.142 0.000 2.056 565 L HA -0.150 4.240 4.340 0.083 0.000 0.207 565 L C 2.648 179.590 176.870 0.120 0.000 1.078 565 L CA 1.521 56.475 54.840 0.191 0.000 0.749 565 L CB -0.542 41.600 42.059 0.137 0.000 0.901 565 L HN 0.366 nan 8.230 nan 0.000 0.433 566 K N 0.120 120.570 120.400 0.083 0.000 2.097 566 K HA -0.101 4.268 4.320 0.083 0.000 0.205 566 K C 2.080 178.707 176.600 0.044 0.000 1.050 566 K CA 1.189 57.515 56.287 0.065 0.000 0.938 566 K CB -0.139 32.401 32.500 0.067 0.000 0.718 566 K HN 0.250 nan 8.250 nan 0.000 0.442 567 I N 1.750 122.339 120.570 0.031 0.000 2.286 567 I HA -0.290 3.930 4.170 0.083 0.000 0.248 567 I C 2.442 178.539 176.117 -0.033 0.000 1.115 567 I CA 0.911 62.207 61.300 -0.006 0.000 1.392 567 I CB -0.322 37.656 38.000 -0.036 0.000 1.065 567 I HN 0.289 nan 8.210 nan 0.000 0.418 568 N N 0.772 119.450 118.700 -0.037 0.000 2.188 568 N HA -0.170 4.620 4.740 0.083 0.000 0.184 568 N C 2.022 177.499 175.510 -0.055 0.000 1.018 568 N CA 1.423 54.396 53.050 -0.129 0.000 0.858 568 N CB 0.085 38.386 38.487 -0.310 0.000 0.989 568 N HN 0.265 nan 8.380 nan 0.000 0.426 569 V N 1.267 121.186 119.914 0.008 0.000 2.427 569 V HA -0.128 4.041 4.120 0.083 0.000 0.248 569 V C 2.007 178.110 176.094 0.015 0.000 1.051 569 V CA 1.583 63.908 62.300 0.042 0.000 1.048 569 V CB -0.331 31.524 31.823 0.053 0.000 0.666 569 V HN 0.238 nan 8.190 nan 0.000 0.456 570 K N -0.720 119.679 120.400 -0.001 0.000 2.217 570 K HA -0.002 4.368 4.320 0.083 0.000 0.202 570 K C 1.668 178.243 176.600 -0.042 0.000 1.051 570 K CA 1.190 57.470 56.287 -0.011 0.000 0.952 570 K CB -0.025 32.476 32.500 0.001 0.000 0.736 570 K HN 0.369 nan 8.250 nan 0.000 0.453 571 L N -0.731 120.450 121.223 -0.070 0.000 2.609 571 L HA 0.183 4.573 4.340 0.083 0.000 0.230 571 L C 1.099 177.863 176.870 -0.176 0.000 1.087 571 L CA 0.265 55.044 54.840 -0.102 0.000 0.874 571 L CB 0.281 42.283 42.059 -0.095 0.000 1.114 571 L HN 0.004 nan 8.230 nan 0.000 0.488 572 G N 0.000 108.665 108.800 -0.224 0.000 5.446 572 G HA2 0.000 4.010 3.960 0.083 0.000 0.244 572 G HA3 0.000 4.010 3.960 0.083 0.000 0.244 572 G CA 0.000 44.754 45.100 -0.576 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925