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 1sj8_1_A DATA FIRST_RESID 486 DATA SEQUENCE PPLTSAQQAL TGTINSSMQA VQAAQATLDD FETLPPLGQD AASKAWRKNK DATA SEQUENCE MDESKHEIHS QVDAITAGTA SVVNLTAGDP AETDYTAVGC AVTTISSNLT DATA SEQUENCE EMSRGVKLLA ALLEDEGGNG RPLLQAAKGL AGAVSELLRS AQPASAEPRQ DATA SEQUENCE NLLQAAGNVG QASGELLQQI GESDTDPHFQ DVLMQLANAV ASAAAALVLK DATA SEQUENCE AKSVAQRTED SGLQTQVIAA ATQCALSTSQ LVACTKVVAP TISSPVCQEQ DATA SEQUENCE LVEAGRLVAK AVEGCVSASQ AATEDGQLLR GVGAAATAVT QALNELL 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 486 P HA 0.000 nan 4.420 nan 0.000 0.216 486 P C 0.000 177.295 177.300 -0.009 0.000 1.155 486 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 486 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 487 P HA 0.239 nan 4.420 nan 0.000 0.271 487 P C 0.098 177.380 177.300 -0.030 0.000 1.218 487 P CA -0.325 62.763 63.100 -0.020 0.000 0.780 487 P CB 0.791 32.479 31.700 -0.019 0.000 0.901 488 L N 1.357 122.555 121.223 -0.041 0.000 2.554 488 L HA 0.008 4.349 4.340 0.001 0.000 0.293 488 L C 1.627 178.449 176.870 -0.079 0.000 1.252 488 L CA 0.202 55.000 54.840 -0.070 0.000 0.862 488 L CB -0.377 41.632 42.059 -0.083 0.000 1.113 488 L HN 0.637 nan 8.230 nan 0.000 0.510 489 T N -1.304 113.184 114.554 -0.111 0.000 2.824 489 T HA 0.146 4.496 4.350 0.001 0.000 0.277 489 T C 1.204 175.828 174.700 -0.127 0.000 0.975 489 T CA -0.399 61.640 62.100 -0.102 0.000 0.966 489 T CB 1.381 70.188 68.868 -0.101 0.000 1.054 489 T HN 0.556 nan 8.240 nan 0.000 0.533 490 S N 0.644 116.288 115.700 -0.093 0.000 2.374 490 S HA -0.129 4.342 4.470 0.001 0.000 0.227 490 S C 2.455 176.982 174.600 -0.122 0.000 1.037 490 S CA 1.389 59.537 58.200 -0.086 0.000 1.024 490 S CB -1.106 62.062 63.200 -0.053 0.000 0.861 490 S HN 0.892 nan 8.310 nan 0.000 0.456 491 A N 0.926 123.654 122.820 -0.153 0.000 1.933 491 A HA -0.169 4.152 4.320 0.001 0.000 0.218 491 A C 2.091 179.433 177.584 -0.405 0.000 1.175 491 A CA 1.421 53.344 52.037 -0.189 0.000 0.628 491 A CB -0.540 18.385 19.000 -0.125 0.000 0.814 491 A HN 0.557 nan 8.150 nan 0.000 0.444 492 Q N -0.884 118.562 119.800 -0.590 0.000 2.123 492 Q HA -0.172 4.168 4.340 0.001 0.000 0.199 492 Q C 2.312 178.146 176.000 -0.277 0.000 0.966 492 Q CA 1.491 56.913 55.803 -0.634 0.000 0.845 492 Q CB -0.137 28.289 28.738 -0.519 0.000 0.907 492 Q HN 0.764 nan 8.270 nan 0.000 0.439 493 Q N -0.143 119.546 119.800 -0.185 0.000 2.079 493 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 493 Q C 2.102 178.054 176.000 -0.080 0.000 0.974 493 Q CA 1.139 56.880 55.803 -0.103 0.000 0.840 493 Q CB -0.106 28.584 28.738 -0.079 0.000 0.898 493 Q HN 0.340 nan 8.270 nan 0.000 0.430 494 A N 1.031 123.799 122.820 -0.087 0.000 1.902 494 A HA -0.182 4.138 4.320 0.001 0.000 0.217 494 A C 2.055 179.622 177.584 -0.028 0.000 1.181 494 A CA 1.145 53.153 52.037 -0.048 0.000 0.623 494 A CB -0.673 18.306 19.000 -0.035 0.000 0.818 494 A HN 0.355 nan 8.150 nan 0.000 0.443 495 L N 0.115 121.317 121.223 -0.034 0.000 2.081 495 L HA -0.155 4.185 4.340 0.001 0.000 0.212 495 L C 2.377 179.256 176.870 0.015 0.000 1.080 495 L CA 2.821 57.678 54.840 0.028 0.000 0.754 495 L CB -1.098 41.024 42.059 0.104 0.000 0.893 495 L HN 0.392 nan 8.230 nan 0.000 0.433 496 T N -0.672 113.874 114.554 -0.014 0.000 2.759 496 T HA -0.126 4.225 4.350 0.001 0.000 0.269 496 T C 1.660 176.357 174.700 -0.006 0.000 1.042 496 T CA 1.284 63.378 62.100 -0.009 0.000 1.140 496 T CB -0.873 67.981 68.868 -0.024 0.000 0.864 496 T HN 0.604 nan 8.240 nan 0.000 0.455 497 G N 0.590 109.384 108.800 -0.010 0.000 2.484 497 G HA2 -0.134 3.826 3.960 0.001 0.000 0.218 497 G HA3 -0.134 3.826 3.960 0.001 0.000 0.218 497 G C 1.618 176.519 174.900 0.001 0.000 1.130 497 G CA 1.115 46.211 45.100 -0.006 0.000 0.784 497 G HN 0.445 nan 8.290 nan 0.000 0.543 498 T N 1.110 115.668 114.554 0.006 0.000 2.894 498 T HA 0.068 4.418 4.350 0.001 0.000 0.258 498 T C 2.391 177.097 174.700 0.011 0.000 1.043 498 T CA 0.410 62.516 62.100 0.011 0.000 1.141 498 T CB -0.072 68.808 68.868 0.019 0.000 0.873 498 T HN 0.222 nan 8.240 nan 0.000 0.449 499 I N 1.857 122.436 120.570 0.014 0.000 2.264 499 I HA -0.226 3.944 4.170 0.001 0.000 0.248 499 I C 2.155 178.276 176.117 0.007 0.000 1.111 499 I CA 1.346 62.654 61.300 0.013 0.000 1.382 499 I CB -0.550 37.460 38.000 0.017 0.000 1.060 499 I HN 0.312 nan 8.210 nan 0.000 0.418 500 N N 0.166 118.868 118.700 0.004 0.000 2.084 500 N HA -0.159 4.581 4.740 0.001 0.000 0.190 500 N C 1.956 177.467 175.510 0.001 0.000 1.030 500 N CA 1.516 54.567 53.050 0.001 0.000 0.849 500 N CB -0.107 38.379 38.487 -0.001 0.000 1.012 500 N HN 0.138 nan 8.380 nan 0.000 0.423 501 S N -0.011 115.690 115.700 0.002 0.000 2.370 501 S HA -0.090 4.380 4.470 0.001 0.000 0.226 501 S C 2.041 176.642 174.600 0.002 0.000 1.033 501 S CA 0.989 59.190 58.200 0.002 0.000 1.011 501 S CB -0.195 63.007 63.200 0.003 0.000 0.852 501 S HN 0.277 nan 8.310 nan 0.000 0.457 502 S N 1.041 116.743 115.700 0.003 0.000 2.371 502 S HA 0.057 4.527 4.470 0.001 0.000 0.224 502 S C 1.942 176.543 174.600 0.001 0.000 1.029 502 S CA 0.795 58.997 58.200 0.003 0.000 0.978 502 S CB -0.251 62.951 63.200 0.004 0.000 0.833 502 S HN 0.324 nan 8.310 nan 0.000 0.466 503 M N 1.595 121.196 119.600 0.002 0.000 2.082 503 M HA -0.161 4.319 4.480 0.001 0.000 0.258 503 M C 2.332 178.631 176.300 -0.000 0.000 1.069 503 M CA 1.508 56.808 55.300 0.000 0.000 1.102 503 M CB -1.202 31.398 32.600 0.001 0.000 1.336 503 M HN 0.417 nan 8.290 nan 0.000 0.404 504 Q N -0.685 119.115 119.800 -0.000 0.000 2.124 504 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 504 Q C 1.744 177.744 176.000 -0.001 0.000 0.977 504 Q CA 1.807 57.609 55.803 -0.001 0.000 0.850 504 Q CB 0.009 28.747 28.738 -0.000 0.000 0.901 504 Q HN 0.537 nan 8.270 nan 0.000 0.429 505 A N -0.474 122.346 122.820 0.000 0.000 2.119 505 A HA -0.004 4.317 4.320 0.001 0.000 0.216 505 A C 1.938 179.521 177.584 -0.001 0.000 1.152 505 A CA 0.666 52.703 52.037 0.000 0.000 0.708 505 A CB 0.064 19.065 19.000 0.001 0.000 0.805 505 A HN 0.278 nan 8.150 nan 0.000 0.460 506 V N 0.235 120.148 119.914 -0.002 0.000 2.878 506 V HA -0.184 3.936 4.120 0.001 0.000 0.250 506 V C 2.630 178.722 176.094 -0.004 0.000 1.075 506 V CA 1.771 64.069 62.300 -0.003 0.000 1.096 506 V CB -0.261 31.561 31.823 -0.003 0.000 0.724 506 V HN 0.887 nan 8.190 nan 0.000 0.467 507 Q N 0.717 120.515 119.800 -0.004 0.000 2.187 507 Q HA -0.078 4.262 4.340 0.001 0.000 0.199 507 Q C 2.085 178.082 176.000 -0.005 0.000 0.957 507 Q CA 1.691 57.491 55.803 -0.005 0.000 0.857 507 Q CB -0.244 28.492 28.738 -0.004 0.000 0.929 507 Q HN 0.509 nan 8.270 nan 0.000 0.453 508 A N 1.395 124.212 122.820 -0.004 0.000 1.873 508 A HA 0.028 4.349 4.320 0.001 0.000 0.215 508 A C 2.376 179.958 177.584 -0.004 0.000 1.186 508 A CA 1.548 53.583 52.037 -0.003 0.000 0.616 508 A CB -0.937 18.062 19.000 -0.001 0.000 0.823 508 A HN 0.569 nan 8.150 nan 0.000 0.442 509 A N -1.088 121.730 122.820 -0.004 0.000 1.930 509 A HA -0.172 4.149 4.320 0.001 0.000 0.217 509 A C 2.152 179.730 177.584 -0.009 0.000 1.175 509 A CA 1.644 53.679 52.037 -0.004 0.000 0.627 509 A CB -0.536 18.462 19.000 -0.002 0.000 0.815 509 A HN 0.621 nan 8.150 nan 0.000 0.443 510 Q N -0.640 119.154 119.800 -0.010 0.000 2.084 510 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 510 Q C 1.494 177.483 176.000 -0.018 0.000 0.978 510 Q CA 1.121 56.915 55.803 -0.014 0.000 0.844 510 Q CB -0.272 28.459 28.738 -0.012 0.000 0.898 510 Q HN 0.604 nan 8.270 nan 0.000 0.426 511 A N -0.330 122.482 122.820 -0.014 0.000 2.728 511 A HA 0.094 4.414 4.320 0.001 0.000 0.258 511 A C 0.706 178.279 177.584 -0.018 0.000 1.454 511 A CA 0.439 52.466 52.037 -0.017 0.000 1.146 511 A CB -0.073 18.920 19.000 -0.012 0.000 0.985 511 A HN 0.253 nan 8.150 nan 0.000 0.603 512 T N -1.349 113.192 114.554 -0.023 0.000 3.123 512 T HA 0.206 4.556 4.350 0.001 0.000 0.266 512 T C 0.835 175.513 174.700 -0.036 0.000 0.873 512 T CA -0.079 62.009 62.100 -0.021 0.000 0.854 512 T CB -0.094 68.769 68.868 -0.009 0.000 1.254 512 T HN 0.349 nan 8.240 nan 0.000 0.570 513 L N 1.467 122.663 121.223 -0.045 0.000 2.653 513 L HA 0.238 4.579 4.340 0.001 0.000 0.232 513 L C 1.246 178.050 176.870 -0.110 0.000 1.169 513 L CA 0.111 54.910 54.840 -0.068 0.000 0.951 513 L CB -0.050 41.980 42.059 -0.049 0.000 1.181 513 L HN 0.120 nan 8.230 nan 0.000 0.460 514 D N 0.075 120.413 120.400 -0.103 0.000 2.106 514 D HA -0.063 4.578 4.640 0.001 0.000 0.203 514 D C 0.731 176.906 176.300 -0.209 0.000 0.977 514 D CA 1.230 55.156 54.000 -0.122 0.000 0.844 514 D CB 0.389 41.143 40.800 -0.077 0.000 1.002 514 D HN 0.206 nan 8.370 nan 0.000 0.461 515 D N -2.048 118.233 120.400 -0.197 0.000 2.621 515 D HA 0.255 4.895 4.640 0.001 0.000 0.255 515 D C -0.745 175.364 176.300 -0.317 0.000 1.122 515 D CA -0.700 53.123 54.000 -0.295 0.000 1.096 515 D CB 0.839 41.578 40.800 -0.102 0.000 1.282 515 D HN -0.256 nan 8.370 nan 0.000 0.619 516 F N 0.497 120.459 119.950 0.020 0.000 2.380 516 F HA 0.270 4.797 4.527 0.001 0.000 0.325 516 F C 0.989 176.806 175.800 0.029 0.000 1.136 516 F CA -0.558 57.457 58.000 0.025 0.000 1.171 516 F CB 0.381 39.397 39.000 0.027 0.000 1.230 516 F HN 0.146 nan 8.300 nan 0.000 0.554 517 E N 0.461 120.799 120.200 0.230 0.000 2.344 517 E HA 0.052 4.402 4.350 0.001 0.000 0.270 517 E C -0.226 176.465 176.600 0.152 0.000 1.021 517 E CA -0.089 56.399 56.400 0.147 0.000 0.887 517 E CB 0.698 30.470 29.700 0.120 0.000 0.997 517 E HN 0.533 nan 8.360 nan 0.000 0.429 518 T N 4.789 119.412 114.554 0.116 0.000 2.867 518 T HA 0.183 4.534 4.350 0.001 0.000 0.297 518 T C -0.468 174.286 174.700 0.089 0.000 0.989 518 T CA -0.457 61.700 62.100 0.095 0.000 1.159 518 T CB -0.090 68.818 68.868 0.067 0.000 0.928 518 T HN 0.263 nan 8.240 nan 0.000 0.538 519 L N 8.120 129.390 121.223 0.078 0.000 2.334 519 L HA 0.561 4.901 4.340 0.001 0.000 0.275 519 L C -1.767 175.110 176.870 0.012 0.000 1.036 519 L CA -2.370 52.520 54.840 0.082 0.000 0.807 519 L CB 1.437 43.562 42.059 0.110 0.000 1.231 519 L HN 0.543 nan 8.230 nan 0.000 0.438 520 P HA 0.222 nan 4.420 nan 0.000 0.280 520 P C -2.598 174.635 177.300 -0.110 0.000 1.386 520 P CA -1.393 61.648 63.100 -0.098 0.000 0.899 520 P CB 0.108 31.702 31.700 -0.177 0.000 1.098 521 P HA -0.104 nan 4.420 nan 0.000 0.259 521 P C 0.170 177.420 177.300 -0.085 0.000 1.155 521 P CA 0.518 63.585 63.100 -0.055 0.000 0.759 521 P CB 0.515 32.191 31.700 -0.039 0.000 0.753 522 L N 2.630 123.805 121.223 -0.080 0.000 2.578 522 L HA 0.827 5.167 4.340 0.001 0.000 0.193 522 L C 1.411 178.246 176.870 -0.058 0.000 1.422 522 L CA 0.521 55.301 54.840 -0.099 0.000 2.947 522 L CB -0.940 41.057 42.059 -0.103 0.000 2.780 522 L HN 0.634 nan 8.230 nan 0.000 1.031 523 G N -1.563 107.216 108.800 -0.035 0.000 2.368 523 G HA2 0.090 4.050 3.960 0.001 0.000 0.302 523 G HA3 0.090 4.050 3.960 0.001 0.000 0.302 523 G C -0.877 174.017 174.900 -0.009 0.000 1.329 523 G CA -0.608 44.480 45.100 -0.020 0.000 0.935 523 G HN 0.104 nan 8.290 nan 0.000 0.590 524 Q N 0.305 120.102 119.800 -0.005 0.000 2.515 524 Q HA 0.110 4.450 4.340 0.001 0.000 0.214 524 Q C 1.062 177.061 176.000 -0.001 0.000 0.971 524 Q CA 0.529 56.333 55.803 0.001 0.000 0.952 524 Q CB 0.025 28.764 28.738 0.001 0.000 0.999 524 Q HN 0.608 nan 8.270 nan 0.000 0.524 525 D N -0.421 119.972 120.400 -0.011 0.000 2.703 525 D HA -0.155 4.485 4.640 0.001 0.000 0.225 525 D C 0.891 177.188 176.300 -0.005 0.000 1.119 525 D CA 0.596 54.587 54.000 -0.015 0.000 0.845 525 D CB 0.782 41.562 40.800 -0.033 0.000 1.182 525 D HN 0.238 nan 8.370 nan 0.000 0.493 526 A N 5.264 128.082 122.820 -0.003 0.000 2.631 526 A HA -0.259 4.061 4.320 0.001 0.000 0.219 526 A C 2.258 179.853 177.584 0.018 0.000 1.306 526 A CA 3.451 55.492 52.037 0.006 0.000 1.012 526 A CB -1.582 17.420 19.000 0.004 0.000 0.726 526 A HN 1.023 nan 8.150 nan 0.000 0.541 527 A N -1.980 120.850 122.820 0.017 0.000 1.882 527 A HA -0.275 4.046 4.320 0.001 0.000 0.220 527 A C 2.435 180.059 177.584 0.067 0.000 1.253 527 A CA 3.496 55.556 52.037 0.039 0.000 0.664 527 A CB -1.626 17.383 19.000 0.013 0.000 0.838 527 A HN 0.939 nan 8.150 nan 0.000 0.460 528 S N -0.525 115.178 115.700 0.005 0.000 2.422 528 S HA -0.335 4.135 4.470 0.001 0.000 0.248 528 S C 2.087 176.755 174.600 0.114 0.000 1.069 528 S CA 1.948 60.151 58.200 0.006 0.000 1.214 528 S CB -0.457 62.708 63.200 -0.058 0.000 1.122 528 S HN 0.555 nan 8.310 nan 0.000 0.432 529 K N 1.219 121.660 120.400 0.068 0.000 2.184 529 K HA -0.164 4.156 4.320 0.001 0.000 0.210 529 K C 1.345 177.998 176.600 0.089 0.000 1.048 529 K CA 1.732 58.060 56.287 0.068 0.000 0.931 529 K CB -0.593 31.930 32.500 0.039 0.000 0.718 529 K HN 0.449 nan 8.250 nan 0.000 0.465 530 A N -1.794 121.091 122.820 0.108 0.000 2.630 530 A HA 0.131 4.452 4.320 0.001 0.000 0.290 530 A C 1.268 178.942 177.584 0.151 0.000 1.267 530 A CA -0.454 51.638 52.037 0.091 0.000 0.950 530 A CB -0.432 18.603 19.000 0.058 0.000 1.144 530 A HN 0.491 nan 8.150 nan 0.000 0.527 531 W N 0.536 121.828 121.300 -0.014 0.000 2.699 531 W HA 0.059 4.719 4.660 0.000 0.000 0.265 531 W C 1.642 178.152 176.519 -0.015 0.000 1.210 531 W CA 0.766 58.103 57.345 -0.014 0.000 1.414 531 W CB 0.357 29.810 29.460 -0.011 0.000 1.043 531 W HN 0.315 nan 8.180 nan 0.000 0.599 532 R N 0.773 121.412 120.500 0.232 0.000 2.159 532 R HA -0.113 4.228 4.340 0.001 0.000 0.237 532 R C 1.961 178.225 176.300 -0.060 0.000 1.131 532 R CA 1.659 57.803 56.100 0.073 0.000 0.982 532 R CB -0.891 29.477 30.300 0.113 0.000 0.868 532 R HN 0.153 nan 8.270 nan 0.000 0.453 533 K N 0.490 120.866 120.400 -0.040 0.000 2.098 533 K HA -0.042 4.278 4.320 0.001 0.000 0.203 533 K C 1.755 178.282 176.600 -0.122 0.000 1.051 533 K CA 0.786 57.033 56.287 -0.066 0.000 0.957 533 K CB -0.067 32.414 32.500 -0.031 0.000 0.738 533 K HN 0.179 nan 8.250 nan 0.000 0.447 534 N N 1.328 119.937 118.700 -0.152 0.000 2.004 534 N HA -0.176 4.564 4.740 0.001 0.000 0.196 534 N C 1.432 176.773 175.510 -0.282 0.000 1.064 534 N CA 1.462 54.393 53.050 -0.198 0.000 0.855 534 N CB -0.011 38.354 38.487 -0.203 0.000 1.056 534 N HN 0.068 nan 8.380 nan 0.000 0.423 535 K N 0.769 120.890 120.400 -0.464 0.000 2.218 535 K HA -0.173 4.147 4.320 0.001 0.000 0.205 535 K C 2.033 178.456 176.600 -0.296 0.000 1.046 535 K CA 0.774 56.771 56.287 -0.484 0.000 0.933 535 K CB -0.372 31.608 32.500 -0.867 0.000 0.728 535 K HN 0.448 nan 8.250 nan 0.000 0.454 536 M N 0.688 120.149 119.600 -0.231 0.000 2.132 536 M HA -0.173 4.307 4.480 0.001 0.000 0.263 536 M C 0.906 177.137 176.300 -0.116 0.000 1.065 536 M CA 1.769 56.986 55.300 -0.138 0.000 1.122 536 M CB 0.041 32.584 32.600 -0.094 0.000 1.365 536 M HN 0.004 nan 8.290 nan 0.000 0.411 537 D N -0.228 120.090 120.400 -0.137 0.000 2.162 537 D HA -0.144 4.496 4.640 0.001 0.000 0.203 537 D C 1.958 178.138 176.300 -0.200 0.000 0.967 537 D CA 1.005 54.924 54.000 -0.136 0.000 0.840 537 D CB 0.106 40.827 40.800 -0.133 0.000 0.972 537 D HN 0.375 nan 8.370 nan 0.000 0.482 538 E N 0.560 120.617 120.200 -0.238 0.000 2.007 538 E HA -0.188 4.163 4.350 0.001 0.000 0.194 538 E C 2.236 178.754 176.600 -0.136 0.000 0.999 538 E CA 1.439 57.659 56.400 -0.299 0.000 0.811 538 E CB -0.812 28.762 29.700 -0.210 0.000 0.762 538 E HN 0.331 nan 8.360 nan 0.000 0.450 539 S N 1.089 116.743 115.700 -0.077 0.000 2.419 539 S HA -0.148 4.322 4.470 0.001 0.000 0.233 539 S C 1.938 176.569 174.600 0.053 0.000 1.016 539 S CA 1.326 59.528 58.200 0.004 0.000 0.974 539 S CB -0.194 62.990 63.200 -0.027 0.000 0.786 539 S HN 0.124 nan 8.310 nan 0.000 0.492 540 K N 0.661 121.075 120.400 0.023 0.000 2.211 540 K HA -0.150 4.170 4.320 0.001 0.000 0.203 540 K C 2.152 178.835 176.600 0.139 0.000 1.050 540 K CA 1.481 57.799 56.287 0.053 0.000 0.945 540 K CB -0.189 32.315 32.500 0.007 0.000 0.732 540 K HN 0.935 nan 8.250 nan 0.000 0.451 541 H N -1.890 117.179 119.070 -0.002 0.000 2.516 541 H HA 0.162 4.718 4.556 0.000 0.000 0.284 541 H C 1.318 176.688 175.328 0.069 0.000 0.999 541 H CA 0.028 56.088 56.048 0.019 0.000 1.303 541 H CB 0.244 29.995 29.762 -0.018 0.000 1.452 541 H HN 0.110 nan 8.280 nan 0.000 0.530 542 E N 1.921 122.448 120.200 0.545 0.000 2.021 542 E HA -0.173 4.178 4.350 0.001 0.000 0.200 542 E C 2.234 178.895 176.600 0.101 0.000 1.015 542 E CA 1.388 57.906 56.400 0.196 0.000 0.824 542 E CB 0.007 29.813 29.700 0.177 0.000 0.762 542 E HN 0.469 nan 8.360 nan 0.000 0.454 543 I N 1.457 122.094 120.570 0.112 0.000 2.182 543 I HA -0.361 3.809 4.170 0.001 0.000 0.248 543 I C 2.548 178.715 176.117 0.084 0.000 1.073 543 I CA 1.761 63.109 61.300 0.081 0.000 1.335 543 I CB -1.526 36.524 38.000 0.084 0.000 1.031 543 I HN 0.323 nan 8.210 nan 0.000 0.420 544 H N 1.195 120.265 119.070 -0.000 0.000 2.321 544 H HA -0.147 4.409 4.556 0.000 0.000 0.300 544 H C 2.467 177.767 175.328 -0.046 0.000 1.087 544 H CA 2.288 58.325 56.048 -0.019 0.000 1.319 544 H CB 0.371 30.122 29.762 -0.018 0.000 1.379 544 H HN 0.442 nan 8.280 nan 0.000 0.501 545 S N 0.137 115.820 115.700 -0.029 0.000 2.383 545 S HA -0.162 4.308 4.470 0.001 0.000 0.227 545 S C 2.050 176.589 174.600 -0.102 0.000 1.026 545 S CA 1.214 59.351 58.200 -0.105 0.000 0.981 545 S CB -0.307 62.824 63.200 -0.115 0.000 0.818 545 S HN 0.502 nan 8.310 nan 0.000 0.472 546 Q N 0.640 120.404 119.800 -0.061 0.000 2.119 546 Q HA 0.057 4.398 4.340 0.001 0.000 0.201 546 Q C 2.295 178.259 176.000 -0.060 0.000 0.972 546 Q CA 1.401 57.177 55.803 -0.045 0.000 0.847 546 Q CB -0.394 28.334 28.738 -0.016 0.000 0.903 546 Q HN 0.486 nan 8.270 nan 0.000 0.433 547 V N 1.295 121.163 119.914 -0.077 0.000 2.626 547 V HA -0.222 3.898 4.120 0.001 0.000 0.252 547 V C 1.327 177.351 176.094 -0.118 0.000 1.067 547 V CA 1.668 63.918 62.300 -0.084 0.000 1.081 547 V CB -0.367 31.410 31.823 -0.077 0.000 0.686 547 V HN 0.313 nan 8.190 nan 0.000 0.468 548 D N 0.415 120.713 120.400 -0.169 0.000 2.144 548 D HA -0.048 4.592 4.640 0.001 0.000 0.200 548 D C 2.171 178.412 176.300 -0.097 0.000 0.978 548 D CA 1.482 55.382 54.000 -0.167 0.000 0.833 548 D CB -0.072 40.601 40.800 -0.213 0.000 0.961 548 D HN 0.438 nan 8.370 nan 0.000 0.470 549 A N 0.394 123.167 122.820 -0.079 0.000 2.016 549 A HA -0.031 4.289 4.320 0.001 0.000 0.217 549 A C 2.084 179.642 177.584 -0.043 0.000 1.162 549 A CA 0.361 52.367 52.037 -0.053 0.000 0.662 549 A CB -0.223 18.750 19.000 -0.044 0.000 0.812 549 A HN 0.109 nan 8.150 nan 0.000 0.450 550 I N 1.035 121.578 120.570 -0.045 0.000 2.202 550 I HA -0.190 3.980 4.170 0.001 0.000 0.242 550 I C 2.776 178.871 176.117 -0.037 0.000 1.091 550 I CA 2.265 63.544 61.300 -0.035 0.000 1.368 550 I CB -1.894 36.086 38.000 -0.033 0.000 1.058 550 I HN 0.513 nan 8.210 nan 0.000 0.410 551 T N -0.102 114.424 114.554 -0.046 0.000 2.812 551 T HA 0.007 4.357 4.350 0.001 0.000 0.264 551 T C 2.112 176.789 174.700 -0.039 0.000 1.042 551 T CA 1.049 63.123 62.100 -0.043 0.000 1.140 551 T CB -0.594 68.244 68.868 -0.051 0.000 0.870 551 T HN 0.277 nan 8.240 nan 0.000 0.445 552 A N 1.958 124.753 122.820 -0.042 0.000 1.902 552 A HA 0.221 4.541 4.320 0.001 0.000 0.217 552 A C 2.714 180.280 177.584 -0.030 0.000 1.181 552 A CA 1.707 53.723 52.037 -0.036 0.000 0.623 552 A CB -1.573 17.405 19.000 -0.037 0.000 0.818 552 A HN 0.609 nan 8.150 nan 0.000 0.443 553 G N -1.133 107.649 108.800 -0.029 0.000 2.421 553 G HA2 -0.099 3.861 3.960 0.001 0.000 0.217 553 G HA3 -0.099 3.861 3.960 0.001 0.000 0.217 553 G C 1.649 176.536 174.900 -0.023 0.000 1.143 553 G CA 1.801 46.886 45.100 -0.024 0.000 0.784 553 G HN 0.709 nan 8.290 nan 0.000 0.541 554 T N -1.527 113.013 114.554 -0.024 0.000 3.088 554 T HA 0.420 4.770 4.350 0.001 0.000 0.259 554 T C 2.304 176.990 174.700 -0.024 0.000 1.122 554 T CA 1.369 63.456 62.100 -0.022 0.000 1.095 554 T CB 0.048 68.904 68.868 -0.020 0.000 0.930 554 T HN 0.220 nan 8.240 nan 0.000 0.508 555 A N 0.732 123.536 122.820 -0.027 0.000 1.984 555 A HA 0.252 4.573 4.320 0.001 0.000 0.214 555 A C 2.606 180.174 177.584 -0.027 0.000 1.173 555 A CA 1.244 53.264 52.037 -0.027 0.000 0.673 555 A CB -0.909 18.074 19.000 -0.029 0.000 0.830 555 A HN 0.520 nan 8.150 nan 0.000 0.453 556 S N -0.246 115.438 115.700 -0.026 0.000 2.345 556 S HA -0.126 4.344 4.470 0.001 0.000 0.220 556 S C 1.936 176.518 174.600 -0.030 0.000 1.031 556 S CA 1.651 59.834 58.200 -0.027 0.000 0.996 556 S CB -0.492 62.693 63.200 -0.025 0.000 0.882 556 S HN 0.276 nan 8.310 nan 0.000 0.445 557 V N 1.868 121.766 119.914 -0.026 0.000 2.324 557 V HA -0.180 3.941 4.120 0.001 0.000 0.250 557 V C 2.490 178.566 176.094 -0.030 0.000 1.060 557 V CA 2.001 64.285 62.300 -0.026 0.000 1.042 557 V CB -0.833 30.980 31.823 -0.017 0.000 0.650 557 V HN 0.436 nan 8.190 nan 0.000 0.450 558 V N 0.399 120.296 119.914 -0.027 0.000 2.287 558 V HA -0.261 3.859 4.120 0.001 0.000 0.248 558 V C 2.301 178.375 176.094 -0.033 0.000 1.053 558 V CA 2.266 64.550 62.300 -0.027 0.000 1.027 558 V CB -0.816 30.992 31.823 -0.025 0.000 0.646 558 V HN 0.587 nan 8.190 nan 0.000 0.447 559 N N -0.041 118.639 118.700 -0.034 0.000 2.244 559 N HA -0.048 4.692 4.740 0.001 0.000 0.183 559 N C 1.747 177.228 175.510 -0.048 0.000 1.016 559 N CA 1.225 54.252 53.050 -0.037 0.000 0.866 559 N CB -0.175 38.292 38.487 -0.033 0.000 0.980 559 N HN 0.409 nan 8.380 nan 0.000 0.430 560 L N 0.461 121.650 121.223 -0.056 0.000 2.240 560 L HA -0.022 4.318 4.340 0.001 0.000 0.211 560 L C 1.830 178.636 176.870 -0.107 0.000 1.106 560 L CA 0.994 55.786 54.840 -0.079 0.000 0.793 560 L CB -0.306 41.705 42.059 -0.080 0.000 0.927 560 L HN 0.206 nan 8.230 nan 0.000 0.446 561 T N -3.937 110.564 114.554 -0.088 0.000 3.122 561 T HA 0.236 4.587 4.350 0.001 0.000 0.250 561 T C 1.639 176.297 174.700 -0.071 0.000 1.067 561 T CA 0.418 62.459 62.100 -0.099 0.000 0.966 561 T CB 0.342 69.173 68.868 -0.062 0.000 1.002 561 T HN 0.193 nan 8.240 nan 0.000 0.542 562 A N 1.532 124.315 122.820 -0.060 0.000 2.067 562 A HA 0.451 4.771 4.320 0.001 0.000 0.219 562 A C 1.701 179.259 177.584 -0.044 0.000 1.158 562 A CA 0.638 52.649 52.037 -0.043 0.000 0.661 562 A CB -1.208 17.770 19.000 -0.037 0.000 0.801 562 A HN 0.651 nan 8.150 nan 0.000 0.452 563 G N -0.271 108.492 108.800 -0.061 0.000 2.590 563 G HA2 0.351 4.311 3.960 0.001 0.000 0.276 563 G HA3 0.351 4.311 3.960 0.001 0.000 0.276 563 G C -1.043 173.832 174.900 -0.042 0.000 1.337 563 G CA 0.019 45.086 45.100 -0.056 0.000 1.030 563 G HN 0.385 nan 8.290 nan 0.000 0.534 564 D N 0.296 120.679 120.400 -0.029 0.000 2.381 564 D HA 0.421 5.061 4.640 0.001 0.000 0.235 564 D C -2.471 173.834 176.300 0.007 0.000 1.068 564 D CA -1.393 52.603 54.000 -0.007 0.000 0.832 564 D CB 1.416 42.215 40.800 -0.002 0.000 1.101 564 D HN -0.008 nan 8.370 nan 0.000 0.515 565 P HA -0.025 nan 4.420 nan 0.000 0.214 565 P C 0.215 177.577 177.300 0.104 0.000 0.970 565 P CA 1.010 64.181 63.100 0.118 0.000 1.047 565 P CB 0.011 31.788 31.700 0.128 0.000 1.015 566 A N 3.260 126.142 122.820 0.104 0.000 3.441 566 A HA -0.109 4.211 4.320 0.001 0.000 0.194 566 A C 1.229 178.836 177.584 0.038 0.000 1.631 566 A CA 0.060 52.144 52.037 0.079 0.000 2.058 566 A CB -1.427 17.604 19.000 0.052 0.000 0.374 566 A HN 0.407 nan 8.150 nan 0.000 0.567 567 E N 0.743 120.946 120.200 0.005 0.000 2.498 567 E HA 0.269 4.619 4.350 0.001 0.000 0.203 567 E C 0.186 176.743 176.600 -0.071 0.000 1.013 567 E CA 0.792 57.179 56.400 -0.022 0.000 0.927 567 E CB 0.671 30.357 29.700 -0.024 0.000 1.012 567 E HN 0.465 nan 8.360 nan 0.000 0.482 568 T N 1.285 115.765 114.554 -0.123 0.000 2.884 568 T HA 0.091 4.442 4.350 0.001 0.000 0.298 568 T C -0.401 174.098 174.700 -0.334 0.000 0.998 568 T CA -0.257 61.654 62.100 -0.317 0.000 1.124 568 T CB 0.666 69.159 68.868 -0.625 0.000 0.931 568 T HN -0.065 nan 8.240 nan 0.000 0.531 569 D N 2.025 122.251 120.400 -0.290 0.000 2.443 569 D HA 0.160 4.801 4.640 0.001 0.000 0.221 569 D C 0.044 176.234 176.300 -0.183 0.000 1.097 569 D CA -0.480 53.431 54.000 -0.150 0.000 0.865 569 D CB 0.345 41.094 40.800 -0.085 0.000 1.034 569 D HN 0.500 nan 8.370 nan 0.000 0.511 570 Y N 1.563 121.861 120.300 -0.004 0.000 2.516 570 Y HA -0.043 4.507 4.550 0.001 0.000 0.291 570 Y C 2.433 178.330 175.900 -0.004 0.000 1.131 570 Y CA 0.653 58.750 58.100 -0.004 0.000 1.281 570 Y CB 0.319 38.777 38.460 -0.004 0.000 1.013 570 Y HN 0.329 nan 8.280 nan 0.000 0.554 571 T N -0.678 113.954 114.554 0.129 0.000 2.937 571 T HA -0.041 4.310 4.350 0.001 0.000 0.260 571 T C 2.190 176.912 174.700 0.036 0.000 1.051 571 T CA 0.971 63.115 62.100 0.073 0.000 1.141 571 T CB -0.260 68.640 68.868 0.053 0.000 0.879 571 T HN 0.403 nan 8.240 nan 0.000 0.459 572 A N 1.166 123.994 122.820 0.013 0.000 1.841 572 A HA -0.034 4.286 4.320 0.001 0.000 0.214 572 A C 2.536 180.115 177.584 -0.008 0.000 1.195 572 A CA 1.679 53.712 52.037 -0.006 0.000 0.611 572 A CB -1.270 17.715 19.000 -0.025 0.000 0.835 572 A HN 0.377 nan 8.150 nan 0.000 0.443 573 V N 0.449 120.351 119.914 -0.020 0.000 2.332 573 V HA -0.145 3.975 4.120 0.001 0.000 0.248 573 V C 2.263 178.370 176.094 0.021 0.000 1.055 573 V CA 2.849 65.143 62.300 -0.011 0.000 1.038 573 V CB -1.228 30.576 31.823 -0.031 0.000 0.651 573 V HN 0.517 nan 8.190 nan 0.000 0.450 574 G N -1.467 107.361 108.800 0.046 0.000 2.422 574 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 574 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 574 G C 1.681 176.595 174.900 0.023 0.000 1.146 574 G CA 1.247 46.374 45.100 0.044 0.000 0.769 574 G HN 0.607 nan 8.290 nan 0.000 0.547 575 C N 0.709 120.019 119.300 0.017 0.000 2.446 575 C HA 0.229 4.689 4.460 0.001 0.000 0.277 575 C C 3.528 178.520 174.990 0.002 0.000 1.275 575 C CA 0.733 59.757 59.018 0.008 0.000 1.727 575 C CB -0.872 26.871 27.740 0.005 0.000 2.010 575 C HN 0.574 nan 8.230 nan 0.000 0.486 576 A N 0.818 123.637 122.820 -0.002 0.000 1.908 576 A HA -0.153 4.168 4.320 0.001 0.000 0.218 576 A C 2.350 179.932 177.584 -0.004 0.000 1.181 576 A CA 2.340 54.373 52.037 -0.007 0.000 0.627 576 A CB -0.948 18.044 19.000 -0.012 0.000 0.818 576 A HN 0.664 nan 8.150 nan 0.000 0.445 577 V N -2.077 117.838 119.914 0.003 0.000 2.358 577 V HA -0.165 3.956 4.120 0.001 0.000 0.246 577 V C 2.113 178.208 176.094 0.003 0.000 1.047 577 V CA 2.946 65.248 62.300 0.004 0.000 1.035 577 V CB -1.627 30.203 31.823 0.011 0.000 0.658 577 V HN 0.447 nan 8.190 nan 0.000 0.452 578 T N 0.446 115.002 114.554 0.005 0.000 2.803 578 T HA -0.158 4.193 4.350 0.001 0.000 0.269 578 T C 1.895 176.595 174.700 -0.001 0.000 1.052 578 T CA 2.249 64.350 62.100 0.003 0.000 1.136 578 T CB -0.631 68.240 68.868 0.005 0.000 0.864 578 T HN 0.674 nan 8.240 nan 0.000 0.467 579 T N 1.823 116.375 114.554 -0.003 0.000 2.821 579 T HA 0.063 4.413 4.350 0.001 0.000 0.267 579 T C 1.939 176.632 174.700 -0.010 0.000 1.046 579 T CA 0.761 62.856 62.100 -0.008 0.000 1.139 579 T CB -0.332 68.529 68.868 -0.010 0.000 0.871 579 T HN 0.338 nan 8.240 nan 0.000 0.454 580 I N 0.664 121.228 120.570 -0.010 0.000 2.179 580 I HA -0.177 3.994 4.170 0.001 0.000 0.242 580 I C 2.763 178.875 176.117 -0.008 0.000 1.088 580 I CA 0.987 62.280 61.300 -0.011 0.000 1.357 580 I CB -0.434 37.559 38.000 -0.010 0.000 1.051 580 I HN 0.226 nan 8.210 nan 0.000 0.409 581 S N 0.664 116.361 115.700 -0.005 0.000 2.359 581 S HA -0.252 4.218 4.470 0.001 0.000 0.222 581 S C 2.292 176.891 174.600 -0.002 0.000 1.038 581 S CA 2.434 60.632 58.200 -0.003 0.000 1.051 581 S CB -0.470 62.730 63.200 -0.000 0.000 0.944 581 S HN 0.597 nan 8.310 nan 0.000 0.433 582 S N 1.397 117.096 115.700 -0.002 0.000 2.423 582 S HA 0.004 4.475 4.470 0.001 0.000 0.231 582 S C 1.756 176.355 174.600 -0.002 0.000 1.014 582 S CA 0.960 59.159 58.200 -0.001 0.000 0.965 582 S CB -0.743 62.457 63.200 0.001 0.000 0.785 582 S HN 0.593 nan 8.310 nan 0.000 0.495 583 N N 1.500 120.197 118.700 -0.006 0.000 2.244 583 N HA 0.023 4.763 4.740 0.001 0.000 0.183 583 N C 1.726 177.232 175.510 -0.005 0.000 1.016 583 N CA 0.960 54.005 53.050 -0.008 0.000 0.866 583 N CB -0.379 38.099 38.487 -0.016 0.000 0.980 583 N HN 0.352 nan 8.380 nan 0.000 0.430 584 L N 1.302 122.522 121.223 -0.005 0.000 2.109 584 L HA -0.086 4.254 4.340 0.001 0.000 0.207 584 L C 1.775 178.646 176.870 0.000 0.000 1.086 584 L CA 1.316 56.154 54.840 -0.003 0.000 0.760 584 L CB -0.849 41.208 42.059 -0.005 0.000 0.910 584 L HN 0.102 nan 8.230 nan 0.000 0.437 585 T N -0.111 114.444 114.554 0.001 0.000 2.788 585 T HA -0.193 4.157 4.350 0.001 0.000 0.268 585 T C 1.631 176.336 174.700 0.008 0.000 1.044 585 T CA 1.523 63.625 62.100 0.004 0.000 1.139 585 T CB -0.017 68.854 68.868 0.004 0.000 0.867 585 T HN 0.429 nan 8.240 nan 0.000 0.454 586 E N 0.560 120.764 120.200 0.007 0.000 2.158 586 E HA 0.058 4.408 4.350 0.001 0.000 0.191 586 E C 2.125 178.734 176.600 0.015 0.000 0.982 586 E CA 0.507 56.914 56.400 0.012 0.000 0.823 586 E CB -0.139 29.567 29.700 0.011 0.000 0.766 586 E HN 0.380 nan 8.360 nan 0.000 0.468 587 M N 0.526 120.133 119.600 0.012 0.000 2.319 587 M HA -0.103 4.378 4.480 0.001 0.000 0.265 587 M C 1.683 177.995 176.300 0.018 0.000 1.068 587 M CA 1.267 56.577 55.300 0.016 0.000 1.118 587 M CB 0.095 32.701 32.600 0.010 0.000 1.395 587 M HN -0.011 nan 8.290 nan 0.000 0.435 588 S N 0.675 116.383 115.700 0.014 0.000 2.371 588 S HA -0.078 4.392 4.470 0.001 0.000 0.224 588 S C 1.755 176.367 174.600 0.019 0.000 1.029 588 S CA 1.126 59.333 58.200 0.013 0.000 0.978 588 S CB -0.218 62.986 63.200 0.006 0.000 0.833 588 S HN 0.493 nan 8.310 nan 0.000 0.466 589 R N 0.969 121.482 120.500 0.021 0.000 2.080 589 R HA -0.063 4.278 4.340 0.001 0.000 0.236 589 R C 2.585 178.904 176.300 0.031 0.000 1.137 589 R CA 1.511 57.627 56.100 0.027 0.000 0.943 589 R CB -1.022 29.293 30.300 0.026 0.000 0.846 589 R HN 0.471 nan 8.270 nan 0.000 0.431 590 G N -0.538 108.279 108.800 0.029 0.000 2.442 590 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 590 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 590 G C 1.386 176.307 174.900 0.035 0.000 1.141 590 G CA 1.002 46.119 45.100 0.029 0.000 0.763 590 G HN 0.206 nan 8.290 nan 0.000 0.554 591 V N 0.469 120.406 119.914 0.038 0.000 2.453 591 V HA -0.082 4.038 4.120 0.001 0.000 0.247 591 V C 2.738 178.874 176.094 0.070 0.000 1.048 591 V CA 1.864 64.193 62.300 0.048 0.000 1.049 591 V CB -0.273 31.573 31.823 0.038 0.000 0.672 591 V HN 0.350 nan 8.190 nan 0.000 0.457 592 K N -0.118 120.319 120.400 0.062 0.000 2.074 592 K HA -0.188 4.132 4.320 0.001 0.000 0.209 592 K C 2.127 178.809 176.600 0.135 0.000 1.048 592 K CA 1.462 57.802 56.287 0.089 0.000 0.926 592 K CB -0.338 32.200 32.500 0.064 0.000 0.713 592 K HN 0.289 nan 8.250 nan 0.000 0.444 593 L N 1.306 122.583 121.223 0.091 0.000 2.023 593 L HA -0.099 4.241 4.340 0.001 0.000 0.205 593 L C 2.166 179.074 176.870 0.064 0.000 1.073 593 L CA 1.414 56.302 54.840 0.079 0.000 0.745 593 L CB -0.861 41.220 42.059 0.035 0.000 0.900 593 L HN 0.140 nan 8.230 nan 0.000 0.435 594 L N 1.322 122.572 121.223 0.044 0.000 1.970 594 L HA -0.109 4.231 4.340 0.001 0.000 0.212 594 L C 2.723 179.631 176.870 0.063 0.000 1.071 594 L CA 2.521 57.378 54.840 0.029 0.000 0.751 594 L CB -1.294 40.779 42.059 0.024 0.000 0.889 594 L HN 0.314 nan 8.230 nan 0.000 0.432 595 A N -0.550 122.342 122.820 0.121 0.000 1.997 595 A HA -0.229 4.091 4.320 0.001 0.000 0.221 595 A C 2.403 180.076 177.584 0.148 0.000 1.172 595 A CA 2.204 54.358 52.037 0.194 0.000 0.645 595 A CB -1.227 17.952 19.000 0.297 0.000 0.813 595 A HN 0.663 nan 8.150 nan 0.000 0.454 596 A N -0.924 121.980 122.820 0.140 0.000 1.968 596 A HA 0.105 4.425 4.320 0.001 0.000 0.217 596 A C 1.912 179.428 177.584 -0.114 0.000 1.169 596 A CA 1.354 53.337 52.037 -0.091 0.000 0.638 596 A CB -0.324 18.726 19.000 0.083 0.000 0.812 596 A HN 0.380 nan 8.150 nan 0.000 0.446 597 L N -0.685 120.525 121.223 -0.022 0.000 2.093 597 L HA -0.091 4.250 4.340 0.001 0.000 0.208 597 L C 2.237 179.082 176.870 -0.041 0.000 1.085 597 L CA 1.349 56.180 54.840 -0.015 0.000 0.755 597 L CB -1.546 40.510 42.059 -0.005 0.000 0.904 597 L HN 0.298 nan 8.230 nan 0.000 0.435 598 L N -0.625 120.573 121.223 -0.042 0.000 2.217 598 L HA -0.117 4.223 4.340 0.001 0.000 0.211 598 L C 2.435 179.251 176.870 -0.089 0.000 1.107 598 L CA 1.016 55.832 54.840 -0.041 0.000 0.783 598 L CB -0.798 41.258 42.059 -0.006 0.000 0.919 598 L HN 0.183 nan 8.230 nan 0.000 0.442 599 E N -0.225 119.859 120.200 -0.194 0.000 2.216 599 E HA -0.117 4.234 4.350 0.001 0.000 0.192 599 E C 1.269 177.729 176.600 -0.234 0.000 0.988 599 E CA 1.043 57.250 56.400 -0.323 0.000 0.834 599 E CB 0.156 29.330 29.700 -0.877 0.000 0.772 599 E HN 0.541 nan 8.360 nan 0.000 0.479 600 D N -0.760 119.538 120.400 -0.170 0.000 2.634 600 D HA -0.008 4.633 4.640 0.001 0.000 0.262 600 D C 1.634 177.900 176.300 -0.058 0.000 1.354 600 D CA 0.398 54.338 54.000 -0.101 0.000 1.028 600 D CB 0.004 40.766 40.800 -0.064 0.000 1.061 600 D HN -0.068 nan 8.370 nan 0.000 0.387 601 E N 0.928 121.108 120.200 -0.033 0.000 2.045 601 E HA -0.172 4.179 4.350 0.001 0.000 0.212 601 E C 1.654 178.242 176.600 -0.021 0.000 1.039 601 E CA 1.468 57.859 56.400 -0.014 0.000 0.860 601 E CB -1.041 28.659 29.700 0.000 0.000 0.776 601 E HN 0.297 nan 8.360 nan 0.000 0.467 602 G N -0.697 108.088 108.800 -0.025 0.000 2.751 602 G HA2 0.165 4.125 3.960 0.001 0.000 0.142 602 G HA3 0.165 4.125 3.960 0.001 0.000 0.142 602 G C 1.034 175.917 174.900 -0.028 0.000 1.783 602 G CA 0.724 45.812 45.100 -0.021 0.000 1.018 602 G HN 0.430 nan 8.290 nan 0.000 0.474 603 G N -0.497 108.287 108.800 -0.027 0.000 2.478 603 G HA2 0.241 4.201 3.960 0.001 0.000 0.211 603 G HA3 0.241 4.201 3.960 0.001 0.000 0.211 603 G C 0.004 174.880 174.900 -0.039 0.000 1.726 603 G CA -0.219 44.865 45.100 -0.028 0.000 0.725 603 G HN 0.474 nan 8.290 nan 0.000 0.654 604 N N 0.251 118.943 118.700 -0.013 0.000 2.408 604 N HA 0.541 5.282 4.740 0.001 0.000 0.280 604 N C 0.209 175.737 175.510 0.028 0.000 1.002 604 N CA 0.208 53.264 53.050 0.011 0.000 0.907 604 N CB 1.870 40.380 38.487 0.038 0.000 1.161 604 N HN 0.339 nan 8.380 nan 0.000 0.488 605 G N 0.984 109.817 108.800 0.055 0.000 4.299 605 G HA2 0.011 3.971 3.960 0.001 0.000 0.290 605 G HA3 0.011 3.971 3.960 0.001 0.000 0.290 605 G C 1.121 176.189 174.900 0.280 0.000 1.019 605 G CA -0.206 44.959 45.100 0.107 0.000 0.790 605 G HN 0.387 nan 8.290 nan 0.000 0.452 606 R N 0.950 121.645 120.500 0.326 0.000 2.148 606 R HA 0.059 4.400 4.340 0.001 0.000 0.223 606 R C -0.548 175.823 176.300 0.118 0.000 1.088 606 R CA 0.796 57.067 56.100 0.285 0.000 0.985 606 R CB -0.605 29.835 30.300 0.234 0.000 0.880 606 R HN 0.217 nan 8.270 nan 0.000 0.451 607 P HA -0.127 nan 4.420 nan 0.000 0.229 607 P C 0.516 177.848 177.300 0.054 0.000 1.150 607 P CA 0.814 63.949 63.100 0.058 0.000 0.765 607 P CB 0.119 31.849 31.700 0.051 0.000 0.783 608 L N -1.440 119.830 121.223 0.078 0.000 2.127 608 L HA -0.027 4.314 4.340 0.001 0.000 0.203 608 L C 1.969 178.864 176.870 0.042 0.000 1.080 608 L CA 1.438 56.318 54.840 0.067 0.000 0.768 608 L CB -1.021 41.095 42.059 0.096 0.000 0.924 608 L HN -0.100 nan 8.230 nan 0.000 0.444 609 L N -0.512 120.728 121.223 0.027 0.000 2.141 609 L HA -0.193 4.147 4.340 0.001 0.000 0.209 609 L C 2.417 179.271 176.870 -0.027 0.000 1.094 609 L CA 1.454 56.275 54.840 -0.032 0.000 0.763 609 L CB -1.371 40.605 42.059 -0.139 0.000 0.908 609 L HN 0.513 nan 8.230 nan 0.000 0.437 610 Q N -0.147 119.647 119.800 -0.011 0.000 2.020 610 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 610 Q C 2.272 178.272 176.000 0.000 0.000 0.982 610 Q CA 2.033 57.831 55.803 -0.007 0.000 0.838 610 Q CB 0.095 28.836 28.738 0.005 0.000 0.899 610 Q HN 0.428 nan 8.270 nan 0.000 0.423 611 A N 1.004 123.830 122.820 0.010 0.000 1.883 611 A HA -0.199 4.121 4.320 0.001 0.000 0.217 611 A C 2.332 179.920 177.584 0.007 0.000 1.186 611 A CA 2.048 54.092 52.037 0.012 0.000 0.624 611 A CB -1.196 17.816 19.000 0.020 0.000 0.822 611 A HN 0.594 nan 8.150 nan 0.000 0.444 612 A N -0.369 122.454 122.820 0.006 0.000 1.940 612 A HA -0.214 4.107 4.320 0.001 0.000 0.219 612 A C 2.117 179.698 177.584 -0.005 0.000 1.176 612 A CA 1.944 53.983 52.037 0.002 0.000 0.631 612 A CB -0.447 18.555 19.000 0.003 0.000 0.814 612 A HN 0.584 nan 8.150 nan 0.000 0.446 613 K N -0.920 119.473 120.400 -0.011 0.000 2.103 613 K HA -0.050 4.270 4.320 0.001 0.000 0.204 613 K C 2.192 178.786 176.600 -0.009 0.000 1.052 613 K CA 0.800 57.079 56.287 -0.014 0.000 0.945 613 K CB -0.444 32.044 32.500 -0.020 0.000 0.722 613 K HN 0.464 nan 8.250 nan 0.000 0.443 614 G N 2.316 111.112 108.800 -0.006 0.000 2.553 614 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 614 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 614 G C 1.436 176.333 174.900 -0.004 0.000 1.195 614 G CA 0.895 45.993 45.100 -0.004 0.000 0.779 614 G HN 0.169 nan 8.290 nan 0.000 0.577 615 L N 1.482 122.703 121.223 -0.003 0.000 1.994 615 L HA 0.131 4.472 4.340 0.001 0.000 0.208 615 L C 3.154 180.020 176.870 -0.006 0.000 1.071 615 L CA 2.286 57.123 54.840 -0.005 0.000 0.745 615 L CB -1.105 40.952 42.059 -0.004 0.000 0.892 615 L HN 0.289 nan 8.230 nan 0.000 0.431 616 A N -0.369 122.447 122.820 -0.006 0.000 1.849 616 A HA -0.183 4.138 4.320 0.001 0.000 0.217 616 A C 2.386 179.966 177.584 -0.007 0.000 1.202 616 A CA 2.163 54.196 52.037 -0.007 0.000 0.629 616 A CB -1.781 17.214 19.000 -0.008 0.000 0.834 616 A HN 0.550 nan 8.150 nan 0.000 0.447 617 G N -0.741 108.055 108.800 -0.007 0.000 2.476 617 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 617 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 617 G C 1.770 176.667 174.900 -0.006 0.000 1.164 617 G CA 1.881 46.977 45.100 -0.007 0.000 0.768 617 G HN 0.967 nan 8.290 nan 0.000 0.560 618 A N 0.341 123.158 122.820 -0.006 0.000 1.933 618 A HA 0.030 4.350 4.320 0.001 0.000 0.218 618 A C 2.726 180.306 177.584 -0.007 0.000 1.175 618 A CA 2.732 54.765 52.037 -0.007 0.000 0.628 618 A CB -0.768 18.227 19.000 -0.007 0.000 0.814 618 A HN 1.010 nan 8.150 nan 0.000 0.444 619 V N -3.117 116.792 119.914 -0.007 0.000 2.488 619 V HA -0.106 4.015 4.120 0.001 0.000 0.246 619 V C 2.109 178.200 176.094 -0.005 0.000 1.046 619 V CA 2.298 64.594 62.300 -0.007 0.000 1.053 619 V CB -1.074 30.744 31.823 -0.008 0.000 0.679 619 V HN 0.334 nan 8.190 nan 0.000 0.458 620 S N 0.459 116.156 115.700 -0.005 0.000 2.380 620 S HA -0.237 4.234 4.470 0.001 0.000 0.229 620 S C 1.971 176.570 174.600 -0.003 0.000 1.043 620 S CA 2.090 60.288 58.200 -0.003 0.000 1.038 620 S CB -0.507 62.691 63.200 -0.004 0.000 0.872 620 S HN 0.717 nan 8.310 nan 0.000 0.456 621 E N 0.600 120.798 120.200 -0.004 0.000 2.268 621 E HA -0.031 4.319 4.350 0.001 0.000 0.195 621 E C 1.969 178.567 176.600 -0.003 0.000 0.995 621 E CA 0.358 56.756 56.400 -0.003 0.000 0.836 621 E CB -0.340 29.358 29.700 -0.004 0.000 0.763 621 E HN 0.462 nan 8.360 nan 0.000 0.491 622 L N -0.082 121.138 121.223 -0.004 0.000 2.131 622 L HA -0.086 4.255 4.340 0.001 0.000 0.206 622 L C 1.910 178.780 176.870 -0.000 0.000 1.087 622 L CA 0.912 55.749 54.840 -0.003 0.000 0.767 622 L CB -0.169 41.887 42.059 -0.006 0.000 0.917 622 L HN 0.024 nan 8.230 nan 0.000 0.441 623 L N -0.013 121.210 121.223 0.001 0.000 2.056 623 L HA -0.127 4.214 4.340 0.001 0.000 0.207 623 L C 2.768 179.641 176.870 0.006 0.000 1.078 623 L CA 1.701 56.544 54.840 0.004 0.000 0.749 623 L CB -1.159 40.902 42.059 0.003 0.000 0.901 623 L HN 0.335 nan 8.230 nan 0.000 0.433 624 R N -0.809 119.693 120.500 0.004 0.000 2.091 624 R HA -0.142 4.199 4.340 0.001 0.000 0.238 624 R C 2.197 178.501 176.300 0.007 0.000 1.136 624 R CA 1.654 57.757 56.100 0.004 0.000 0.959 624 R CB -0.046 30.255 30.300 0.002 0.000 0.856 624 R HN 0.299 nan 8.270 nan 0.000 0.437 625 S N -0.099 115.604 115.700 0.005 0.000 2.481 625 S HA -0.029 4.441 4.470 0.001 0.000 0.231 625 S C 1.686 176.293 174.600 0.012 0.000 0.996 625 S CA 0.774 58.978 58.200 0.007 0.000 0.942 625 S CB 0.240 63.441 63.200 0.003 0.000 0.768 625 S HN 0.518 nan 8.310 nan 0.000 0.520 626 A N 0.938 123.767 122.820 0.015 0.000 2.067 626 A HA 0.057 4.377 4.320 0.001 0.000 0.217 626 A C 1.024 178.631 177.584 0.039 0.000 1.156 626 A CA 0.322 52.374 52.037 0.025 0.000 0.683 626 A CB -0.138 18.875 19.000 0.022 0.000 0.808 626 A HN 0.327 nan 8.150 nan 0.000 0.455 627 Q N 0.605 120.422 119.800 0.029 0.000 2.275 627 Q HA -0.005 4.336 4.340 0.001 0.000 0.293 627 Q C -1.547 174.476 176.000 0.039 0.000 1.129 627 Q CA -0.779 55.041 55.803 0.029 0.000 0.971 627 Q CB 0.359 29.106 28.738 0.016 0.000 1.098 627 Q HN 0.417 nan 8.270 nan 0.000 0.386 628 P HA -0.113 nan 4.420 nan 0.000 0.228 628 P C 0.262 177.582 177.300 0.034 0.000 1.151 628 P CA 0.919 64.062 63.100 0.072 0.000 0.770 628 P CB 0.365 32.114 31.700 0.082 0.000 0.786 629 A N -0.483 122.345 122.820 0.013 0.000 2.797 629 A HA 0.343 4.664 4.320 0.001 0.000 0.287 629 A C 0.718 178.307 177.584 0.008 0.000 1.369 629 A CA -0.140 51.901 52.037 0.005 0.000 0.968 629 A CB -0.575 18.421 19.000 -0.006 0.000 1.069 629 A HN 0.201 nan 8.150 nan 0.000 0.571 630 S N -0.041 115.668 115.700 0.014 0.000 2.532 630 S HA 0.735 5.205 4.470 0.001 0.000 0.301 630 S C -0.073 174.534 174.600 0.011 0.000 1.083 630 S CA 0.046 58.252 58.200 0.011 0.000 1.025 630 S CB 1.385 64.591 63.200 0.011 0.000 1.056 630 S HN 0.992 nan 8.310 nan 0.000 0.494 631 A N 2.835 125.659 122.820 0.007 0.000 2.327 631 A HA 0.654 4.974 4.320 0.001 0.000 0.283 631 A C 0.412 177.999 177.584 0.005 0.000 1.127 631 A CA -0.323 51.718 52.037 0.006 0.000 0.810 631 A CB 0.502 19.505 19.000 0.004 0.000 1.066 631 A HN 1.033 nan 8.150 nan 0.000 0.492 632 E N 0.670 120.872 120.200 0.005 0.000 3.635 632 E HA 0.164 4.514 4.350 0.001 0.000 0.183 632 E C -1.513 175.088 176.600 0.001 0.000 1.263 632 E CA -0.139 56.263 56.400 0.003 0.000 1.427 632 E CB -0.076 29.626 29.700 0.004 0.000 1.724 632 E HN 0.716 nan 8.360 nan 0.000 0.520 633 P HA 0.199 nan 4.420 nan 0.000 0.346 633 P C 0.244 177.545 177.300 0.001 0.000 1.306 633 P CA -0.359 62.742 63.100 0.002 0.000 0.778 633 P CB 0.432 32.133 31.700 0.001 0.000 1.710 634 R N 0.115 120.615 120.500 -0.000 0.000 2.159 634 R HA -0.276 4.064 4.340 0.001 0.000 0.249 634 R C 2.237 178.535 176.300 -0.005 0.000 1.136 634 R CA 2.409 58.507 56.100 -0.002 0.000 0.951 634 R CB -1.586 28.711 30.300 -0.005 0.000 0.876 634 R HN 0.412 nan 8.270 nan 0.000 0.440 635 Q N 0.127 119.924 119.800 -0.005 0.000 2.325 635 Q HA -0.167 4.173 4.340 0.001 0.000 0.211 635 Q C 1.587 177.584 176.000 -0.006 0.000 0.988 635 Q CA 1.982 57.781 55.803 -0.007 0.000 0.887 635 Q CB -0.504 28.230 28.738 -0.006 0.000 0.915 635 Q HN 0.449 nan 8.270 nan 0.000 0.440 636 N N -0.447 118.250 118.700 -0.004 0.000 2.216 636 N HA -0.118 4.622 4.740 0.001 0.000 0.183 636 N C 1.648 177.155 175.510 -0.004 0.000 1.017 636 N CA 1.098 54.145 53.050 -0.003 0.000 0.861 636 N CB -0.128 38.359 38.487 -0.001 0.000 0.986 636 N HN 0.461 nan 8.380 nan 0.000 0.428 637 L N 0.792 122.013 121.223 -0.004 0.000 2.093 637 L HA -0.044 4.296 4.340 0.001 0.000 0.208 637 L C 2.178 179.043 176.870 -0.008 0.000 1.085 637 L CA 0.710 55.548 54.840 -0.005 0.000 0.755 637 L CB -0.206 41.851 42.059 -0.004 0.000 0.904 637 L HN 0.113 nan 8.230 nan 0.000 0.435 638 L N -0.181 121.036 121.223 -0.010 0.000 1.989 638 L HA -0.293 4.047 4.340 0.001 0.000 0.211 638 L C 2.748 179.610 176.870 -0.013 0.000 1.071 638 L CA 2.104 56.936 54.840 -0.013 0.000 0.749 638 L CB -0.766 41.285 42.059 -0.013 0.000 0.890 638 L HN 0.507 nan 8.230 nan 0.000 0.431 639 Q N 0.149 119.943 119.800 -0.011 0.000 2.030 639 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 639 Q C 2.246 178.240 176.000 -0.010 0.000 0.986 639 Q CA 2.085 57.882 55.803 -0.011 0.000 0.843 639 Q CB -0.153 28.580 28.738 -0.008 0.000 0.904 639 Q HN 0.478 nan 8.270 nan 0.000 0.420 640 A N 0.871 123.685 122.820 -0.009 0.000 1.940 640 A HA -0.168 4.152 4.320 0.001 0.000 0.219 640 A C 2.305 179.883 177.584 -0.011 0.000 1.176 640 A CA 1.964 53.996 52.037 -0.008 0.000 0.631 640 A CB -1.059 17.937 19.000 -0.006 0.000 0.814 640 A HN 0.623 nan 8.150 nan 0.000 0.446 641 A N -0.611 122.201 122.820 -0.013 0.000 1.873 641 A HA 0.162 4.482 4.320 0.001 0.000 0.215 641 A C 2.441 180.014 177.584 -0.018 0.000 1.186 641 A CA 1.833 53.861 52.037 -0.016 0.000 0.616 641 A CB -1.410 17.579 19.000 -0.017 0.000 0.823 641 A HN 0.776 nan 8.150 nan 0.000 0.442 642 G N -0.003 108.786 108.800 -0.018 0.000 2.432 642 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 642 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 642 G C 1.236 176.125 174.900 -0.017 0.000 1.135 642 G CA 1.145 46.233 45.100 -0.020 0.000 0.767 642 G HN 0.550 nan 8.290 nan 0.000 0.550 643 N N 0.190 118.882 118.700 -0.014 0.000 2.364 643 N HA -0.069 4.671 4.740 0.001 0.000 0.183 643 N C 2.081 177.584 175.510 -0.011 0.000 1.022 643 N CA 0.682 53.725 53.050 -0.011 0.000 0.883 643 N CB -0.141 38.341 38.487 -0.009 0.000 0.965 643 N HN 0.246 nan 8.380 nan 0.000 0.438 644 V N -0.103 119.803 119.914 -0.014 0.000 2.488 644 V HA -0.008 4.113 4.120 0.001 0.000 0.246 644 V C 2.321 178.405 176.094 -0.017 0.000 1.046 644 V CA 1.755 64.047 62.300 -0.015 0.000 1.053 644 V CB -1.005 30.808 31.823 -0.016 0.000 0.679 644 V HN 0.326 nan 8.190 nan 0.000 0.458 645 G N -0.970 107.818 108.800 -0.020 0.000 2.418 645 G HA2 -0.330 3.631 3.960 0.001 0.000 0.217 645 G HA3 -0.330 3.631 3.960 0.001 0.000 0.217 645 G C 1.506 176.396 174.900 -0.017 0.000 1.158 645 G CA 1.062 46.148 45.100 -0.023 0.000 0.771 645 G HN 0.509 nan 8.290 nan 0.000 0.545 646 Q N 0.157 119.949 119.800 -0.014 0.000 1.993 646 Q HA -0.050 4.290 4.340 0.001 0.000 0.202 646 Q C 2.847 178.845 176.000 -0.003 0.000 0.984 646 Q CA 1.714 57.512 55.803 -0.008 0.000 0.837 646 Q CB -0.376 28.358 28.738 -0.007 0.000 0.902 646 Q HN 0.382 nan 8.270 nan 0.000 0.423 647 A N 0.027 122.844 122.820 -0.004 0.000 1.978 647 A HA -0.174 4.146 4.320 0.001 0.000 0.220 647 A C 2.199 179.783 177.584 -0.000 0.000 1.170 647 A CA 1.821 53.858 52.037 -0.001 0.000 0.636 647 A CB -0.520 18.479 19.000 -0.003 0.000 0.810 647 A HN 0.456 nan 8.150 nan 0.000 0.448 648 S N -0.388 115.309 115.700 -0.006 0.000 2.383 648 S HA -0.016 4.454 4.470 0.001 0.000 0.227 648 S C 2.078 176.680 174.600 0.004 0.000 1.026 648 S CA 0.938 59.134 58.200 -0.007 0.000 0.981 648 S CB -0.627 62.560 63.200 -0.021 0.000 0.818 648 S HN 0.761 nan 8.310 nan 0.000 0.472 649 G N 1.985 110.788 108.800 0.005 0.000 2.480 649 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 649 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 649 G C 1.187 176.102 174.900 0.024 0.000 1.200 649 G CA 0.762 45.872 45.100 0.016 0.000 0.782 649 G HN 0.570 nan 8.290 nan 0.000 0.554 650 E N -0.012 120.200 120.200 0.019 0.000 2.204 650 E HA -0.101 4.250 4.350 0.001 0.000 0.195 650 E C 2.337 178.951 176.600 0.025 0.000 0.990 650 E CA 0.658 57.070 56.400 0.021 0.000 0.821 650 E CB -0.122 29.588 29.700 0.016 0.000 0.750 650 E HN 0.400 nan 8.360 nan 0.000 0.477 651 L N 0.806 122.043 121.223 0.024 0.000 2.007 651 L HA -0.094 4.247 4.340 0.001 0.000 0.205 651 L C 2.043 178.938 176.870 0.042 0.000 1.073 651 L CA 1.493 56.351 54.840 0.029 0.000 0.744 651 L CB -0.335 41.738 42.059 0.023 0.000 0.898 651 L HN 0.065 nan 8.230 nan 0.000 0.435 652 L N -0.583 120.671 121.223 0.051 0.000 2.265 652 L HA -0.207 4.133 4.340 0.001 0.000 0.215 652 L C 2.591 179.501 176.870 0.066 0.000 1.117 652 L CA 1.191 56.079 54.840 0.080 0.000 0.782 652 L CB -0.543 41.583 42.059 0.113 0.000 0.914 652 L HN 0.530 nan 8.230 nan 0.000 0.441 653 Q N -0.736 119.094 119.800 0.050 0.000 2.123 653 Q HA -0.175 4.166 4.340 0.001 0.000 0.199 653 Q C 2.289 178.310 176.000 0.035 0.000 0.966 653 Q CA 0.981 56.808 55.803 0.041 0.000 0.845 653 Q CB 0.242 29.002 28.738 0.036 0.000 0.907 653 Q HN 0.454 nan 8.270 nan 0.000 0.439 654 Q N 0.639 120.460 119.800 0.036 0.000 1.921 654 Q HA -0.176 4.165 4.340 0.001 0.000 0.208 654 Q C 2.117 178.137 176.000 0.034 0.000 0.994 654 Q CA 1.663 57.486 55.803 0.034 0.000 0.857 654 Q CB -0.660 28.100 28.738 0.037 0.000 0.925 654 Q HN 0.617 nan 8.270 nan 0.000 0.421 655 I N -1.347 119.247 120.570 0.039 0.000 3.294 655 I HA 0.070 4.240 4.170 0.001 0.000 0.287 655 I C 0.884 177.017 176.117 0.026 0.000 1.328 655 I CA 0.794 62.114 61.300 0.034 0.000 1.375 655 I CB -1.345 36.681 38.000 0.044 0.000 1.045 655 I HN 0.289 nan 8.210 nan 0.000 0.522 656 G N 2.441 111.257 108.800 0.027 0.000 2.416 656 G HA2 -0.349 3.611 3.960 0.001 0.000 0.301 656 G HA3 -0.349 3.611 3.960 0.001 0.000 0.301 656 G C 0.523 175.429 174.900 0.010 0.000 0.985 656 G CA 0.978 46.090 45.100 0.020 0.000 0.934 656 G HN 0.640 nan 8.290 nan 0.000 0.513 657 E N 0.076 120.291 120.200 0.025 0.000 2.465 657 E HA 0.211 4.562 4.350 0.001 0.000 0.191 657 E C 1.620 178.217 176.600 -0.005 0.000 1.053 657 E CA 0.319 56.707 56.400 -0.020 0.000 0.869 657 E CB -0.141 29.578 29.700 0.031 0.000 0.977 657 E HN 0.263 nan 8.360 nan 0.000 0.483 658 S N 2.193 117.931 115.700 0.064 0.000 3.844 658 S HA -0.037 4.433 4.470 0.001 0.000 0.193 658 S C 0.227 174.885 174.600 0.098 0.000 1.255 658 S CA 0.002 58.264 58.200 0.102 0.000 1.028 658 S CB -0.417 62.827 63.200 0.074 0.000 1.436 658 S HN 0.254 nan 8.310 nan 0.000 0.442 659 D N 1.700 122.168 120.400 0.113 0.000 2.426 659 D HA -0.107 4.533 4.640 0.001 0.000 0.218 659 D C 0.299 176.670 176.300 0.119 0.000 0.978 659 D CA 1.176 55.236 54.000 0.101 0.000 0.983 659 D CB -0.231 40.650 40.800 0.134 0.000 0.862 659 D HN 0.367 nan 8.370 nan 0.000 0.498 660 T N 1.205 115.840 114.554 0.135 0.000 3.149 660 T HA 0.095 4.446 4.350 0.001 0.000 0.373 660 T C -0.313 174.515 174.700 0.212 0.000 1.364 660 T CA -0.843 61.372 62.100 0.193 0.000 1.110 660 T CB 0.772 69.783 68.868 0.237 0.000 1.127 660 T HN -0.080 nan 8.240 nan 0.000 0.576 661 D N 4.773 125.268 120.400 0.159 0.000 8.243 661 D HA -0.125 4.515 4.640 0.001 0.000 0.131 661 D C -1.693 174.737 176.300 0.218 0.000 1.185 661 D CA -0.195 53.895 54.000 0.151 0.000 0.889 661 D CB 0.484 41.345 40.800 0.103 0.000 1.714 661 D HN 0.207 nan 8.370 nan 0.000 0.978 662 P HA -0.140 nan 4.420 nan 0.000 0.271 662 P C 0.793 178.237 177.300 0.240 0.000 1.228 662 P CA 0.296 63.492 63.100 0.161 0.000 0.797 662 P CB 0.293 32.064 31.700 0.118 0.000 0.914 663 H N -1.230 117.879 119.070 0.065 0.000 4.897 663 H HA -0.269 4.288 4.556 0.000 0.000 0.105 663 H C 1.231 176.620 175.328 0.102 0.000 0.627 663 H CA 1.594 57.678 56.048 0.060 0.000 1.200 663 H CB -1.178 28.618 29.762 0.056 0.000 0.673 663 H HN 0.438 nan 8.280 nan 0.000 0.577 664 F N 2.510 122.491 119.950 0.051 0.000 2.333 664 F HA -0.085 4.443 4.527 0.001 0.000 0.300 664 F C 2.315 178.100 175.800 -0.025 0.000 1.083 664 F CA 1.961 59.964 58.000 0.004 0.000 1.395 664 F CB -0.336 38.676 39.000 0.019 0.000 1.056 664 F HN 0.257 nan 8.300 nan 0.000 0.529 665 Q N -0.358 119.303 119.800 -0.232 0.000 2.083 665 Q HA -0.195 4.145 4.340 0.001 0.000 0.198 665 Q C 1.938 177.780 176.000 -0.264 0.000 0.969 665 Q CA 1.487 57.100 55.803 -0.316 0.000 0.838 665 Q CB -0.465 28.197 28.738 -0.126 0.000 0.900 665 Q HN 0.426 nan 8.270 nan 0.000 0.436 666 D N 0.255 120.514 120.400 -0.235 0.000 2.269 666 D HA -0.105 4.536 4.640 0.001 0.000 0.208 666 D C 1.739 177.877 176.300 -0.270 0.000 0.963 666 D CA 0.350 54.169 54.000 -0.301 0.000 0.864 666 D CB 0.339 40.776 40.800 -0.606 0.000 0.936 666 D HN 0.046 nan 8.370 nan 0.000 0.505 667 V N 0.316 120.094 119.914 -0.227 0.000 2.548 667 V HA -0.165 3.956 4.120 0.001 0.000 0.249 667 V C 2.339 178.345 176.094 -0.148 0.000 1.055 667 V CA 0.773 62.997 62.300 -0.126 0.000 1.065 667 V CB -0.111 31.725 31.823 0.022 0.000 0.681 667 V HN 0.130 nan 8.190 nan 0.000 0.462 668 L N -0.468 120.601 121.223 -0.257 0.000 2.056 668 L HA -0.063 4.277 4.340 0.001 0.000 0.207 668 L C 2.416 179.193 176.870 -0.155 0.000 1.078 668 L CA 2.077 56.773 54.840 -0.240 0.000 0.749 668 L CB -0.893 40.954 42.059 -0.352 0.000 0.901 668 L HN 0.263 nan 8.230 nan 0.000 0.433 669 M N -1.695 117.811 119.600 -0.156 0.000 2.132 669 M HA -0.200 4.280 4.480 0.001 0.000 0.263 669 M C 2.225 178.472 176.300 -0.088 0.000 1.065 669 M CA 1.399 56.633 55.300 -0.111 0.000 1.122 669 M CB -1.014 31.523 32.600 -0.106 0.000 1.365 669 M HN 0.237 nan 8.290 nan 0.000 0.411 670 Q N 0.389 120.133 119.800 -0.095 0.000 2.187 670 Q HA -0.012 4.328 4.340 0.001 0.000 0.199 670 Q C 1.846 177.816 176.000 -0.050 0.000 0.957 670 Q CA 0.885 56.649 55.803 -0.066 0.000 0.857 670 Q CB -0.060 28.638 28.738 -0.067 0.000 0.929 670 Q HN 0.269 nan 8.270 nan 0.000 0.453 671 L N -0.480 120.709 121.223 -0.056 0.000 2.156 671 L HA 0.086 4.426 4.340 0.001 0.000 0.208 671 L C 1.813 178.660 176.870 -0.038 0.000 1.095 671 L CA 1.662 56.479 54.840 -0.039 0.000 0.770 671 L CB -0.776 41.261 42.059 -0.038 0.000 0.914 671 L HN 0.244 nan 8.230 nan 0.000 0.439 672 A N -1.582 121.208 122.820 -0.049 0.000 2.123 672 A HA -0.044 4.276 4.320 0.001 0.000 0.214 672 A C 1.966 179.529 177.584 -0.035 0.000 1.152 672 A CA 0.746 52.758 52.037 -0.042 0.000 0.728 672 A CB -0.422 18.548 19.000 -0.050 0.000 0.814 672 A HN 0.464 nan 8.150 nan 0.000 0.464 673 N N -0.066 118.612 118.700 -0.036 0.000 2.424 673 N HA 0.057 4.797 4.740 0.001 0.000 0.178 673 N C 1.658 177.155 175.510 -0.022 0.000 1.060 673 N CA 0.854 53.887 53.050 -0.028 0.000 0.901 673 N CB 0.119 38.589 38.487 -0.029 0.000 0.979 673 N HN 0.454 nan 8.380 nan 0.000 0.451 674 A N 0.397 123.204 122.820 -0.021 0.000 2.066 674 A HA 0.013 4.333 4.320 0.001 0.000 0.218 674 A C 2.274 179.849 177.584 -0.014 0.000 1.157 674 A CA 0.638 52.666 52.037 -0.015 0.000 0.670 674 A CB -0.159 18.833 19.000 -0.014 0.000 0.804 674 A HN 0.053 nan 8.150 nan 0.000 0.453 675 V N -0.348 119.556 119.914 -0.016 0.000 2.407 675 V HA -0.154 3.966 4.120 0.001 0.000 0.245 675 V C 3.014 179.100 176.094 -0.014 0.000 1.041 675 V CA 1.663 63.955 62.300 -0.014 0.000 1.040 675 V CB -1.077 30.736 31.823 -0.016 0.000 0.671 675 V HN 0.561 nan 8.190 nan 0.000 0.455 676 A N 1.006 123.817 122.820 -0.016 0.000 1.902 676 A HA -0.212 4.109 4.320 0.001 0.000 0.217 676 A C 2.540 180.117 177.584 -0.012 0.000 1.181 676 A CA 2.429 54.458 52.037 -0.014 0.000 0.623 676 A CB -0.722 18.269 19.000 -0.016 0.000 0.818 676 A HN 0.670 nan 8.150 nan 0.000 0.443 677 S N 0.017 115.711 115.700 -0.011 0.000 2.371 677 S HA 0.134 4.604 4.470 0.001 0.000 0.224 677 S C 2.140 176.735 174.600 -0.008 0.000 1.029 677 S CA 1.117 59.311 58.200 -0.009 0.000 0.978 677 S CB -0.736 62.459 63.200 -0.009 0.000 0.833 677 S HN 0.908 nan 8.310 nan 0.000 0.466 678 A N 2.218 125.033 122.820 -0.008 0.000 1.948 678 A HA 0.147 4.468 4.320 0.001 0.000 0.220 678 A C 2.487 180.067 177.584 -0.007 0.000 1.177 678 A CA 1.944 53.977 52.037 -0.007 0.000 0.636 678 A CB -1.425 17.571 19.000 -0.007 0.000 0.815 678 A HN 0.864 nan 8.150 nan 0.000 0.449 679 A N -0.370 122.445 122.820 -0.008 0.000 1.897 679 A HA 0.244 4.564 4.320 0.001 0.000 0.215 679 A C 2.486 180.066 177.584 -0.007 0.000 1.181 679 A CA 1.804 53.837 52.037 -0.008 0.000 0.620 679 A CB -0.942 18.053 19.000 -0.009 0.000 0.821 679 A HN 1.064 nan 8.150 nan 0.000 0.443 680 A N -0.032 122.784 122.820 -0.007 0.000 1.933 680 A HA 0.165 4.485 4.320 0.001 0.000 0.218 680 A C 2.461 180.042 177.584 -0.005 0.000 1.175 680 A CA 1.980 54.014 52.037 -0.006 0.000 0.628 680 A CB -0.916 18.080 19.000 -0.006 0.000 0.814 680 A HN 0.986 nan 8.150 nan 0.000 0.444 681 A N -0.280 122.537 122.820 -0.005 0.000 1.877 681 A HA -0.047 4.273 4.320 0.001 0.000 0.216 681 A C 2.134 179.716 177.584 -0.004 0.000 1.186 681 A CA 1.795 53.829 52.037 -0.004 0.000 0.620 681 A CB -0.701 18.296 19.000 -0.004 0.000 0.822 681 A HN 0.709 nan 8.150 nan 0.000 0.443 682 L N 0.076 121.297 121.223 -0.005 0.000 1.970 682 L HA -0.122 4.219 4.340 0.001 0.000 0.212 682 L C 2.388 179.256 176.870 -0.004 0.000 1.071 682 L CA 2.142 56.980 54.840 -0.004 0.000 0.751 682 L CB -0.854 41.202 42.059 -0.005 0.000 0.889 682 L HN 0.147 nan 8.230 nan 0.000 0.432 683 V N -0.223 119.688 119.914 -0.005 0.000 2.380 683 V HA -0.329 3.792 4.120 0.001 0.000 0.251 683 V C 2.564 178.655 176.094 -0.004 0.000 1.063 683 V CA 2.047 64.344 62.300 -0.004 0.000 1.055 683 V CB -0.610 31.210 31.823 -0.005 0.000 0.657 683 V HN 0.581 nan 8.190 nan 0.000 0.455 684 L N -0.103 121.117 121.223 -0.004 0.000 1.961 684 L HA -0.190 4.151 4.340 0.001 0.000 0.209 684 L C 2.615 179.483 176.870 -0.003 0.000 1.075 684 L CA 1.896 56.734 54.840 -0.003 0.000 0.749 684 L CB -0.468 41.590 42.059 -0.003 0.000 0.890 684 L HN 0.167 nan 8.230 nan 0.000 0.433 685 K N -0.154 120.245 120.400 -0.003 0.000 2.293 685 K HA -0.221 4.100 4.320 0.001 0.000 0.204 685 K C 1.709 178.307 176.600 -0.003 0.000 1.045 685 K CA 1.225 57.510 56.287 -0.003 0.000 0.933 685 K CB -0.279 32.219 32.500 -0.003 0.000 0.736 685 K HN 0.546 nan 8.250 nan 0.000 0.463 686 A N 1.211 124.029 122.820 -0.003 0.000 2.132 686 A HA -0.061 4.259 4.320 0.001 0.000 0.213 686 A C 1.931 179.514 177.584 -0.002 0.000 1.154 686 A CA 0.499 52.535 52.037 -0.003 0.000 0.753 686 A CB -0.095 18.903 19.000 -0.003 0.000 0.826 686 A HN 0.173 nan 8.150 nan 0.000 0.469 687 K N 1.060 121.459 120.400 -0.002 0.000 2.057 687 K HA -0.151 4.169 4.320 0.001 0.000 0.206 687 K C 2.203 178.802 176.600 -0.002 0.000 1.050 687 K CA 1.942 58.228 56.287 -0.002 0.000 0.935 687 K CB -0.222 32.277 32.500 -0.002 0.000 0.715 687 K HN 0.542 nan 8.250 nan 0.000 0.439 688 S N 0.623 116.322 115.700 -0.002 0.000 2.343 688 S HA -0.135 4.336 4.470 0.001 0.000 0.219 688 S C 2.160 176.759 174.600 -0.002 0.000 1.033 688 S CA 1.484 59.683 58.200 -0.002 0.000 1.014 688 S CB -0.973 62.226 63.200 -0.002 0.000 0.915 688 S HN 0.124 nan 8.310 nan 0.000 0.435 689 V N 2.753 122.666 119.914 -0.002 0.000 2.250 689 V HA -0.190 3.930 4.120 0.001 0.000 0.250 689 V C 2.914 179.007 176.094 -0.002 0.000 1.060 689 V CA 2.123 64.422 62.300 -0.002 0.000 1.030 689 V CB -1.365 30.456 31.823 -0.002 0.000 0.643 689 V HN 0.757 nan 8.190 nan 0.000 0.445 690 A N -0.525 122.294 122.820 -0.002 0.000 2.275 690 A HA 0.058 4.378 4.320 0.001 0.000 0.212 690 A C 1.533 179.116 177.584 -0.001 0.000 1.201 690 A CA 0.143 52.179 52.037 -0.002 0.000 0.843 690 A CB -0.240 18.759 19.000 -0.002 0.000 0.873 690 A HN 0.695 nan 8.150 nan 0.000 0.492 691 Q N -0.294 119.505 119.800 -0.001 0.000 2.247 691 Q HA 0.275 4.616 4.340 0.001 0.000 0.234 691 Q C 0.695 176.694 176.000 -0.001 0.000 0.899 691 Q CA 0.206 56.008 55.803 -0.001 0.000 0.951 691 Q CB -0.069 28.668 28.738 -0.001 0.000 1.057 691 Q HN 0.513 nan 8.270 nan 0.000 0.444 692 R N -0.609 119.890 120.500 -0.001 0.000 2.549 692 R HA 0.140 4.481 4.340 0.001 0.000 0.344 692 R C -0.343 175.956 176.300 -0.001 0.000 0.979 692 R CA -0.133 55.967 56.100 -0.001 0.000 1.140 692 R CB 1.025 31.324 30.300 -0.001 0.000 1.377 692 R HN 0.068 nan 8.270 nan 0.000 0.541 693 T N 3.882 118.436 114.554 -0.001 0.000 2.751 693 T HA -0.040 4.310 4.350 0.001 0.000 0.279 693 T C 0.127 174.826 174.700 -0.001 0.000 0.941 693 T CA 0.250 62.349 62.100 -0.001 0.000 1.192 693 T CB 0.078 68.945 68.868 -0.001 0.000 0.883 693 T HN 0.284 nan 8.240 nan 0.000 0.534 694 E N 4.084 124.284 120.200 -0.001 0.000 3.434 694 E HA -0.208 4.143 4.350 0.001 0.000 0.248 694 E C 0.211 176.811 176.600 -0.001 0.000 0.895 694 E CA -0.194 56.206 56.400 -0.001 0.000 0.953 694 E CB 0.106 29.806 29.700 -0.001 0.000 0.893 694 E HN 0.690 nan 8.360 nan 0.000 0.570 695 D N 4.086 124.486 120.400 -0.001 0.000 6.372 695 D HA -0.322 4.318 4.640 0.001 0.000 0.176 695 D C 0.050 176.349 176.300 -0.001 0.000 1.233 695 D CA 1.752 55.751 54.000 -0.001 0.000 0.829 695 D CB -0.801 39.999 40.800 -0.001 0.000 1.370 695 D HN 0.784 nan 8.370 nan 0.000 0.761 696 S N 1.711 117.411 115.700 -0.001 0.000 3.368 696 S HA -0.016 4.454 4.470 0.001 0.000 0.632 696 S C 0.749 175.349 174.600 -0.001 0.000 2.690 696 S CA 1.895 60.095 58.200 -0.001 0.000 3.124 696 S CB -1.408 61.792 63.200 -0.001 0.000 0.317 696 S HN 2.523 nan 8.310 nan 0.000 1.617 697 G N -0.342 108.458 108.800 -0.001 0.000 2.785 697 G HA2 -0.097 3.863 3.960 0.001 0.000 0.685 697 G HA3 -0.097 3.863 3.960 0.001 0.000 0.685 697 G C -0.239 174.660 174.900 -0.001 0.000 1.480 697 G CA -0.192 44.908 45.100 -0.001 0.000 0.915 697 G HN 1.765 nan 8.290 nan 0.000 0.576 698 L N 1.551 122.773 121.223 -0.001 0.000 2.638 698 L HA 0.122 4.463 4.340 0.001 0.000 0.273 698 L C 2.057 178.926 176.870 -0.001 0.000 1.147 698 L CA 0.474 55.314 54.840 -0.001 0.000 0.941 698 L CB 0.279 42.337 42.059 -0.001 0.000 1.251 698 L HN 0.945 nan 8.230 nan 0.000 0.479 699 Q N 2.106 121.906 119.800 -0.001 0.000 2.392 699 Q HA -0.441 3.900 4.340 0.001 0.000 0.225 699 Q C 1.737 177.736 176.000 -0.001 0.000 1.105 699 Q CA 3.311 59.113 55.803 -0.001 0.000 0.998 699 Q CB -0.359 28.378 28.738 -0.001 0.000 1.070 699 Q HN 0.940 nan 8.270 nan 0.000 0.504 700 T N -2.133 112.420 114.554 -0.001 0.000 3.088 700 T HA -0.040 4.310 4.350 0.001 0.000 0.259 700 T C 1.423 176.122 174.700 -0.001 0.000 1.122 700 T CA 1.201 63.301 62.100 -0.001 0.000 1.095 700 T CB 0.153 69.020 68.868 -0.001 0.000 0.930 700 T HN 0.426 nan 8.240 nan 0.000 0.508 701 Q N 0.457 120.256 119.800 -0.001 0.000 2.297 701 Q HA 0.217 4.558 4.340 0.001 0.000 0.203 701 Q C 2.096 178.094 176.000 -0.002 0.000 0.931 701 Q CA 0.950 56.752 55.803 -0.002 0.000 0.885 701 Q CB -0.514 28.223 28.738 -0.002 0.000 0.991 701 Q HN 0.392 nan 8.270 nan 0.000 0.498 702 V N 1.694 121.607 119.914 -0.002 0.000 2.343 702 V HA -0.261 3.859 4.120 0.001 0.000 0.247 702 V C 2.290 178.383 176.094 -0.002 0.000 1.051 702 V CA 1.878 64.176 62.300 -0.002 0.000 1.036 702 V CB -0.886 30.936 31.823 -0.002 0.000 0.654 702 V HN 0.652 nan 8.190 nan 0.000 0.451 703 I N 0.102 120.671 120.570 -0.002 0.000 2.202 703 I HA -0.109 4.061 4.170 0.001 0.000 0.242 703 I C 2.465 178.580 176.117 -0.003 0.000 1.091 703 I CA 2.011 63.310 61.300 -0.002 0.000 1.368 703 I CB -0.875 37.124 38.000 -0.002 0.000 1.058 703 I HN 0.094 nan 8.210 nan 0.000 0.410 704 A N 1.180 123.999 122.820 -0.002 0.000 1.948 704 A HA -0.104 4.217 4.320 0.001 0.000 0.220 704 A C 2.523 180.105 177.584 -0.003 0.000 1.177 704 A CA 2.278 54.313 52.037 -0.003 0.000 0.636 704 A CB -1.209 17.790 19.000 -0.002 0.000 0.815 704 A HN 0.687 nan 8.150 nan 0.000 0.449 705 A N -0.597 122.221 122.820 -0.003 0.000 1.930 705 A HA 0.323 4.643 4.320 0.001 0.000 0.215 705 A C 2.443 180.025 177.584 -0.005 0.000 1.176 705 A CA 1.603 53.638 52.037 -0.004 0.000 0.632 705 A CB -0.816 18.182 19.000 -0.004 0.000 0.819 705 A HN 1.001 nan 8.150 nan 0.000 0.445 706 A N -0.866 121.952 122.820 -0.004 0.000 1.930 706 A HA -0.053 4.268 4.320 0.001 0.000 0.217 706 A C 2.240 179.821 177.584 -0.005 0.000 1.175 706 A CA 2.148 54.182 52.037 -0.004 0.000 0.627 706 A CB -1.113 17.885 19.000 -0.004 0.000 0.815 706 A HN 0.392 nan 8.150 nan 0.000 0.443 707 T N -0.604 113.948 114.554 -0.005 0.000 2.867 707 T HA -0.135 4.215 4.350 0.001 0.000 0.268 707 T C 2.078 176.774 174.700 -0.006 0.000 1.057 707 T CA 1.741 63.838 62.100 -0.005 0.000 1.136 707 T CB -0.140 68.725 68.868 -0.004 0.000 0.874 707 T HN 0.574 nan 8.240 nan 0.000 0.466 708 Q N 0.308 120.104 119.800 -0.006 0.000 2.137 708 Q HA -0.011 4.330 4.340 0.001 0.000 0.198 708 Q C 2.400 178.395 176.000 -0.008 0.000 0.960 708 Q CA 1.090 56.889 55.803 -0.007 0.000 0.847 708 Q CB -1.049 27.684 28.738 -0.007 0.000 0.915 708 Q HN 0.513 nan 8.270 nan 0.000 0.448 709 C N -0.134 119.161 119.300 -0.008 0.000 2.393 709 C HA -0.163 4.297 4.460 0.001 0.000 0.276 709 C C 2.689 177.673 174.990 -0.009 0.000 1.215 709 C CA 1.462 60.475 59.018 -0.008 0.000 1.743 709 C CB -1.387 26.348 27.740 -0.007 0.000 2.044 709 C HN 0.670 nan 8.230 nan 0.000 0.464 710 A N -0.360 122.455 122.820 -0.008 0.000 1.883 710 A HA -0.140 4.180 4.320 0.001 0.000 0.217 710 A C 2.067 179.646 177.584 -0.010 0.000 1.186 710 A CA 1.954 53.986 52.037 -0.009 0.000 0.624 710 A CB -0.854 18.141 19.000 -0.008 0.000 0.822 710 A HN 0.652 nan 8.150 nan 0.000 0.444 711 L N 0.603 121.820 121.223 -0.010 0.000 2.141 711 L HA -0.093 4.248 4.340 0.001 0.000 0.209 711 L C 2.677 179.539 176.870 -0.013 0.000 1.094 711 L CA 2.465 57.299 54.840 -0.011 0.000 0.763 711 L CB -0.412 41.642 42.059 -0.009 0.000 0.908 711 L HN 0.505 nan 8.230 nan 0.000 0.437 712 S N -3.102 112.590 115.700 -0.013 0.000 2.395 712 S HA -0.138 4.333 4.470 0.001 0.000 0.225 712 S C 1.921 176.512 174.600 -0.015 0.000 1.027 712 S CA 1.257 59.448 58.200 -0.015 0.000 0.965 712 S CB -0.811 62.380 63.200 -0.014 0.000 0.812 712 S HN 0.437 nan 8.310 nan 0.000 0.482 713 T N 1.926 116.472 114.554 -0.014 0.000 2.737 713 T HA -0.034 4.316 4.350 0.001 0.000 0.265 713 T C 2.032 176.722 174.700 -0.017 0.000 1.038 713 T CA 1.560 63.651 62.100 -0.015 0.000 1.144 713 T CB -0.720 68.140 68.868 -0.014 0.000 0.866 713 T HN 0.551 nan 8.240 nan 0.000 0.434 714 S N 0.451 116.142 115.700 -0.015 0.000 2.419 714 S HA -0.157 4.314 4.470 0.001 0.000 0.235 714 S C 2.102 176.691 174.600 -0.018 0.000 1.019 714 S CA 1.461 59.651 58.200 -0.016 0.000 0.982 714 S CB -0.322 62.870 63.200 -0.013 0.000 0.789 714 S HN 0.541 nan 8.310 nan 0.000 0.490 715 Q N -0.280 119.509 119.800 -0.018 0.000 2.172 715 Q HA -0.060 4.280 4.340 0.001 0.000 0.200 715 Q C 2.135 178.121 176.000 -0.023 0.000 0.964 715 Q CA 1.071 56.862 55.803 -0.020 0.000 0.855 715 Q CB -0.179 28.547 28.738 -0.020 0.000 0.918 715 Q HN 0.556 nan 8.270 nan 0.000 0.444 716 L N 0.202 121.412 121.223 -0.023 0.000 2.046 716 L HA -0.156 4.185 4.340 0.001 0.000 0.208 716 L C 2.169 179.021 176.870 -0.030 0.000 1.077 716 L CA 1.368 56.192 54.840 -0.026 0.000 0.747 716 L CB -0.615 41.429 42.059 -0.024 0.000 0.896 716 L HN 0.025 nan 8.230 nan 0.000 0.432 717 V N 0.085 119.982 119.914 -0.029 0.000 2.287 717 V HA -0.352 3.768 4.120 0.001 0.000 0.248 717 V C 2.789 178.863 176.094 -0.033 0.000 1.053 717 V CA 1.844 64.125 62.300 -0.032 0.000 1.027 717 V CB -1.367 30.440 31.823 -0.027 0.000 0.646 717 V HN 0.631 nan 8.190 nan 0.000 0.447 718 A N -1.285 121.518 122.820 -0.028 0.000 1.877 718 A HA -0.274 4.047 4.320 0.001 0.000 0.216 718 A C 2.367 179.932 177.584 -0.031 0.000 1.186 718 A CA 2.262 54.283 52.037 -0.027 0.000 0.620 718 A CB -1.213 17.774 19.000 -0.023 0.000 0.822 718 A HN 0.586 nan 8.150 nan 0.000 0.443 719 C N -1.152 118.130 119.300 -0.031 0.000 2.429 719 C HA -0.090 4.370 4.460 0.001 0.000 0.277 719 C C 3.089 178.054 174.990 -0.041 0.000 1.262 719 C CA 1.649 60.647 59.018 -0.034 0.000 1.733 719 C CB -1.473 26.248 27.740 -0.031 0.000 2.010 719 C HN 0.663 nan 8.230 nan 0.000 0.483 720 T N 0.418 114.944 114.554 -0.047 0.000 2.684 720 T HA -0.197 4.154 4.350 0.001 0.000 0.267 720 T C 2.057 176.718 174.700 -0.066 0.000 1.036 720 T CA 1.425 63.487 62.100 -0.062 0.000 1.148 720 T CB -0.261 68.566 68.868 -0.069 0.000 0.863 720 T HN 0.381 nan 8.240 nan 0.000 0.436 721 K N 1.153 121.520 120.400 -0.055 0.000 2.063 721 K HA -0.024 4.296 4.320 0.001 0.000 0.208 721 K C 2.145 178.718 176.600 -0.044 0.000 1.048 721 K CA 1.053 57.310 56.287 -0.049 0.000 0.928 721 K CB -0.862 31.615 32.500 -0.039 0.000 0.713 721 K HN 0.255 nan 8.250 nan 0.000 0.442 722 V N 0.908 120.798 119.914 -0.040 0.000 2.548 722 V HA -0.149 3.972 4.120 0.001 0.000 0.249 722 V C 2.196 178.266 176.094 -0.040 0.000 1.055 722 V CA 1.556 63.835 62.300 -0.036 0.000 1.065 722 V CB -0.001 31.802 31.823 -0.032 0.000 0.681 722 V HN 0.292 nan 8.190 nan 0.000 0.462 723 V N -2.563 117.324 119.914 -0.045 0.000 3.590 723 V HA 0.340 4.460 4.120 0.001 0.000 0.265 723 V C 2.278 178.340 176.094 -0.053 0.000 1.239 723 V CA 0.904 63.177 62.300 -0.045 0.000 1.117 723 V CB -0.349 31.450 31.823 -0.041 0.000 0.818 723 V HN 0.278 nan 8.190 nan 0.000 0.451 724 A N 2.431 125.209 122.820 -0.070 0.000 1.873 724 A HA -0.067 4.253 4.320 0.001 0.000 0.218 724 A C 0.815 178.366 177.584 -0.056 0.000 1.193 724 A CA 2.278 54.258 52.037 -0.096 0.000 0.629 724 A CB -2.084 16.841 19.000 -0.125 0.000 0.826 724 A HN 0.645 nan 8.150 nan 0.000 0.447 725 P HA -0.069 nan 4.420 nan 0.000 0.234 725 P C 0.652 177.957 177.300 0.008 0.000 1.162 725 P CA 1.588 64.686 63.100 -0.003 0.000 0.759 725 P CB 0.106 31.802 31.700 -0.007 0.000 0.813 726 T N -0.087 114.462 114.554 -0.009 0.000 3.409 726 T HA 0.154 4.504 4.350 0.001 0.000 0.188 726 T C 1.163 175.876 174.700 0.022 0.000 0.929 726 T CA 0.733 62.829 62.100 -0.006 0.000 1.184 726 T CB -0.539 68.304 68.868 -0.043 0.000 1.570 726 T HN 0.066 nan 8.240 nan 0.000 0.367 727 I N 1.050 121.624 120.570 0.007 0.000 3.464 727 I HA -0.321 3.849 4.170 0.001 0.000 0.204 727 I C 1.109 177.265 176.117 0.066 0.000 0.455 727 I CA 2.116 63.435 61.300 0.033 0.000 1.290 727 I CB -2.404 35.619 38.000 0.039 0.000 1.064 727 I HN 0.305 nan 8.210 nan 0.000 0.307 728 S N -0.495 115.245 115.700 0.068 0.000 2.436 728 S HA 0.068 4.538 4.470 0.001 0.000 0.228 728 S C 1.030 175.657 174.600 0.045 0.000 1.014 728 S CA 0.674 58.918 58.200 0.073 0.000 0.950 728 S CB -0.243 63.014 63.200 0.095 0.000 0.784 728 S HN 0.864 nan 8.310 nan 0.000 0.504 729 S N 3.448 119.161 115.700 0.022 0.000 2.481 729 S HA 0.183 4.654 4.470 0.001 0.000 0.276 729 S C -1.330 173.271 174.600 0.002 0.000 1.247 729 S CA -1.643 56.557 58.200 0.001 0.000 1.053 729 S CB 0.878 64.060 63.200 -0.030 0.000 0.925 729 S HN 0.064 nan 8.310 nan 0.000 0.491 730 P HA -0.106 nan 4.420 nan 0.000 0.218 730 P C 1.525 178.823 177.300 -0.004 0.000 1.148 730 P CA 0.768 63.870 63.100 0.004 0.000 0.822 730 P CB -0.054 31.648 31.700 0.004 0.000 0.784 731 V N -0.337 119.571 119.914 -0.011 0.000 2.719 731 V HA -0.143 3.978 4.120 0.001 0.000 0.252 731 V C 2.164 178.248 176.094 -0.017 0.000 1.065 731 V CA 1.666 63.957 62.300 -0.015 0.000 1.086 731 V CB -1.299 30.514 31.823 -0.018 0.000 0.700 731 V HN 0.105 nan 8.190 nan 0.000 0.467 732 C N 0.103 119.391 119.300 -0.019 0.000 2.432 732 C HA -0.081 4.380 4.460 0.001 0.000 0.280 732 C C 2.587 177.567 174.990 -0.016 0.000 1.353 732 C CA 1.123 60.128 59.018 -0.022 0.000 1.766 732 C CB -1.160 26.564 27.740 -0.026 0.000 1.924 732 C HN 0.664 nan 8.230 nan 0.000 0.509 733 Q N 0.797 120.592 119.800 -0.008 0.000 1.994 733 Q HA -0.173 4.167 4.340 0.001 0.000 0.198 733 Q C 2.116 178.112 176.000 -0.006 0.000 0.976 733 Q CA 1.331 57.133 55.803 -0.003 0.000 0.828 733 Q CB -0.196 28.547 28.738 0.009 0.000 0.894 733 Q HN 0.607 nan 8.270 nan 0.000 0.432 734 E N 0.361 120.557 120.200 -0.007 0.000 2.108 734 E HA -0.262 4.088 4.350 0.001 0.000 0.203 734 E C 2.163 178.755 176.600 -0.013 0.000 1.022 734 E CA 1.611 58.006 56.400 -0.009 0.000 0.823 734 E CB 0.069 29.763 29.700 -0.010 0.000 0.744 734 E HN 0.225 nan 8.360 nan 0.000 0.456 735 Q N -0.287 119.504 119.800 -0.016 0.000 2.079 735 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 735 Q C 2.227 178.215 176.000 -0.020 0.000 0.974 735 Q CA 0.699 56.490 55.803 -0.020 0.000 0.840 735 Q CB -0.431 28.294 28.738 -0.023 0.000 0.898 735 Q HN 0.340 nan 8.270 nan 0.000 0.430 736 L N 1.269 122.480 121.223 -0.020 0.000 2.042 736 L HA -0.127 4.213 4.340 0.001 0.000 0.210 736 L C 2.279 179.138 176.870 -0.017 0.000 1.076 736 L CA 1.803 56.630 54.840 -0.021 0.000 0.749 736 L CB -0.652 41.393 42.059 -0.023 0.000 0.893 736 L HN 0.199 nan 8.230 nan 0.000 0.432 737 V N -2.291 117.615 119.914 -0.013 0.000 2.871 737 V HA -0.120 4.001 4.120 0.001 0.000 0.256 737 V C 2.293 178.379 176.094 -0.013 0.000 1.082 737 V CA 1.527 63.821 62.300 -0.010 0.000 1.105 737 V CB -0.580 31.239 31.823 -0.006 0.000 0.713 737 V HN 0.454 nan 8.190 nan 0.000 0.473 738 E N 2.020 122.211 120.200 -0.015 0.000 2.274 738 E HA 0.049 4.400 4.350 0.001 0.000 0.194 738 E C 1.916 178.504 176.600 -0.019 0.000 0.996 738 E CA 1.590 57.980 56.400 -0.017 0.000 0.840 738 E CB -0.432 29.257 29.700 -0.018 0.000 0.772 738 E HN 0.678 nan 8.360 nan 0.000 0.491 739 A N -0.055 122.753 122.820 -0.020 0.000 2.123 739 A HA 0.229 4.549 4.320 0.001 0.000 0.214 739 A C 2.268 179.841 177.584 -0.018 0.000 1.152 739 A CA 0.858 52.883 52.037 -0.021 0.000 0.728 739 A CB -0.748 18.238 19.000 -0.023 0.000 0.814 739 A HN 0.373 nan 8.150 nan 0.000 0.464 740 G N -0.179 108.612 108.800 -0.016 0.000 2.408 740 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 740 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 740 G C 1.714 176.606 174.900 -0.013 0.000 1.150 740 G CA 0.904 45.995 45.100 -0.014 0.000 0.776 740 G HN 0.515 nan 8.290 nan 0.000 0.542 741 R N -0.549 119.944 120.500 -0.013 0.000 2.075 741 R HA 0.006 4.346 4.340 0.001 0.000 0.232 741 R C 2.353 178.645 176.300 -0.013 0.000 1.126 741 R CA 0.748 56.840 56.100 -0.012 0.000 0.963 741 R CB -0.252 30.041 30.300 -0.012 0.000 0.858 741 R HN 0.254 nan 8.270 nan 0.000 0.435 742 L N 0.388 121.601 121.223 -0.016 0.000 2.083 742 L HA -0.136 4.205 4.340 0.001 0.000 0.209 742 L C 2.375 179.236 176.870 -0.014 0.000 1.083 742 L CA 1.211 56.042 54.840 -0.016 0.000 0.752 742 L CB -0.932 41.115 42.059 -0.019 0.000 0.899 742 L HN 0.043 nan 8.230 nan 0.000 0.433 743 V N -0.277 119.628 119.914 -0.014 0.000 2.307 743 V HA -0.262 3.858 4.120 0.001 0.000 0.245 743 V C 2.718 178.806 176.094 -0.011 0.000 1.045 743 V CA 1.488 63.781 62.300 -0.013 0.000 1.024 743 V CB -0.902 30.913 31.823 -0.013 0.000 0.651 743 V HN 0.480 nan 8.190 nan 0.000 0.449 744 A N -0.048 122.766 122.820 -0.010 0.000 1.908 744 A HA -0.305 4.015 4.320 0.001 0.000 0.218 744 A C 2.330 179.909 177.584 -0.008 0.000 1.181 744 A CA 2.385 54.417 52.037 -0.008 0.000 0.627 744 A CB -0.517 18.478 19.000 -0.008 0.000 0.818 744 A HN 0.571 nan 8.150 nan 0.000 0.445 745 K N -0.371 120.024 120.400 -0.009 0.000 2.097 745 K HA 0.007 4.327 4.320 0.001 0.000 0.205 745 K C 1.988 178.583 176.600 -0.009 0.000 1.050 745 K CA 1.178 57.459 56.287 -0.009 0.000 0.938 745 K CB -0.313 32.181 32.500 -0.010 0.000 0.718 745 K HN 0.335 nan 8.250 nan 0.000 0.442 746 A N 0.603 123.417 122.820 -0.010 0.000 2.014 746 A HA -0.020 4.301 4.320 0.001 0.000 0.218 746 A C 2.101 179.680 177.584 -0.008 0.000 1.163 746 A CA 1.036 53.068 52.037 -0.009 0.000 0.652 746 A CB -0.261 18.733 19.000 -0.010 0.000 0.808 746 A HN 0.167 nan 8.150 nan 0.000 0.449 747 V N -0.181 119.728 119.914 -0.008 0.000 2.323 747 V HA -0.204 3.916 4.120 0.001 0.000 0.244 747 V C 2.409 178.499 176.094 -0.006 0.000 1.041 747 V CA 2.250 64.546 62.300 -0.007 0.000 1.025 747 V CB -0.728 31.091 31.823 -0.007 0.000 0.656 747 V HN 0.559 nan 8.190 nan 0.000 0.451 748 E N 0.666 120.863 120.200 -0.006 0.000 2.204 748 E HA -0.127 4.224 4.350 0.001 0.000 0.195 748 E C 2.164 178.761 176.600 -0.005 0.000 0.990 748 E CA 1.236 57.633 56.400 -0.005 0.000 0.821 748 E CB -0.547 29.150 29.700 -0.005 0.000 0.750 748 E HN 0.594 nan 8.360 nan 0.000 0.477 749 G N -0.768 108.028 108.800 -0.005 0.000 2.650 749 G HA2 -0.188 3.773 3.960 0.001 0.000 0.214 749 G HA3 -0.188 3.773 3.960 0.001 0.000 0.214 749 G C 1.533 176.430 174.900 -0.005 0.000 1.136 749 G CA 0.457 45.554 45.100 -0.005 0.000 0.789 749 G HN 0.361 nan 8.290 nan 0.000 0.536 750 C N 0.082 119.379 119.300 -0.005 0.000 2.507 750 C HA 0.131 4.591 4.460 0.001 0.000 0.280 750 C C 3.092 178.080 174.990 -0.004 0.000 1.345 750 C CA 0.972 59.987 59.018 -0.004 0.000 1.736 750 C CB -0.660 27.077 27.740 -0.005 0.000 2.060 750 C HN 0.334 nan 8.230 nan 0.000 0.498 751 V N 1.402 121.314 119.914 -0.004 0.000 2.453 751 V HA -0.031 4.089 4.120 0.001 0.000 0.247 751 V C 2.369 178.462 176.094 -0.003 0.000 1.048 751 V CA 2.837 65.135 62.300 -0.003 0.000 1.049 751 V CB -1.106 30.715 31.823 -0.003 0.000 0.672 751 V HN 0.629 nan 8.190 nan 0.000 0.457 752 S N 1.571 117.270 115.700 -0.003 0.000 2.383 752 S HA -0.000 4.470 4.470 0.001 0.000 0.227 752 S C 2.228 176.827 174.600 -0.003 0.000 1.026 752 S CA 1.421 59.619 58.200 -0.003 0.000 0.981 752 S CB -0.892 62.306 63.200 -0.003 0.000 0.818 752 S HN 1.181 nan 8.310 nan 0.000 0.472 753 A N 1.864 124.682 122.820 -0.003 0.000 1.917 753 A HA -0.083 4.237 4.320 0.001 0.000 0.219 753 A C 2.493 180.076 177.584 -0.002 0.000 1.182 753 A CA 2.193 54.229 52.037 -0.002 0.000 0.633 753 A CB -1.406 17.593 19.000 -0.003 0.000 0.819 753 A HN 0.579 nan 8.150 nan 0.000 0.448 754 S N -0.589 115.109 115.700 -0.002 0.000 2.368 754 S HA -0.179 4.292 4.470 0.001 0.000 0.225 754 S C 2.095 176.694 174.600 -0.002 0.000 1.030 754 S CA 1.492 59.691 58.200 -0.002 0.000 0.999 754 S CB -0.301 62.898 63.200 -0.002 0.000 0.844 754 S HN 0.705 nan 8.310 nan 0.000 0.459 755 Q N 0.368 120.167 119.800 -0.002 0.000 2.230 755 Q HA 0.098 4.439 4.340 0.001 0.000 0.202 755 Q C 2.298 178.297 176.000 -0.002 0.000 0.963 755 Q CA 0.996 56.798 55.803 -0.002 0.000 0.866 755 Q CB -0.238 28.499 28.738 -0.002 0.000 0.931 755 Q HN 0.575 nan 8.270 nan 0.000 0.452 756 A N 0.665 123.484 122.820 -0.002 0.000 2.119 756 A HA 0.074 4.395 4.320 0.001 0.000 0.217 756 A C 1.858 179.441 177.584 -0.001 0.000 1.153 756 A CA 1.250 53.286 52.037 -0.001 0.000 0.692 756 A CB -0.082 18.917 19.000 -0.002 0.000 0.799 756 A HN 0.297 nan 8.150 nan 0.000 0.458 757 A N -0.108 122.711 122.820 -0.001 0.000 2.500 757 A HA 0.418 4.739 4.320 0.001 0.000 0.267 757 A C 1.071 178.654 177.584 -0.001 0.000 1.290 757 A CA 0.517 52.553 52.037 -0.001 0.000 0.928 757 A CB -1.079 17.920 19.000 -0.001 0.000 1.066 757 A HN 0.484 nan 8.150 nan 0.000 0.516 758 T N -1.290 113.263 114.554 -0.001 0.000 2.589 758 T HA 0.184 4.534 4.350 0.001 0.000 0.376 758 T C 0.022 174.721 174.700 -0.001 0.000 1.060 758 T CA 0.690 62.789 62.100 -0.001 0.000 1.096 758 T CB -0.017 68.850 68.868 -0.001 0.000 1.016 758 T HN 0.609 nan 8.240 nan 0.000 0.543 759 E N 0.162 120.361 120.200 -0.001 0.000 7.553 759 E HA 0.065 4.416 4.350 0.001 0.000 0.426 759 E C -0.526 176.073 176.600 -0.001 0.000 0.455 759 E CA 1.358 57.758 56.400 -0.001 0.000 0.852 759 E CB -0.885 28.814 29.700 -0.001 0.000 0.955 759 E HN 1.184 nan 8.360 nan 0.000 0.262 760 D N -0.299 120.100 120.400 -0.001 0.000 3.087 760 D HA 0.200 4.840 4.640 0.001 0.000 0.308 760 D C 0.716 177.015 176.300 -0.001 0.000 1.218 760 D CA 0.490 54.489 54.000 -0.001 0.000 0.696 760 D CB -0.852 39.947 40.800 -0.001 0.000 1.295 760 D HN 0.423 nan 8.370 nan 0.000 0.467 761 G N -0.561 108.239 108.800 -0.001 0.000 2.777 761 G HA2 -0.059 3.901 3.960 0.001 0.000 0.211 761 G HA3 -0.059 3.901 3.960 0.001 0.000 0.211 761 G C 0.998 175.897 174.900 -0.001 0.000 1.149 761 G CA 0.712 45.811 45.100 -0.001 0.000 0.785 761 G HN 0.336 nan 8.290 nan 0.000 0.536 762 Q N -0.526 119.273 119.800 -0.001 0.000 2.291 762 Q HA 0.133 4.473 4.340 0.001 0.000 0.205 762 Q C 2.257 178.256 176.000 -0.001 0.000 0.970 762 Q CA 0.564 56.366 55.803 -0.001 0.000 0.876 762 Q CB -0.090 28.647 28.738 -0.001 0.000 0.935 762 Q HN 0.539 nan 8.270 nan 0.000 0.455 763 L N -0.428 120.794 121.223 -0.001 0.000 2.131 763 L HA -0.117 4.223 4.340 0.001 0.000 0.206 763 L C 1.405 178.274 176.870 -0.002 0.000 1.087 763 L CA 0.555 55.394 54.840 -0.002 0.000 0.767 763 L CB 0.075 42.133 42.059 -0.001 0.000 0.917 763 L HN 0.243 nan 8.230 nan 0.000 0.441 764 L N 0.300 121.522 121.223 -0.001 0.000 2.265 764 L HA -0.172 4.168 4.340 0.001 0.000 0.215 764 L C 2.762 179.631 176.870 -0.002 0.000 1.117 764 L CA 1.565 56.404 54.840 -0.001 0.000 0.782 764 L CB -0.884 41.174 42.059 -0.001 0.000 0.914 764 L HN 0.363 nan 8.230 nan 0.000 0.441 765 R N -0.688 119.811 120.500 -0.002 0.000 2.075 765 R HA 0.044 4.384 4.340 0.001 0.000 0.226 765 R C 2.238 178.537 176.300 -0.002 0.000 1.114 765 R CA 1.117 57.216 56.100 -0.002 0.000 0.972 765 R CB -1.359 28.940 30.300 -0.002 0.000 0.869 765 R HN 0.229 nan 8.270 nan 0.000 0.437 766 G N 2.013 110.812 108.800 -0.002 0.000 2.586 766 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 766 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 766 G C 1.553 176.452 174.900 -0.003 0.000 1.216 766 G CA 1.565 46.664 45.100 -0.002 0.000 0.786 766 G HN 0.166 nan 8.290 nan 0.000 0.583 767 V N 1.718 121.631 119.914 -0.002 0.000 2.546 767 V HA -0.127 3.994 4.120 0.001 0.000 0.254 767 V C 3.033 179.126 176.094 -0.002 0.000 1.076 767 V CA 2.005 64.304 62.300 -0.002 0.000 1.087 767 V CB -1.047 30.775 31.823 -0.002 0.000 0.674 767 V HN 0.502 nan 8.190 nan 0.000 0.470 768 G N -0.463 108.335 108.800 -0.002 0.000 2.404 768 G HA2 -0.135 3.826 3.960 0.001 0.000 0.214 768 G HA3 -0.135 3.826 3.960 0.001 0.000 0.214 768 G C 1.774 176.673 174.900 -0.002 0.000 1.189 768 G CA 0.872 45.971 45.100 -0.002 0.000 0.789 768 G HN 0.598 nan 8.290 nan 0.000 0.533 769 A N 1.151 123.970 122.820 -0.003 0.000 1.933 769 A HA 0.270 4.590 4.320 0.001 0.000 0.218 769 A C 2.792 180.374 177.584 -0.004 0.000 1.175 769 A CA 2.230 54.265 52.037 -0.003 0.000 0.628 769 A CB -0.749 18.249 19.000 -0.003 0.000 0.814 769 A HN 0.767 nan 8.150 nan 0.000 0.444 770 A N -0.037 122.781 122.820 -0.003 0.000 1.902 770 A HA 0.141 4.462 4.320 0.001 0.000 0.217 770 A C 2.516 180.098 177.584 -0.004 0.000 1.181 770 A CA 2.117 54.151 52.037 -0.004 0.000 0.623 770 A CB -1.060 17.938 19.000 -0.004 0.000 0.818 770 A HN 1.085 nan 8.150 nan 0.000 0.443 771 A N -1.310 121.508 122.820 -0.003 0.000 1.908 771 A HA -0.157 4.163 4.320 0.001 0.000 0.218 771 A C 2.372 179.955 177.584 -0.003 0.000 1.181 771 A CA 2.571 54.607 52.037 -0.003 0.000 0.627 771 A CB -1.382 17.616 19.000 -0.002 0.000 0.818 771 A HN 0.509 nan 8.150 nan 0.000 0.445 772 T N -0.509 114.044 114.554 -0.003 0.000 2.622 772 T HA -0.102 4.248 4.350 0.001 0.000 0.266 772 T C 2.036 176.734 174.700 -0.004 0.000 1.047 772 T CA 2.506 64.604 62.100 -0.003 0.000 1.159 772 T CB -0.534 68.332 68.868 -0.003 0.000 0.863 772 T HN 0.607 nan 8.240 nan 0.000 0.422 773 A N 0.480 123.297 122.820 -0.005 0.000 1.902 773 A HA -0.009 4.311 4.320 0.001 0.000 0.217 773 A C 2.605 180.185 177.584 -0.006 0.000 1.181 773 A CA 1.879 53.912 52.037 -0.006 0.000 0.623 773 A CB -1.102 17.894 19.000 -0.007 0.000 0.818 773 A HN 0.460 nan 8.150 nan 0.000 0.443 774 V N -0.391 119.520 119.914 -0.005 0.000 2.380 774 V HA -0.251 3.870 4.120 0.001 0.000 0.251 774 V C 2.697 178.789 176.094 -0.003 0.000 1.063 774 V CA 2.513 64.810 62.300 -0.004 0.000 1.055 774 V CB -1.081 30.739 31.823 -0.004 0.000 0.657 774 V HN 0.620 nan 8.190 nan 0.000 0.455 775 T N -1.495 113.058 114.554 -0.003 0.000 2.896 775 T HA -0.167 4.184 4.350 0.001 0.000 0.263 775 T C 1.943 176.642 174.700 -0.002 0.000 1.050 775 T CA 1.196 63.295 62.100 -0.002 0.000 1.140 775 T CB -0.106 68.761 68.868 -0.001 0.000 0.877 775 T HN 0.386 nan 8.240 nan 0.000 0.457 776 Q N 0.605 120.403 119.800 -0.004 0.000 2.167 776 Q HA 0.149 4.490 4.340 0.001 0.000 0.202 776 Q C 2.189 178.186 176.000 -0.006 0.000 0.970 776 Q CA 1.290 57.090 55.803 -0.005 0.000 0.855 776 Q CB -0.211 28.523 28.738 -0.007 0.000 0.911 776 Q HN 0.517 nan 8.270 nan 0.000 0.438 777 A N 0.012 122.828 122.820 -0.006 0.000 2.132 777 A HA 0.012 4.332 4.320 0.001 0.000 0.213 777 A C 1.697 179.279 177.584 -0.004 0.000 1.154 777 A CA 0.293 52.326 52.037 -0.007 0.000 0.753 777 A CB -0.405 18.590 19.000 -0.009 0.000 0.826 777 A HN 0.440 nan 8.150 nan 0.000 0.469 778 L N -0.282 120.941 121.223 -0.001 0.000 2.141 778 L HA -0.130 4.211 4.340 0.001 0.000 0.209 778 L C 1.536 178.409 176.870 0.005 0.000 1.094 778 L CA 2.008 56.849 54.840 0.001 0.000 0.763 778 L CB -1.071 40.989 42.059 0.002 0.000 0.908 778 L HN 0.294 nan 8.230 nan 0.000 0.437 779 N N 1.150 119.853 118.700 0.005 0.000 2.062 779 N HA -0.215 4.526 4.740 0.001 0.000 0.191 779 N C 1.734 177.251 175.510 0.012 0.000 1.042 779 N CA 1.809 54.865 53.050 0.009 0.000 0.845 779 N CB -0.153 38.338 38.487 0.006 0.000 1.024 779 N HN 0.595 nan 8.380 nan 0.000 0.424 780 E N 1.287 121.488 120.200 0.003 0.000 2.268 780 E HA -0.036 4.315 4.350 0.001 0.000 0.195 780 E C 1.681 178.283 176.600 0.003 0.000 0.995 780 E CA 0.699 57.098 56.400 -0.003 0.000 0.836 780 E CB -0.495 29.193 29.700 -0.020 0.000 0.763 780 E HN 0.243 nan 8.360 nan 0.000 0.491 781 L N 0.314 121.540 121.223 0.005 0.000 2.549 781 L HA 0.011 4.351 4.340 0.001 0.000 0.229 781 L C 0.762 177.646 176.870 0.022 0.000 1.158 781 L CA 0.367 55.212 54.840 0.008 0.000 0.842 781 L CB -0.514 41.547 42.059 0.004 0.000 0.952 781 L HN 0.291 nan 8.230 nan 0.000 0.452 782 L N 0.000 121.243 121.223 0.033 0.000 2.949 782 L HA 0.000 4.340 4.340 0.001 0.000 0.249 782 L CA 0.000 54.870 54.840 0.051 0.000 0.813 782 L CB 0.000 42.085 42.059 0.044 0.000 0.961 782 L HN 0.000 nan 8.230 nan 0.000 0.502