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 3ky2_1_B DATA FIRST_RESID 460 DATA SEQUENCE VSEYELPEDP RWELPRDRLV LGKPLGEGXX GQVVLAEAIG LDKDKPNRVT DATA SEQUENCE KVAVKMLKSD ATEKDLSDLI SEMEMMKMIG KHKNIINLLG ACTQDGPLYV DATA SEQUENCE IVEYASKGNL REYLQARRXX XXXXXXXXXX XXXXQLSSKD LVSCAYQVAR DATA SEQUENCE GMEYLASKKC IHRDLAARNV LVTEDNVMKI ADFGLAXXXX XXDYYKKTTN DATA SEQUENCE GRLPVKWMAP EALFDRIYTH QSDVWSFGVL LWEIFTLGGS PYPGVPVEEL DATA SEQUENCE FKLLKEGHRM DKPSNCTNEL YMMMRDCWHA VPSQRPTFKQ LVEDLDRIVA DATA SEQUENCE LTSN 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 460 V HA 0.000 nan 4.120 nan 0.000 0.244 460 V C 0.000 176.133 176.094 0.066 0.000 1.182 460 V CA 0.000 62.350 62.300 0.084 0.000 1.235 460 V CB 0.000 31.907 31.823 0.139 0.000 1.184 461 S N 0.403 116.116 115.700 0.022 0.000 2.500 461 S HA -0.160 4.311 4.470 0.002 0.000 0.239 461 S C 1.703 176.276 174.600 -0.045 0.000 0.989 461 S CA 1.703 59.899 58.200 -0.007 0.000 0.951 461 S CB 0.106 63.295 63.200 -0.018 0.000 0.759 461 S HN 0.876 nan 8.310 nan 0.000 0.523 462 E N -0.468 119.689 120.200 -0.072 0.000 2.216 462 E HA -0.084 4.267 4.350 0.002 0.000 0.192 462 E C 0.857 177.212 176.600 -0.407 0.000 0.988 462 E CA 0.889 57.145 56.400 -0.241 0.000 0.834 462 E CB 0.079 29.603 29.700 -0.293 0.000 0.772 462 E HN 0.636 nan 8.360 nan 0.000 0.479 463 Y N -0.478 119.814 120.300 -0.013 0.000 2.526 463 Y HA 0.364 4.915 4.550 0.002 0.000 0.265 463 Y C 0.145 176.035 175.900 -0.017 0.000 1.092 463 Y CA -0.122 57.969 58.100 -0.014 0.000 1.277 463 Y CB 1.133 39.586 38.460 -0.011 0.000 1.228 463 Y HN -0.078 nan 8.280 nan 0.000 0.507 464 E N 0.323 120.591 120.200 0.113 0.000 2.347 464 E HA 0.383 4.735 4.350 0.002 0.000 0.285 464 E C -2.004 174.613 176.600 0.029 0.000 0.925 464 E CA -0.624 55.811 56.400 0.059 0.000 0.779 464 E CB 1.172 30.911 29.700 0.065 0.000 1.233 464 E HN -0.082 nan 8.360 nan 0.000 0.414 465 L N 4.799 126.027 121.223 0.008 0.000 2.375 465 L HA 0.444 4.785 4.340 0.002 0.000 0.271 465 L C -1.999 174.877 176.870 0.010 0.000 1.107 465 L CA -1.694 53.147 54.840 0.002 0.000 0.806 465 L CB 0.423 42.475 42.059 -0.012 0.000 1.146 465 L HN 0.480 nan 8.230 nan 0.000 0.447 466 P HA 0.051 nan 4.420 nan 0.000 0.267 466 P C -0.785 176.530 177.300 0.024 0.000 1.205 466 P CA -0.252 62.859 63.100 0.018 0.000 0.765 466 P CB 0.458 32.169 31.700 0.018 0.000 0.828 467 E N 1.634 121.850 120.200 0.027 0.000 2.390 467 E HA 0.203 4.554 4.350 0.002 0.000 0.261 467 E C -0.383 176.247 176.600 0.051 0.000 1.076 467 E CA 0.113 56.533 56.400 0.035 0.000 0.905 467 E CB 0.311 30.027 29.700 0.028 0.000 0.984 467 E HN 0.415 nan 8.360 nan 0.000 0.427 468 D N 1.890 122.332 120.400 0.071 0.000 2.584 468 D HA 0.187 4.828 4.640 0.002 0.000 0.238 468 D C -2.305 174.061 176.300 0.109 0.000 1.302 468 D CA -1.534 52.529 54.000 0.106 0.000 0.884 468 D CB 0.985 41.877 40.800 0.153 0.000 1.456 468 D HN 0.034 nan 8.370 nan 0.000 0.528 469 P HA -0.198 nan 4.420 nan 0.000 0.217 469 P C 1.260 178.559 177.300 -0.001 0.000 1.151 469 P CA 1.147 64.264 63.100 0.029 0.000 0.849 469 P CB 0.247 31.953 31.700 0.010 0.000 0.787 470 R N -1.961 118.527 120.500 -0.020 0.000 2.119 470 R HA -0.175 4.166 4.340 0.002 0.000 0.246 470 R C 1.709 177.800 176.300 -0.347 0.000 1.146 470 R CA 1.911 57.894 56.100 -0.196 0.000 0.962 470 R CB -0.762 29.421 30.300 -0.195 0.000 0.863 470 R HN 0.374 nan 8.270 nan 0.000 0.442 471 W N -0.008 121.303 121.300 0.017 0.000 2.998 471 W HA 0.205 4.866 4.660 0.001 0.000 0.336 471 W C 0.214 176.744 176.519 0.019 0.000 1.112 471 W CA -0.794 56.564 57.345 0.020 0.000 1.682 471 W CB 0.270 29.744 29.460 0.023 0.000 1.065 471 W HN -0.121 nan 8.180 nan 0.000 0.570 472 E N 1.933 122.242 120.200 0.182 0.000 2.465 472 E HA 0.183 4.534 4.350 0.002 0.000 0.260 472 E C -0.975 175.677 176.600 0.087 0.000 0.980 472 E CA 0.301 56.771 56.400 0.117 0.000 0.927 472 E CB 0.359 30.103 29.700 0.073 0.000 0.934 472 E HN -0.012 nan 8.360 nan 0.000 0.459 473 L N 6.670 127.944 121.223 0.086 0.000 2.409 473 L HA 0.528 4.869 4.340 0.002 0.000 0.272 473 L C -2.572 174.331 176.870 0.056 0.000 0.980 473 L CA -2.150 52.733 54.840 0.071 0.000 0.826 473 L CB 1.978 44.093 42.059 0.093 0.000 1.268 473 L HN 0.473 nan 8.230 nan 0.000 0.407 474 P HA 0.191 nan 4.420 nan 0.000 0.263 474 P C 0.085 177.411 177.300 0.043 0.000 1.195 474 P CA 0.085 63.204 63.100 0.032 0.000 0.762 474 P CB 0.533 32.247 31.700 0.023 0.000 0.799 475 R N 2.720 123.243 120.500 0.039 0.000 2.127 475 R HA -0.159 4.183 4.340 0.002 0.000 0.238 475 R C 1.598 177.933 176.300 0.058 0.000 1.134 475 R CA 1.749 57.886 56.100 0.061 0.000 0.975 475 R CB -0.512 29.810 30.300 0.038 0.000 0.865 475 R HN 0.648 nan 8.270 nan 0.000 0.447 476 D N 0.495 120.917 120.400 0.037 0.000 2.263 476 D HA -0.199 4.442 4.640 0.002 0.000 0.208 476 D C 1.325 177.642 176.300 0.029 0.000 0.971 476 D CA 0.937 54.955 54.000 0.030 0.000 0.867 476 D CB -0.224 40.588 40.800 0.020 0.000 0.929 476 D HN 0.210 nan 8.370 nan 0.000 0.492 477 R N -0.504 120.015 120.500 0.033 0.000 2.320 477 R HA 0.215 4.556 4.340 0.002 0.000 0.211 477 R C -0.114 176.206 176.300 0.033 0.000 0.931 477 R CA -0.301 55.816 56.100 0.028 0.000 1.071 477 R CB 0.251 30.568 30.300 0.027 0.000 1.025 477 R HN 0.136 nan 8.270 nan 0.000 0.495 478 L N 0.476 121.726 121.223 0.044 0.000 2.356 478 L HA 0.361 4.702 4.340 0.002 0.000 0.277 478 L C -1.083 175.805 176.870 0.030 0.000 0.996 478 L CA -0.715 54.151 54.840 0.043 0.000 0.822 478 L CB 2.156 44.262 42.059 0.079 0.000 1.256 478 L HN -0.300 nan 8.230 nan 0.000 0.413 479 V N 6.361 126.276 119.914 0.001 0.000 2.350 479 V HA 0.379 4.500 4.120 0.002 0.000 0.285 479 V C 0.245 176.314 176.094 -0.041 0.000 1.014 479 V CA -0.683 61.611 62.300 -0.010 0.000 0.831 479 V CB 1.250 33.065 31.823 -0.013 0.000 1.000 479 V HN 0.627 nan 8.190 nan 0.000 0.433 480 L N 4.241 125.434 121.223 -0.050 0.000 2.456 480 L HA 0.481 4.822 4.340 0.002 0.000 0.272 480 L C 1.171 177.994 176.870 -0.077 0.000 1.189 480 L CA 0.638 55.422 54.840 -0.093 0.000 0.846 480 L CB 0.340 42.331 42.059 -0.113 0.000 1.111 480 L HN 0.776 nan 8.230 nan 0.000 0.475 481 G N 2.095 110.838 108.800 -0.095 0.000 3.135 481 G HA2 0.387 4.348 3.960 0.002 0.000 0.159 481 G HA3 0.387 4.348 3.960 0.002 0.000 0.159 481 G C -0.962 173.893 174.900 -0.075 0.000 1.244 481 G CA -0.715 44.336 45.100 -0.082 0.000 0.965 481 G HN 0.632 nan 8.290 nan 0.000 0.599 482 K N 0.427 120.786 120.400 -0.067 0.000 2.295 482 K HA 0.374 4.695 4.320 0.002 0.000 0.270 482 K C -2.692 173.878 176.600 -0.050 0.000 1.011 482 K CA -1.042 55.216 56.287 -0.049 0.000 0.953 482 K CB 0.989 33.468 32.500 -0.035 0.000 0.956 482 K HN 0.005 nan 8.250 nan 0.000 0.477 483 P HA -0.040 nan 4.420 nan 0.000 0.267 483 P C -0.249 177.043 177.300 -0.013 0.000 1.200 483 P CA 0.041 63.123 63.100 -0.030 0.000 0.772 483 P CB 0.437 32.124 31.700 -0.022 0.000 0.855 484 L N 1.215 122.435 121.223 -0.005 0.000 2.766 484 L HA 0.432 4.773 4.340 0.002 0.000 0.242 484 L C 0.941 177.823 176.870 0.021 0.000 1.136 484 L CA 0.133 54.988 54.840 0.025 0.000 0.933 484 L CB -0.065 42.025 42.059 0.051 0.000 1.241 484 L HN 0.667 nan 8.230 nan 0.000 0.522 485 G N 0.440 109.243 108.800 0.005 0.000 2.334 485 G HA2 0.005 3.966 3.960 0.002 0.000 0.566 485 G HA3 0.005 3.966 3.960 0.002 0.000 0.566 485 G C -1.712 173.185 174.900 -0.006 0.000 1.413 485 G CA -0.768 44.334 45.100 0.003 0.000 0.993 485 G HN -0.036 nan 8.290 nan 0.000 0.642 486 E N -0.707 119.490 120.200 -0.006 0.000 2.317 486 E HA 0.762 5.113 4.350 0.002 0.000 0.270 486 E C 0.091 176.684 176.600 -0.011 0.000 0.885 486 E CA -0.310 56.084 56.400 -0.010 0.000 0.760 486 E CB 2.136 31.831 29.700 -0.008 0.000 1.227 486 E HN 1.579 nan 8.360 nan 0.000 0.434 491 Q N 1.548 121.336 119.800 -0.020 0.000 2.305 491 Q HA 0.705 5.046 4.340 0.002 0.000 0.271 491 Q C -1.556 174.424 176.000 -0.034 0.000 1.046 491 Q CA -0.753 55.036 55.803 -0.023 0.000 0.798 491 Q CB 2.897 31.623 28.738 -0.018 0.000 1.286 491 Q HN 0.449 nan 8.270 nan 0.000 0.435 492 V N 3.899 123.792 119.914 -0.034 0.000 2.555 492 V HA 0.684 4.805 4.120 0.002 0.000 0.302 492 V C -0.413 175.652 176.094 -0.048 0.000 1.038 492 V CA -0.655 61.620 62.300 -0.040 0.000 0.887 492 V CB 1.663 33.475 31.823 -0.018 0.000 0.991 492 V HN 0.642 nan 8.190 nan 0.000 0.434 493 V N 2.882 122.749 119.914 -0.078 0.000 2.841 493 V HA 0.740 4.861 4.120 0.002 0.000 0.310 493 V C -0.696 175.336 176.094 -0.103 0.000 1.090 493 V CA -1.010 61.237 62.300 -0.089 0.000 0.930 493 V CB 1.778 33.529 31.823 -0.121 0.000 1.014 493 V HN 0.692 nan 8.190 nan 0.000 0.425 494 L N 3.511 124.669 121.223 -0.109 0.000 2.473 494 L HA 0.860 5.201 4.340 0.002 0.000 0.268 494 L C 0.350 177.118 176.870 -0.171 0.000 1.215 494 L CA 1.506 56.239 54.840 -0.179 0.000 0.823 494 L CB 0.864 42.782 42.059 -0.234 0.000 1.099 494 L HN 1.499 nan 8.230 nan 0.000 0.483 495 A N 3.046 125.754 122.820 -0.188 0.000 2.511 495 A HA 0.689 5.010 4.320 0.002 0.000 0.293 495 A C -1.572 175.941 177.584 -0.119 0.000 1.098 495 A CA -0.727 51.228 52.037 -0.136 0.000 0.643 495 A CB 0.857 19.786 19.000 -0.119 0.000 1.302 495 A HN 0.645 nan 8.150 nan 0.000 0.446 496 E N -0.373 119.782 120.200 -0.075 0.000 2.256 496 E HA 0.597 4.949 4.350 0.002 0.000 0.268 496 E C -0.629 175.959 176.600 -0.020 0.000 0.877 496 E CA -0.693 55.677 56.400 -0.050 0.000 0.757 496 E CB 2.285 31.957 29.700 -0.046 0.000 1.183 496 E HN 1.000 nan 8.360 nan 0.000 0.418 497 A N 3.524 126.342 122.820 -0.004 0.000 2.356 497 A HA 0.732 5.053 4.320 0.002 0.000 0.323 497 A C -0.649 176.944 177.584 0.015 0.000 1.119 497 A CA -0.640 51.406 52.037 0.015 0.000 0.790 497 A CB 0.795 19.814 19.000 0.031 0.000 1.273 497 A HN 0.603 nan 8.150 nan 0.000 0.452 498 I N 1.271 121.852 120.570 0.017 0.000 2.378 498 I HA 0.508 4.679 4.170 0.002 0.000 0.291 498 I C 1.034 177.159 176.117 0.015 0.000 0.992 498 I CA 0.021 61.328 61.300 0.013 0.000 1.154 498 I CB 1.653 39.659 38.000 0.010 0.000 1.315 498 I HN 1.088 nan 8.210 nan 0.000 0.448 499 G N 5.400 114.207 108.800 0.011 0.000 2.289 499 G HA2 -0.235 3.726 3.960 0.002 0.000 0.280 499 G HA3 -0.235 3.726 3.960 0.002 0.000 0.280 499 G C 0.554 175.459 174.900 0.008 0.000 1.089 499 G CA -0.128 44.976 45.100 0.007 0.000 0.939 499 G HN 0.662 nan 8.290 nan 0.000 0.499 500 L N -0.949 120.285 121.223 0.018 0.000 2.201 500 L HA 0.101 4.442 4.340 0.002 0.000 0.212 500 L C 0.800 177.669 176.870 -0.002 0.000 1.105 500 L CA 1.041 55.897 54.840 0.026 0.000 0.775 500 L CB -0.080 42.008 42.059 0.049 0.000 0.913 500 L HN 0.287 nan 8.230 nan 0.000 0.440 501 D N -0.876 119.519 120.400 -0.009 0.000 2.256 501 D HA 0.199 4.840 4.640 0.002 0.000 0.246 501 D C 0.935 177.215 176.300 -0.033 0.000 1.042 501 D CA 0.091 54.073 54.000 -0.030 0.000 0.841 501 D CB 1.837 42.626 40.800 -0.019 0.000 1.223 501 D HN -0.158 nan 8.370 nan 0.000 0.470 502 K N 2.169 122.540 120.400 -0.049 0.000 2.152 502 K HA -0.172 4.149 4.320 0.002 0.000 0.206 502 K C 1.218 177.800 176.600 -0.030 0.000 1.048 502 K CA 1.957 58.219 56.287 -0.042 0.000 0.933 502 K CB -0.824 31.644 32.500 -0.054 0.000 0.721 502 K HN 0.684 nan 8.250 nan 0.000 0.447 503 D N -0.144 120.239 120.400 -0.028 0.000 2.178 503 D HA -0.116 4.525 4.640 0.002 0.000 0.202 503 D C 0.161 176.452 176.300 -0.014 0.000 0.974 503 D CA 0.769 54.757 54.000 -0.021 0.000 0.841 503 D CB 0.124 40.912 40.800 -0.020 0.000 0.953 503 D HN 0.251 nan 8.370 nan 0.000 0.478 504 K N 1.356 121.748 120.400 -0.013 0.000 2.606 504 K HA 0.230 4.551 4.320 0.002 0.000 0.196 504 K C -1.851 174.745 176.600 -0.006 0.000 1.048 504 K CA -1.683 54.600 56.287 -0.007 0.000 1.017 504 K CB 2.095 34.593 32.500 -0.003 0.000 1.413 504 K HN 0.097 nan 8.250 nan 0.000 0.568 505 P HA -0.077 nan 4.420 nan 0.000 0.222 505 P C 0.260 177.559 177.300 -0.001 0.000 1.153 505 P CA 0.876 63.973 63.100 -0.005 0.000 0.798 505 P CB 0.481 32.177 31.700 -0.007 0.000 0.796 506 N N -0.355 118.344 118.700 -0.001 0.000 2.322 506 N HA 0.022 4.763 4.740 0.002 0.000 0.194 506 N C 0.819 176.330 175.510 0.002 0.000 1.126 506 N CA 0.057 53.108 53.050 0.001 0.000 0.845 506 N CB -0.001 38.486 38.487 -0.000 0.000 0.976 506 N HN 0.243 nan 8.380 nan 0.000 0.475 507 R N 1.044 121.546 120.500 0.003 0.000 2.308 507 R HA 0.304 4.645 4.340 0.002 0.000 0.305 507 R C -0.731 175.573 176.300 0.007 0.000 1.053 507 R CA -0.258 55.845 56.100 0.005 0.000 0.957 507 R CB 1.002 31.305 30.300 0.006 0.000 1.022 507 R HN -0.183 nan 8.270 nan 0.000 0.461 508 V N 4.679 124.597 119.914 0.007 0.000 2.427 508 V HA 0.463 4.584 4.120 0.002 0.000 0.286 508 V C -0.909 175.190 176.094 0.009 0.000 1.034 508 V CA 0.069 62.372 62.300 0.006 0.000 0.893 508 V CB 1.833 33.656 31.823 0.001 0.000 0.982 508 V HN 0.947 nan 8.190 nan 0.000 0.452 509 T N 6.527 121.088 114.554 0.011 0.000 2.893 509 T HA 0.439 4.790 4.350 0.002 0.000 0.291 509 T C -0.713 173.989 174.700 0.004 0.000 1.028 509 T CA -0.728 61.383 62.100 0.018 0.000 0.995 509 T CB 1.569 70.457 68.868 0.033 0.000 1.051 509 T HN 0.548 nan 8.240 nan 0.000 0.470 510 K N 3.028 123.432 120.400 0.006 0.000 2.312 510 K HA 0.502 4.823 4.320 0.002 0.000 0.287 510 K C -0.083 176.512 176.600 -0.008 0.000 1.062 510 K CA -0.150 56.105 56.287 -0.053 0.000 0.934 510 K CB 0.563 33.023 32.500 -0.067 0.000 1.027 510 K HN 0.585 nan 8.250 nan 0.000 0.478 511 V N -0.661 119.217 119.914 -0.060 0.000 3.158 511 V HA 0.884 5.005 4.120 0.002 0.000 0.311 511 V C -0.816 175.264 176.094 -0.023 0.000 1.181 511 V CA -1.299 61.013 62.300 0.021 0.000 1.054 511 V CB 1.882 33.725 31.823 0.034 0.000 1.085 511 V HN 0.609 nan 8.190 nan 0.000 0.446 512 A N 0.930 123.781 122.820 0.053 0.000 2.303 512 A HA 0.829 5.151 4.320 0.002 0.000 0.320 512 A C -0.682 176.895 177.584 -0.012 0.000 1.192 512 A CA -0.634 51.422 52.037 0.032 0.000 0.821 512 A CB 1.291 20.358 19.000 0.111 0.000 1.188 512 A HN 1.318 nan 8.150 nan 0.000 0.492 513 V N 3.660 123.533 119.914 -0.068 0.000 2.370 513 V HA 0.283 4.404 4.120 0.002 0.000 0.283 513 V C 0.072 176.105 176.094 -0.102 0.000 1.023 513 V CA -0.548 61.687 62.300 -0.107 0.000 0.857 513 V CB 1.260 32.936 31.823 -0.244 0.000 0.985 513 V HN 0.846 nan 8.190 nan 0.000 0.443 514 K N 6.969 127.338 120.400 -0.053 0.000 2.211 514 K HA 0.761 5.082 4.320 0.002 0.000 0.275 514 K C -0.478 176.124 176.600 0.004 0.000 1.024 514 K CA -0.271 55.994 56.287 -0.036 0.000 0.887 514 K CB 1.442 33.920 32.500 -0.036 0.000 1.084 514 K HN 0.808 nan 8.250 nan 0.000 0.463 515 M N 1.162 120.765 119.600 0.005 0.000 2.569 515 M HA 0.437 4.918 4.480 0.002 0.000 0.279 515 M C -1.165 175.161 176.300 0.043 0.000 1.253 515 M CA -1.097 54.252 55.300 0.081 0.000 0.867 515 M CB 1.157 33.832 32.600 0.125 0.000 1.727 515 M HN 0.263 nan 8.290 nan 0.000 0.467 516 L N 1.625 122.879 121.223 0.053 0.000 2.466 516 L HA 0.452 4.793 4.340 0.002 0.000 0.257 516 L C 0.283 177.167 176.870 0.024 0.000 1.189 516 L CA -0.491 54.361 54.840 0.021 0.000 0.813 516 L CB 0.543 42.607 42.059 0.009 0.000 1.118 516 L HN 0.716 nan 8.230 nan 0.000 0.471 517 K N -0.332 120.073 120.400 0.008 0.000 2.109 517 K HA 0.184 4.505 4.320 0.002 0.000 0.243 517 K C 1.034 177.637 176.600 0.005 0.000 1.006 517 K CA -0.202 56.089 56.287 0.007 0.000 0.917 517 K CB 1.281 33.781 32.500 -0.001 0.000 1.081 517 K HN 0.672 nan 8.250 nan 0.000 0.468 518 S N 0.028 115.731 115.700 0.006 0.000 2.469 518 S HA -0.145 4.326 4.470 0.002 0.000 0.238 518 S C 1.116 175.713 174.600 -0.004 0.000 0.998 518 S CA 1.496 59.697 58.200 0.002 0.000 0.957 518 S CB -0.293 62.909 63.200 0.004 0.000 0.764 518 S HN 0.761 nan 8.310 nan 0.000 0.514 519 D N 1.717 122.114 120.400 -0.005 0.000 2.350 519 D HA 0.250 4.891 4.640 0.002 0.000 0.213 519 D C 0.786 177.078 176.300 -0.013 0.000 1.031 519 D CA 0.345 54.340 54.000 -0.009 0.000 0.861 519 D CB -0.463 40.333 40.800 -0.007 0.000 0.926 519 D HN 0.491 nan 8.370 nan 0.000 0.520 520 A N 0.988 123.800 122.820 -0.013 0.000 2.555 520 A HA 0.408 4.729 4.320 0.002 0.000 0.233 520 A C 0.898 178.467 177.584 -0.024 0.000 1.060 520 A CA 0.525 52.552 52.037 -0.018 0.000 0.759 520 A CB -0.009 18.981 19.000 -0.017 0.000 0.995 520 A HN 0.420 nan 8.150 nan 0.000 0.506 521 T N -1.253 113.285 114.554 -0.027 0.000 2.844 521 T HA 0.468 4.819 4.350 0.002 0.000 0.274 521 T C 0.804 175.480 174.700 -0.040 0.000 0.991 521 T CA -0.261 61.820 62.100 -0.033 0.000 0.983 521 T CB 0.670 69.521 68.868 -0.028 0.000 1.310 521 T HN 0.547 nan 8.240 nan 0.000 0.596 522 E N 0.298 120.471 120.200 -0.045 0.000 2.058 522 E HA -0.166 4.186 4.350 0.002 0.000 0.194 522 E C 1.914 178.489 176.600 -0.041 0.000 0.997 522 E CA 1.390 57.760 56.400 -0.050 0.000 0.801 522 E CB -0.360 29.310 29.700 -0.050 0.000 0.746 522 E HN 0.609 nan 8.360 nan 0.000 0.450 523 K N 1.570 121.949 120.400 -0.035 0.000 2.032 523 K HA -0.175 4.146 4.320 0.002 0.000 0.209 523 K C 1.518 178.097 176.600 -0.035 0.000 1.048 523 K CA 1.990 58.258 56.287 -0.032 0.000 0.927 523 K CB -0.445 32.039 32.500 -0.027 0.000 0.712 523 K HN -0.025 nan 8.250 nan 0.000 0.441 524 D N -0.029 120.351 120.400 -0.033 0.000 2.116 524 D HA -0.183 4.459 4.640 0.002 0.000 0.193 524 D C 1.722 178.000 176.300 -0.037 0.000 0.998 524 D CA 1.408 55.388 54.000 -0.034 0.000 0.836 524 D CB -0.266 40.517 40.800 -0.029 0.000 0.951 524 D HN 0.194 nan 8.370 nan 0.000 0.449 525 L N 0.549 121.749 121.223 -0.038 0.000 2.042 525 L HA -0.154 4.187 4.340 0.002 0.000 0.210 525 L C 1.964 178.809 176.870 -0.042 0.000 1.076 525 L CA 1.700 56.516 54.840 -0.039 0.000 0.749 525 L CB -0.707 41.325 42.059 -0.045 0.000 0.893 525 L HN -0.104 nan 8.230 nan 0.000 0.432 526 S N -0.079 115.596 115.700 -0.041 0.000 2.370 526 S HA -0.191 4.281 4.470 0.002 0.000 0.226 526 S C 1.582 176.154 174.600 -0.048 0.000 1.033 526 S CA 1.416 59.592 58.200 -0.041 0.000 1.011 526 S CB -0.590 62.588 63.200 -0.037 0.000 0.852 526 S HN 0.574 nan 8.310 nan 0.000 0.457 527 D N 1.224 121.594 120.400 -0.050 0.000 2.117 527 D HA -0.056 4.585 4.640 0.002 0.000 0.197 527 D C 1.914 178.172 176.300 -0.070 0.000 0.987 527 D CA 0.613 54.577 54.000 -0.060 0.000 0.829 527 D CB -0.491 40.274 40.800 -0.059 0.000 0.961 527 D HN 0.221 nan 8.370 nan 0.000 0.460 528 L N 0.919 122.106 121.223 -0.061 0.000 2.083 528 L HA -0.071 4.270 4.340 0.002 0.000 0.209 528 L C 2.081 178.908 176.870 -0.071 0.000 1.083 528 L CA 1.244 56.045 54.840 -0.064 0.000 0.752 528 L CB -0.362 41.671 42.059 -0.043 0.000 0.899 528 L HN -0.013 nan 8.230 nan 0.000 0.433 529 I N -1.756 118.778 120.570 -0.061 0.000 2.439 529 I HA -0.205 3.966 4.170 0.002 0.000 0.251 529 I C 2.537 178.610 176.117 -0.074 0.000 1.139 529 I CA 1.126 62.389 61.300 -0.062 0.000 1.438 529 I CB -0.330 37.642 38.000 -0.047 0.000 1.085 529 I HN 0.266 nan 8.210 nan 0.000 0.427 530 S N 0.495 116.151 115.700 -0.073 0.000 2.368 530 S HA -0.239 4.232 4.470 0.002 0.000 0.224 530 S C 2.025 176.564 174.600 -0.103 0.000 1.029 530 S CA 1.638 59.792 58.200 -0.076 0.000 0.988 530 S CB -0.163 62.996 63.200 -0.068 0.000 0.838 530 S HN 0.473 nan 8.310 nan 0.000 0.462 531 E N 0.168 120.293 120.200 -0.124 0.000 2.106 531 E HA -0.166 4.185 4.350 0.002 0.000 0.192 531 E C 2.142 178.630 176.600 -0.187 0.000 0.984 531 E CA 1.139 57.436 56.400 -0.171 0.000 0.806 531 E CB -0.260 29.327 29.700 -0.188 0.000 0.750 531 E HN 0.628 nan 8.360 nan 0.000 0.458 532 M N 0.486 119.988 119.600 -0.163 0.000 2.132 532 M HA -0.157 4.324 4.480 0.002 0.000 0.263 532 M C 1.737 177.913 176.300 -0.206 0.000 1.065 532 M CA 1.479 56.663 55.300 -0.193 0.000 1.122 532 M CB 0.090 32.596 32.600 -0.157 0.000 1.365 532 M HN -0.007 nan 8.290 nan 0.000 0.411 533 E N 0.278 120.391 120.200 -0.146 0.000 2.110 533 E HA -0.227 4.124 4.350 0.002 0.000 0.193 533 E C 1.816 178.356 176.600 -0.100 0.000 0.988 533 E CA 1.446 57.777 56.400 -0.116 0.000 0.804 533 E CB -0.582 29.076 29.700 -0.071 0.000 0.745 533 E HN 0.554 nan 8.360 nan 0.000 0.458 534 M N 0.267 119.807 119.600 -0.100 0.000 2.065 534 M HA -0.140 4.341 4.480 0.002 0.000 0.259 534 M C 2.158 178.435 176.300 -0.039 0.000 1.069 534 M CA 1.579 56.839 55.300 -0.066 0.000 1.110 534 M CB -0.273 32.271 32.600 -0.094 0.000 1.328 534 M HN 0.012 nan 8.290 nan 0.000 0.405 535 M N -0.502 119.040 119.600 -0.097 0.000 2.149 535 M HA -0.249 4.232 4.480 0.002 0.000 0.261 535 M C 1.970 178.234 176.300 -0.061 0.000 1.064 535 M CA 1.730 57.006 55.300 -0.040 0.000 1.102 535 M CB -0.517 31.991 32.600 -0.154 0.000 1.369 535 M HN 0.251 nan 8.290 nan 0.000 0.408 536 K N -0.192 120.106 120.400 -0.170 0.000 2.097 536 K HA -0.108 4.214 4.320 0.002 0.000 0.205 536 K C 2.079 178.705 176.600 0.044 0.000 1.050 536 K CA 1.109 57.328 56.287 -0.114 0.000 0.938 536 K CB -0.232 32.173 32.500 -0.157 0.000 0.718 536 K HN 0.321 nan 8.250 nan 0.000 0.442 537 M N 1.170 120.784 119.600 0.023 0.000 2.200 537 M HA -0.071 4.410 4.480 0.002 0.000 0.265 537 M C 1.839 178.171 176.300 0.054 0.000 1.066 537 M CA 1.567 56.892 55.300 0.042 0.000 1.127 537 M CB -0.160 32.451 32.600 0.018 0.000 1.379 537 M HN 0.103 nan 8.290 nan 0.000 0.420 538 I N 0.336 120.949 120.570 0.072 0.000 2.252 538 I HA -0.030 4.141 4.170 0.002 0.000 0.245 538 I C 1.383 177.590 176.117 0.150 0.000 1.102 538 I CA 0.841 62.180 61.300 0.065 0.000 1.385 538 I CB -0.735 37.356 38.000 0.152 0.000 1.064 538 I HN 0.526 nan 8.210 nan 0.000 0.414 539 G N 1.264 110.201 108.800 0.229 0.000 2.655 539 G HA2 -0.163 3.798 3.960 0.002 0.000 0.680 539 G HA3 -0.163 3.798 3.960 0.002 0.000 0.680 539 G C -0.542 174.568 174.900 0.350 0.000 1.302 539 G CA -0.681 44.606 45.100 0.311 0.000 0.872 539 G HN 0.146 nan 8.290 nan 0.000 0.540 540 K N 0.327 120.877 120.400 0.251 0.000 2.098 540 K HA 0.604 4.925 4.320 0.002 0.000 0.261 540 K C -0.719 175.798 176.600 -0.138 0.000 0.987 540 K CA -0.514 55.840 56.287 0.113 0.000 0.916 540 K CB 1.061 33.630 32.500 0.114 0.000 1.039 540 K HN 0.942 nan 8.250 nan 0.000 0.455 541 H N 2.444 121.332 119.070 -0.304 0.000 3.123 541 H HA 0.060 4.617 4.556 0.002 0.000 0.346 541 H C 0.013 175.182 175.328 -0.265 0.000 1.138 541 H CA -0.279 55.467 56.048 -0.503 0.000 1.273 541 H CB 1.652 30.834 29.762 -0.966 0.000 1.926 541 H HN 0.788 nan 8.280 nan 0.000 0.524 542 K N 2.884 122.939 120.400 -0.575 0.000 2.160 542 K HA -0.125 4.196 4.320 0.002 0.000 0.206 542 K C 0.151 176.705 176.600 -0.077 0.000 1.047 542 K CA 1.821 57.939 56.287 -0.281 0.000 0.930 542 K CB 0.080 32.383 32.500 -0.328 0.000 0.720 542 K HN 0.514 nan 8.250 nan 0.000 0.450 543 N N 0.681 119.463 118.700 0.137 0.000 2.327 543 N HA 0.173 4.914 4.740 0.002 0.000 0.231 543 N C -0.726 174.799 175.510 0.026 0.000 1.130 543 N CA -0.156 52.957 53.050 0.104 0.000 0.845 543 N CB 0.267 38.816 38.487 0.103 0.000 1.073 543 N HN 0.248 nan 8.380 nan 0.000 0.496 544 I N -4.006 116.578 120.570 0.024 0.000 2.913 544 I HA 0.431 4.602 4.170 0.002 0.000 0.302 544 I C -0.931 175.244 176.117 0.096 0.000 1.246 544 I CA -1.171 60.113 61.300 -0.027 0.000 1.010 544 I CB 1.547 39.374 38.000 -0.289 0.000 1.259 544 I HN -0.263 nan 8.210 nan 0.000 0.434 545 I N 4.469 125.174 120.570 0.224 0.000 2.576 545 I HA 0.103 4.274 4.170 0.002 0.000 0.288 545 I C 0.169 176.445 176.117 0.265 0.000 1.126 545 I CA 0.515 61.940 61.300 0.208 0.000 1.362 545 I CB -1.017 37.095 38.000 0.187 0.000 1.419 545 I HN 0.621 nan 8.210 nan 0.000 0.533 546 N N 5.393 124.196 118.700 0.171 0.000 2.493 546 N HA 0.262 5.003 4.740 0.002 0.000 0.275 546 N C -0.317 175.264 175.510 0.118 0.000 1.186 546 N CA -0.707 52.444 53.050 0.169 0.000 0.978 546 N CB 2.009 40.583 38.487 0.144 0.000 1.184 546 N HN 0.335 nan 8.380 nan 0.000 0.487 547 L N 1.536 122.798 121.223 0.064 0.000 2.380 547 L HA 0.187 4.529 4.340 0.002 0.000 0.273 547 L C 0.648 177.638 176.870 0.199 0.000 1.138 547 L CA 0.407 55.226 54.840 -0.036 0.000 0.832 547 L CB 0.331 42.144 42.059 -0.411 0.000 1.124 547 L HN 0.542 nan 8.230 nan 0.000 0.454 548 L N 4.145 125.506 121.223 0.230 0.000 2.642 548 L HA 0.551 4.892 4.340 0.002 0.000 0.233 548 L C 0.877 177.995 176.870 0.413 0.000 1.077 548 L CA 0.352 55.388 54.840 0.326 0.000 0.879 548 L CB 0.103 42.270 42.059 0.180 0.000 1.151 548 L HN 0.851 nan 8.230 nan 0.000 0.495 549 G N -0.163 108.870 108.800 0.389 0.000 2.323 549 G HA2 0.593 4.554 3.960 0.002 0.000 0.291 549 G HA3 0.593 4.554 3.960 0.002 0.000 0.291 549 G C -2.144 172.892 174.900 0.228 0.000 1.278 549 G CA 0.075 45.412 45.100 0.395 0.000 0.860 549 G HN 0.147 nan 8.290 nan 0.000 0.504 550 A N -1.971 120.968 122.820 0.198 0.000 2.599 550 A HA 0.595 4.916 4.320 0.002 0.000 0.294 550 A C -1.184 176.468 177.584 0.114 0.000 1.055 550 A CA 0.027 52.146 52.037 0.136 0.000 0.683 550 A CB 0.899 19.953 19.000 0.090 0.000 1.278 550 A HN 1.827 nan 8.150 nan 0.000 0.412 551 C N 2.405 121.762 119.300 0.095 0.000 2.317 551 C HA 0.557 5.018 4.460 0.002 0.000 0.306 551 C C 1.582 176.537 174.990 -0.059 0.000 1.087 551 C CA 0.320 59.346 59.018 0.013 0.000 1.529 551 C CB -0.637 27.092 27.740 -0.019 0.000 1.880 551 C HN 0.970 nan 8.230 nan 0.000 0.417 552 T N -1.586 112.952 114.554 -0.027 0.000 3.054 552 T HA 0.135 4.486 4.350 0.002 0.000 0.255 552 T C 0.343 175.015 174.700 -0.046 0.000 1.035 552 T CA 0.259 62.336 62.100 -0.038 0.000 0.941 552 T CB 0.189 69.054 68.868 -0.004 0.000 1.026 552 T HN 0.568 nan 8.240 nan 0.000 0.533 553 Q N 1.737 121.508 119.800 -0.048 0.000 2.309 553 Q HA 0.302 4.643 4.340 0.002 0.000 0.264 553 Q C -0.652 175.313 176.000 -0.058 0.000 1.008 553 Q CA -0.365 55.415 55.803 -0.038 0.000 0.853 553 Q CB 1.319 30.048 28.738 -0.015 0.000 1.314 553 Q HN 0.423 nan 8.270 nan 0.000 0.448 554 D N 1.501 121.875 120.400 -0.044 0.000 2.890 554 D HA -0.163 4.479 4.640 0.002 0.000 0.226 554 D C 0.316 176.570 176.300 -0.078 0.000 1.207 554 D CA 1.501 55.475 54.000 -0.044 0.000 0.764 554 D CB -0.841 39.941 40.800 -0.030 0.000 0.948 554 D HN 0.885 nan 8.370 nan 0.000 0.404 555 G N -0.072 108.669 108.800 -0.099 0.000 2.369 555 G HA2 0.203 4.164 3.960 0.002 0.000 0.295 555 G HA3 0.203 4.164 3.960 0.002 0.000 0.295 555 G C -2.924 171.849 174.900 -0.212 0.000 1.298 555 G CA -1.087 43.923 45.100 -0.149 0.000 0.940 555 G HN 0.088 nan 8.290 nan 0.000 0.536 556 P HA 0.388 nan 4.420 nan 0.000 0.267 556 P C -0.047 177.015 177.300 -0.398 0.000 1.200 556 P CA -0.443 62.502 63.100 -0.258 0.000 0.772 556 P CB 0.540 32.158 31.700 -0.137 0.000 0.855 557 L N 4.254 125.387 121.223 -0.150 0.000 2.361 557 L HA 0.191 4.532 4.340 0.002 0.000 0.278 557 L C -1.202 175.749 176.870 0.134 0.000 1.113 557 L CA 0.006 54.802 54.840 -0.073 0.000 0.849 557 L CB -1.009 41.038 42.059 -0.020 0.000 1.155 557 L HN 0.316 nan 8.230 nan 0.000 0.452 558 Y N 4.967 125.261 120.300 -0.011 0.000 2.345 558 Y HA 0.440 4.991 4.550 0.002 0.000 0.331 558 Y C -0.210 175.683 175.900 -0.012 0.000 0.959 558 Y CA -1.469 56.625 58.100 -0.010 0.000 1.204 558 Y CB 1.755 40.214 38.460 -0.001 0.000 1.135 558 Y HN 0.226 nan 8.280 nan 0.000 0.477 559 V N 6.396 126.386 119.914 0.126 0.000 2.304 559 V HA 0.213 4.334 4.120 0.002 0.000 0.269 559 V C 0.170 176.280 176.094 0.025 0.000 1.036 559 V CA -0.460 61.863 62.300 0.038 0.000 0.840 559 V CB 0.368 32.178 31.823 -0.022 0.000 1.036 559 V HN 0.609 nan 8.190 nan 0.000 0.466 560 I N 6.546 127.146 120.570 0.050 0.000 2.352 560 I HA 0.400 4.571 4.170 0.002 0.000 0.290 560 I C 0.243 176.388 176.117 0.046 0.000 1.036 560 I CA -0.041 61.289 61.300 0.051 0.000 1.336 560 I CB 1.069 39.120 38.000 0.086 0.000 1.407 560 I HN 0.514 nan 8.210 nan 0.000 0.497 561 V N 2.272 122.210 119.914 0.040 0.000 3.164 561 V HA 0.545 4.666 4.120 0.002 0.000 0.313 561 V C -0.195 175.949 176.094 0.084 0.000 1.188 561 V CA -1.067 61.264 62.300 0.050 0.000 1.058 561 V CB 1.569 33.404 31.823 0.019 0.000 1.110 561 V HN 0.634 nan 8.190 nan 0.000 0.453 562 E N 0.512 120.768 120.200 0.093 0.000 2.373 562 E HA 0.222 4.573 4.350 0.002 0.000 0.267 562 E C -1.557 175.122 176.600 0.131 0.000 1.032 562 E CA -0.089 56.375 56.400 0.106 0.000 0.889 562 E CB 0.925 30.674 29.700 0.081 0.000 0.984 562 E HN 0.685 nan 8.360 nan 0.000 0.425 563 Y N 1.233 121.542 120.300 0.015 0.000 2.323 563 Y HA 0.434 4.985 4.550 0.002 0.000 0.331 563 Y C -0.872 175.031 175.900 0.004 0.000 1.092 563 Y CA -1.108 56.996 58.100 0.006 0.000 1.150 563 Y CB 1.129 39.591 38.460 0.003 0.000 1.200 563 Y HN 0.460 nan 8.280 nan 0.000 0.472 564 A N 4.204 126.598 122.820 -0.710 0.000 2.293 564 A HA 0.423 4.744 4.320 0.002 0.000 0.312 564 A C 0.682 177.738 177.584 -0.879 0.000 1.309 564 A CA -0.044 51.626 52.037 -0.610 0.000 0.839 564 A CB 0.075 18.905 19.000 -0.284 0.000 1.155 564 A HN 0.969 nan 8.150 nan 0.000 0.501 565 S N 2.437 117.658 115.700 -0.799 0.000 2.402 565 S HA -0.120 4.351 4.470 0.002 0.000 0.229 565 S C 1.173 175.679 174.600 -0.157 0.000 1.021 565 S CA 1.224 59.163 58.200 -0.435 0.000 0.974 565 S CB -0.274 62.855 63.200 -0.119 0.000 0.800 565 S HN 0.673 nan 8.310 nan 0.000 0.484 566 K N 1.754 122.073 120.400 -0.134 0.000 2.458 566 K HA 0.319 4.640 4.320 0.002 0.000 0.194 566 K C 1.256 177.859 176.600 0.004 0.000 1.024 566 K CA 0.250 56.531 56.287 -0.010 0.000 1.108 566 K CB -0.302 32.216 32.500 0.031 0.000 0.846 566 K HN 0.536 nan 8.250 nan 0.000 0.518 567 G N 2.453 111.216 108.800 -0.062 0.000 2.601 567 G HA2 -0.337 3.624 3.960 0.002 0.000 0.252 567 G HA3 -0.337 3.624 3.960 0.002 0.000 0.252 567 G C -0.490 174.393 174.900 -0.028 0.000 1.294 567 G CA -0.097 44.988 45.100 -0.026 0.000 0.912 567 G HN 0.557 nan 8.290 nan 0.000 0.574 568 N N -0.321 118.383 118.700 0.007 0.000 2.515 568 N HA 0.476 5.217 4.740 0.002 0.000 0.279 568 N C 1.305 176.844 175.510 0.048 0.000 1.164 568 N CA 0.015 53.069 53.050 0.008 0.000 0.982 568 N CB 1.190 39.685 38.487 0.013 0.000 1.170 568 N HN 1.059 nan 8.380 nan 0.000 0.474 569 L N 0.876 122.115 121.223 0.027 0.000 2.043 569 L HA -0.155 4.186 4.340 0.002 0.000 0.212 569 L C 2.459 179.417 176.870 0.145 0.000 1.075 569 L CA 1.808 56.695 54.840 0.078 0.000 0.752 569 L CB -0.738 41.342 42.059 0.035 0.000 0.891 569 L HN 0.833 nan 8.230 nan 0.000 0.432 570 R N -0.307 120.253 120.500 0.101 0.000 2.097 570 R HA -0.227 4.114 4.340 0.002 0.000 0.236 570 R C 2.170 178.526 176.300 0.094 0.000 1.135 570 R CA 2.320 58.481 56.100 0.102 0.000 0.934 570 R CB -0.394 29.963 30.300 0.094 0.000 0.846 570 R HN 0.575 nan 8.270 nan 0.000 0.431 571 E N -0.777 119.476 120.200 0.089 0.000 2.110 571 E HA -0.253 4.098 4.350 0.002 0.000 0.193 571 E C 1.845 178.494 176.600 0.082 0.000 0.988 571 E CA 1.408 57.851 56.400 0.072 0.000 0.804 571 E CB -0.343 29.395 29.700 0.064 0.000 0.745 571 E HN 0.416 nan 8.360 nan 0.000 0.458 572 Y N 1.780 122.075 120.300 -0.009 0.000 2.053 572 Y HA -0.283 4.269 4.550 0.002 0.000 0.277 572 Y C 1.984 177.871 175.900 -0.022 0.000 1.159 572 Y CA 1.687 59.776 58.100 -0.017 0.000 1.125 572 Y CB -0.356 38.091 38.460 -0.022 0.000 0.969 572 Y HN -0.069 nan 8.280 nan 0.000 0.492 573 L N -0.124 121.119 121.223 0.033 0.000 1.970 573 L HA -0.306 4.035 4.340 0.002 0.000 0.212 573 L C 2.604 179.410 176.870 -0.106 0.000 1.071 573 L CA 1.947 56.743 54.840 -0.074 0.000 0.751 573 L CB -0.908 41.152 42.059 0.002 0.000 0.889 573 L HN 0.287 nan 8.230 nan 0.000 0.432 574 Q N -0.105 119.668 119.800 -0.046 0.000 2.112 574 Q HA -0.247 4.095 4.340 0.002 0.000 0.206 574 Q C 2.336 178.296 176.000 -0.067 0.000 0.987 574 Q CA 1.738 57.516 55.803 -0.042 0.000 0.858 574 Q CB -0.400 28.335 28.738 -0.004 0.000 0.905 574 Q HN 0.592 nan 8.270 nan 0.000 0.420 575 A N 0.956 123.725 122.820 -0.084 0.000 2.125 575 A HA -0.113 4.208 4.320 0.002 0.000 0.219 575 A C 0.601 178.105 177.584 -0.133 0.000 1.156 575 A CA 0.721 52.701 52.037 -0.095 0.000 0.671 575 A CB -0.046 18.899 19.000 -0.092 0.000 0.794 575 A HN 0.144 nan 8.150 nan 0.000 0.459 576 R N -0.948 119.443 120.500 -0.182 0.000 2.337 576 R HA 0.522 4.863 4.340 0.002 0.000 0.319 576 R C -0.013 176.210 176.300 -0.129 0.000 0.954 576 R CA -0.825 55.167 56.100 -0.180 0.000 0.840 576 R CB 1.224 31.353 30.300 -0.286 0.000 1.164 576 R HN 0.391 nan 8.270 nan 0.000 0.472 595 L N 2.136 123.319 121.223 -0.066 0.000 2.367 595 L HA 0.377 4.718 4.340 0.002 0.000 0.275 595 L C 0.610 177.470 176.870 -0.017 0.000 1.129 595 L CA 0.005 54.821 54.840 -0.041 0.000 0.839 595 L CB 0.743 42.765 42.059 -0.063 0.000 1.133 595 L HN 0.744 nan 8.230 nan 0.000 0.453 596 S N 0.973 116.675 115.700 0.005 0.000 2.719 596 S HA 0.324 4.795 4.470 0.002 0.000 0.285 596 S C 1.013 175.633 174.600 0.034 0.000 1.137 596 S CA -0.638 57.571 58.200 0.015 0.000 1.012 596 S CB 1.519 64.729 63.200 0.017 0.000 1.134 596 S HN 0.534 nan 8.310 nan 0.000 0.544 597 S N 0.570 116.296 115.700 0.045 0.000 2.368 597 S HA -0.080 4.391 4.470 0.002 0.000 0.225 597 S C 1.780 176.435 174.600 0.093 0.000 1.030 597 S CA 1.310 59.557 58.200 0.079 0.000 0.999 597 S CB -0.499 62.738 63.200 0.063 0.000 0.844 597 S HN 0.762 nan 8.310 nan 0.000 0.459 598 K N 0.874 121.312 120.400 0.062 0.000 2.211 598 K HA -0.120 4.201 4.320 0.002 0.000 0.203 598 K C 1.056 177.694 176.600 0.063 0.000 1.050 598 K CA 1.253 57.576 56.287 0.060 0.000 0.945 598 K CB -0.069 32.452 32.500 0.035 0.000 0.732 598 K HN 0.182 nan 8.250 nan 0.000 0.451 599 D N 1.091 121.523 120.400 0.054 0.000 2.117 599 D HA -0.151 4.490 4.640 0.002 0.000 0.198 599 D C 1.974 178.302 176.300 0.047 0.000 0.982 599 D CA 1.000 55.034 54.000 0.056 0.000 0.828 599 D CB -0.116 40.717 40.800 0.055 0.000 0.967 599 D HN 0.235 nan 8.370 nan 0.000 0.464 600 L N 0.470 121.703 121.223 0.017 0.000 2.056 600 L HA -0.127 4.214 4.340 0.002 0.000 0.207 600 L C 2.560 179.407 176.870 -0.039 0.000 1.078 600 L CA 0.654 55.433 54.840 -0.102 0.000 0.749 600 L CB -0.504 41.433 42.059 -0.202 0.000 0.901 600 L HN -0.061 nan 8.230 nan 0.000 0.433 601 V N -1.014 118.981 119.914 0.135 0.000 2.358 601 V HA -0.261 3.860 4.120 0.002 0.000 0.246 601 V C 2.706 178.912 176.094 0.186 0.000 1.047 601 V CA 1.950 64.384 62.300 0.224 0.000 1.035 601 V CB -0.443 31.500 31.823 0.199 0.000 0.658 601 V HN 0.460 nan 8.190 nan 0.000 0.452 602 S N -0.907 114.874 115.700 0.135 0.000 2.368 602 S HA -0.256 4.215 4.470 0.002 0.000 0.224 602 S C 2.141 176.852 174.600 0.185 0.000 1.029 602 S CA 1.842 60.138 58.200 0.159 0.000 0.988 602 S CB -0.654 62.607 63.200 0.101 0.000 0.838 602 S HN 0.720 nan 8.310 nan 0.000 0.462 603 C N 1.646 121.011 119.300 0.107 0.000 2.432 603 C HA 0.106 4.568 4.460 0.002 0.000 0.277 603 C C 2.946 178.001 174.990 0.108 0.000 1.249 603 C CA 1.206 60.266 59.018 0.069 0.000 1.725 603 C CB -1.795 25.952 27.740 0.013 0.000 2.028 603 C HN 0.668 nan 8.230 nan 0.000 0.477 604 A N -1.158 121.741 122.820 0.132 0.000 1.933 604 A HA -0.132 4.189 4.320 0.002 0.000 0.218 604 A C 2.061 179.856 177.584 0.352 0.000 1.175 604 A CA 1.806 53.985 52.037 0.238 0.000 0.628 604 A CB -1.176 17.972 19.000 0.246 0.000 0.814 604 A HN 0.831 nan 8.150 nan 0.000 0.444 605 Y N 0.694 121.102 120.300 0.180 0.000 2.145 605 Y HA -0.244 4.308 4.550 0.002 0.000 0.286 605 Y C 2.484 178.447 175.900 0.105 0.000 1.145 605 Y CA 2.274 60.459 58.100 0.142 0.000 1.148 605 Y CB -0.575 37.944 38.460 0.098 0.000 0.981 605 Y HN 0.452 nan 8.280 nan 0.000 0.507 606 Q N -0.809 118.989 119.800 -0.004 0.000 2.124 606 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 606 Q C 2.314 178.258 176.000 -0.093 0.000 0.977 606 Q CA 1.990 57.734 55.803 -0.097 0.000 0.850 606 Q CB -0.330 28.419 28.738 0.019 0.000 0.901 606 Q HN 0.400 nan 8.270 nan 0.000 0.429 607 V N 0.877 120.801 119.914 0.017 0.000 2.307 607 V HA -0.255 3.867 4.120 0.002 0.000 0.245 607 V C 2.256 178.317 176.094 -0.055 0.000 1.045 607 V CA 1.803 64.135 62.300 0.053 0.000 1.024 607 V CB -0.929 31.033 31.823 0.231 0.000 0.651 607 V HN 0.395 nan 8.190 nan 0.000 0.449 608 A N 0.129 122.912 122.820 -0.062 0.000 1.933 608 A HA -0.243 4.078 4.320 0.002 0.000 0.218 608 A C 2.309 179.685 177.584 -0.347 0.000 1.175 608 A CA 2.022 53.856 52.037 -0.339 0.000 0.628 608 A CB -0.518 18.300 19.000 -0.303 0.000 0.814 608 A HN 0.467 nan 8.150 nan 0.000 0.444 609 R N -0.221 120.059 120.500 -0.366 0.000 2.081 609 R HA -0.085 4.256 4.340 0.002 0.000 0.235 609 R C 2.148 178.246 176.300 -0.336 0.000 1.131 609 R CA 1.884 57.772 56.100 -0.354 0.000 0.960 609 R CB -0.892 29.145 30.300 -0.438 0.000 0.856 609 R HN 0.420 nan 8.270 nan 0.000 0.436 610 G N -0.429 108.175 108.800 -0.326 0.000 2.403 610 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 610 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 610 G C 1.264 175.882 174.900 -0.469 0.000 1.154 610 G CA 0.551 45.394 45.100 -0.429 0.000 0.784 610 G HN 0.170 nan 8.290 nan 0.000 0.538 611 M N 0.571 119.850 119.600 -0.534 0.000 2.319 611 M HA 0.047 4.528 4.480 0.002 0.000 0.265 611 M C 2.197 178.047 176.300 -0.751 0.000 1.068 611 M CA 0.803 55.618 55.300 -0.808 0.000 1.118 611 M CB -0.731 30.953 32.600 -1.526 0.000 1.395 611 M HN 0.476 nan 8.290 nan 0.000 0.435 612 E N -0.511 119.379 120.200 -0.517 0.000 2.106 612 E HA -0.240 4.111 4.350 0.002 0.000 0.192 612 E C 1.986 178.451 176.600 -0.226 0.000 0.984 612 E CA 1.108 57.352 56.400 -0.260 0.000 0.806 612 E CB -0.119 29.497 29.700 -0.141 0.000 0.750 612 E HN 0.458 nan 8.360 nan 0.000 0.458 613 Y N 1.303 121.344 120.300 -0.432 0.000 2.109 613 Y HA -0.155 4.397 4.550 0.002 0.000 0.285 613 Y C 2.031 177.742 175.900 -0.315 0.000 1.131 613 Y CA 1.702 59.563 58.100 -0.399 0.000 1.121 613 Y CB -0.384 37.645 38.460 -0.717 0.000 0.987 613 Y HN -0.001 nan 8.280 nan 0.000 0.495 614 L N -0.154 120.852 121.223 -0.363 0.000 2.081 614 L HA -0.282 4.060 4.340 0.002 0.000 0.212 614 L C 2.725 179.448 176.870 -0.246 0.000 1.080 614 L CA 1.308 55.949 54.840 -0.331 0.000 0.754 614 L CB -1.157 40.740 42.059 -0.270 0.000 0.893 614 L HN 0.360 nan 8.230 nan 0.000 0.433 615 A N 0.172 122.824 122.820 -0.280 0.000 1.933 615 A HA -0.203 4.118 4.320 0.002 0.000 0.218 615 A C 2.491 179.841 177.584 -0.390 0.000 1.175 615 A CA 1.895 53.700 52.037 -0.387 0.000 0.628 615 A CB -0.601 18.215 19.000 -0.308 0.000 0.814 615 A HN 0.527 nan 8.150 nan 0.000 0.444 616 S N -1.210 114.307 115.700 -0.306 0.000 2.522 616 S HA 0.023 4.494 4.470 0.002 0.000 0.227 616 S C 1.102 175.557 174.600 -0.241 0.000 0.986 616 S CA 0.772 58.825 58.200 -0.245 0.000 0.929 616 S CB -0.015 63.057 63.200 -0.213 0.000 0.769 616 S HN 0.353 nan 8.310 nan 0.000 0.529 617 K N 1.373 121.601 120.400 -0.287 0.000 2.498 617 K HA 0.278 4.599 4.320 0.002 0.000 0.207 617 K C -0.185 176.377 176.600 -0.063 0.000 1.033 617 K CA -0.137 56.020 56.287 -0.218 0.000 1.138 617 K CB -0.000 32.297 32.500 -0.338 0.000 0.860 617 K HN 0.461 nan 8.250 nan 0.000 0.490 618 K N -0.232 120.180 120.400 0.021 0.000 3.069 618 K HA -0.203 4.118 4.320 0.002 0.000 0.267 618 K C -0.110 176.595 176.600 0.174 0.000 1.082 618 K CA 0.585 56.977 56.287 0.175 0.000 0.782 618 K CB -2.324 30.230 32.500 0.091 0.000 1.230 618 K HN 0.316 nan 8.250 nan 0.000 0.488 619 C N 1.188 120.609 119.300 0.202 0.000 2.273 619 C HA 0.589 5.050 4.460 0.002 0.000 0.328 619 C C 0.263 175.383 174.990 0.215 0.000 1.275 619 C CA -0.814 58.294 59.018 0.149 0.000 1.704 619 C CB -0.137 27.660 27.740 0.094 0.000 2.326 619 C HN 0.354 nan 8.230 nan 0.000 0.517 620 I N 7.324 127.957 120.570 0.105 0.000 2.355 620 I HA 0.226 4.397 4.170 0.002 0.000 0.288 620 I C 1.340 177.546 176.117 0.147 0.000 0.999 620 I CA -0.428 60.940 61.300 0.113 0.000 1.163 620 I CB 0.954 38.949 38.000 -0.009 0.000 1.316 620 I HN 0.807 nan 8.210 nan 0.000 0.454 621 H N 7.193 126.344 119.070 0.135 0.000 2.321 621 H HA -0.039 4.519 4.556 0.002 0.000 0.300 621 H C 1.129 176.502 175.328 0.074 0.000 1.087 621 H CA 1.882 58.004 56.048 0.122 0.000 1.319 621 H CB 0.426 30.274 29.762 0.143 0.000 1.379 621 H HN 0.600 nan 8.280 nan 0.000 0.501 622 R N -0.694 120.004 120.500 0.330 0.000 3.922 622 R HA -0.184 4.157 4.340 0.002 0.000 0.447 622 R C -0.561 175.909 176.300 0.282 0.000 1.035 622 R CA 1.193 57.433 56.100 0.233 0.000 1.289 622 R CB -1.508 28.670 30.300 -0.203 0.000 1.906 622 R HN 0.373 nan 8.270 nan 0.000 0.540 623 D N 0.191 120.797 120.400 0.343 0.000 3.449 623 D HA 0.118 4.759 4.640 0.002 0.000 0.262 623 D C -1.355 174.873 176.300 -0.121 0.000 1.343 623 D CA -0.408 53.695 54.000 0.171 0.000 0.787 623 D CB 0.270 41.156 40.800 0.142 0.000 1.412 623 D HN 0.053 nan 8.370 nan 0.000 0.652 624 L N 1.765 122.918 121.223 -0.116 0.000 2.315 624 L HA 0.775 5.116 4.340 0.002 0.000 0.283 624 L C -0.585 176.251 176.870 -0.055 0.000 1.089 624 L CA 0.222 54.915 54.840 -0.245 0.000 0.833 624 L CB 0.590 42.671 42.059 0.037 0.000 1.170 624 L HN 0.312 nan 8.230 nan 0.000 0.442 625 A N 3.909 126.618 122.820 -0.185 0.000 2.609 625 A HA 0.731 5.052 4.320 0.002 0.000 0.291 625 A C 0.586 178.138 177.584 -0.053 0.000 1.096 625 A CA -0.151 51.760 52.037 -0.208 0.000 0.684 625 A CB 0.788 19.230 19.000 -0.929 0.000 1.282 625 A HN 0.972 nan 8.150 nan 0.000 0.412 626 A N 0.366 123.240 122.820 0.091 0.000 2.076 626 A HA -0.152 4.170 4.320 0.002 0.000 0.220 626 A C 1.917 179.510 177.584 0.016 0.000 1.160 626 A CA 1.971 54.060 52.037 0.086 0.000 0.653 626 A CB -0.604 18.491 19.000 0.158 0.000 0.801 626 A HN 0.949 nan 8.150 nan 0.000 0.455 627 R N -0.861 119.604 120.500 -0.059 0.000 2.189 627 R HA 0.037 4.379 4.340 0.002 0.000 0.218 627 R C 0.420 176.690 176.300 -0.050 0.000 1.074 627 R CA 1.300 57.361 56.100 -0.066 0.000 0.991 627 R CB -0.387 29.832 30.300 -0.135 0.000 0.883 627 R HN 0.314 nan 8.270 nan 0.000 0.457 628 N N 0.976 119.640 118.700 -0.060 0.000 2.276 628 N HA 0.112 4.853 4.740 0.002 0.000 0.212 628 N C -1.018 174.522 175.510 0.049 0.000 1.127 628 N CA 0.142 53.200 53.050 0.012 0.000 0.834 628 N CB 1.344 39.847 38.487 0.027 0.000 1.014 628 N HN -0.014 nan 8.380 nan 0.000 0.491 629 V N 2.075 122.000 119.914 0.019 0.000 2.407 629 V HA 0.397 4.518 4.120 0.002 0.000 0.291 629 V C 0.107 176.193 176.094 -0.013 0.000 1.018 629 V CA -0.693 61.618 62.300 0.018 0.000 0.842 629 V CB 2.037 33.869 31.823 0.014 0.000 0.996 629 V HN 0.006 nan 8.190 nan 0.000 0.426 630 L N 4.755 125.965 121.223 -0.023 0.000 2.375 630 L HA 0.716 5.057 4.340 0.002 0.000 0.268 630 L C -0.529 176.263 176.870 -0.130 0.000 1.058 630 L CA -0.931 53.868 54.840 -0.067 0.000 0.803 630 L CB 1.904 43.929 42.059 -0.058 0.000 1.212 630 L HN 0.313 nan 8.230 nan 0.000 0.451 631 V N -0.133 119.665 119.914 -0.193 0.000 2.448 631 V HA 0.332 4.453 4.120 0.002 0.000 0.295 631 V C 0.423 176.378 176.094 -0.231 0.000 1.025 631 V CA -0.693 61.438 62.300 -0.282 0.000 0.859 631 V CB 1.657 33.144 31.823 -0.560 0.000 0.988 631 V HN 0.951 nan 8.190 nan 0.000 0.431 632 T N 0.774 115.214 114.554 -0.190 0.000 2.729 632 T HA 0.211 4.562 4.350 0.002 0.000 0.298 632 T C 1.000 175.625 174.700 -0.126 0.000 1.013 632 T CA 0.109 62.113 62.100 -0.161 0.000 0.957 632 T CB 0.976 69.782 68.868 -0.103 0.000 1.130 632 T HN 0.600 nan 8.240 nan 0.000 0.526 633 E N 0.049 120.199 120.200 -0.082 0.000 2.150 633 E HA -0.084 4.267 4.350 0.002 0.000 0.193 633 E C 1.266 177.856 176.600 -0.016 0.000 0.985 633 E CA 1.095 57.477 56.400 -0.030 0.000 0.814 633 E CB -0.366 29.335 29.700 0.002 0.000 0.752 633 E HN 0.641 nan 8.360 nan 0.000 0.466 634 D N 0.713 121.098 120.400 -0.026 0.000 2.323 634 D HA -0.026 4.615 4.640 0.002 0.000 0.239 634 D C -0.206 176.078 176.300 -0.027 0.000 1.129 634 D CA 0.167 54.157 54.000 -0.016 0.000 0.865 634 D CB -0.100 40.691 40.800 -0.015 0.000 0.913 634 D HN 0.193 nan 8.370 nan 0.000 0.517 635 N N 0.072 118.739 118.700 -0.055 0.000 2.747 635 N HA -0.155 4.587 4.740 0.002 0.000 0.249 635 N C -0.486 174.956 175.510 -0.114 0.000 1.107 635 N CA 0.272 53.263 53.050 -0.098 0.000 0.707 635 N CB -1.516 36.969 38.487 -0.004 0.000 1.054 635 N HN 0.131 nan 8.380 nan 0.000 0.555 636 V N 1.755 121.607 119.914 -0.104 0.000 2.461 636 V HA 0.230 4.351 4.120 0.002 0.000 0.275 636 V C 0.979 177.007 176.094 -0.109 0.000 1.047 636 V CA -0.332 61.919 62.300 -0.082 0.000 0.955 636 V CB 1.391 33.178 31.823 -0.059 0.000 0.988 636 V HN 0.098 nan 8.190 nan 0.000 0.471 637 M N 5.452 124.999 119.600 -0.088 0.000 2.188 637 M HA 0.368 4.849 4.480 0.002 0.000 0.354 637 M C -0.164 176.106 176.300 -0.052 0.000 1.342 637 M CA 0.404 55.653 55.300 -0.085 0.000 1.117 637 M CB -0.067 32.502 32.600 -0.051 0.000 1.670 637 M HN 0.528 nan 8.290 nan 0.000 0.466 638 K N 3.749 124.121 120.400 -0.045 0.000 2.507 638 K HA 0.560 4.881 4.320 0.002 0.000 0.252 638 K C -0.851 175.766 176.600 0.029 0.000 0.943 638 K CA -0.547 55.736 56.287 -0.008 0.000 0.808 638 K CB 2.212 34.712 32.500 -0.001 0.000 1.142 638 K HN 0.589 nan 8.250 nan 0.000 0.426 639 I N 2.739 123.332 120.570 0.039 0.000 2.556 639 I HA 0.120 4.291 4.170 0.002 0.000 0.284 639 I C 0.393 176.679 176.117 0.283 0.000 1.114 639 I CA 0.181 61.552 61.300 0.119 0.000 1.418 639 I CB 0.971 39.003 38.000 0.054 0.000 1.394 639 I HN 0.640 nan 8.210 nan 0.000 0.552 640 A N 3.533 126.543 122.820 0.316 0.000 2.387 640 A HA 0.543 4.864 4.320 0.002 0.000 0.303 640 A C -0.043 177.690 177.584 0.247 0.000 1.145 640 A CA -0.527 51.676 52.037 0.276 0.000 0.801 640 A CB 0.723 19.799 19.000 0.127 0.000 1.342 640 A HN 0.853 nan 8.150 nan 0.000 0.440 641 D N -1.070 119.304 120.400 -0.043 0.000 2.751 641 D HA -0.244 4.398 4.640 0.002 0.000 0.233 641 D C 0.188 176.195 176.300 -0.489 0.000 1.149 641 D CA 1.710 55.576 54.000 -0.223 0.000 0.682 641 D CB -1.576 39.182 40.800 -0.070 0.000 1.068 641 D HN 0.670 nan 8.370 nan 0.000 0.429 642 F N -2.974 116.724 119.950 -0.420 0.000 2.619 642 F HA 0.347 4.875 4.527 0.002 0.000 0.293 642 F C 2.070 177.694 175.800 -0.293 0.000 1.119 642 F CA 0.266 57.943 58.000 -0.539 0.000 1.445 642 F CB -0.190 38.676 39.000 -0.224 0.000 1.119 642 F HN -0.008 nan 8.300 nan 0.000 0.573 643 G N 1.168 109.515 108.800 -0.755 0.000 3.088 643 G HA2 0.198 4.159 3.960 0.002 0.000 0.217 643 G HA3 0.198 4.159 3.960 0.002 0.000 0.217 643 G C 0.278 174.987 174.900 -0.317 0.000 1.159 643 G CA -0.085 44.741 45.100 -0.457 0.000 0.760 643 G HN 0.230 nan 8.290 nan 0.000 0.550 644 L N 0.847 121.878 121.223 -0.320 0.000 2.475 644 L HA 0.698 5.039 4.340 0.002 0.000 0.250 644 L C 0.300 177.069 176.870 -0.169 0.000 1.224 644 L CA 0.336 55.042 54.840 -0.223 0.000 0.821 644 L CB 1.226 43.161 42.059 -0.208 0.000 1.141 644 L HN 0.216 nan 8.230 nan 0.000 0.494 653 Y N 1.608 122.012 120.300 0.174 0.000 2.457 653 Y HA 0.018 4.569 4.550 0.002 0.000 0.292 653 Y C 1.600 177.533 175.900 0.055 0.000 1.125 653 Y CA 0.804 58.965 58.100 0.103 0.000 1.254 653 Y CB -0.102 38.413 38.460 0.092 0.000 1.012 653 Y HN 0.471 nan 8.280 nan 0.000 0.555 654 Y N 0.057 120.455 120.300 0.163 0.000 2.448 654 Y HA 0.056 4.607 4.550 0.002 0.000 0.289 654 Y C 1.408 177.342 175.900 0.057 0.000 1.114 654 Y CA -0.095 58.056 58.100 0.087 0.000 1.235 654 Y CB -0.222 38.282 38.460 0.072 0.000 1.045 654 Y HN -0.186 nan 8.280 nan 0.000 0.554 655 K N 2.116 122.645 120.400 0.214 0.000 2.436 655 K HA 0.031 4.352 4.320 0.002 0.000 0.275 655 K C -0.404 176.243 176.600 0.078 0.000 0.999 655 K CA 0.174 56.533 56.287 0.121 0.000 0.980 655 K CB 0.409 32.965 32.500 0.092 0.000 0.919 655 K HN 0.081 nan 8.250 nan 0.000 0.484 656 K N 1.389 121.827 120.400 0.064 0.000 2.211 656 K HA 0.205 4.526 4.320 0.002 0.000 0.237 656 K C 0.239 176.860 176.600 0.035 0.000 1.002 656 K CA -0.833 55.485 56.287 0.052 0.000 0.885 656 K CB 1.498 34.032 32.500 0.057 0.000 1.136 656 K HN 0.807 nan 8.250 nan 0.000 0.448 657 T N -2.543 112.029 114.554 0.030 0.000 2.801 657 T HA -0.028 4.324 4.350 0.002 0.000 0.324 657 T C 1.621 176.330 174.700 0.015 0.000 1.088 657 T CA 0.288 62.391 62.100 0.005 0.000 0.975 657 T CB 0.229 69.085 68.868 -0.020 0.000 1.316 657 T HN 0.731 nan 8.240 nan 0.000 0.533 658 T N -1.613 112.945 114.554 0.006 0.000 2.904 658 T HA -0.093 4.258 4.350 0.002 0.000 0.267 658 T C 1.847 176.562 174.700 0.024 0.000 1.059 658 T CA 1.052 63.160 62.100 0.013 0.000 1.137 658 T CB -0.605 68.267 68.868 0.006 0.000 0.879 658 T HN 0.625 nan 8.240 nan 0.000 0.467 659 N N 1.990 120.708 118.700 0.031 0.000 2.331 659 N HA 0.007 4.748 4.740 0.002 0.000 0.180 659 N C 1.548 177.092 175.510 0.058 0.000 1.019 659 N CA 1.343 54.422 53.050 0.048 0.000 0.881 659 N CB -0.192 38.333 38.487 0.064 0.000 0.972 659 N HN 0.731 nan 8.380 nan 0.000 0.435 660 G N 0.468 109.304 108.800 0.060 0.000 2.148 660 G HA2 -0.166 3.795 3.960 0.002 0.000 0.157 660 G HA3 -0.166 3.795 3.960 0.002 0.000 0.157 660 G C -0.238 174.714 174.900 0.087 0.000 1.012 660 G CA -0.369 44.769 45.100 0.064 0.000 0.677 660 G HN 0.343 nan 8.290 nan 0.000 0.506 661 R N -0.373 120.198 120.500 0.118 0.000 2.540 661 R HA 0.684 5.026 4.340 0.002 0.000 0.287 661 R C 0.161 176.571 176.300 0.183 0.000 0.980 661 R CA -0.804 55.409 56.100 0.189 0.000 0.966 661 R CB 1.326 31.825 30.300 0.332 0.000 1.106 661 R HN 0.162 nan 8.270 nan 0.000 0.480 662 L N 3.765 125.107 121.223 0.197 0.000 2.281 662 L HA 0.219 4.560 4.340 0.002 0.000 0.285 662 L C -1.602 175.427 176.870 0.266 0.000 1.074 662 L CA -1.782 53.141 54.840 0.139 0.000 0.817 662 L CB 1.275 43.349 42.059 0.025 0.000 1.168 662 L HN 0.315 nan 8.230 nan 0.000 0.434 663 P HA -0.159 nan 4.420 nan 0.000 0.223 663 P C 1.593 179.016 177.300 0.205 0.000 1.144 663 P CA 0.647 63.839 63.100 0.152 0.000 0.783 663 P CB 0.141 31.834 31.700 -0.011 0.000 0.771 664 V N -2.286 117.654 119.914 0.043 0.000 2.626 664 V HA -0.172 3.949 4.120 0.002 0.000 0.252 664 V C 1.798 177.863 176.094 -0.048 0.000 1.067 664 V CA 1.442 63.684 62.300 -0.098 0.000 1.081 664 V CB -1.343 30.327 31.823 -0.254 0.000 0.686 664 V HN 0.061 nan 8.190 nan 0.000 0.468 665 K N -0.774 119.633 120.400 0.012 0.000 2.442 665 K HA -0.065 4.256 4.320 0.002 0.000 0.198 665 K C 1.771 178.330 176.600 -0.068 0.000 1.044 665 K CA 1.602 57.781 56.287 -0.179 0.000 0.948 665 K CB -0.166 32.164 32.500 -0.284 0.000 0.762 665 K HN 0.653 nan 8.250 nan 0.000 0.472 666 W N 0.460 121.820 121.300 0.099 0.000 3.107 666 W HA 0.215 4.876 4.660 0.002 0.000 0.293 666 W C 0.443 177.135 176.519 0.289 0.000 1.239 666 W CA -0.352 57.129 57.345 0.227 0.000 1.653 666 W CB 0.208 29.772 29.460 0.172 0.000 1.068 666 W HN 0.020 nan 8.180 nan 0.000 0.615 667 M N 0.526 120.300 119.600 0.290 0.000 2.240 667 M HA 0.286 4.767 4.480 0.002 0.000 0.333 667 M C 0.578 176.693 176.300 -0.308 0.000 1.110 667 M CA 0.088 55.420 55.300 0.052 0.000 1.173 667 M CB 0.771 33.324 32.600 -0.079 0.000 1.458 667 M HN -0.270 nan 8.290 nan 0.000 0.458 668 A N 3.231 125.729 122.820 -0.538 0.000 2.286 668 A HA 0.490 4.811 4.320 0.002 0.000 0.286 668 A C -2.055 175.081 177.584 -0.747 0.000 1.097 668 A CA -1.589 49.725 52.037 -1.205 0.000 0.821 668 A CB -0.043 18.605 19.000 -0.587 0.000 1.076 668 A HN 0.577 nan 8.150 nan 0.000 0.490 669 P HA -0.252 nan 4.420 nan 0.000 0.213 669 P C 1.426 178.784 177.300 0.097 0.000 1.176 669 P CA 1.954 64.988 63.100 -0.110 0.000 0.919 669 P CB 0.008 31.607 31.700 -0.168 0.000 0.791 670 E N 0.189 120.349 120.200 -0.067 0.000 2.130 670 E HA -0.230 4.121 4.350 0.002 0.000 0.196 670 E C 1.853 178.399 176.600 -0.090 0.000 0.998 670 E CA 2.114 58.492 56.400 -0.037 0.000 0.806 670 E CB -1.296 28.366 29.700 -0.064 0.000 0.738 670 E HN 0.197 nan 8.360 nan 0.000 0.459 671 A N 0.876 123.551 122.820 -0.241 0.000 2.016 671 A HA 0.054 4.375 4.320 0.002 0.000 0.217 671 A C 2.178 179.589 177.584 -0.288 0.000 1.162 671 A CA 0.916 52.676 52.037 -0.461 0.000 0.662 671 A CB -0.352 18.185 19.000 -0.772 0.000 0.812 671 A HN 0.264 nan 8.150 nan 0.000 0.450 672 L N -2.165 118.950 121.223 -0.180 0.000 2.209 672 L HA 0.223 4.564 4.340 0.002 0.000 0.207 672 L C 1.799 178.594 176.870 -0.125 0.000 1.094 672 L CA 1.642 56.406 54.840 -0.127 0.000 0.790 672 L CB -0.385 41.505 42.059 -0.282 0.000 0.932 672 L HN 0.348 nan 8.230 nan 0.000 0.447 673 F N -0.896 119.065 119.950 0.019 0.000 2.317 673 F HA 0.083 4.611 4.527 0.002 0.000 0.290 673 F C 1.805 177.575 175.800 -0.050 0.000 1.075 673 F CA 0.585 58.563 58.000 -0.037 0.000 1.380 673 F CB -0.093 38.860 39.000 -0.079 0.000 1.093 673 F HN 0.015 nan 8.300 nan 0.000 0.524 674 D N -0.235 120.242 120.400 0.129 0.000 2.398 674 D HA 0.061 4.702 4.640 0.002 0.000 0.210 674 D C 0.618 176.942 176.300 0.040 0.000 1.094 674 D CA 0.087 54.123 54.000 0.060 0.000 0.839 674 D CB 0.197 41.019 40.800 0.036 0.000 0.963 674 D HN 0.070 nan 8.370 nan 0.000 0.506 675 R N 0.943 121.457 120.500 0.023 0.000 3.641 675 R HA -0.179 4.162 4.340 0.002 0.000 0.286 675 R C -0.825 175.491 176.300 0.027 0.000 1.153 675 R CA 0.314 56.447 56.100 0.054 0.000 0.775 675 R CB -1.974 28.422 30.300 0.161 0.000 1.215 675 R HN 0.217 nan 8.270 nan 0.000 0.474 676 I N 1.914 122.415 120.570 -0.116 0.000 2.312 676 I HA 0.234 4.405 4.170 0.002 0.000 0.290 676 I C -0.257 175.748 176.117 -0.187 0.000 1.008 676 I CA -0.692 60.575 61.300 -0.054 0.000 1.226 676 I CB 0.825 38.808 38.000 -0.029 0.000 1.371 676 I HN -0.025 nan 8.210 nan 0.000 0.468 677 Y N 4.536 124.851 120.300 0.025 0.000 2.331 677 Y HA 0.534 5.085 4.550 0.002 0.000 0.338 677 Y C 0.719 176.621 175.900 0.002 0.000 0.992 677 Y CA -0.587 57.530 58.100 0.028 0.000 1.121 677 Y CB 1.941 40.421 38.460 0.033 0.000 1.184 677 Y HN 0.574 nan 8.280 nan 0.000 0.469 678 T N -2.768 111.865 114.554 0.133 0.000 2.778 678 T HA 0.275 4.626 4.350 0.002 0.000 0.293 678 T C 0.507 175.259 174.700 0.087 0.000 1.144 678 T CA -0.750 61.376 62.100 0.042 0.000 1.010 678 T CB 1.184 70.083 68.868 0.052 0.000 1.325 678 T HN 0.632 nan 8.240 nan 0.000 0.515 679 H N 0.166 119.337 119.070 0.168 0.000 2.421 679 H HA -0.017 4.540 4.556 0.002 0.000 0.298 679 H C 2.086 177.527 175.328 0.189 0.000 1.087 679 H CA 1.587 57.769 56.048 0.224 0.000 1.330 679 H CB 0.113 29.988 29.762 0.188 0.000 1.388 679 H HN 0.489 nan 8.280 nan 0.000 0.526 680 Q N 0.284 120.213 119.800 0.215 0.000 2.230 680 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 680 Q C 2.438 178.548 176.000 0.182 0.000 0.963 680 Q CA 1.108 56.984 55.803 0.122 0.000 0.866 680 Q CB -0.284 28.510 28.738 0.093 0.000 0.931 680 Q HN 0.517 nan 8.270 nan 0.000 0.452 681 S N 0.408 116.223 115.700 0.193 0.000 2.447 681 S HA -0.112 4.359 4.470 0.002 0.000 0.233 681 S C 1.285 176.092 174.600 0.344 0.000 1.006 681 S CA 1.010 59.331 58.200 0.202 0.000 0.957 681 S CB 0.043 63.295 63.200 0.087 0.000 0.773 681 S HN 0.113 nan 8.310 nan 0.000 0.507 682 D N 1.399 122.032 120.400 0.389 0.000 2.162 682 D HA 0.046 4.688 4.640 0.002 0.000 0.203 682 D C 2.071 178.711 176.300 0.567 0.000 0.967 682 D CA 0.742 55.055 54.000 0.522 0.000 0.840 682 D CB -0.336 40.854 40.800 0.649 0.000 0.972 682 D HN 0.321 nan 8.370 nan 0.000 0.482 683 V N 1.054 121.129 119.914 0.268 0.000 2.332 683 V HA -0.209 3.912 4.120 0.002 0.000 0.248 683 V C 2.208 178.513 176.094 0.353 0.000 1.055 683 V CA 1.289 63.609 62.300 0.033 0.000 1.038 683 V CB -0.498 31.164 31.823 -0.269 0.000 0.651 683 V HN 0.408 nan 8.190 nan 0.000 0.450 684 W N 1.208 122.651 121.300 0.238 0.000 2.335 684 W HA -0.221 4.440 4.660 0.002 0.000 0.311 684 W C 2.486 179.260 176.519 0.426 0.000 1.213 684 W CA 2.202 59.753 57.345 0.343 0.000 1.274 684 W CB -0.534 29.094 29.460 0.281 0.000 1.148 684 W HN 0.347 nan 8.180 nan 0.000 0.498 685 S N 0.786 116.919 115.700 0.722 0.000 2.368 685 S HA -0.240 4.231 4.470 0.002 0.000 0.225 685 S C 1.560 176.488 174.600 0.547 0.000 1.030 685 S CA 1.608 60.200 58.200 0.654 0.000 0.999 685 S CB -1.183 62.363 63.200 0.576 0.000 0.844 685 S HN 0.335 nan 8.310 nan 0.000 0.459 686 F N 2.746 122.927 119.950 0.385 0.000 2.202 686 F HA -0.058 4.471 4.527 0.002 0.000 0.301 686 F C 2.186 178.116 175.800 0.218 0.000 1.082 686 F CA 1.183 59.375 58.000 0.320 0.000 1.313 686 F CB -0.898 38.339 39.000 0.394 0.000 1.024 686 F HN 0.212 nan 8.300 nan 0.000 0.495 687 G N -0.317 108.553 108.800 0.116 0.000 2.408 687 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 687 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 687 G C 1.646 176.622 174.900 0.126 0.000 1.150 687 G CA 1.078 46.040 45.100 -0.230 0.000 0.776 687 G HN 0.344 nan 8.290 nan 0.000 0.542 688 V N 0.537 120.685 119.914 0.390 0.000 2.719 688 V HA 0.032 4.153 4.120 0.002 0.000 0.252 688 V C 2.554 178.838 176.094 0.316 0.000 1.065 688 V CA 1.024 63.516 62.300 0.320 0.000 1.086 688 V CB -0.106 31.713 31.823 -0.007 0.000 0.700 688 V HN 0.374 nan 8.190 nan 0.000 0.467 689 L N -0.733 120.653 121.223 0.271 0.000 2.109 689 L HA -0.084 4.257 4.340 0.002 0.000 0.207 689 L C 2.293 179.197 176.870 0.056 0.000 1.086 689 L CA 1.379 56.353 54.840 0.223 0.000 0.760 689 L CB -0.064 42.087 42.059 0.154 0.000 0.910 689 L HN 0.244 nan 8.230 nan 0.000 0.437 690 L N -1.526 119.623 121.223 -0.123 0.000 2.046 690 L HA -0.266 4.075 4.340 0.002 0.000 0.208 690 L C 2.327 179.344 176.870 0.245 0.000 1.077 690 L CA 1.729 56.535 54.840 -0.058 0.000 0.747 690 L CB -0.663 41.302 42.059 -0.157 0.000 0.896 690 L HN 0.486 nan 8.230 nan 0.000 0.432 691 W N 1.376 122.754 121.300 0.128 0.000 2.338 691 W HA -0.220 4.441 4.660 0.002 0.000 0.304 691 W C 2.436 179.035 176.519 0.133 0.000 1.212 691 W CA 1.787 59.254 57.345 0.204 0.000 1.264 691 W CB -0.019 29.582 29.460 0.235 0.000 1.142 691 W HN 0.099 nan 8.180 nan 0.000 0.512 692 E N -0.019 120.390 120.200 0.349 0.000 2.077 692 E HA -0.261 4.091 4.350 0.002 0.000 0.193 692 E C 2.145 178.714 176.600 -0.053 0.000 0.989 692 E CA 1.826 58.334 56.400 0.179 0.000 0.800 692 E CB -0.499 29.389 29.700 0.314 0.000 0.746 692 E HN 0.372 nan 8.360 nan 0.000 0.452 693 I N 0.113 120.608 120.570 -0.125 0.000 2.179 693 I HA -0.258 3.913 4.170 0.002 0.000 0.242 693 I C 1.684 177.503 176.117 -0.498 0.000 1.088 693 I CA 1.285 62.375 61.300 -0.350 0.000 1.357 693 I CB -0.162 37.498 38.000 -0.567 0.000 1.051 693 I HN 0.064 nan 8.210 nan 0.000 0.409 694 F N 0.154 120.023 119.950 -0.135 0.000 2.811 694 F HA -0.038 4.490 4.527 0.002 0.000 0.301 694 F C 2.238 177.860 175.800 -0.295 0.000 1.151 694 F CA 0.756 58.649 58.000 -0.179 0.000 1.412 694 F CB -0.445 38.464 39.000 -0.151 0.000 1.113 694 F HN 0.110 nan 8.300 nan 0.000 0.579 695 T N -3.156 111.207 114.554 -0.318 0.000 3.054 695 T HA 0.239 4.590 4.350 0.002 0.000 0.255 695 T C 0.659 175.205 174.700 -0.256 0.000 1.035 695 T CA -0.142 61.691 62.100 -0.445 0.000 0.941 695 T CB -0.330 67.952 68.868 -0.978 0.000 1.026 695 T HN 0.153 nan 8.240 nan 0.000 0.533 696 L N 1.159 122.270 121.223 -0.186 0.000 3.550 696 L HA -0.157 4.184 4.340 0.002 0.000 0.523 696 L C 1.096 177.924 176.870 -0.070 0.000 1.312 696 L CA 0.384 55.154 54.840 -0.117 0.000 0.864 696 L CB -2.231 39.766 42.059 -0.103 0.000 1.592 696 L HN 0.729 nan 8.230 nan 0.000 0.859 697 G N -0.668 108.113 108.800 -0.032 0.000 2.160 697 G HA2 -0.121 3.840 3.960 0.002 0.000 0.244 697 G HA3 -0.121 3.840 3.960 0.002 0.000 0.244 697 G C 0.572 175.517 174.900 0.074 0.000 1.022 697 G CA 0.188 45.318 45.100 0.049 0.000 0.741 697 G HN 1.150 nan 8.290 nan 0.000 0.508 698 G N -0.312 108.494 108.800 0.010 0.000 2.527 698 G HA2 0.522 4.483 3.960 0.002 0.000 0.248 698 G HA3 0.522 4.483 3.960 0.002 0.000 0.248 698 G C 0.319 175.456 174.900 0.393 0.000 1.231 698 G CA 0.536 45.682 45.100 0.076 0.000 0.838 698 G HN 0.846 nan 8.290 nan 0.000 0.570 699 S N 3.138 119.051 115.700 0.355 0.000 2.430 699 S HA 0.378 4.849 4.470 0.002 0.000 0.289 699 S C -1.970 172.741 174.600 0.185 0.000 1.143 699 S CA -0.791 57.583 58.200 0.290 0.000 1.067 699 S CB 1.545 64.853 63.200 0.181 0.000 0.964 699 S HN 0.575 nan 8.310 nan 0.000 0.485 700 P HA 0.099 nan 4.420 nan 0.000 0.271 700 P C -0.875 176.211 177.300 -0.356 0.000 1.218 700 P CA -0.172 62.483 63.100 -0.741 0.000 0.780 700 P CB -0.034 31.108 31.700 -0.929 0.000 0.901 701 Y N -1.103 118.907 120.300 -0.484 0.000 2.988 701 Y HA -0.170 4.381 4.550 0.002 0.000 0.193 701 Y C -1.758 174.031 175.900 -0.184 0.000 1.388 701 Y CA -0.377 57.535 58.100 -0.313 0.000 0.904 701 Y CB -2.761 35.504 38.460 -0.325 0.000 1.297 701 Y HN 0.395 nan 8.280 nan 0.000 0.432 702 P HA 0.188 nan 4.420 nan 0.000 0.263 702 P C 1.048 178.349 177.300 0.002 0.000 1.195 702 P CA 1.725 64.828 63.100 0.005 0.000 0.762 702 P CB 0.851 32.562 31.700 0.018 0.000 0.799 703 G N 1.986 110.789 108.800 0.005 0.000 2.168 703 G HA2 -0.223 3.739 3.960 0.002 0.000 0.257 703 G HA3 -0.223 3.739 3.960 0.002 0.000 0.257 703 G C 0.029 174.917 174.900 -0.020 0.000 0.997 703 G CA -0.123 44.974 45.100 -0.004 0.000 0.708 703 G HN 0.503 nan 8.290 nan 0.000 0.520 704 V N 2.848 122.746 119.914 -0.027 0.000 2.333 704 V HA 0.424 4.545 4.120 0.002 0.000 0.274 704 V C -0.896 175.134 176.094 -0.105 0.000 1.028 704 V CA -1.421 60.845 62.300 -0.058 0.000 0.851 704 V CB 1.382 33.179 31.823 -0.043 0.000 1.000 704 V HN 0.297 nan 8.190 nan 0.000 0.456 705 P HA 0.169 nan 4.420 nan 0.000 0.272 705 P C 1.174 178.331 177.300 -0.237 0.000 1.230 705 P CA -0.135 62.879 63.100 -0.144 0.000 0.788 705 P CB 1.516 33.158 31.700 -0.096 0.000 0.949 706 V N 1.295 121.018 119.914 -0.319 0.000 2.278 706 V HA -0.266 3.855 4.120 0.002 0.000 0.251 706 V C 2.570 178.360 176.094 -0.506 0.000 1.062 706 V CA 2.051 64.068 62.300 -0.472 0.000 1.038 706 V CB -1.150 30.372 31.823 -0.503 0.000 0.646 706 V HN 0.573 nan 8.190 nan 0.000 0.447 707 E N -0.137 119.938 120.200 -0.209 0.000 2.085 707 E HA -0.213 4.138 4.350 0.002 0.000 0.194 707 E C 2.288 178.919 176.600 0.051 0.000 0.994 707 E CA 1.299 57.733 56.400 0.058 0.000 0.801 707 E CB -0.327 29.416 29.700 0.071 0.000 0.743 707 E HN 0.634 nan 8.360 nan 0.000 0.453 708 E N 0.567 120.730 120.200 -0.062 0.000 2.150 708 E HA -0.119 4.232 4.350 0.002 0.000 0.193 708 E C 2.218 178.766 176.600 -0.087 0.000 0.985 708 E CA 0.168 56.545 56.400 -0.038 0.000 0.814 708 E CB -0.387 29.282 29.700 -0.053 0.000 0.752 708 E HN 0.140 nan 8.360 nan 0.000 0.466 709 L N 0.471 121.532 121.223 -0.270 0.000 2.079 709 L HA -0.173 4.168 4.340 0.002 0.000 0.210 709 L C 1.998 178.734 176.870 -0.223 0.000 1.081 709 L CA 1.467 56.077 54.840 -0.382 0.000 0.752 709 L CB -0.593 41.084 42.059 -0.636 0.000 0.896 709 L HN -0.072 nan 8.230 nan 0.000 0.433 710 F N 0.255 120.171 119.950 -0.056 0.000 2.069 710 F HA -0.236 4.293 4.527 0.002 0.000 0.298 710 F C 2.622 178.540 175.800 0.197 0.000 1.113 710 F CA 1.977 60.046 58.000 0.115 0.000 1.214 710 F CB -1.103 37.955 39.000 0.096 0.000 0.978 710 F HN 0.083 nan 8.300 nan 0.000 0.474 711 K N 0.661 121.248 120.400 0.311 0.000 2.009 711 K HA -0.190 4.131 4.320 0.002 0.000 0.210 711 K C 2.119 178.825 176.600 0.177 0.000 1.049 711 K CA 1.524 57.931 56.287 0.199 0.000 0.929 711 K CB -0.490 32.096 32.500 0.144 0.000 0.714 711 K HN 0.218 nan 8.250 nan 0.000 0.440 712 L N 0.984 122.306 121.223 0.165 0.000 1.997 712 L HA -0.279 4.062 4.340 0.002 0.000 0.216 712 L C 2.522 179.517 176.870 0.209 0.000 1.074 712 L CA 1.498 56.482 54.840 0.240 0.000 0.763 712 L CB -0.655 41.480 42.059 0.126 0.000 0.890 712 L HN 0.273 nan 8.230 nan 0.000 0.434 713 L N -0.530 120.788 121.223 0.159 0.000 2.042 713 L HA -0.240 4.101 4.340 0.002 0.000 0.210 713 L C 2.703 179.645 176.870 0.120 0.000 1.076 713 L CA 1.462 56.405 54.840 0.173 0.000 0.749 713 L CB -0.579 41.605 42.059 0.208 0.000 0.893 713 L HN 0.263 nan 8.230 nan 0.000 0.432 714 K N 0.274 120.739 120.400 0.108 0.000 2.026 714 K HA -0.195 4.126 4.320 0.002 0.000 0.208 714 K C 1.956 178.541 176.600 -0.025 0.000 1.048 714 K CA 1.598 57.882 56.287 -0.005 0.000 0.929 714 K CB -0.189 32.306 32.500 -0.008 0.000 0.713 714 K HN 0.364 nan 8.250 nan 0.000 0.439 715 E N -0.599 119.593 120.200 -0.013 0.000 2.267 715 E HA -0.131 4.220 4.350 0.002 0.000 0.197 715 E C 0.932 177.410 176.600 -0.203 0.000 0.998 715 E CA 0.792 57.124 56.400 -0.113 0.000 0.830 715 E CB -0.000 29.616 29.700 -0.139 0.000 0.751 715 E HN 0.579 nan 8.360 nan 0.000 0.491 716 G N 1.041 109.766 108.800 -0.125 0.000 2.138 716 G HA2 -0.179 3.782 3.960 0.002 0.000 0.193 716 G HA3 -0.179 3.782 3.960 0.002 0.000 0.193 716 G C -0.162 174.687 174.900 -0.086 0.000 0.998 716 G CA -0.390 44.657 45.100 -0.090 0.000 0.668 716 G HN 0.228 nan 8.290 nan 0.000 0.516 717 H N 0.642 119.742 119.070 0.050 0.000 2.707 717 H HA 0.574 5.131 4.556 0.002 0.000 0.359 717 H C 0.723 176.062 175.328 0.019 0.000 1.113 717 H CA 0.310 56.381 56.048 0.037 0.000 1.422 717 H CB 0.769 30.554 29.762 0.038 0.000 1.443 717 H HN 0.225 nan 8.280 nan 0.000 0.591 718 R N 2.080 122.652 120.500 0.120 0.000 2.698 718 R HA 0.274 4.615 4.340 0.002 0.000 0.275 718 R C 0.034 176.253 176.300 -0.135 0.000 1.001 718 R CA -0.925 55.127 56.100 -0.080 0.000 0.896 718 R CB 1.909 32.238 30.300 0.049 0.000 1.218 718 R HN 0.598 nan 8.270 nan 0.000 0.462 719 M N 1.977 121.282 119.600 -0.492 0.000 2.250 719 M HA 0.018 4.499 4.480 0.002 0.000 0.337 719 M C 0.252 176.622 176.300 0.117 0.000 1.161 719 M CA 0.689 55.737 55.300 -0.418 0.000 1.088 719 M CB 0.181 32.190 32.600 -0.986 0.000 1.639 719 M HN 0.277 nan 8.290 nan 0.000 0.447 720 D N 2.266 122.738 120.400 0.121 0.000 2.363 720 D HA 0.069 4.710 4.640 0.002 0.000 0.240 720 D C -0.076 176.291 176.300 0.112 0.000 1.236 720 D CA -0.028 54.050 54.000 0.130 0.000 0.927 720 D CB 0.551 41.370 40.800 0.033 0.000 1.150 720 D HN 0.425 nan 8.370 nan 0.000 0.458 721 K N 1.047 121.172 120.400 -0.459 0.000 2.339 721 K HA 0.200 4.521 4.320 0.002 0.000 0.286 721 K C -2.403 174.050 176.600 -0.245 0.000 1.050 721 K CA -1.195 54.636 56.287 -0.761 0.000 0.956 721 K CB 0.382 32.120 32.500 -1.271 0.000 0.990 721 K HN 0.006 nan 8.250 nan 0.000 0.475 722 P HA -0.051 nan 4.420 nan 0.000 0.266 722 P C -0.956 176.252 177.300 -0.152 0.000 1.195 722 P CA -0.148 62.847 63.100 -0.175 0.000 0.768 722 P CB 0.700 32.257 31.700 -0.237 0.000 0.838 723 S N 2.454 118.080 115.700 -0.124 0.000 2.537 723 S HA 0.042 4.513 4.470 0.002 0.000 0.286 723 S C 0.587 175.138 174.600 -0.081 0.000 1.299 723 S CA -0.304 57.838 58.200 -0.097 0.000 1.067 723 S CB -0.399 62.755 63.200 -0.076 0.000 0.864 723 S HN 0.579 nan 8.310 nan 0.000 0.494 724 N N -1.336 117.318 118.700 -0.077 0.000 2.901 724 N HA -0.171 4.570 4.740 0.002 0.000 0.248 724 N C -0.285 175.181 175.510 -0.073 0.000 1.044 724 N CA 0.980 53.995 53.050 -0.058 0.000 0.847 724 N CB -2.039 36.429 38.487 -0.032 0.000 1.127 724 N HN 0.793 nan 8.380 nan 0.000 0.562 725 C N 2.169 121.392 119.300 -0.128 0.000 2.319 725 C HA 0.578 5.039 4.460 0.002 0.000 0.335 725 C C 1.392 176.263 174.990 -0.199 0.000 1.274 725 C CA 0.157 59.041 59.018 -0.223 0.000 1.806 725 C CB 0.205 27.773 27.740 -0.287 0.000 2.329 725 C HN 0.462 nan 8.230 nan 0.000 0.524 726 T N 3.544 117.970 114.554 -0.213 0.000 2.856 726 T HA 0.116 4.467 4.350 0.002 0.000 0.306 726 T C 1.180 175.823 174.700 -0.095 0.000 1.062 726 T CA -0.171 61.849 62.100 -0.133 0.000 1.083 726 T CB 0.530 69.328 68.868 -0.116 0.000 0.984 726 T HN 0.783 nan 8.240 nan 0.000 0.542 727 N N 0.658 119.334 118.700 -0.040 0.000 2.188 727 N HA -0.121 4.620 4.740 0.002 0.000 0.184 727 N C 1.773 177.293 175.510 0.017 0.000 1.018 727 N CA 1.312 54.377 53.050 0.026 0.000 0.858 727 N CB -0.266 38.234 38.487 0.022 0.000 0.989 727 N HN 0.884 nan 8.380 nan 0.000 0.426 728 E N 1.121 121.305 120.200 -0.027 0.000 2.051 728 E HA -0.106 4.246 4.350 0.002 0.000 0.192 728 E C 2.107 178.666 176.600 -0.068 0.000 0.991 728 E CA 0.709 57.086 56.400 -0.038 0.000 0.799 728 E CB -0.019 29.661 29.700 -0.033 0.000 0.748 728 E HN 0.233 nan 8.360 nan 0.000 0.449 729 L N -0.016 121.136 121.223 -0.118 0.000 2.046 729 L HA -0.195 4.146 4.340 0.002 0.000 0.208 729 L C 2.601 179.367 176.870 -0.173 0.000 1.077 729 L CA 1.372 56.094 54.840 -0.197 0.000 0.747 729 L CB -0.553 41.219 42.059 -0.479 0.000 0.896 729 L HN 0.304 nan 8.230 nan 0.000 0.432 730 Y N 0.220 120.366 120.300 -0.256 0.000 2.200 730 Y HA -0.287 4.264 4.550 0.002 0.000 0.290 730 Y C 2.617 178.402 175.900 -0.192 0.000 1.137 730 Y CA 1.587 59.564 58.100 -0.205 0.000 1.163 730 Y CB -0.203 38.178 38.460 -0.131 0.000 0.988 730 Y HN 0.068 nan 8.280 nan 0.000 0.518 731 M N -0.551 118.929 119.600 -0.198 0.000 2.149 731 M HA -0.280 4.201 4.480 0.002 0.000 0.261 731 M C 2.354 178.478 176.300 -0.294 0.000 1.064 731 M CA 2.147 57.297 55.300 -0.249 0.000 1.102 731 M CB -0.213 32.328 32.600 -0.098 0.000 1.369 731 M HN 0.524 nan 8.290 nan 0.000 0.408 732 M N 0.064 119.520 119.600 -0.240 0.000 2.117 732 M HA -0.263 4.218 4.480 0.002 0.000 0.262 732 M C 2.015 178.070 176.300 -0.408 0.000 1.065 732 M CA 1.867 57.042 55.300 -0.209 0.000 1.114 732 M CB -0.085 32.461 32.600 -0.090 0.000 1.361 732 M HN 0.359 nan 8.290 nan 0.000 0.408 733 M N -0.436 118.783 119.600 -0.635 0.000 2.080 733 M HA -0.230 4.251 4.480 0.002 0.000 0.260 733 M C 2.042 177.419 176.300 -1.538 0.000 1.068 733 M CA 1.511 56.051 55.300 -1.267 0.000 1.109 733 M CB -0.541 31.223 32.600 -1.393 0.000 1.342 733 M HN 0.184 nan 8.290 nan 0.000 0.405 734 R N 0.597 120.517 120.500 -0.967 0.000 2.096 734 R HA -0.095 4.246 4.340 0.002 0.000 0.235 734 R C 1.589 177.733 176.300 -0.259 0.000 1.127 734 R CA 1.232 57.042 56.100 -0.484 0.000 0.968 734 R CB -1.164 28.900 30.300 -0.393 0.000 0.861 734 R HN 0.482 nan 8.270 nan 0.000 0.440 735 D N 0.278 120.533 120.400 -0.242 0.000 2.117 735 D HA -0.112 4.529 4.640 0.002 0.000 0.198 735 D C 1.930 178.211 176.300 -0.031 0.000 0.982 735 D CA 1.049 55.026 54.000 -0.040 0.000 0.828 735 D CB -0.267 40.494 40.800 -0.064 0.000 0.967 735 D HN 0.162 nan 8.370 nan 0.000 0.464 736 C N 0.397 119.565 119.300 -0.219 0.000 2.419 736 C HA -0.114 4.348 4.460 0.002 0.000 0.281 736 C C 1.666 176.632 174.990 -0.040 0.000 1.336 736 C CA -0.138 58.789 59.018 -0.151 0.000 1.770 736 C CB -0.978 26.599 27.740 -0.272 0.000 1.929 736 C HN 0.434 nan 8.230 nan 0.000 0.509 737 W N 0.379 121.512 121.300 -0.279 0.000 3.364 737 W HA 0.305 4.966 4.660 0.002 0.000 0.397 737 W C 0.687 177.209 176.519 0.006 0.000 1.107 737 W CA -0.908 56.076 57.345 -0.601 0.000 1.892 737 W CB -1.792 27.178 29.460 -0.817 0.000 1.027 737 W HN 0.486 nan 8.180 nan 0.000 0.761 738 H N 0.061 119.295 119.070 0.274 0.000 2.764 738 H HA 0.293 4.850 4.556 0.002 0.000 0.341 738 H C 1.570 177.104 175.328 0.344 0.000 1.072 738 H CA 0.736 56.928 56.048 0.239 0.000 1.444 738 H CB 1.558 31.398 29.762 0.130 0.000 1.458 738 H HN 0.087 nan 8.280 nan 0.000 0.572 739 A N 4.157 127.156 122.820 0.300 0.000 1.908 739 A HA -0.091 4.230 4.320 0.002 0.000 0.218 739 A C 0.634 178.353 177.584 0.226 0.000 1.181 739 A CA 1.227 53.412 52.037 0.246 0.000 0.627 739 A CB -0.156 18.916 19.000 0.119 0.000 0.818 739 A HN 0.394 nan 8.150 nan 0.000 0.445 740 V N 0.737 120.826 119.914 0.293 0.000 2.364 740 V HA 0.170 4.291 4.120 0.002 0.000 0.272 740 V C -1.555 174.620 176.094 0.136 0.000 1.036 740 V CA -1.054 61.346 62.300 0.167 0.000 0.880 740 V CB 1.257 33.151 31.823 0.118 0.000 0.991 740 V HN 0.195 nan 8.190 nan 0.000 0.460 741 P HA -0.185 nan 4.420 nan 0.000 0.214 741 P C 1.922 179.244 177.300 0.037 0.000 1.163 741 P CA 1.905 65.059 63.100 0.090 0.000 0.889 741 P CB 0.092 31.833 31.700 0.068 0.000 0.790 742 S N -1.090 114.618 115.700 0.014 0.000 2.440 742 S HA -0.254 4.217 4.470 0.002 0.000 0.240 742 S C 2.131 176.695 174.600 -0.061 0.000 1.014 742 S CA 1.434 59.625 58.200 -0.014 0.000 0.980 742 S CB -1.063 62.131 63.200 -0.010 0.000 0.775 742 S HN 0.090 nan 8.310 nan 0.000 0.499 743 Q N 1.476 121.212 119.800 -0.107 0.000 2.212 743 Q HA 0.200 4.541 4.340 0.002 0.000 0.199 743 Q C 0.674 176.525 176.000 -0.249 0.000 0.950 743 Q CA 0.406 56.047 55.803 -0.270 0.000 0.863 743 Q CB -0.052 28.333 28.738 -0.588 0.000 0.944 743 Q HN 0.596 nan 8.270 nan 0.000 0.465 744 R N 2.172 122.608 120.500 -0.106 0.000 2.698 744 R HA 0.098 4.439 4.340 0.002 0.000 0.266 744 R C -2.133 174.122 176.300 -0.075 0.000 1.026 744 R CA -1.040 55.040 56.100 -0.033 0.000 1.102 744 R CB -0.351 29.988 30.300 0.064 0.000 0.978 744 R HN 0.232 nan 8.270 nan 0.000 0.436 745 P HA 0.000 nan 4.420 nan 0.000 0.275 745 P C -0.368 176.830 177.300 -0.169 0.000 1.227 745 P CA -0.305 62.734 63.100 -0.101 0.000 0.781 745 P CB 1.012 32.666 31.700 -0.078 0.000 0.906 746 T N -0.469 113.998 114.554 -0.146 0.000 2.828 746 T HA 0.179 4.530 4.350 0.002 0.000 0.290 746 T C 1.118 175.687 174.700 -0.218 0.000 1.019 746 T CA -0.251 61.733 62.100 -0.193 0.000 1.031 746 T CB -0.015 68.803 68.868 -0.084 0.000 1.001 746 T HN 0.099 nan 8.240 nan 0.000 0.531 747 F N 0.461 120.344 119.950 -0.112 0.000 2.202 747 F HA 0.051 4.579 4.527 0.002 0.000 0.301 747 F C 2.535 178.245 175.800 -0.151 0.000 1.082 747 F CA 1.312 59.197 58.000 -0.192 0.000 1.313 747 F CB -0.522 38.349 39.000 -0.216 0.000 1.024 747 F HN 0.683 nan 8.300 nan 0.000 0.495 748 K N 0.496 120.932 120.400 0.060 0.000 2.002 748 K HA -0.229 4.092 4.320 0.002 0.000 0.209 748 K C 1.976 178.588 176.600 0.021 0.000 1.048 748 K CA 1.786 58.089 56.287 0.027 0.000 0.930 748 K CB -0.228 32.278 32.500 0.011 0.000 0.714 748 K HN 0.318 nan 8.250 nan 0.000 0.438 749 Q N 0.573 120.373 119.800 -0.001 0.000 2.084 749 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 749 Q C 2.318 178.330 176.000 0.019 0.000 0.978 749 Q CA 1.569 57.373 55.803 0.002 0.000 0.844 749 Q CB -0.175 28.551 28.738 -0.020 0.000 0.898 749 Q HN 0.333 nan 8.270 nan 0.000 0.426 750 L N 0.103 121.327 121.223 0.001 0.000 2.079 750 L HA -0.205 4.137 4.340 0.002 0.000 0.210 750 L C 2.330 179.256 176.870 0.093 0.000 1.081 750 L CA 0.808 55.667 54.840 0.033 0.000 0.752 750 L CB -0.483 41.546 42.059 -0.050 0.000 0.896 750 L HN 0.108 nan 8.230 nan 0.000 0.433 751 V N -0.364 119.596 119.914 0.076 0.000 2.427 751 V HA -0.228 3.893 4.120 0.002 0.000 0.248 751 V C 2.324 178.546 176.094 0.214 0.000 1.051 751 V CA 1.656 64.046 62.300 0.150 0.000 1.048 751 V CB -0.475 31.388 31.823 0.068 0.000 0.666 751 V HN 0.470 nan 8.190 nan 0.000 0.456 752 E N -0.015 120.259 120.200 0.122 0.000 2.072 752 E HA -0.205 4.146 4.350 0.002 0.000 0.191 752 E C 1.935 178.587 176.600 0.085 0.000 0.985 752 E CA 1.429 57.886 56.400 0.096 0.000 0.801 752 E CB -0.178 29.555 29.700 0.056 0.000 0.750 752 E HN 0.611 nan 8.360 nan 0.000 0.452 753 D N 0.910 121.360 120.400 0.083 0.000 2.103 753 D HA -0.097 4.544 4.640 0.002 0.000 0.199 753 D C 2.208 178.564 176.300 0.094 0.000 0.978 753 D CA 0.767 54.809 54.000 0.070 0.000 0.829 753 D CB -0.175 40.661 40.800 0.060 0.000 0.981 753 D HN 0.122 nan 8.370 nan 0.000 0.464 754 L N 0.786 122.107 121.223 0.163 0.000 2.079 754 L HA -0.206 4.135 4.340 0.002 0.000 0.210 754 L C 2.191 179.122 176.870 0.101 0.000 1.081 754 L CA 1.110 56.079 54.840 0.215 0.000 0.752 754 L CB -0.317 41.977 42.059 0.392 0.000 0.896 754 L HN -0.037 nan 8.230 nan 0.000 0.433 755 D N -0.074 120.366 120.400 0.066 0.000 2.144 755 D HA -0.233 4.408 4.640 0.002 0.000 0.199 755 D C 2.307 178.529 176.300 -0.131 0.000 0.984 755 D CA 1.156 55.029 54.000 -0.212 0.000 0.834 755 D CB 0.099 40.865 40.800 -0.056 0.000 0.955 755 D HN 0.089 nan 8.370 nan 0.000 0.465 756 R N -0.043 120.437 120.500 -0.034 0.000 2.066 756 R HA -0.046 4.295 4.340 0.002 0.000 0.232 756 R C 2.434 178.720 176.300 -0.024 0.000 1.131 756 R CA 1.181 57.266 56.100 -0.025 0.000 0.955 756 R CB -0.317 29.983 30.300 0.000 0.000 0.851 756 R HN 0.239 nan 8.270 nan 0.000 0.432 757 I N 0.628 121.197 120.570 -0.001 0.000 2.163 757 I HA -0.275 3.896 4.170 0.002 0.000 0.243 757 I C 2.250 178.366 176.117 -0.001 0.000 1.085 757 I CA 1.183 62.489 61.300 0.011 0.000 1.347 757 I CB -0.251 37.776 38.000 0.046 0.000 1.044 757 I HN 0.062 nan 8.210 nan 0.000 0.408 758 V N 1.132 121.029 119.914 -0.029 0.000 2.469 758 V HA -0.295 3.826 4.120 0.002 0.000 0.251 758 V C 2.654 178.711 176.094 -0.062 0.000 1.064 758 V CA 1.968 64.236 62.300 -0.052 0.000 1.066 758 V CB -1.050 30.678 31.823 -0.159 0.000 0.667 758 V HN 0.518 nan 8.190 nan 0.000 0.461 759 A N -0.511 122.264 122.820 -0.076 0.000 2.014 759 A HA 0.082 4.403 4.320 0.002 0.000 0.218 759 A C 1.487 179.052 177.584 -0.031 0.000 1.163 759 A CA 0.864 52.866 52.037 -0.059 0.000 0.652 759 A CB -0.280 18.683 19.000 -0.062 0.000 0.808 759 A HN 0.523 nan 8.150 nan 0.000 0.449 760 L N 1.454 122.664 121.223 -0.022 0.000 2.701 760 L HA 0.330 4.671 4.340 0.002 0.000 0.237 760 L C -0.853 176.014 176.870 -0.004 0.000 1.204 760 L CA -0.218 54.615 54.840 -0.012 0.000 1.109 760 L CB 0.159 42.212 42.059 -0.010 0.000 1.409 760 L HN 0.051 nan 8.230 nan 0.000 0.428 761 T N -1.259 113.294 114.554 -0.002 0.000 2.932 761 T HA 0.165 4.516 4.350 0.002 0.000 0.318 761 T C -0.561 174.144 174.700 0.007 0.000 1.265 761 T CA -0.524 61.581 62.100 0.008 0.000 1.036 761 T CB 2.346 71.228 68.868 0.023 0.000 1.209 761 T HN 0.139 nan 8.240 nan 0.000 0.484 762 S N 2.233 117.939 115.700 0.010 0.000 2.545 762 S HA 0.345 4.816 4.470 0.002 0.000 0.275 762 S C 0.675 175.282 174.600 0.012 0.000 1.299 762 S CA -0.399 57.806 58.200 0.008 0.000 1.048 762 S CB -0.220 62.983 63.200 0.006 0.000 0.938 762 S HN 0.623 nan 8.310 nan 0.000 0.496 763 N N 0.000 118.706 118.700 0.009 0.000 1.763 763 N HA 0.000 4.741 4.740 0.002 0.000 0.220 763 N CA 0.000 53.057 53.050 0.012 0.000 0.885 763 N CB 0.000 38.492 38.487 0.008 0.000 1.341 763 N HN 0.000 nan 8.380 nan 0.000 0.667