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 2hez_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGVRFSDDEG NTYFGRNLDW SFSYGETILV TPRGYHYDTV FGAGGKAKPN DATA SEQUENCE AVIGVGVVMA DRPMYFDCAN EHGLAIAGLN FPGYASFVHE PVEGTENVAT DATA SEQUENCE FEFPLWVARN FDSVDEVEET LRNVTLVSQI VPGQQESLLH WFIGDGKRSI DATA SEQUENCE VVEQMADGMH VHHDDVDVLT NQPTFDFHME NLRNYMCVSN EMAEPTSWGK DATA SEQUENCE ASLTAWGAGV GMHGIPGDVS SPSRFVRVAY TNAHYPQQND EAANVSRLFH DATA SEQUENCE TLGSVQMVDG MAKMGDGQFE RTLFTSGYSS KTNTYYMNTY DDPAIRSYAM DATA SEQUENCE ADYDMDSSEL ISVAR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.538 174.700 -0.269 0.000 1.109 2 T CA 0.000 61.987 62.100 -0.188 0.000 1.349 2 T CB 0.000 68.768 68.868 -0.166 0.000 0.612 3 G N 0.689 109.210 108.800 -0.465 0.000 2.495 3 G HA2 0.740 4.699 3.960 -0.001 0.000 0.318 3 G HA3 0.740 4.699 3.960 -0.001 0.000 0.318 3 G C -1.456 172.968 174.900 -0.794 0.000 1.257 3 G CA -0.673 44.038 45.100 -0.648 0.000 0.962 3 G HN 0.732 nan 8.290 nan 0.000 0.483 4 V N 1.224 120.868 119.914 -0.450 0.000 2.888 4 V HA 0.793 4.912 4.120 -0.001 0.000 0.309 4 V C -0.346 175.752 176.094 0.006 0.000 1.114 4 V CA -0.933 61.258 62.300 -0.182 0.000 0.940 4 V CB 2.315 34.060 31.823 -0.131 0.000 1.021 4 V HN 1.172 nan 8.190 nan 0.000 0.426 5 R N 3.159 123.775 120.500 0.194 0.000 2.740 5 R HA 0.910 5.249 4.340 -0.001 0.000 0.273 5 R C -1.501 174.918 176.300 0.198 0.000 0.998 5 R CA -0.652 55.501 56.100 0.090 0.000 0.900 5 R CB 2.120 32.489 30.300 0.115 0.000 1.223 5 R HN 0.622 nan 8.270 nan 0.000 0.466 6 F N -2.016 118.004 119.950 0.116 0.000 2.985 6 F HA 0.793 5.319 4.527 -0.002 0.000 0.322 6 F C -1.147 174.741 175.800 0.146 0.000 1.187 6 F CA -1.147 56.905 58.000 0.087 0.000 0.910 6 F CB 1.314 40.322 39.000 0.014 0.000 1.411 6 F HN 0.596 nan 8.300 nan 0.000 0.492 7 S N -0.507 115.447 115.700 0.425 0.000 2.671 7 S HA 0.590 5.059 4.470 -0.001 0.000 0.299 7 S C -1.405 173.434 174.600 0.398 0.000 1.116 7 S CA -0.454 57.932 58.200 0.310 0.000 0.912 7 S CB 1.438 64.741 63.200 0.171 0.000 1.130 7 S HN 0.865 nan 8.310 nan 0.000 0.501 8 D N 0.198 120.798 120.400 0.332 0.000 2.530 8 D HA 0.234 4.873 4.640 -0.001 0.000 0.282 8 D C 0.468 176.852 176.300 0.140 0.000 1.204 8 D CA -0.309 53.832 54.000 0.236 0.000 1.093 8 D CB -0.266 40.699 40.800 0.275 0.000 1.154 8 D HN 0.468 nan 8.370 nan 0.000 0.593 9 D N -1.767 118.695 120.400 0.103 0.000 2.363 9 D HA -0.055 4.585 4.640 -0.001 0.000 0.220 9 D C 0.540 176.876 176.300 0.059 0.000 0.994 9 D CA 0.498 54.539 54.000 0.069 0.000 0.890 9 D CB -0.287 40.545 40.800 0.053 0.000 0.906 9 D HN 0.520 nan 8.370 nan 0.000 0.530 10 E N -0.631 119.610 120.200 0.068 0.000 2.651 10 E HA 0.361 4.711 4.350 -0.001 0.000 0.208 10 E C 0.851 177.473 176.600 0.037 0.000 0.997 10 E CA 0.060 56.488 56.400 0.048 0.000 1.020 10 E CB 0.411 30.140 29.700 0.048 0.000 1.052 10 E HN 0.250 nan 8.360 nan 0.000 0.465 11 G N 1.223 110.049 108.800 0.043 0.000 2.168 11 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 11 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 11 G C -0.115 174.786 174.900 0.001 0.000 0.997 11 G CA 0.387 45.502 45.100 0.025 0.000 0.708 11 G HN 0.331 nan 8.290 nan 0.000 0.520 12 N N 0.508 119.206 118.700 -0.004 0.000 2.529 12 N HA 0.491 5.230 4.740 -0.001 0.000 0.278 12 N C 0.253 175.640 175.510 -0.205 0.000 1.146 12 N CA 0.253 53.232 53.050 -0.119 0.000 0.980 12 N CB 0.695 39.078 38.487 -0.174 0.000 1.124 12 N HN 0.119 nan 8.380 nan 0.000 0.458 13 T N 2.101 116.476 114.554 -0.298 0.000 2.814 13 T HA 0.165 4.514 4.350 -0.001 0.000 0.297 13 T C -0.766 173.544 174.700 -0.649 0.000 0.956 13 T CA 0.253 62.188 62.100 -0.276 0.000 1.123 13 T CB -0.172 68.660 68.868 -0.059 0.000 0.902 13 T HN 0.244 nan 8.240 nan 0.000 0.528 14 Y N 2.606 122.714 120.300 -0.320 0.000 2.341 14 Y HA 0.628 5.177 4.550 -0.002 0.000 0.338 14 Y C -0.429 175.254 175.900 -0.361 0.000 0.965 14 Y CA -1.403 56.399 58.100 -0.496 0.000 1.108 14 Y CB 1.418 39.304 38.460 -0.957 0.000 1.180 14 Y HN 0.698 nan 8.280 nan 0.000 0.458 15 F N 1.800 121.665 119.950 -0.142 0.000 2.596 15 F HA 0.847 5.373 4.527 -0.002 0.000 0.311 15 F C -0.374 175.429 175.800 0.004 0.000 1.116 15 F CA -0.390 57.594 58.000 -0.026 0.000 0.957 15 F CB 1.848 40.884 39.000 0.060 0.000 1.250 15 F HN 0.591 nan 8.300 nan 0.000 0.444 16 G N 3.415 112.066 108.800 -0.249 0.000 2.619 16 G HA2 0.676 4.635 3.960 -0.001 0.000 0.305 16 G HA3 0.676 4.635 3.960 -0.001 0.000 0.305 16 G C -2.219 172.543 174.900 -0.230 0.000 1.330 16 G CA -1.020 44.007 45.100 -0.122 0.000 0.789 16 G HN 0.945 nan 8.290 nan 0.000 0.487 17 R N -0.936 119.498 120.500 -0.109 0.000 2.634 17 R HA 0.538 4.877 4.340 -0.001 0.000 0.263 17 R C -1.750 174.494 176.300 -0.092 0.000 1.060 17 R CA -0.896 55.149 56.100 -0.093 0.000 0.898 17 R CB 0.590 30.913 30.300 0.039 0.000 1.253 17 R HN 0.385 nan 8.270 nan 0.000 0.461 18 N N 1.533 120.150 118.700 -0.138 0.000 2.498 18 N HA 0.364 5.104 4.740 -0.001 0.000 0.287 18 N C -1.157 174.199 175.510 -0.256 0.000 1.097 18 N CA -0.635 52.320 53.050 -0.158 0.000 0.973 18 N CB 1.603 40.028 38.487 -0.104 0.000 1.153 18 N HN 0.646 nan 8.380 nan 0.000 0.472 19 L N 1.969 122.895 121.223 -0.495 0.000 2.276 19 L HA 0.381 4.721 4.340 -0.001 0.000 0.286 19 L C -1.017 175.692 176.870 -0.268 0.000 1.024 19 L CA -0.544 53.964 54.840 -0.553 0.000 0.826 19 L CB 0.523 41.860 42.059 -1.203 0.000 1.211 19 L HN 0.334 nan 8.230 nan 0.000 0.422 20 D N 5.979 126.331 120.400 -0.081 0.000 2.256 20 D HA 0.412 5.052 4.640 -0.001 0.000 0.240 20 D C -1.110 175.347 176.300 0.261 0.000 1.062 20 D CA 0.051 54.087 54.000 0.059 0.000 0.832 20 D CB 1.756 42.593 40.800 0.062 0.000 1.135 20 D HN 0.530 nan 8.370 nan 0.000 0.484 21 W N 0.524 121.791 121.300 -0.054 0.000 2.882 21 W HA -0.043 4.617 4.660 -0.001 0.000 0.382 21 W C 0.445 176.983 176.519 0.030 0.000 1.143 21 W CA -0.473 56.859 57.345 -0.021 0.000 1.155 21 W CB 0.947 30.374 29.460 -0.055 0.000 1.466 21 W HN 0.291 nan 8.180 nan 0.000 0.570 22 S N 0.811 116.251 115.700 -0.433 0.000 2.406 22 S HA 0.041 4.510 4.470 -0.001 0.000 0.228 22 S C 0.021 174.763 174.600 0.236 0.000 1.020 22 S CA 1.134 59.267 58.200 -0.110 0.000 0.965 22 S CB 0.507 63.596 63.200 -0.184 0.000 0.798 22 S HN 0.423 nan 8.310 nan 0.000 0.488 23 F N 1.046 121.118 119.950 0.203 0.000 2.690 23 F HA 0.517 5.043 4.527 -0.001 0.000 0.311 23 F C -1.180 174.831 175.800 0.353 0.000 1.111 23 F CA -0.633 57.510 58.000 0.237 0.000 1.003 23 F CB 1.307 40.412 39.000 0.174 0.000 1.283 23 F HN 0.150 nan 8.300 nan 0.000 0.442 24 S N 3.616 119.040 115.700 -0.461 0.000 2.661 24 S HA 0.937 5.406 4.470 -0.001 0.000 0.285 24 S C -1.485 172.823 174.600 -0.487 0.000 1.138 24 S CA -0.528 57.513 58.200 -0.265 0.000 0.855 24 S CB 2.623 65.809 63.200 -0.023 0.000 1.136 24 S HN 1.456 nan 8.310 nan 0.000 0.484 25 Y N -2.418 117.714 120.300 -0.280 0.000 2.604 25 Y HA 0.677 5.226 4.550 -0.001 0.000 0.331 25 Y C 0.534 176.422 175.900 -0.019 0.000 1.158 25 Y CA -0.487 57.513 58.100 -0.166 0.000 1.056 25 Y CB 0.735 39.118 38.460 -0.128 0.000 1.330 25 Y HN 1.712 nan 8.280 nan 0.000 0.457 26 G N 0.882 109.526 108.800 -0.260 0.000 2.268 26 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.240 26 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.240 26 G C 0.024 174.787 174.900 -0.227 0.000 1.010 26 G CA 0.256 45.174 45.100 -0.303 0.000 0.618 26 G HN 1.142 nan 8.290 nan 0.000 0.516 27 E N 1.629 121.728 120.200 -0.168 0.000 2.398 27 E HA 0.484 4.833 4.350 -0.001 0.000 0.263 27 E C 0.168 176.658 176.600 -0.183 0.000 1.046 27 E CA 0.864 57.166 56.400 -0.165 0.000 0.908 27 E CB 1.013 30.766 29.700 0.089 0.000 0.963 27 E HN 1.014 nan 8.360 nan 0.000 0.431 28 T N -0.562 113.841 114.554 -0.252 0.000 2.843 28 T HA 0.371 4.720 4.350 -0.001 0.000 0.302 28 T C 0.145 174.653 174.700 -0.320 0.000 1.232 28 T CA -1.051 60.898 62.100 -0.252 0.000 1.009 28 T CB 0.787 69.534 68.868 -0.202 0.000 1.254 28 T HN 0.366 nan 8.240 nan 0.000 0.504 29 I N 1.749 122.082 120.570 -0.396 0.000 2.821 29 I HA 0.181 4.350 4.170 -0.001 0.000 0.294 29 I C -0.221 175.668 176.117 -0.381 0.000 1.210 29 I CA -0.098 60.910 61.300 -0.487 0.000 1.430 29 I CB 0.100 37.591 38.000 -0.848 0.000 1.356 29 I HN 0.613 nan 8.210 nan 0.000 0.563 30 L N 8.275 129.306 121.223 -0.321 0.000 2.404 30 L HA 0.428 4.767 4.340 -0.001 0.000 0.272 30 L C -0.495 176.234 176.870 -0.235 0.000 0.980 30 L CA -0.359 54.314 54.840 -0.279 0.000 0.836 30 L CB 1.770 43.638 42.059 -0.320 0.000 1.238 30 L HN 0.242 nan 8.230 nan 0.000 0.408 31 V N 3.418 123.141 119.914 -0.317 0.000 2.509 31 V HA 0.512 4.632 4.120 -0.001 0.000 0.284 31 V C 0.117 176.069 176.094 -0.237 0.000 1.047 31 V CA -0.324 61.788 62.300 -0.314 0.000 0.952 31 V CB 1.567 33.122 31.823 -0.448 0.000 0.988 31 V HN 0.801 nan 8.190 nan 0.000 0.469 32 T N 7.091 121.528 114.554 -0.195 0.000 2.977 32 T HA 0.348 4.697 4.350 -0.001 0.000 0.346 32 T C -2.566 172.047 174.700 -0.145 0.000 1.140 32 T CA -0.949 61.008 62.100 -0.237 0.000 1.040 32 T CB 1.328 70.043 68.868 -0.255 0.000 1.046 32 T HN 0.514 nan 8.240 nan 0.000 0.494 33 P HA 0.276 nan 4.420 nan 0.000 0.274 33 P C 0.782 178.106 177.300 0.039 0.000 1.237 33 P CA -0.547 62.548 63.100 -0.009 0.000 0.793 33 P CB 1.423 33.140 31.700 0.027 0.000 0.977 34 R N 1.449 121.961 120.500 0.020 0.000 2.117 34 R HA -0.101 4.238 4.340 -0.001 0.000 0.243 34 R C 1.929 178.270 176.300 0.068 0.000 1.143 34 R CA 1.934 58.049 56.100 0.026 0.000 0.968 34 R CB -0.981 29.321 30.300 0.004 0.000 0.863 34 R HN 0.645 nan 8.270 nan 0.000 0.444 35 G N -0.360 108.488 108.800 0.079 0.000 3.379 35 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.253 35 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.253 35 G C -0.388 174.593 174.900 0.136 0.000 1.262 35 G CA -0.402 44.751 45.100 0.089 0.000 0.959 35 G HN 0.239 nan 8.290 nan 0.000 0.524 36 Y N 0.275 120.596 120.300 0.036 0.000 2.310 36 Y HA 0.571 5.121 4.550 -0.001 0.000 0.326 36 Y C -0.193 175.765 175.900 0.096 0.000 1.151 36 Y CA -1.647 56.484 58.100 0.051 0.000 1.195 36 Y CB 0.928 39.394 38.460 0.009 0.000 1.210 36 Y HN 0.170 nan 8.280 nan 0.000 0.483 37 H N 5.942 124.641 119.070 -0.619 0.000 2.705 37 H HA 0.193 4.748 4.556 -0.001 0.000 0.291 37 H C -1.779 173.152 175.328 -0.661 0.000 1.085 37 H CA -0.311 55.455 56.048 -0.470 0.000 1.357 37 H CB 0.058 29.669 29.762 -0.253 0.000 1.419 37 H HN 0.657 nan 8.280 nan 0.000 0.462 38 Y N 5.485 125.254 120.300 -0.885 0.000 2.454 38 Y HA 0.213 4.762 4.550 -0.001 0.000 0.345 38 Y C -0.762 174.887 175.900 -0.418 0.000 0.970 38 Y CA -1.328 56.509 58.100 -0.439 0.000 1.204 38 Y CB 0.310 38.781 38.460 0.020 0.000 1.122 38 Y HN 0.662 nan 8.280 nan 0.000 0.514 39 D N 4.382 124.415 120.400 -0.611 0.000 2.280 39 D HA 0.091 4.730 4.640 -0.001 0.000 0.243 39 D C 0.063 175.808 176.300 -0.925 0.000 1.129 39 D CA -0.041 53.589 54.000 -0.617 0.000 0.848 39 D CB 1.166 41.829 40.800 -0.229 0.000 1.107 39 D HN 0.590 nan 8.370 nan 0.000 0.471 40 T N -1.132 112.953 114.554 -0.783 0.000 2.814 40 T HA 0.112 4.461 4.350 -0.001 0.000 0.297 40 T C 1.645 176.152 174.700 -0.320 0.000 0.956 40 T CA -0.827 60.922 62.100 -0.586 0.000 1.123 40 T CB 1.059 69.753 68.868 -0.290 0.000 0.902 40 T HN 0.072 nan 8.240 nan 0.000 0.528 41 V N 2.356 122.112 119.914 -0.264 0.000 2.439 41 V HA -0.118 4.002 4.120 -0.001 0.000 0.253 41 V C 1.130 176.821 176.094 -0.672 0.000 1.074 41 V CA 1.725 63.775 62.300 -0.416 0.000 1.076 41 V CB -0.985 30.567 31.823 -0.452 0.000 0.664 41 V HN 0.947 nan 8.190 nan 0.000 0.461 42 F N -0.307 119.566 119.950 -0.129 0.000 2.835 42 F HA 0.577 5.103 4.527 -0.001 0.000 0.342 42 F C 1.341 177.074 175.800 -0.111 0.000 1.202 42 F CA 0.008 57.943 58.000 -0.109 0.000 1.240 42 F CB 0.272 39.200 39.000 -0.121 0.000 1.005 42 F HN 0.132 nan 8.300 nan 0.000 0.507 43 G N 1.525 110.313 108.800 -0.021 0.000 2.350 43 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.298 43 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.298 43 G C 0.202 175.100 174.900 -0.004 0.000 1.037 43 G CA 0.119 45.202 45.100 -0.029 0.000 1.074 43 G HN 0.730 nan 8.290 nan 0.000 0.511 44 A N -0.103 122.700 122.820 -0.027 0.000 2.293 44 A HA 0.908 5.228 4.320 -0.001 0.000 0.302 44 A C 1.285 178.942 177.584 0.122 0.000 1.119 44 A CA 0.482 52.515 52.037 -0.006 0.000 0.823 44 A CB 0.743 19.618 19.000 -0.208 0.000 1.097 44 A HN 1.892 nan 8.150 nan 0.000 0.491 45 G N -0.546 108.377 108.800 0.204 0.000 2.690 45 G HA2 0.433 4.392 3.960 -0.001 0.000 0.239 45 G HA3 0.433 4.392 3.960 -0.001 0.000 0.239 45 G C 0.540 175.602 174.900 0.271 0.000 1.233 45 G CA 0.380 45.604 45.100 0.208 0.000 0.847 45 G HN 1.263 nan 8.290 nan 0.000 0.588 46 G N -0.868 107.994 108.800 0.103 0.000 3.364 46 G HA2 0.625 4.584 3.960 -0.001 0.000 0.191 46 G HA3 0.625 4.584 3.960 -0.001 0.000 0.191 46 G C -0.412 174.422 174.900 -0.110 0.000 1.352 46 G CA 0.130 45.243 45.100 0.021 0.000 0.758 46 G HN 0.990 nan 8.290 nan 0.000 0.730 47 K N -1.587 118.754 120.400 -0.098 0.000 2.619 47 K HA 0.435 4.754 4.320 -0.001 0.000 0.279 47 K C 0.498 177.051 176.600 -0.079 0.000 1.071 47 K CA 0.368 56.573 56.287 -0.137 0.000 1.039 47 K CB 0.678 33.034 32.500 -0.239 0.000 1.392 47 K HN 0.731 nan 8.250 nan 0.000 0.427 48 A N 4.214 127.001 122.820 -0.055 0.000 1.884 48 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 48 A C 0.179 177.749 177.584 -0.023 0.000 1.197 48 A CA 1.357 53.378 52.037 -0.027 0.000 0.637 48 A CB -0.313 18.673 19.000 -0.023 0.000 0.827 48 A HN 0.578 nan 8.150 nan 0.000 0.450 49 K N 0.641 121.019 120.400 -0.036 0.000 2.334 49 K HA 0.401 4.720 4.320 -0.001 0.000 0.265 49 K C -2.933 173.640 176.600 -0.046 0.000 1.039 49 K CA -1.977 54.294 56.287 -0.026 0.000 0.920 49 K CB 1.292 33.783 32.500 -0.015 0.000 1.160 49 K HN 0.165 nan 8.250 nan 0.000 0.451 50 P HA 0.056 nan 4.420 nan 0.000 0.274 50 P C -0.658 176.589 177.300 -0.088 0.000 1.231 50 P CA -0.443 62.617 63.100 -0.067 0.000 0.790 50 P CB 0.523 32.211 31.700 -0.021 0.000 0.951 51 N N 0.444 119.060 118.700 -0.140 0.000 2.508 51 N HA 0.253 4.992 4.740 -0.001 0.000 0.264 51 N C 0.088 175.488 175.510 -0.183 0.000 1.216 51 N CA -0.134 52.796 53.050 -0.200 0.000 0.943 51 N CB 0.440 38.763 38.487 -0.273 0.000 1.113 51 N HN 0.421 nan 8.380 nan 0.000 0.447 52 A N 1.318 124.020 122.820 -0.196 0.000 2.462 52 A HA 0.392 4.711 4.320 -0.001 0.000 0.243 52 A C -0.037 177.412 177.584 -0.225 0.000 1.076 52 A CA -0.165 51.773 52.037 -0.166 0.000 0.773 52 A CB 0.331 19.254 19.000 -0.127 0.000 1.010 52 A HN 0.405 nan 8.150 nan 0.000 0.493 53 V N 3.307 123.085 119.914 -0.226 0.000 2.760 53 V HA 0.554 4.673 4.120 -0.001 0.000 0.309 53 V C -0.342 175.540 176.094 -0.352 0.000 1.077 53 V CA -0.368 61.739 62.300 -0.321 0.000 0.910 53 V CB 1.721 33.359 31.823 -0.307 0.000 1.008 53 V HN 0.873 nan 8.190 nan 0.000 0.424 54 I N 2.125 122.397 120.570 -0.496 0.000 2.828 54 I HA 0.939 5.109 4.170 -0.001 0.000 0.302 54 I C 0.229 175.728 176.117 -1.031 0.000 1.101 54 I CA 0.013 60.961 61.300 -0.587 0.000 1.031 54 I CB 2.311 40.053 38.000 -0.429 0.000 1.231 54 I HN 0.830 nan 8.210 nan 0.000 0.427 55 G N 4.579 112.743 108.800 -1.059 0.000 2.500 55 G HA2 0.483 4.442 3.960 -0.001 0.000 0.299 55 G HA3 0.483 4.442 3.960 -0.001 0.000 0.299 55 G C -2.058 172.527 174.900 -0.525 0.000 1.242 55 G CA -0.397 43.975 45.100 -1.214 0.000 0.859 55 G HN 0.426 nan 8.290 nan 0.000 0.481 56 V N 0.492 120.333 119.914 -0.121 0.000 2.495 56 V HA 0.902 5.022 4.120 -0.001 0.000 0.298 56 V C 0.686 176.735 176.094 -0.075 0.000 1.031 56 V CA 0.689 62.953 62.300 -0.060 0.000 0.871 56 V CB 0.901 32.703 31.823 -0.036 0.000 0.988 56 V HN 1.717 nan 8.190 nan 0.000 0.432 57 G N 2.752 111.325 108.800 -0.378 0.000 2.489 57 G HA2 0.592 4.552 3.960 -0.001 0.000 0.305 57 G HA3 0.592 4.552 3.960 -0.001 0.000 0.305 57 G C -2.062 172.447 174.900 -0.652 0.000 1.311 57 G CA -0.316 44.349 45.100 -0.724 0.000 0.813 57 G HN 0.642 nan 8.290 nan 0.000 0.480 58 V N -0.879 118.662 119.914 -0.621 0.000 2.962 58 V HA 0.720 4.839 4.120 -0.001 0.000 0.313 58 V C -0.697 175.172 176.094 -0.376 0.000 1.099 58 V CA -0.698 61.343 62.300 -0.431 0.000 0.971 58 V CB 2.210 33.812 31.823 -0.368 0.000 1.028 58 V HN 0.736 nan 8.190 nan 0.000 0.430 59 V N 5.817 125.557 119.914 -0.290 0.000 2.407 59 V HA 0.556 4.675 4.120 -0.001 0.000 0.278 59 V C -0.089 175.894 176.094 -0.185 0.000 1.037 59 V CA -0.263 61.889 62.300 -0.247 0.000 0.900 59 V CB 1.318 33.017 31.823 -0.206 0.000 0.983 59 V HN 0.852 nan 8.190 nan 0.000 0.459 60 M N 4.764 124.257 119.600 -0.177 0.000 2.263 60 M HA 0.742 5.221 4.480 -0.001 0.000 0.295 60 M C 0.067 176.296 176.300 -0.119 0.000 1.028 60 M CA 0.823 56.030 55.300 -0.155 0.000 0.921 60 M CB 1.508 33.980 32.600 -0.213 0.000 1.601 60 M HN 1.128 nan 8.290 nan 0.000 0.440 61 A N 3.166 125.939 122.820 -0.079 0.000 5.351 61 A HA -0.263 4.056 4.320 -0.001 0.000 0.289 61 A C 0.229 177.808 177.584 -0.008 0.000 2.064 61 A CA 1.308 53.325 52.037 -0.032 0.000 0.716 61 A CB -1.701 17.292 19.000 -0.011 0.000 1.202 61 A HN 0.892 nan 8.150 nan 0.000 0.357 62 D N 0.434 120.860 120.400 0.042 0.000 2.891 62 D HA 0.476 5.115 4.640 -0.001 0.000 0.332 62 D C 0.040 176.422 176.300 0.136 0.000 1.369 62 D CA -0.022 54.023 54.000 0.074 0.000 0.827 62 D CB -0.107 40.755 40.800 0.104 0.000 1.141 62 D HN 0.562 nan 8.370 nan 0.000 0.464 63 R N 0.639 121.164 120.500 0.042 0.000 2.711 63 R HA 0.558 4.897 4.340 -0.001 0.000 0.284 63 R C -2.579 173.596 176.300 -0.208 0.000 0.968 63 R CA -2.003 54.097 56.100 0.000 0.000 0.924 63 R CB 1.897 32.277 30.300 0.132 0.000 1.162 63 R HN 0.067 nan 8.270 nan 0.000 0.465 64 P HA 0.176 nan 4.420 nan 0.000 0.291 64 P C -0.707 176.294 177.300 -0.498 0.000 1.340 64 P CA -0.254 62.475 63.100 -0.619 0.000 0.799 64 P CB 0.952 32.054 31.700 -0.996 0.000 0.917 65 M N 4.176 123.545 119.600 -0.386 0.000 2.201 65 M HA 0.247 4.727 4.480 -0.001 0.000 0.345 65 M C -0.502 175.624 176.300 -0.289 0.000 1.352 65 M CA -0.315 54.881 55.300 -0.174 0.000 1.218 65 M CB -0.652 31.880 32.600 -0.113 0.000 1.512 65 M HN 0.244 nan 8.290 nan 0.000 0.447 66 Y N 1.721 121.973 120.300 -0.080 0.000 2.304 66 Y HA 0.205 4.755 4.550 -0.001 0.000 0.328 66 Y C 0.890 176.850 175.900 0.101 0.000 1.123 66 Y CA -0.063 57.968 58.100 -0.115 0.000 1.218 66 Y CB 0.580 38.986 38.460 -0.090 0.000 1.207 66 Y HN 0.455 nan 8.280 nan 0.000 0.495 67 F N 0.536 120.664 119.950 0.297 0.000 2.206 67 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 67 F C 0.662 176.647 175.800 0.309 0.000 1.090 67 F CA 0.708 58.874 58.000 0.277 0.000 1.323 67 F CB -0.166 39.022 39.000 0.313 0.000 1.028 67 F HN 0.438 nan 8.300 nan 0.000 0.492 68 D N -1.450 119.240 120.400 0.482 0.000 2.717 68 D HA 0.437 5.077 4.640 -0.001 0.000 0.223 68 D C -1.206 175.126 176.300 0.054 0.000 1.240 68 D CA -0.617 53.596 54.000 0.355 0.000 0.801 68 D CB 2.323 43.427 40.800 0.505 0.000 1.556 68 D HN 0.171 nan 8.370 nan 0.000 0.462 69 C N -1.008 118.185 119.300 -0.179 0.000 3.321 69 C HA 0.988 5.447 4.460 -0.001 0.000 0.329 69 C C -1.254 173.412 174.990 -0.539 0.000 1.394 69 C CA -0.503 58.141 59.018 -0.623 0.000 1.291 69 C CB 1.038 27.947 27.740 -1.385 0.000 1.606 69 C HN 1.095 nan 8.230 nan 0.000 0.463 70 A N 1.367 123.795 122.820 -0.653 0.000 2.515 70 A HA 0.956 5.275 4.320 -0.001 0.000 0.296 70 A C -0.725 176.450 177.584 -0.682 0.000 1.094 70 A CA -0.318 51.244 52.037 -0.792 0.000 0.718 70 A CB 1.489 19.706 19.000 -1.306 0.000 1.307 70 A HN 1.589 nan 8.150 nan 0.000 0.408 71 N N -0.823 117.513 118.700 -0.606 0.000 2.525 71 N HA 0.299 5.038 4.740 -0.001 0.000 0.288 71 N C 0.368 175.678 175.510 -0.333 0.000 1.242 71 N CA -0.121 52.672 53.050 -0.428 0.000 0.905 71 N CB 0.562 38.834 38.487 -0.358 0.000 1.258 71 N HN 0.728 nan 8.380 nan 0.000 0.551 72 E N -1.356 118.656 120.200 -0.313 0.000 2.478 72 E HA -0.158 4.192 4.350 -0.001 0.000 0.198 72 E C -0.131 176.347 176.600 -0.205 0.000 1.046 72 E CA 0.924 57.182 56.400 -0.236 0.000 0.870 72 E CB -0.550 28.974 29.700 -0.293 0.000 0.818 72 E HN 0.747 nan 8.360 nan 0.000 0.527 73 H N -0.491 118.546 119.070 -0.054 0.000 2.505 73 H HA 0.319 4.874 4.556 -0.002 0.000 0.286 73 H C 0.693 176.005 175.328 -0.026 0.000 1.072 73 H CA -0.194 55.830 56.048 -0.039 0.000 1.141 73 H CB 1.249 30.975 29.762 -0.060 0.000 1.550 73 H HN 0.360 nan 8.280 nan 0.000 0.547 74 G N 1.071 109.931 108.800 0.099 0.000 2.157 74 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 74 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 74 G C -0.212 174.680 174.900 -0.013 0.000 0.982 74 G CA -0.061 45.124 45.100 0.141 0.000 0.650 74 G HN 0.263 nan 8.290 nan 0.000 0.527 75 L N 1.005 122.128 121.223 -0.168 0.000 2.307 75 L HA 0.909 5.248 4.340 -0.001 0.000 0.282 75 L C 0.164 176.737 176.870 -0.494 0.000 1.051 75 L CA -0.018 54.660 54.840 -0.270 0.000 0.804 75 L CB 1.537 43.470 42.059 -0.210 0.000 1.197 75 L HN 1.041 nan 8.230 nan 0.000 0.431 76 A N 5.640 128.081 122.820 -0.632 0.000 2.515 76 A HA 0.796 5.115 4.320 -0.001 0.000 0.298 76 A C -1.528 175.503 177.584 -0.922 0.000 1.059 76 A CA -0.474 50.965 52.037 -0.998 0.000 0.698 76 A CB 1.293 19.289 19.000 -1.673 0.000 1.289 76 A HN 0.875 nan 8.150 nan 0.000 0.404 77 I N 0.579 120.781 120.570 -0.613 0.000 2.656 77 I HA 0.811 4.981 4.170 -0.001 0.000 0.292 77 I C -0.526 175.735 176.117 0.239 0.000 1.144 77 I CA -0.433 60.790 61.300 -0.129 0.000 1.038 77 I CB 1.966 39.871 38.000 -0.160 0.000 1.244 77 I HN 1.079 nan 8.210 nan 0.000 0.420 78 A N 4.505 127.658 122.820 0.556 0.000 2.435 78 A HA 0.885 5.204 4.320 -0.001 0.000 0.304 78 A C -0.556 177.307 177.584 0.465 0.000 1.064 78 A CA -0.386 51.969 52.037 0.529 0.000 0.727 78 A CB 1.529 20.853 19.000 0.539 0.000 1.284 78 A HN 0.929 nan 8.150 nan 0.000 0.415 79 G N 0.654 109.654 108.800 0.334 0.000 2.356 79 G HA2 0.608 4.567 3.960 -0.001 0.000 0.322 79 G HA3 0.608 4.567 3.960 -0.001 0.000 0.322 79 G C -0.724 174.144 174.900 -0.053 0.000 1.125 79 G CA -0.448 44.613 45.100 -0.064 0.000 0.885 79 G HN 0.693 nan 8.290 nan 0.000 0.467 80 L N 1.091 122.245 121.223 -0.114 0.000 2.393 80 L HA 0.432 4.771 4.340 -0.001 0.000 0.260 80 L C 0.011 176.920 176.870 0.066 0.000 1.002 80 L CA -1.082 53.766 54.840 0.013 0.000 0.818 80 L CB 2.260 44.361 42.059 0.072 0.000 1.369 80 L HN 0.523 nan 8.230 nan 0.000 0.412 81 N N 0.571 119.304 118.700 0.054 0.000 2.492 81 N HA 0.154 4.893 4.740 -0.001 0.000 0.260 81 N C -0.994 174.599 175.510 0.138 0.000 1.215 81 N CA 0.094 53.181 53.050 0.062 0.000 0.923 81 N CB 0.766 39.294 38.487 0.068 0.000 1.092 81 N HN 0.491 nan 8.380 nan 0.000 0.448 82 F N 3.708 123.593 119.950 -0.109 0.000 2.656 82 F HA 0.348 4.875 4.527 -0.001 0.000 0.363 82 F C -2.456 173.342 175.800 -0.003 0.000 1.313 82 F CA -1.381 56.506 58.000 -0.189 0.000 1.089 82 F CB 0.531 39.275 39.000 -0.427 0.000 1.247 82 F HN 0.343 nan 8.300 nan 0.000 0.509 83 P HA 0.318 nan 4.420 nan 0.000 0.272 83 P C 0.902 178.159 177.300 -0.071 0.000 1.230 83 P CA 1.527 64.632 63.100 0.009 0.000 0.788 83 P CB 1.216 32.952 31.700 0.060 0.000 0.949 84 G N 0.623 109.332 108.800 -0.153 0.000 2.241 84 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 84 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 84 G C 0.499 174.991 174.900 -0.681 0.000 0.998 84 G CA 0.362 45.255 45.100 -0.346 0.000 0.621 84 G HN 0.539 nan 8.290 nan 0.000 0.519 85 Y N 0.210 120.206 120.300 -0.507 0.000 2.846 85 Y HA 0.664 5.213 4.550 -0.001 0.000 0.258 85 Y C 2.041 177.702 175.900 -0.398 0.000 1.077 85 Y CA 0.327 58.047 58.100 -0.633 0.000 1.270 85 Y CB -0.127 37.568 38.460 -1.275 0.000 1.476 85 Y HN 0.528 nan 8.280 nan 0.000 0.460 86 A N 0.861 123.583 122.820 -0.164 0.000 2.483 86 A HA 0.439 4.758 4.320 -0.001 0.000 0.238 86 A C 0.257 177.706 177.584 -0.224 0.000 1.070 86 A CA 0.814 52.838 52.037 -0.022 0.000 0.770 86 A CB 0.104 19.237 19.000 0.221 0.000 1.008 86 A HN 0.181 nan 8.150 nan 0.000 0.497 87 S N 0.406 115.761 115.700 -0.575 0.000 2.560 87 S HA 0.676 5.146 4.470 -0.001 0.000 0.283 87 S C -1.528 172.698 174.600 -0.625 0.000 1.141 87 S CA -0.548 57.418 58.200 -0.390 0.000 0.902 87 S CB 0.323 63.412 63.200 -0.185 0.000 1.104 87 S HN 0.624 nan 8.310 nan 0.000 0.454 88 F N 2.313 122.253 119.950 -0.018 0.000 2.599 88 F HA 0.595 5.122 4.527 -0.001 0.000 0.311 88 F C 0.369 175.954 175.800 -0.358 0.000 1.076 88 F CA -0.931 57.004 58.000 -0.108 0.000 0.937 88 F CB 1.585 40.562 39.000 -0.038 0.000 1.282 88 F HN 0.478 nan 8.300 nan 0.000 0.460 89 V N -0.774 119.064 119.914 -0.126 0.000 3.185 89 V HA 0.250 4.369 4.120 -0.001 0.000 0.305 89 V C 0.209 176.027 176.094 -0.460 0.000 1.090 89 V CA -0.158 61.945 62.300 -0.328 0.000 1.107 89 V CB 0.675 32.398 31.823 -0.166 0.000 1.061 89 V HN 0.875 nan 8.190 nan 0.000 0.480 90 H N 0.230 119.317 119.070 0.028 0.000 2.594 90 H HA 0.477 5.032 4.556 -0.001 0.000 0.279 90 H C -0.329 174.983 175.328 -0.027 0.000 1.042 90 H CA 0.017 56.077 56.048 0.021 0.000 1.177 90 H CB 0.829 30.625 29.762 0.057 0.000 1.524 90 H HN 0.771 nan 8.280 nan 0.000 0.537 91 E N 1.885 122.061 120.200 -0.041 0.000 2.246 91 E HA 0.306 4.655 4.350 -0.001 0.000 0.266 91 E C -2.468 174.001 176.600 -0.219 0.000 0.880 91 E CA -2.314 54.039 56.400 -0.079 0.000 0.762 91 E CB 2.249 31.935 29.700 -0.024 0.000 1.180 91 E HN -0.022 nan 8.360 nan 0.000 0.416 92 P HA 0.009 nan 4.420 nan 0.000 0.269 92 P C -0.750 176.441 177.300 -0.183 0.000 1.211 92 P CA -0.172 62.708 63.100 -0.368 0.000 0.781 92 P CB 0.503 32.009 31.700 -0.324 0.000 0.877 93 V N 1.112 120.930 119.914 -0.159 0.000 2.531 93 V HA 0.187 4.306 4.120 -0.001 0.000 0.301 93 V C 0.387 176.438 176.094 -0.072 0.000 1.034 93 V CA -0.791 61.450 62.300 -0.098 0.000 0.865 93 V CB 1.394 33.160 31.823 -0.095 0.000 0.995 93 V HN 0.545 nan 8.190 nan 0.000 0.424 94 E N 2.997 123.170 120.200 -0.045 0.000 2.480 94 E HA 0.309 4.658 4.350 -0.001 0.000 0.258 94 E C 1.166 177.752 176.600 -0.023 0.000 0.984 94 E CA 1.065 57.449 56.400 -0.027 0.000 0.930 94 E CB 0.483 30.173 29.700 -0.017 0.000 0.936 94 E HN 1.149 nan 8.360 nan 0.000 0.466 95 G N 3.493 112.284 108.800 -0.016 0.000 2.273 95 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.280 95 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.280 95 G C 0.123 175.016 174.900 -0.011 0.000 1.047 95 G CA 0.695 45.791 45.100 -0.007 0.000 0.869 95 G HN 0.669 nan 8.290 nan 0.000 0.502 96 T N -3.350 111.188 114.554 -0.026 0.000 2.930 96 T HA 0.656 5.005 4.350 -0.001 0.000 0.290 96 T C -0.307 174.371 174.700 -0.037 0.000 1.052 96 T CA -0.799 61.283 62.100 -0.030 0.000 1.017 96 T CB 2.429 71.262 68.868 -0.057 0.000 1.137 96 T HN 0.048 nan 8.240 nan 0.000 0.511 97 E N 1.478 121.664 120.200 -0.025 0.000 2.081 97 E HA 0.244 4.593 4.350 -0.001 0.000 0.270 97 E C -0.864 175.625 176.600 -0.186 0.000 1.180 97 E CA 0.002 56.371 56.400 -0.051 0.000 0.926 97 E CB -0.457 29.280 29.700 0.061 0.000 1.035 97 E HN 0.551 nan 8.360 nan 0.000 0.418 98 N N 2.289 120.873 118.700 -0.194 0.000 2.426 98 N HA 0.309 5.048 4.740 -0.001 0.000 0.257 98 N C -1.324 174.014 175.510 -0.286 0.000 1.002 98 N CA -0.413 52.477 53.050 -0.267 0.000 0.942 98 N CB 1.351 39.670 38.487 -0.280 0.000 1.112 98 N HN 0.073 nan 8.380 nan 0.000 0.499 99 V N 1.224 120.908 119.914 -0.383 0.000 2.540 99 V HA 0.676 4.795 4.120 -0.001 0.000 0.302 99 V C 0.033 175.962 176.094 -0.276 0.000 1.035 99 V CA -1.176 60.884 62.300 -0.399 0.000 0.873 99 V CB 1.655 33.084 31.823 -0.656 0.000 0.992 99 V HN 0.717 nan 8.190 nan 0.000 0.428 100 A N 2.779 125.492 122.820 -0.179 0.000 2.409 100 A HA 0.455 4.774 4.320 -0.001 0.000 0.262 100 A C 1.586 178.948 177.584 -0.371 0.000 1.113 100 A CA 0.442 52.320 52.037 -0.266 0.000 0.790 100 A CB 0.399 19.107 19.000 -0.487 0.000 1.046 100 A HN 1.230 nan 8.150 nan 0.000 0.496 101 T N 0.928 115.309 114.554 -0.289 0.000 2.649 101 T HA -0.333 4.016 4.350 -0.001 0.000 0.268 101 T C 1.343 176.113 174.700 0.117 0.000 1.036 101 T CA 2.361 64.384 62.100 -0.128 0.000 1.157 101 T CB -0.943 67.815 68.868 -0.184 0.000 0.861 101 T HN 1.208 nan 8.240 nan 0.000 0.445 102 F N 3.147 123.198 119.950 0.167 0.000 2.546 102 F HA 0.209 4.735 4.527 -0.001 0.000 0.298 102 F C 2.049 177.971 175.800 0.203 0.000 1.120 102 F CA 0.523 58.643 58.000 0.199 0.000 1.456 102 F CB -0.758 38.318 39.000 0.127 0.000 1.088 102 F HN 0.527 nan 8.300 nan 0.000 0.572 103 E N -1.005 119.067 120.200 -0.214 0.000 2.473 103 E HA -0.038 4.311 4.350 -0.001 0.000 0.204 103 E C 1.756 178.459 176.600 0.172 0.000 0.994 103 E CA -0.148 56.254 56.400 0.003 0.000 0.945 103 E CB -0.943 28.688 29.700 -0.116 0.000 0.990 103 E HN 0.263 nan 8.360 nan 0.000 0.493 104 F N 3.427 123.341 119.950 -0.061 0.000 2.063 104 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 104 F C -0.964 174.872 175.800 0.060 0.000 1.105 104 F CA 1.571 59.530 58.000 -0.068 0.000 1.215 104 F CB -1.148 37.593 39.000 -0.431 0.000 0.972 104 F HN 0.066 nan 8.300 nan 0.000 0.483 105 P HA -0.185 nan 4.420 nan 0.000 0.215 105 P C 2.008 179.289 177.300 -0.032 0.000 1.153 105 P CA 1.499 64.578 63.100 -0.034 0.000 0.853 105 P CB -0.163 31.670 31.700 0.222 0.000 0.788 106 L N -1.703 119.577 121.223 0.096 0.000 2.056 106 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 106 L C 2.223 179.117 176.870 0.040 0.000 1.078 106 L CA 1.626 56.491 54.840 0.043 0.000 0.749 106 L CB -1.420 40.602 42.059 -0.062 0.000 0.901 106 L HN -0.034 nan 8.230 nan 0.000 0.433 107 W N -0.445 120.828 121.300 -0.045 0.000 2.335 107 W HA -0.223 4.437 4.660 -0.001 0.000 0.311 107 W C 2.334 178.868 176.519 0.025 0.000 1.213 107 W CA 2.574 59.945 57.345 0.043 0.000 1.274 107 W CB -0.526 29.008 29.460 0.124 0.000 1.148 107 W HN -0.010 nan 8.180 nan 0.000 0.498 108 V N 1.045 120.880 119.914 -0.132 0.000 2.358 108 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 108 V C 2.456 178.436 176.094 -0.190 0.000 1.047 108 V CA 2.150 64.281 62.300 -0.282 0.000 1.035 108 V CB -1.670 29.830 31.823 -0.539 0.000 0.658 108 V HN 0.318 nan 8.190 nan 0.000 0.452 109 A N -0.183 122.492 122.820 -0.242 0.000 1.898 109 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 109 A C 2.379 179.815 177.584 -0.246 0.000 1.181 109 A CA 1.946 53.818 52.037 -0.275 0.000 0.620 109 A CB -0.490 18.308 19.000 -0.337 0.000 0.819 109 A HN 0.469 nan 8.150 nan 0.000 0.442 110 R N -0.706 119.657 120.500 -0.229 0.000 2.115 110 R HA -0.035 4.305 4.340 -0.001 0.000 0.226 110 R C 0.914 177.033 176.300 -0.302 0.000 1.100 110 R CA 1.492 57.462 56.100 -0.216 0.000 0.980 110 R CB -0.009 30.216 30.300 -0.125 0.000 0.875 110 R HN 0.486 nan 8.270 nan 0.000 0.445 111 N N -1.274 117.133 118.700 -0.488 0.000 2.220 111 N HA 0.086 4.825 4.740 -0.001 0.000 0.195 111 N C -0.934 173.896 175.510 -1.132 0.000 1.123 111 N CA 0.370 52.902 53.050 -0.863 0.000 0.874 111 N CB 0.759 38.481 38.487 -1.276 0.000 0.995 111 N HN -0.027 nan 8.380 nan 0.000 0.498 112 F N -0.088 119.669 119.950 -0.322 0.000 2.588 112 F HA 0.405 4.931 4.527 -0.001 0.000 0.314 112 F C 0.594 176.291 175.800 -0.171 0.000 1.069 112 F CA -0.973 56.877 58.000 -0.251 0.000 0.931 112 F CB 1.781 40.599 39.000 -0.304 0.000 1.260 112 F HN -0.248 nan 8.300 nan 0.000 0.465 113 D N 0.312 120.757 120.400 0.076 0.000 2.469 113 D HA 0.150 4.789 4.640 -0.001 0.000 0.215 113 D C -0.266 176.040 176.300 0.010 0.000 1.154 113 D CA 0.467 54.494 54.000 0.045 0.000 0.832 113 D CB 0.831 41.651 40.800 0.035 0.000 1.008 113 D HN 0.453 nan 8.370 nan 0.000 0.506 114 S N -1.907 113.793 115.700 0.001 0.000 2.611 114 S HA 0.172 4.642 4.470 -0.001 0.000 0.270 114 S C 0.476 175.030 174.600 -0.076 0.000 1.131 114 S CA -0.659 57.517 58.200 -0.041 0.000 0.826 114 S CB 1.227 64.409 63.200 -0.031 0.000 1.095 114 S HN -0.233 nan 8.310 nan 0.000 0.461 115 V N 1.425 121.281 119.914 -0.095 0.000 2.453 115 V HA -0.079 4.040 4.120 -0.001 0.000 0.247 115 V C 2.151 178.180 176.094 -0.108 0.000 1.048 115 V CA 2.174 64.400 62.300 -0.122 0.000 1.049 115 V CB -1.022 30.727 31.823 -0.123 0.000 0.672 115 V HN 0.920 nan 8.190 nan 0.000 0.457 116 D N 0.382 120.735 120.400 -0.079 0.000 2.126 116 D HA -0.226 4.413 4.640 -0.001 0.000 0.190 116 D C 2.173 178.446 176.300 -0.044 0.000 1.001 116 D CA 1.849 55.817 54.000 -0.054 0.000 0.841 116 D CB -0.174 40.605 40.800 -0.035 0.000 0.949 116 D HN 0.587 nan 8.370 nan 0.000 0.446 117 E N 0.149 120.334 120.200 -0.026 0.000 2.031 117 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 117 E C 2.415 178.916 176.600 -0.165 0.000 0.994 117 E CA 0.761 57.173 56.400 0.021 0.000 0.800 117 E CB -0.089 29.732 29.700 0.202 0.000 0.752 117 E HN 0.054 nan 8.360 nan 0.000 0.447 118 V N 1.633 121.315 119.914 -0.387 0.000 2.250 118 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 118 V C 2.423 178.326 176.094 -0.318 0.000 1.060 118 V CA 2.364 64.262 62.300 -0.670 0.000 1.030 118 V CB -0.575 30.950 31.823 -0.498 0.000 0.643 118 V HN 0.327 nan 8.190 nan 0.000 0.445 119 E N -0.368 119.734 120.200 -0.163 0.000 2.118 119 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 119 E C 2.196 178.775 176.600 -0.035 0.000 0.992 119 E CA 1.446 57.811 56.400 -0.060 0.000 0.804 119 E CB -0.070 29.623 29.700 -0.012 0.000 0.741 119 E HN 0.571 nan 8.360 nan 0.000 0.458 120 E N -0.030 120.148 120.200 -0.037 0.000 2.031 120 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 120 E C 2.039 178.652 176.600 0.023 0.000 0.994 120 E CA 1.887 58.290 56.400 0.007 0.000 0.800 120 E CB -0.741 28.974 29.700 0.025 0.000 0.752 120 E HN 0.247 nan 8.360 nan 0.000 0.447 121 T N -0.642 113.920 114.554 0.014 0.000 2.995 121 T HA -0.015 4.334 4.350 -0.001 0.000 0.269 121 T C 1.880 176.639 174.700 0.099 0.000 1.091 121 T CA 0.735 62.892 62.100 0.095 0.000 1.128 121 T CB -0.252 68.751 68.868 0.224 0.000 0.891 121 T HN 0.148 nan 8.240 nan 0.000 0.492 122 L N 0.472 121.718 121.223 0.038 0.000 2.261 122 L HA -0.036 4.303 4.340 -0.001 0.000 0.216 122 L C 2.843 179.734 176.870 0.035 0.000 1.114 122 L CA 1.148 56.025 54.840 0.062 0.000 0.777 122 L CB -0.403 41.685 42.059 0.048 0.000 0.910 122 L HN 0.239 nan 8.230 nan 0.000 0.440 123 R N -0.207 120.311 120.500 0.030 0.000 2.237 123 R HA -0.117 4.222 4.340 -0.001 0.000 0.219 123 R C 0.804 177.113 176.300 0.014 0.000 1.080 123 R CA 0.932 57.041 56.100 0.014 0.000 0.995 123 R CB -0.309 30.000 30.300 0.015 0.000 0.875 123 R HN 0.260 nan 8.270 nan 0.000 0.462 124 N N 0.124 118.845 118.700 0.036 0.000 2.517 124 N HA 0.093 4.832 4.740 -0.001 0.000 0.285 124 N C -1.586 173.937 175.510 0.022 0.000 1.528 124 N CA -0.117 52.949 53.050 0.027 0.000 0.892 124 N CB 0.853 39.366 38.487 0.044 0.000 1.356 124 N HN -0.206 nan 8.380 nan 0.000 0.495 125 V N 0.137 120.052 119.914 0.002 0.000 2.581 125 V HA 0.543 4.662 4.120 -0.001 0.000 0.303 125 V C -0.071 175.957 176.094 -0.111 0.000 1.041 125 V CA -0.419 61.852 62.300 -0.048 0.000 0.907 125 V CB 1.925 33.747 31.823 -0.001 0.000 0.994 125 V HN 0.200 nan 8.190 nan 0.000 0.442 126 T N 5.828 120.279 114.554 -0.172 0.000 2.815 126 T HA 0.505 4.854 4.350 -0.001 0.000 0.289 126 T C -0.417 174.131 174.700 -0.254 0.000 1.000 126 T CA -0.263 61.728 62.100 -0.183 0.000 0.958 126 T CB 0.701 69.463 68.868 -0.176 0.000 0.944 126 T HN 0.343 nan 8.240 nan 0.000 0.442 127 L N 4.308 125.406 121.223 -0.209 0.000 2.278 127 L HA 0.459 4.798 4.340 -0.001 0.000 0.287 127 L C -0.283 176.500 176.870 -0.145 0.000 1.072 127 L CA -0.638 54.056 54.840 -0.244 0.000 0.819 127 L CB 0.738 42.678 42.059 -0.199 0.000 1.176 127 L HN 0.338 nan 8.230 nan 0.000 0.435 128 V N 2.468 122.220 119.914 -0.270 0.000 2.483 128 V HA 0.343 4.462 4.120 -0.001 0.000 0.295 128 V C 0.148 176.135 176.094 -0.178 0.000 1.035 128 V CA -0.498 61.647 62.300 -0.258 0.000 0.896 128 V CB 1.729 33.212 31.823 -0.566 0.000 0.986 128 V HN 0.740 nan 8.190 nan 0.000 0.447 129 S N 4.449 120.110 115.700 -0.066 0.000 2.566 129 S HA 0.437 4.906 4.470 -0.001 0.000 0.324 129 S C -0.429 174.335 174.600 0.274 0.000 1.081 129 S CA -0.794 57.421 58.200 0.025 0.000 1.105 129 S CB 0.734 63.917 63.200 -0.027 0.000 0.981 129 S HN 0.842 nan 8.310 nan 0.000 0.464 130 Q N 5.048 125.003 119.800 0.258 0.000 2.271 130 Q HA 0.470 4.809 4.340 -0.001 0.000 0.258 130 Q C -0.383 175.715 176.000 0.164 0.000 0.936 130 Q CA -1.006 54.949 55.803 0.253 0.000 0.909 130 Q CB 0.856 29.769 28.738 0.292 0.000 1.253 130 Q HN 0.481 nan 8.270 nan 0.000 0.440 131 I N 3.109 123.718 120.570 0.065 0.000 2.533 131 I HA 0.079 4.248 4.170 -0.001 0.000 0.284 131 I C -0.045 176.091 176.117 0.031 0.000 1.109 131 I CA -0.407 60.896 61.300 0.004 0.000 1.412 131 I CB 0.627 38.562 38.000 -0.108 0.000 1.396 131 I HN 0.495 nan 8.210 nan 0.000 0.543 132 V N 8.904 128.839 119.914 0.034 0.000 2.370 132 V HA 0.298 4.417 4.120 -0.001 0.000 0.283 132 V C -2.043 174.060 176.094 0.016 0.000 1.023 132 V CA -1.701 60.614 62.300 0.025 0.000 0.857 132 V CB 1.440 33.276 31.823 0.022 0.000 0.985 132 V HN 0.620 nan 8.190 nan 0.000 0.443 133 P HA 0.228 nan 4.420 nan 0.000 0.268 133 P C 1.084 178.392 177.300 0.014 0.000 1.205 133 P CA 0.992 64.097 63.100 0.008 0.000 0.771 133 P CB 0.692 32.396 31.700 0.007 0.000 0.858 134 G N 0.577 109.387 108.800 0.016 0.000 2.196 134 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.268 134 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.268 134 G C 0.173 175.091 174.900 0.030 0.000 0.975 134 G CA 0.045 45.158 45.100 0.022 0.000 0.648 134 G HN 0.555 nan 8.290 nan 0.000 0.538 135 Q N 0.230 120.047 119.800 0.029 0.000 2.241 135 Q HA 0.404 4.743 4.340 -0.001 0.000 0.254 135 Q C 0.308 176.333 176.000 0.043 0.000 0.917 135 Q CA -0.335 55.490 55.803 0.036 0.000 0.919 135 Q CB 1.297 30.052 28.738 0.028 0.000 1.237 135 Q HN 0.601 nan 8.270 nan 0.000 0.434 136 Q N 1.480 121.311 119.800 0.052 0.000 2.314 136 Q HA 0.031 4.370 4.340 -0.001 0.000 0.258 136 Q C -0.384 175.657 176.000 0.068 0.000 0.954 136 Q CA 0.019 55.858 55.803 0.061 0.000 0.890 136 Q CB 0.747 29.526 28.738 0.069 0.000 1.210 136 Q HN 0.512 nan 8.270 nan 0.000 0.410 137 E N 2.025 122.275 120.200 0.083 0.000 2.366 137 E HA -0.018 4.331 4.350 -0.001 0.000 0.266 137 E C -0.869 175.804 176.600 0.122 0.000 1.015 137 E CA -0.059 56.409 56.400 0.113 0.000 0.906 137 E CB 0.727 30.515 29.700 0.146 0.000 0.979 137 E HN 0.449 nan 8.360 nan 0.000 0.443 138 S N 4.954 120.727 115.700 0.122 0.000 2.488 138 S HA 0.160 4.629 4.470 -0.001 0.000 0.278 138 S C -0.205 174.501 174.600 0.177 0.000 1.259 138 S CA -0.529 57.740 58.200 0.115 0.000 1.061 138 S CB 0.106 63.379 63.200 0.122 0.000 0.910 138 S HN 0.533 nan 8.310 nan 0.000 0.491 139 L N 6.697 128.029 121.223 0.182 0.000 2.435 139 L HA 0.439 4.779 4.340 -0.001 0.000 0.253 139 L C -0.475 176.534 176.870 0.232 0.000 1.087 139 L CA -0.279 54.746 54.840 0.308 0.000 0.950 139 L CB 0.355 42.559 42.059 0.241 0.000 1.304 139 L HN 0.509 nan 8.230 nan 0.000 0.453 140 L N 1.133 122.453 121.223 0.162 0.000 2.331 140 L HA 0.625 4.965 4.340 -0.001 0.000 0.268 140 L C -0.077 176.592 176.870 -0.335 0.000 1.015 140 L CA -0.897 53.809 54.840 -0.223 0.000 0.807 140 L CB 1.718 43.387 42.059 -0.650 0.000 1.293 140 L HN 0.533 nan 8.230 nan 0.000 0.451 141 H N -2.248 116.440 119.070 -0.637 0.000 2.894 141 H HA 0.541 5.096 4.556 -0.001 0.000 0.368 141 H C -1.829 173.214 175.328 -0.474 0.000 1.181 141 H CA -1.129 54.603 56.048 -0.525 0.000 1.146 141 H CB 1.919 31.221 29.762 -0.767 0.000 1.839 141 H HN 0.392 nan 8.280 nan 0.000 0.557 142 W N 1.676 123.072 121.300 0.160 0.000 2.844 142 W HA 0.348 5.007 4.660 -0.002 0.000 0.340 142 W C -1.572 175.056 176.519 0.182 0.000 1.093 142 W CA -0.908 56.571 57.345 0.224 0.000 1.212 142 W CB 2.598 32.302 29.460 0.406 0.000 1.422 142 W HN 0.402 nan 8.180 nan 0.000 0.515 143 F N 3.795 123.894 119.950 0.248 0.000 2.467 143 F HA 0.655 5.182 4.527 -0.001 0.000 0.336 143 F C -0.870 175.126 175.800 0.326 0.000 1.123 143 F CA -1.344 56.758 58.000 0.170 0.000 0.964 143 F CB 0.616 39.657 39.000 0.068 0.000 1.136 143 F HN 0.112 nan 8.300 nan 0.000 0.447 144 I N 5.366 125.841 120.570 -0.158 0.000 2.499 144 I HA 0.655 4.825 4.170 -0.001 0.000 0.288 144 I C -0.149 175.782 176.117 -0.310 0.000 1.048 144 I CA -0.723 60.475 61.300 -0.169 0.000 1.062 144 I CB 2.031 39.973 38.000 -0.098 0.000 1.238 144 I HN 0.755 nan 8.210 nan 0.000 0.426 145 G N 3.657 112.302 108.800 -0.258 0.000 2.667 145 G HA2 0.658 4.618 3.960 -0.001 0.000 0.298 145 G HA3 0.658 4.618 3.960 -0.001 0.000 0.298 145 G C -1.653 173.152 174.900 -0.159 0.000 1.377 145 G CA -0.344 44.649 45.100 -0.178 0.000 0.964 145 G HN 0.607 nan 8.290 nan 0.000 0.493 146 D N -0.692 119.650 120.400 -0.097 0.000 2.855 146 D HA 0.505 5.144 4.640 -0.001 0.000 0.231 146 D C 1.464 177.746 176.300 -0.030 0.000 1.225 146 D CA 0.193 54.151 54.000 -0.070 0.000 1.074 146 D CB 0.183 40.938 40.800 -0.075 0.000 1.235 146 D HN 0.576 nan 8.370 nan 0.000 0.635 147 G N -1.343 107.440 108.800 -0.028 0.000 2.813 147 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.209 147 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.209 147 G C 0.887 175.787 174.900 0.001 0.000 1.150 147 G CA 0.280 45.368 45.100 -0.019 0.000 0.785 147 G HN 0.385 nan 8.290 nan 0.000 0.535 148 K N -0.834 119.561 120.400 -0.008 0.000 2.403 148 K HA 0.247 4.566 4.320 -0.001 0.000 0.199 148 K C 0.873 177.474 176.600 0.001 0.000 1.199 148 K CA -0.031 56.255 56.287 -0.001 0.000 0.924 148 K CB 0.740 33.230 32.500 -0.017 0.000 1.137 148 K HN 0.349 nan 8.250 nan 0.000 0.510 149 R N 0.267 120.755 120.500 -0.020 0.000 2.741 149 R HA 0.387 4.727 4.340 -0.001 0.000 0.274 149 R C -1.558 174.709 176.300 -0.054 0.000 1.029 149 R CA -0.867 55.219 56.100 -0.023 0.000 0.880 149 R CB 1.173 31.440 30.300 -0.055 0.000 1.264 149 R HN -0.001 nan 8.270 nan 0.000 0.465 150 S N 0.344 116.017 115.700 -0.045 0.000 2.599 150 S HA 0.814 5.284 4.470 -0.001 0.000 0.287 150 S C -0.075 174.490 174.600 -0.057 0.000 1.105 150 S CA -0.795 57.329 58.200 -0.126 0.000 0.899 150 S CB 1.495 64.552 63.200 -0.238 0.000 1.100 150 S HN 0.739 nan 8.310 nan 0.000 0.482 151 I N -1.776 118.745 120.570 -0.081 0.000 3.145 151 I HA 0.917 5.086 4.170 -0.001 0.000 0.313 151 I C -1.598 174.548 176.117 0.048 0.000 1.122 151 I CA -1.491 59.815 61.300 0.011 0.000 0.987 151 I CB 2.037 40.063 38.000 0.042 0.000 1.236 151 I HN 0.460 nan 8.210 nan 0.000 0.453 152 V N 3.385 123.326 119.914 0.045 0.000 2.483 152 V HA 0.396 4.516 4.120 -0.001 0.000 0.297 152 V C -0.304 175.894 176.094 0.172 0.000 1.027 152 V CA -0.612 61.726 62.300 0.063 0.000 0.855 152 V CB 1.825 33.502 31.823 -0.244 0.000 0.995 152 V HN 0.539 nan 8.190 nan 0.000 0.424 153 V N 4.681 124.771 119.914 0.292 0.000 2.350 153 V HA 0.443 4.562 4.120 -0.001 0.000 0.276 153 V C 0.002 176.355 176.094 0.432 0.000 1.028 153 V CA -0.436 62.085 62.300 0.370 0.000 0.860 153 V CB 1.391 33.490 31.823 0.461 0.000 0.990 153 V HN 0.918 nan 8.190 nan 0.000 0.453 154 E N 3.505 123.936 120.200 0.385 0.000 2.255 154 E HA 0.308 4.658 4.350 -0.001 0.000 0.245 154 E C -0.791 176.043 176.600 0.391 0.000 0.909 154 E CA -0.635 55.995 56.400 0.384 0.000 0.747 154 E CB 1.778 31.692 29.700 0.356 0.000 1.215 154 E HN 0.619 nan 8.360 nan 0.000 0.424 155 Q N 4.362 124.362 119.800 0.333 0.000 2.314 155 Q HA 0.314 4.653 4.340 -0.001 0.000 0.257 155 Q C -0.992 174.981 176.000 -0.045 0.000 0.975 155 Q CA 0.475 56.355 55.803 0.128 0.000 0.933 155 Q CB 0.529 29.319 28.738 0.087 0.000 1.195 155 Q HN 0.499 nan 8.270 nan 0.000 0.426 156 M N 1.924 121.550 119.600 0.042 0.000 2.704 156 M HA 0.568 5.047 4.480 -0.001 0.000 0.284 156 M C 0.693 176.982 176.300 -0.017 0.000 1.275 156 M CA -0.768 54.536 55.300 0.006 0.000 0.811 156 M CB 1.404 34.075 32.600 0.118 0.000 1.741 156 M HN 0.592 nan 8.290 nan 0.000 0.458 157 A N 0.413 123.213 122.820 -0.035 0.000 1.948 157 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 157 A C 1.307 178.894 177.584 0.006 0.000 1.177 157 A CA 2.441 54.457 52.037 -0.035 0.000 0.636 157 A CB -0.882 18.093 19.000 -0.042 0.000 0.815 157 A HN 0.933 nan 8.150 nan 0.000 0.449 158 D N -2.159 118.279 120.400 0.063 0.000 2.340 158 D HA 0.393 5.033 4.640 -0.001 0.000 0.220 158 D C 0.840 177.169 176.300 0.050 0.000 1.039 158 D CA 0.933 54.974 54.000 0.069 0.000 0.866 158 D CB -0.287 40.575 40.800 0.105 0.000 0.913 158 D HN 0.888 nan 8.370 nan 0.000 0.523 159 G N -0.430 108.403 108.800 0.054 0.000 2.343 159 G HA2 0.044 4.004 3.960 -0.001 0.000 0.465 159 G HA3 0.044 4.004 3.960 -0.001 0.000 0.465 159 G C -1.391 173.511 174.900 0.002 0.000 1.282 159 G CA -0.513 44.570 45.100 -0.028 0.000 0.996 159 G HN 0.306 nan 8.290 nan 0.000 0.521 160 M N 0.691 120.245 119.600 -0.076 0.000 2.233 160 M HA 0.687 5.166 4.480 -0.001 0.000 0.355 160 M C -0.707 175.520 176.300 -0.121 0.000 1.191 160 M CA -0.514 54.793 55.300 0.011 0.000 1.101 160 M CB 0.707 33.299 32.600 -0.013 0.000 1.592 160 M HN 0.665 nan 8.290 nan 0.000 0.461 161 H N 2.794 121.894 119.070 0.050 0.000 2.529 161 H HA 0.575 5.131 4.556 -0.001 0.000 0.348 161 H C -1.201 174.103 175.328 -0.040 0.000 1.079 161 H CA -0.636 55.391 56.048 -0.034 0.000 1.198 161 H CB 1.831 31.601 29.762 0.013 0.000 1.521 161 H HN 0.436 nan 8.280 nan 0.000 0.514 162 V N 4.675 124.561 119.914 -0.046 0.000 2.378 162 V HA 0.239 4.359 4.120 -0.001 0.000 0.288 162 V C -0.336 175.697 176.094 -0.103 0.000 1.016 162 V CA -0.671 61.635 62.300 0.009 0.000 0.840 162 V CB 0.813 32.660 31.823 0.040 0.000 0.994 162 V HN 0.812 nan 8.190 nan 0.000 0.431 163 H N 2.779 121.866 119.070 0.028 0.000 2.524 163 H HA 0.481 5.036 4.556 -0.001 0.000 0.353 163 H C -0.602 174.750 175.328 0.041 0.000 1.136 163 H CA -0.567 55.464 56.048 -0.028 0.000 1.193 163 H CB 1.808 31.424 29.762 -0.243 0.000 1.558 163 H HN 0.677 nan 8.280 nan 0.000 0.515 164 H N 1.431 120.569 119.070 0.115 0.000 2.690 164 H HA -0.022 4.534 4.556 -0.001 0.000 0.314 164 H C -0.142 175.266 175.328 0.133 0.000 1.069 164 H CA -0.405 55.699 56.048 0.093 0.000 1.436 164 H CB 1.211 31.040 29.762 0.111 0.000 1.462 164 H HN 0.459 nan 8.280 nan 0.000 0.511 165 D N 3.458 123.987 120.400 0.214 0.000 2.500 165 D HA 0.002 4.641 4.640 -0.001 0.000 0.219 165 D C 0.090 176.600 176.300 0.350 0.000 1.137 165 D CA -0.323 53.855 54.000 0.298 0.000 0.946 165 D CB 0.228 41.167 40.800 0.232 0.000 1.022 165 D HN 0.520 nan 8.370 nan 0.000 0.518 166 D N 1.753 122.381 120.400 0.380 0.000 2.378 166 D HA -0.088 4.551 4.640 -0.001 0.000 0.222 166 D C 1.853 178.285 176.300 0.219 0.000 0.980 166 D CA 0.637 54.793 54.000 0.259 0.000 0.907 166 D CB 0.578 41.514 40.800 0.227 0.000 0.899 166 D HN 0.410 nan 8.370 nan 0.000 0.527 167 V N -3.344 116.727 119.914 0.261 0.000 3.578 167 V HA 0.153 4.273 4.120 -0.001 0.000 0.290 167 V C 0.220 176.392 176.094 0.130 0.000 1.376 167 V CA -0.199 62.196 62.300 0.158 0.000 1.083 167 V CB 0.178 32.074 31.823 0.121 0.000 0.911 167 V HN -0.135 nan 8.190 nan 0.000 0.433 168 D N 0.802 121.343 120.400 0.234 0.000 2.945 168 D HA -0.139 4.500 4.640 -0.001 0.000 0.225 168 D C 0.075 176.493 176.300 0.196 0.000 1.158 168 D CA 1.433 55.611 54.000 0.295 0.000 0.805 168 D CB -1.152 39.787 40.800 0.232 0.000 1.098 168 D HN 0.952 nan 8.370 nan 0.000 0.426 169 V N -3.241 116.627 119.914 -0.078 0.000 3.114 169 V HA 0.895 5.014 4.120 -0.001 0.000 0.308 169 V C -0.859 174.856 176.094 -0.631 0.000 1.168 169 V CA -1.110 60.842 62.300 -0.581 0.000 1.015 169 V CB 2.937 34.386 31.823 -0.623 0.000 1.050 169 V HN 0.011 nan 8.190 nan 0.000 0.433 170 L N 1.974 122.711 121.223 -0.809 0.000 2.465 170 L HA 0.948 5.287 4.340 -0.001 0.000 0.257 170 L C 0.322 177.031 176.870 -0.268 0.000 0.988 170 L CA 0.921 55.554 54.840 -0.346 0.000 0.827 170 L CB 2.382 44.168 42.059 -0.456 0.000 1.397 170 L HN 1.288 nan 8.230 nan 0.000 0.410 171 T N -0.651 113.911 114.554 0.012 0.000 1.559 171 T HA 0.576 4.925 4.350 -0.001 0.000 0.177 171 T C 0.219 175.043 174.700 0.207 0.000 0.688 171 T CA -0.393 61.725 62.100 0.030 0.000 1.094 171 T CB 0.310 69.199 68.868 0.036 0.000 3.358 171 T HN 0.498 nan 8.240 nan 0.000 0.413 172 N N 0.835 119.671 118.700 0.227 0.000 3.100 172 N HA 0.277 5.017 4.740 -0.001 0.000 0.309 172 N C -0.363 175.364 175.510 0.362 0.000 1.404 172 N CA -0.492 52.730 53.050 0.287 0.000 0.727 172 N CB 0.246 38.848 38.487 0.192 0.000 1.627 172 N HN 0.718 nan 8.380 nan 0.000 0.464 173 Q N 1.605 121.527 119.800 0.203 0.000 2.382 173 Q HA 0.401 4.740 4.340 -0.001 0.000 0.229 173 Q C -2.370 173.552 176.000 -0.129 0.000 1.006 173 Q CA -1.262 54.499 55.803 -0.070 0.000 0.916 173 Q CB 0.237 28.732 28.738 -0.406 0.000 1.235 173 Q HN 0.259 nan 8.270 nan 0.000 0.512 174 P HA 0.049 nan 4.420 nan 0.000 0.342 174 P C -0.173 176.813 177.300 -0.524 0.000 1.384 174 P CA -0.052 62.359 63.100 -1.148 0.000 0.837 174 P CB -0.438 30.624 31.700 -1.064 0.000 2.025 175 T N -3.464 110.869 114.554 -0.368 0.000 2.898 175 T HA 0.079 4.428 4.350 -0.001 0.000 0.301 175 T C 1.053 175.801 174.700 0.080 0.000 1.049 175 T CA -0.305 61.831 62.100 0.060 0.000 1.095 175 T CB -0.432 68.483 68.868 0.079 0.000 0.976 175 T HN 0.183 nan 8.240 nan 0.000 0.539 176 F N 1.167 121.106 119.950 -0.019 0.000 2.147 176 F HA -0.217 4.309 4.527 -0.001 0.000 0.301 176 F C 2.187 177.880 175.800 -0.179 0.000 1.084 176 F CA 2.222 60.132 58.000 -0.150 0.000 1.268 176 F CB -0.400 38.310 39.000 -0.483 0.000 1.009 176 F HN 0.788 nan 8.300 nan 0.000 0.486 177 D N -0.641 119.694 120.400 -0.108 0.000 2.117 177 D HA -0.245 4.394 4.640 -0.001 0.000 0.197 177 D C 2.214 178.409 176.300 -0.174 0.000 0.987 177 D CA 1.446 55.393 54.000 -0.088 0.000 0.829 177 D CB -0.343 40.498 40.800 0.068 0.000 0.961 177 D HN 0.394 nan 8.370 nan 0.000 0.460 178 F N 1.616 121.392 119.950 -0.291 0.000 2.102 178 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 178 F C 2.470 178.014 175.800 -0.426 0.000 1.105 178 F CA 1.601 59.397 58.000 -0.340 0.000 1.239 178 F CB -0.404 38.344 39.000 -0.421 0.000 0.991 178 F HN 0.039 nan 8.300 nan 0.000 0.474 179 H N -0.173 118.641 119.070 -0.426 0.000 2.352 179 H HA -0.154 4.402 4.556 -0.001 0.000 0.299 179 H C 2.309 177.207 175.328 -0.717 0.000 1.097 179 H CA 1.902 57.453 56.048 -0.828 0.000 1.311 179 H CB -0.425 28.285 29.762 -1.752 0.000 1.377 179 H HN 0.307 nan 8.280 nan 0.000 0.504 180 M N 0.551 119.821 119.600 -0.550 0.000 2.200 180 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 180 M C 2.051 178.222 176.300 -0.214 0.000 1.066 180 M CA 0.934 56.035 55.300 -0.331 0.000 1.127 180 M CB -0.548 31.860 32.600 -0.319 0.000 1.379 180 M HN 0.193 nan 8.290 nan 0.000 0.420 181 E N 0.313 120.348 120.200 -0.275 0.000 2.077 181 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 181 E C 1.730 178.166 176.600 -0.272 0.000 0.989 181 E CA 1.097 57.352 56.400 -0.242 0.000 0.800 181 E CB -0.594 28.940 29.700 -0.277 0.000 0.746 181 E HN 0.477 nan 8.360 nan 0.000 0.452 182 N N 1.028 119.468 118.700 -0.433 0.000 2.166 182 N HA -0.106 4.633 4.740 -0.001 0.000 0.186 182 N C 1.955 177.467 175.510 0.002 0.000 1.019 182 N CA 0.656 53.505 53.050 -0.335 0.000 0.856 182 N CB -0.260 37.928 38.487 -0.498 0.000 0.993 182 N HN 0.088 nan 8.380 nan 0.000 0.426 183 L N 0.152 121.409 121.223 0.057 0.000 2.129 183 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 183 L C 2.265 179.239 176.870 0.173 0.000 1.087 183 L CA 1.202 56.179 54.840 0.228 0.000 0.757 183 L CB -0.412 41.753 42.059 0.177 0.000 0.896 183 L HN 0.238 nan 8.230 nan 0.000 0.434 184 R N 0.179 120.697 120.500 0.030 0.000 2.159 184 R HA -0.182 4.157 4.340 -0.001 0.000 0.237 184 R C 1.891 178.147 176.300 -0.074 0.000 1.131 184 R CA 1.681 57.776 56.100 -0.008 0.000 0.982 184 R CB -0.628 29.649 30.300 -0.039 0.000 0.868 184 R HN 0.513 nan 8.270 nan 0.000 0.453 185 N N -0.289 118.294 118.700 -0.195 0.000 2.205 185 N HA -0.181 4.559 4.740 -0.001 0.000 0.186 185 N C 0.463 175.630 175.510 -0.572 0.000 1.015 185 N CA 1.147 53.910 53.050 -0.478 0.000 0.862 185 N CB -0.042 37.941 38.487 -0.840 0.000 0.986 185 N HN 0.294 nan 8.380 nan 0.000 0.429 186 Y N -0.032 120.264 120.300 -0.006 0.000 2.571 186 Y HA 0.301 4.850 4.550 -0.001 0.000 0.275 186 Y C 1.472 177.395 175.900 0.037 0.000 1.179 186 Y CA -0.292 57.808 58.100 -0.000 0.000 1.242 186 Y CB -0.283 38.172 38.460 -0.007 0.000 1.126 186 Y HN 0.032 nan 8.280 nan 0.000 0.524 187 M N -0.868 118.799 119.600 0.112 0.000 2.116 187 M HA -0.353 4.126 4.480 -0.001 0.000 0.255 187 M C 1.510 177.879 176.300 0.115 0.000 1.075 187 M CA 1.837 57.202 55.300 0.108 0.000 1.087 187 M CB -0.567 32.063 32.600 0.051 0.000 1.340 187 M HN 0.455 nan 8.290 nan 0.000 0.402 188 C N -0.957 118.394 119.300 0.085 0.000 2.514 188 C HA 0.135 4.594 4.460 -0.001 0.000 0.271 188 C C 1.295 176.346 174.990 0.102 0.000 1.399 188 C CA -0.917 58.152 59.018 0.085 0.000 1.765 188 C CB -0.756 27.020 27.740 0.060 0.000 1.893 188 C HN 0.195 nan 8.230 nan 0.000 0.531 189 V N 2.403 122.381 119.914 0.106 0.000 2.720 189 V HA 0.200 4.319 4.120 -0.001 0.000 0.307 189 V C 0.390 176.559 176.094 0.125 0.000 1.071 189 V CA 1.028 63.365 62.300 0.062 0.000 1.199 189 V CB 0.747 32.562 31.823 -0.013 0.000 0.900 189 V HN 0.578 nan 8.190 nan 0.000 0.494 190 S N 3.025 118.788 115.700 0.104 0.000 2.569 190 S HA 0.429 4.899 4.470 -0.001 0.000 0.280 190 S C 0.558 175.234 174.600 0.127 0.000 1.111 190 S CA -0.516 57.770 58.200 0.144 0.000 0.887 190 S CB 1.563 64.828 63.200 0.108 0.000 1.095 190 S HN 0.872 nan 8.310 nan 0.000 0.476 191 N N 2.132 120.894 118.700 0.103 0.000 2.398 191 N HA 0.055 4.795 4.740 -0.001 0.000 0.188 191 N C -0.158 175.385 175.510 0.055 0.000 1.122 191 N CA 0.058 53.150 53.050 0.071 0.000 0.866 191 N CB -0.171 38.320 38.487 0.006 0.000 0.970 191 N HN 0.514 nan 8.380 nan 0.000 0.462 192 E N 0.645 120.882 120.200 0.062 0.000 2.418 192 E HA -0.042 4.307 4.350 -0.001 0.000 0.261 192 E C 0.065 176.685 176.600 0.033 0.000 1.070 192 E CA -0.361 56.064 56.400 0.042 0.000 0.931 192 E CB 0.577 30.303 29.700 0.045 0.000 0.954 192 E HN 0.230 nan 8.360 nan 0.000 0.439 193 M N 1.880 121.491 119.600 0.020 0.000 2.248 193 M HA 0.068 4.547 4.480 -0.001 0.000 0.345 193 M C -0.443 175.863 176.300 0.009 0.000 1.243 193 M CA 0.133 55.441 55.300 0.013 0.000 1.090 193 M CB 0.402 33.005 32.600 0.004 0.000 1.683 193 M HN 0.437 nan 8.290 nan 0.000 0.450 194 A N 4.445 127.266 122.820 0.002 0.000 2.450 194 A HA 0.288 4.607 4.320 -0.001 0.000 0.255 194 A C -0.151 177.417 177.584 -0.026 0.000 1.096 194 A CA -0.426 51.607 52.037 -0.008 0.000 0.778 194 A CB -0.160 18.826 19.000 -0.023 0.000 1.031 194 A HN 0.785 nan 8.150 nan 0.000 0.494 195 E N 2.628 122.819 120.200 -0.015 0.000 2.290 195 E HA 0.380 4.729 4.350 -0.001 0.000 0.277 195 E C -2.251 174.325 176.600 -0.039 0.000 1.035 195 E CA -1.480 54.909 56.400 -0.019 0.000 0.873 195 E CB 0.211 29.910 29.700 -0.001 0.000 1.029 195 E HN 0.422 nan 8.360 nan 0.000 0.419 196 P HA -0.048 nan 4.420 nan 0.000 0.261 196 P C -0.777 176.494 177.300 -0.048 0.000 1.165 196 P CA 0.427 63.485 63.100 -0.070 0.000 0.759 196 P CB 0.652 32.316 31.700 -0.060 0.000 0.772 197 T N 1.131 115.648 114.554 -0.063 0.000 2.731 197 T HA 0.591 4.941 4.350 -0.001 0.000 0.300 197 T C -1.185 173.504 174.700 -0.018 0.000 1.283 197 T CA -0.477 61.616 62.100 -0.010 0.000 1.005 197 T CB 0.922 69.811 68.868 0.035 0.000 1.420 197 T HN 0.118 nan 8.240 nan 0.000 0.503 198 S N 0.500 116.244 115.700 0.072 0.000 2.526 198 S HA 0.704 5.173 4.470 -0.001 0.000 0.293 198 S C -1.840 172.957 174.600 0.328 0.000 1.092 198 S CA -0.603 57.651 58.200 0.091 0.000 0.980 198 S CB 0.868 64.111 63.200 0.070 0.000 1.048 198 S HN 0.555 nan 8.310 nan 0.000 0.483 199 W N 2.249 123.527 121.300 -0.037 0.000 2.336 199 W HA 0.584 5.243 4.660 -0.001 0.000 0.315 199 W C 0.878 177.382 176.519 -0.025 0.000 1.016 199 W CA -0.580 56.747 57.345 -0.029 0.000 1.318 199 W CB 0.143 29.584 29.460 -0.030 0.000 1.247 199 W HN 1.110 nan 8.180 nan 0.000 0.414 200 G N 3.262 112.163 108.800 0.169 0.000 2.611 200 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.301 200 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.301 200 G C 1.164 176.109 174.900 0.075 0.000 1.233 200 G CA 0.850 46.005 45.100 0.091 0.000 0.993 200 G HN 0.486 nan 8.290 nan 0.000 0.553 201 K N 1.425 121.858 120.400 0.054 0.000 2.486 201 K HA 0.421 4.740 4.320 -0.001 0.000 0.194 201 K C 1.149 177.762 176.600 0.021 0.000 1.033 201 K CA 0.760 57.065 56.287 0.031 0.000 1.004 201 K CB 0.237 32.748 32.500 0.019 0.000 0.798 201 K HN 0.822 nan 8.250 nan 0.000 0.495 202 A N 2.003 124.843 122.820 0.034 0.000 2.276 202 A HA 0.192 4.511 4.320 -0.001 0.000 0.300 202 A C -0.081 177.474 177.584 -0.048 0.000 1.235 202 A CA -0.318 51.712 52.037 -0.013 0.000 0.867 202 A CB 0.758 19.749 19.000 -0.015 0.000 1.137 202 A HN 0.088 nan 8.150 nan 0.000 0.527 203 S N 3.146 118.802 115.700 -0.075 0.000 2.452 203 S HA 0.564 5.033 4.470 -0.001 0.000 0.284 203 S C -0.454 174.040 174.600 -0.178 0.000 1.171 203 S CA -0.471 57.670 58.200 -0.099 0.000 1.064 203 S CB -0.388 62.768 63.200 -0.072 0.000 0.967 203 S HN 0.539 nan 8.310 nan 0.000 0.484 204 L N 5.097 126.180 121.223 -0.234 0.000 2.322 204 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 204 L C 0.399 177.095 176.870 -0.291 0.000 1.014 204 L CA -0.681 53.958 54.840 -0.336 0.000 0.815 204 L CB 2.047 43.812 42.059 -0.490 0.000 1.247 204 L HN 0.777 nan 8.230 nan 0.000 0.421 205 T N -0.455 113.895 114.554 -0.340 0.000 2.901 205 T HA 0.799 5.148 4.350 -0.001 0.000 0.293 205 T C -0.339 174.107 174.700 -0.423 0.000 1.084 205 T CA -0.825 61.100 62.100 -0.293 0.000 1.008 205 T CB 2.004 70.745 68.868 -0.212 0.000 1.170 205 T HN 0.605 nan 8.240 nan 0.000 0.509 206 A N 0.742 123.382 122.820 -0.300 0.000 2.354 206 A HA 0.480 4.799 4.320 -0.001 0.000 0.269 206 A C 1.039 178.492 177.584 -0.219 0.000 1.109 206 A CA -0.950 50.910 52.037 -0.293 0.000 0.800 206 A CB 0.005 18.941 19.000 -0.107 0.000 1.045 206 A HN 0.951 nan 8.150 nan 0.000 0.489 207 W N 1.852 123.118 121.300 -0.057 0.000 2.465 207 W HA 0.201 4.860 4.660 -0.001 0.000 0.268 207 W C 0.910 177.406 176.519 -0.038 0.000 1.242 207 W CA 1.149 58.465 57.345 -0.048 0.000 1.248 207 W CB -0.368 29.063 29.460 -0.047 0.000 1.118 207 W HN 0.995 nan 8.180 nan 0.000 0.587 208 G N -1.267 107.662 108.800 0.214 0.000 2.356 208 G HA2 0.397 4.356 3.960 -0.001 0.000 0.281 208 G HA3 0.397 4.356 3.960 -0.001 0.000 0.281 208 G C -1.572 173.389 174.900 0.102 0.000 1.246 208 G CA -0.462 44.714 45.100 0.126 0.000 0.889 208 G HN 0.088 nan 8.290 nan 0.000 0.486 209 A N -1.173 121.687 122.820 0.067 0.000 2.407 209 A HA 0.673 4.992 4.320 -0.001 0.000 0.248 209 A C 1.409 179.032 177.584 0.066 0.000 1.082 209 A CA 1.363 53.429 52.037 0.049 0.000 0.785 209 A CB 0.247 19.259 19.000 0.021 0.000 1.020 209 A HN 2.805 nan 8.150 nan 0.000 0.489 210 G N 0.112 108.949 108.800 0.061 0.000 2.284 210 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.201 210 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.201 210 G C 0.883 175.836 174.900 0.088 0.000 0.998 210 G CA 0.404 45.540 45.100 0.060 0.000 0.651 210 G HN 1.102 nan 8.290 nan 0.000 0.489 211 V N 1.667 121.650 119.914 0.115 0.000 2.407 211 V HA 0.023 4.142 4.120 -0.001 0.000 0.248 211 V C 2.961 179.120 176.094 0.109 0.000 1.055 211 V CA 3.036 65.416 62.300 0.133 0.000 1.049 211 V CB -0.843 31.036 31.823 0.093 0.000 0.662 211 V HN 0.741 nan 8.190 nan 0.000 0.455 212 G N -1.292 107.551 108.800 0.071 0.000 2.559 212 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 212 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 212 G C 1.504 176.438 174.900 0.057 0.000 1.126 212 G CA 0.694 45.834 45.100 0.066 0.000 0.778 212 G HN 0.488 nan 8.290 nan 0.000 0.543 213 M N 0.108 119.728 119.600 0.033 0.000 2.509 213 M HA 0.210 4.689 4.480 -0.001 0.000 0.250 213 M C 0.934 177.192 176.300 -0.071 0.000 1.132 213 M CA -0.312 54.940 55.300 -0.080 0.000 1.080 213 M CB 0.071 32.602 32.600 -0.115 0.000 1.408 213 M HN 0.263 nan 8.290 nan 0.000 0.484 214 H N 0.004 119.058 119.070 -0.027 0.000 3.140 214 H HA 0.158 4.713 4.556 -0.001 0.000 0.316 214 H C 0.984 176.320 175.328 0.013 0.000 0.986 214 H CA 2.239 58.289 56.048 0.003 0.000 1.397 214 H CB 0.295 30.085 29.762 0.047 0.000 1.377 214 H HN 0.516 nan 8.280 nan 0.000 0.585 215 G N 4.333 112.717 108.800 -0.693 0.000 2.352 215 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.204 215 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.204 215 G C -0.038 174.810 174.900 -0.086 0.000 1.004 215 G CA -0.036 44.872 45.100 -0.319 0.000 0.648 215 G HN 0.617 nan 8.290 nan 0.000 0.491 216 I N 4.008 124.455 120.570 -0.204 0.000 2.618 216 I HA 0.242 4.411 4.170 -0.001 0.000 0.284 216 I C -1.189 174.796 176.117 -0.220 0.000 1.146 216 I CA -1.774 59.349 61.300 -0.296 0.000 1.425 216 I CB 0.390 38.145 38.000 -0.409 0.000 1.383 216 I HN 0.098 nan 8.210 nan 0.000 0.562 217 P HA 0.190 nan 4.420 nan 0.000 0.275 217 P C 0.452 177.691 177.300 -0.102 0.000 1.228 217 P CA -0.289 62.746 63.100 -0.108 0.000 0.786 217 P CB 0.985 32.637 31.700 -0.080 0.000 0.927 218 G N 0.979 109.746 108.800 -0.055 0.000 3.192 218 G HA2 0.084 4.044 3.960 -0.001 0.000 0.239 218 G HA3 0.084 4.044 3.960 -0.001 0.000 0.239 218 G C 0.100 174.989 174.900 -0.018 0.000 1.084 218 G CA -0.211 44.864 45.100 -0.042 0.000 0.784 218 G HN 0.639 nan 8.290 nan 0.000 0.540 219 D N -0.713 119.683 120.400 -0.006 0.000 2.398 219 D HA 0.259 4.899 4.640 -0.001 0.000 0.247 219 D C 1.245 177.553 176.300 0.013 0.000 1.227 219 D CA -0.254 53.751 54.000 0.010 0.000 0.980 219 D CB 1.462 42.274 40.800 0.021 0.000 1.106 219 D HN 0.117 nan 8.370 nan 0.000 0.493 220 V N -2.045 117.883 119.914 0.023 0.000 3.331 220 V HA 0.193 4.312 4.120 -0.001 0.000 0.332 220 V C 0.455 176.572 176.094 0.037 0.000 1.341 220 V CA -0.093 62.223 62.300 0.027 0.000 1.218 220 V CB -1.459 30.383 31.823 0.032 0.000 1.152 220 V HN 0.598 nan 8.190 nan 0.000 0.445 221 S N -0.263 115.462 115.700 0.042 0.000 2.596 221 S HA 0.213 4.682 4.470 -0.001 0.000 0.260 221 S C 1.479 176.124 174.600 0.076 0.000 1.336 221 S CA 0.581 58.814 58.200 0.055 0.000 0.993 221 S CB 1.329 64.562 63.200 0.055 0.000 0.923 221 S HN 0.572 nan 8.310 nan 0.000 0.567 222 S N 1.648 117.406 115.700 0.096 0.000 2.348 222 S HA 0.006 4.476 4.470 -0.001 0.000 0.221 222 S C -0.894 173.832 174.600 0.209 0.000 1.033 222 S CA 1.366 59.648 58.200 0.137 0.000 1.010 222 S CB -1.686 61.607 63.200 0.155 0.000 0.891 222 S HN 0.707 nan 8.310 nan 0.000 0.442 223 P HA 0.003 nan 4.420 nan 0.000 0.215 223 P C 1.579 179.025 177.300 0.243 0.000 1.153 223 P CA 1.352 64.681 63.100 0.382 0.000 0.853 223 P CB -0.232 31.678 31.700 0.351 0.000 0.788 224 S N -0.577 115.204 115.700 0.136 0.000 2.368 224 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 224 S C 1.912 176.522 174.600 0.016 0.000 1.030 224 S CA 1.092 59.316 58.200 0.039 0.000 0.999 224 S CB -0.640 62.571 63.200 0.018 0.000 0.844 224 S HN 0.175 nan 8.310 nan 0.000 0.459 225 R N -0.234 120.292 120.500 0.044 0.000 2.120 225 R HA -0.027 4.312 4.340 -0.001 0.000 0.234 225 R C 2.032 178.326 176.300 -0.010 0.000 1.123 225 R CA 1.256 57.359 56.100 0.005 0.000 0.975 225 R CB -0.396 29.909 30.300 0.007 0.000 0.866 225 R HN 0.420 nan 8.270 nan 0.000 0.446 226 F N 0.878 120.759 119.950 -0.115 0.000 2.084 226 F HA -0.214 4.312 4.527 -0.001 0.000 0.296 226 F C 2.141 177.871 175.800 -0.116 0.000 1.111 226 F CA 1.273 59.170 58.000 -0.171 0.000 1.224 226 F CB -0.127 38.683 39.000 -0.318 0.000 0.991 226 F HN -0.282 nan 8.300 nan 0.000 0.471 227 V N 0.977 121.001 119.914 0.183 0.000 2.392 227 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 227 V C 2.499 178.538 176.094 -0.091 0.000 1.059 227 V CA 2.377 64.674 62.300 -0.005 0.000 1.051 227 V CB -0.800 30.828 31.823 -0.325 0.000 0.658 227 V HN 0.352 nan 8.190 nan 0.000 0.455 228 R N -0.634 119.806 120.500 -0.101 0.000 2.100 228 R HA -0.028 4.311 4.340 -0.001 0.000 0.220 228 R C 2.258 178.551 176.300 -0.012 0.000 1.091 228 R CA 1.259 57.312 56.100 -0.079 0.000 0.986 228 R CB -0.134 30.114 30.300 -0.086 0.000 0.888 228 R HN 0.367 nan 8.270 nan 0.000 0.444 229 V N 0.862 120.726 119.914 -0.084 0.000 2.591 229 V HA -0.011 4.108 4.120 -0.001 0.000 0.249 229 V C 2.192 178.214 176.094 -0.120 0.000 1.053 229 V CA 1.591 63.832 62.300 -0.099 0.000 1.068 229 V CB 0.071 31.788 31.823 -0.176 0.000 0.689 229 V HN 0.484 nan 8.190 nan 0.000 0.462 230 A N -0.461 122.231 122.820 -0.214 0.000 1.892 230 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 230 A C 2.148 179.762 177.584 0.049 0.000 1.188 230 A CA 2.435 54.378 52.037 -0.156 0.000 0.631 230 A CB -1.097 17.798 19.000 -0.174 0.000 0.822 230 A HN 0.784 nan 8.150 nan 0.000 0.447 231 Y N 1.175 121.462 120.300 -0.021 0.000 2.165 231 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 231 Y C 2.578 178.566 175.900 0.147 0.000 1.155 231 Y CA 2.431 60.578 58.100 0.079 0.000 1.164 231 Y CB -0.567 37.871 38.460 -0.037 0.000 0.978 231 Y HN 0.307 nan 8.280 nan 0.000 0.513 232 T N 0.135 114.772 114.554 0.139 0.000 2.857 232 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 232 T C 1.608 176.332 174.700 0.041 0.000 1.048 232 T CA 1.367 63.507 62.100 0.067 0.000 1.139 232 T CB -0.425 68.516 68.868 0.122 0.000 0.874 232 T HN 0.336 nan 8.240 nan 0.000 0.455 233 N N 1.461 120.173 118.700 0.020 0.000 2.188 233 N HA 0.008 4.748 4.740 -0.001 0.000 0.184 233 N C 1.733 177.226 175.510 -0.027 0.000 1.018 233 N CA 1.254 54.299 53.050 -0.007 0.000 0.858 233 N CB -0.301 38.180 38.487 -0.010 0.000 0.989 233 N HN 0.374 nan 8.380 nan 0.000 0.426 234 A N -1.556 121.239 122.820 -0.041 0.000 2.123 234 A HA 0.056 4.376 4.320 -0.001 0.000 0.214 234 A C 1.043 178.440 177.584 -0.312 0.000 1.152 234 A CA 0.853 52.804 52.037 -0.143 0.000 0.728 234 A CB -0.382 18.523 19.000 -0.158 0.000 0.814 234 A HN 0.438 nan 8.150 nan 0.000 0.464 235 H N -3.541 115.383 119.070 -0.244 0.000 2.755 235 H HA 0.240 4.795 4.556 -0.001 0.000 0.273 235 H C -0.250 174.976 175.328 -0.170 0.000 1.055 235 H CA -0.463 55.425 56.048 -0.267 0.000 1.191 235 H CB -0.077 29.383 29.762 -0.503 0.000 1.536 235 H HN 0.536 nan 8.280 nan 0.000 0.529 236 Y N 3.252 123.462 120.300 -0.151 0.000 2.544 236 Y HA 0.126 4.675 4.550 -0.001 0.000 0.330 236 Y C -2.103 173.687 175.900 -0.183 0.000 1.136 236 Y CA -2.487 55.506 58.100 -0.177 0.000 1.417 236 Y CB 0.570 38.878 38.460 -0.254 0.000 1.229 236 Y HN 0.064 nan 8.280 nan 0.000 0.532 237 P HA -0.001 nan 4.420 nan 0.000 0.276 237 P C -1.102 176.243 177.300 0.076 0.000 1.230 237 P CA -0.268 62.853 63.100 0.035 0.000 0.776 237 P CB 0.597 32.280 31.700 -0.029 0.000 0.888 238 Q N 2.186 121.993 119.800 0.011 0.000 2.310 238 Q HA -0.069 4.270 4.340 -0.001 0.000 0.315 238 Q C -0.209 175.790 176.000 -0.001 0.000 1.081 238 Q CA 0.704 56.503 55.803 -0.007 0.000 0.981 238 Q CB 0.354 29.098 28.738 0.011 0.000 1.184 238 Q HN 0.379 nan 8.270 nan 0.000 0.389 239 Q N 1.763 121.544 119.800 -0.032 0.000 2.359 239 Q HA 0.270 4.609 4.340 -0.001 0.000 0.275 239 Q C -0.126 175.873 176.000 -0.001 0.000 1.082 239 Q CA -0.588 55.199 55.803 -0.026 0.000 0.849 239 Q CB 1.464 30.155 28.738 -0.078 0.000 1.377 239 Q HN 0.779 nan 8.270 nan 0.000 0.452 240 N N -1.187 117.516 118.700 0.005 0.000 2.232 240 N HA 0.062 4.801 4.740 -0.001 0.000 0.240 240 N C -1.280 174.254 175.510 0.039 0.000 1.307 240 N CA -0.192 52.878 53.050 0.034 0.000 0.859 240 N CB 0.542 39.049 38.487 0.035 0.000 1.260 240 N HN 0.513 nan 8.380 nan 0.000 0.501 241 D N -2.154 118.257 120.400 0.019 0.000 2.559 241 D HA 0.292 4.931 4.640 -0.001 0.000 0.250 241 D C 0.765 177.083 176.300 0.030 0.000 1.135 241 D CA -0.747 53.276 54.000 0.039 0.000 0.955 241 D CB 1.411 42.228 40.800 0.028 0.000 1.442 241 D HN -0.179 nan 8.370 nan 0.000 0.471 242 E N 0.660 120.910 120.200 0.083 0.000 2.033 242 E HA -0.247 4.102 4.350 -0.001 0.000 0.199 242 E C 2.019 178.619 176.600 -0.001 0.000 1.011 242 E CA 2.383 58.852 56.400 0.115 0.000 0.815 242 E CB -0.676 29.119 29.700 0.159 0.000 0.755 242 E HN 0.541 nan 8.360 nan 0.000 0.451 243 A N 0.704 123.524 122.820 0.001 0.000 1.883 243 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 243 A C 2.458 180.003 177.584 -0.064 0.000 1.186 243 A CA 2.485 54.502 52.037 -0.033 0.000 0.624 243 A CB -1.169 17.826 19.000 -0.008 0.000 0.822 243 A HN 0.431 nan 8.150 nan 0.000 0.444 244 A N -0.454 122.333 122.820 -0.054 0.000 2.015 244 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 244 A C 1.867 179.376 177.584 -0.127 0.000 1.163 244 A CA 1.725 53.733 52.037 -0.049 0.000 0.646 244 A CB -0.660 18.326 19.000 -0.023 0.000 0.806 244 A HN 0.695 nan 8.150 nan 0.000 0.448 245 N N -0.778 117.775 118.700 -0.245 0.000 2.290 245 N HA -0.024 4.715 4.740 -0.001 0.000 0.179 245 N C 1.453 176.770 175.510 -0.321 0.000 1.016 245 N CA 0.960 53.735 53.050 -0.459 0.000 0.871 245 N CB -0.001 37.789 38.487 -1.163 0.000 0.987 245 N HN 0.194 nan 8.380 nan 0.000 0.431 246 V N 0.031 119.792 119.914 -0.254 0.000 2.358 246 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 246 V C 2.314 178.401 176.094 -0.012 0.000 1.047 246 V CA 1.676 63.878 62.300 -0.164 0.000 1.035 246 V CB -0.464 31.105 31.823 -0.423 0.000 0.658 246 V HN 0.348 nan 8.190 nan 0.000 0.452 247 S N -0.135 115.535 115.700 -0.050 0.000 2.383 247 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 247 S C 2.224 176.901 174.600 0.128 0.000 1.026 247 S CA 1.780 60.005 58.200 0.042 0.000 0.981 247 S CB -0.366 62.885 63.200 0.086 0.000 0.818 247 S HN 0.599 nan 8.310 nan 0.000 0.472 248 R N -0.020 120.447 120.500 -0.055 0.000 2.115 248 R HA -0.039 4.300 4.340 -0.001 0.000 0.230 248 R C 2.277 178.439 176.300 -0.230 0.000 1.111 248 R CA 1.470 57.315 56.100 -0.424 0.000 0.976 248 R CB -0.446 29.184 30.300 -1.117 0.000 0.870 248 R HN 0.480 nan 8.270 nan 0.000 0.445 249 L N 0.242 121.506 121.223 0.070 0.000 2.044 249 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 249 L C 1.730 178.589 176.870 -0.017 0.000 1.075 249 L CA 1.662 56.589 54.840 0.145 0.000 0.747 249 L CB -0.531 41.604 42.059 0.126 0.000 0.903 249 L HN 0.085 nan 8.230 nan 0.000 0.435 250 F N -0.645 119.275 119.950 -0.051 0.000 2.146 250 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 250 F C 2.678 178.436 175.800 -0.071 0.000 1.096 250 F CA 1.634 59.583 58.000 -0.085 0.000 1.275 250 F CB -0.679 38.226 39.000 -0.159 0.000 1.008 250 F HN 0.223 nan 8.300 nan 0.000 0.480 251 H N -0.865 118.316 119.070 0.185 0.000 2.387 251 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 251 H C 2.231 177.624 175.328 0.109 0.000 1.090 251 H CA 1.895 58.034 56.048 0.152 0.000 1.332 251 H CB -0.703 29.182 29.762 0.205 0.000 1.386 251 H HN 0.201 nan 8.280 nan 0.000 0.516 252 T N 1.151 115.814 114.554 0.183 0.000 2.812 252 T HA -0.044 4.306 4.350 -0.001 0.000 0.264 252 T C 2.462 177.181 174.700 0.031 0.000 1.042 252 T CA 0.528 62.691 62.100 0.105 0.000 1.140 252 T CB -0.221 68.659 68.868 0.019 0.000 0.870 252 T HN 0.163 nan 8.240 nan 0.000 0.445 253 L N 0.680 121.887 121.223 -0.027 0.000 2.093 253 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 253 L C 2.928 179.783 176.870 -0.025 0.000 1.085 253 L CA 1.148 55.938 54.840 -0.083 0.000 0.755 253 L CB -0.753 41.188 42.059 -0.198 0.000 0.904 253 L HN 0.348 nan 8.230 nan 0.000 0.435 254 G N -0.638 108.179 108.800 0.028 0.000 2.470 254 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 254 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 254 G C 1.743 176.677 174.900 0.058 0.000 1.121 254 G CA 0.915 46.051 45.100 0.060 0.000 0.766 254 G HN 0.504 nan 8.290 nan 0.000 0.553 255 S N 0.099 115.835 115.700 0.059 0.000 2.474 255 S HA -0.026 4.443 4.470 -0.001 0.000 0.235 255 S C 1.565 176.175 174.600 0.016 0.000 0.997 255 S CA 1.335 59.563 58.200 0.046 0.000 0.949 255 S CB -0.122 63.112 63.200 0.057 0.000 0.766 255 S HN 0.779 nan 8.310 nan 0.000 0.517 256 V N -0.283 119.633 119.914 0.003 0.000 2.909 256 V HA 0.385 4.504 4.120 -0.001 0.000 0.362 256 V C 0.033 176.130 176.094 0.004 0.000 1.356 256 V CA -0.655 61.640 62.300 -0.008 0.000 1.195 256 V CB -1.049 30.753 31.823 -0.035 0.000 1.256 256 V HN 0.591 nan 8.190 nan 0.000 0.567 257 Q N 1.014 120.827 119.800 0.022 0.000 2.417 257 Q HA 0.549 4.888 4.340 -0.001 0.000 0.241 257 Q C -0.438 175.598 176.000 0.060 0.000 1.008 257 Q CA -0.378 55.452 55.803 0.044 0.000 0.901 257 Q CB 1.114 29.886 28.738 0.056 0.000 1.259 257 Q HN 0.565 nan 8.270 nan 0.000 0.489 258 M N 2.684 122.338 119.600 0.089 0.000 2.129 258 M HA 0.343 4.822 4.480 -0.001 0.000 0.348 258 M C -1.057 175.340 176.300 0.162 0.000 1.116 258 M CA -0.871 54.486 55.300 0.094 0.000 1.022 258 M CB 1.686 34.331 32.600 0.074 0.000 1.599 258 M HN 0.467 nan 8.290 nan 0.000 0.449 259 V N 1.801 121.788 119.914 0.121 0.000 2.617 259 V HA 0.184 4.303 4.120 -0.001 0.000 0.298 259 V C 0.198 176.326 176.094 0.057 0.000 1.048 259 V CA -0.628 61.772 62.300 0.167 0.000 0.964 259 V CB 1.729 33.599 31.823 0.079 0.000 1.004 259 V HN 0.698 nan 8.190 nan 0.000 0.466 260 D N 2.008 122.445 120.400 0.061 0.000 2.449 260 D HA 0.319 4.959 4.640 -0.001 0.000 0.236 260 D C 1.193 177.215 176.300 -0.464 0.000 1.149 260 D CA 1.745 55.630 54.000 -0.191 0.000 0.878 260 D CB 1.159 41.878 40.800 -0.136 0.000 1.198 260 D HN 0.899 nan 8.370 nan 0.000 0.446 261 G N 2.906 110.966 108.800 -1.233 0.000 2.284 261 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.247 261 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.247 261 G C 1.403 175.935 174.900 -0.614 0.000 1.012 261 G CA 0.720 44.939 45.100 -1.469 0.000 0.618 261 G HN 0.533 nan 8.290 nan 0.000 0.521 262 M N 0.388 119.835 119.600 -0.254 0.000 2.175 262 M HA 0.327 4.806 4.480 -0.001 0.000 0.264 262 M C 1.217 177.580 176.300 0.105 0.000 1.063 262 M CA 1.862 57.142 55.300 -0.033 0.000 1.119 262 M CB 0.037 32.636 32.600 -0.003 0.000 1.377 262 M HN 1.037 nan 8.290 nan 0.000 0.415 263 A N 0.497 123.467 122.820 0.251 0.000 2.500 263 A HA 0.440 4.759 4.320 -0.001 0.000 0.288 263 A C -0.972 176.752 177.584 0.232 0.000 1.045 263 A CA -0.871 51.292 52.037 0.211 0.000 0.830 263 A CB 0.855 19.913 19.000 0.098 0.000 1.337 263 A HN 0.126 nan 8.150 nan 0.000 0.400 264 K N 2.362 122.808 120.400 0.076 0.000 2.237 264 K HA 0.511 4.830 4.320 -0.001 0.000 0.270 264 K C 0.340 176.861 176.600 -0.131 0.000 1.015 264 K CA -0.128 56.068 56.287 -0.150 0.000 0.949 264 K CB 0.867 33.204 32.500 -0.271 0.000 0.976 264 K HN 0.775 nan 8.250 nan 0.000 0.472 265 M N 0.251 119.731 119.600 -0.199 0.000 2.114 265 M HA 0.082 4.561 4.480 -0.001 0.000 0.280 265 M C 1.780 177.981 176.300 -0.164 0.000 1.209 265 M CA 0.067 55.246 55.300 -0.202 0.000 1.044 265 M CB 0.325 32.731 32.600 -0.323 0.000 1.404 265 M HN 0.866 nan 8.290 nan 0.000 0.499 266 G N 0.289 109.010 108.800 -0.131 0.000 2.535 266 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 266 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 266 G C 0.592 175.434 174.900 -0.097 0.000 1.122 266 G CA 0.917 45.964 45.100 -0.089 0.000 0.769 266 G HN 0.871 nan 8.290 nan 0.000 0.549 267 D N -1.419 118.902 120.400 -0.132 0.000 2.368 267 D HA 0.227 4.867 4.640 -0.001 0.000 0.218 267 D C 1.608 177.816 176.300 -0.153 0.000 1.112 267 D CA 0.188 54.116 54.000 -0.120 0.000 0.834 267 D CB -0.470 40.268 40.800 -0.103 0.000 0.953 267 D HN 0.329 nan 8.370 nan 0.000 0.505 268 G N 0.118 108.802 108.800 -0.192 0.000 2.162 268 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 268 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 268 G C 0.034 174.713 174.900 -0.369 0.000 0.976 268 G CA 0.260 45.206 45.100 -0.256 0.000 0.655 268 G HN 0.489 nan 8.290 nan 0.000 0.533 269 Q N -0.874 118.729 119.800 -0.329 0.000 2.222 269 Q HA 0.613 4.952 4.340 -0.001 0.000 0.252 269 Q C -0.172 175.601 176.000 -0.378 0.000 0.926 269 Q CA -0.957 54.631 55.803 -0.358 0.000 0.899 269 Q CB 0.940 29.545 28.738 -0.222 0.000 1.250 269 Q HN 0.173 nan 8.270 nan 0.000 0.441 270 F N 1.417 121.298 119.950 -0.115 0.000 2.578 270 F HA 0.002 4.529 4.527 -0.001 0.000 0.376 270 F C 0.958 176.667 175.800 -0.150 0.000 1.085 270 F CA 0.126 58.058 58.000 -0.112 0.000 1.260 270 F CB 0.223 39.173 39.000 -0.083 0.000 1.095 270 F HN 0.448 nan 8.300 nan 0.000 0.573 271 E N 4.525 124.751 120.200 0.044 0.000 2.259 271 E HA 0.365 4.714 4.350 -0.001 0.000 0.281 271 E C -0.632 175.980 176.600 0.019 0.000 1.027 271 E CA -0.578 55.795 56.400 -0.045 0.000 0.838 271 E CB 0.621 30.270 29.700 -0.086 0.000 1.066 271 E HN 0.568 nan 8.360 nan 0.000 0.401 272 R N 2.478 122.975 120.500 -0.004 0.000 2.854 272 R HA 0.348 4.687 4.340 -0.001 0.000 0.271 272 R C -0.796 175.547 176.300 0.071 0.000 0.994 272 R CA -0.999 55.102 56.100 0.002 0.000 0.945 272 R CB 1.470 31.615 30.300 -0.258 0.000 1.194 272 R HN 0.346 nan 8.270 nan 0.000 0.476 273 T N 2.939 117.592 114.554 0.166 0.000 2.840 273 T HA 0.112 4.461 4.350 -0.001 0.000 0.276 273 T C 1.588 176.434 174.700 0.243 0.000 0.912 273 T CA 0.019 62.212 62.100 0.155 0.000 1.116 273 T CB -0.091 68.866 68.868 0.149 0.000 0.895 273 T HN 0.364 nan 8.240 nan 0.000 0.570 274 L N 2.732 124.035 121.223 0.132 0.000 2.056 274 L HA 0.147 4.486 4.340 -0.001 0.000 0.207 274 L C 0.656 177.727 176.870 0.335 0.000 1.078 274 L CA 1.028 55.990 54.840 0.204 0.000 0.749 274 L CB -0.147 41.994 42.059 0.137 0.000 0.901 274 L HN 0.651 nan 8.230 nan 0.000 0.433 275 F N -2.972 117.087 119.950 0.181 0.000 2.686 275 F HA 0.591 5.117 4.527 -0.001 0.000 0.311 275 F C -1.085 174.810 175.800 0.158 0.000 1.128 275 F CA -1.145 56.967 58.000 0.187 0.000 0.946 275 F CB 1.255 40.368 39.000 0.189 0.000 1.336 275 F HN -0.451 nan 8.300 nan 0.000 0.457 276 T N 2.027 116.929 114.554 0.581 0.000 2.890 276 T HA 0.602 4.952 4.350 -0.001 0.000 0.295 276 T C -0.791 174.196 174.700 0.478 0.000 0.993 276 T CA -0.627 61.675 62.100 0.338 0.000 0.979 276 T CB 1.079 70.029 68.868 0.137 0.000 0.967 276 T HN 0.909 nan 8.240 nan 0.000 0.441 277 S N 2.129 118.086 115.700 0.428 0.000 2.621 277 S HA 0.987 5.456 4.470 -0.001 0.000 0.302 277 S C 0.057 174.678 174.600 0.036 0.000 1.093 277 S CA -0.771 57.632 58.200 0.337 0.000 1.017 277 S CB 2.114 65.614 63.200 0.500 0.000 1.077 277 S HN 1.000 nan 8.310 nan 0.000 0.517 278 G N -0.371 108.408 108.800 -0.036 0.000 2.649 278 G HA2 0.582 4.541 3.960 -0.001 0.000 0.290 278 G HA3 0.582 4.541 3.960 -0.001 0.000 0.290 278 G C -2.373 172.433 174.900 -0.157 0.000 1.426 278 G CA -0.731 44.336 45.100 -0.055 0.000 0.794 278 G HN 0.990 nan 8.290 nan 0.000 0.483 279 Y N 0.199 120.477 120.300 -0.038 0.000 2.470 279 Y HA 0.727 5.276 4.550 -0.001 0.000 0.341 279 Y C -0.783 175.165 175.900 0.080 0.000 1.021 279 Y CA -1.171 56.931 58.100 0.004 0.000 1.025 279 Y CB 2.411 40.864 38.460 -0.011 0.000 1.266 279 Y HN 0.682 nan 8.280 nan 0.000 0.448 280 S N 3.173 118.437 115.700 -0.726 0.000 2.498 280 S HA 0.341 4.810 4.470 -0.001 0.000 0.317 280 S C 0.584 174.390 174.600 -1.323 0.000 1.090 280 S CA 0.044 57.697 58.200 -0.912 0.000 1.089 280 S CB 0.691 63.793 63.200 -0.163 0.000 0.997 280 S HN 0.898 nan 8.310 nan 0.000 0.470 281 S N 4.663 119.640 115.700 -1.204 0.000 2.461 281 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 281 S C 1.682 176.096 174.600 -0.311 0.000 1.005 281 S CA 0.411 58.292 58.200 -0.531 0.000 0.942 281 S CB -0.280 62.816 63.200 -0.174 0.000 0.776 281 S HN 0.755 nan 8.310 nan 0.000 0.514 282 K N 1.552 121.725 120.400 -0.378 0.000 2.147 282 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 282 K C 1.372 177.927 176.600 -0.075 0.000 1.049 282 K CA 1.705 57.895 56.287 -0.162 0.000 0.936 282 K CB -0.288 32.166 32.500 -0.077 0.000 0.722 282 K HN 0.668 nan 8.250 nan 0.000 0.446 283 T N -3.127 111.378 114.554 -0.081 0.000 3.132 283 T HA 0.171 4.520 4.350 -0.001 0.000 0.274 283 T C -0.247 174.450 174.700 -0.005 0.000 1.011 283 T CA -0.400 61.695 62.100 -0.008 0.000 0.899 283 T CB -0.511 68.386 68.868 0.048 0.000 1.089 283 T HN 0.266 nan 8.240 nan 0.000 0.543 284 N N 1.725 120.410 118.700 -0.025 0.000 2.700 284 N HA -0.136 4.603 4.740 -0.001 0.000 0.265 284 N C -1.050 174.539 175.510 0.132 0.000 0.975 284 N CA 0.616 53.731 53.050 0.109 0.000 0.800 284 N CB -0.693 37.867 38.487 0.121 0.000 0.908 284 N HN 0.480 nan 8.380 nan 0.000 0.551 285 T N 0.542 115.139 114.554 0.071 0.000 2.861 285 T HA 0.298 4.647 4.350 -0.001 0.000 0.287 285 T C -0.653 174.116 174.700 0.115 0.000 1.003 285 T CA -0.458 61.648 62.100 0.010 0.000 0.977 285 T CB 1.324 70.052 68.868 -0.233 0.000 0.996 285 T HN 0.095 nan 8.240 nan 0.000 0.448 286 Y N 1.898 122.209 120.300 0.019 0.000 2.320 286 Y HA 0.563 5.112 4.550 -0.002 0.000 0.324 286 Y C -0.804 175.145 175.900 0.082 0.000 1.190 286 Y CA -0.539 57.653 58.100 0.153 0.000 1.215 286 Y CB 0.832 39.368 38.460 0.127 0.000 1.221 286 Y HN 0.600 nan 8.280 nan 0.000 0.486 287 Y N 3.718 124.143 120.300 0.209 0.000 2.545 287 Y HA 0.642 5.191 4.550 -0.002 0.000 0.348 287 Y C -0.463 175.688 175.900 0.418 0.000 1.002 287 Y CA -1.141 57.158 58.100 0.331 0.000 1.039 287 Y CB 2.276 40.908 38.460 0.287 0.000 1.271 287 Y HN 0.518 nan 8.280 nan 0.000 0.467 288 M N 3.593 123.545 119.600 0.586 0.000 2.373 288 M HA 0.382 4.861 4.480 -0.001 0.000 0.290 288 M C -2.218 174.309 176.300 0.378 0.000 1.143 288 M CA -0.417 55.181 55.300 0.495 0.000 0.949 288 M CB 1.719 34.505 32.600 0.310 0.000 1.756 288 M HN 0.891 nan 8.290 nan 0.000 0.494 289 N N 1.437 120.391 118.700 0.422 0.000 2.831 289 N HA 0.847 5.587 4.740 -0.001 0.000 0.276 289 N C -1.521 174.190 175.510 0.336 0.000 1.416 289 N CA -0.188 53.034 53.050 0.287 0.000 0.799 289 N CB 1.905 40.502 38.487 0.183 0.000 1.554 289 N HN 0.721 nan 8.380 nan 0.000 0.541 290 T N -5.232 109.481 114.554 0.266 0.000 2.812 290 T HA 0.294 4.644 4.350 -0.001 0.000 0.294 290 T C 0.217 175.074 174.700 0.262 0.000 1.159 290 T CA -0.660 61.625 62.100 0.308 0.000 1.008 290 T CB 0.834 69.865 68.868 0.272 0.000 1.289 290 T HN 0.460 nan 8.240 nan 0.000 0.514 291 Y N 0.734 121.143 120.300 0.182 0.000 2.224 291 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 291 Y C 1.729 177.703 175.900 0.123 0.000 1.146 291 Y CA 1.955 60.139 58.100 0.141 0.000 1.182 291 Y CB -0.164 38.379 38.460 0.137 0.000 0.983 291 Y HN 0.656 nan 8.280 nan 0.000 0.524 292 D N -0.644 119.932 120.400 0.294 0.000 2.323 292 D HA -0.016 4.623 4.640 -0.001 0.000 0.209 292 D C -0.210 176.158 176.300 0.113 0.000 0.973 292 D CA 1.065 55.191 54.000 0.211 0.000 0.874 292 D CB 0.115 41.042 40.800 0.212 0.000 0.930 292 D HN 0.256 nan 8.370 nan 0.000 0.521 293 D N -0.901 119.561 120.400 0.102 0.000 2.470 293 D HA 0.098 4.737 4.640 -0.001 0.000 0.233 293 D C -2.254 174.083 176.300 0.062 0.000 1.372 293 D CA -1.491 52.552 54.000 0.072 0.000 0.994 293 D CB 2.010 42.862 40.800 0.086 0.000 1.377 293 D HN -0.168 nan 8.370 nan 0.000 0.586 294 P HA 0.132 nan 4.420 nan 0.000 0.241 294 P C 0.368 177.658 177.300 -0.017 0.000 1.191 294 P CA -0.020 63.088 63.100 0.012 0.000 0.771 294 P CB 0.146 31.835 31.700 -0.018 0.000 0.929 295 A N 1.001 123.815 122.820 -0.009 0.000 2.546 295 A HA 0.152 4.472 4.320 -0.001 0.000 0.243 295 A C 0.441 177.994 177.584 -0.052 0.000 1.063 295 A CA 0.009 52.025 52.037 -0.035 0.000 0.757 295 A CB -0.698 18.296 19.000 -0.010 0.000 0.991 295 A HN 0.111 nan 8.150 nan 0.000 0.503 296 I N 3.909 124.401 120.570 -0.130 0.000 2.322 296 I HA 0.165 4.334 4.170 -0.001 0.000 0.292 296 I C 0.763 176.860 176.117 -0.032 0.000 1.060 296 I CA -0.021 61.176 61.300 -0.172 0.000 1.309 296 I CB 0.443 38.173 38.000 -0.450 0.000 1.415 296 I HN 0.652 nan 8.210 nan 0.000 0.492 297 R N 4.392 124.923 120.500 0.051 0.000 2.459 297 R HA 0.432 4.771 4.340 -0.001 0.000 0.281 297 R C -0.105 176.136 176.300 -0.099 0.000 1.050 297 R CA -0.354 55.731 56.100 -0.025 0.000 1.055 297 R CB 1.652 31.988 30.300 0.061 0.000 1.045 297 R HN 0.709 nan 8.270 nan 0.000 0.495 298 S N 1.336 116.773 115.700 -0.439 0.000 2.607 298 S HA 0.597 5.066 4.470 -0.001 0.000 0.303 298 S C -1.086 172.999 174.600 -0.858 0.000 1.086 298 S CA -0.824 57.062 58.200 -0.523 0.000 0.995 298 S CB 1.200 64.169 63.200 -0.386 0.000 1.084 298 S HN 0.556 nan 8.310 nan 0.000 0.507 299 Y N -0.116 120.115 120.300 -0.115 0.000 2.359 299 Y HA 0.579 5.129 4.550 -0.000 0.000 0.336 299 Y C 0.050 175.976 175.900 0.044 0.000 1.098 299 Y CA -0.887 57.243 58.100 0.050 0.000 1.272 299 Y CB 1.152 39.645 38.460 0.055 0.000 1.112 299 Y HN 1.039 nan 8.280 nan 0.000 0.481 300 A N 3.654 126.570 122.820 0.161 0.000 2.328 300 A HA 0.437 4.756 4.320 -0.001 0.000 0.284 300 A C 1.049 178.775 177.584 0.237 0.000 1.160 300 A CA -0.500 51.604 52.037 0.111 0.000 0.818 300 A CB 0.675 19.690 19.000 0.025 0.000 1.087 300 A HN 1.022 nan 8.150 nan 0.000 0.504 301 M N 2.524 122.229 119.600 0.176 0.000 2.082 301 M HA -0.250 4.229 4.480 -0.001 0.000 0.258 301 M C 2.388 178.797 176.300 0.183 0.000 1.069 301 M CA 2.164 57.572 55.300 0.180 0.000 1.102 301 M CB -0.409 32.240 32.600 0.083 0.000 1.336 301 M HN 0.939 nan 8.290 nan 0.000 0.404 302 A N 0.123 123.000 122.820 0.095 0.000 2.171 302 A HA -0.232 4.087 4.320 -0.001 0.000 0.223 302 A C 1.259 178.841 177.584 -0.003 0.000 1.166 302 A CA 2.191 54.254 52.037 0.043 0.000 0.668 302 A CB -0.815 18.197 19.000 0.020 0.000 0.807 302 A HN 0.505 nan 8.150 nan 0.000 0.475 303 D N -2.547 117.837 120.400 -0.025 0.000 2.339 303 D HA 0.251 4.891 4.640 -0.001 0.000 0.217 303 D C -0.575 175.350 176.300 -0.625 0.000 1.050 303 D CA 0.411 54.218 54.000 -0.321 0.000 0.856 303 D CB 0.020 40.562 40.800 -0.431 0.000 0.922 303 D HN 0.555 nan 8.370 nan 0.000 0.518 304 Y N -0.143 120.155 120.300 -0.004 0.000 2.499 304 Y HA 0.262 4.812 4.550 0.000 0.000 0.347 304 Y C -0.077 175.816 175.900 -0.011 0.000 0.987 304 Y CA -1.624 56.471 58.100 -0.008 0.000 1.044 304 Y CB 1.368 39.820 38.460 -0.014 0.000 1.245 304 Y HN -0.339 nan 8.280 nan 0.000 0.461 305 D N 2.199 122.665 120.400 0.110 0.000 2.393 305 D HA 0.119 4.758 4.640 -0.001 0.000 0.232 305 D C 0.418 176.757 176.300 0.066 0.000 1.192 305 D CA -0.050 53.986 54.000 0.061 0.000 0.882 305 D CB 0.642 41.464 40.800 0.037 0.000 1.038 305 D HN 0.382 nan 8.370 nan 0.000 0.499 306 M N 2.059 121.689 119.600 0.050 0.000 2.659 306 M HA 0.004 4.483 4.480 -0.001 0.000 0.243 306 M C 0.332 176.647 176.300 0.025 0.000 1.111 306 M CA 0.473 55.791 55.300 0.031 0.000 1.070 306 M CB -0.034 32.572 32.600 0.011 0.000 1.525 306 M HN 0.407 nan 8.290 nan 0.000 0.517 307 D N -0.059 120.359 120.400 0.030 0.000 2.367 307 D HA 0.059 4.698 4.640 -0.001 0.000 0.207 307 D C 0.989 177.312 176.300 0.040 0.000 1.034 307 D CA 0.195 54.213 54.000 0.029 0.000 0.861 307 D CB 0.436 41.249 40.800 0.022 0.000 0.943 307 D HN 0.300 nan 8.370 nan 0.000 0.515 308 S N 0.224 115.952 115.700 0.046 0.000 2.617 308 S HA 0.121 4.590 4.470 -0.001 0.000 0.255 308 S C 1.222 175.870 174.600 0.080 0.000 1.318 308 S CA -0.147 58.085 58.200 0.054 0.000 0.978 308 S CB 1.107 64.340 63.200 0.053 0.000 0.961 308 S HN 0.098 nan 8.310 nan 0.000 0.582 309 S N -1.691 114.064 115.700 0.091 0.000 2.629 309 S HA 0.271 4.740 4.470 -0.001 0.000 0.236 309 S C -0.229 174.496 174.600 0.209 0.000 1.010 309 S CA -0.619 57.662 58.200 0.135 0.000 0.981 309 S CB -0.117 63.131 63.200 0.079 0.000 0.919 309 S HN 0.627 nan 8.310 nan 0.000 0.514 310 E N 1.848 122.139 120.200 0.150 0.000 2.191 310 E HA 0.406 4.755 4.350 -0.001 0.000 0.278 310 E C -0.406 176.220 176.600 0.043 0.000 0.972 310 E CA -0.542 55.932 56.400 0.124 0.000 0.804 310 E CB 1.700 31.438 29.700 0.063 0.000 1.110 310 E HN 0.400 nan 8.360 nan 0.000 0.394 311 L N 3.318 124.523 121.223 -0.030 0.000 2.490 311 L HA 0.184 4.523 4.340 -0.001 0.000 0.274 311 L C 0.343 177.137 176.870 -0.126 0.000 1.201 311 L CA 0.252 54.975 54.840 -0.196 0.000 0.869 311 L CB -0.022 41.868 42.059 -0.280 0.000 1.123 311 L HN 0.331 nan 8.230 nan 0.000 0.484 312 I N 1.930 122.407 120.570 -0.155 0.000 2.433 312 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 312 I C -0.127 175.892 176.117 -0.162 0.000 1.001 312 I CA -0.026 61.208 61.300 -0.110 0.000 1.119 312 I CB 1.999 39.971 38.000 -0.046 0.000 1.289 312 I HN 0.500 nan 8.210 nan 0.000 0.438 313 S N 4.656 120.284 115.700 -0.121 0.000 2.509 313 S HA 0.727 5.197 4.470 -0.001 0.000 0.297 313 S C -0.657 173.894 174.600 -0.082 0.000 1.118 313 S CA -0.652 57.464 58.200 -0.140 0.000 1.074 313 S CB 2.210 65.336 63.200 -0.124 0.000 1.038 313 S HN 0.484 nan 8.310 nan 0.000 0.498 314 V N 0.584 120.436 119.914 -0.102 0.000 3.078 314 V HA 1.043 5.162 4.120 -0.001 0.000 0.311 314 V C -0.520 175.565 176.094 -0.015 0.000 1.138 314 V CA -0.026 62.270 62.300 -0.007 0.000 1.007 314 V CB 1.464 33.347 31.823 0.100 0.000 1.045 314 V HN 1.243 nan 8.190 nan 0.000 0.432 315 A N 4.010 126.864 122.820 0.058 0.000 4.047 315 A HA 0.960 5.279 4.320 -0.001 0.000 0.273 315 A C -1.349 176.291 177.584 0.094 0.000 1.016 315 A CA -0.359 51.722 52.037 0.072 0.000 0.565 315 A CB 0.854 19.868 19.000 0.022 0.000 1.701 315 A HN 1.336 nan 8.150 nan 0.000 0.814 316 R N 0.000 120.548 120.500 0.081 0.000 2.786 316 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 316 R CA 0.000 56.141 56.100 0.068 0.000 0.921 316 R CB 0.000 30.335 30.300 0.059 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535