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 2fu9_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 4.127 124.042 119.914 0.003 0.000 2.357 25 V HA 0.404 4.524 4.120 -0.001 0.000 0.284 25 V C -1.473 174.623 176.094 0.003 0.000 1.018 25 V CA -1.158 61.143 62.300 0.003 0.000 0.841 25 V CB 0.811 32.636 31.823 0.003 0.000 0.991 25 V HN 0.541 nan 8.190 nan 0.000 0.437 26 P HA 0.452 nan 4.420 nan 0.000 0.276 26 P C -0.322 176.981 177.300 0.005 0.000 1.252 26 P CA -0.641 62.462 63.100 0.004 0.000 0.802 26 P CB 1.092 32.794 31.700 0.004 0.000 1.035 27 L N 1.468 122.694 121.223 0.005 0.000 2.499 27 L HA 0.138 4.477 4.340 -0.001 0.000 0.281 27 L C -1.398 175.476 176.870 0.007 0.000 1.234 27 L CA -1.468 53.376 54.840 0.006 0.000 0.839 27 L CB -0.813 41.250 42.059 0.006 0.000 1.104 27 L HN 0.396 nan 8.230 nan 0.000 0.500 28 P HA 0.075 nan 4.420 nan 0.000 0.272 28 P C -1.021 176.285 177.300 0.009 0.000 1.223 28 P CA -0.540 62.565 63.100 0.008 0.000 0.784 28 P CB 0.551 32.257 31.700 0.010 0.000 0.923 29 Q N 0.839 120.645 119.800 0.009 0.000 2.421 29 Q HA 0.201 4.540 4.340 -0.001 0.000 0.255 29 Q C 0.368 176.376 176.000 0.013 0.000 1.013 29 Q CA -0.291 55.518 55.803 0.010 0.000 0.895 29 Q CB 0.300 29.044 28.738 0.009 0.000 1.271 29 Q HN 0.444 nan 8.270 nan 0.000 0.460 30 L N 2.143 123.375 121.223 0.015 0.000 2.514 30 L HA 0.012 4.352 4.340 -0.001 0.000 0.280 30 L C 0.820 177.703 176.870 0.022 0.000 1.223 30 L CA 0.607 55.458 54.840 0.019 0.000 0.864 30 L CB 0.052 42.124 42.059 0.021 0.000 1.118 30 L HN 0.259 nan 8.230 nan 0.000 0.494 31 R N 2.457 122.972 120.500 0.026 0.000 2.393 31 R HA 0.592 4.931 4.340 -0.001 0.000 0.310 31 R C -0.368 175.960 176.300 0.047 0.000 0.968 31 R CA -0.714 55.404 56.100 0.029 0.000 0.867 31 R CB 1.750 32.065 30.300 0.025 0.000 1.124 31 R HN 0.727 nan 8.270 nan 0.000 0.450 32 A N 2.447 125.297 122.820 0.050 0.000 2.351 32 A HA 0.053 4.373 4.320 -0.001 0.000 0.257 32 A C -0.746 176.913 177.584 0.126 0.000 1.087 32 A CA -0.273 51.812 52.037 0.079 0.000 0.798 32 A CB 0.184 19.214 19.000 0.051 0.000 1.033 32 A HN 0.696 nan 8.150 nan 0.000 0.488 33 Y N 2.953 123.251 120.300 -0.004 0.000 2.640 33 Y HA 0.334 4.883 4.550 -0.001 0.000 0.355 33 Y C 0.727 176.604 175.900 -0.038 0.000 1.088 33 Y CA -0.209 57.878 58.100 -0.022 0.000 1.443 33 Y CB -0.610 37.857 38.460 0.011 0.000 1.224 33 Y HN 0.671 nan 8.280 nan 0.000 0.516 34 T N 3.907 118.410 114.554 -0.085 0.000 2.902 34 T HA 0.743 5.093 4.350 -0.001 0.000 0.283 34 T C -0.164 174.294 174.700 -0.403 0.000 1.009 34 T CA -0.446 61.520 62.100 -0.224 0.000 1.051 34 T CB 1.594 70.386 68.868 -0.126 0.000 0.999 34 T HN 0.582 nan 8.240 nan 0.000 0.474 35 V N -1.512 118.123 119.914 -0.465 0.000 3.160 35 V HA 0.624 4.744 4.120 -0.001 0.000 0.310 35 V C -0.974 174.768 176.094 -0.588 0.000 1.181 35 V CA -1.380 60.493 62.300 -0.711 0.000 1.047 35 V CB 1.648 32.987 31.823 -0.807 0.000 1.068 35 V HN 0.800 nan 8.190 nan 0.000 0.441 36 D N 1.097 120.981 120.400 -0.860 0.000 2.472 36 D HA 0.387 5.026 4.640 -0.001 0.000 0.237 36 D C 1.289 177.451 176.300 -0.231 0.000 1.141 36 D CA 0.841 54.551 54.000 -0.483 0.000 0.875 36 D CB 1.675 42.208 40.800 -0.444 0.000 1.192 36 D HN 0.964 nan 8.370 nan 0.000 0.450 37 A N 2.264 125.025 122.820 -0.099 0.000 1.948 37 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 37 A C 2.098 179.721 177.584 0.065 0.000 1.177 37 A CA 2.367 54.392 52.037 -0.020 0.000 0.636 37 A CB -0.677 18.315 19.000 -0.014 0.000 0.815 37 A HN 0.600 nan 8.150 nan 0.000 0.449 38 S N -1.798 113.980 115.700 0.130 0.000 2.419 38 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 38 S C 1.564 176.346 174.600 0.302 0.000 1.016 38 S CA 1.199 59.521 58.200 0.203 0.000 0.974 38 S CB -0.714 62.623 63.200 0.228 0.000 0.786 38 S HN 0.677 nan 8.310 nan 0.000 0.492 39 W N 1.652 122.960 121.300 0.014 0.000 2.425 39 W HA 0.298 4.959 4.660 0.002 0.000 0.277 39 W C 1.579 178.083 176.519 -0.026 0.000 1.231 39 W CA -0.072 57.280 57.345 0.010 0.000 1.248 39 W CB -0.649 28.806 29.460 -0.009 0.000 1.117 39 W HN 0.315 nan 8.180 nan 0.000 0.568 40 L N 0.106 121.436 121.223 0.179 0.000 2.769 40 L HA 0.193 4.532 4.340 -0.001 0.000 0.240 40 L C 0.643 177.509 176.870 -0.007 0.000 1.163 40 L CA -0.119 54.753 54.840 0.054 0.000 0.962 40 L CB -0.297 41.773 42.059 0.018 0.000 1.258 40 L HN -0.319 nan 8.230 nan 0.000 0.513 41 Q N 2.186 121.996 119.800 0.017 0.000 2.361 41 Q HA 0.293 4.632 4.340 -0.001 0.000 0.250 41 Q C -2.430 173.521 176.000 -0.082 0.000 1.023 41 Q CA -2.056 53.737 55.803 -0.016 0.000 0.915 41 Q CB 0.984 29.744 28.738 0.036 0.000 1.238 41 Q HN -0.068 nan 8.270 nan 0.000 0.451 42 P HA 0.062 nan 4.420 nan 0.000 0.267 42 P C -0.899 176.350 177.300 -0.085 0.000 1.200 42 P CA 0.316 63.192 63.100 -0.375 0.000 0.772 42 P CB 0.495 31.948 31.700 -0.411 0.000 0.855 43 M N 0.490 120.110 119.600 0.033 0.000 2.593 43 M HA 0.822 5.301 4.480 -0.001 0.000 0.290 43 M C -0.882 175.523 176.300 0.175 0.000 1.244 43 M CA -1.319 54.048 55.300 0.111 0.000 0.857 43 M CB 2.335 34.995 32.600 0.100 0.000 1.738 43 M HN 0.174 nan 8.290 nan 0.000 0.461 44 A N 1.293 124.184 122.820 0.119 0.000 2.346 44 A HA 0.709 5.029 4.320 -0.001 0.000 0.252 44 A C -2.513 175.124 177.584 0.089 0.000 1.089 44 A CA -1.271 50.821 52.037 0.092 0.000 0.797 44 A CB -0.807 18.238 19.000 0.076 0.000 1.047 44 A HN 0.642 nan 8.150 nan 0.000 0.494 45 P HA 0.228 nan 4.420 nan 0.000 0.264 45 P C -0.923 176.586 177.300 0.347 0.000 1.193 45 P CA 0.214 63.411 63.100 0.162 0.000 0.763 45 P CB 0.303 31.997 31.700 -0.010 0.000 0.810 46 L N 3.432 124.833 121.223 0.296 0.000 2.319 46 L HA 0.371 4.710 4.340 -0.001 0.000 0.281 46 L C -0.199 176.654 176.870 -0.027 0.000 1.005 46 L CA -0.533 54.394 54.840 0.146 0.000 0.828 46 L CB 1.424 43.502 42.059 0.032 0.000 1.227 46 L HN 0.257 nan 8.230 nan 0.000 0.415 47 Q N 3.658 123.222 119.800 -0.392 0.000 2.304 47 Q HA 0.236 4.576 4.340 -0.001 0.000 0.260 47 Q C 0.096 175.834 176.000 -0.435 0.000 0.965 47 Q CA -0.176 55.023 55.803 -1.007 0.000 0.898 47 Q CB 0.943 28.849 28.738 -1.385 0.000 1.196 47 Q HN 0.788 nan 8.270 nan 0.000 0.402 48 I N 1.682 122.021 120.570 -0.385 0.000 3.300 48 I HA 0.323 4.493 4.170 -0.001 0.000 0.279 48 I C 0.687 176.737 176.117 -0.112 0.000 1.172 48 I CA 0.621 61.847 61.300 -0.123 0.000 1.431 48 I CB -0.768 37.175 38.000 -0.095 0.000 1.240 48 I HN 0.639 nan 8.210 nan 0.000 0.453 49 A N 0.248 122.965 122.820 -0.171 0.000 2.535 49 A HA 0.445 4.764 4.320 -0.001 0.000 0.296 49 A C 0.195 177.707 177.584 -0.120 0.000 1.248 49 A CA -0.265 51.715 52.037 -0.094 0.000 0.686 49 A CB 0.305 19.305 19.000 0.000 0.000 1.315 49 A HN 0.032 nan 8.150 nan 0.000 0.460 50 D N -0.035 120.360 120.400 -0.009 0.000 2.182 50 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 50 D C 0.831 177.057 176.300 -0.124 0.000 0.986 50 D CA 1.860 55.824 54.000 -0.059 0.000 0.847 50 D CB -0.052 40.747 40.800 -0.002 0.000 0.942 50 D HN 0.598 nan 8.370 nan 0.000 0.467 51 H N -1.736 117.398 119.070 0.106 0.000 2.893 51 H HA 0.232 4.787 4.556 -0.001 0.000 0.270 51 H C -0.071 175.425 175.328 0.280 0.000 1.095 51 H CA 0.146 56.321 56.048 0.210 0.000 1.186 51 H CB 1.006 30.868 29.762 0.167 0.000 1.562 51 H HN -0.102 nan 8.280 nan 0.000 0.536 52 T N 1.356 116.060 114.554 0.249 0.000 2.812 52 T HA 0.259 4.609 4.350 -0.001 0.000 0.282 52 T C -1.014 173.656 174.700 -0.050 0.000 0.990 52 T CA -0.526 61.715 62.100 0.235 0.000 0.960 52 T CB 1.250 70.302 68.868 0.306 0.000 0.948 52 T HN 0.145 nan 8.240 nan 0.000 0.438 53 W N 1.872 123.174 121.300 0.003 0.000 2.883 53 W HA 0.546 5.205 4.660 -0.001 0.000 0.335 53 W C -0.203 176.227 176.519 -0.148 0.000 1.083 53 W CA -1.008 56.298 57.345 -0.065 0.000 1.233 53 W CB 1.360 30.779 29.460 -0.067 0.000 1.412 53 W HN 0.431 nan 8.180 nan 0.000 0.490 54 Q N 3.956 123.735 119.800 -0.034 0.000 2.293 54 Q HA 0.359 4.699 4.340 -0.001 0.000 0.263 54 Q C -0.030 175.907 176.000 -0.104 0.000 1.002 54 Q CA 0.412 56.074 55.803 -0.234 0.000 0.910 54 Q CB 0.547 28.883 28.738 -0.669 0.000 1.185 54 Q HN 0.617 nan 8.270 nan 0.000 0.401 55 I N 0.978 121.487 120.570 -0.102 0.000 4.102 55 I HA 0.567 4.737 4.170 -0.001 0.000 0.325 55 I C 0.631 176.735 176.117 -0.021 0.000 1.471 55 I CA -0.535 60.721 61.300 -0.072 0.000 1.133 55 I CB 0.612 38.542 38.000 -0.118 0.000 1.184 55 I HN 0.547 nan 8.210 nan 0.000 0.451 56 G N 1.850 110.644 108.800 -0.010 0.000 3.022 56 G HA2 0.445 4.405 3.960 -0.001 0.000 0.157 56 G HA3 0.445 4.405 3.960 -0.001 0.000 0.157 56 G C 0.196 175.198 174.900 0.169 0.000 1.691 56 G CA 0.733 45.888 45.100 0.093 0.000 1.079 56 G HN 0.405 nan 8.290 nan 0.000 0.549 68 D N 0.580 121.070 120.400 0.151 0.000 2.501 68 D HA 0.307 4.947 4.640 -0.001 0.000 0.224 68 D C -0.648 175.559 176.300 -0.154 0.000 1.202 68 D CA 0.330 54.346 54.000 0.025 0.000 0.829 68 D CB 0.963 41.813 40.800 0.084 0.000 1.023 68 D HN 0.033 nan 8.370 nan 0.000 0.499 69 L N 0.485 121.689 121.223 -0.031 0.000 2.438 69 L HA 0.326 4.666 4.340 -0.001 0.000 0.270 69 L C -0.040 176.871 176.870 0.068 0.000 0.972 69 L CA -0.537 54.243 54.840 -0.102 0.000 0.831 69 L CB 2.467 44.418 42.059 -0.180 0.000 1.273 69 L HN -0.303 nan 8.230 nan 0.000 0.405 70 T N 2.343 116.965 114.554 0.113 0.000 2.884 70 T HA 0.557 4.907 4.350 -0.001 0.000 0.298 70 T C 0.013 174.726 174.700 0.021 0.000 0.998 70 T CA -0.263 61.909 62.100 0.120 0.000 1.124 70 T CB 1.128 70.117 68.868 0.201 0.000 0.931 70 T HN 0.645 nan 8.240 nan 0.000 0.531 71 A N 3.940 126.714 122.820 -0.077 0.000 2.476 71 A HA 0.605 4.925 4.320 -0.001 0.000 0.280 71 A C -0.742 176.745 177.584 -0.162 0.000 1.081 71 A CA -0.700 51.278 52.037 -0.099 0.000 0.753 71 A CB 0.683 19.649 19.000 -0.057 0.000 1.248 71 A HN 0.792 nan 8.150 nan 0.000 0.424 72 L N 2.675 123.764 121.223 -0.224 0.000 2.275 72 L HA 0.502 4.841 4.340 -0.001 0.000 0.288 72 L C -0.549 176.236 176.870 -0.142 0.000 1.046 72 L CA -0.815 53.909 54.840 -0.193 0.000 0.805 72 L CB 1.511 43.418 42.059 -0.253 0.000 1.193 72 L HN 0.671 nan 8.230 nan 0.000 0.426 73 L N 4.975 126.172 121.223 -0.044 0.000 2.282 73 L HA 0.490 4.830 4.340 -0.001 0.000 0.288 73 L C -0.556 176.356 176.870 0.069 0.000 1.033 73 L CA -0.149 54.672 54.840 -0.032 0.000 0.807 73 L CB 1.644 43.681 42.059 -0.036 0.000 1.209 73 L HN 0.250 nan 8.230 nan 0.000 0.423 74 V N 5.321 125.233 119.914 -0.004 0.000 2.334 74 V HA 0.402 4.521 4.120 -0.001 0.000 0.281 74 V C -0.264 175.885 176.094 0.092 0.000 1.016 74 V CA -0.606 61.748 62.300 0.090 0.000 0.832 74 V CB 1.191 33.018 31.823 0.006 0.000 0.999 74 V HN 0.719 nan 8.190 nan 0.000 0.439 75 Q N 3.191 123.104 119.800 0.188 0.000 2.360 75 Q HA 0.465 4.804 4.340 -0.001 0.000 0.254 75 Q C 0.352 176.487 176.000 0.225 0.000 0.975 75 Q CA -0.265 55.626 55.803 0.146 0.000 0.912 75 Q CB 1.719 30.529 28.738 0.120 0.000 1.212 75 Q HN 0.907 nan 8.270 nan 0.000 0.452 76 T N -1.142 113.486 114.554 0.124 0.000 2.948 76 T HA 0.397 4.747 4.350 -0.001 0.000 0.285 76 T C -1.826 172.928 174.700 0.089 0.000 1.019 76 T CA -2.136 60.028 62.100 0.106 0.000 1.013 76 T CB 1.139 70.031 68.868 0.039 0.000 1.117 76 T HN 0.165 nan 8.240 nan 0.000 0.533 77 P HA 0.021 nan 4.420 nan 0.000 0.218 77 P C 0.242 177.559 177.300 0.028 0.000 1.146 77 P CA 1.028 64.162 63.100 0.055 0.000 0.813 77 P CB 0.049 31.777 31.700 0.048 0.000 0.778 78 D N -0.687 119.725 120.400 0.020 0.000 2.755 78 D HA 0.413 5.052 4.640 -0.001 0.000 0.257 78 D C 0.874 177.171 176.300 -0.005 0.000 1.291 78 D CA 0.269 54.272 54.000 0.006 0.000 0.836 78 D CB 0.248 41.050 40.800 0.005 0.000 1.059 78 D HN 0.087 nan 8.370 nan 0.000 0.486 79 G N 0.175 108.971 108.800 -0.006 0.000 2.497 79 G HA2 0.275 4.235 3.960 -0.001 0.000 0.686 79 G HA3 0.275 4.235 3.960 -0.001 0.000 0.686 79 G C -0.957 173.925 174.900 -0.030 0.000 1.288 79 G CA -0.555 44.530 45.100 -0.025 0.000 0.899 79 G HN 0.366 nan 8.290 nan 0.000 0.608 80 A N -0.816 121.969 122.820 -0.058 0.000 2.320 80 A HA 0.929 5.249 4.320 -0.001 0.000 0.334 80 A C -0.023 177.480 177.584 -0.135 0.000 1.147 80 A CA -0.277 51.715 52.037 -0.075 0.000 0.820 80 A CB 1.881 20.831 19.000 -0.083 0.000 1.218 80 A HN 1.922 nan 8.150 nan 0.000 0.482 81 V N 1.748 121.553 119.914 -0.182 0.000 2.555 81 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 81 V C -0.798 175.107 176.094 -0.315 0.000 1.038 81 V CA -0.521 61.580 62.300 -0.332 0.000 0.887 81 V CB 1.426 32.902 31.823 -0.577 0.000 0.991 81 V HN 0.799 nan 8.190 nan 0.000 0.434 82 L N 5.737 126.769 121.223 -0.319 0.000 2.313 82 L HA 0.677 5.017 4.340 -0.001 0.000 0.283 82 L C -1.006 175.667 176.870 -0.327 0.000 1.013 82 L CA -0.111 54.568 54.840 -0.268 0.000 0.816 82 L CB 1.439 43.385 42.059 -0.188 0.000 1.236 82 L HN 0.544 nan 8.230 nan 0.000 0.419 83 L N 5.502 126.536 121.223 -0.316 0.000 2.277 83 L HA 0.591 4.931 4.340 -0.001 0.000 0.284 83 L C -0.753 176.054 176.870 -0.106 0.000 1.028 83 L CA -0.359 54.327 54.840 -0.257 0.000 0.835 83 L CB 0.788 42.663 42.059 -0.307 0.000 1.215 83 L HN 0.613 nan 8.230 nan 0.000 0.425 84 D N 2.251 122.643 120.400 -0.014 0.000 10.788 84 D HA -0.123 4.517 4.640 -0.001 0.000 0.346 84 D C 0.631 176.921 176.300 -0.018 0.000 3.133 84 D CA 1.289 55.315 54.000 0.043 0.000 2.671 84 D CB -0.011 40.889 40.800 0.166 0.000 1.209 84 D HN 0.751 nan 8.370 nan 0.000 0.941 85 G N -0.203 108.591 108.800 -0.011 0.000 3.342 85 G HA2 0.584 4.543 3.960 -0.001 0.000 0.252 85 G HA3 0.584 4.543 3.960 -0.001 0.000 0.252 85 G C 0.859 175.746 174.900 -0.021 0.000 1.011 85 G CA 1.160 46.245 45.100 -0.025 0.000 0.869 85 G HN 1.277 nan 8.290 nan 0.000 0.514 86 G N 0.714 109.493 108.800 -0.036 0.000 2.498 86 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.245 86 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.245 86 G C 0.344 175.184 174.900 -0.100 0.000 1.204 86 G CA 0.073 45.121 45.100 -0.086 0.000 0.933 86 G HN 0.247 nan 8.290 nan 0.000 0.574 90 Q N 0.452 120.275 119.800 0.038 0.000 2.482 90 Q HA 0.146 4.486 4.340 -0.001 0.000 0.209 90 Q C 1.200 177.221 176.000 0.036 0.000 0.961 90 Q CA 0.734 56.556 55.803 0.033 0.000 0.945 90 Q CB -0.157 28.594 28.738 0.022 0.000 1.012 90 Q HN 0.459 nan 8.270 nan 0.000 0.515 91 M N 0.260 119.885 119.600 0.041 0.000 2.561 91 M HA 0.151 4.631 4.480 -0.001 0.000 0.238 91 M C 1.935 178.282 176.300 0.078 0.000 1.131 91 M CA 0.550 55.893 55.300 0.072 0.000 1.046 91 M CB 0.051 32.695 32.600 0.074 0.000 1.532 91 M HN 0.311 nan 8.290 nan 0.000 0.497 92 A N 0.227 123.073 122.820 0.044 0.000 1.892 92 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 92 A C 2.294 179.887 177.584 0.016 0.000 1.188 92 A CA 2.372 54.422 52.037 0.022 0.000 0.631 92 A CB -0.768 18.242 19.000 0.017 0.000 0.822 92 A HN 0.425 nan 8.150 nan 0.000 0.447 93 S N -1.475 114.245 115.700 0.033 0.000 2.368 93 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 93 S C 1.895 176.511 174.600 0.027 0.000 1.029 93 S CA 1.454 59.667 58.200 0.022 0.000 0.988 93 S CB -0.515 62.702 63.200 0.029 0.000 0.838 93 S HN 0.877 nan 8.310 nan 0.000 0.462 94 H N 1.786 120.844 119.070 -0.020 0.000 2.352 94 H HA 0.034 4.590 4.556 0.000 0.000 0.299 94 H C 1.812 177.118 175.328 -0.037 0.000 1.097 94 H CA 1.561 57.595 56.048 -0.024 0.000 1.311 94 H CB -0.483 29.270 29.762 -0.015 0.000 1.377 94 H HN 0.266 nan 8.280 nan 0.000 0.504 95 L N -0.244 120.859 121.223 -0.200 0.000 2.042 95 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 95 L C 2.610 179.352 176.870 -0.214 0.000 1.076 95 L CA 1.298 55.994 54.840 -0.240 0.000 0.749 95 L CB -0.477 41.522 42.059 -0.101 0.000 0.893 95 L HN 0.327 nan 8.230 nan 0.000 0.432 96 L N -0.641 120.498 121.223 -0.140 0.000 2.083 96 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 96 L C 2.233 179.022 176.870 -0.135 0.000 1.083 96 L CA 0.951 55.721 54.840 -0.117 0.000 0.752 96 L CB -0.604 41.410 42.059 -0.074 0.000 0.899 96 L HN 0.273 nan 8.230 nan 0.000 0.433 97 D N -0.104 120.210 120.400 -0.145 0.000 2.117 97 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 97 D C 1.966 178.157 176.300 -0.182 0.000 0.987 97 D CA 1.047 54.967 54.000 -0.134 0.000 0.829 97 D CB -0.262 40.483 40.800 -0.092 0.000 0.961 97 D HN 0.209 nan 8.370 nan 0.000 0.460 98 N N -0.032 118.498 118.700 -0.283 0.000 2.188 98 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 98 N C 1.873 177.234 175.510 -0.247 0.000 1.018 98 N CA 0.520 53.402 53.050 -0.279 0.000 0.858 98 N CB -0.189 38.083 38.487 -0.358 0.000 0.989 98 N HN 0.239 nan 8.380 nan 0.000 0.426 99 M N 0.237 119.704 119.600 -0.222 0.000 2.117 99 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 99 M C 1.984 178.174 176.300 -0.184 0.000 1.065 99 M CA 1.328 56.508 55.300 -0.199 0.000 1.114 99 M CB -0.071 32.433 32.600 -0.159 0.000 1.361 99 M HN -0.105 nan 8.290 nan 0.000 0.408 100 K N 0.839 121.147 120.400 -0.154 0.000 2.057 100 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 100 K C 1.792 178.306 176.600 -0.142 0.000 1.049 100 K CA 1.775 57.986 56.287 -0.128 0.000 0.931 100 K CB -0.514 31.927 32.500 -0.099 0.000 0.714 100 K HN 0.280 nan 8.250 nan 0.000 0.440 101 A N 0.672 123.396 122.820 -0.161 0.000 2.024 101 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 101 A C 1.768 179.211 177.584 -0.235 0.000 1.164 101 A CA 1.379 53.314 52.037 -0.169 0.000 0.643 101 A CB -0.351 18.552 19.000 -0.161 0.000 0.806 101 A HN 0.209 nan 8.150 nan 0.000 0.451 102 R N -1.389 118.929 120.500 -0.303 0.000 2.310 102 R HA 0.139 4.478 4.340 -0.001 0.000 0.202 102 R C 1.150 177.289 176.300 -0.268 0.000 0.933 102 R CA 0.743 56.601 56.100 -0.404 0.000 1.054 102 R CB -0.273 29.699 30.300 -0.547 0.000 0.985 102 R HN 0.814 nan 8.270 nan 0.000 0.489 103 G N 0.847 109.534 108.800 -0.188 0.000 2.132 103 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.228 103 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.228 103 G C -0.099 174.732 174.900 -0.114 0.000 1.000 103 G CA 0.028 45.050 45.100 -0.131 0.000 0.693 103 G HN 0.138 nan 8.290 nan 0.000 0.515 104 V N 2.205 122.041 119.914 -0.130 0.000 2.334 104 V HA 0.634 4.753 4.120 -0.001 0.000 0.281 104 V C 0.992 177.028 176.094 -0.097 0.000 1.016 104 V CA 0.003 62.238 62.300 -0.109 0.000 0.832 104 V CB 1.165 32.913 31.823 -0.125 0.000 0.999 104 V HN 0.700 nan 8.190 nan 0.000 0.439 105 T N 3.175 117.683 114.554 -0.077 0.000 2.849 105 T HA 0.331 4.681 4.350 -0.001 0.000 0.284 105 T C -1.646 173.015 174.700 -0.065 0.000 1.004 105 T CA -1.708 60.352 62.100 -0.067 0.000 1.021 105 T CB 1.426 70.261 68.868 -0.053 0.000 1.013 105 T HN 0.359 nan 8.240 nan 0.000 0.527 106 P HA -0.089 nan 4.420 nan 0.000 0.216 106 P C 1.606 178.875 177.300 -0.051 0.000 1.153 106 P CA 1.039 64.106 63.100 -0.055 0.000 0.858 106 P CB 0.044 31.717 31.700 -0.045 0.000 0.789 107 R N -0.544 119.929 120.500 -0.045 0.000 2.189 107 R HA -0.110 4.230 4.340 -0.001 0.000 0.223 107 R C 1.338 177.611 176.300 -0.045 0.000 1.092 107 R CA 1.219 57.294 56.100 -0.040 0.000 0.989 107 R CB -0.382 29.898 30.300 -0.033 0.000 0.876 107 R HN 0.139 nan 8.270 nan 0.000 0.457 108 D N 0.134 120.503 120.400 -0.051 0.000 2.277 108 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 108 D C 0.119 176.381 176.300 -0.063 0.000 0.962 108 D CA 0.365 54.333 54.000 -0.053 0.000 0.865 108 D CB 0.045 40.812 40.800 -0.056 0.000 0.939 108 D HN 0.082 nan 8.370 nan 0.000 0.510 109 L N 1.570 122.749 121.223 -0.072 0.000 2.433 109 L HA 0.093 4.433 4.340 -0.001 0.000 0.275 109 L C 1.210 178.029 176.870 -0.086 0.000 1.128 109 L CA 0.323 55.110 54.840 -0.088 0.000 0.875 109 L CB 0.387 42.390 42.059 -0.093 0.000 1.171 109 L HN -0.233 nan 8.230 nan 0.000 0.463 110 R N 3.611 124.052 120.500 -0.099 0.000 2.195 110 R HA 0.321 4.661 4.340 -0.001 0.000 0.197 110 R C -0.791 175.438 176.300 -0.119 0.000 0.990 110 R CA -0.134 55.910 56.100 -0.093 0.000 1.048 110 R CB 0.419 30.669 30.300 -0.082 0.000 0.997 110 R HN 0.455 nan 8.270 nan 0.000 0.502 111 L N 0.710 121.832 121.223 -0.168 0.000 2.455 111 L HA 0.494 4.833 4.340 -0.001 0.000 0.264 111 L C -1.601 175.111 176.870 -0.263 0.000 0.968 111 L CA -0.581 54.127 54.840 -0.220 0.000 0.827 111 L CB 2.112 43.995 42.059 -0.294 0.000 1.317 111 L HN -0.097 nan 8.230 nan 0.000 0.407 112 I N 5.534 125.964 120.570 -0.232 0.000 2.406 112 I HA 0.479 4.648 4.170 -0.001 0.000 0.290 112 I C -0.788 175.163 176.117 -0.276 0.000 0.999 112 I CA -0.506 60.654 61.300 -0.232 0.000 1.124 112 I CB 1.626 39.545 38.000 -0.134 0.000 1.289 112 I HN 0.460 nan 8.210 nan 0.000 0.441 113 L N 6.655 127.650 121.223 -0.380 0.000 2.319 113 L HA 0.684 5.023 4.340 -0.001 0.000 0.267 113 L C -0.824 175.948 176.870 -0.164 0.000 1.011 113 L CA -0.857 53.725 54.840 -0.430 0.000 0.818 113 L CB 2.066 43.469 42.059 -1.094 0.000 1.316 113 L HN 0.402 nan 8.230 nan 0.000 0.432 114 L N -0.034 121.238 121.223 0.082 0.000 2.401 114 L HA 0.387 4.727 4.340 -0.001 0.000 0.266 114 L C 0.803 177.887 176.870 0.356 0.000 0.991 114 L CA -0.368 54.582 54.840 0.184 0.000 0.818 114 L CB 2.318 44.455 42.059 0.129 0.000 1.321 114 L HN 0.804 nan 8.230 nan 0.000 0.413 115 S N 0.069 115.915 115.700 0.242 0.000 2.335 115 S HA 0.001 4.470 4.470 -0.001 0.000 0.217 115 S C 0.449 175.143 174.600 0.157 0.000 1.032 115 S CA 0.672 58.956 58.200 0.140 0.000 0.985 115 S CB -0.261 62.866 63.200 -0.121 0.000 0.896 115 S HN 0.814 nan 8.310 nan 0.000 0.445 116 H N -1.428 117.646 119.070 0.007 0.000 3.037 116 H HA 0.668 5.223 4.556 -0.001 0.000 0.355 116 H C -1.052 174.331 175.328 0.092 0.000 1.263 116 H CA -0.533 55.526 56.048 0.018 0.000 1.129 116 H CB 1.251 31.002 29.762 -0.018 0.000 1.861 116 H HN 0.258 nan 8.280 nan 0.000 0.546 117 A N 2.149 125.061 122.820 0.154 0.000 3.105 117 A HA 0.166 4.485 4.320 -0.001 0.000 0.272 117 A C -0.183 177.607 177.584 0.343 0.000 1.466 117 A CA -0.349 51.806 52.037 0.196 0.000 1.101 117 A CB -1.422 17.724 19.000 0.243 0.000 1.065 117 A HN 0.697 nan 8.150 nan 0.000 0.643 118 H N -1.350 117.881 119.070 0.269 0.000 2.508 118 H HA 0.378 4.934 4.556 -0.000 0.000 0.358 118 H C 1.605 176.899 175.328 -0.055 0.000 1.212 118 H CA -0.274 55.964 56.048 0.315 0.000 1.356 118 H CB 1.404 31.519 29.762 0.589 0.000 1.525 118 H HN 0.380 nan 8.280 nan 0.000 0.578 119 A N 1.297 124.179 122.820 0.103 0.000 2.019 119 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 119 A C 1.631 179.185 177.584 -0.050 0.000 1.164 119 A CA 1.777 53.716 52.037 -0.162 0.000 0.644 119 A CB -0.326 18.831 19.000 0.262 0.000 0.805 119 A HN 0.877 nan 8.150 nan 0.000 0.449 120 D N -2.050 118.394 120.400 0.073 0.000 2.340 120 D HA -0.066 4.573 4.640 -0.001 0.000 0.220 120 D C 0.945 176.802 176.300 -0.738 0.000 1.039 120 D CA 0.697 54.595 54.000 -0.170 0.000 0.866 120 D CB -0.430 40.414 40.800 0.073 0.000 0.913 120 D HN 0.666 nan 8.370 nan 0.000 0.523 121 H N -0.411 118.600 119.070 -0.099 0.000 3.067 121 H HA 0.398 4.953 4.556 -0.001 0.000 0.241 121 H C 1.120 176.354 175.328 -0.157 0.000 0.961 121 H CA 0.577 56.526 56.048 -0.165 0.000 1.123 121 H CB 0.591 30.181 29.762 -0.285 0.000 1.448 121 H HN 0.243 nan 8.280 nan 0.000 0.457 122 A N 1.165 123.890 122.820 -0.158 0.000 2.430 122 A HA 0.341 4.661 4.320 -0.001 0.000 0.243 122 A C 2.274 179.671 177.584 -0.313 0.000 1.254 122 A CA 0.629 52.556 52.037 -0.184 0.000 0.914 122 A CB -0.379 18.543 19.000 -0.131 0.000 0.998 122 A HN 0.324 nan 8.150 nan 0.000 0.515 123 G N 1.983 110.567 108.800 -0.360 0.000 2.513 123 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 123 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 123 G C -0.179 174.707 174.900 -0.024 0.000 1.160 123 G CA 1.599 46.545 45.100 -0.257 0.000 0.767 123 G HN 0.535 nan 8.290 nan 0.000 0.571 124 P HA 0.224 nan 4.420 nan 0.000 0.262 124 P C 1.549 178.869 177.300 0.033 0.000 1.304 124 P CA -0.103 63.013 63.100 0.026 0.000 0.859 124 P CB 0.618 32.324 31.700 0.010 0.000 1.310 125 V N 1.142 121.082 119.914 0.043 0.000 2.295 125 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 125 V C 2.778 178.903 176.094 0.051 0.000 1.049 125 V CA 2.402 64.727 62.300 0.041 0.000 1.024 125 V CB -1.497 30.361 31.823 0.059 0.000 0.648 125 V HN 0.142 nan 8.190 nan 0.000 0.447 126 A N -0.304 122.568 122.820 0.087 0.000 1.883 126 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 126 A C 2.301 179.909 177.584 0.040 0.000 1.186 126 A CA 2.269 54.345 52.037 0.065 0.000 0.624 126 A CB -0.571 18.477 19.000 0.080 0.000 0.822 126 A HN 0.656 nan 8.150 nan 0.000 0.444 127 E N -0.235 119.991 120.200 0.042 0.000 2.072 127 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 127 E C 1.948 178.553 176.600 0.009 0.000 0.985 127 E CA 1.034 57.449 56.400 0.026 0.000 0.801 127 E CB -0.230 29.487 29.700 0.030 0.000 0.750 127 E HN 0.620 nan 8.360 nan 0.000 0.452 128 L N 0.708 121.933 121.223 0.003 0.000 2.079 128 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 128 L C 2.630 179.489 176.870 -0.019 0.000 1.081 128 L CA 1.380 56.210 54.840 -0.016 0.000 0.752 128 L CB -0.341 41.702 42.059 -0.027 0.000 0.896 128 L HN 0.080 nan 8.230 nan 0.000 0.433 129 K N -0.215 120.179 120.400 -0.010 0.000 2.057 129 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 129 K C 2.252 178.845 176.600 -0.010 0.000 1.049 129 K CA 1.195 57.475 56.287 -0.012 0.000 0.931 129 K CB -0.140 32.358 32.500 -0.002 0.000 0.714 129 K HN 0.296 nan 8.250 nan 0.000 0.440 130 R N 0.457 120.955 120.500 -0.003 0.000 2.115 130 R HA -0.053 4.286 4.340 -0.001 0.000 0.230 130 R C 2.040 178.334 176.300 -0.009 0.000 1.111 130 R CA 1.098 57.196 56.100 -0.004 0.000 0.976 130 R CB -0.031 30.271 30.300 0.003 0.000 0.870 130 R HN 0.149 nan 8.270 nan 0.000 0.445 131 R N -0.029 120.464 120.500 -0.013 0.000 2.312 131 R HA 0.047 4.387 4.340 -0.001 0.000 0.205 131 R C 0.566 176.850 176.300 -0.026 0.000 0.904 131 R CA 0.593 56.683 56.100 -0.018 0.000 1.052 131 R CB 0.775 31.065 30.300 -0.017 0.000 1.014 131 R HN 0.194 nan 8.270 nan 0.000 0.503 132 T N -5.162 109.374 114.554 -0.030 0.000 2.864 132 T HA 0.363 4.712 4.350 -0.001 0.000 0.289 132 T C 1.066 175.744 174.700 -0.036 0.000 1.082 132 T CA -0.599 61.478 62.100 -0.038 0.000 1.009 132 T CB 1.875 70.713 68.868 -0.050 0.000 1.234 132 T HN -0.007 nan 8.240 nan 0.000 0.526 133 G N -0.199 108.577 108.800 -0.041 0.000 2.776 133 G HA2 0.393 4.352 3.960 -0.001 0.000 0.209 133 G HA3 0.393 4.352 3.960 -0.001 0.000 0.209 133 G C 0.624 175.496 174.900 -0.045 0.000 1.145 133 G CA 0.158 45.234 45.100 -0.040 0.000 0.791 133 G HN 1.173 nan 8.290 nan 0.000 0.530 134 A N 0.169 122.957 122.820 -0.052 0.000 2.354 134 A HA 0.644 4.963 4.320 -0.001 0.000 0.269 134 A C 0.277 177.827 177.584 -0.056 0.000 1.109 134 A CA -0.252 51.745 52.037 -0.066 0.000 0.800 134 A CB 0.705 19.657 19.000 -0.080 0.000 1.045 134 A HN 0.285 nan 8.150 nan 0.000 0.489 135 K N 0.849 121.210 120.400 -0.065 0.000 2.208 135 K HA 0.610 4.930 4.320 -0.001 0.000 0.247 135 K C -1.253 175.306 176.600 -0.068 0.000 0.953 135 K CA -0.730 55.525 56.287 -0.053 0.000 0.837 135 K CB 2.233 34.706 32.500 -0.045 0.000 1.131 135 K HN 0.401 nan 8.250 nan 0.000 0.431 136 V N 1.662 121.549 119.914 -0.045 0.000 2.435 136 V HA 0.499 4.618 4.120 -0.001 0.000 0.290 136 V C -0.532 175.548 176.094 -0.024 0.000 1.030 136 V CA -0.698 61.576 62.300 -0.043 0.000 0.881 136 V CB 1.364 33.181 31.823 -0.010 0.000 0.983 136 V HN 0.891 nan 8.190 nan 0.000 0.445 137 A N 4.160 126.959 122.820 -0.035 0.000 2.331 137 A HA 0.992 5.312 4.320 -0.001 0.000 0.320 137 A C -0.205 177.447 177.584 0.114 0.000 1.138 137 A CA -0.071 51.985 52.037 0.031 0.000 0.790 137 A CB 1.414 20.422 19.000 0.013 0.000 1.206 137 A HN 1.487 nan 8.150 nan 0.000 0.470 138 A N 2.493 125.404 122.820 0.152 0.000 2.610 138 A HA 0.697 5.016 4.320 -0.001 0.000 0.291 138 A C -0.504 177.162 177.584 0.136 0.000 1.086 138 A CA -0.681 51.462 52.037 0.178 0.000 0.677 138 A CB 0.789 19.858 19.000 0.114 0.000 1.278 138 A HN 1.325 nan 8.150 nan 0.000 0.414 139 N N 0.608 119.348 118.700 0.065 0.000 2.354 139 N HA 0.450 5.190 4.740 -0.001 0.000 0.246 139 N C 1.090 176.585 175.510 -0.026 0.000 1.285 139 N CA 0.216 53.260 53.050 -0.010 0.000 0.925 139 N CB 0.555 38.808 38.487 -0.390 0.000 1.174 139 N HN 0.925 nan 8.380 nan 0.000 0.478 140 A N -0.031 122.784 122.820 -0.009 0.000 1.902 140 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 140 A C 1.887 179.448 177.584 -0.039 0.000 1.181 140 A CA 1.223 53.257 52.037 -0.005 0.000 0.623 140 A CB -0.701 18.307 19.000 0.014 0.000 0.818 140 A HN 0.756 nan 8.150 nan 0.000 0.443 141 E N 0.189 120.335 120.200 -0.089 0.000 2.051 141 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 141 E C 2.383 178.946 176.600 -0.060 0.000 0.991 141 E CA 1.473 57.815 56.400 -0.096 0.000 0.799 141 E CB -0.468 29.143 29.700 -0.150 0.000 0.748 141 E HN 0.565 nan 8.360 nan 0.000 0.449 142 S N 0.859 116.521 115.700 -0.064 0.000 2.368 142 S HA -0.114 4.356 4.470 -0.001 0.000 0.225 142 S C 2.082 176.704 174.600 0.037 0.000 1.030 142 S CA 0.995 59.197 58.200 0.002 0.000 0.999 142 S CB -0.154 63.055 63.200 0.014 0.000 0.844 142 S HN 0.395 nan 8.310 nan 0.000 0.459 143 A N 1.601 124.435 122.820 0.023 0.000 1.902 143 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 143 A C 2.468 180.068 177.584 0.026 0.000 1.181 143 A CA 1.861 53.918 52.037 0.033 0.000 0.623 143 A CB -1.140 17.877 19.000 0.028 0.000 0.818 143 A HN 0.546 nan 8.150 nan 0.000 0.443 144 V N -2.119 117.800 119.914 0.008 0.000 2.358 144 V HA -0.175 3.945 4.120 -0.001 0.000 0.246 144 V C 2.283 178.381 176.094 0.007 0.000 1.047 144 V CA 2.049 64.349 62.300 -0.001 0.000 1.035 144 V CB -0.981 30.831 31.823 -0.017 0.000 0.658 144 V HN 0.336 nan 8.190 nan 0.000 0.452 145 L N -0.253 120.985 121.223 0.025 0.000 2.056 145 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 145 L C 2.304 179.222 176.870 0.079 0.000 1.078 145 L CA 2.135 57.009 54.840 0.057 0.000 0.749 145 L CB -0.803 41.312 42.059 0.094 0.000 0.901 145 L HN 0.395 nan 8.230 nan 0.000 0.433 146 L N -0.016 121.276 121.223 0.116 0.000 2.042 146 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 146 L C 2.440 179.328 176.870 0.030 0.000 1.076 146 L CA 2.131 57.059 54.840 0.146 0.000 0.749 146 L CB -0.956 41.194 42.059 0.152 0.000 0.893 146 L HN 0.295 nan 8.230 nan 0.000 0.432 147 A N -0.112 122.716 122.820 0.014 0.000 2.067 147 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 147 A C 2.094 179.650 177.584 -0.046 0.000 1.158 147 A CA 1.281 53.312 52.037 -0.011 0.000 0.661 147 A CB -0.615 18.384 19.000 -0.002 0.000 0.801 147 A HN 0.661 nan 8.150 nan 0.000 0.452 148 R N -1.226 119.237 120.500 -0.062 0.000 2.466 148 R HA 0.368 4.708 4.340 -0.001 0.000 0.279 148 R C 0.895 177.086 176.300 -0.182 0.000 0.976 148 R CA 0.468 56.514 56.100 -0.089 0.000 1.081 148 R CB -0.736 29.532 30.300 -0.054 0.000 1.215 148 R HN 0.541 nan 8.270 nan 0.000 0.546 149 G N 0.783 109.389 108.800 -0.323 0.000 2.283 149 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.280 149 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.280 149 G C 0.897 175.284 174.900 -0.855 0.000 1.029 149 G CA 0.418 45.051 45.100 -0.778 0.000 0.840 149 G HN 1.004 nan 8.290 nan 0.000 0.505 150 G N -1.707 106.869 108.800 -0.374 0.000 2.168 150 G HA2 0.013 3.973 3.960 -0.001 0.000 0.263 150 G HA3 0.013 3.973 3.960 -0.001 0.000 0.263 150 G C 0.975 175.903 174.900 0.047 0.000 0.977 150 G CA 1.474 46.601 45.100 0.045 0.000 0.659 150 G HN 2.442 nan 8.290 nan 0.000 0.533 151 S N -0.460 115.215 115.700 -0.042 0.000 2.600 151 S HA 0.421 4.890 4.470 -0.001 0.000 0.265 151 S C 0.577 175.180 174.600 0.006 0.000 1.325 151 S CA 0.899 59.092 58.200 -0.011 0.000 1.002 151 S CB 1.362 64.539 63.200 -0.038 0.000 0.921 151 S HN 1.501 nan 8.310 nan 0.000 0.554 152 D N -0.120 120.284 120.400 0.007 0.000 2.689 152 D HA -0.211 4.428 4.640 -0.001 0.000 0.237 152 D C -0.554 175.739 176.300 -0.012 0.000 1.148 152 D CA 1.185 55.179 54.000 -0.009 0.000 0.656 152 D CB -1.793 38.993 40.800 -0.024 0.000 1.050 152 D HN 0.827 nan 8.370 nan 0.000 0.426 153 D N -0.734 119.682 120.400 0.026 0.000 2.414 153 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 153 D C 1.898 178.131 176.300 -0.113 0.000 1.129 153 D CA -0.289 53.728 54.000 0.027 0.000 0.885 153 D CB 0.542 41.431 40.800 0.149 0.000 1.198 153 D HN 0.235 nan 8.370 nan 0.000 0.437 154 L N 2.553 123.632 121.223 -0.240 0.000 2.187 154 L HA -0.168 4.172 4.340 -0.001 0.000 0.213 154 L C 1.476 177.932 176.870 -0.691 0.000 1.100 154 L CA 0.950 55.505 54.840 -0.476 0.000 0.765 154 L CB -0.471 41.217 42.059 -0.618 0.000 0.904 154 L HN 0.637 nan 8.230 nan 0.000 0.437 155 H N -2.698 116.117 119.070 -0.424 0.000 2.800 155 H HA 0.141 4.697 4.556 -0.000 0.000 0.257 155 H C 1.243 176.377 175.328 -0.323 0.000 0.967 155 H CA 0.398 56.113 56.048 -0.555 0.000 1.192 155 H CB 0.568 29.628 29.762 -1.171 0.000 1.441 155 H HN 0.209 nan 8.280 nan 0.000 0.461 156 F N 1.094 121.080 119.950 0.059 0.000 2.678 156 F HA 0.384 4.911 4.527 0.000 0.000 0.305 156 F C 1.569 177.370 175.800 0.001 0.000 1.090 156 F CA 0.211 58.231 58.000 0.032 0.000 1.272 156 F CB 0.140 39.137 39.000 -0.005 0.000 1.060 156 F HN 0.151 nan 8.300 nan 0.000 0.576 161 G N 1.077 109.899 108.800 0.036 0.000 2.443 161 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.219 161 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.219 161 G C 1.054 175.894 174.900 -0.100 0.000 1.131 161 G CA 0.493 45.582 45.100 -0.018 0.000 0.775 161 G HN 0.425 nan 8.290 nan 0.000 0.547 162 I N 0.123 120.623 120.570 -0.116 0.000 2.905 162 I HA 0.386 4.555 4.170 -0.001 0.000 0.297 162 I C -0.015 176.135 176.117 0.055 0.000 1.358 162 I CA -0.883 60.289 61.300 -0.214 0.000 0.975 162 I CB 0.690 38.328 38.000 -0.603 0.000 1.857 162 I HN -0.090 nan 8.210 nan 0.000 0.612 163 T N 0.177 114.782 114.554 0.084 0.000 2.899 163 T HA 0.690 5.039 4.350 -0.001 0.000 0.284 163 T C -0.397 174.432 174.700 0.214 0.000 1.004 163 T CA -0.220 61.933 62.100 0.087 0.000 1.043 163 T CB 1.536 70.409 68.868 0.008 0.000 1.013 163 T HN 0.585 nan 8.240 nan 0.000 0.518 164 Y N -2.267 118.079 120.300 0.077 0.000 2.705 164 Y HA 0.700 5.250 4.550 -0.001 0.000 0.332 164 Y C -3.352 172.587 175.900 0.065 0.000 1.221 164 Y CA -3.219 54.931 58.100 0.083 0.000 1.059 164 Y CB -0.175 38.349 38.460 0.107 0.000 1.298 164 Y HN 0.424 nan 8.280 nan 0.000 0.459 165 P HA 0.156 nan 4.420 nan 0.000 0.267 165 P C -2.435 174.874 177.300 0.015 0.000 1.209 165 P CA -0.420 62.726 63.100 0.076 0.000 0.763 165 P CB 0.372 32.147 31.700 0.124 0.000 0.816 169 N N 0.374 119.091 118.700 0.029 0.000 2.430 169 N HA 0.593 5.332 4.740 -0.001 0.000 0.292 169 N C -0.003 175.522 175.510 0.025 0.000 1.051 169 N CA -0.099 52.965 53.050 0.023 0.000 0.917 169 N CB 1.875 40.370 38.487 0.014 0.000 1.164 169 N HN 1.009 nan 8.380 nan 0.000 0.484 170 A N 0.974 123.810 122.820 0.028 0.000 2.388 170 A HA 0.132 4.451 4.320 -0.001 0.000 0.257 170 A C 0.339 177.934 177.584 0.019 0.000 1.095 170 A CA -0.306 51.747 52.037 0.027 0.000 0.791 170 A CB 0.312 19.334 19.000 0.038 0.000 1.029 170 A HN 0.776 nan 8.150 nan 0.000 0.489 171 D N 0.212 120.619 120.400 0.013 0.000 2.327 171 D HA 0.055 4.694 4.640 -0.001 0.000 0.205 171 D C 0.632 176.941 176.300 0.015 0.000 0.989 171 D CA 0.803 54.808 54.000 0.008 0.000 0.873 171 D CB 0.438 41.235 40.800 -0.004 0.000 0.955 171 D HN 0.593 nan 8.370 nan 0.000 0.515 172 R N 0.801 121.316 120.500 0.025 0.000 2.564 172 R HA 0.304 4.643 4.340 -0.001 0.000 0.284 172 R C -1.633 174.705 176.300 0.063 0.000 1.031 172 R CA -0.548 55.575 56.100 0.039 0.000 0.904 172 R CB 1.713 32.034 30.300 0.036 0.000 1.199 172 R HN -0.234 nan 8.270 nan 0.000 0.443 173 I N 5.945 126.556 120.570 0.068 0.000 2.336 173 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 173 I C 0.397 176.585 176.117 0.118 0.000 0.991 173 I CA -0.605 60.749 61.300 0.089 0.000 1.227 173 I CB 1.338 39.379 38.000 0.069 0.000 1.366 173 I HN 0.448 nan 8.210 nan 0.000 0.466 174 V N 5.161 125.178 119.914 0.173 0.000 2.732 174 V HA 0.647 4.767 4.120 -0.001 0.000 0.310 174 V C 0.047 176.295 176.094 0.258 0.000 1.053 174 V CA -0.843 61.579 62.300 0.203 0.000 0.957 174 V CB 2.225 34.215 31.823 0.279 0.000 1.018 174 V HN 0.551 nan 8.190 nan 0.000 0.452 175 M N 1.882 121.556 119.600 0.123 0.000 2.573 175 M HA 0.470 4.950 4.480 -0.001 0.000 0.309 175 M C -0.318 175.722 176.300 -0.434 0.000 1.202 175 M CA -0.497 54.791 55.300 -0.020 0.000 0.975 175 M CB 1.191 33.752 32.600 -0.065 0.000 1.600 175 M HN 0.959 nan 8.290 nan 0.000 0.479 176 D N 0.410 120.156 120.400 -1.089 0.000 2.458 176 D HA 0.306 4.946 4.640 -0.001 0.000 0.243 176 D C 1.159 177.094 176.300 -0.609 0.000 1.146 176 D CA 1.839 54.993 54.000 -1.410 0.000 0.877 176 D CB 0.552 40.578 40.800 -1.291 0.000 1.176 176 D HN 0.809 nan 8.370 nan 0.000 0.461 177 G N 3.129 111.623 108.800 -0.511 0.000 2.184 177 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 177 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 177 G C 0.446 175.216 174.900 -0.217 0.000 0.975 177 G CA 0.545 45.433 45.100 -0.353 0.000 0.642 177 G HN 0.656 nan 8.290 nan 0.000 0.536 178 E N 0.315 120.413 120.200 -0.170 0.000 2.383 178 E HA 0.458 4.808 4.350 -0.001 0.000 0.264 178 E C 0.837 177.463 176.600 0.044 0.000 1.050 178 E CA -0.032 56.344 56.400 -0.041 0.000 0.896 178 E CB 0.974 30.678 29.700 0.007 0.000 0.982 178 E HN 0.871 nan 8.360 nan 0.000 0.424 179 V N 2.170 122.135 119.914 0.085 0.000 2.630 179 V HA 0.647 4.767 4.120 -0.001 0.000 0.305 179 V C -0.298 175.908 176.094 0.186 0.000 1.046 179 V CA -0.709 61.688 62.300 0.162 0.000 0.934 179 V CB 1.305 33.196 31.823 0.113 0.000 1.003 179 V HN 0.579 nan 8.190 nan 0.000 0.451 180 I N 2.666 123.390 120.570 0.258 0.000 2.498 180 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 180 I C -0.303 175.951 176.117 0.229 0.000 1.032 180 I CA -0.334 61.082 61.300 0.192 0.000 1.073 180 I CB 2.529 40.608 38.000 0.132 0.000 1.251 180 I HN 0.704 nan 8.210 nan 0.000 0.426 181 T N 5.235 119.876 114.554 0.145 0.000 2.792 181 T HA 0.570 4.920 4.350 -0.001 0.000 0.280 181 T C -0.486 174.275 174.700 0.101 0.000 0.990 181 T CA -0.514 61.663 62.100 0.129 0.000 0.960 181 T CB 1.806 70.716 68.868 0.070 0.000 0.939 181 T HN 0.201 nan 8.240 nan 0.000 0.439 182 V N 2.205 122.199 119.914 0.133 0.000 2.483 182 V HA 0.659 4.778 4.120 -0.001 0.000 0.297 182 V C 0.974 177.099 176.094 0.052 0.000 1.027 182 V CA -0.559 61.786 62.300 0.075 0.000 0.855 182 V CB 1.310 33.167 31.823 0.056 0.000 0.995 182 V HN 1.181 nan 8.190 nan 0.000 0.424 183 G N 3.433 112.247 108.800 0.022 0.000 2.283 183 G HA2 0.036 3.996 3.960 -0.001 0.000 0.280 183 G HA3 0.036 3.996 3.960 -0.001 0.000 0.280 183 G C 1.260 176.155 174.900 -0.008 0.000 1.029 183 G CA 1.032 46.137 45.100 0.009 0.000 0.840 183 G HN 2.355 nan 8.290 nan 0.000 0.505 184 G N -1.428 107.368 108.800 -0.006 0.000 2.267 184 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 184 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 184 G C 0.535 175.403 174.900 -0.053 0.000 0.998 184 G CA 0.420 45.507 45.100 -0.022 0.000 0.620 184 G HN 1.333 nan 8.290 nan 0.000 0.529 185 I N 1.739 122.261 120.570 -0.080 0.000 2.416 185 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 185 I C 0.444 176.435 176.117 -0.209 0.000 1.051 185 I CA -0.574 60.612 61.300 -0.191 0.000 1.375 185 I CB 1.436 39.269 38.000 -0.280 0.000 1.407 185 I HN -0.115 nan 8.210 nan 0.000 0.516 186 V N 7.621 127.402 119.914 -0.221 0.000 2.370 186 V HA 0.329 4.449 4.120 -0.001 0.000 0.279 186 V C -0.323 175.676 176.094 -0.158 0.000 1.029 186 V CA -0.403 61.847 62.300 -0.084 0.000 0.870 186 V CB 1.014 32.841 31.823 0.006 0.000 0.984 186 V HN 0.353 nan 8.190 nan 0.000 0.451 187 F N 2.172 122.217 119.950 0.158 0.000 2.436 187 F HA 0.572 5.098 4.527 -0.001 0.000 0.340 187 F C 0.715 176.767 175.800 0.419 0.000 1.113 187 F CA -0.375 57.803 58.000 0.296 0.000 1.022 187 F CB 1.959 41.008 39.000 0.082 0.000 1.128 187 F HN 0.327 nan 8.300 nan 0.000 0.466 188 T N 2.722 117.649 114.554 0.622 0.000 2.797 188 T HA 0.666 5.016 4.350 -0.001 0.000 0.279 188 T C -0.315 174.465 174.700 0.132 0.000 0.991 188 T CA -0.643 61.640 62.100 0.305 0.000 0.979 188 T CB 1.419 70.358 68.868 0.118 0.000 0.943 188 T HN 0.681 nan 8.240 nan 0.000 0.444 189 A N 3.336 125.985 122.820 -0.285 0.000 2.328 189 A HA 0.541 4.861 4.320 -0.001 0.000 0.284 189 A C -0.286 176.954 177.584 -0.573 0.000 1.160 189 A CA -0.554 51.031 52.037 -0.754 0.000 0.818 189 A CB 0.209 18.798 19.000 -0.685 0.000 1.087 189 A HN 0.960 nan 8.150 nan 0.000 0.504 190 H N 3.208 122.134 119.070 -0.239 0.000 2.860 190 H HA 0.294 4.850 4.556 -0.001 0.000 0.312 190 H C -0.816 174.539 175.328 0.045 0.000 0.995 190 H CA -0.567 55.423 56.048 -0.096 0.000 1.311 190 H CB 0.587 30.315 29.762 -0.056 0.000 1.478 190 H HN 0.534 nan 8.280 nan 0.000 0.508 194 A N 0.603 123.356 122.820 -0.112 0.000 2.561 194 A HA 0.665 4.984 4.320 -0.001 0.000 0.234 194 A C 1.143 178.562 177.584 -0.274 0.000 1.055 194 A CA 1.478 53.446 52.037 -0.115 0.000 0.756 194 A CB -0.159 18.840 19.000 -0.002 0.000 0.986 194 A HN 1.506 nan 8.150 nan 0.000 0.505 195 G N 0.345 108.989 108.800 -0.259 0.000 4.142 195 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.131 195 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.131 195 G C 0.970 175.736 174.900 -0.224 0.000 2.153 195 G CA 0.866 45.549 45.100 -0.695 0.000 0.993 195 G HN 1.000 nan 8.290 nan 0.000 0.294 196 H N 1.894 120.764 119.070 -0.334 0.000 2.319 196 H HA 0.092 4.647 4.556 -0.001 0.000 0.297 196 H C 1.509 176.925 175.328 0.147 0.000 1.097 196 H CA 3.001 59.098 56.048 0.081 0.000 1.285 196 H CB -0.013 29.667 29.762 -0.136 0.000 1.368 196 H HN 0.672 nan 8.280 nan 0.000 0.495 197 T N -4.784 109.768 114.554 -0.004 0.000 2.906 197 T HA 0.288 4.638 4.350 -0.001 0.000 0.295 197 T C -2.088 172.618 174.700 0.010 0.000 1.075 197 T CA -1.846 60.248 62.100 -0.010 0.000 1.005 197 T CB 2.119 70.928 68.868 -0.099 0.000 1.136 197 T HN -0.180 nan 8.240 nan 0.000 0.498 198 P HA 0.034 nan 4.420 nan 0.000 0.216 198 P C 1.362 178.577 177.300 -0.143 0.000 1.150 198 P CA 1.307 64.331 63.100 -0.126 0.000 0.843 198 P CB -0.203 31.346 31.700 -0.252 0.000 0.787 199 G N -1.751 106.960 108.800 -0.148 0.000 3.284 199 G HA2 0.043 4.003 3.960 -0.001 0.000 0.236 199 G HA3 0.043 4.003 3.960 -0.001 0.000 0.236 199 G C 0.181 174.956 174.900 -0.209 0.000 1.158 199 G CA -0.023 44.939 45.100 -0.231 0.000 0.774 199 G HN 0.122 nan 8.290 nan 0.000 0.545 200 S N 0.808 116.429 115.700 -0.132 0.000 2.558 200 S HA 0.328 4.797 4.470 -0.001 0.000 0.293 200 S C 0.220 174.739 174.600 -0.134 0.000 1.292 200 S CA 0.522 58.669 58.200 -0.090 0.000 1.063 200 S CB 0.687 63.825 63.200 -0.105 0.000 0.831 200 S HN 0.258 nan 8.310 nan 0.000 0.499 201 T N 2.555 117.056 114.554 -0.088 0.000 2.916 201 T HA 0.617 4.967 4.350 -0.001 0.000 0.298 201 T C -0.450 174.190 174.700 -0.101 0.000 1.031 201 T CA -0.534 61.486 62.100 -0.133 0.000 0.993 201 T CB 1.671 70.404 68.868 -0.224 0.000 1.045 201 T HN 0.669 nan 8.240 nan 0.000 0.454 202 A N 2.285 125.057 122.820 -0.081 0.000 2.301 202 A HA 0.746 5.066 4.320 -0.001 0.000 0.312 202 A C -1.367 176.231 177.584 0.024 0.000 1.182 202 A CA -0.678 51.367 52.037 0.013 0.000 0.826 202 A CB 0.542 19.559 19.000 0.030 0.000 1.134 202 A HN 0.856 nan 8.150 nan 0.000 0.501 203 W N 0.986 122.522 121.300 0.394 0.000 2.587 203 W HA 0.541 5.200 4.660 -0.001 0.000 0.324 203 W C 0.209 177.112 176.519 0.639 0.000 1.040 203 W CA -0.113 57.563 57.345 0.551 0.000 1.222 203 W CB 2.394 32.198 29.460 0.573 0.000 1.381 203 W HN 0.810 nan 8.180 nan 0.000 0.483 204 T N 0.160 115.231 114.554 0.863 0.000 2.887 204 T HA 0.826 5.175 4.350 -0.001 0.000 0.288 204 T C -1.100 174.012 174.700 0.687 0.000 1.021 204 T CA -0.710 61.740 62.100 0.584 0.000 1.000 204 T CB 1.365 70.433 68.868 0.334 0.000 1.034 204 T HN 0.596 nan 8.240 nan 0.000 0.467 205 W N -0.279 121.087 121.300 0.109 0.000 3.066 205 W HA 0.664 5.323 4.660 -0.001 0.000 0.330 205 W C -1.743 174.733 176.519 -0.071 0.000 1.253 205 W CA -1.156 56.130 57.345 -0.097 0.000 1.187 205 W CB 0.688 29.882 29.460 -0.443 0.000 1.434 205 W HN 0.622 nan 8.180 nan 0.000 0.572 206 T N 2.494 117.066 114.554 0.030 0.000 2.772 206 T HA 0.231 4.580 4.350 -0.001 0.000 0.288 206 T C -0.995 173.711 174.700 0.009 0.000 0.994 206 T CA -0.177 61.895 62.100 -0.046 0.000 0.951 206 T CB 1.114 69.969 68.868 -0.020 0.000 0.933 206 T HN 0.450 nan 8.240 nan 0.000 0.447 207 D N 1.493 121.888 120.400 -0.007 0.000 2.595 207 D HA 0.630 5.269 4.640 -0.001 0.000 0.268 207 D C 0.077 176.407 176.300 0.051 0.000 1.181 207 D CA -0.217 53.827 54.000 0.074 0.000 1.085 207 D CB 1.720 42.605 40.800 0.141 0.000 1.186 207 D HN 0.571 nan 8.370 nan 0.000 0.621 208 T N -1.957 112.659 114.554 0.102 0.000 2.906 208 T HA 0.792 5.142 4.350 -0.001 0.000 0.295 208 T C -0.487 174.242 174.700 0.048 0.000 1.075 208 T CA -0.941 61.199 62.100 0.066 0.000 1.005 208 T CB 2.413 71.330 68.868 0.082 0.000 1.136 208 T HN 0.474 nan 8.240 nan 0.000 0.498 209 R N 0.614 121.125 120.500 0.019 0.000 2.634 209 R HA 0.359 4.698 4.340 -0.001 0.000 0.263 209 R C -0.806 175.492 176.300 -0.003 0.000 1.060 209 R CA -0.563 55.537 56.100 -0.001 0.000 0.898 209 R CB 0.904 31.195 30.300 -0.014 0.000 1.253 209 R HN 0.787 nan 8.270 nan 0.000 0.461 210 N N 2.043 120.738 118.700 -0.008 0.000 2.696 210 N HA -0.254 4.486 4.740 -0.001 0.000 0.254 210 N C 0.602 176.112 175.510 0.000 0.000 0.988 210 N CA 1.900 54.947 53.050 -0.006 0.000 0.775 210 N CB -0.929 37.552 38.487 -0.009 0.000 0.933 210 N HN 1.040 nan 8.380 nan 0.000 0.539 211 G N -1.772 107.032 108.800 0.007 0.000 2.179 211 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 211 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 211 G C 0.053 174.960 174.900 0.011 0.000 0.977 211 G CA 0.925 46.032 45.100 0.011 0.000 0.641 211 G HN 0.555 nan 8.290 nan 0.000 0.533 212 K N 0.989 121.394 120.400 0.008 0.000 2.267 212 K HA 0.578 4.898 4.320 -0.001 0.000 0.246 212 K C -2.568 174.035 176.600 0.005 0.000 0.954 212 K CA -2.225 54.065 56.287 0.005 0.000 0.824 212 K CB 2.381 34.880 32.500 -0.002 0.000 1.167 212 K HN -0.035 nan 8.250 nan 0.000 0.431 213 P HA 0.029 nan 4.420 nan 0.000 0.268 213 P C -0.852 176.438 177.300 -0.016 0.000 1.205 213 P CA -0.235 62.862 63.100 -0.004 0.000 0.771 213 P CB 0.588 32.284 31.700 -0.006 0.000 0.858 214 V N 4.674 124.570 119.914 -0.030 0.000 2.447 214 V HA 0.292 4.412 4.120 -0.001 0.000 0.292 214 V C 0.499 176.530 176.094 -0.104 0.000 1.021 214 V CA -0.632 61.635 62.300 -0.054 0.000 0.850 214 V CB 1.316 33.110 31.823 -0.049 0.000 1.005 214 V HN 0.411 nan 8.190 nan 0.000 0.426 215 R N 4.856 125.295 120.500 -0.101 0.000 2.248 215 R HA 0.521 4.861 4.340 -0.001 0.000 0.337 215 R C -0.586 175.587 176.300 -0.211 0.000 1.085 215 R CA -0.087 55.931 56.100 -0.136 0.000 0.934 215 R CB 0.614 30.870 30.300 -0.074 0.000 1.034 215 R HN 0.601 nan 8.270 nan 0.000 0.465 216 I N 2.144 122.464 120.570 -0.417 0.000 2.365 216 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 216 I C 0.227 176.048 176.117 -0.493 0.000 1.004 216 I CA -0.358 60.601 61.300 -0.569 0.000 1.311 216 I CB 1.683 39.036 38.000 -1.080 0.000 1.401 216 I HN 0.565 nan 8.210 nan 0.000 0.491 217 A N 6.405 129.077 122.820 -0.247 0.000 2.310 217 A HA 0.399 4.719 4.320 -0.001 0.000 0.304 217 A C -1.226 176.402 177.584 0.073 0.000 1.231 217 A CA -0.358 51.639 52.037 -0.067 0.000 0.799 217 A CB 0.430 19.406 19.000 -0.040 0.000 1.162 217 A HN 0.585 nan 8.150 nan 0.000 0.486 218 Y N 3.194 123.541 120.300 0.079 0.000 2.676 218 Y HA 0.544 5.094 4.550 -0.001 0.000 0.338 218 Y C 0.274 176.283 175.900 0.182 0.000 1.057 218 Y CA -1.320 56.884 58.100 0.173 0.000 1.314 218 Y CB 0.297 39.006 38.460 0.416 0.000 1.164 218 Y HN 0.789 nan 8.280 nan 0.000 0.509 219 A N 4.689 127.481 122.820 -0.047 0.000 2.301 219 A HA 0.378 4.698 4.320 -0.001 0.000 0.312 219 A C -0.191 177.294 177.584 -0.164 0.000 1.182 219 A CA -0.674 51.337 52.037 -0.043 0.000 0.826 219 A CB 0.302 19.361 19.000 0.099 0.000 1.134 219 A HN 0.711 nan 8.150 nan 0.000 0.501 220 D N 1.203 121.534 120.400 -0.115 0.000 2.371 220 D HA 0.263 4.903 4.640 -0.001 0.000 0.242 220 D C 0.397 176.688 176.300 -0.014 0.000 1.218 220 D CA 0.343 54.264 54.000 -0.132 0.000 0.945 220 D CB 0.659 41.410 40.800 -0.082 0.000 1.137 220 D HN 0.417 nan 8.370 nan 0.000 0.464 221 S N 0.138 115.775 115.700 -0.105 0.000 2.558 221 S HA 0.136 4.606 4.470 -0.001 0.000 0.293 221 S C 0.232 174.807 174.600 -0.042 0.000 1.292 221 S CA -0.173 57.965 58.200 -0.104 0.000 1.063 221 S CB 0.127 62.994 63.200 -0.556 0.000 0.831 221 S HN 0.250 nan 8.310 nan 0.000 0.499 226 A N 1.712 124.500 122.820 -0.052 0.000 3.297 226 A HA 0.652 4.972 4.320 -0.001 0.000 0.304 226 A C -2.833 174.301 177.584 -0.750 0.000 0.963 226 A CA -1.434 50.200 52.037 -0.673 0.000 0.935 226 A CB 0.191 18.971 19.000 -0.367 0.000 1.093 226 A HN 0.579 nan 8.150 nan 0.000 0.480 227 P HA 0.233 nan 4.420 nan 0.000 0.268 227 P C 1.003 178.371 177.300 0.113 0.000 1.282 227 P CA 1.567 64.621 63.100 -0.076 0.000 0.880 227 P CB 0.415 32.203 31.700 0.148 0.000 0.971 228 G N 2.746 111.605 108.800 0.097 0.000 2.162 228 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 228 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 228 G C -0.059 174.998 174.900 0.262 0.000 0.976 228 G CA -0.300 44.920 45.100 0.200 0.000 0.655 228 G HN 0.383 nan 8.290 nan 0.000 0.533 229 Y N 0.635 120.890 120.300 -0.076 0.000 2.411 229 Y HA 0.405 4.955 4.550 -0.001 0.000 0.333 229 Y C 1.035 176.888 175.900 -0.077 0.000 1.186 229 Y CA -1.212 56.776 58.100 -0.188 0.000 1.381 229 Y CB 0.581 38.777 38.460 -0.441 0.000 1.273 229 Y HN 0.355 nan 8.280 nan 0.000 0.546 230 Q N 3.496 123.384 119.800 0.147 0.000 2.296 230 Q HA 0.177 4.516 4.340 -0.001 0.000 0.263 230 Q C 0.010 176.051 176.000 0.069 0.000 1.026 230 Q CA -0.068 55.782 55.803 0.078 0.000 0.912 230 Q CB 0.388 29.167 28.738 0.068 0.000 1.198 230 Q HN 0.864 nan 8.270 nan 0.000 0.407 231 L N 2.626 123.842 121.223 -0.010 0.000 2.102 231 L HA 0.006 4.345 4.340 -0.001 0.000 0.202 231 L C 0.553 177.413 176.870 -0.016 0.000 1.076 231 L CA 0.705 55.520 54.840 -0.042 0.000 0.761 231 L CB -0.065 41.869 42.059 -0.208 0.000 0.921 231 L HN 0.630 nan 8.230 nan 0.000 0.444 232 Q N 0.098 119.881 119.800 -0.028 0.000 2.256 232 Q HA 0.411 4.751 4.340 -0.001 0.000 0.254 232 Q C 0.655 176.651 176.000 -0.006 0.000 0.916 232 Q CA 0.193 55.988 55.803 -0.014 0.000 0.932 232 Q CB 1.391 30.115 28.738 -0.023 0.000 1.207 232 Q HN 0.344 nan 8.270 nan 0.000 0.426 233 G N 2.545 111.341 108.800 -0.007 0.000 2.249 233 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.273 233 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.273 233 G C -0.202 174.694 174.900 -0.007 0.000 1.036 233 G CA 0.057 45.150 45.100 -0.012 0.000 0.824 233 G HN 0.612 nan 8.290 nan 0.000 0.504 234 N N 0.683 119.386 118.700 0.005 0.000 2.401 234 N HA 0.271 5.011 4.740 -0.001 0.000 0.255 234 N C -0.310 175.201 175.510 0.001 0.000 1.110 234 N CA -1.702 51.357 53.050 0.015 0.000 0.949 234 N CB 1.433 39.954 38.487 0.057 0.000 1.110 234 N HN 0.121 nan 8.380 nan 0.000 0.490 235 P HA -0.066 nan 4.420 nan 0.000 0.220 235 P C 0.809 178.088 177.300 -0.036 0.000 1.148 235 P CA 0.830 63.913 63.100 -0.029 0.000 0.803 235 P CB 0.516 32.198 31.700 -0.030 0.000 0.782 236 R N -1.944 118.526 120.500 -0.050 0.000 2.275 236 R HA 0.037 4.376 4.340 -0.001 0.000 0.199 236 R C 0.301 176.574 176.300 -0.046 0.000 0.989 236 R CA 0.514 56.562 56.100 -0.087 0.000 1.016 236 R CB -0.491 29.709 30.300 -0.166 0.000 0.918 236 R HN 0.256 nan 8.270 nan 0.000 0.473 237 Y N 0.153 120.384 120.300 -0.114 0.000 2.529 237 Y HA 0.319 4.869 4.550 -0.001 0.000 0.319 237 Y C -2.201 173.670 175.900 -0.048 0.000 1.063 237 Y CA -3.500 54.562 58.100 -0.062 0.000 1.178 237 Y CB 1.243 39.683 38.460 -0.034 0.000 1.123 237 Y HN -0.114 nan 8.280 nan 0.000 0.625 238 P HA -0.123 nan 4.420 nan 0.000 0.218 238 P C 0.686 177.872 177.300 -0.190 0.000 1.148 238 P CA 1.808 64.835 63.100 -0.121 0.000 0.822 238 P CB 0.260 31.781 31.700 -0.298 0.000 0.784 239 H N -1.688 117.505 119.070 0.206 0.000 2.488 239 H HA 0.213 4.769 4.556 -0.001 0.000 0.294 239 H C 1.609 176.953 175.328 0.028 0.000 1.088 239 H CA -0.307 55.818 56.048 0.128 0.000 1.086 239 H CB -0.444 29.401 29.762 0.139 0.000 1.569 239 H HN 0.122 nan 8.280 nan 0.000 0.548 240 L N 0.198 121.338 121.223 -0.138 0.000 2.013 240 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 240 L C 1.847 178.681 176.870 -0.061 0.000 1.073 240 L CA 1.514 56.003 54.840 -0.585 0.000 0.753 240 L CB -0.181 41.548 42.059 -0.549 0.000 0.890 240 L HN 0.186 nan 8.230 nan 0.000 0.432 241 I N -0.415 120.195 120.570 0.067 0.000 2.252 241 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 241 I C 2.534 178.689 176.117 0.065 0.000 1.102 241 I CA 1.475 62.875 61.300 0.166 0.000 1.385 241 I CB -0.371 37.751 38.000 0.202 0.000 1.064 241 I HN 0.380 nan 8.210 nan 0.000 0.414 242 E N 0.803 121.046 120.200 0.071 0.000 2.110 242 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 242 E C 1.602 178.180 176.600 -0.037 0.000 0.988 242 E CA 1.413 57.832 56.400 0.031 0.000 0.804 242 E CB 0.112 29.848 29.700 0.059 0.000 0.745 242 E HN 0.402 nan 8.360 nan 0.000 0.458 243 D N -0.612 119.773 120.400 -0.024 0.000 2.117 243 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 243 D C 1.606 177.742 176.300 -0.275 0.000 0.982 243 D CA 0.924 54.875 54.000 -0.082 0.000 0.828 243 D CB -0.322 40.490 40.800 0.019 0.000 0.967 243 D HN 0.259 nan 8.370 nan 0.000 0.464 244 Y N 1.178 121.192 120.300 -0.477 0.000 2.181 244 Y HA -0.105 4.445 4.550 -0.001 0.000 0.288 244 Y C 2.517 177.623 175.900 -1.324 0.000 1.146 244 Y CA 1.254 58.785 58.100 -0.949 0.000 1.164 244 Y CB 0.041 37.751 38.460 -1.251 0.000 0.982 244 Y HN -0.101 nan 8.280 nan 0.000 0.515 245 R N -0.414 119.725 120.500 -0.601 0.000 2.081 245 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 245 R C 2.299 178.462 176.300 -0.228 0.000 1.131 245 R CA 1.453 57.361 56.100 -0.320 0.000 0.960 245 R CB -0.351 29.927 30.300 -0.037 0.000 0.856 245 R HN 0.274 nan 8.270 nan 0.000 0.436 246 R N 0.142 120.517 120.500 -0.208 0.000 2.096 246 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 246 R C 2.381 178.585 176.300 -0.160 0.000 1.127 246 R CA 1.524 57.546 56.100 -0.130 0.000 0.968 246 R CB -0.015 30.227 30.300 -0.096 0.000 0.861 246 R HN 0.082 nan 8.270 nan 0.000 0.440 247 S N -0.030 115.486 115.700 -0.307 0.000 2.383 247 S HA -0.081 4.389 4.470 -0.001 0.000 0.227 247 S C 1.405 175.892 174.600 -0.188 0.000 1.026 247 S CA 0.966 58.994 58.200 -0.287 0.000 0.981 247 S CB -0.205 62.738 63.200 -0.429 0.000 0.818 247 S HN 0.174 nan 8.310 nan 0.000 0.472 248 F N 2.101 121.977 119.950 -0.123 0.000 2.126 248 F HA -0.069 4.458 4.527 -0.001 0.000 0.299 248 F C 2.580 178.331 175.800 -0.082 0.000 1.096 248 F CA 0.375 58.303 58.000 -0.121 0.000 1.255 248 F CB -1.366 37.562 39.000 -0.120 0.000 0.997 248 F HN 0.192 nan 8.300 nan 0.000 0.479 249 A N -0.571 122.308 122.820 0.100 0.000 1.930 249 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 249 A C 2.280 179.878 177.584 0.023 0.000 1.175 249 A CA 2.084 54.151 52.037 0.051 0.000 0.627 249 A CB -1.284 17.734 19.000 0.030 0.000 0.815 249 A HN 0.353 nan 8.150 nan 0.000 0.443 250 T N -0.337 114.219 114.554 0.003 0.000 2.708 250 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 250 T C 1.886 176.580 174.700 -0.009 0.000 1.037 250 T CA 1.670 63.769 62.100 -0.002 0.000 1.146 250 T CB -0.371 68.495 68.868 -0.004 0.000 0.865 250 T HN 0.147 nan 8.240 nan 0.000 0.435 251 V N 1.527 121.446 119.914 0.008 0.000 2.358 251 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 251 V C 2.586 178.700 176.094 0.033 0.000 1.047 251 V CA 1.750 64.067 62.300 0.028 0.000 1.035 251 V CB -0.622 31.242 31.823 0.067 0.000 0.658 251 V HN 0.383 nan 8.190 nan 0.000 0.452 252 R N 0.769 121.289 120.500 0.035 0.000 2.105 252 R HA -0.162 4.177 4.340 -0.001 0.000 0.239 252 R C 1.822 178.129 176.300 0.012 0.000 1.135 252 R CA 1.885 58.002 56.100 0.027 0.000 0.967 252 R CB -0.313 30.003 30.300 0.026 0.000 0.861 252 R HN 0.483 nan 8.270 nan 0.000 0.442 253 A N 0.636 123.456 122.820 0.001 0.000 2.345 253 A HA 0.262 4.581 4.320 -0.001 0.000 0.225 253 A C 0.568 178.133 177.584 -0.032 0.000 1.243 253 A CA -0.382 51.650 52.037 -0.008 0.000 0.875 253 A CB 0.043 19.044 19.000 0.001 0.000 0.929 253 A HN 0.197 nan 8.150 nan 0.000 0.502 254 L N 1.494 122.678 121.223 -0.065 0.000 2.483 254 L HA 0.183 4.522 4.340 -0.001 0.000 0.275 254 L C -1.831 174.992 176.870 -0.077 0.000 1.220 254 L CA -1.515 53.241 54.840 -0.139 0.000 0.833 254 L CB 0.230 42.180 42.059 -0.182 0.000 1.102 254 L HN 0.162 nan 8.230 nan 0.000 0.490 255 P HA 0.008 nan 4.420 nan 0.000 0.271 255 P C -0.699 176.571 177.300 -0.051 0.000 1.233 255 P CA -0.170 62.909 63.100 -0.034 0.000 0.764 255 P CB 0.679 32.377 31.700 -0.003 0.000 0.825 256 c N 4.512 123.088 118.600 -0.040 0.000 3.392 256 c HA 0.134 4.704 4.570 -0.001 0.000 0.217 256 c C 1.214 175.288 174.090 -0.027 0.000 1.222 256 c CA -0.452 55.854 56.329 -0.038 0.000 1.200 256 c CB -0.824 41.676 42.510 -0.017 0.000 1.818 256 c HN 0.530 nan 8.230 nan 0.000 0.586 257 D N 0.797 121.173 120.400 -0.040 0.000 2.144 257 D HA 0.012 4.651 4.640 -0.001 0.000 0.200 257 D C 0.669 176.962 176.300 -0.012 0.000 0.978 257 D CA 1.467 55.450 54.000 -0.028 0.000 0.833 257 D CB 0.474 41.252 40.800 -0.037 0.000 0.961 257 D HN 0.415 nan 8.370 nan 0.000 0.470 258 V N 1.359 121.263 119.914 -0.016 0.000 2.623 258 V HA 0.231 4.350 4.120 -0.001 0.000 0.304 258 V C -0.716 175.409 176.094 0.052 0.000 1.054 258 V CA -1.003 61.326 62.300 0.049 0.000 0.882 258 V CB 2.619 34.487 31.823 0.075 0.000 1.002 258 V HN -0.081 nan 8.190 nan 0.000 0.424 259 L N 6.527 127.828 121.223 0.131 0.000 2.289 259 L HA 0.750 5.090 4.340 -0.001 0.000 0.285 259 L C -0.902 176.092 176.870 0.208 0.000 1.049 259 L CA 0.326 55.234 54.840 0.112 0.000 0.804 259 L CB 1.096 43.199 42.059 0.074 0.000 1.195 259 L HN 0.569 nan 8.230 nan 0.000 0.428 260 L N 3.871 125.143 121.223 0.081 0.000 2.341 260 L HA 0.826 5.166 4.340 -0.001 0.000 0.267 260 L C -0.238 176.694 176.870 0.103 0.000 1.009 260 L CA -0.486 54.348 54.840 -0.010 0.000 0.819 260 L CB 2.417 44.431 42.059 -0.075 0.000 1.323 260 L HN 0.770 nan 8.230 nan 0.000 0.425 261 T N -2.534 112.043 114.554 0.039 0.000 2.903 261 T HA 0.441 4.791 4.350 -0.001 0.000 0.299 261 T C -2.481 172.271 174.700 0.087 0.000 1.093 261 T CA -1.910 60.158 62.100 -0.053 0.000 1.002 261 T CB 2.153 70.888 68.868 -0.220 0.000 1.127 261 T HN 0.182 nan 8.240 nan 0.000 0.488 262 P HA -0.107 nan 4.420 nan 0.000 0.215 262 P C 0.260 177.484 177.300 -0.127 0.000 1.157 262 P CA 1.204 64.276 63.100 -0.046 0.000 0.874 262 P CB -0.052 31.383 31.700 -0.442 0.000 0.790 263 H N -1.034 118.038 119.070 0.003 0.000 2.690 263 H HA 0.131 4.687 4.556 -0.000 0.000 0.289 263 H C -1.397 173.882 175.328 -0.081 0.000 1.089 263 H CA -1.799 54.205 56.048 -0.074 0.000 1.299 263 H CB 0.933 30.651 29.762 -0.073 0.000 1.405 263 H HN 0.148 nan 8.280 nan 0.000 0.463 264 P HA -0.128 nan 4.420 nan 0.000 0.220 264 P C 1.654 178.928 177.300 -0.043 0.000 1.148 264 P CA 1.003 63.998 63.100 -0.175 0.000 0.803 264 P CB 0.100 31.403 31.700 -0.662 0.000 0.782 265 G N 0.931 109.727 108.800 -0.008 0.000 2.475 265 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.220 265 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.220 265 G C 1.818 176.752 174.900 0.058 0.000 1.125 265 G CA 1.049 46.171 45.100 0.036 0.000 0.755 265 G HN 0.377 nan 8.290 nan 0.000 0.565 266 A N 0.851 123.713 122.820 0.070 0.000 1.978 266 A HA 0.027 4.346 4.320 -0.001 0.000 0.220 266 A C 2.470 180.066 177.584 0.020 0.000 1.170 266 A CA 2.345 54.439 52.037 0.095 0.000 0.636 266 A CB -0.368 18.711 19.000 0.131 0.000 0.810 266 A HN 0.845 nan 8.150 nan 0.000 0.448 267 S N -2.213 113.461 115.700 -0.042 0.000 2.568 267 S HA 0.233 4.703 4.470 -0.001 0.000 0.232 267 S C 0.350 174.994 174.600 0.073 0.000 0.975 267 S CA 0.228 58.414 58.200 -0.023 0.000 0.949 267 S CB -0.159 63.021 63.200 -0.033 0.000 0.829 267 S HN 0.454 nan 8.310 nan 0.000 0.479 268 N N 0.026 118.757 118.700 0.051 0.000 2.776 268 N HA -0.122 4.618 4.740 -0.001 0.000 0.250 268 N C -1.142 174.329 175.510 -0.065 0.000 1.112 268 N CA 0.794 53.839 53.050 -0.008 0.000 0.733 268 N CB -2.128 36.333 38.487 -0.044 0.000 1.097 268 N HN 0.681 nan 8.380 nan 0.000 0.558 269 W N 0.647 121.859 121.300 -0.146 0.000 2.251 269 W HA 0.382 5.041 4.660 -0.001 0.000 0.329 269 W C 0.685 177.061 176.519 -0.238 0.000 1.234 269 W CA 0.147 57.370 57.345 -0.203 0.000 1.228 269 W CB 0.648 29.904 29.460 -0.340 0.000 1.135 269 W HN -0.003 nan 8.180 nan 0.000 0.576 270 D N 1.847 122.282 120.400 0.058 0.000 2.363 270 D HA 0.094 4.733 4.640 -0.001 0.000 0.258 270 D C 0.142 176.556 176.300 0.191 0.000 1.259 270 D CA -0.547 53.481 54.000 0.046 0.000 0.921 270 D CB 0.128 40.943 40.800 0.026 0.000 1.201 270 D HN 0.214 nan 8.370 nan 0.000 0.524 271 Y N 1.650 122.081 120.300 0.219 0.000 2.403 271 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 271 Y C 2.306 178.288 175.900 0.136 0.000 1.143 271 Y CA 1.029 59.247 58.100 0.197 0.000 1.257 271 Y CB -0.578 37.965 38.460 0.137 0.000 0.984 271 Y HN 0.527 nan 8.280 nan 0.000 0.550 272 A N -0.584 122.386 122.820 0.249 0.000 2.238 272 A HA 0.325 4.644 4.320 -0.001 0.000 0.208 272 A C 2.102 179.761 177.584 0.125 0.000 1.177 272 A CA 0.773 52.908 52.037 0.163 0.000 0.804 272 A CB -0.665 18.410 19.000 0.125 0.000 0.823 272 A HN 0.250 nan 8.150 nan 0.000 0.482 273 A N -1.146 121.751 122.820 0.128 0.000 2.337 273 A HA 0.469 4.788 4.320 -0.001 0.000 0.227 273 A C 1.721 179.352 177.584 0.079 0.000 1.259 273 A CA 1.077 53.163 52.037 0.082 0.000 0.870 273 A CB -1.106 17.925 19.000 0.051 0.000 0.927 273 A HN 1.684 nan 8.150 nan 0.000 0.497 274 G N 0.151 109.016 108.800 0.108 0.000 2.634 274 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.318 274 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.318 274 G C 1.561 176.507 174.900 0.076 0.000 1.207 274 G CA 1.375 46.531 45.100 0.092 0.000 0.987 274 G HN 1.496 nan 8.290 nan 0.000 0.547 275 A N 0.207 123.054 122.820 0.044 0.000 2.070 275 A HA 0.302 4.622 4.320 -0.001 0.000 0.220 275 A C 1.791 179.374 177.584 -0.000 0.000 1.159 275 A CA 2.173 54.224 52.037 0.022 0.000 0.656 275 A CB -0.139 18.867 19.000 0.011 0.000 0.800 275 A HN 0.680 nan 8.150 nan 0.000 0.453 290 G N 0.114 108.526 108.800 -0.647 0.000 3.233 290 G HA2 0.446 4.406 3.960 -0.001 0.000 0.234 290 G HA3 0.446 4.406 3.960 -0.001 0.000 0.234 290 G C 1.186 175.595 174.900 -0.819 0.000 1.137 290 G CA 1.304 45.456 45.100 -1.580 0.000 0.763 290 G HN 1.028 nan 8.290 nan 0.000 0.549 291 A N 1.523 124.071 122.820 -0.453 0.000 1.902 291 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 291 A C 2.071 179.496 177.584 -0.265 0.000 1.181 291 A CA 1.278 53.149 52.037 -0.277 0.000 0.623 291 A CB -0.154 18.742 19.000 -0.173 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 K N 0.021 120.249 120.400 -0.287 0.000 2.417 292 K HA 0.395 4.715 4.320 -0.001 0.000 0.196 292 K C 0.455 176.917 176.600 -0.231 0.000 1.023 292 K CA 0.191 56.354 56.287 -0.206 0.000 1.122 292 K CB 0.040 32.449 32.500 -0.151 0.000 0.850 292 K HN 0.410 nan 8.250 nan 0.000 0.521 293 A N 1.804 124.397 122.820 -0.378 0.000 2.540 293 A HA 0.070 4.390 4.320 -0.001 0.000 0.239 293 A C 0.339 177.851 177.584 -0.120 0.000 1.061 293 A CA -0.112 51.728 52.037 -0.327 0.000 0.758 293 A CB -0.061 18.641 19.000 -0.496 0.000 0.991 293 A HN 0.270 nan 8.150 nan 0.000 0.502 294 L N 1.992 123.192 121.223 -0.037 0.000 2.473 294 L HA 0.188 4.527 4.340 -0.001 0.000 0.268 294 L C 1.523 178.413 176.870 0.033 0.000 1.215 294 L CA -0.106 54.743 54.840 0.014 0.000 0.823 294 L CB 0.179 42.279 42.059 0.068 0.000 1.099 294 L HN 0.936 nan 8.230 nan 0.000 0.483 295 T N -2.543 112.034 114.554 0.039 0.000 2.813 295 T HA 0.059 4.409 4.350 -0.001 0.000 0.297 295 T C 1.225 175.982 174.700 0.094 0.000 1.036 295 T CA -0.902 61.226 62.100 0.048 0.000 1.044 295 T CB 0.925 69.812 68.868 0.031 0.000 0.993 295 T HN 0.660 nan 8.240 nan 0.000 0.535 296 c N 0.762 119.415 118.600 0.088 0.000 2.413 296 c HA -0.024 4.546 4.570 -0.001 0.000 0.276 296 c C 2.857 177.023 174.090 0.127 0.000 1.248 296 c CA 0.895 57.306 56.329 0.137 0.000 1.742 296 c CB -1.271 41.287 42.510 0.081 0.000 2.017 296 c HN 1.127 nan 8.230 nan 0.000 0.481 297 K N 1.111 121.552 120.400 0.068 0.000 2.044 297 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 297 K C 2.055 178.677 176.600 0.038 0.000 1.049 297 K CA 1.873 58.183 56.287 0.039 0.000 0.927 297 K CB -0.326 32.186 32.500 0.021 0.000 0.713 297 K HN 0.440 nan 8.250 nan 0.000 0.443 298 A N -0.482 122.373 122.820 0.058 0.000 1.929 298 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 298 A C 2.055 179.693 177.584 0.090 0.000 1.176 298 A CA 1.253 53.321 52.037 0.052 0.000 0.628 298 A CB -0.803 18.226 19.000 0.049 0.000 0.816 298 A HN 0.540 nan 8.150 nan 0.000 0.444 299 Y N 0.951 121.252 120.300 0.002 0.000 2.145 299 Y HA -0.097 4.453 4.550 -0.001 0.000 0.286 299 Y C 2.598 178.498 175.900 -0.001 0.000 1.145 299 Y CA 1.123 59.230 58.100 0.012 0.000 1.148 299 Y CB -0.817 37.663 38.460 0.034 0.000 0.981 299 Y HN 0.291 nan 8.280 nan 0.000 0.507 300 A N -0.072 122.659 122.820 -0.148 0.000 1.883 300 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 300 A C 2.023 179.440 177.584 -0.278 0.000 1.186 300 A CA 2.160 54.064 52.037 -0.222 0.000 0.624 300 A CB -1.258 17.712 19.000 -0.049 0.000 0.822 300 A HN 0.614 nan 8.150 nan 0.000 0.444 301 D N -0.611 119.689 120.400 -0.166 0.000 2.117 301 D HA -0.017 4.623 4.640 -0.001 0.000 0.197 301 D C 2.049 178.230 176.300 -0.198 0.000 0.987 301 D CA 1.579 55.476 54.000 -0.172 0.000 0.829 301 D CB -0.179 40.570 40.800 -0.085 0.000 0.961 301 D HN 0.350 nan 8.370 nan 0.000 0.460 302 A N 0.461 123.198 122.820 -0.139 0.000 1.902 302 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 302 A C 2.362 179.845 177.584 -0.169 0.000 1.181 302 A CA 2.153 54.127 52.037 -0.105 0.000 0.623 302 A CB -1.106 17.885 19.000 -0.016 0.000 0.818 302 A HN 0.345 nan 8.150 nan 0.000 0.443 303 A N -0.470 122.183 122.820 -0.279 0.000 1.930 303 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 303 A C 2.013 179.298 177.584 -0.497 0.000 1.175 303 A CA 1.821 53.682 52.037 -0.293 0.000 0.627 303 A CB -0.473 18.324 19.000 -0.339 0.000 0.815 303 A HN 0.687 nan 8.150 nan 0.000 0.443 304 E N -0.745 118.911 120.200 -0.907 0.000 2.072 304 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 304 E C 2.103 178.501 176.600 -0.337 0.000 0.985 304 E CA 1.128 56.887 56.400 -1.068 0.000 0.801 304 E CB -0.109 28.988 29.700 -1.005 0.000 0.750 304 E HN 0.513 nan 8.360 nan 0.000 0.452 305 Q N 0.753 120.411 119.800 -0.235 0.000 2.061 305 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 305 Q C 2.065 178.028 176.000 -0.061 0.000 0.984 305 Q CA 1.569 57.307 55.803 -0.109 0.000 0.846 305 Q CB -0.399 28.285 28.738 -0.090 0.000 0.902 305 Q HN 0.244 nan 8.270 nan 0.000 0.421 306 K N -0.186 120.180 120.400 -0.057 0.000 2.057 306 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 306 K C 2.004 178.608 176.600 0.008 0.000 1.049 306 K CA 1.004 57.280 56.287 -0.018 0.000 0.931 306 K CB -0.258 32.243 32.500 0.001 0.000 0.714 306 K HN 0.086 nan 8.250 nan 0.000 0.440 307 F N 2.003 121.888 119.950 -0.109 0.000 2.134 307 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 307 F C 1.653 177.416 175.800 -0.062 0.000 1.097 307 F CA 1.771 59.730 58.000 -0.068 0.000 1.264 307 F CB -0.139 38.902 39.000 0.068 0.000 1.001 307 F HN 0.119 nan 8.300 nan 0.000 0.479 308 D N 0.053 120.511 120.400 0.097 0.000 2.123 308 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 308 D C 2.466 178.720 176.300 -0.076 0.000 0.992 308 D CA 1.486 55.495 54.000 0.016 0.000 0.833 308 D CB -1.058 39.765 40.800 0.038 0.000 0.954 308 D HN 0.441 nan 8.370 nan 0.000 0.455 309 G N 0.376 109.133 108.800 -0.072 0.000 2.418 309 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.217 309 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.217 309 G C 1.483 176.311 174.900 -0.120 0.000 1.158 309 G CA 0.735 45.788 45.100 -0.078 0.000 0.771 309 G HN 0.307 nan 8.290 nan 0.000 0.545 310 Q N -0.760 118.932 119.800 -0.180 0.000 2.124 310 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 310 Q C 2.434 178.273 176.000 -0.269 0.000 0.977 310 Q CA 0.858 56.525 55.803 -0.228 0.000 0.850 310 Q CB -0.177 28.380 28.738 -0.302 0.000 0.901 310 Q HN 0.375 nan 8.270 nan 0.000 0.429 311 L N 0.385 121.399 121.223 -0.348 0.000 2.056 311 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 311 L C 2.229 179.008 176.870 -0.151 0.000 1.078 311 L CA 2.116 56.785 54.840 -0.287 0.000 0.749 311 L CB -0.948 40.940 42.059 -0.284 0.000 0.901 311 L HN 0.268 nan 8.230 nan 0.000 0.433 312 A N -0.994 121.757 122.820 -0.115 0.000 1.902 312 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 312 A C 2.342 179.886 177.584 -0.067 0.000 1.181 312 A CA 1.863 53.857 52.037 -0.072 0.000 0.623 312 A CB -0.452 18.516 19.000 -0.054 0.000 0.818 312 A HN 0.444 nan 8.150 nan 0.000 0.443 313 K N -0.642 119.711 120.400 -0.078 0.000 2.148 313 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 313 K C 2.104 178.667 176.600 -0.061 0.000 1.050 313 K CA 1.391 57.641 56.287 -0.063 0.000 0.942 313 K CB -0.074 32.388 32.500 -0.063 0.000 0.724 313 K HN 0.712 nan 8.250 nan 0.000 0.446 314 E N 0.275 120.425 120.200 -0.082 0.000 2.047 314 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 314 E C 1.560 178.130 176.600 -0.051 0.000 0.987 314 E CA 1.437 57.794 56.400 -0.070 0.000 0.799 314 E CB 0.135 29.777 29.700 -0.097 0.000 0.752 314 E HN 0.138 nan 8.360 nan 0.000 0.449 315 T N 0.522 115.043 114.554 -0.054 0.000 2.759 315 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 315 T C 1.768 176.451 174.700 -0.029 0.000 1.042 315 T CA 1.357 63.435 62.100 -0.037 0.000 1.140 315 T CB -0.246 68.600 68.868 -0.036 0.000 0.864 315 T HN 0.335 nan 8.240 nan 0.000 0.455 316 A N 1.073 123.875 122.820 -0.031 0.000 1.968 316 A HA 0.400 4.719 4.320 -0.001 0.000 0.217 316 A C 1.615 179.187 177.584 -0.020 0.000 1.169 316 A CA 0.972 52.995 52.037 -0.023 0.000 0.638 316 A CB -0.876 18.110 19.000 -0.024 0.000 0.812 316 A HN 0.512 nan 8.150 nan 0.000 0.446 317 G N 0.000 108.787 108.800 -0.022 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 317 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925