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 2wua_1_B DATA FIRST_RESID 45 DATA SEQUENCE VFGDDVVIVA AYRSPLCKAK RGGLKDTYPD DILAPVLKAL IEKTNINPAE DATA SEQUENCE VGDIVVGSVL GAGSQRASEC RMAAFYAGFP ETVPVRTVNR QCSSGLQAVA DATA SEQUENCE DVAAAIKAGF YDIGIGAGLE SMTANPMAWE GSVNPKVKTM AQAQDCLLPM DATA SEQUENCE GITSENVAQK FSITRQEQDQ AAVGSHRKTA AATAAGRFKD EIIPIKTKIV DATA SEQUENCE DPKTGDEKPV TISVDDGIRP GTSLADLAKL KPVFRKDGST TAGTSSQVSD DATA SEQUENCE GAGAVLLMKR SIALQKGLPI LGVFRTFAAV GVPPSIMGIG PAVAIPAAVK DATA SEQUENCE AAGLQIDDID LFEINEAFAS QFVYCQKKLE IDPQKINVNG GAMAIGHPLG DATA SEQUENCE ATGARCVATL LHEMKRRGRD CRFGVVSMCI GTGMGAAAVF ERGD 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 45 V HA 0.000 nan 4.120 nan 0.000 0.244 45 V C 0.000 176.155 176.094 0.102 0.000 1.182 45 V CA 0.000 62.349 62.300 0.081 0.000 1.235 45 V CB 0.000 31.846 31.823 0.039 0.000 1.184 46 F N 2.929 122.891 119.950 0.020 0.000 2.429 46 F HA 0.551 5.079 4.527 0.002 0.000 0.348 46 F C 1.407 177.220 175.800 0.022 0.000 1.109 46 F CA 1.039 59.051 58.000 0.019 0.000 1.232 46 F CB 2.069 41.081 39.000 0.021 0.000 1.157 46 F HN 0.483 nan 8.300 nan 0.000 0.564 47 G N 2.447 111.376 108.800 0.215 0.000 2.448 47 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 47 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 47 G C 0.938 176.028 174.900 0.317 0.000 1.127 47 G CA 0.718 45.943 45.100 0.208 0.000 0.766 47 G HN 0.643 nan 8.290 nan 0.000 0.552 48 D N 0.574 121.311 120.400 0.560 0.000 2.349 48 D HA 0.071 4.713 4.640 0.002 0.000 0.215 48 D C 0.169 176.517 176.300 0.080 0.000 1.016 48 D CA -0.077 54.046 54.000 0.206 0.000 0.870 48 D CB 0.050 40.860 40.800 0.018 0.000 0.917 48 D HN 0.135 nan 8.370 nan 0.000 0.524 49 D N 0.167 120.649 120.400 0.137 0.000 2.506 49 D HA -0.026 4.615 4.640 0.002 0.000 0.234 49 D C 0.131 176.490 176.300 0.099 0.000 1.143 49 D CA 0.202 54.261 54.000 0.099 0.000 0.871 49 D CB 1.223 42.103 40.800 0.132 0.000 1.190 49 D HN -0.177 nan 8.370 nan 0.000 0.459 50 V N 3.161 123.144 119.914 0.115 0.000 2.385 50 V HA 0.213 4.334 4.120 0.002 0.000 0.269 50 V C 0.476 176.664 176.094 0.156 0.000 1.043 50 V CA -0.520 61.846 62.300 0.111 0.000 0.906 50 V CB 0.932 32.797 31.823 0.069 0.000 0.995 50 V HN 0.356 nan 8.190 nan 0.000 0.467 51 V N 3.886 123.871 119.914 0.117 0.000 2.769 51 V HA 0.720 4.841 4.120 0.002 0.000 0.312 51 V C -0.454 175.697 176.094 0.097 0.000 1.058 51 V CA -0.986 61.384 62.300 0.116 0.000 0.952 51 V CB 1.960 33.831 31.823 0.081 0.000 1.019 51 V HN 0.543 nan 8.190 nan 0.000 0.445 52 I N 3.197 123.819 120.570 0.086 0.000 2.321 52 I HA 0.401 4.572 4.170 0.002 0.000 0.291 52 I C 0.904 177.015 176.117 -0.011 0.000 0.998 52 I CA -0.078 61.242 61.300 0.034 0.000 1.227 52 I CB 1.846 39.850 38.000 0.008 0.000 1.368 52 I HN 0.683 nan 8.210 nan 0.000 0.466 53 V N 2.881 122.788 119.914 -0.010 0.000 3.643 53 V HA 0.760 4.882 4.120 0.002 0.000 0.280 53 V C 0.564 176.630 176.094 -0.047 0.000 1.351 53 V CA 0.295 62.584 62.300 -0.019 0.000 1.073 53 V CB -0.469 31.361 31.823 0.013 0.000 0.863 53 V HN 0.728 nan 8.190 nan 0.000 0.436 54 A N -0.266 122.506 122.820 -0.081 0.000 2.594 54 A HA 0.925 5.247 4.320 0.002 0.000 0.296 54 A C -0.849 176.596 177.584 -0.230 0.000 1.056 54 A CA 0.067 52.001 52.037 -0.172 0.000 0.693 54 A CB 1.274 20.256 19.000 -0.029 0.000 1.278 54 A HN 1.665 nan 8.150 nan 0.000 0.408 55 A N 1.137 123.694 122.820 -0.438 0.000 2.456 55 A HA 0.763 5.085 4.320 0.002 0.000 0.288 55 A C -1.683 175.706 177.584 -0.325 0.000 1.042 55 A CA -0.284 51.592 52.037 -0.267 0.000 0.738 55 A CB 0.593 19.482 19.000 -0.185 0.000 1.266 55 A HN 1.186 nan 8.150 nan 0.000 0.407 56 Y N 0.590 120.954 120.300 0.106 0.000 2.665 56 Y HA 0.846 5.397 4.550 0.002 0.000 0.336 56 Y C 0.493 176.411 175.900 0.031 0.000 1.085 56 Y CA -0.769 57.372 58.100 0.067 0.000 1.096 56 Y CB 1.961 40.451 38.460 0.050 0.000 1.301 56 Y HN 0.904 nan 8.280 nan 0.000 0.493 57 R N -0.821 119.802 120.500 0.204 0.000 2.764 57 R HA 0.763 5.104 4.340 0.002 0.000 0.270 57 R C -1.185 175.142 176.300 0.046 0.000 1.014 57 R CA -0.960 55.193 56.100 0.087 0.000 0.904 57 R CB 1.553 31.872 30.300 0.032 0.000 1.236 57 R HN 0.672 nan 8.270 nan 0.000 0.466 58 S N 0.583 116.293 115.700 0.017 0.000 2.624 58 S HA 0.453 4.925 4.470 0.002 0.000 0.263 58 S C -2.193 172.386 174.600 -0.035 0.000 1.287 58 S CA -1.066 57.130 58.200 -0.006 0.000 0.990 58 S CB 0.586 63.784 63.200 -0.003 0.000 0.950 58 S HN 0.497 nan 8.310 nan 0.000 0.561 59 P HA 0.235 nan 4.420 nan 0.000 0.269 59 P C -0.941 176.319 177.300 -0.066 0.000 1.215 59 P CA -0.181 62.879 63.100 -0.066 0.000 0.780 59 P CB 0.206 31.879 31.700 -0.045 0.000 0.898 60 L N 2.337 123.505 121.223 -0.091 0.000 2.275 60 L HA 0.456 4.797 4.340 0.002 0.000 0.288 60 L C -0.213 176.622 176.870 -0.058 0.000 1.046 60 L CA -0.485 54.312 54.840 -0.072 0.000 0.805 60 L CB 0.941 42.947 42.059 -0.089 0.000 1.193 60 L HN 0.354 nan 8.230 nan 0.000 0.426 61 C N 1.656 120.932 119.300 -0.040 0.000 2.614 61 C HA 0.363 4.824 4.460 0.002 0.000 0.320 61 C C 0.223 175.199 174.990 -0.024 0.000 1.200 61 C CA -1.329 57.671 59.018 -0.030 0.000 1.700 61 C CB 2.057 29.782 27.740 -0.025 0.000 2.275 61 C HN 0.709 nan 8.230 nan 0.000 0.492 62 K N 1.692 122.083 120.400 -0.016 0.000 2.451 62 K HA 0.339 4.661 4.320 0.002 0.000 0.280 62 K C 0.391 176.984 176.600 -0.013 0.000 1.020 62 K CA 0.176 56.457 56.287 -0.010 0.000 1.008 62 K CB 0.362 32.861 32.500 -0.001 0.000 0.917 62 K HN 0.829 nan 8.250 nan 0.000 0.478 63 A N 3.479 126.291 122.820 -0.013 0.000 2.498 63 A HA 0.039 4.361 4.320 0.002 0.000 0.239 63 A C 0.676 178.252 177.584 -0.013 0.000 1.068 63 A CA 0.141 52.168 52.037 -0.016 0.000 0.766 63 A CB 0.218 19.209 19.000 -0.014 0.000 1.003 63 A HN 0.893 nan 8.150 nan 0.000 0.497 64 K N 0.097 120.486 120.400 -0.018 0.000 4.528 64 K HA -0.190 4.131 4.320 0.002 0.000 0.441 64 K C 1.104 177.694 176.600 -0.017 0.000 0.390 64 K CA 2.479 58.756 56.287 -0.017 0.000 1.912 64 K CB -1.059 31.436 32.500 -0.009 0.000 0.729 64 K HN 0.886 nan 8.250 nan 0.000 0.541 65 R N 0.319 120.812 120.500 -0.013 0.000 2.487 65 R HA 0.232 4.573 4.340 0.002 0.000 0.272 65 R C 1.205 177.499 176.300 -0.011 0.000 0.928 65 R CA 0.504 56.597 56.100 -0.011 0.000 1.077 65 R CB 1.002 31.299 30.300 -0.005 0.000 1.265 65 R HN 0.223 nan 8.270 nan 0.000 0.537 66 G N -0.611 108.181 108.800 -0.013 0.000 2.563 66 G HA2 0.265 4.227 3.960 0.002 0.000 0.283 66 G HA3 0.265 4.227 3.960 0.002 0.000 0.283 66 G C 0.886 175.775 174.900 -0.018 0.000 1.309 66 G CA -0.064 45.028 45.100 -0.013 0.000 1.022 66 G HN 0.135 nan 8.290 nan 0.000 0.501 67 G N -1.209 107.581 108.800 -0.017 0.000 2.471 67 G HA2 -0.058 3.903 3.960 0.002 0.000 0.219 67 G HA3 -0.058 3.903 3.960 0.002 0.000 0.219 67 G C 1.257 176.144 174.900 -0.022 0.000 1.125 67 G CA 0.271 45.361 45.100 -0.018 0.000 0.775 67 G HN 0.345 nan 8.290 nan 0.000 0.548 68 L N 0.599 121.807 121.223 -0.025 0.000 2.700 68 L HA 0.184 4.526 4.340 0.002 0.000 0.234 68 L C 2.423 179.268 176.870 -0.042 0.000 1.156 68 L CA -0.002 54.821 54.840 -0.029 0.000 0.946 68 L CB 0.217 42.262 42.059 -0.023 0.000 1.216 68 L HN 0.299 nan 8.230 nan 0.000 0.493 69 K N -0.864 119.510 120.400 -0.043 0.000 2.280 69 K HA -0.114 4.207 4.320 0.002 0.000 0.202 69 K C 0.177 176.728 176.600 -0.082 0.000 1.047 69 K CA 1.183 57.438 56.287 -0.053 0.000 0.942 69 K CB 0.067 32.542 32.500 -0.041 0.000 0.739 69 K HN 0.233 nan 8.250 nan 0.000 0.457 70 D N 1.381 121.729 120.400 -0.087 0.000 2.501 70 D HA 0.080 4.721 4.640 0.002 0.000 0.226 70 D C -0.602 175.598 176.300 -0.167 0.000 1.198 70 D CA 0.088 54.011 54.000 -0.129 0.000 0.830 70 D CB 1.032 41.778 40.800 -0.090 0.000 1.014 70 D HN 0.084 nan 8.370 nan 0.000 0.496 71 T N 0.778 115.250 114.554 -0.137 0.000 2.758 71 T HA 0.232 4.584 4.350 0.002 0.000 0.285 71 T C 0.042 174.683 174.700 -0.099 0.000 0.981 71 T CA -0.497 61.551 62.100 -0.086 0.000 0.965 71 T CB 0.874 69.730 68.868 -0.021 0.000 0.927 71 T HN -0.070 nan 8.240 nan 0.000 0.448 72 Y N 3.679 123.983 120.300 0.006 0.000 2.702 72 Y HA 0.086 4.637 4.550 0.002 0.000 0.336 72 Y C -1.246 174.670 175.900 0.028 0.000 1.235 72 Y CA -1.408 56.704 58.100 0.020 0.000 1.492 72 Y CB 0.090 38.569 38.460 0.031 0.000 1.308 72 Y HN 0.542 nan 8.280 nan 0.000 0.589 73 P HA -0.204 nan 4.420 nan 0.000 0.216 73 P C 0.939 178.315 177.300 0.126 0.000 1.150 73 P CA 2.049 65.217 63.100 0.113 0.000 0.843 73 P CB 0.173 31.927 31.700 0.091 0.000 0.787 74 D N -1.039 119.464 120.400 0.172 0.000 2.218 74 D HA -0.171 4.470 4.640 0.002 0.000 0.204 74 D C 1.193 177.610 176.300 0.195 0.000 0.976 74 D CA 1.115 55.224 54.000 0.181 0.000 0.853 74 D CB -1.208 39.732 40.800 0.233 0.000 0.939 74 D HN 0.144 nan 8.370 nan 0.000 0.481 75 D N 0.110 120.616 120.400 0.177 0.000 2.277 75 D HA 0.045 4.686 4.640 0.002 0.000 0.208 75 D C 2.230 178.580 176.300 0.082 0.000 0.962 75 D CA 0.188 54.258 54.000 0.117 0.000 0.865 75 D CB 0.085 40.950 40.800 0.108 0.000 0.939 75 D HN 0.360 nan 8.370 nan 0.000 0.510 76 I N 0.110 120.726 120.570 0.078 0.000 2.286 76 I HA -0.182 3.989 4.170 0.002 0.000 0.245 76 I C 2.193 178.341 176.117 0.051 0.000 1.104 76 I CA 0.546 61.875 61.300 0.049 0.000 1.397 76 I CB -0.019 38.003 38.000 0.036 0.000 1.072 76 I HN -0.003 nan 8.210 nan 0.000 0.417 77 L N 1.137 122.398 121.223 0.064 0.000 2.131 77 L HA 0.090 4.431 4.340 0.002 0.000 0.206 77 L C 2.532 179.446 176.870 0.074 0.000 1.087 77 L CA 1.722 56.596 54.840 0.056 0.000 0.767 77 L CB -0.706 41.377 42.059 0.039 0.000 0.917 77 L HN 0.131 nan 8.230 nan 0.000 0.441 78 A N 0.426 123.311 122.820 0.108 0.000 1.883 78 A HA -0.102 4.219 4.320 0.002 0.000 0.217 78 A C -0.004 177.652 177.584 0.119 0.000 1.186 78 A CA 1.987 54.111 52.037 0.144 0.000 0.624 78 A CB -2.040 17.095 19.000 0.225 0.000 0.822 78 A HN 0.442 nan 8.150 nan 0.000 0.444 79 P HA -0.064 nan 4.420 nan 0.000 0.218 79 P C 1.532 178.851 177.300 0.032 0.000 1.149 79 P CA 1.118 64.243 63.100 0.043 0.000 0.817 79 P CB -0.100 31.609 31.700 0.014 0.000 0.785 80 V N -0.545 119.399 119.914 0.050 0.000 2.358 80 V HA -0.199 3.922 4.120 0.002 0.000 0.246 80 V C 2.439 178.604 176.094 0.119 0.000 1.047 80 V CA 1.503 63.844 62.300 0.068 0.000 1.035 80 V CB -1.280 30.589 31.823 0.078 0.000 0.658 80 V HN 0.057 nan 8.190 nan 0.000 0.452 81 L N -0.016 121.284 121.223 0.129 0.000 2.017 81 L HA -0.224 4.117 4.340 0.002 0.000 0.208 81 L C 2.627 179.660 176.870 0.270 0.000 1.073 81 L CA 2.068 57.028 54.840 0.199 0.000 0.745 81 L CB -0.639 41.526 42.059 0.177 0.000 0.894 81 L HN 0.304 nan 8.230 nan 0.000 0.432 82 K N 0.325 120.844 120.400 0.198 0.000 2.097 82 K HA -0.185 4.136 4.320 0.002 0.000 0.206 82 K C 2.102 178.731 176.600 0.048 0.000 1.049 82 K CA 1.259 57.612 56.287 0.109 0.000 0.933 82 K CB -0.071 32.469 32.500 0.066 0.000 0.717 82 K HN 0.281 nan 8.250 nan 0.000 0.442 83 A N 1.206 124.036 122.820 0.018 0.000 1.972 83 A HA -0.121 4.200 4.320 0.002 0.000 0.219 83 A C 2.029 179.667 177.584 0.090 0.000 1.169 83 A CA 1.180 53.163 52.037 -0.090 0.000 0.635 83 A CB -0.513 18.262 19.000 -0.375 0.000 0.810 83 A HN 0.315 nan 8.150 nan 0.000 0.446 84 L N -0.442 120.919 121.223 0.231 0.000 2.046 84 L HA -0.182 4.159 4.340 0.002 0.000 0.208 84 L C 2.291 179.261 176.870 0.166 0.000 1.077 84 L CA 0.813 55.822 54.840 0.282 0.000 0.747 84 L CB -0.496 41.712 42.059 0.249 0.000 0.896 84 L HN 0.309 nan 8.230 nan 0.000 0.432 85 I N -0.187 120.438 120.570 0.092 0.000 2.286 85 I HA -0.180 3.991 4.170 0.002 0.000 0.245 85 I C 2.417 178.534 176.117 0.001 0.000 1.104 85 I CA 1.304 62.602 61.300 -0.002 0.000 1.397 85 I CB -1.082 36.828 38.000 -0.150 0.000 1.072 85 I HN 0.316 nan 8.210 nan 0.000 0.417 86 E N 0.837 121.039 120.200 0.004 0.000 2.085 86 E HA -0.276 4.075 4.350 0.002 0.000 0.194 86 E C 2.080 178.700 176.600 0.033 0.000 0.994 86 E CA 1.341 57.741 56.400 -0.001 0.000 0.801 86 E CB -0.062 29.623 29.700 -0.025 0.000 0.743 86 E HN 0.209 nan 8.360 nan 0.000 0.453 87 K N 0.517 120.970 120.400 0.088 0.000 2.097 87 K HA -0.095 4.226 4.320 0.002 0.000 0.205 87 K C 1.989 178.644 176.600 0.091 0.000 1.050 87 K CA 1.881 58.247 56.287 0.132 0.000 0.938 87 K CB -0.180 32.491 32.500 0.284 0.000 0.718 87 K HN 0.225 nan 8.250 nan 0.000 0.442 88 T N -2.862 111.736 114.554 0.074 0.000 2.990 88 T HA 0.131 4.482 4.350 0.002 0.000 0.250 88 T C 0.235 174.952 174.700 0.028 0.000 1.041 88 T CA -0.031 62.099 62.100 0.051 0.000 1.010 88 T CB -0.185 68.715 68.868 0.053 0.000 1.003 88 T HN 0.238 nan 8.240 nan 0.000 0.499 89 N N 2.188 120.898 118.700 0.016 0.000 2.721 89 N HA -0.130 4.612 4.740 0.002 0.000 0.249 89 N C 0.132 175.637 175.510 -0.008 0.000 1.072 89 N CA 0.963 54.011 53.050 -0.003 0.000 0.710 89 N CB -1.823 36.664 38.487 0.001 0.000 0.993 89 N HN 0.846 nan 8.380 nan 0.000 0.547 90 I N -2.615 117.951 120.570 -0.007 0.000 2.823 90 I HA 0.259 4.431 4.170 0.002 0.000 0.290 90 I C 0.946 177.042 176.117 -0.036 0.000 1.091 90 I CA -0.610 60.684 61.300 -0.009 0.000 1.365 90 I CB 0.657 38.662 38.000 0.009 0.000 1.427 90 I HN -0.119 nan 8.210 nan 0.000 0.583 91 N N 5.117 123.799 118.700 -0.029 0.000 2.452 91 N HA 0.170 4.911 4.740 0.002 0.000 0.266 91 N C -1.821 173.651 175.510 -0.063 0.000 1.209 91 N CA -1.923 51.099 53.050 -0.047 0.000 0.929 91 N CB 0.978 39.450 38.487 -0.024 0.000 1.063 91 N HN 0.422 nan 8.380 nan 0.000 0.472 92 P HA -0.080 nan 4.420 nan 0.000 0.219 92 P C 0.635 177.935 177.300 -0.001 0.000 1.146 92 P CA 1.037 64.012 63.100 -0.209 0.000 0.808 92 P CB 0.108 31.478 31.700 -0.549 0.000 0.779 93 A N 0.139 122.956 122.820 -0.006 0.000 2.125 93 A HA -0.186 4.135 4.320 0.002 0.000 0.219 93 A C 1.917 179.517 177.584 0.027 0.000 1.156 93 A CA 1.202 53.255 52.037 0.027 0.000 0.671 93 A CB -0.964 18.044 19.000 0.013 0.000 0.794 93 A HN 0.243 nan 8.150 nan 0.000 0.459 94 E N -0.261 119.953 120.200 0.023 0.000 2.482 94 E HA 0.048 4.399 4.350 0.002 0.000 0.196 94 E C -0.364 176.247 176.600 0.019 0.000 1.047 94 E CA -0.108 56.306 56.400 0.024 0.000 0.869 94 E CB 0.016 29.730 29.700 0.025 0.000 0.836 94 E HN 0.357 nan 8.360 nan 0.000 0.520 95 V N 1.256 121.190 119.914 0.033 0.000 2.488 95 V HA 0.074 4.195 4.120 0.002 0.000 0.277 95 V C 1.389 177.390 176.094 -0.155 0.000 1.046 95 V CA 0.394 62.683 62.300 -0.017 0.000 0.986 95 V CB 1.384 33.265 31.823 0.098 0.000 0.989 95 V HN 0.239 nan 8.190 nan 0.000 0.475 96 G N 3.163 111.742 108.800 -0.369 0.000 2.494 96 G HA2 0.048 4.009 3.960 0.002 0.000 0.216 96 G HA3 0.048 4.009 3.960 0.002 0.000 0.216 96 G C 0.167 174.624 174.900 -0.738 0.000 1.140 96 G CA 0.455 45.182 45.100 -0.622 0.000 0.801 96 G HN 0.670 nan 8.290 nan 0.000 0.536 97 D N -1.572 118.392 120.400 -0.727 0.000 2.685 97 D HA 0.318 4.959 4.640 0.002 0.000 0.236 97 D C -1.446 174.662 176.300 -0.320 0.000 1.233 97 D CA -0.619 53.124 54.000 -0.430 0.000 0.760 97 D CB 1.334 41.940 40.800 -0.323 0.000 1.410 97 D HN -0.069 nan 8.370 nan 0.000 0.439 98 I N 2.068 122.480 120.570 -0.264 0.000 2.382 98 I HA 0.380 4.551 4.170 0.002 0.000 0.286 98 I C -0.503 175.514 176.117 -0.167 0.000 1.002 98 I CA -0.940 60.210 61.300 -0.250 0.000 1.135 98 I CB 1.816 39.589 38.000 -0.380 0.000 1.288 98 I HN 0.064 nan 8.210 nan 0.000 0.448 99 V N 7.355 127.200 119.914 -0.114 0.000 2.357 99 V HA 0.380 4.501 4.120 0.002 0.000 0.284 99 V C -0.080 175.973 176.094 -0.068 0.000 1.018 99 V CA -0.667 61.587 62.300 -0.075 0.000 0.841 99 V CB 1.835 33.630 31.823 -0.047 0.000 0.991 99 V HN 0.390 nan 8.190 nan 0.000 0.437 100 V N 3.920 123.797 119.914 -0.061 0.000 2.350 100 V HA 0.586 4.707 4.120 0.002 0.000 0.285 100 V C 0.880 176.957 176.094 -0.028 0.000 1.014 100 V CA -0.538 61.733 62.300 -0.047 0.000 0.831 100 V CB 1.556 33.347 31.823 -0.054 0.000 1.000 100 V HN 0.927 nan 8.190 nan 0.000 0.433 101 G N 2.756 111.547 108.800 -0.015 0.000 2.365 101 G HA2 0.451 4.412 3.960 0.002 0.000 0.249 101 G HA3 0.451 4.412 3.960 0.002 0.000 0.249 101 G C -0.140 174.760 174.900 -0.001 0.000 1.288 101 G CA 0.133 45.232 45.100 -0.001 0.000 0.887 101 G HN 0.752 nan 8.290 nan 0.000 0.524 102 S N 0.697 116.396 115.700 -0.002 0.000 2.542 102 S HA 0.387 4.859 4.470 0.002 0.000 0.276 102 S C 0.257 174.854 174.600 -0.006 0.000 1.148 102 S CA -0.524 57.672 58.200 -0.006 0.000 0.886 102 S CB 1.762 64.956 63.200 -0.010 0.000 1.109 102 S HN 0.405 nan 8.310 nan 0.000 0.458 103 V N 3.519 123.426 119.914 -0.012 0.000 3.090 103 V HA 0.413 4.535 4.120 0.002 0.000 0.237 103 V C 0.279 176.365 176.094 -0.015 0.000 1.209 103 V CA 0.411 62.705 62.300 -0.010 0.000 1.209 103 V CB -0.017 31.798 31.823 -0.013 0.000 0.971 103 V HN 0.673 nan 8.190 nan 0.000 0.477 104 L N 0.178 121.390 121.223 -0.018 0.000 2.375 104 L HA 0.774 5.115 4.340 0.002 0.000 0.268 104 L C 0.816 177.676 176.870 -0.017 0.000 1.058 104 L CA 0.260 55.090 54.840 -0.017 0.000 0.803 104 L CB 0.964 43.013 42.059 -0.017 0.000 1.212 104 L HN 0.416 nan 8.230 nan 0.000 0.451 105 G N 0.865 109.653 108.800 -0.019 0.000 2.855 105 G HA2 -0.049 3.913 3.960 0.002 0.000 0.352 105 G HA3 -0.049 3.913 3.960 0.002 0.000 0.352 105 G C -0.244 174.641 174.900 -0.025 0.000 1.415 105 G CA -0.429 44.660 45.100 -0.018 0.000 0.871 105 G HN 1.022 nan 8.290 nan 0.000 0.543 106 A N 0.323 123.130 122.820 -0.021 0.000 2.492 106 A HA 0.616 4.937 4.320 0.002 0.000 0.254 106 A C 1.889 179.461 177.584 -0.020 0.000 1.091 106 A CA 1.165 53.187 52.037 -0.025 0.000 0.768 106 A CB 0.306 19.294 19.000 -0.019 0.000 1.028 106 A HN 2.464 nan 8.150 nan 0.000 0.498 107 G N 1.605 110.390 108.800 -0.026 0.000 2.491 107 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 107 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 107 G C 1.886 176.777 174.900 -0.016 0.000 1.180 107 G CA 1.430 46.518 45.100 -0.021 0.000 0.774 107 G HN 0.817 nan 8.290 nan 0.000 0.562 108 S N -0.198 115.493 115.700 -0.015 0.000 2.356 108 S HA -0.192 4.279 4.470 0.002 0.000 0.223 108 S C 2.377 176.973 174.600 -0.008 0.000 1.032 108 S CA 1.996 60.189 58.200 -0.012 0.000 1.005 108 S CB -0.378 62.816 63.200 -0.011 0.000 0.867 108 S HN 0.581 nan 8.310 nan 0.000 0.449 109 Q N 0.167 119.965 119.800 -0.004 0.000 2.061 109 Q HA -0.210 4.132 4.340 0.002 0.000 0.204 109 Q C 2.299 178.302 176.000 0.006 0.000 0.984 109 Q CA 1.796 57.602 55.803 0.005 0.000 0.846 109 Q CB -0.214 28.531 28.738 0.011 0.000 0.902 109 Q HN 0.364 nan 8.270 nan 0.000 0.421 110 R N 0.307 120.808 120.500 0.001 0.000 2.092 110 R HA -0.029 4.312 4.340 0.002 0.000 0.231 110 R C 1.908 178.201 176.300 -0.011 0.000 1.119 110 R CA 1.688 57.788 56.100 0.000 0.000 0.970 110 R CB -0.925 29.373 30.300 -0.003 0.000 0.864 110 R HN 0.369 nan 8.270 nan 0.000 0.440 111 A N -0.557 122.253 122.820 -0.017 0.000 1.933 111 A HA -0.099 4.222 4.320 0.002 0.000 0.218 111 A C 2.232 179.797 177.584 -0.032 0.000 1.175 111 A CA 1.855 53.874 52.037 -0.029 0.000 0.628 111 A CB -0.647 18.336 19.000 -0.028 0.000 0.814 111 A HN 0.424 nan 8.150 nan 0.000 0.444 112 S N -0.307 115.383 115.700 -0.018 0.000 2.368 112 S HA -0.152 4.320 4.470 0.002 0.000 0.224 112 S C 1.823 176.414 174.600 -0.015 0.000 1.029 112 S CA 1.471 59.664 58.200 -0.012 0.000 0.988 112 S CB -0.293 62.906 63.200 -0.001 0.000 0.838 112 S HN 0.716 nan 8.310 nan 0.000 0.462 113 E N 0.194 120.391 120.200 -0.003 0.000 2.110 113 E HA -0.150 4.201 4.350 0.002 0.000 0.193 113 E C 2.198 178.788 176.600 -0.017 0.000 0.988 113 E CA 1.247 57.653 56.400 0.010 0.000 0.804 113 E CB -0.259 29.464 29.700 0.039 0.000 0.745 113 E HN 0.477 nan 8.360 nan 0.000 0.458 114 C N 0.324 119.600 119.300 -0.039 0.000 2.429 114 C HA -0.072 4.389 4.460 0.002 0.000 0.277 114 C C 2.639 177.544 174.990 -0.141 0.000 1.262 114 C CA 0.581 59.552 59.018 -0.079 0.000 1.733 114 C CB -0.767 26.923 27.740 -0.084 0.000 2.010 114 C HN 0.357 nan 8.230 nan 0.000 0.483 115 R N 0.866 121.285 120.500 -0.135 0.000 2.083 115 R HA -0.080 4.261 4.340 0.002 0.000 0.237 115 R C 2.152 178.341 176.300 -0.186 0.000 1.137 115 R CA 1.857 57.838 56.100 -0.197 0.000 0.951 115 R CB -0.422 29.825 30.300 -0.089 0.000 0.851 115 R HN 0.490 nan 8.270 nan 0.000 0.434 116 M N -0.547 118.995 119.600 -0.095 0.000 2.117 116 M HA -0.099 4.383 4.480 0.002 0.000 0.262 116 M C 2.329 178.373 176.300 -0.426 0.000 1.065 116 M CA 1.795 56.959 55.300 -0.226 0.000 1.114 116 M CB -0.332 32.131 32.600 -0.228 0.000 1.361 116 M HN 0.341 nan 8.290 nan 0.000 0.408 117 A N 0.563 123.285 122.820 -0.162 0.000 1.908 117 A HA -0.122 4.199 4.320 0.002 0.000 0.218 117 A C 2.375 179.948 177.584 -0.018 0.000 1.181 117 A CA 2.091 54.130 52.037 0.003 0.000 0.627 117 A CB -0.970 18.050 19.000 0.032 0.000 0.818 117 A HN 0.515 nan 8.150 nan 0.000 0.445 118 A N -1.367 121.357 122.820 -0.160 0.000 1.930 118 A HA 0.045 4.366 4.320 0.002 0.000 0.217 118 A C 1.914 179.497 177.584 -0.002 0.000 1.175 118 A CA 1.480 53.407 52.037 -0.183 0.000 0.627 118 A CB -0.685 18.017 19.000 -0.497 0.000 0.815 118 A HN 0.434 nan 8.150 nan 0.000 0.443 119 F N -1.140 118.765 119.950 -0.074 0.000 2.134 119 F HA -0.133 4.395 4.527 0.002 0.000 0.299 119 F C 2.202 178.018 175.800 0.026 0.000 1.097 119 F CA 1.172 59.131 58.000 -0.069 0.000 1.264 119 F CB -0.975 37.895 39.000 -0.218 0.000 1.001 119 F HN 0.298 nan 8.300 nan 0.000 0.479 120 Y N -0.267 120.176 120.300 0.239 0.000 2.274 120 Y HA -0.080 4.471 4.550 0.002 0.000 0.290 120 Y C 2.403 178.382 175.900 0.131 0.000 1.145 120 Y CA 0.420 58.606 58.100 0.144 0.000 1.203 120 Y CB -1.568 36.949 38.460 0.096 0.000 0.984 120 Y HN 0.026 nan 8.280 nan 0.000 0.533 121 A N -0.667 122.341 122.820 0.312 0.000 2.238 121 A HA 0.389 4.711 4.320 0.002 0.000 0.208 121 A C 2.050 179.724 177.584 0.149 0.000 1.177 121 A CA 0.921 53.117 52.037 0.265 0.000 0.804 121 A CB -0.974 18.264 19.000 0.397 0.000 0.823 121 A HN 0.620 nan 8.150 nan 0.000 0.482 122 G N -1.995 106.902 108.800 0.162 0.000 2.131 122 G HA2 -0.230 3.731 3.960 0.002 0.000 0.223 122 G HA3 -0.230 3.731 3.960 0.002 0.000 0.223 122 G C -0.057 174.805 174.900 -0.063 0.000 0.990 122 G CA -0.062 45.057 45.100 0.032 0.000 0.671 122 G HN 0.312 nan 8.290 nan 0.000 0.521 123 F N 2.156 122.106 119.950 0.001 0.000 2.429 123 F HA 0.474 5.003 4.527 0.002 0.000 0.348 123 F C -0.702 175.086 175.800 -0.020 0.000 1.109 123 F CA -1.669 56.299 58.000 -0.054 0.000 1.232 123 F CB 0.901 39.814 39.000 -0.146 0.000 1.157 123 F HN -0.061 nan 8.300 nan 0.000 0.564 124 P HA 0.069 nan 4.420 nan 0.000 0.276 124 P C 0.078 177.469 177.300 0.151 0.000 1.252 124 P CA -0.401 62.794 63.100 0.159 0.000 0.802 124 P CB 0.655 32.410 31.700 0.092 0.000 1.035 125 E N -0.322 120.046 120.200 0.281 0.000 2.333 125 E HA -0.164 4.187 4.350 0.002 0.000 0.198 125 E C 1.009 177.660 176.600 0.085 0.000 1.007 125 E CA 1.638 58.208 56.400 0.283 0.000 0.845 125 E CB -0.998 28.907 29.700 0.343 0.000 0.766 125 E HN 0.499 nan 8.360 nan 0.000 0.507 126 T N -0.939 113.650 114.554 0.058 0.000 3.035 126 T HA 0.038 4.389 4.350 0.002 0.000 0.268 126 T C 0.960 175.649 174.700 -0.019 0.000 1.109 126 T CA 0.230 62.343 62.100 0.020 0.000 1.119 126 T CB -0.150 68.732 68.868 0.024 0.000 0.900 126 T HN -0.009 nan 8.240 nan 0.000 0.503 127 V N 5.230 125.120 119.914 -0.040 0.000 2.408 127 V HA 0.349 4.470 4.120 0.002 0.000 0.267 127 V C -1.806 174.186 176.094 -0.170 0.000 1.047 127 V CA -1.991 60.256 62.300 -0.089 0.000 0.937 127 V CB 0.889 32.691 31.823 -0.035 0.000 0.999 127 V HN 0.378 nan 8.190 nan 0.000 0.472 128 P HA 0.560 nan 4.420 nan 0.000 0.280 128 P C -1.187 175.993 177.300 -0.200 0.000 1.272 128 P CA -0.417 62.589 63.100 -0.156 0.000 0.819 128 P CB 2.087 33.727 31.700 -0.101 0.000 1.122 129 V N 0.423 120.234 119.914 -0.172 0.000 2.971 129 V HA 0.653 4.774 4.120 0.002 0.000 0.309 129 V C 0.072 176.100 176.094 -0.111 0.000 1.130 129 V CA -0.713 61.482 62.300 -0.175 0.000 0.964 129 V CB 2.187 33.881 31.823 -0.215 0.000 1.029 129 V HN 0.820 nan 8.190 nan 0.000 0.427 130 R N 0.409 120.853 120.500 -0.093 0.000 2.781 130 R HA 0.876 5.217 4.340 0.002 0.000 0.269 130 R C -0.891 175.377 176.300 -0.054 0.000 1.025 130 R CA -0.668 55.398 56.100 -0.058 0.000 0.914 130 R CB 1.978 32.258 30.300 -0.033 0.000 1.236 130 R HN 0.717 nan 8.270 nan 0.000 0.465 131 T N -1.584 112.948 114.554 -0.037 0.000 2.942 131 T HA 0.727 5.078 4.350 0.002 0.000 0.289 131 T C -0.046 174.642 174.700 -0.020 0.000 1.044 131 T CA -0.497 61.584 62.100 -0.031 0.000 1.023 131 T CB 1.752 70.605 68.868 -0.026 0.000 1.123 131 T HN 0.877 nan 8.240 nan 0.000 0.512 132 V N -0.681 119.224 119.914 -0.015 0.000 2.925 132 V HA 0.810 4.931 4.120 0.002 0.000 0.311 132 V C -1.292 174.804 176.094 0.004 0.000 1.104 132 V CA -0.995 61.301 62.300 -0.006 0.000 0.954 132 V CB 2.004 33.820 31.823 -0.012 0.000 1.022 132 V HN 1.021 nan 8.190 nan 0.000 0.427 133 N N 2.492 121.200 118.700 0.013 0.000 2.549 133 N HA 0.434 5.175 4.740 0.002 0.000 0.281 133 N C -0.816 174.717 175.510 0.039 0.000 1.084 133 N CA -0.372 52.691 53.050 0.022 0.000 0.862 133 N CB 2.079 40.573 38.487 0.011 0.000 1.333 133 N HN 0.929 nan 8.380 nan 0.000 0.523 134 R N 3.315 123.849 120.500 0.057 0.000 2.989 134 R HA 0.132 4.473 4.340 0.002 0.000 0.340 134 R C 0.016 176.366 176.300 0.084 0.000 1.205 134 R CA -0.177 55.969 56.100 0.077 0.000 1.235 134 R CB -0.121 30.242 30.300 0.105 0.000 1.394 134 R HN 0.646 nan 8.270 nan 0.000 0.598 135 Q N -1.147 118.694 119.800 0.068 0.000 1.669 135 Q HA -0.350 3.991 4.340 0.002 0.000 0.383 135 Q C 1.275 177.326 176.000 0.086 0.000 0.879 135 Q CA 2.025 57.870 55.803 0.071 0.000 0.787 135 Q CB -1.525 27.264 28.738 0.085 0.000 3.896 135 Q HN 0.601 nan 8.270 nan 0.000 0.687 136 C N 0.868 120.240 119.300 0.119 0.000 2.401 136 C HA -0.109 4.353 4.460 0.002 0.000 0.286 136 C C 2.613 177.714 174.990 0.185 0.000 1.332 136 C CA 1.325 60.454 59.018 0.184 0.000 1.795 136 C CB -1.518 26.373 27.740 0.253 0.000 1.922 136 C HN 0.729 nan 8.230 nan 0.000 0.520 137 S N 0.079 115.870 115.700 0.151 0.000 2.556 137 S HA 0.037 4.508 4.470 0.002 0.000 0.216 137 S C 1.381 176.068 174.600 0.146 0.000 0.970 137 S CA 0.652 58.951 58.200 0.165 0.000 0.912 137 S CB -0.360 62.951 63.200 0.185 0.000 0.790 137 S HN 0.532 nan 8.310 nan 0.000 0.504 138 S N 2.033 117.797 115.700 0.107 0.000 2.374 138 S HA -0.061 4.410 4.470 0.002 0.000 0.227 138 S C 2.050 176.684 174.600 0.055 0.000 1.037 138 S CA 1.560 59.802 58.200 0.070 0.000 1.024 138 S CB -1.089 62.138 63.200 0.045 0.000 0.861 138 S HN 0.781 nan 8.310 nan 0.000 0.456 139 G N 1.047 109.888 108.800 0.068 0.000 2.422 139 G HA2 -0.124 3.838 3.960 0.002 0.000 0.218 139 G HA3 -0.124 3.838 3.960 0.002 0.000 0.218 139 G C 1.364 176.302 174.900 0.064 0.000 1.140 139 G CA 0.736 45.869 45.100 0.055 0.000 0.775 139 G HN 0.434 nan 8.290 nan 0.000 0.545 140 L N 0.064 121.353 121.223 0.109 0.000 2.131 140 L HA 0.157 4.498 4.340 0.002 0.000 0.206 140 L C 2.708 179.579 176.870 0.003 0.000 1.087 140 L CA 1.852 56.778 54.840 0.143 0.000 0.767 140 L CB -0.445 41.779 42.059 0.275 0.000 0.917 140 L HN 0.260 nan 8.230 nan 0.000 0.441 141 Q N 0.142 119.942 119.800 0.000 0.000 2.096 141 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 141 Q C 2.144 178.015 176.000 -0.215 0.000 0.982 141 Q CA 2.232 57.935 55.803 -0.166 0.000 0.850 141 Q CB -0.459 28.280 28.738 0.001 0.000 0.901 141 Q HN 0.593 nan 8.270 nan 0.000 0.422 142 A N -0.697 122.062 122.820 -0.102 0.000 1.902 142 A HA -0.145 4.177 4.320 0.002 0.000 0.217 142 A C 2.281 179.789 177.584 -0.126 0.000 1.181 142 A CA 1.700 53.681 52.037 -0.093 0.000 0.623 142 A CB -0.870 18.102 19.000 -0.046 0.000 0.818 142 A HN 0.280 nan 8.150 nan 0.000 0.443 143 V N -0.188 119.662 119.914 -0.106 0.000 2.343 143 V HA -0.247 3.875 4.120 0.002 0.000 0.247 143 V C 3.044 178.968 176.094 -0.283 0.000 1.051 143 V CA 1.961 64.200 62.300 -0.101 0.000 1.036 143 V CB -1.226 30.629 31.823 0.054 0.000 0.654 143 V HN 0.618 nan 8.190 nan 0.000 0.451 144 A N -0.198 122.363 122.820 -0.432 0.000 1.933 144 A HA -0.238 4.083 4.320 0.002 0.000 0.218 144 A C 1.940 179.204 177.584 -0.534 0.000 1.175 144 A CA 1.997 53.619 52.037 -0.692 0.000 0.628 144 A CB -0.598 17.557 19.000 -1.408 0.000 0.814 144 A HN 0.533 nan 8.150 nan 0.000 0.444 145 D N -0.460 119.712 120.400 -0.380 0.000 2.144 145 D HA -0.085 4.557 4.640 0.002 0.000 0.199 145 D C 1.972 178.138 176.300 -0.224 0.000 0.984 145 D CA 1.237 55.084 54.000 -0.256 0.000 0.834 145 D CB -0.245 40.462 40.800 -0.155 0.000 0.955 145 D HN 0.209 nan 8.370 nan 0.000 0.465 146 V N 0.913 120.717 119.914 -0.182 0.000 2.358 146 V HA -0.182 3.939 4.120 0.002 0.000 0.246 146 V C 2.419 178.379 176.094 -0.224 0.000 1.047 146 V CA 1.635 63.886 62.300 -0.082 0.000 1.035 146 V CB -0.706 31.110 31.823 -0.013 0.000 0.658 146 V HN 0.188 nan 8.190 nan 0.000 0.452 147 A N 0.113 122.686 122.820 -0.412 0.000 1.902 147 A HA -0.135 4.186 4.320 0.002 0.000 0.217 147 A C 2.424 179.743 177.584 -0.443 0.000 1.181 147 A CA 2.137 53.831 52.037 -0.573 0.000 0.623 147 A CB -0.768 17.401 19.000 -1.384 0.000 0.818 147 A HN 0.560 nan 8.150 nan 0.000 0.443 148 A N -0.199 122.367 122.820 -0.423 0.000 1.902 148 A HA 0.177 4.498 4.320 0.002 0.000 0.217 148 A C 2.502 179.801 177.584 -0.475 0.000 1.181 148 A CA 2.054 53.876 52.037 -0.359 0.000 0.623 148 A CB -1.003 17.814 19.000 -0.306 0.000 0.818 148 A HN 1.069 nan 8.150 nan 0.000 0.443 149 A N -0.137 122.353 122.820 -0.551 0.000 1.933 149 A HA -0.055 4.266 4.320 0.002 0.000 0.218 149 A C 2.105 179.258 177.584 -0.719 0.000 1.175 149 A CA 1.476 53.016 52.037 -0.829 0.000 0.628 149 A CB -0.570 17.957 19.000 -0.789 0.000 0.814 149 A HN 0.509 nan 8.150 nan 0.000 0.444 150 I N -0.727 119.542 120.570 -0.503 0.000 2.252 150 I HA -0.244 3.928 4.170 0.002 0.000 0.245 150 I C 2.378 178.368 176.117 -0.211 0.000 1.102 150 I CA 1.515 62.637 61.300 -0.297 0.000 1.385 150 I CB -0.284 37.636 38.000 -0.133 0.000 1.064 150 I HN 0.258 nan 8.210 nan 0.000 0.414 151 K N 0.916 121.183 120.400 -0.221 0.000 2.147 151 K HA -0.081 4.240 4.320 0.002 0.000 0.205 151 K C 1.938 178.439 176.600 -0.166 0.000 1.049 151 K CA 1.359 57.549 56.287 -0.162 0.000 0.936 151 K CB -0.159 32.255 32.500 -0.144 0.000 0.722 151 K HN 0.302 nan 8.250 nan 0.000 0.446 152 A N 0.183 122.845 122.820 -0.264 0.000 2.251 152 A HA 0.205 4.526 4.320 0.002 0.000 0.209 152 A C 1.352 178.923 177.584 -0.021 0.000 1.187 152 A CA 0.707 52.612 52.037 -0.220 0.000 0.823 152 A CB -0.244 18.429 19.000 -0.545 0.000 0.846 152 A HN 0.379 nan 8.150 nan 0.000 0.486 153 G N -1.727 107.048 108.800 -0.041 0.000 2.143 153 G HA2 -0.285 3.676 3.960 0.002 0.000 0.248 153 G HA3 -0.285 3.676 3.960 0.002 0.000 0.248 153 G C 0.473 175.476 174.900 0.172 0.000 0.991 153 G CA 0.459 45.592 45.100 0.055 0.000 0.689 153 G HN 0.300 nan 8.290 nan 0.000 0.522 154 F N -0.155 119.657 119.950 -0.231 0.000 2.186 154 F HA 0.258 4.786 4.527 0.002 0.000 0.299 154 F C 1.500 177.234 175.800 -0.109 0.000 1.090 154 F CA 1.086 58.953 58.000 -0.222 0.000 1.307 154 F CB -0.525 38.248 39.000 -0.378 0.000 1.019 154 F HN 0.620 nan 8.300 nan 0.000 0.489 155 Y N -4.472 115.935 120.300 0.178 0.000 2.779 155 Y HA 0.415 4.966 4.550 0.002 0.000 0.340 155 Y C -0.101 175.833 175.900 0.057 0.000 1.252 155 Y CA -1.858 56.295 58.100 0.088 0.000 1.072 155 Y CB -0.078 38.424 38.460 0.070 0.000 1.343 155 Y HN -0.305 nan 8.280 nan 0.000 0.450 156 D N 0.520 121.108 120.400 0.314 0.000 2.388 156 D HA 0.307 4.949 4.640 0.002 0.000 0.208 156 D C -0.136 176.284 176.300 0.200 0.000 1.035 156 D CA 0.961 55.074 54.000 0.188 0.000 0.875 156 D CB 1.051 41.925 40.800 0.122 0.000 0.984 156 D HN 0.493 nan 8.370 nan 0.000 0.508 157 I N 0.079 120.795 120.570 0.243 0.000 2.619 157 I HA 0.583 4.754 4.170 0.002 0.000 0.292 157 I C 0.046 176.210 176.117 0.077 0.000 1.100 157 I CA -0.796 60.588 61.300 0.141 0.000 1.043 157 I CB 2.630 40.674 38.000 0.072 0.000 1.239 157 I HN -0.178 nan 8.210 nan 0.000 0.420 158 G N 5.539 114.385 108.800 0.076 0.000 2.684 158 G HA2 0.781 4.743 3.960 0.002 0.000 0.290 158 G HA3 0.781 4.743 3.960 0.002 0.000 0.290 158 G C -1.605 173.288 174.900 -0.012 0.000 1.425 158 G CA -0.517 44.560 45.100 -0.038 0.000 0.822 158 G HN 0.425 nan 8.290 nan 0.000 0.482 159 I N 0.731 121.262 120.570 -0.066 0.000 2.436 159 I HA 0.534 4.705 4.170 0.002 0.000 0.289 159 I C 0.454 176.537 176.117 -0.056 0.000 1.010 159 I CA -0.773 60.498 61.300 -0.047 0.000 1.098 159 I CB 2.294 40.248 38.000 -0.077 0.000 1.266 159 I HN 0.591 nan 8.210 nan 0.000 0.434 160 G N 4.597 113.379 108.800 -0.031 0.000 2.417 160 G HA2 0.785 4.747 3.960 0.002 0.000 0.320 160 G HA3 0.785 4.747 3.960 0.002 0.000 0.320 160 G C -0.834 174.055 174.900 -0.019 0.000 1.204 160 G CA -0.270 44.808 45.100 -0.035 0.000 0.923 160 G HN 0.762 nan 8.290 nan 0.000 0.466 161 A N 1.195 124.000 122.820 -0.025 0.000 2.564 161 A HA 1.039 5.361 4.320 0.002 0.000 0.288 161 A C -0.133 177.448 177.584 -0.004 0.000 1.164 161 A CA -0.327 51.704 52.037 -0.010 0.000 0.712 161 A CB 1.830 20.816 19.000 -0.023 0.000 1.303 161 A HN 1.782 nan 8.150 nan 0.000 0.418 162 G N -1.087 107.717 108.800 0.007 0.000 2.706 162 G HA2 0.690 4.651 3.960 0.002 0.000 0.297 162 G HA3 0.690 4.651 3.960 0.002 0.000 0.297 162 G C -2.084 172.821 174.900 0.009 0.000 1.403 162 G CA -0.365 44.741 45.100 0.011 0.000 0.954 162 G HN 1.610 nan 8.290 nan 0.000 0.500 163 L N 0.318 121.543 121.223 0.003 0.000 2.526 163 L HA 0.912 5.253 4.340 0.002 0.000 0.263 163 L C -1.393 175.474 176.870 -0.005 0.000 0.943 163 L CA -0.701 54.140 54.840 0.002 0.000 0.859 163 L CB 2.442 44.503 42.059 0.004 0.000 1.313 163 L HN 0.589 nan 8.230 nan 0.000 0.406 164 E N 1.717 121.912 120.200 -0.010 0.000 2.304 164 E HA 0.607 4.959 4.350 0.002 0.000 0.277 164 E C -1.758 174.831 176.600 -0.019 0.000 0.898 164 E CA -0.216 56.171 56.400 -0.022 0.000 0.764 164 E CB 2.122 31.794 29.700 -0.047 0.000 1.216 164 E HN 0.465 nan 8.360 nan 0.000 0.419 165 S N 4.971 120.662 115.700 -0.015 0.000 2.516 165 S HA 0.277 4.748 4.470 0.002 0.000 0.268 165 S C 0.561 175.148 174.600 -0.022 0.000 1.251 165 S CA -0.415 57.775 58.200 -0.017 0.000 1.153 165 S CB 0.092 63.287 63.200 -0.008 0.000 1.009 165 S HN 0.709 nan 8.310 nan 0.000 0.479 166 M N 2.286 121.868 119.600 -0.030 0.000 2.557 166 M HA -0.022 4.459 4.480 0.002 0.000 0.259 166 M C 1.893 178.181 176.300 -0.021 0.000 1.086 166 M CA 0.817 56.100 55.300 -0.028 0.000 1.096 166 M CB -0.493 32.084 32.600 -0.038 0.000 1.424 166 M HN 0.536 nan 8.290 nan 0.000 0.488 167 T N 1.001 115.541 114.554 -0.024 0.000 2.708 167 T HA -0.093 4.258 4.350 0.002 0.000 0.266 167 T C 1.946 176.631 174.700 -0.025 0.000 1.037 167 T CA 1.729 63.814 62.100 -0.026 0.000 1.146 167 T CB -0.144 68.702 68.868 -0.037 0.000 0.865 167 T HN 0.529 nan 8.240 nan 0.000 0.435 168 A N 1.452 124.257 122.820 -0.025 0.000 1.970 168 A HA 0.127 4.448 4.320 0.002 0.000 0.216 168 A C 0.763 178.342 177.584 -0.008 0.000 1.170 168 A CA 0.495 52.520 52.037 -0.020 0.000 0.645 168 A CB -0.174 18.817 19.000 -0.015 0.000 0.816 168 A HN 0.581 nan 8.150 nan 0.000 0.447 169 N N 0.815 119.510 118.700 -0.007 0.000 2.483 169 N HA 0.421 5.162 4.740 0.002 0.000 0.267 169 N C -3.018 172.491 175.510 -0.001 0.000 0.998 169 N CA -1.392 51.656 53.050 -0.003 0.000 0.918 169 N CB 2.024 40.508 38.487 -0.005 0.000 1.215 169 N HN 0.166 nan 8.380 nan 0.000 0.500 170 P HA 0.101 nan 4.420 nan 0.000 0.273 170 P C -0.302 177.011 177.300 0.022 0.000 1.250 170 P CA -0.225 62.885 63.100 0.016 0.000 0.793 170 P CB 1.016 32.729 31.700 0.021 0.000 1.011 171 M N -0.522 119.103 119.600 0.041 0.000 2.560 171 M HA 0.255 4.736 4.480 0.002 0.000 0.297 171 M C 0.638 176.992 176.300 0.090 0.000 1.201 171 M CA -0.316 55.017 55.300 0.056 0.000 0.973 171 M CB 0.279 32.919 32.600 0.066 0.000 1.401 171 M HN 0.286 nan 8.290 nan 0.000 0.497 172 A N 0.671 123.541 122.820 0.084 0.000 2.351 172 A HA 0.144 4.465 4.320 0.002 0.000 0.257 172 A C -0.734 176.944 177.584 0.157 0.000 1.087 172 A CA -0.364 51.749 52.037 0.127 0.000 0.798 172 A CB 0.386 19.445 19.000 0.099 0.000 1.033 172 A HN 0.632 nan 8.150 nan 0.000 0.488 173 W N 1.506 122.821 121.300 0.025 0.000 2.238 173 W HA 0.354 5.015 4.660 0.002 0.000 0.321 173 W C -0.315 176.216 176.519 0.019 0.000 1.293 173 W CA 0.035 57.394 57.345 0.022 0.000 1.204 173 W CB 0.861 30.335 29.460 0.024 0.000 1.167 173 W HN 0.784 nan 8.180 nan 0.000 0.553 174 E N 3.986 124.065 120.200 -0.201 0.000 2.113 174 E HA 0.499 4.850 4.350 0.002 0.000 0.273 174 E C 0.243 176.831 176.600 -0.020 0.000 0.924 174 E CA 0.422 56.769 56.400 -0.087 0.000 0.764 174 E CB 0.678 30.288 29.700 -0.151 0.000 1.104 174 E HN 0.728 nan 8.360 nan 0.000 0.406 175 G N 2.984 111.853 108.800 0.116 0.000 2.698 175 G HA2 -0.162 3.800 3.960 0.002 0.000 0.225 175 G HA3 -0.162 3.800 3.960 0.002 0.000 0.225 175 G C -0.167 174.896 174.900 0.273 0.000 1.345 175 G CA -0.435 44.753 45.100 0.147 0.000 0.871 175 G HN 1.135 nan 8.290 nan 0.000 0.540 176 S N -1.554 114.269 115.700 0.205 0.000 2.645 176 S HA 0.692 5.163 4.470 0.002 0.000 0.266 176 S C 0.309 175.059 174.600 0.250 0.000 1.258 176 S CA -0.086 58.221 58.200 0.178 0.000 0.990 176 S CB 1.802 65.061 63.200 0.098 0.000 0.967 176 S HN 1.632 nan 8.310 nan 0.000 0.556 177 V N 2.617 122.582 119.914 0.086 0.000 2.509 177 V HA 0.280 4.401 4.120 0.002 0.000 0.284 177 V C 0.647 176.768 176.094 0.046 0.000 1.047 177 V CA -0.972 61.337 62.300 0.016 0.000 0.952 177 V CB 0.981 32.663 31.823 -0.235 0.000 0.988 177 V HN 0.963 nan 8.190 nan 0.000 0.469 178 N N 6.365 125.117 118.700 0.088 0.000 2.359 178 N HA 0.033 4.774 4.740 0.002 0.000 0.261 178 N C -1.639 173.882 175.510 0.018 0.000 1.267 178 N CA -1.170 51.917 53.050 0.061 0.000 0.864 178 N CB 1.421 39.956 38.487 0.079 0.000 1.063 178 N HN 0.310 nan 8.380 nan 0.000 0.474 179 P HA -0.128 nan 4.420 nan 0.000 0.223 179 P C 0.981 178.280 177.300 -0.002 0.000 1.144 179 P CA 1.100 64.200 63.100 -0.000 0.000 0.783 179 P CB 0.242 31.945 31.700 0.005 0.000 0.771 180 K N 0.019 120.423 120.400 0.008 0.000 2.288 180 K HA -0.051 4.271 4.320 0.002 0.000 0.201 180 K C 1.612 178.213 176.600 0.001 0.000 1.048 180 K CA 0.606 56.898 56.287 0.007 0.000 0.956 180 K CB -0.249 32.261 32.500 0.017 0.000 0.746 180 K HN -0.067 nan 8.250 nan 0.000 0.461 181 V N 2.975 122.886 119.914 -0.005 0.000 2.287 181 V HA -0.312 3.809 4.120 0.002 0.000 0.248 181 V C 2.275 178.353 176.094 -0.027 0.000 1.053 181 V CA 2.350 64.639 62.300 -0.017 0.000 1.027 181 V CB -0.591 31.203 31.823 -0.048 0.000 0.646 181 V HN 0.503 nan 8.190 nan 0.000 0.447 182 K N 1.148 121.528 120.400 -0.032 0.000 2.283 182 K HA -0.169 4.152 4.320 0.002 0.000 0.202 182 K C 1.853 178.440 176.600 -0.021 0.000 1.048 182 K CA 1.756 58.023 56.287 -0.032 0.000 0.948 182 K CB -0.769 31.711 32.500 -0.033 0.000 0.742 182 K HN 0.605 nan 8.250 nan 0.000 0.458 183 T N -1.383 113.163 114.554 -0.014 0.000 3.113 183 T HA 0.075 4.427 4.350 0.002 0.000 0.263 183 T C 0.767 175.463 174.700 -0.007 0.000 1.143 183 T CA 0.139 62.234 62.100 -0.009 0.000 1.090 183 T CB -0.125 68.740 68.868 -0.004 0.000 0.922 183 T HN 0.126 nan 8.240 nan 0.000 0.521 184 M N 0.750 120.345 119.600 -0.008 0.000 2.093 184 M HA 0.588 5.070 4.480 0.002 0.000 0.297 184 M C 1.252 177.546 176.300 -0.010 0.000 0.938 184 M CA -0.687 54.609 55.300 -0.005 0.000 0.920 184 M CB 2.066 34.666 32.600 0.001 0.000 1.517 184 M HN 0.154 nan 8.290 nan 0.000 0.427 185 A N 2.864 125.677 122.820 -0.011 0.000 1.892 185 A HA -0.217 4.105 4.320 0.002 0.000 0.218 185 A C 1.734 179.310 177.584 -0.013 0.000 1.188 185 A CA 1.930 53.958 52.037 -0.016 0.000 0.631 185 A CB -0.403 18.588 19.000 -0.016 0.000 0.822 185 A HN 0.908 nan 8.150 nan 0.000 0.447 186 Q N -0.873 118.923 119.800 -0.006 0.000 2.124 186 Q HA -0.061 4.281 4.340 0.002 0.000 0.202 186 Q C 2.418 178.420 176.000 0.003 0.000 0.977 186 Q CA 1.334 57.137 55.803 -0.001 0.000 0.850 186 Q CB -0.383 28.358 28.738 0.006 0.000 0.901 186 Q HN 0.710 nan 8.270 nan 0.000 0.429 187 A N 0.769 123.591 122.820 0.003 0.000 1.873 187 A HA -0.263 4.059 4.320 0.002 0.000 0.215 187 A C 2.057 179.633 177.584 -0.013 0.000 1.186 187 A CA 1.648 53.689 52.037 0.006 0.000 0.616 187 A CB -0.563 18.443 19.000 0.010 0.000 0.823 187 A HN 0.276 nan 8.150 nan 0.000 0.442 188 Q N 0.364 120.148 119.800 -0.027 0.000 2.124 188 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 188 Q C 1.141 177.112 176.000 -0.049 0.000 0.977 188 Q CA 2.100 57.874 55.803 -0.050 0.000 0.850 188 Q CB -0.422 28.288 28.738 -0.046 0.000 0.901 188 Q HN 0.586 nan 8.270 nan 0.000 0.429 189 D N -0.978 119.404 120.400 -0.031 0.000 2.309 189 D HA -0.119 4.523 4.640 0.002 0.000 0.212 189 D C 1.424 177.713 176.300 -0.019 0.000 0.968 189 D CA 0.859 54.842 54.000 -0.028 0.000 0.882 189 D CB -0.305 40.483 40.800 -0.020 0.000 0.918 189 D HN 0.353 nan 8.370 nan 0.000 0.503 190 C N 0.032 119.328 119.300 -0.007 0.000 2.448 190 C HA 0.024 4.485 4.460 0.002 0.000 0.280 190 C C 2.470 177.467 174.990 0.011 0.000 1.398 190 C CA 0.070 59.101 59.018 0.021 0.000 1.774 190 C CB -0.902 26.869 27.740 0.051 0.000 1.888 190 C HN 0.356 nan 8.230 nan 0.000 0.519 191 L N 0.065 121.258 121.223 -0.050 0.000 2.591 191 L HA 0.163 4.505 4.340 0.002 0.000 0.228 191 L C 0.628 177.464 176.870 -0.057 0.000 1.133 191 L CA 0.062 54.843 54.840 -0.099 0.000 0.880 191 L CB -0.305 41.617 42.059 -0.228 0.000 1.033 191 L HN 0.292 nan 8.230 nan 0.000 0.450 192 L N 1.547 122.745 121.223 -0.042 0.000 2.490 192 L HA 0.083 4.424 4.340 0.002 0.000 0.274 192 L C -1.775 175.070 176.870 -0.040 0.000 1.201 192 L CA -1.650 53.162 54.840 -0.047 0.000 0.869 192 L CB -0.127 41.895 42.059 -0.063 0.000 1.123 192 L HN -0.156 nan 8.230 nan 0.000 0.484 193 P HA -0.022 nan 4.420 nan 0.000 0.264 193 P C 0.745 177.920 177.300 -0.207 0.000 1.183 193 P CA -0.102 62.964 63.100 -0.056 0.000 0.763 193 P CB 0.475 32.175 31.700 0.000 0.000 0.807 194 M N 2.092 121.628 119.600 -0.106 0.000 2.144 194 M HA -0.129 4.352 4.480 0.002 0.000 0.260 194 M C 2.129 178.117 176.300 -0.520 0.000 1.067 194 M CA 2.241 57.493 55.300 -0.080 0.000 1.095 194 M CB -1.951 30.804 32.600 0.257 0.000 1.365 194 M HN 0.582 nan 8.290 nan 0.000 0.406 195 G N 0.780 109.019 108.800 -0.935 0.000 2.446 195 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 195 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 195 G C 1.507 175.694 174.900 -1.189 0.000 1.168 195 G CA 0.465 44.559 45.100 -1.677 0.000 0.771 195 G HN 0.324 nan 8.290 nan 0.000 0.551 196 I N 1.367 121.386 120.570 -0.918 0.000 2.264 196 I HA -0.134 4.038 4.170 0.002 0.000 0.248 196 I C 2.887 178.799 176.117 -0.342 0.000 1.111 196 I CA 1.475 62.528 61.300 -0.411 0.000 1.382 196 I CB -1.522 36.346 38.000 -0.220 0.000 1.060 196 I HN 0.108 nan 8.210 nan 0.000 0.418 197 T N 0.260 114.594 114.554 -0.368 0.000 2.759 197 T HA -0.191 4.161 4.350 0.002 0.000 0.269 197 T C 2.194 176.699 174.700 -0.325 0.000 1.042 197 T CA 1.979 63.916 62.100 -0.271 0.000 1.140 197 T CB -0.154 68.593 68.868 -0.202 0.000 0.864 197 T HN 0.338 nan 8.240 nan 0.000 0.455 198 S N 0.523 115.863 115.700 -0.599 0.000 2.343 198 S HA -0.154 4.317 4.470 0.002 0.000 0.219 198 S C 2.069 176.506 174.600 -0.272 0.000 1.033 198 S CA 1.261 59.119 58.200 -0.571 0.000 1.014 198 S CB -0.315 62.238 63.200 -1.078 0.000 0.915 198 S HN 0.459 nan 8.310 nan 0.000 0.435 199 E N 1.416 121.465 120.200 -0.252 0.000 2.097 199 E HA -0.170 4.181 4.350 0.002 0.000 0.196 199 E C 1.968 178.509 176.600 -0.099 0.000 1.000 199 E CA 1.227 57.553 56.400 -0.124 0.000 0.804 199 E CB -0.781 28.865 29.700 -0.090 0.000 0.740 199 E HN 0.512 nan 8.360 nan 0.000 0.454 200 N N 0.685 119.312 118.700 -0.122 0.000 2.069 200 N HA -0.127 4.614 4.740 0.002 0.000 0.191 200 N C 2.060 177.526 175.510 -0.073 0.000 1.031 200 N CA 0.942 53.933 53.050 -0.098 0.000 0.852 200 N CB -0.581 37.846 38.487 -0.099 0.000 1.018 200 N HN 0.009 nan 8.380 nan 0.000 0.423 201 V N 1.399 121.288 119.914 -0.042 0.000 2.343 201 V HA -0.206 3.915 4.120 0.002 0.000 0.247 201 V C 2.364 178.505 176.094 0.077 0.000 1.051 201 V CA 1.739 64.069 62.300 0.050 0.000 1.036 201 V CB -1.033 30.789 31.823 -0.002 0.000 0.654 201 V HN 0.318 nan 8.190 nan 0.000 0.451 202 A N -0.734 122.098 122.820 0.020 0.000 1.873 202 A HA -0.358 3.963 4.320 0.002 0.000 0.218 202 A C 2.268 179.862 177.584 0.017 0.000 1.193 202 A CA 2.510 54.569 52.037 0.037 0.000 0.629 202 A CB -0.639 18.371 19.000 0.016 0.000 0.826 202 A HN 0.598 nan 8.150 nan 0.000 0.447 203 Q N -0.648 119.132 119.800 -0.034 0.000 2.016 203 Q HA -0.193 4.148 4.340 0.002 0.000 0.200 203 Q C 2.225 178.144 176.000 -0.135 0.000 0.978 203 Q CA 1.859 57.623 55.803 -0.065 0.000 0.833 203 Q CB -0.183 28.510 28.738 -0.074 0.000 0.895 203 Q HN 0.665 nan 8.270 nan 0.000 0.427 204 K N -0.728 119.527 120.400 -0.241 0.000 2.152 204 K HA -0.145 4.176 4.320 0.002 0.000 0.206 204 K C 0.580 176.754 176.600 -0.709 0.000 1.048 204 K CA 1.245 57.210 56.287 -0.537 0.000 0.933 204 K CB 0.080 32.112 32.500 -0.779 0.000 0.721 204 K HN 0.198 nan 8.250 nan 0.000 0.447 205 F N 0.035 119.915 119.950 -0.116 0.000 2.683 205 F HA 0.277 4.805 4.527 0.002 0.000 0.306 205 F C -0.036 175.770 175.800 0.010 0.000 1.102 205 F CA -0.447 57.516 58.000 -0.062 0.000 1.244 205 F CB 0.782 39.681 39.000 -0.168 0.000 1.029 205 F HN -0.236 nan 8.300 nan 0.000 0.545 206 S N 2.028 117.785 115.700 0.095 0.000 3.667 206 S HA -0.135 4.336 4.470 0.002 0.000 0.405 206 S C -0.311 174.351 174.600 0.102 0.000 0.913 206 S CA 0.008 58.252 58.200 0.074 0.000 1.288 206 S CB -1.489 61.746 63.200 0.060 0.000 0.905 206 S HN 0.171 nan 8.310 nan 0.000 0.550 207 I N 2.973 123.605 120.570 0.103 0.000 2.306 207 I HA 0.208 4.379 4.170 0.002 0.000 0.288 207 I C 1.390 177.552 176.117 0.074 0.000 1.036 207 I CA -0.271 61.089 61.300 0.101 0.000 1.221 207 I CB 0.411 38.485 38.000 0.123 0.000 1.385 207 I HN 0.550 nan 8.210 nan 0.000 0.472 208 T N 2.710 117.302 114.554 0.064 0.000 2.903 208 T HA 0.051 4.402 4.350 0.002 0.000 0.314 208 T C 1.307 176.042 174.700 0.058 0.000 1.078 208 T CA -0.310 61.822 62.100 0.052 0.000 1.114 208 T CB 1.347 70.241 68.868 0.044 0.000 0.987 208 T HN 0.621 nan 8.240 nan 0.000 0.548 209 R N 1.269 121.800 120.500 0.052 0.000 2.105 209 R HA -0.169 4.173 4.340 0.002 0.000 0.239 209 R C 2.429 178.764 176.300 0.059 0.000 1.135 209 R CA 2.289 58.423 56.100 0.056 0.000 0.967 209 R CB -0.915 29.413 30.300 0.047 0.000 0.861 209 R HN 0.923 nan 8.270 nan 0.000 0.442 210 Q N 0.086 119.917 119.800 0.051 0.000 2.083 210 Q HA -0.147 4.194 4.340 0.002 0.000 0.198 210 Q C 1.744 177.779 176.000 0.059 0.000 0.969 210 Q CA 1.763 57.596 55.803 0.050 0.000 0.838 210 Q CB -0.040 28.722 28.738 0.040 0.000 0.900 210 Q HN 0.544 nan 8.270 nan 0.000 0.436 211 E N 0.171 120.407 120.200 0.060 0.000 2.114 211 E HA -0.277 4.075 4.350 0.002 0.000 0.199 211 E C 2.167 178.822 176.600 0.091 0.000 1.008 211 E CA 1.794 58.235 56.400 0.067 0.000 0.810 211 E CB -0.008 29.730 29.700 0.064 0.000 0.739 211 E HN 0.486 nan 8.360 nan 0.000 0.456 212 Q N 0.312 120.171 119.800 0.098 0.000 2.016 212 Q HA -0.168 4.174 4.340 0.002 0.000 0.200 212 Q C 1.862 177.933 176.000 0.119 0.000 0.978 212 Q CA 1.303 57.180 55.803 0.123 0.000 0.833 212 Q CB -0.011 28.800 28.738 0.122 0.000 0.895 212 Q HN 0.236 nan 8.270 nan 0.000 0.427 213 D N 0.395 120.852 120.400 0.096 0.000 2.182 213 D HA -0.184 4.457 4.640 0.002 0.000 0.201 213 D C 1.867 178.220 176.300 0.088 0.000 0.986 213 D CA 1.121 55.173 54.000 0.087 0.000 0.847 213 D CB -0.157 40.683 40.800 0.066 0.000 0.942 213 D HN 0.145 nan 8.370 nan 0.000 0.467 214 Q N 1.124 120.975 119.800 0.085 0.000 2.030 214 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 214 Q C 1.963 178.026 176.000 0.105 0.000 0.986 214 Q CA 2.260 58.112 55.803 0.083 0.000 0.843 214 Q CB -0.616 28.166 28.738 0.072 0.000 0.904 214 Q HN 0.169 nan 8.270 nan 0.000 0.420 215 A N 0.308 123.208 122.820 0.133 0.000 1.978 215 A HA -0.048 4.273 4.320 0.002 0.000 0.220 215 A C 2.292 179.955 177.584 0.132 0.000 1.170 215 A CA 1.966 54.109 52.037 0.177 0.000 0.636 215 A CB -1.156 18.012 19.000 0.280 0.000 0.810 215 A HN 0.569 nan 8.150 nan 0.000 0.448 216 A N -0.770 122.125 122.820 0.125 0.000 1.930 216 A HA 0.051 4.372 4.320 0.002 0.000 0.217 216 A C 2.224 179.929 177.584 0.200 0.000 1.175 216 A CA 1.600 53.722 52.037 0.142 0.000 0.627 216 A CB -0.805 18.288 19.000 0.156 0.000 0.815 216 A HN 0.345 nan 8.150 nan 0.000 0.443 217 V N -0.116 119.884 119.914 0.143 0.000 2.295 217 V HA -0.182 3.939 4.120 0.002 0.000 0.246 217 V C 2.801 178.970 176.094 0.125 0.000 1.049 217 V CA 2.064 64.439 62.300 0.124 0.000 1.024 217 V CB -1.250 30.619 31.823 0.077 0.000 0.648 217 V HN 0.609 nan 8.190 nan 0.000 0.447 218 G N -1.496 107.368 108.800 0.107 0.000 2.448 218 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 218 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 218 G C 1.916 176.864 174.900 0.080 0.000 1.127 218 G CA 1.301 46.457 45.100 0.095 0.000 0.766 218 G HN 0.502 nan 8.290 nan 0.000 0.552 219 S N -0.545 115.190 115.700 0.058 0.000 2.345 219 S HA -0.088 4.383 4.470 0.002 0.000 0.219 219 S C 2.157 176.742 174.600 -0.025 0.000 1.031 219 S CA 0.927 59.110 58.200 -0.027 0.000 0.984 219 S CB -0.483 62.636 63.200 -0.135 0.000 0.874 219 S HN 0.529 nan 8.310 nan 0.000 0.451 220 H N 0.877 119.957 119.070 0.017 0.000 2.387 220 H HA -0.044 4.513 4.556 0.002 0.000 0.299 220 H C 2.489 177.838 175.328 0.034 0.000 1.099 220 H CA 1.661 57.724 56.048 0.025 0.000 1.315 220 H CB -0.172 29.603 29.762 0.021 0.000 1.380 220 H HN 0.413 nan 8.280 nan 0.000 0.513 221 R N 1.450 122.039 120.500 0.149 0.000 2.061 221 R HA -0.105 4.236 4.340 0.002 0.000 0.230 221 R C 2.151 178.491 176.300 0.068 0.000 1.140 221 R CA 1.469 57.626 56.100 0.094 0.000 0.940 221 R CB 0.092 30.438 30.300 0.076 0.000 0.839 221 R HN 0.180 nan 8.270 nan 0.000 0.429 222 K N -0.562 119.873 120.400 0.059 0.000 2.147 222 K HA -0.062 4.260 4.320 0.002 0.000 0.205 222 K C 2.017 178.644 176.600 0.045 0.000 1.049 222 K CA 1.860 58.172 56.287 0.041 0.000 0.936 222 K CB -0.025 32.502 32.500 0.045 0.000 0.722 222 K HN 0.255 nan 8.250 nan 0.000 0.446 223 T N 1.054 115.654 114.554 0.077 0.000 2.777 223 T HA -0.120 4.231 4.350 0.002 0.000 0.266 223 T C 2.043 176.830 174.700 0.144 0.000 1.040 223 T CA 1.337 63.528 62.100 0.152 0.000 1.141 223 T CB -0.222 68.706 68.868 0.101 0.000 0.868 223 T HN 0.315 nan 8.240 nan 0.000 0.444 224 A N 1.504 124.384 122.820 0.099 0.000 1.902 224 A HA 0.174 4.496 4.320 0.002 0.000 0.217 224 A C 2.646 180.255 177.584 0.042 0.000 1.181 224 A CA 1.806 53.892 52.037 0.083 0.000 0.623 224 A CB -1.126 17.921 19.000 0.079 0.000 0.818 224 A HN 0.498 nan 8.150 nan 0.000 0.443 225 A N -0.004 122.828 122.820 0.019 0.000 1.877 225 A HA 0.122 4.443 4.320 0.002 0.000 0.216 225 A C 2.544 180.086 177.584 -0.071 0.000 1.186 225 A CA 2.302 54.330 52.037 -0.016 0.000 0.620 225 A CB -1.160 17.831 19.000 -0.013 0.000 0.822 225 A HN 1.107 nan 8.150 nan 0.000 0.443 226 A N -1.088 121.651 122.820 -0.135 0.000 1.908 226 A HA -0.121 4.200 4.320 0.002 0.000 0.218 226 A C 2.311 179.701 177.584 -0.325 0.000 1.181 226 A CA 2.422 54.249 52.037 -0.350 0.000 0.627 226 A CB -1.375 17.215 19.000 -0.683 0.000 0.818 226 A HN 0.447 nan 8.150 nan 0.000 0.445 227 T N 0.182 114.675 114.554 -0.103 0.000 2.746 227 T HA -0.026 4.325 4.350 0.002 0.000 0.267 227 T C 2.174 176.883 174.700 0.014 0.000 1.039 227 T CA 1.628 63.768 62.100 0.067 0.000 1.142 227 T CB -0.400 68.575 68.868 0.177 0.000 0.866 227 T HN 0.606 nan 8.240 nan 0.000 0.444 228 A N 1.141 123.958 122.820 -0.004 0.000 1.968 228 A HA 0.335 4.656 4.320 0.002 0.000 0.217 228 A C 2.401 179.971 177.584 -0.023 0.000 1.169 228 A CA 1.401 53.436 52.037 -0.004 0.000 0.638 228 A CB -0.699 18.301 19.000 0.000 0.000 0.812 228 A HN 0.487 nan 8.150 nan 0.000 0.446 229 A N -1.472 121.315 122.820 -0.054 0.000 2.238 229 A HA 0.408 4.729 4.320 0.002 0.000 0.208 229 A C 1.722 179.268 177.584 -0.064 0.000 1.177 229 A CA 1.104 53.105 52.037 -0.060 0.000 0.804 229 A CB -1.069 17.885 19.000 -0.078 0.000 0.823 229 A HN 1.837 nan 8.150 nan 0.000 0.482 230 G N -0.345 108.419 108.800 -0.060 0.000 2.179 230 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 230 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 230 G C 0.882 175.739 174.900 -0.072 0.000 1.010 230 G CA 0.607 45.684 45.100 -0.039 0.000 0.736 230 G HN 0.578 nan 8.290 nan 0.000 0.513 231 R N -1.234 119.155 120.500 -0.185 0.000 2.276 231 R HA 0.153 4.494 4.340 0.002 0.000 0.203 231 R C 1.292 177.465 176.300 -0.211 0.000 1.017 231 R CA 0.849 56.803 56.100 -0.244 0.000 1.010 231 R CB -0.116 29.964 30.300 -0.366 0.000 0.900 231 R HN 0.429 nan 8.270 nan 0.000 0.469 232 F N 0.234 120.174 119.950 -0.018 0.000 2.695 232 F HA 0.211 4.740 4.527 0.002 0.000 0.303 232 F C 1.693 177.465 175.800 -0.045 0.000 1.091 232 F CA -0.217 57.764 58.000 -0.031 0.000 1.300 232 F CB 0.153 39.142 39.000 -0.019 0.000 1.071 232 F HN -0.203 nan 8.300 nan 0.000 0.578 233 K N 0.260 120.724 120.400 0.107 0.000 2.057 233 K HA -0.146 4.175 4.320 0.002 0.000 0.206 233 K C 1.373 177.985 176.600 0.020 0.000 1.050 233 K CA 1.599 57.920 56.287 0.056 0.000 0.935 233 K CB -0.102 32.417 32.500 0.031 0.000 0.715 233 K HN 0.086 nan 8.250 nan 0.000 0.439 234 D N 0.667 121.055 120.400 -0.021 0.000 2.117 234 D HA -0.162 4.480 4.640 0.002 0.000 0.198 234 D C 1.870 178.074 176.300 -0.160 0.000 0.982 234 D CA 1.218 55.175 54.000 -0.073 0.000 0.828 234 D CB -0.038 40.705 40.800 -0.096 0.000 0.967 234 D HN 0.451 nan 8.370 nan 0.000 0.464 235 E N 0.368 120.394 120.200 -0.291 0.000 2.216 235 E HA -0.065 4.286 4.350 0.002 0.000 0.192 235 E C 0.745 177.399 176.600 0.090 0.000 0.988 235 E CA 0.251 56.521 56.400 -0.217 0.000 0.834 235 E CB 0.046 29.643 29.700 -0.172 0.000 0.772 235 E HN 0.208 nan 8.360 nan 0.000 0.479 236 I N 2.448 123.044 120.570 0.044 0.000 2.441 236 I HA 0.079 4.250 4.170 0.002 0.000 0.287 236 I C -0.009 176.101 176.117 -0.012 0.000 1.049 236 I CA -0.494 60.821 61.300 0.024 0.000 1.381 236 I CB 0.916 38.921 38.000 0.008 0.000 1.409 236 I HN 0.120 nan 8.210 nan 0.000 0.523 237 I N 8.587 129.136 120.570 -0.034 0.000 2.339 237 I HA 0.342 4.513 4.170 0.002 0.000 0.290 237 I C -2.230 173.856 176.117 -0.052 0.000 0.994 237 I CA -2.609 58.636 61.300 -0.093 0.000 1.191 237 I CB 0.973 38.895 38.000 -0.131 0.000 1.343 237 I HN 0.158 nan 8.210 nan 0.000 0.458 238 P HA 0.201 nan 4.420 nan 0.000 0.268 238 P C -0.566 176.718 177.300 -0.027 0.000 1.205 238 P CA -0.133 62.949 63.100 -0.031 0.000 0.771 238 P CB 0.688 32.371 31.700 -0.029 0.000 0.858 239 I N 2.944 123.504 120.570 -0.018 0.000 2.330 239 I HA 0.239 4.410 4.170 0.002 0.000 0.289 239 I C 0.586 176.697 176.117 -0.010 0.000 1.001 239 I CA -0.681 60.612 61.300 -0.011 0.000 1.193 239 I CB 0.776 38.773 38.000 -0.005 0.000 1.345 239 I HN 0.210 nan 8.210 nan 0.000 0.461 240 K N 4.472 124.866 120.400 -0.011 0.000 2.263 240 K HA 0.380 4.701 4.320 0.002 0.000 0.282 240 K C 0.324 176.919 176.600 -0.008 0.000 1.089 240 K CA -0.032 56.249 56.287 -0.011 0.000 0.907 240 K CB 1.279 33.770 32.500 -0.015 0.000 1.148 240 K HN 0.670 nan 8.250 nan 0.000 0.470 241 T N 1.577 116.127 114.554 -0.006 0.000 2.538 241 T HA 0.448 4.799 4.350 0.002 0.000 0.237 241 T C -1.573 173.125 174.700 -0.003 0.000 0.818 241 T CA -0.648 61.452 62.100 -0.001 0.000 1.193 241 T CB 0.797 69.666 68.868 0.001 0.000 1.497 241 T HN 0.613 nan 8.240 nan 0.000 0.503 242 K N 0.494 120.891 120.400 -0.005 0.000 2.508 242 K HA 0.721 5.042 4.320 0.002 0.000 0.260 242 K C -1.570 175.019 176.600 -0.018 0.000 0.949 242 K CA -0.979 55.303 56.287 -0.008 0.000 0.834 242 K CB 1.981 34.480 32.500 -0.002 0.000 1.365 242 K HN 0.619 nan 8.250 nan 0.000 0.437 243 I N 2.114 122.674 120.570 -0.016 0.000 2.433 243 I HA 0.376 4.547 4.170 0.002 0.000 0.292 243 I C -1.549 174.556 176.117 -0.019 0.000 1.001 243 I CA -1.051 60.237 61.300 -0.020 0.000 1.119 243 I CB 1.842 39.833 38.000 -0.016 0.000 1.289 243 I HN 0.482 nan 8.210 nan 0.000 0.438 244 V N 6.449 126.348 119.914 -0.024 0.000 2.417 244 V HA 0.280 4.401 4.120 0.002 0.000 0.291 244 V C -0.347 175.736 176.094 -0.018 0.000 1.024 244 V CA -0.589 61.698 62.300 -0.021 0.000 0.861 244 V CB 1.483 33.289 31.823 -0.029 0.000 0.985 244 V HN 0.660 nan 8.190 nan 0.000 0.436 245 D N 6.910 127.303 120.400 -0.013 0.000 2.336 245 D HA 0.239 4.881 4.640 0.002 0.000 0.249 245 D C -1.607 174.686 176.300 -0.011 0.000 1.213 245 D CA -1.967 52.027 54.000 -0.011 0.000 0.870 245 D CB 2.085 42.880 40.800 -0.008 0.000 1.076 245 D HN 0.199 nan 8.370 nan 0.000 0.483 246 P HA -0.110 nan 4.420 nan 0.000 0.218 246 P C 0.992 178.287 177.300 -0.008 0.000 1.148 246 P CA 1.217 64.311 63.100 -0.011 0.000 0.822 246 P CB 0.349 32.042 31.700 -0.011 0.000 0.784 247 K N -0.881 119.515 120.400 -0.006 0.000 2.057 247 K HA -0.071 4.251 4.320 0.002 0.000 0.206 247 K C 2.044 178.641 176.600 -0.004 0.000 1.050 247 K CA 2.072 58.357 56.287 -0.005 0.000 0.935 247 K CB -0.616 31.881 32.500 -0.004 0.000 0.715 247 K HN 0.317 nan 8.250 nan 0.000 0.439 248 T N -4.093 110.459 114.554 -0.004 0.000 3.042 248 T HA 0.185 4.537 4.350 0.002 0.000 0.245 248 T C 1.426 176.124 174.700 -0.003 0.000 1.029 248 T CA 0.588 62.687 62.100 -0.003 0.000 1.120 248 T CB 0.610 69.476 68.868 -0.003 0.000 0.917 248 T HN 0.299 nan 8.240 nan 0.000 0.467 249 G N 1.776 110.573 108.800 -0.004 0.000 2.131 249 G HA2 -0.139 3.822 3.960 0.002 0.000 0.223 249 G HA3 -0.139 3.822 3.960 0.002 0.000 0.223 249 G C -0.624 174.274 174.900 -0.003 0.000 0.990 249 G CA -0.062 45.036 45.100 -0.004 0.000 0.671 249 G HN 0.600 nan 8.290 nan 0.000 0.521 250 D N 1.035 121.433 120.400 -0.004 0.000 2.256 250 D HA 0.457 5.098 4.640 0.002 0.000 0.250 250 D C 0.534 176.832 176.300 -0.004 0.000 1.093 250 D CA 0.086 54.084 54.000 -0.003 0.000 0.882 250 D CB 1.125 41.923 40.800 -0.003 0.000 1.185 250 D HN 0.493 nan 8.370 nan 0.000 0.437 251 E N 1.102 121.301 120.200 -0.002 0.000 2.231 251 E HA 0.386 4.737 4.350 0.002 0.000 0.277 251 E C -0.070 176.528 176.600 -0.003 0.000 0.999 251 E CA -0.764 55.635 56.400 -0.003 0.000 0.827 251 E CB 1.639 31.340 29.700 0.002 0.000 1.101 251 E HN 0.334 nan 8.360 nan 0.000 0.393 252 K N 1.659 122.056 120.400 -0.005 0.000 2.501 252 K HA 0.500 4.822 4.320 0.002 0.000 0.252 252 K C -3.048 173.549 176.600 -0.006 0.000 0.934 252 K CA -2.229 54.055 56.287 -0.005 0.000 0.797 252 K CB 1.765 34.261 32.500 -0.005 0.000 1.270 252 K HN 0.050 nan 8.250 nan 0.000 0.431 253 P HA 0.006 nan 4.420 nan 0.000 0.266 253 P C -1.092 176.204 177.300 -0.007 0.000 1.195 253 P CA -0.505 62.591 63.100 -0.006 0.000 0.768 253 P CB 0.958 32.654 31.700 -0.007 0.000 0.838 254 V N 2.894 122.803 119.914 -0.008 0.000 3.120 254 V HA 0.469 4.590 4.120 0.002 0.000 0.303 254 V C -1.111 174.977 176.094 -0.009 0.000 1.238 254 V CA -0.345 61.950 62.300 -0.008 0.000 1.008 254 V CB 2.795 34.613 31.823 -0.009 0.000 1.064 254 V HN 0.434 nan 8.190 nan 0.000 0.434 255 T N 6.957 121.506 114.554 -0.008 0.000 2.791 255 T HA 0.553 4.905 4.350 0.002 0.000 0.288 255 T C -0.477 174.217 174.700 -0.009 0.000 0.999 255 T CA -0.222 61.873 62.100 -0.010 0.000 0.952 255 T CB 0.610 69.472 68.868 -0.010 0.000 0.938 255 T HN 0.446 nan 8.240 nan 0.000 0.444 256 I N 4.011 124.574 120.570 -0.010 0.000 2.325 256 I HA 0.267 4.439 4.170 0.002 0.000 0.291 256 I C 1.243 177.352 176.117 -0.012 0.000 1.019 256 I CA -0.189 61.104 61.300 -0.011 0.000 1.302 256 I CB 0.905 38.897 38.000 -0.013 0.000 1.401 256 I HN 0.765 nan 8.210 nan 0.000 0.485 257 S N 4.306 120.001 115.700 -0.008 0.000 2.728 257 S HA 0.322 4.794 4.470 0.002 0.000 0.257 257 S C 0.080 174.680 174.600 -0.001 0.000 1.060 257 S CA -0.277 57.919 58.200 -0.007 0.000 1.126 257 S CB 0.491 63.689 63.200 -0.003 0.000 1.099 257 S HN 0.296 nan 8.310 nan 0.000 0.617 258 V N 2.524 122.436 119.914 -0.002 0.000 2.925 258 V HA 0.427 4.548 4.120 0.002 0.000 0.311 258 V C -1.284 174.800 176.094 -0.016 0.000 1.104 258 V CA -1.063 61.240 62.300 0.005 0.000 0.954 258 V CB 1.951 33.789 31.823 0.025 0.000 1.022 258 V HN 0.277 nan 8.190 nan 0.000 0.427 259 D N 3.112 123.490 120.400 -0.038 0.000 2.458 259 D HA 0.098 4.739 4.640 0.002 0.000 0.243 259 D C 0.223 176.510 176.300 -0.021 0.000 1.146 259 D CA 0.213 54.176 54.000 -0.061 0.000 0.877 259 D CB 1.329 42.053 40.800 -0.128 0.000 1.176 259 D HN 0.851 nan 8.370 nan 0.000 0.461 260 D N 0.312 120.701 120.400 -0.019 0.000 2.402 260 D HA 0.071 4.712 4.640 0.002 0.000 0.216 260 D C 1.435 177.740 176.300 0.009 0.000 1.128 260 D CA -0.436 53.564 54.000 -0.000 0.000 0.833 260 D CB 0.017 40.815 40.800 -0.002 0.000 0.971 260 D HN 0.420 nan 8.370 nan 0.000 0.503 261 G N 0.318 109.120 108.800 0.003 0.000 2.887 261 G HA2 0.186 4.147 3.960 0.002 0.000 0.211 261 G HA3 0.186 4.147 3.960 0.002 0.000 0.211 261 G C 0.683 175.620 174.900 0.061 0.000 1.152 261 G CA -0.342 44.769 45.100 0.019 0.000 0.769 261 G HN 0.282 nan 8.290 nan 0.000 0.541 262 I N 1.238 121.844 120.570 0.059 0.000 2.648 262 I HA 0.220 4.392 4.170 0.002 0.000 0.284 262 I C 0.114 176.346 176.117 0.192 0.000 1.153 262 I CA -0.085 61.290 61.300 0.125 0.000 1.426 262 I CB 0.727 38.785 38.000 0.097 0.000 1.381 262 I HN -0.170 nan 8.210 nan 0.000 0.571 263 R N 6.479 127.193 120.500 0.357 0.000 2.494 263 R HA 0.278 4.619 4.340 0.002 0.000 0.284 263 R C -2.052 174.288 176.300 0.066 0.000 1.525 263 R CA -2.087 54.081 56.100 0.114 0.000 1.460 263 R CB 0.654 30.914 30.300 -0.066 0.000 1.134 263 R HN 0.344 nan 8.270 nan 0.000 0.592 264 P HA -0.150 nan 4.420 nan 0.000 0.217 264 P C 1.122 178.437 177.300 0.026 0.000 1.151 264 P CA 1.383 64.526 63.100 0.070 0.000 0.849 264 P CB 0.353 32.085 31.700 0.053 0.000 0.787 265 G N -1.890 106.905 108.800 -0.008 0.000 3.233 265 G HA2 -0.013 3.948 3.960 0.002 0.000 0.227 265 G HA3 -0.013 3.948 3.960 0.002 0.000 0.227 265 G C 0.094 174.962 174.900 -0.053 0.000 1.175 265 G CA -0.007 45.081 45.100 -0.020 0.000 0.781 265 G HN 0.160 nan 8.290 nan 0.000 0.542 266 T N 1.887 116.371 114.554 -0.115 0.000 2.831 266 T HA 0.317 4.668 4.350 0.002 0.000 0.291 266 T C 0.763 175.415 174.700 -0.079 0.000 0.981 266 T CA 0.388 62.386 62.100 -0.169 0.000 1.174 266 T CB 0.697 69.308 68.868 -0.429 0.000 0.929 266 T HN 0.378 nan 8.240 nan 0.000 0.532 267 S N 3.229 118.898 115.700 -0.052 0.000 2.593 267 S HA 0.426 4.898 4.470 0.002 0.000 0.297 267 S C 1.011 175.607 174.600 -0.007 0.000 1.112 267 S CA -1.074 57.114 58.200 -0.018 0.000 1.043 267 S CB 1.224 64.417 63.200 -0.012 0.000 1.054 267 S HN 0.443 nan 8.310 nan 0.000 0.516 268 L N 1.683 122.911 121.223 0.009 0.000 2.349 268 L HA 0.104 4.446 4.340 0.002 0.000 0.220 268 L C 2.194 179.073 176.870 0.016 0.000 1.130 268 L CA 2.143 56.995 54.840 0.019 0.000 0.791 268 L CB -1.030 41.044 42.059 0.025 0.000 0.918 268 L HN 0.964 nan 8.230 nan 0.000 0.444 269 A N -1.979 120.846 122.820 0.009 0.000 2.095 269 A HA 0.003 4.324 4.320 0.002 0.000 0.212 269 A C 1.857 179.443 177.584 0.003 0.000 1.162 269 A CA 0.678 52.719 52.037 0.008 0.000 0.753 269 A CB -0.305 18.699 19.000 0.006 0.000 0.840 269 A HN 0.381 nan 8.150 nan 0.000 0.468 270 D N 0.509 120.906 120.400 -0.005 0.000 2.117 270 D HA -0.103 4.539 4.640 0.002 0.000 0.197 270 D C 1.824 178.121 176.300 -0.004 0.000 0.987 270 D CA 1.084 55.077 54.000 -0.012 0.000 0.829 270 D CB -0.149 40.632 40.800 -0.032 0.000 0.961 270 D HN 0.451 nan 8.370 nan 0.000 0.460 271 L N 0.347 121.572 121.223 0.003 0.000 2.179 271 L HA 0.027 4.369 4.340 0.002 0.000 0.208 271 L C 2.444 179.330 176.870 0.027 0.000 1.096 271 L CA 0.620 55.472 54.840 0.020 0.000 0.779 271 L CB -0.292 41.786 42.059 0.032 0.000 0.922 271 L HN -0.062 nan 8.230 nan 0.000 0.443 272 A N 0.426 123.259 122.820 0.023 0.000 1.972 272 A HA -0.183 4.138 4.320 0.002 0.000 0.219 272 A C 2.152 179.748 177.584 0.020 0.000 1.169 272 A CA 1.406 53.458 52.037 0.024 0.000 0.635 272 A CB -0.279 18.733 19.000 0.020 0.000 0.810 272 A HN 0.344 nan 8.150 nan 0.000 0.446 273 K N -0.546 119.864 120.400 0.015 0.000 2.487 273 K HA 0.235 4.556 4.320 0.002 0.000 0.192 273 K C -0.330 176.279 176.600 0.014 0.000 1.027 273 K CA -0.087 56.207 56.287 0.012 0.000 1.054 273 K CB -0.094 32.410 32.500 0.007 0.000 0.824 273 K HN 0.414 nan 8.250 nan 0.000 0.510 274 L N 1.760 122.995 121.223 0.021 0.000 2.326 274 L HA 0.172 4.513 4.340 0.002 0.000 0.278 274 L C -0.073 176.813 176.870 0.027 0.000 1.092 274 L CA -0.471 54.383 54.840 0.024 0.000 0.810 274 L CB 0.823 42.902 42.059 0.035 0.000 1.153 274 L HN -0.103 nan 8.230 nan 0.000 0.439 275 K N 3.402 123.814 120.400 0.020 0.000 2.143 275 K HA 0.371 4.692 4.320 0.002 0.000 0.272 275 K C -2.348 174.265 176.600 0.022 0.000 1.001 275 K CA -1.575 54.722 56.287 0.017 0.000 0.915 275 K CB 0.718 33.220 32.500 0.004 0.000 1.047 275 K HN 0.248 nan 8.250 nan 0.000 0.458 276 P HA -0.070 nan 4.420 nan 0.000 0.265 276 P C 0.334 177.642 177.300 0.014 0.000 1.193 276 P CA -0.089 63.043 63.100 0.053 0.000 0.765 276 P CB 0.664 32.399 31.700 0.058 0.000 0.823 277 V N 2.382 122.301 119.914 0.008 0.000 2.488 277 V HA -0.139 3.982 4.120 0.002 0.000 0.246 277 V C 1.289 177.149 176.094 -0.391 0.000 1.046 277 V CA 1.813 63.969 62.300 -0.238 0.000 1.053 277 V CB -0.925 30.655 31.823 -0.404 0.000 0.679 277 V HN 0.518 nan 8.190 nan 0.000 0.458 278 F N -0.549 119.406 119.950 0.009 0.000 2.720 278 F HA 0.388 4.916 4.527 0.002 0.000 0.301 278 F C 1.197 176.990 175.800 -0.012 0.000 1.103 278 F CA -0.071 57.926 58.000 -0.005 0.000 1.291 278 F CB 0.386 39.373 39.000 -0.023 0.000 1.086 278 F HN -0.051 nan 8.300 nan 0.000 0.592 279 R N -0.598 119.979 120.500 0.129 0.000 2.739 279 R HA 0.322 4.663 4.340 0.002 0.000 0.271 279 R C 0.580 176.903 176.300 0.038 0.000 1.010 279 R CA -0.845 55.297 56.100 0.070 0.000 0.897 279 R CB 1.972 32.310 30.300 0.063 0.000 1.236 279 R HN -0.193 nan 8.270 nan 0.000 0.466 280 K N 0.717 121.130 120.400 0.023 0.000 2.076 280 K HA -0.090 4.231 4.320 0.002 0.000 0.204 280 K C 0.428 177.038 176.600 0.017 0.000 1.051 280 K CA 1.627 57.922 56.287 0.014 0.000 0.949 280 K CB 0.176 32.681 32.500 0.007 0.000 0.726 280 K HN 0.565 nan 8.250 nan 0.000 0.443 281 D N -0.348 120.062 120.400 0.017 0.000 2.395 281 D HA 0.054 4.696 4.640 0.002 0.000 0.226 281 D C 0.598 176.910 176.300 0.020 0.000 1.146 281 D CA -0.259 53.750 54.000 0.015 0.000 0.830 281 D CB -0.138 40.667 40.800 0.008 0.000 0.958 281 D HN 0.010 nan 8.370 nan 0.000 0.501 282 G N -0.165 108.654 108.800 0.032 0.000 2.588 282 G HA2 0.380 4.341 3.960 0.002 0.000 0.281 282 G HA3 0.380 4.341 3.960 0.002 0.000 0.281 282 G C 0.493 175.420 174.900 0.045 0.000 1.236 282 G CA -0.245 44.879 45.100 0.040 0.000 0.969 282 G HN 0.210 nan 8.290 nan 0.000 0.504 283 S N -2.076 113.654 115.700 0.051 0.000 3.009 283 S HA 0.261 4.732 4.470 0.002 0.000 0.254 283 S C 0.157 174.807 174.600 0.082 0.000 1.004 283 S CA -0.276 57.959 58.200 0.059 0.000 1.119 283 S CB 0.460 63.690 63.200 0.049 0.000 1.075 283 S HN 0.430 nan 8.310 nan 0.000 0.618 284 T N 3.303 117.917 114.554 0.100 0.000 2.771 284 T HA 0.674 5.025 4.350 0.002 0.000 0.281 284 T C -0.031 174.783 174.700 0.190 0.000 0.982 284 T CA -0.269 61.920 62.100 0.148 0.000 0.978 284 T CB 1.596 70.529 68.868 0.108 0.000 0.930 284 T HN 0.560 nan 8.240 nan 0.000 0.447 285 T N -0.639 114.029 114.554 0.190 0.000 2.888 285 T HA 0.710 5.062 4.350 0.002 0.000 0.288 285 T C 1.645 176.457 174.700 0.187 0.000 1.063 285 T CA -0.343 61.853 62.100 0.160 0.000 1.010 285 T CB 1.247 70.178 68.868 0.105 0.000 1.214 285 T HN 0.370 nan 8.240 nan 0.000 0.533 286 A N 0.337 123.240 122.820 0.138 0.000 1.986 286 A HA 0.131 4.452 4.320 0.002 0.000 0.220 286 A C 2.270 179.927 177.584 0.122 0.000 1.171 286 A CA 2.101 54.215 52.037 0.128 0.000 0.640 286 A CB -1.615 17.433 19.000 0.080 0.000 0.811 286 A HN 1.203 nan 8.150 nan 0.000 0.451 287 G N -1.297 107.570 108.800 0.112 0.000 2.572 287 G HA2 0.060 4.021 3.960 0.002 0.000 0.216 287 G HA3 0.060 4.021 3.960 0.002 0.000 0.216 287 G C 1.186 176.165 174.900 0.131 0.000 1.133 287 G CA 1.448 46.617 45.100 0.115 0.000 0.791 287 G HN 0.681 nan 8.290 nan 0.000 0.538 288 T N -1.612 113.030 114.554 0.148 0.000 3.214 288 T HA 0.486 4.837 4.350 0.002 0.000 0.264 288 T C 0.438 175.257 174.700 0.199 0.000 1.012 288 T CA -0.348 61.850 62.100 0.164 0.000 0.901 288 T CB 0.646 69.621 68.868 0.179 0.000 1.070 288 T HN 0.011 nan 8.240 nan 0.000 0.561 289 S N 1.791 117.579 115.700 0.147 0.000 2.600 289 S HA 0.681 5.153 4.470 0.002 0.000 0.300 289 S C 0.123 174.658 174.600 -0.107 0.000 1.087 289 S CA -0.943 57.264 58.200 0.011 0.000 0.965 289 S CB 1.769 65.069 63.200 0.167 0.000 1.089 289 S HN 0.618 nan 8.310 nan 0.000 0.496 290 S N 1.487 117.026 115.700 -0.268 0.000 2.569 290 S HA 0.150 4.622 4.470 0.002 0.000 0.274 290 S C -0.244 174.322 174.600 -0.056 0.000 1.353 290 S CA -0.442 57.663 58.200 -0.158 0.000 1.023 290 S CB -0.107 63.004 63.200 -0.148 0.000 0.876 290 S HN 0.667 nan 8.310 nan 0.000 0.540 291 Q N 0.567 120.352 119.800 -0.024 0.000 2.259 291 Q HA 0.431 4.772 4.340 0.002 0.000 0.246 291 Q C -0.633 175.372 176.000 0.008 0.000 0.920 291 Q CA -0.919 54.885 55.803 0.003 0.000 0.895 291 Q CB 1.241 29.979 28.738 0.000 0.000 1.220 291 Q HN 0.603 nan 8.270 nan 0.000 0.439 292 V N 2.164 122.082 119.914 0.007 0.000 2.521 292 V HA 0.159 4.280 4.120 0.002 0.000 0.286 292 V C -0.060 176.025 176.094 -0.015 0.000 1.034 292 V CA 0.254 62.550 62.300 -0.008 0.000 1.045 292 V CB 0.615 32.439 31.823 0.002 0.000 0.974 292 V HN 0.728 nan 8.190 nan 0.000 0.480 293 S N 2.828 118.509 115.700 -0.030 0.000 2.651 293 S HA 0.564 5.035 4.470 0.002 0.000 0.279 293 S C -1.409 173.170 174.600 -0.035 0.000 1.148 293 S CA -0.982 57.201 58.200 -0.029 0.000 0.837 293 S CB 2.021 65.207 63.200 -0.025 0.000 1.138 293 S HN 0.770 nan 8.310 nan 0.000 0.478 294 D N 0.282 120.664 120.400 -0.030 0.000 2.248 294 D HA 0.780 5.422 4.640 0.002 0.000 0.246 294 D C 0.198 176.483 176.300 -0.024 0.000 1.027 294 D CA -0.072 53.912 54.000 -0.027 0.000 0.853 294 D CB 1.780 42.566 40.800 -0.024 0.000 1.243 294 D HN 0.815 nan 8.370 nan 0.000 0.462 295 G N -0.724 108.065 108.800 -0.018 0.000 2.322 295 G HA2 0.629 4.590 3.960 0.002 0.000 0.295 295 G HA3 0.629 4.590 3.960 0.002 0.000 0.295 295 G C -2.004 172.894 174.900 -0.002 0.000 1.369 295 G CA -0.224 44.868 45.100 -0.014 0.000 0.821 295 G HN 0.637 nan 8.290 nan 0.000 0.536 296 A N -1.451 121.371 122.820 0.004 0.000 2.594 296 A HA 1.013 5.334 4.320 0.002 0.000 0.295 296 A C -0.137 177.462 177.584 0.025 0.000 1.071 296 A CA 0.239 52.285 52.037 0.016 0.000 0.685 296 A CB 1.692 20.706 19.000 0.022 0.000 1.285 296 A HN 2.322 nan 8.150 nan 0.000 0.405 297 G N -0.762 108.058 108.800 0.032 0.000 2.574 297 G HA2 0.923 4.884 3.960 0.002 0.000 0.299 297 G HA3 0.923 4.884 3.960 0.002 0.000 0.299 297 G C -0.758 174.172 174.900 0.050 0.000 1.298 297 G CA -0.044 45.084 45.100 0.047 0.000 0.952 297 G HN 2.072 nan 8.290 nan 0.000 0.477 298 A N -0.189 122.673 122.820 0.070 0.000 2.566 298 A HA 0.744 5.065 4.320 0.002 0.000 0.297 298 A C -1.458 176.161 177.584 0.058 0.000 1.059 298 A CA -0.478 51.595 52.037 0.061 0.000 0.691 298 A CB 1.850 20.896 19.000 0.078 0.000 1.282 298 A HN 1.398 nan 8.150 nan 0.000 0.401 299 V N 2.143 122.076 119.914 0.031 0.000 2.588 299 V HA 0.536 4.657 4.120 0.002 0.000 0.304 299 V C -0.881 175.227 176.094 0.023 0.000 1.042 299 V CA -0.532 61.774 62.300 0.010 0.000 0.877 299 V CB 1.563 33.387 31.823 0.001 0.000 0.996 299 V HN 0.874 nan 8.190 nan 0.000 0.425 300 L N 6.468 127.706 121.223 0.025 0.000 2.257 300 L HA 0.701 5.043 4.340 0.002 0.000 0.290 300 L C -0.853 176.038 176.870 0.035 0.000 1.044 300 L CA 0.250 55.116 54.840 0.043 0.000 0.810 300 L CB 0.824 42.923 42.059 0.068 0.000 1.193 300 L HN 0.540 nan 8.230 nan 0.000 0.425 301 L N 6.540 127.789 121.223 0.042 0.000 2.342 301 L HA 0.801 5.142 4.340 0.002 0.000 0.271 301 L C -0.107 176.801 176.870 0.063 0.000 1.008 301 L CA -0.300 54.570 54.840 0.049 0.000 0.818 301 L CB 1.902 43.979 42.059 0.031 0.000 1.296 301 L HN 0.780 nan 8.230 nan 0.000 0.427 302 M N -1.008 118.631 119.600 0.065 0.000 2.833 302 M HA 0.548 5.029 4.480 0.002 0.000 0.270 302 M C -1.560 174.781 176.300 0.068 0.000 1.209 302 M CA -1.095 54.249 55.300 0.073 0.000 0.826 302 M CB 1.853 34.495 32.600 0.069 0.000 1.657 302 M HN 0.212 nan 8.290 nan 0.000 0.492 303 K N 1.010 121.452 120.400 0.070 0.000 2.436 303 K HA 0.149 4.470 4.320 0.002 0.000 0.275 303 K C 0.811 177.456 176.600 0.076 0.000 0.999 303 K CA -0.132 56.198 56.287 0.073 0.000 0.980 303 K CB 0.939 33.484 32.500 0.074 0.000 0.919 303 K HN 0.645 nan 8.250 nan 0.000 0.484 304 R N 1.709 122.262 120.500 0.088 0.000 2.096 304 R HA -0.219 4.122 4.340 0.002 0.000 0.240 304 R C 2.003 178.343 176.300 0.066 0.000 1.139 304 R CA 2.432 58.580 56.100 0.081 0.000 0.952 304 R CB -0.288 30.071 30.300 0.099 0.000 0.854 304 R HN 0.824 nan 8.270 nan 0.000 0.436 305 S N 0.146 115.890 115.700 0.073 0.000 2.419 305 S HA -0.139 4.332 4.470 0.002 0.000 0.235 305 S C 1.979 176.607 174.600 0.046 0.000 1.019 305 S CA 1.397 59.630 58.200 0.054 0.000 0.982 305 S CB -0.440 62.796 63.200 0.060 0.000 0.789 305 S HN 0.433 nan 8.310 nan 0.000 0.490 306 I N 1.646 122.247 120.570 0.052 0.000 2.480 306 I HA 0.047 4.218 4.170 0.002 0.000 0.251 306 I C 3.026 179.167 176.117 0.040 0.000 1.124 306 I CA 0.806 62.133 61.300 0.046 0.000 1.444 306 I CB -0.720 37.312 38.000 0.054 0.000 1.098 306 I HN 0.398 nan 8.210 nan 0.000 0.428 307 A N 1.494 124.339 122.820 0.042 0.000 1.933 307 A HA -0.129 4.192 4.320 0.002 0.000 0.218 307 A C 2.313 179.914 177.584 0.027 0.000 1.175 307 A CA 1.330 53.388 52.037 0.034 0.000 0.628 307 A CB -0.712 18.310 19.000 0.036 0.000 0.814 307 A HN 0.344 nan 8.150 nan 0.000 0.444 308 L N -1.070 120.170 121.223 0.028 0.000 2.005 308 L HA -0.238 4.104 4.340 0.002 0.000 0.207 308 L C 2.897 179.777 176.870 0.018 0.000 1.072 308 L CA 1.842 56.694 54.840 0.020 0.000 0.744 308 L CB -0.614 41.456 42.059 0.019 0.000 0.895 308 L HN 0.566 nan 8.230 nan 0.000 0.433 309 Q N 0.690 120.503 119.800 0.020 0.000 2.152 309 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 309 Q C 1.805 177.815 176.000 0.017 0.000 0.985 309 Q CA 1.715 57.529 55.803 0.018 0.000 0.863 309 Q CB 0.119 28.870 28.738 0.022 0.000 0.904 309 Q HN 0.425 nan 8.270 nan 0.000 0.422 310 K N -1.040 119.372 120.400 0.020 0.000 2.444 310 K HA 0.109 4.430 4.320 0.002 0.000 0.193 310 K C 0.652 177.262 176.600 0.016 0.000 1.024 310 K CA 0.428 56.726 56.287 0.018 0.000 1.077 310 K CB 0.428 32.941 32.500 0.022 0.000 0.833 310 K HN 0.401 nan 8.250 nan 0.000 0.517 311 G N 2.268 111.077 108.800 0.015 0.000 2.305 311 G HA2 -0.266 3.695 3.960 0.002 0.000 0.287 311 G HA3 -0.266 3.695 3.960 0.002 0.000 0.287 311 G C -0.182 174.727 174.900 0.014 0.000 1.036 311 G CA 0.006 45.114 45.100 0.013 0.000 0.887 311 G HN 0.184 nan 8.290 nan 0.000 0.505 312 L N 0.409 121.642 121.223 0.017 0.000 2.292 312 L HA 0.395 4.737 4.340 0.002 0.000 0.284 312 L C -1.595 175.283 176.870 0.012 0.000 1.065 312 L CA -2.205 52.645 54.840 0.017 0.000 0.806 312 L CB 1.153 43.226 42.059 0.022 0.000 1.175 312 L HN -0.068 nan 8.230 nan 0.000 0.431 313 P HA 0.119 nan 4.420 nan 0.000 0.268 313 P C -0.579 176.717 177.300 -0.007 0.000 1.205 313 P CA 0.104 63.204 63.100 0.000 0.000 0.771 313 P CB 0.503 32.203 31.700 -0.001 0.000 0.858 314 I N 3.496 124.060 120.570 -0.011 0.000 2.304 314 I HA 0.054 4.225 4.170 0.002 0.000 0.291 314 I C 1.488 177.580 176.117 -0.042 0.000 1.018 314 I CA -0.430 60.862 61.300 -0.014 0.000 1.260 314 I CB 1.187 39.189 38.000 0.003 0.000 1.390 314 I HN 0.331 nan 8.210 nan 0.000 0.475 315 L N 6.787 127.968 121.223 -0.070 0.000 2.109 315 L HA 0.334 4.676 4.340 0.002 0.000 0.207 315 L C 0.802 177.604 176.870 -0.114 0.000 1.086 315 L CA 1.260 56.020 54.840 -0.133 0.000 0.760 315 L CB -0.197 41.727 42.059 -0.226 0.000 0.910 315 L HN 0.657 nan 8.230 nan 0.000 0.437 316 G N -2.333 106.434 108.800 -0.055 0.000 2.608 316 G HA2 0.525 4.487 3.960 0.002 0.000 0.291 316 G HA3 0.525 4.487 3.960 0.002 0.000 0.291 316 G C -2.060 172.897 174.900 0.096 0.000 1.425 316 G CA -0.240 44.862 45.100 0.004 0.000 0.787 316 G HN -0.129 nan 8.290 nan 0.000 0.484 317 V N 0.747 120.761 119.914 0.167 0.000 2.483 317 V HA 0.463 4.585 4.120 0.002 0.000 0.297 317 V C -0.617 175.649 176.094 0.287 0.000 1.027 317 V CA -0.713 61.702 62.300 0.193 0.000 0.855 317 V CB 1.425 33.316 31.823 0.113 0.000 0.995 317 V HN 0.744 nan 8.190 nan 0.000 0.424 318 F N 5.694 125.738 119.950 0.156 0.000 2.495 318 F HA 0.394 4.922 4.527 0.002 0.000 0.365 318 F C 1.138 176.903 175.800 -0.057 0.000 1.090 318 F CA 0.357 58.363 58.000 0.011 0.000 1.235 318 F CB 0.615 39.618 39.000 0.006 0.000 1.119 318 F HN 0.432 nan 8.300 nan 0.000 0.562 319 R N 2.158 122.111 120.500 -0.912 0.000 2.107 319 R HA 0.235 4.576 4.340 0.002 0.000 0.195 319 R C 0.094 175.889 176.300 -0.841 0.000 1.214 319 R CA 1.229 56.959 56.100 -0.618 0.000 1.129 319 R CB -0.417 29.686 30.300 -0.328 0.000 1.045 319 R HN 0.744 nan 8.270 nan 0.000 0.489 320 T N -2.300 111.634 114.554 -1.034 0.000 2.843 320 T HA 0.638 4.990 4.350 0.002 0.000 0.302 320 T C -1.112 173.368 174.700 -0.366 0.000 1.232 320 T CA -0.704 61.055 62.100 -0.568 0.000 1.009 320 T CB 2.135 70.827 68.868 -0.294 0.000 1.254 320 T HN 0.007 nan 8.240 nan 0.000 0.504 321 F N 0.758 120.635 119.950 -0.121 0.000 2.591 321 F HA 0.792 5.320 4.527 0.002 0.000 0.309 321 F C -1.324 174.475 175.800 -0.001 0.000 1.098 321 F CA -0.600 57.405 58.000 0.009 0.000 0.937 321 F CB 1.768 40.904 39.000 0.227 0.000 1.250 321 F HN 1.113 nan 8.300 nan 0.000 0.447 322 A N 3.733 126.022 122.820 -0.885 0.000 2.422 322 A HA 0.931 5.252 4.320 0.002 0.000 0.302 322 A C -1.767 175.282 177.584 -0.891 0.000 1.041 322 A CA -0.257 51.390 52.037 -0.649 0.000 0.708 322 A CB 1.269 20.076 19.000 -0.322 0.000 1.257 322 A HN 1.546 nan 8.150 nan 0.000 0.414 323 A N 1.534 124.063 122.820 -0.484 0.000 2.353 323 A HA 0.759 5.081 4.320 0.002 0.000 0.299 323 A C -0.360 177.164 177.584 -0.100 0.000 1.089 323 A CA -0.121 51.771 52.037 -0.243 0.000 0.736 323 A CB 0.939 19.925 19.000 -0.022 0.000 1.195 323 A HN 2.248 nan 8.150 nan 0.000 0.447 324 V N -0.120 119.752 119.914 -0.070 0.000 3.040 324 V HA 1.006 5.127 4.120 0.002 0.000 0.312 324 V C 0.265 176.355 176.094 -0.006 0.000 1.115 324 V CA -0.280 61.999 62.300 -0.035 0.000 0.998 324 V CB 1.502 33.298 31.823 -0.044 0.000 1.042 324 V HN 1.368 nan 8.190 nan 0.000 0.433 325 G N 0.481 109.284 108.800 0.005 0.000 2.389 325 G HA2 0.710 4.671 3.960 0.002 0.000 0.317 325 G HA3 0.710 4.671 3.960 0.002 0.000 0.317 325 G C -0.471 174.439 174.900 0.017 0.000 1.137 325 G CA -0.072 45.038 45.100 0.017 0.000 0.870 325 G HN 1.877 nan 8.290 nan 0.000 0.496 326 V N -0.821 119.108 119.914 0.025 0.000 3.167 326 V HA 0.825 4.947 4.120 0.002 0.000 0.310 326 V C -2.845 173.266 176.094 0.029 0.000 1.207 326 V CA -2.801 59.516 62.300 0.029 0.000 1.059 326 V CB 1.760 33.604 31.823 0.035 0.000 1.079 326 V HN 0.523 nan 8.190 nan 0.000 0.446 327 P HA 0.330 nan 4.420 nan 0.000 0.267 327 P C -2.344 174.968 177.300 0.020 0.000 1.209 327 P CA -1.155 61.958 63.100 0.021 0.000 0.763 327 P CB 0.288 32.000 31.700 0.019 0.000 0.816 328 P HA -0.212 nan 4.420 nan 0.000 0.217 328 P C 1.399 178.699 177.300 0.000 0.000 1.148 328 P CA 1.660 64.770 63.100 0.016 0.000 0.828 328 P CB -0.225 31.483 31.700 0.014 0.000 0.783 329 S N -0.376 115.317 115.700 -0.011 0.000 2.447 329 S HA -0.086 4.385 4.470 0.002 0.000 0.233 329 S C 1.283 175.861 174.600 -0.036 0.000 1.006 329 S CA 0.833 59.014 58.200 -0.032 0.000 0.957 329 S CB -1.151 62.027 63.200 -0.038 0.000 0.773 329 S HN 0.334 nan 8.310 nan 0.000 0.507 330 I N -1.266 119.298 120.570 -0.010 0.000 2.944 330 I HA 0.431 4.602 4.170 0.002 0.000 0.334 330 I C 0.974 177.104 176.117 0.021 0.000 1.420 330 I CA -0.895 60.407 61.300 0.002 0.000 0.856 330 I CB 0.413 38.437 38.000 0.040 0.000 2.091 330 I HN 0.076 nan 8.210 nan 0.000 0.571 331 M N 0.348 119.962 119.600 0.023 0.000 2.260 331 M HA 0.103 4.585 4.480 0.002 0.000 0.261 331 M C 1.863 178.204 176.300 0.067 0.000 1.066 331 M CA 2.158 57.488 55.300 0.049 0.000 1.082 331 M CB -1.438 31.198 32.600 0.061 0.000 1.388 331 M HN 0.313 nan 8.290 nan 0.000 0.419 332 G N 2.036 110.878 108.800 0.070 0.000 2.485 332 G HA2 -0.182 3.779 3.960 0.002 0.000 0.221 332 G HA3 -0.182 3.779 3.960 0.002 0.000 0.221 332 G C 1.500 176.454 174.900 0.091 0.000 1.115 332 G CA 1.180 46.340 45.100 0.101 0.000 0.751 332 G HN 0.875 nan 8.290 nan 0.000 0.567 333 I N -0.866 119.737 120.570 0.054 0.000 3.334 333 I HA 0.261 4.432 4.170 0.002 0.000 0.282 333 I C 2.182 178.340 176.117 0.069 0.000 1.313 333 I CA 0.524 61.873 61.300 0.081 0.000 1.396 333 I CB -0.430 37.590 38.000 0.034 0.000 1.054 333 I HN -0.009 nan 8.210 nan 0.000 0.495 334 G N 2.821 111.657 108.800 0.061 0.000 2.599 334 G HA2 -0.230 3.732 3.960 0.002 0.000 0.219 334 G HA3 -0.230 3.732 3.960 0.002 0.000 0.219 334 G C -0.460 174.454 174.900 0.024 0.000 1.193 334 G CA 1.353 46.479 45.100 0.044 0.000 0.778 334 G HN 0.414 nan 8.290 nan 0.000 0.589 335 P HA -0.001 nan 4.420 nan 0.000 0.218 335 P C 2.095 179.377 177.300 -0.031 0.000 1.149 335 P CA 1.799 64.904 63.100 0.008 0.000 0.817 335 P CB -0.190 31.522 31.700 0.019 0.000 0.785 336 A N -0.841 121.954 122.820 -0.043 0.000 2.019 336 A HA -0.133 4.188 4.320 0.002 0.000 0.219 336 A C 2.125 179.676 177.584 -0.055 0.000 1.164 336 A CA 1.838 53.821 52.037 -0.089 0.000 0.644 336 A CB -1.408 17.539 19.000 -0.090 0.000 0.805 336 A HN 0.104 nan 8.150 nan 0.000 0.449 337 V N -1.463 118.436 119.914 -0.026 0.000 2.795 337 V HA 0.077 4.198 4.120 0.002 0.000 0.243 337 V C 2.802 178.870 176.094 -0.044 0.000 1.069 337 V CA 1.145 63.430 62.300 -0.026 0.000 1.089 337 V CB -0.727 31.091 31.823 -0.009 0.000 0.756 337 V HN 0.519 nan 8.190 nan 0.000 0.471 338 A N 0.402 123.194 122.820 -0.047 0.000 1.872 338 A HA -0.070 4.251 4.320 0.002 0.000 0.214 338 A C 2.173 179.710 177.584 -0.077 0.000 1.187 338 A CA 1.490 53.479 52.037 -0.080 0.000 0.614 338 A CB -0.473 18.473 19.000 -0.089 0.000 0.826 338 A HN 0.422 nan 8.150 nan 0.000 0.442 339 I N 0.146 120.694 120.570 -0.038 0.000 2.118 339 I HA -0.209 3.963 4.170 0.002 0.000 0.241 339 I C -0.548 175.552 176.117 -0.029 0.000 1.070 339 I CA 1.739 63.036 61.300 -0.005 0.000 1.327 339 I CB -1.168 36.866 38.000 0.055 0.000 1.034 339 I HN 0.212 nan 8.210 nan 0.000 0.405 340 P HA -0.190 nan 4.420 nan 0.000 0.216 340 P C 1.416 178.676 177.300 -0.067 0.000 1.150 340 P CA 1.909 64.979 63.100 -0.050 0.000 0.837 340 P CB -0.052 31.618 31.700 -0.051 0.000 0.786 341 A N -0.058 122.717 122.820 -0.075 0.000 1.873 341 A HA -0.088 4.234 4.320 0.002 0.000 0.215 341 A C 2.337 179.855 177.584 -0.110 0.000 1.186 341 A CA 2.114 54.098 52.037 -0.088 0.000 0.616 341 A CB -1.583 17.360 19.000 -0.094 0.000 0.823 341 A HN 0.194 nan 8.150 nan 0.000 0.442 342 A N -0.657 122.085 122.820 -0.131 0.000 1.898 342 A HA 0.034 4.356 4.320 0.002 0.000 0.216 342 A C 2.235 179.724 177.584 -0.159 0.000 1.181 342 A CA 1.710 53.652 52.037 -0.158 0.000 0.620 342 A CB -0.904 17.991 19.000 -0.174 0.000 0.819 342 A HN 0.362 nan 8.150 nan 0.000 0.442 343 V N 0.331 120.166 119.914 -0.132 0.000 2.295 343 V HA -0.279 3.842 4.120 0.002 0.000 0.246 343 V C 2.560 178.565 176.094 -0.149 0.000 1.049 343 V CA 2.417 64.628 62.300 -0.149 0.000 1.024 343 V CB -0.633 31.130 31.823 -0.099 0.000 0.648 343 V HN 0.697 nan 8.190 nan 0.000 0.447 344 K N 0.295 120.627 120.400 -0.113 0.000 2.063 344 K HA -0.194 4.127 4.320 0.002 0.000 0.208 344 K C 2.143 178.679 176.600 -0.105 0.000 1.048 344 K CA 1.664 57.892 56.287 -0.099 0.000 0.928 344 K CB -0.354 32.101 32.500 -0.076 0.000 0.713 344 K HN 0.426 nan 8.250 nan 0.000 0.442 345 A N 0.714 123.468 122.820 -0.111 0.000 2.019 345 A HA -0.046 4.275 4.320 0.002 0.000 0.219 345 A C 2.051 179.556 177.584 -0.130 0.000 1.164 345 A CA 1.653 53.626 52.037 -0.107 0.000 0.644 345 A CB -0.497 18.442 19.000 -0.103 0.000 0.805 345 A HN 0.460 nan 8.150 nan 0.000 0.449 346 A N -1.499 121.218 122.820 -0.172 0.000 2.259 346 A HA 0.423 4.744 4.320 0.002 0.000 0.208 346 A C 1.704 179.170 177.584 -0.197 0.000 1.201 346 A CA 1.029 52.940 52.037 -0.209 0.000 0.824 346 A CB -1.118 17.707 19.000 -0.292 0.000 0.838 346 A HN 1.822 nan 8.150 nan 0.000 0.485 347 G N -1.129 107.580 108.800 -0.152 0.000 2.179 347 G HA2 -0.245 3.716 3.960 0.002 0.000 0.257 347 G HA3 -0.245 3.716 3.960 0.002 0.000 0.257 347 G C 0.092 174.898 174.900 -0.157 0.000 1.010 347 G CA 0.856 45.880 45.100 -0.126 0.000 0.736 347 G HN 0.486 nan 8.290 nan 0.000 0.513 348 L N -1.218 119.881 121.223 -0.206 0.000 2.299 348 L HA 0.725 5.066 4.340 0.002 0.000 0.268 348 L C 0.304 177.081 176.870 -0.156 0.000 1.012 348 L CA -1.302 53.395 54.840 -0.239 0.000 0.816 348 L CB 1.171 42.978 42.059 -0.420 0.000 1.355 348 L HN 0.014 nan 8.230 nan 0.000 0.457 349 Q N 0.186 119.907 119.800 -0.132 0.000 2.399 349 Q HA 0.267 4.608 4.340 0.002 0.000 0.276 349 Q C 0.571 176.539 176.000 -0.054 0.000 1.098 349 Q CA -0.708 55.050 55.803 -0.076 0.000 0.827 349 Q CB 2.640 31.348 28.738 -0.049 0.000 1.386 349 Q HN 0.546 nan 8.270 nan 0.000 0.443 350 I N 1.430 121.991 120.570 -0.014 0.000 2.194 350 I HA -0.306 3.865 4.170 0.002 0.000 0.246 350 I C 1.041 177.214 176.117 0.094 0.000 1.093 350 I CA 1.963 63.295 61.300 0.055 0.000 1.355 350 I CB 0.065 38.089 38.000 0.040 0.000 1.046 350 I HN 0.551 nan 8.210 nan 0.000 0.413 351 D N 0.607 121.035 120.400 0.047 0.000 2.309 351 D HA -0.145 4.496 4.640 0.002 0.000 0.212 351 D C 1.558 177.894 176.300 0.059 0.000 0.968 351 D CA 0.950 54.985 54.000 0.059 0.000 0.882 351 D CB -0.385 40.433 40.800 0.029 0.000 0.918 351 D HN 0.461 nan 8.370 nan 0.000 0.503 352 D N -0.049 120.365 120.400 0.023 0.000 2.348 352 D HA -0.046 4.595 4.640 0.002 0.000 0.216 352 D C 0.630 176.968 176.300 0.063 0.000 0.970 352 D CA 0.245 54.262 54.000 0.028 0.000 0.889 352 D CB 0.375 41.136 40.800 -0.066 0.000 0.912 352 D HN 0.204 nan 8.370 nan 0.000 0.524 353 I N 1.779 122.359 120.570 0.016 0.000 2.371 353 I HA 0.027 4.198 4.170 0.002 0.000 0.290 353 I C 1.112 177.211 176.117 -0.030 0.000 1.028 353 I CA -0.166 61.083 61.300 -0.085 0.000 1.345 353 I CB 1.158 38.904 38.000 -0.424 0.000 1.407 353 I HN -0.197 nan 8.210 nan 0.000 0.501 354 D N 5.421 125.805 120.400 -0.026 0.000 2.277 354 D HA 0.178 4.819 4.640 0.002 0.000 0.209 354 D C 0.492 176.804 176.300 0.020 0.000 0.970 354 D CA 0.918 54.933 54.000 0.024 0.000 0.874 354 D CB 1.169 41.984 40.800 0.025 0.000 0.982 354 D HN 0.292 nan 8.370 nan 0.000 0.504 355 L N 0.325 121.492 121.223 -0.094 0.000 2.431 355 L HA 0.384 4.725 4.340 0.002 0.000 0.266 355 L C -1.382 175.378 176.870 -0.183 0.000 0.978 355 L CA -0.657 54.173 54.840 -0.017 0.000 0.822 355 L CB 2.416 44.480 42.059 0.008 0.000 1.310 355 L HN -0.241 nan 8.230 nan 0.000 0.409 356 F N 1.203 121.198 119.950 0.077 0.000 2.532 356 F HA 0.411 4.939 4.527 0.002 0.000 0.321 356 F C 0.317 176.179 175.800 0.104 0.000 1.089 356 F CA -0.696 57.356 58.000 0.086 0.000 0.926 356 F CB 2.187 41.226 39.000 0.064 0.000 1.168 356 F HN 0.261 nan 8.300 nan 0.000 0.459 357 E N 4.302 124.666 120.200 0.274 0.000 2.173 357 E HA 0.357 4.709 4.350 0.002 0.000 0.249 357 E C -0.788 175.949 176.600 0.227 0.000 0.923 357 E CA -0.138 56.390 56.400 0.214 0.000 0.754 357 E CB 1.458 31.245 29.700 0.145 0.000 1.177 357 E HN 0.515 nan 8.360 nan 0.000 0.430 358 I N 2.781 123.513 120.570 0.269 0.000 2.312 358 I HA 0.120 4.291 4.170 0.002 0.000 0.290 358 I C 0.569 176.803 176.117 0.195 0.000 1.008 358 I CA -0.794 60.663 61.300 0.261 0.000 1.226 358 I CB 0.869 39.044 38.000 0.292 0.000 1.371 358 I HN 0.169 nan 8.210 nan 0.000 0.468 359 N N 5.277 124.021 118.700 0.074 0.000 2.407 359 N HA -0.059 4.682 4.740 0.002 0.000 0.250 359 N C -0.200 175.232 175.510 -0.130 0.000 1.236 359 N CA 0.539 53.536 53.050 -0.088 0.000 0.879 359 N CB 0.571 38.951 38.487 -0.178 0.000 1.088 359 N HN 0.462 nan 8.380 nan 0.000 0.450 360 E N 2.354 122.363 120.200 -0.320 0.000 2.201 360 E HA 0.214 4.566 4.350 0.002 0.000 0.272 360 E C 0.403 176.812 176.600 -0.318 0.000 1.228 360 E CA -0.445 55.721 56.400 -0.389 0.000 1.305 360 E CB 0.138 29.487 29.700 -0.585 0.000 1.381 360 E HN 0.654 nan 8.360 nan 0.000 0.475 361 A N 2.110 124.769 122.820 -0.268 0.000 1.877 361 A HA -0.036 4.286 4.320 0.002 0.000 0.216 361 A C 0.346 177.460 177.584 -0.783 0.000 1.186 361 A CA 1.147 52.917 52.037 -0.444 0.000 0.620 361 A CB 0.093 18.971 19.000 -0.204 0.000 0.822 361 A HN 0.379 nan 8.150 nan 0.000 0.443 362 F N -4.206 115.767 119.950 0.038 0.000 2.591 362 F HA 0.584 5.113 4.527 0.002 0.000 0.309 362 F C 1.018 176.885 175.800 0.112 0.000 1.098 362 F CA -0.484 57.554 58.000 0.064 0.000 0.937 362 F CB 1.563 40.598 39.000 0.058 0.000 1.250 362 F HN 0.067 nan 8.300 nan 0.000 0.447 363 A N 1.005 123.996 122.820 0.286 0.000 1.908 363 A HA -0.170 4.152 4.320 0.002 0.000 0.218 363 A C 2.253 180.005 177.584 0.281 0.000 1.181 363 A CA 2.410 54.613 52.037 0.277 0.000 0.627 363 A CB -1.153 17.974 19.000 0.212 0.000 0.818 363 A HN 0.873 nan 8.150 nan 0.000 0.445 364 S N -0.174 115.670 115.700 0.240 0.000 2.369 364 S HA -0.362 4.110 4.470 0.002 0.000 0.225 364 S C 2.078 176.796 174.600 0.197 0.000 1.043 364 S CA 1.791 60.099 58.200 0.179 0.000 1.074 364 S CB -0.705 62.562 63.200 0.113 0.000 0.962 364 S HN 0.671 nan 8.310 nan 0.000 0.433 365 Q N 0.197 120.137 119.800 0.234 0.000 2.119 365 Q HA -0.113 4.229 4.340 0.002 0.000 0.201 365 Q C 1.975 178.118 176.000 0.237 0.000 0.972 365 Q CA 1.427 57.365 55.803 0.225 0.000 0.847 365 Q CB -0.478 28.413 28.738 0.254 0.000 0.903 365 Q HN 0.617 nan 8.270 nan 0.000 0.433 366 F N 0.985 120.995 119.950 0.099 0.000 2.102 366 F HA -0.186 4.342 4.527 0.002 0.000 0.298 366 F C 2.140 177.951 175.800 0.018 0.000 1.105 366 F CA 1.467 59.492 58.000 0.043 0.000 1.239 366 F CB -0.491 38.528 39.000 0.032 0.000 0.991 366 F HN -0.088 nan 8.300 nan 0.000 0.474 367 V N -0.222 119.675 119.914 -0.027 0.000 2.295 367 V HA -0.316 3.805 4.120 0.002 0.000 0.246 367 V C 2.148 178.158 176.094 -0.140 0.000 1.049 367 V CA 2.140 64.356 62.300 -0.141 0.000 1.024 367 V CB -1.299 30.536 31.823 0.020 0.000 0.648 367 V HN 0.556 nan 8.190 nan 0.000 0.447 368 Y N 0.667 120.888 120.300 -0.132 0.000 2.114 368 Y HA -0.335 4.217 4.550 0.002 0.000 0.282 368 Y C 2.560 178.312 175.900 -0.247 0.000 1.165 368 Y CA 1.936 59.925 58.100 -0.184 0.000 1.148 368 Y CB -0.826 37.501 38.460 -0.222 0.000 0.972 368 Y HN 0.254 nan 8.280 nan 0.000 0.504 369 C N 0.888 119.961 119.300 -0.379 0.000 2.425 369 C HA -0.181 4.280 4.460 0.002 0.000 0.277 369 C C 2.738 177.432 174.990 -0.495 0.000 1.280 369 C CA 1.316 60.052 59.018 -0.470 0.000 1.744 369 C CB -1.174 26.437 27.740 -0.215 0.000 1.989 369 C HN 0.671 nan 8.230 nan 0.000 0.491 370 Q N 1.794 121.304 119.800 -0.483 0.000 1.993 370 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 370 Q C 2.119 177.887 176.000 -0.386 0.000 0.984 370 Q CA 1.836 57.358 55.803 -0.469 0.000 0.837 370 Q CB -0.327 28.105 28.738 -0.511 0.000 0.902 370 Q HN 0.627 nan 8.270 nan 0.000 0.423 371 K N 0.364 120.553 120.400 -0.352 0.000 2.009 371 K HA -0.204 4.117 4.320 0.002 0.000 0.210 371 K C 2.248 178.645 176.600 -0.337 0.000 1.049 371 K CA 1.774 57.892 56.287 -0.282 0.000 0.929 371 K CB -0.208 32.169 32.500 -0.204 0.000 0.714 371 K HN -0.010 nan 8.250 nan 0.000 0.440 372 K N 1.497 121.565 120.400 -0.553 0.000 2.063 372 K HA -0.101 4.220 4.320 0.002 0.000 0.208 372 K C 1.624 178.012 176.600 -0.353 0.000 1.048 372 K CA 1.410 57.364 56.287 -0.555 0.000 0.928 372 K CB -0.174 31.699 32.500 -1.046 0.000 0.713 372 K HN 0.100 nan 8.250 nan 0.000 0.442 373 L N 0.727 121.737 121.223 -0.356 0.000 2.591 373 L HA 0.121 4.463 4.340 0.002 0.000 0.228 373 L C -0.216 176.522 176.870 -0.220 0.000 1.133 373 L CA 0.171 54.855 54.840 -0.260 0.000 0.880 373 L CB -0.411 41.479 42.059 -0.283 0.000 1.033 373 L HN 0.268 nan 8.230 nan 0.000 0.450 374 E N 1.106 121.169 120.200 -0.229 0.000 2.230 374 E HA -0.214 4.137 4.350 0.002 0.000 0.206 374 E C -0.356 176.142 176.600 -0.172 0.000 1.309 374 E CA 0.209 56.504 56.400 -0.174 0.000 0.697 374 E CB -1.424 28.203 29.700 -0.121 0.000 1.146 374 E HN 0.474 nan 8.360 nan 0.000 0.363 375 I N 0.563 120.988 120.570 -0.242 0.000 2.437 375 I HA 0.163 4.335 4.170 0.002 0.000 0.298 375 I C 0.674 176.681 176.117 -0.185 0.000 0.984 375 I CA -0.972 60.175 61.300 -0.255 0.000 1.214 375 I CB 1.034 38.723 38.000 -0.518 0.000 1.365 375 I HN -0.011 nan 8.210 nan 0.000 0.469 376 D N 7.692 128.032 120.400 -0.100 0.000 2.382 376 D HA 0.074 4.716 4.640 0.002 0.000 0.259 376 D C -1.735 174.527 176.300 -0.063 0.000 1.224 376 D CA -1.721 52.244 54.000 -0.058 0.000 0.894 376 D CB 1.204 42.000 40.800 -0.006 0.000 1.127 376 D HN 0.180 nan 8.370 nan 0.000 0.487 377 P HA -0.131 nan 4.420 nan 0.000 0.223 377 P C 0.901 178.210 177.300 0.016 0.000 1.144 377 P CA 0.932 63.999 63.100 -0.056 0.000 0.783 377 P CB 0.150 31.822 31.700 -0.047 0.000 0.771 378 Q N -0.590 119.224 119.800 0.024 0.000 2.488 378 Q HA -0.058 4.283 4.340 0.002 0.000 0.211 378 Q C 1.161 177.206 176.000 0.076 0.000 0.967 378 Q CA 0.866 56.698 55.803 0.048 0.000 0.926 378 Q CB -0.056 28.704 28.738 0.036 0.000 0.992 378 Q HN 0.382 nan 8.270 nan 0.000 0.506 379 K N -0.341 120.116 120.400 0.095 0.000 2.358 379 K HA 0.237 4.558 4.320 0.002 0.000 0.197 379 K C -0.009 176.742 176.600 0.251 0.000 1.025 379 K CA 0.091 56.485 56.287 0.178 0.000 1.104 379 K CB 0.975 33.623 32.500 0.248 0.000 0.855 379 K HN 0.058 nan 8.250 nan 0.000 0.531 380 I N 2.069 122.743 120.570 0.173 0.000 2.378 380 I HA 0.135 4.306 4.170 0.002 0.000 0.291 380 I C -0.715 175.548 176.117 0.244 0.000 0.992 380 I CA -0.967 60.465 61.300 0.220 0.000 1.154 380 I CB 1.394 39.456 38.000 0.103 0.000 1.315 380 I HN 0.094 nan 8.210 nan 0.000 0.448 381 N N 3.371 122.216 118.700 0.242 0.000 2.686 381 N HA -0.148 4.593 4.740 0.002 0.000 0.261 381 N C 0.987 176.577 175.510 0.134 0.000 1.001 381 N CA 0.934 54.088 53.050 0.174 0.000 0.764 381 N CB -0.985 37.584 38.487 0.136 0.000 0.898 381 N HN 0.665 nan 8.380 nan 0.000 0.544 382 V N -2.997 116.988 119.914 0.118 0.000 2.720 382 V HA -0.130 3.991 4.120 0.002 0.000 0.256 382 V C 1.329 177.451 176.094 0.047 0.000 1.082 382 V CA 1.640 63.987 62.300 0.079 0.000 1.101 382 V CB -0.017 31.844 31.823 0.063 0.000 0.693 382 V HN 0.316 nan 8.190 nan 0.000 0.479 383 N N 1.247 119.985 118.700 0.064 0.000 2.238 383 N HA 0.447 5.189 4.740 0.002 0.000 0.222 383 N C 0.756 176.363 175.510 0.162 0.000 1.133 383 N CA 0.949 54.024 53.050 0.042 0.000 0.854 383 N CB 0.837 39.308 38.487 -0.027 0.000 1.041 383 N HN 0.867 nan 8.380 nan 0.000 0.510 384 G N -1.169 107.695 108.800 0.106 0.000 2.655 384 G HA2 0.216 4.177 3.960 0.002 0.000 0.680 384 G HA3 0.216 4.177 3.960 0.002 0.000 0.680 384 G C -0.317 174.587 174.900 0.006 0.000 1.302 384 G CA -0.595 44.540 45.100 0.059 0.000 0.872 384 G HN 0.494 nan 8.290 nan 0.000 0.540 385 G N -2.503 106.234 108.800 -0.105 0.000 2.827 385 G HA2 0.815 4.777 3.960 0.002 0.000 0.296 385 G HA3 0.815 4.777 3.960 0.002 0.000 0.296 385 G C 1.000 175.773 174.900 -0.212 0.000 1.362 385 G CA 1.070 46.062 45.100 -0.180 0.000 0.809 385 G HN 2.071 nan 8.290 nan 0.000 0.522 386 A N -0.438 122.243 122.820 -0.231 0.000 2.024 386 A HA -0.027 4.294 4.320 0.002 0.000 0.220 386 A C 2.329 179.799 177.584 -0.190 0.000 1.164 386 A CA 2.017 53.939 52.037 -0.191 0.000 0.643 386 A CB -0.583 18.287 19.000 -0.216 0.000 0.806 386 A HN 0.563 nan 8.150 nan 0.000 0.451 387 M N -1.066 118.393 119.600 -0.235 0.000 2.202 387 M HA -0.186 4.295 4.480 0.002 0.000 0.262 387 M C 2.277 178.403 176.300 -0.290 0.000 1.063 387 M CA 1.589 56.773 55.300 -0.193 0.000 1.097 387 M CB -0.262 32.241 32.600 -0.161 0.000 1.382 387 M HN 0.545 nan 8.290 nan 0.000 0.413 388 A N -0.452 122.126 122.820 -0.403 0.000 1.984 388 A HA 0.179 4.500 4.320 0.002 0.000 0.203 388 A C 1.806 179.237 177.584 -0.256 0.000 1.292 388 A CA 0.187 51.873 52.037 -0.584 0.000 0.782 388 A CB -0.072 18.564 19.000 -0.607 0.000 0.924 388 A HN 0.399 nan 8.150 nan 0.000 0.475 389 I N -0.877 119.582 120.570 -0.185 0.000 3.035 389 I HA 0.332 4.503 4.170 0.002 0.000 0.271 389 I C 1.212 177.266 176.117 -0.105 0.000 1.190 389 I CA 0.799 62.014 61.300 -0.141 0.000 1.472 389 I CB -0.221 37.678 38.000 -0.168 0.000 1.116 389 I HN 0.436 nan 8.210 nan 0.000 0.443 390 G N 1.089 109.836 108.800 -0.089 0.000 2.570 390 G HA2 -0.159 3.802 3.960 0.002 0.000 0.686 390 G HA3 -0.159 3.802 3.960 0.002 0.000 0.686 390 G C -1.012 173.903 174.900 0.026 0.000 1.257 390 G CA -0.722 44.358 45.100 -0.034 0.000 0.846 390 G HN 0.394 nan 8.290 nan 0.000 0.627 391 H N 1.083 120.104 119.070 -0.081 0.000 2.429 391 H HA 0.559 5.117 4.556 0.002 0.000 0.231 391 H C -2.580 172.720 175.328 -0.047 0.000 1.416 391 H CA -2.186 53.819 56.048 -0.072 0.000 1.443 391 H CB 1.054 30.759 29.762 -0.095 0.000 1.591 391 H HN 0.380 nan 8.280 nan 0.000 0.507 392 P HA 0.029 nan 4.420 nan 0.000 0.273 392 P C 1.338 178.540 177.300 -0.163 0.000 1.319 392 P CA -0.053 62.987 63.100 -0.100 0.000 0.885 392 P CB 0.568 32.246 31.700 -0.037 0.000 1.015 393 L N 2.581 123.606 121.223 -0.331 0.000 2.026 393 L HA -0.300 4.041 4.340 0.002 0.000 0.231 393 L C 2.526 179.342 176.870 -0.090 0.000 1.095 393 L CA 2.550 57.167 54.840 -0.370 0.000 0.810 393 L CB -1.702 40.211 42.059 -0.243 0.000 0.909 393 L HN 0.445 nan 8.230 nan 0.000 0.444 394 G N -1.495 107.277 108.800 -0.047 0.000 2.448 394 G HA2 -0.045 3.917 3.960 0.002 0.000 0.218 394 G HA3 -0.045 3.917 3.960 0.002 0.000 0.218 394 G C 1.656 176.571 174.900 0.025 0.000 1.135 394 G CA 0.713 45.815 45.100 0.003 0.000 0.784 394 G HN 0.525 nan 8.290 nan 0.000 0.543 395 A N 0.212 123.043 122.820 0.018 0.000 1.970 395 A HA 0.112 4.433 4.320 0.002 0.000 0.216 395 A C 2.456 180.075 177.584 0.058 0.000 1.170 395 A CA 2.038 54.093 52.037 0.030 0.000 0.645 395 A CB -0.691 18.318 19.000 0.014 0.000 0.816 395 A HN 0.232 nan 8.150 nan 0.000 0.447 396 T N 0.168 114.782 114.554 0.099 0.000 2.624 396 T HA -0.171 4.180 4.350 0.002 0.000 0.268 396 T C 1.950 176.711 174.700 0.101 0.000 1.041 396 T CA 1.883 64.061 62.100 0.130 0.000 1.159 396 T CB -0.697 68.334 68.868 0.271 0.000 0.863 396 T HN 0.591 nan 8.240 nan 0.000 0.434 397 G N 0.539 109.410 108.800 0.118 0.000 2.432 397 G HA2 0.002 3.963 3.960 0.002 0.000 0.219 397 G HA3 0.002 3.963 3.960 0.002 0.000 0.219 397 G C 1.721 176.685 174.900 0.107 0.000 1.135 397 G CA 0.964 46.140 45.100 0.126 0.000 0.767 397 G HN 0.611 nan 8.290 nan 0.000 0.550 398 A N 1.419 124.285 122.820 0.076 0.000 1.903 398 A HA 0.121 4.443 4.320 0.002 0.000 0.213 398 A C 2.338 179.946 177.584 0.040 0.000 1.185 398 A CA 1.765 53.835 52.037 0.055 0.000 0.628 398 A CB -0.293 18.731 19.000 0.040 0.000 0.830 398 A HN 0.407 nan 8.150 nan 0.000 0.446 399 R N -0.265 120.258 120.500 0.039 0.000 2.120 399 R HA -0.071 4.270 4.340 0.002 0.000 0.234 399 R C 1.669 177.983 176.300 0.023 0.000 1.123 399 R CA 2.128 58.243 56.100 0.025 0.000 0.975 399 R CB -1.857 28.447 30.300 0.008 0.000 0.866 399 R HN 0.337 nan 8.270 nan 0.000 0.446 400 C N 0.040 119.361 119.300 0.035 0.000 2.432 400 C HA 0.093 4.554 4.460 0.002 0.000 0.280 400 C C 2.608 177.604 174.990 0.010 0.000 1.353 400 C CA 0.501 59.543 59.018 0.040 0.000 1.766 400 C CB -0.642 27.138 27.740 0.067 0.000 1.924 400 C HN 0.440 nan 8.230 nan 0.000 0.509 401 V N 1.201 121.100 119.914 -0.024 0.000 2.358 401 V HA -0.186 3.935 4.120 0.002 0.000 0.246 401 V C 2.688 178.683 176.094 -0.165 0.000 1.047 401 V CA 2.194 64.385 62.300 -0.181 0.000 1.035 401 V CB -1.138 30.565 31.823 -0.199 0.000 0.658 401 V HN 0.583 nan 8.190 nan 0.000 0.452 402 A N -0.209 122.582 122.820 -0.048 0.000 1.877 402 A HA -0.227 4.094 4.320 0.002 0.000 0.216 402 A C 2.408 180.077 177.584 0.141 0.000 1.186 402 A CA 2.543 54.613 52.037 0.054 0.000 0.620 402 A CB -1.074 17.980 19.000 0.090 0.000 0.822 402 A HN 0.491 nan 8.150 nan 0.000 0.443 403 T N 0.176 114.787 114.554 0.095 0.000 2.684 403 T HA -0.176 4.176 4.350 0.002 0.000 0.267 403 T C 1.862 176.624 174.700 0.103 0.000 1.036 403 T CA 1.656 63.838 62.100 0.137 0.000 1.148 403 T CB -0.436 68.508 68.868 0.127 0.000 0.863 403 T HN 0.359 nan 8.240 nan 0.000 0.436 404 L N 0.705 121.943 121.223 0.026 0.000 1.994 404 L HA 0.031 4.372 4.340 0.002 0.000 0.208 404 L C 2.213 179.048 176.870 -0.058 0.000 1.071 404 L CA 1.636 56.468 54.840 -0.014 0.000 0.745 404 L CB -0.582 41.443 42.059 -0.057 0.000 0.892 404 L HN 0.236 nan 8.230 nan 0.000 0.431 405 L N -1.318 119.819 121.223 -0.144 0.000 2.056 405 L HA -0.197 4.145 4.340 0.002 0.000 0.207 405 L C 2.717 179.481 176.870 -0.177 0.000 1.078 405 L CA 1.066 55.779 54.840 -0.212 0.000 0.749 405 L CB -0.984 40.873 42.059 -0.337 0.000 0.901 405 L HN 0.426 nan 8.230 nan 0.000 0.433 406 H N -0.576 118.452 119.070 -0.070 0.000 2.353 406 H HA -0.186 4.372 4.556 0.002 0.000 0.300 406 H C 2.159 177.473 175.328 -0.024 0.000 1.090 406 H CA 1.760 57.784 56.048 -0.040 0.000 1.327 406 H CB 0.194 29.950 29.762 -0.011 0.000 1.383 406 H HN 0.301 nan 8.280 nan 0.000 0.508 407 E N 0.974 121.233 120.200 0.098 0.000 2.072 407 E HA -0.115 4.236 4.350 0.002 0.000 0.191 407 E C 2.387 178.993 176.600 0.011 0.000 0.985 407 E CA 0.896 57.324 56.400 0.046 0.000 0.801 407 E CB -0.180 29.548 29.700 0.046 0.000 0.750 407 E HN 0.325 nan 8.360 nan 0.000 0.452 408 M N 0.203 119.796 119.600 -0.011 0.000 2.149 408 M HA -0.187 4.294 4.480 0.002 0.000 0.261 408 M C 2.392 178.669 176.300 -0.039 0.000 1.064 408 M CA 1.697 56.979 55.300 -0.031 0.000 1.102 408 M CB -0.274 32.295 32.600 -0.052 0.000 1.369 408 M HN 0.038 nan 8.290 nan 0.000 0.408 409 K N 0.479 120.852 120.400 -0.044 0.000 2.025 409 K HA -0.141 4.180 4.320 0.002 0.000 0.207 409 K C 2.025 178.615 176.600 -0.016 0.000 1.049 409 K CA 1.312 57.573 56.287 -0.043 0.000 0.933 409 K CB -0.006 32.459 32.500 -0.058 0.000 0.714 409 K HN 0.252 nan 8.250 nan 0.000 0.438 410 R N 0.182 120.684 120.500 0.003 0.000 2.152 410 R HA -0.031 4.310 4.340 0.002 0.000 0.232 410 R C 2.097 178.393 176.300 -0.005 0.000 1.117 410 R CA 1.107 57.210 56.100 0.005 0.000 0.981 410 R CB -0.009 30.297 30.300 0.010 0.000 0.870 410 R HN 0.193 nan 8.270 nan 0.000 0.451 411 R N 0.235 120.729 120.500 -0.009 0.000 2.313 411 R HA 0.085 4.426 4.340 0.002 0.000 0.199 411 R C 0.812 177.102 176.300 -0.017 0.000 0.958 411 R CA 0.470 56.563 56.100 -0.011 0.000 1.047 411 R CB 0.264 30.559 30.300 -0.008 0.000 0.955 411 R HN 0.270 nan 8.270 nan 0.000 0.481 412 G N 1.448 110.235 108.800 -0.022 0.000 2.796 412 G HA2 -0.369 3.592 3.960 0.002 0.000 0.226 412 G HA3 -0.369 3.592 3.960 0.002 0.000 0.226 412 G C 0.338 175.215 174.900 -0.038 0.000 1.381 412 G CA 0.155 45.239 45.100 -0.026 0.000 0.867 412 G HN 0.343 nan 8.290 nan 0.000 0.552 413 R N -0.378 120.099 120.500 -0.039 0.000 2.174 413 R HA -0.174 4.167 4.340 0.002 0.000 0.253 413 R C 1.701 177.966 176.300 -0.059 0.000 1.165 413 R CA 2.561 58.630 56.100 -0.052 0.000 0.984 413 R CB -0.346 29.929 30.300 -0.041 0.000 0.873 413 R HN 0.564 nan 8.270 nan 0.000 0.456 414 D N -0.592 119.783 120.400 -0.042 0.000 2.347 414 D HA -0.054 4.587 4.640 0.002 0.000 0.215 414 D C -0.009 176.267 176.300 -0.040 0.000 0.976 414 D CA 0.531 54.510 54.000 -0.035 0.000 0.884 414 D CB -0.155 40.635 40.800 -0.017 0.000 0.915 414 D HN 0.153 nan 8.370 nan 0.000 0.526 415 C N 2.091 121.362 119.300 -0.049 0.000 2.116 415 C HA 0.298 4.759 4.460 0.002 0.000 0.367 415 C C 1.783 176.710 174.990 -0.104 0.000 1.039 415 C CA -0.674 58.314 59.018 -0.051 0.000 1.465 415 C CB -1.252 26.467 27.740 -0.035 0.000 1.783 415 C HN 0.200 nan 8.230 nan 0.000 0.470 416 R N 2.263 122.671 120.500 -0.153 0.000 2.128 416 R HA 0.241 4.582 4.340 0.002 0.000 0.211 416 R C -0.489 175.478 176.300 -0.555 0.000 1.067 416 R CA 0.840 56.716 56.100 -0.374 0.000 1.010 416 R CB 0.278 30.295 30.300 -0.471 0.000 0.922 416 R HN 0.549 nan 8.270 nan 0.000 0.457 417 F N -0.658 119.261 119.950 -0.052 0.000 2.540 417 F HA 0.594 5.122 4.527 0.002 0.000 0.317 417 F C 0.382 176.111 175.800 -0.119 0.000 1.104 417 F CA -0.823 57.133 58.000 -0.074 0.000 0.913 417 F CB 2.247 41.190 39.000 -0.095 0.000 1.170 417 F HN -0.028 nan 8.300 nan 0.000 0.450 418 G N 1.136 110.008 108.800 0.119 0.000 2.574 418 G HA2 0.699 4.660 3.960 0.002 0.000 0.299 418 G HA3 0.699 4.660 3.960 0.002 0.000 0.299 418 G C -2.154 172.752 174.900 0.010 0.000 1.298 418 G CA -0.914 44.178 45.100 -0.013 0.000 0.952 418 G HN 0.497 nan 8.290 nan 0.000 0.477 419 V N 0.233 120.083 119.914 -0.106 0.000 2.709 419 V HA 0.557 4.678 4.120 0.002 0.000 0.308 419 V C -0.496 175.695 176.094 0.161 0.000 1.062 419 V CA -0.655 61.651 62.300 0.010 0.000 0.901 419 V CB 2.026 33.768 31.823 -0.135 0.000 1.003 419 V HN 0.612 nan 8.190 nan 0.000 0.425 420 V N 3.270 123.347 119.914 0.271 0.000 2.459 420 V HA 0.808 4.929 4.120 0.002 0.000 0.295 420 V C -0.033 176.195 176.094 0.224 0.000 1.029 420 V CA -0.120 62.336 62.300 0.260 0.000 0.874 420 V CB 1.781 33.799 31.823 0.324 0.000 0.985 420 V HN 0.901 nan 8.190 nan 0.000 0.438 421 S N 5.499 121.315 115.700 0.193 0.000 2.550 421 S HA 0.895 5.367 4.470 0.002 0.000 0.270 421 S C -1.216 173.460 174.600 0.127 0.000 1.145 421 S CA -0.696 57.594 58.200 0.150 0.000 0.852 421 S CB 1.696 64.980 63.200 0.140 0.000 1.119 421 S HN 0.865 nan 8.310 nan 0.000 0.465 422 M N 2.348 122.009 119.600 0.103 0.000 2.520 422 M HA 0.536 5.017 4.480 0.002 0.000 0.280 422 M C -0.546 175.802 176.300 0.080 0.000 1.232 422 M CA -0.856 54.494 55.300 0.084 0.000 0.892 422 M CB -0.030 32.612 32.600 0.071 0.000 1.728 422 M HN 0.824 nan 8.290 nan 0.000 0.475 423 C N 1.302 120.651 119.300 0.082 0.000 2.500 423 C HA 0.897 5.359 4.460 0.002 0.000 0.367 423 C C 0.161 175.214 174.990 0.105 0.000 1.283 423 C CA -0.539 58.534 59.018 0.092 0.000 2.456 423 C CB -0.067 27.741 27.740 0.112 0.000 2.457 423 C HN 0.797 nan 8.230 nan 0.000 0.632 424 I N 1.439 122.072 120.570 0.105 0.000 2.571 424 I HA 0.456 4.627 4.170 0.002 0.000 0.289 424 I C 0.873 177.054 176.117 0.107 0.000 1.115 424 I CA -0.264 61.103 61.300 0.112 0.000 1.045 424 I CB 1.482 39.541 38.000 0.099 0.000 1.238 424 I HN 1.071 nan 8.210 nan 0.000 0.424 425 G N 3.107 111.979 108.800 0.120 0.000 2.391 425 G HA2 0.317 4.279 3.960 0.002 0.000 0.234 425 G HA3 0.317 4.279 3.960 0.002 0.000 0.234 425 G C 0.886 175.841 174.900 0.092 0.000 1.284 425 G CA 0.957 46.123 45.100 0.110 0.000 0.873 425 G HN 1.179 nan 8.290 nan 0.000 0.549 426 T N -2.377 112.224 114.554 0.079 0.000 5.979 426 T HA -0.010 4.341 4.350 0.002 0.000 0.273 426 T C 1.655 176.389 174.700 0.056 0.000 2.195 426 T CA 1.252 63.393 62.100 0.069 0.000 3.693 426 T CB -1.740 67.177 68.868 0.082 0.000 0.944 426 T HN 2.945 nan 8.240 nan 0.000 1.117 427 G N 0.661 109.495 108.800 0.057 0.000 2.871 427 G HA2 0.163 4.125 3.960 0.002 0.000 0.262 427 G HA3 0.163 4.125 3.960 0.002 0.000 0.262 427 G C -0.444 174.485 174.900 0.047 0.000 1.126 427 G CA 0.076 45.205 45.100 0.048 0.000 1.130 427 G HN 1.012 nan 8.290 nan 0.000 0.549 428 M N -0.792 118.841 119.600 0.054 0.000 2.755 428 M HA 0.741 5.222 4.480 0.002 0.000 0.273 428 M C 0.281 176.608 176.300 0.045 0.000 1.278 428 M CA -0.300 55.028 55.300 0.046 0.000 0.819 428 M CB 2.531 35.164 32.600 0.054 0.000 1.694 428 M HN 0.787 nan 8.290 nan 0.000 0.460 429 G N 0.229 109.042 108.800 0.023 0.000 2.659 429 G HA2 0.876 4.838 3.960 0.002 0.000 0.296 429 G HA3 0.876 4.838 3.960 0.002 0.000 0.296 429 G C -2.188 172.696 174.900 -0.026 0.000 1.369 429 G CA -0.555 44.554 45.100 0.015 0.000 0.937 429 G HN 0.853 nan 8.290 nan 0.000 0.485 430 A N -0.408 122.401 122.820 -0.019 0.000 2.498 430 A HA 1.051 5.372 4.320 0.002 0.000 0.298 430 A C -0.377 177.160 177.584 -0.079 0.000 1.075 430 A CA -0.161 51.809 52.037 -0.112 0.000 0.714 430 A CB 1.918 20.950 19.000 0.053 0.000 1.299 430 A HN 2.374 nan 8.150 nan 0.000 0.407 431 A N -0.055 122.636 122.820 -0.215 0.000 2.547 431 A HA 0.900 5.221 4.320 0.002 0.000 0.297 431 A C -0.629 176.905 177.584 -0.084 0.000 1.056 431 A CA 0.139 52.134 52.037 -0.070 0.000 0.688 431 A CB 1.214 20.173 19.000 -0.069 0.000 1.282 431 A HN 2.543 nan 8.150 nan 0.000 0.400 432 A N 0.982 123.837 122.820 0.057 0.000 2.393 432 A HA 0.729 5.050 4.320 0.002 0.000 0.306 432 A C -0.978 176.463 177.584 -0.239 0.000 1.050 432 A CA -0.488 51.523 52.037 -0.043 0.000 0.724 432 A CB 1.418 20.485 19.000 0.111 0.000 1.248 432 A HN 1.418 nan 8.150 nan 0.000 0.424 433 V N 2.341 121.983 119.914 -0.453 0.000 2.439 433 V HA 0.548 4.669 4.120 0.002 0.000 0.282 433 V C -0.872 174.877 176.094 -0.575 0.000 1.039 433 V CA -0.003 62.072 62.300 -0.376 0.000 0.913 433 V CB 0.673 32.308 31.823 -0.313 0.000 0.983 433 V HN 0.697 nan 8.190 nan 0.000 0.460 434 F N 2.420 122.349 119.950 -0.035 0.000 2.546 434 F HA 0.586 5.114 4.527 0.002 0.000 0.320 434 F C 0.243 176.095 175.800 0.086 0.000 1.076 434 F CA -0.652 57.351 58.000 0.005 0.000 0.928 434 F CB 1.885 40.895 39.000 0.016 0.000 1.189 434 F HN 0.450 nan 8.300 nan 0.000 0.465 435 E N 1.803 122.143 120.200 0.234 0.000 2.235 435 E HA 0.456 4.807 4.350 0.002 0.000 0.265 435 E C -0.682 175.894 176.600 -0.039 0.000 0.940 435 E CA -1.084 55.331 56.400 0.024 0.000 0.819 435 E CB 1.394 31.084 29.700 -0.016 0.000 1.206 435 E HN 0.664 nan 8.360 nan 0.000 0.409 436 R N 1.202 121.601 120.500 -0.170 0.000 2.698 436 R HA 0.270 4.612 4.340 0.002 0.000 0.266 436 R C 0.356 176.607 176.300 -0.081 0.000 1.026 436 R CA 0.116 56.142 56.100 -0.125 0.000 1.102 436 R CB 0.201 30.403 30.300 -0.164 0.000 0.978 436 R HN 0.450 nan 8.270 nan 0.000 0.436 437 G N 0.177 108.937 108.800 -0.065 0.000 2.736 437 G HA2 0.541 4.502 3.960 0.002 0.000 0.229 437 G HA3 0.541 4.502 3.960 0.002 0.000 0.229 437 G C -0.989 173.884 174.900 -0.045 0.000 1.380 437 G CA -0.319 44.754 45.100 -0.045 0.000 1.040 437 G HN 0.699 nan 8.290 nan 0.000 0.568 438 D N 0.000 120.380 120.400 -0.033 0.000 6.856 438 D HA 0.000 4.641 4.640 0.002 0.000 0.175 438 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 438 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683