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 3hri_1_F DATA FIRST_RESID 47 DATA SEQUENCE MVETEPVQGC RDFPPETMRL RKYLFDVFHS TARKFGFEEY DSPVLESEEL DATA SEQUENCE YIRKAGEEIT EQMFNFITXX XHRVALRPEM TPSLARQLLA KGRSLLLPAK DATA SEQUENCE WYSIPQCWRY EAITRGRRRE HYQWNMDIIG VKSVSSEVEL VCAACTAMQS DATA SEQUENCE LGLSSKDVGV KINSRKILQT VVEXXXXXXD KFAPVCVIXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXLKTIDEIA QRXXXEHEAV RELRDFITQI DATA SEQUENCE EAYGFGDWVI FDASVVRGLA YYTGIVFEGF DRDGNFRALC GGGRYDNLLT DATA SEQUENCE TYGSPTAVPC VGFGFGDCVI VELLNEKKLL PELHHVVDDL VIPFDETMRP DATA SEQUENCE HALSILRRLR DAGRSADIVF DKKKVVQAFN YADRIGALRA VLVAPDEWAR DATA SEQUENCE GEVRVKMLRX XXXXXXXXXX XGIVLPVD 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.301 176.300 0.001 0.000 1.140 47 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 47 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 48 V N -0.041 119.874 119.914 0.001 0.000 3.133 48 V HA 0.712 4.832 4.120 0.000 0.000 0.305 48 V C 0.464 176.561 176.094 0.005 0.000 1.084 48 V CA 0.273 62.575 62.300 0.003 0.000 1.089 48 V CB 0.870 32.694 31.823 0.002 0.000 1.073 48 V HN 1.016 nan 8.190 nan 0.000 0.477 49 E N 1.373 121.577 120.200 0.007 0.000 2.562 49 E HA 0.215 4.565 4.350 0.000 0.000 0.241 49 E C 1.256 177.862 176.600 0.010 0.000 1.136 49 E CA 0.376 56.782 56.400 0.010 0.000 0.952 49 E CB -0.696 29.013 29.700 0.015 0.000 0.975 49 E HN 1.255 nan 8.360 nan 0.000 0.494 50 T N 0.050 114.609 114.554 0.008 0.000 2.995 50 T HA -0.053 4.297 4.350 0.000 0.000 0.269 50 T C 0.649 175.353 174.700 0.007 0.000 1.091 50 T CA 0.931 63.035 62.100 0.006 0.000 1.128 50 T CB 0.026 68.896 68.868 0.003 0.000 0.891 50 T HN 0.652 nan 8.240 nan 0.000 0.492 51 E N 2.640 122.846 120.200 0.009 0.000 2.374 51 E HA 0.312 4.663 4.350 0.000 0.000 0.260 51 E C -2.215 174.396 176.600 0.019 0.000 1.101 51 E CA -2.068 54.338 56.400 0.010 0.000 0.907 51 E CB 0.465 30.171 29.700 0.011 0.000 1.014 51 E HN 0.328 nan 8.360 nan 0.000 0.427 52 P HA 0.068 nan 4.420 nan 0.000 0.279 52 P C -0.413 176.922 177.300 0.057 0.000 1.252 52 P CA -0.449 62.676 63.100 0.041 0.000 0.811 52 P CB 0.594 32.318 31.700 0.040 0.000 1.035 53 V N 1.807 121.767 119.914 0.077 0.000 2.678 53 V HA -0.167 3.953 4.120 0.000 0.000 0.304 53 V C 1.269 177.435 176.094 0.119 0.000 1.086 53 V CA 0.723 63.083 62.300 0.101 0.000 1.246 53 V CB -0.879 31.017 31.823 0.122 0.000 0.861 53 V HN 0.648 nan 8.190 nan 0.000 0.491 54 Q N 3.865 123.733 119.800 0.113 0.000 2.485 54 Q HA 0.183 4.523 4.340 0.000 0.000 0.348 54 Q C 1.208 177.285 176.000 0.128 0.000 1.097 54 Q CA 1.651 57.516 55.803 0.104 0.000 1.079 54 Q CB -0.048 28.751 28.738 0.102 0.000 1.108 54 Q HN 1.227 nan 8.270 nan 0.000 0.400 55 G N 1.819 110.671 108.800 0.086 0.000 2.162 55 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 55 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 55 G C -0.105 174.833 174.900 0.063 0.000 0.976 55 G CA -0.045 45.102 45.100 0.078 0.000 0.655 55 G HN 0.719 nan 8.290 nan 0.000 0.533 56 C N 0.410 119.753 119.300 0.072 0.000 2.417 56 C HA 0.780 5.240 4.460 0.000 0.000 0.324 56 C C 0.669 175.660 174.990 0.002 0.000 1.240 56 C CA -1.117 57.933 59.018 0.053 0.000 1.632 56 C CB 1.311 29.155 27.740 0.173 0.000 2.241 56 C HN 0.509 nan 8.230 nan 0.000 0.499 57 R N 1.611 122.077 120.500 -0.057 0.000 2.312 57 R HA 0.380 4.720 4.340 0.000 0.000 0.311 57 R C -0.652 175.472 176.300 -0.293 0.000 1.004 57 R CA -0.450 55.504 56.100 -0.242 0.000 0.902 57 R CB 0.736 30.764 30.300 -0.453 0.000 1.073 57 R HN 0.664 nan 8.270 nan 0.000 0.457 58 D N 1.745 121.988 120.400 -0.260 0.000 2.339 58 D HA 0.096 4.736 4.640 0.000 0.000 0.245 58 D C -0.479 175.575 176.300 -0.410 0.000 1.115 58 D CA 0.427 54.326 54.000 -0.169 0.000 0.917 58 D CB 0.721 41.478 40.800 -0.072 0.000 1.192 58 D HN 0.324 nan 8.370 nan 0.000 0.428 59 F N 1.961 121.920 119.950 0.015 0.000 2.449 59 F HA 0.235 4.762 4.527 0.000 0.000 0.344 59 F C -1.712 174.075 175.800 -0.023 0.000 1.180 59 F CA -1.598 56.393 58.000 -0.016 0.000 1.209 59 F CB 1.042 40.018 39.000 -0.040 0.000 1.440 59 F HN -0.044 nan 8.300 nan 0.000 0.526 60 P HA 0.138 nan 4.420 nan 0.000 0.272 60 P C -2.190 175.136 177.300 0.043 0.000 1.240 60 P CA -1.212 61.915 63.100 0.044 0.000 0.791 60 P CB 0.677 32.383 31.700 0.009 0.000 0.978 61 P HA -0.275 nan 4.420 nan 0.000 0.217 61 P C 1.503 178.805 177.300 0.002 0.000 1.158 61 P CA 2.081 65.181 63.100 -0.001 0.000 0.887 61 P CB -0.228 31.453 31.700 -0.032 0.000 0.792 62 E N -1.354 118.845 120.200 -0.001 0.000 2.065 62 E HA -0.217 4.133 4.350 0.000 0.000 0.201 62 E C 1.706 178.298 176.600 -0.013 0.000 1.016 62 E CA 1.943 58.334 56.400 -0.014 0.000 0.818 62 E CB -1.679 28.012 29.700 -0.015 0.000 0.749 62 E HN 0.210 nan 8.360 nan 0.000 0.453 63 T N 0.616 115.178 114.554 0.015 0.000 2.809 63 T HA -0.085 4.265 4.350 0.000 0.000 0.260 63 T C 1.726 176.492 174.700 0.110 0.000 1.039 63 T CA 1.298 63.428 62.100 0.050 0.000 1.141 63 T CB -0.245 68.642 68.868 0.030 0.000 0.869 63 T HN 0.060 nan 8.240 nan 0.000 0.437 64 M N 1.431 121.107 119.600 0.126 0.000 2.144 64 M HA -0.066 4.414 4.480 0.000 0.000 0.260 64 M C 2.054 178.318 176.300 -0.061 0.000 1.067 64 M CA 1.468 56.783 55.300 0.026 0.000 1.095 64 M CB -0.425 32.175 32.600 0.000 0.000 1.365 64 M HN -0.004 nan 8.290 nan 0.000 0.406 65 R N -0.767 119.714 120.500 -0.030 0.000 2.083 65 R HA -0.170 4.170 4.340 0.000 0.000 0.237 65 R C 2.027 178.300 176.300 -0.045 0.000 1.137 65 R CA 1.790 57.865 56.100 -0.040 0.000 0.951 65 R CB -0.667 29.607 30.300 -0.043 0.000 0.851 65 R HN 0.446 nan 8.270 nan 0.000 0.434 66 L N 0.958 122.151 121.223 -0.050 0.000 2.046 66 L HA -0.150 4.190 4.340 0.000 0.000 0.208 66 L C 2.294 179.155 176.870 -0.016 0.000 1.077 66 L CA 1.855 56.674 54.840 -0.035 0.000 0.747 66 L CB -0.566 41.473 42.059 -0.033 0.000 0.896 66 L HN 0.109 nan 8.230 nan 0.000 0.432 67 R N -0.363 120.060 120.500 -0.128 0.000 2.081 67 R HA -0.228 4.113 4.340 0.000 0.000 0.235 67 R C 2.440 178.414 176.300 -0.543 0.000 1.131 67 R CA 1.858 57.705 56.100 -0.422 0.000 0.960 67 R CB -0.263 29.627 30.300 -0.683 0.000 0.856 67 R HN 0.343 nan 8.270 nan 0.000 0.436 68 K N -0.497 119.701 120.400 -0.337 0.000 2.103 68 K HA -0.234 4.086 4.320 0.000 0.000 0.207 68 K C 1.991 178.559 176.600 -0.053 0.000 1.048 68 K CA 1.768 57.945 56.287 -0.184 0.000 0.930 68 K CB -0.339 32.098 32.500 -0.105 0.000 0.716 68 K HN 0.309 nan 8.250 nan 0.000 0.444 69 Y N 0.508 120.716 120.300 -0.153 0.000 2.163 69 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 69 Y C 1.835 177.622 175.900 -0.189 0.000 1.136 69 Y CA 1.378 59.397 58.100 -0.135 0.000 1.147 69 Y CB -0.317 38.074 38.460 -0.116 0.000 0.987 69 Y HN 0.073 nan 8.280 nan 0.000 0.509 70 L N -0.302 120.827 121.223 -0.156 0.000 1.994 70 L HA -0.175 4.165 4.340 0.000 0.000 0.208 70 L C 2.030 178.545 176.870 -0.591 0.000 1.071 70 L CA 1.852 56.455 54.840 -0.394 0.000 0.745 70 L CB -1.399 40.626 42.059 -0.056 0.000 0.892 70 L HN 0.251 nan 8.230 nan 0.000 0.431 71 F N 0.291 119.948 119.950 -0.489 0.000 2.269 71 F HA -0.154 4.373 4.527 0.000 0.000 0.301 71 F C 2.301 177.899 175.800 -0.335 0.000 1.082 71 F CA 0.958 58.748 58.000 -0.350 0.000 1.360 71 F CB -1.155 37.781 39.000 -0.107 0.000 1.041 71 F HN 0.234 nan 8.300 nan 0.000 0.512 72 D N -0.201 120.138 120.400 -0.101 0.000 2.117 72 D HA -0.124 4.516 4.640 0.000 0.000 0.198 72 D C 2.578 178.697 176.300 -0.301 0.000 0.982 72 D CA 0.976 54.913 54.000 -0.104 0.000 0.828 72 D CB -0.548 40.181 40.800 -0.117 0.000 0.967 72 D HN 0.067 nan 8.370 nan 0.000 0.464 73 V N 0.949 120.527 119.914 -0.561 0.000 2.490 73 V HA -0.235 3.885 4.120 0.000 0.000 0.250 73 V C 2.048 177.715 176.094 -0.712 0.000 1.061 73 V CA 1.167 63.103 62.300 -0.605 0.000 1.064 73 V CB -0.504 30.903 31.823 -0.694 0.000 0.670 73 V HN 0.054 nan 8.190 nan 0.000 0.461 74 F N -0.140 119.271 119.950 -0.899 0.000 2.075 74 F HA -0.127 4.400 4.527 0.000 0.000 0.297 74 F C 2.562 177.685 175.800 -1.128 0.000 1.113 74 F CA 1.381 58.423 58.000 -1.597 0.000 1.218 74 F CB -1.495 36.425 39.000 -1.800 0.000 0.984 74 F HN 0.246 nan 8.300 nan 0.000 0.472 75 H N -1.030 117.805 119.070 -0.390 0.000 2.319 75 H HA -0.151 4.405 4.556 0.000 0.000 0.297 75 H C 2.544 177.726 175.328 -0.243 0.000 1.097 75 H CA 1.797 57.706 56.048 -0.232 0.000 1.285 75 H CB -0.775 28.966 29.762 -0.036 0.000 1.368 75 H HN 0.211 nan 8.280 nan 0.000 0.495 76 S N -0.280 115.356 115.700 -0.108 0.000 2.383 76 S HA -0.107 4.363 4.470 0.000 0.000 0.227 76 S C 2.140 176.694 174.600 -0.076 0.000 1.026 76 S CA 1.442 59.598 58.200 -0.073 0.000 0.981 76 S CB -0.155 62.992 63.200 -0.088 0.000 0.818 76 S HN 0.453 nan 8.310 nan 0.000 0.472 77 T N 1.962 116.398 114.554 -0.196 0.000 2.737 77 T HA 0.031 4.381 4.350 0.000 0.000 0.265 77 T C 2.051 176.696 174.700 -0.093 0.000 1.038 77 T CA 1.284 63.295 62.100 -0.148 0.000 1.144 77 T CB -0.644 68.047 68.868 -0.295 0.000 0.866 77 T HN 0.483 nan 8.240 nan 0.000 0.434 78 A N 1.260 123.931 122.820 -0.247 0.000 2.070 78 A HA -0.048 4.272 4.320 0.000 0.000 0.220 78 A C 2.285 179.904 177.584 0.059 0.000 1.159 78 A CA 1.286 53.164 52.037 -0.264 0.000 0.656 78 A CB -0.485 17.912 19.000 -1.004 0.000 0.800 78 A HN 0.364 nan 8.150 nan 0.000 0.453 79 R N -0.503 120.037 120.500 0.065 0.000 2.066 79 R HA -0.060 4.281 4.340 0.000 0.000 0.224 79 R C 2.557 178.979 176.300 0.203 0.000 1.122 79 R CA 1.508 57.701 56.100 0.155 0.000 0.974 79 R CB -0.322 30.043 30.300 0.107 0.000 0.871 79 R HN 0.409 nan 8.270 nan 0.000 0.435 80 K N 0.431 120.959 120.400 0.212 0.000 2.074 80 K HA -0.163 4.157 4.320 0.000 0.000 0.209 80 K C 1.810 178.595 176.600 0.308 0.000 1.048 80 K CA 1.989 58.423 56.287 0.244 0.000 0.926 80 K CB -1.142 31.525 32.500 0.279 0.000 0.713 80 K HN 0.341 nan 8.250 nan 0.000 0.444 81 F N -0.204 119.846 119.950 0.167 0.000 2.780 81 F HA 0.249 4.776 4.527 0.000 0.000 0.299 81 F C 1.697 177.735 175.800 0.396 0.000 1.146 81 F CA 0.403 58.569 58.000 0.276 0.000 1.428 81 F CB 0.406 39.557 39.000 0.252 0.000 1.115 81 F HN 0.428 nan 8.300 nan 0.000 0.583 82 G N 0.588 109.668 108.800 0.467 0.000 2.212 82 G HA2 -0.294 3.666 3.960 0.000 0.000 0.255 82 G HA3 -0.294 3.666 3.960 0.000 0.000 0.255 82 G C -0.210 174.894 174.900 0.340 0.000 1.062 82 G CA -0.550 44.740 45.100 0.317 0.000 0.815 82 G HN 0.157 nan 8.290 nan 0.000 0.497 83 F N 0.332 120.423 119.950 0.235 0.000 2.403 83 F HA 0.620 5.147 4.527 0.000 0.000 0.326 83 F C 0.890 176.908 175.800 0.364 0.000 1.081 83 F CA -0.891 57.289 58.000 0.300 0.000 1.041 83 F CB 1.190 40.365 39.000 0.292 0.000 1.234 83 F HN 0.136 nan 8.300 nan 0.000 0.503 84 E N 0.674 121.174 120.200 0.501 0.000 2.171 84 E HA 0.207 4.557 4.350 0.000 0.000 0.271 84 E C -0.942 175.776 176.600 0.197 0.000 0.916 84 E CA -0.826 55.744 56.400 0.283 0.000 0.774 84 E CB 1.952 31.652 29.700 0.001 0.000 1.128 84 E HN 0.512 nan 8.360 nan 0.000 0.403 85 E N 2.533 122.716 120.200 -0.028 0.000 2.354 85 E HA 0.142 4.492 4.350 0.000 0.000 0.269 85 E C -1.265 175.148 176.600 -0.311 0.000 1.036 85 E CA -0.159 55.921 56.400 -0.533 0.000 0.876 85 E CB 0.569 29.915 29.700 -0.589 0.000 1.009 85 E HN 0.418 nan 8.360 nan 0.000 0.416 86 Y N 0.831 120.893 120.300 -0.396 0.000 2.605 86 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 86 Y C -1.034 174.773 175.900 -0.156 0.000 1.036 86 Y CA -1.237 56.671 58.100 -0.319 0.000 1.065 86 Y CB 1.756 39.992 38.460 -0.373 0.000 1.288 86 Y HN 0.287 nan 8.280 nan 0.000 0.481 87 D N 0.169 120.539 120.400 -0.050 0.000 2.661 87 D HA 0.582 5.223 4.640 0.000 0.000 0.228 87 D C -1.506 174.859 176.300 0.108 0.000 1.210 87 D CA -0.283 53.678 54.000 -0.065 0.000 0.826 87 D CB 2.589 43.340 40.800 -0.081 0.000 1.542 87 D HN 0.864 nan 8.370 nan 0.000 0.447 88 S N 1.001 116.767 115.700 0.110 0.000 2.667 88 S HA 0.871 5.341 4.470 0.000 0.000 0.292 88 S C -2.757 171.893 174.600 0.085 0.000 1.126 88 S CA -1.331 56.940 58.200 0.118 0.000 0.881 88 S CB 1.499 64.794 63.200 0.159 0.000 1.132 88 S HN 0.219 nan 8.310 nan 0.000 0.492 89 P HA 0.139 nan 4.420 nan 0.000 0.269 89 P C 1.228 178.579 177.300 0.084 0.000 1.215 89 P CA -0.567 62.574 63.100 0.069 0.000 0.780 89 P CB 0.322 32.058 31.700 0.061 0.000 0.898 90 V N -0.739 119.220 119.914 0.075 0.000 2.970 90 V HA -0.025 4.095 4.120 0.000 0.000 0.260 90 V C 0.841 176.975 176.094 0.067 0.000 1.100 90 V CA 1.060 63.409 62.300 0.082 0.000 1.122 90 V CB -0.906 30.953 31.823 0.060 0.000 0.721 90 V HN 0.248 nan 8.190 nan 0.000 0.483 91 L N 1.964 123.224 121.223 0.062 0.000 2.264 91 L HA 0.562 4.902 4.340 0.000 0.000 0.287 91 L C -0.054 176.860 176.870 0.072 0.000 1.039 91 L CA 0.216 55.089 54.840 0.056 0.000 0.829 91 L CB 0.538 42.638 42.059 0.068 0.000 1.211 91 L HN 0.283 nan 8.230 nan 0.000 0.427 92 E N 1.473 121.736 120.200 0.106 0.000 2.339 92 E HA 0.322 4.672 4.350 0.000 0.000 0.262 92 E C -0.811 175.835 176.600 0.077 0.000 0.934 92 E CA -0.694 55.769 56.400 0.105 0.000 0.802 92 E CB 2.055 31.843 29.700 0.147 0.000 1.275 92 E HN 0.400 nan 8.360 nan 0.000 0.427 93 S N 0.386 116.094 115.700 0.014 0.000 2.549 93 S HA -0.056 4.414 4.470 0.000 0.000 0.283 93 S C 1.160 175.761 174.600 0.001 0.000 1.320 93 S CA 0.097 58.282 58.200 -0.025 0.000 1.058 93 S CB 0.621 63.781 63.200 -0.068 0.000 0.882 93 S HN 0.594 nan 8.310 nan 0.000 0.498 94 E N 3.419 123.616 120.200 -0.005 0.000 2.070 94 E HA -0.229 4.121 4.350 0.000 0.000 0.197 94 E C 2.227 178.850 176.600 0.037 0.000 1.004 94 E CA 1.782 58.215 56.400 0.055 0.000 0.805 94 E CB -0.493 29.196 29.700 -0.019 0.000 0.744 94 E HN 0.950 nan 8.360 nan 0.000 0.451 95 E N 0.782 120.960 120.200 -0.037 0.000 2.169 95 E HA -0.263 4.087 4.350 0.000 0.000 0.202 95 E C 1.857 178.431 176.600 -0.044 0.000 1.016 95 E CA 1.673 58.048 56.400 -0.042 0.000 0.817 95 E CB -1.085 28.576 29.700 -0.065 0.000 0.736 95 E HN 0.277 nan 8.360 nan 0.000 0.462 96 L N -1.089 120.049 121.223 -0.141 0.000 2.046 96 L HA -0.066 4.274 4.340 0.000 0.000 0.208 96 L C 2.371 179.090 176.870 -0.252 0.000 1.077 96 L CA 1.949 56.616 54.840 -0.288 0.000 0.747 96 L CB -0.317 41.355 42.059 -0.645 0.000 0.896 96 L HN 0.546 nan 8.230 nan 0.000 0.432 97 Y N -2.299 118.042 120.300 0.069 0.000 2.389 97 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 97 Y C 2.280 178.199 175.900 0.033 0.000 1.117 97 Y CA 0.627 58.764 58.100 0.062 0.000 1.195 97 Y CB -0.371 38.106 38.460 0.027 0.000 1.076 97 Y HN 0.020 nan 8.280 nan 0.000 0.548 98 I N 0.370 121.030 120.570 0.149 0.000 2.264 98 I HA -0.335 3.835 4.170 0.000 0.000 0.248 98 I C 2.645 178.775 176.117 0.021 0.000 1.111 98 I CA 1.402 62.741 61.300 0.065 0.000 1.382 98 I CB -0.091 37.930 38.000 0.036 0.000 1.060 98 I HN 0.159 nan 8.210 nan 0.000 0.418 99 R N 0.895 121.401 120.500 0.011 0.000 2.237 99 R HA -0.174 4.166 4.340 0.000 0.000 0.219 99 R C 2.202 178.432 176.300 -0.117 0.000 1.080 99 R CA 1.470 57.537 56.100 -0.054 0.000 0.995 99 R CB -0.058 30.206 30.300 -0.059 0.000 0.875 99 R HN 0.399 nan 8.270 nan 0.000 0.462 100 K N -0.372 119.999 120.400 -0.048 0.000 2.056 100 K HA 0.156 4.476 4.320 0.000 0.000 0.205 100 K C 1.754 178.329 176.600 -0.042 0.000 1.035 100 K CA 0.985 57.235 56.287 -0.061 0.000 0.955 100 K CB -0.660 31.871 32.500 0.051 0.000 0.769 100 K HN 0.291 nan 8.250 nan 0.000 0.447 101 A N -0.795 122.018 122.820 -0.012 0.000 2.197 101 A HA 0.542 4.862 4.320 0.000 0.000 0.210 101 A C 1.384 178.956 177.584 -0.021 0.000 1.180 101 A CA 1.183 53.205 52.037 -0.026 0.000 0.846 101 A CB -0.186 18.798 19.000 -0.026 0.000 0.884 101 A HN 1.791 nan 8.150 nan 0.000 0.487 102 G N -0.704 108.089 108.800 -0.011 0.000 2.592 102 G HA2 -0.120 3.841 3.960 0.000 0.000 0.684 102 G HA3 -0.120 3.841 3.960 0.000 0.000 0.684 102 G C 0.047 174.945 174.900 -0.004 0.000 1.291 102 G CA -0.028 45.065 45.100 -0.012 0.000 0.891 102 G HN 0.163 nan 8.290 nan 0.000 0.544 103 E N 0.439 120.635 120.200 -0.007 0.000 2.265 103 E HA -0.104 4.246 4.350 0.000 0.000 0.196 103 E C 2.280 178.876 176.600 -0.006 0.000 0.996 103 E CA 1.568 57.965 56.400 -0.005 0.000 0.832 103 E CB -0.108 29.587 29.700 -0.009 0.000 0.756 103 E HN 0.777 nan 8.360 nan 0.000 0.491 104 E N 1.584 121.779 120.200 -0.009 0.000 2.097 104 E HA -0.253 4.097 4.350 0.000 0.000 0.196 104 E C 2.222 178.816 176.600 -0.009 0.000 1.000 104 E CA 1.697 58.090 56.400 -0.011 0.000 0.804 104 E CB -0.897 28.794 29.700 -0.016 0.000 0.740 104 E HN 0.535 nan 8.360 nan 0.000 0.454 105 I N 1.128 121.694 120.570 -0.006 0.000 2.756 105 I HA -0.148 4.023 4.170 0.000 0.000 0.262 105 I C 2.262 178.373 176.117 -0.010 0.000 1.225 105 I CA 1.540 62.836 61.300 -0.007 0.000 1.472 105 I CB -1.082 36.920 38.000 0.003 0.000 1.094 105 I HN 0.162 nan 8.210 nan 0.000 0.454 106 T N -0.634 113.917 114.554 -0.006 0.000 2.803 106 T HA -0.197 4.153 4.350 0.000 0.000 0.269 106 T C 1.529 176.212 174.700 -0.029 0.000 1.052 106 T CA 1.827 63.917 62.100 -0.016 0.000 1.136 106 T CB -0.566 68.294 68.868 -0.013 0.000 0.864 106 T HN 0.591 nan 8.240 nan 0.000 0.467 107 E N 0.933 121.124 120.200 -0.015 0.000 2.216 107 E HA 0.016 4.366 4.350 0.000 0.000 0.192 107 E C 2.149 178.763 176.600 0.024 0.000 0.988 107 E CA 0.584 56.983 56.400 -0.001 0.000 0.834 107 E CB -0.018 29.686 29.700 0.007 0.000 0.772 107 E HN 0.615 nan 8.360 nan 0.000 0.479 108 Q N 0.138 119.941 119.800 0.005 0.000 2.246 108 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 108 Q C 0.238 176.234 176.000 -0.007 0.000 0.883 108 Q CA 0.031 55.842 55.803 0.013 0.000 0.952 108 Q CB 0.250 28.983 28.738 -0.007 0.000 1.078 108 Q HN 0.310 nan 8.270 nan 0.000 0.493 109 M N -2.851 116.711 119.600 -0.063 0.000 2.618 109 M HA 0.462 4.942 4.480 0.000 0.000 0.281 109 M C -1.379 174.794 176.300 -0.212 0.000 1.267 109 M CA -0.969 54.276 55.300 -0.092 0.000 0.845 109 M CB 1.338 33.912 32.600 -0.043 0.000 1.732 109 M HN -0.255 nan 8.290 nan 0.000 0.461 110 F N 2.436 122.369 119.950 -0.030 0.000 2.434 110 F HA 0.354 4.881 4.527 0.000 0.000 0.358 110 F C 0.123 175.873 175.800 -0.083 0.000 1.136 110 F CA -0.192 57.760 58.000 -0.080 0.000 1.157 110 F CB -0.121 38.865 39.000 -0.023 0.000 1.167 110 F HN 0.471 nan 8.300 nan 0.000 0.539 111 N N 4.814 123.531 118.700 0.028 0.000 2.466 111 N HA 0.668 5.408 4.740 0.000 0.000 0.294 111 N C -0.682 174.874 175.510 0.078 0.000 1.129 111 N CA -0.397 52.613 53.050 -0.066 0.000 0.931 111 N CB 2.297 40.745 38.487 -0.064 0.000 1.193 111 N HN 0.477 nan 8.380 nan 0.000 0.500 112 F N -1.749 118.203 119.950 0.004 0.000 2.877 112 F HA 0.658 5.185 4.527 0.000 0.000 0.319 112 F C -1.587 174.225 175.800 0.019 0.000 1.174 112 F CA -1.211 56.789 58.000 0.000 0.000 0.903 112 F CB 0.622 39.617 39.000 -0.010 0.000 1.357 112 F HN 0.124 nan 8.300 nan 0.000 0.472 113 I N 0.539 121.291 120.570 0.302 0.000 2.957 113 I HA 0.777 4.947 4.170 0.000 0.000 0.310 113 I C 0.099 176.353 176.117 0.228 0.000 1.063 113 I CA -0.353 61.057 61.300 0.183 0.000 1.033 113 I CB 2.411 40.480 38.000 0.114 0.000 1.230 113 I HN 0.938 nan 8.210 nan 0.000 0.447 119 R N 2.495 122.922 120.500 -0.123 0.000 2.410 119 R HA 0.537 4.877 4.340 0.000 0.000 0.288 119 R C -0.031 176.200 176.300 -0.116 0.000 1.051 119 R CA -0.646 55.401 56.100 -0.088 0.000 1.021 119 R CB 1.760 32.002 30.300 -0.098 0.000 1.032 119 R HN 0.298 nan 8.270 nan 0.000 0.481 120 V N -1.651 118.142 119.914 -0.203 0.000 3.159 120 V HA 0.983 5.103 4.120 0.000 0.000 0.308 120 V C -1.094 174.716 176.094 -0.473 0.000 1.190 120 V CA -0.980 61.160 62.300 -0.265 0.000 1.037 120 V CB 2.060 33.748 31.823 -0.225 0.000 1.060 120 V HN 0.893 nan 8.190 nan 0.000 0.437 121 A N 1.972 124.623 122.820 -0.282 0.000 2.587 121 A HA 0.852 5.172 4.320 0.000 0.000 0.293 121 A C -1.087 176.436 177.584 -0.101 0.000 1.087 121 A CA -0.906 50.991 52.037 -0.234 0.000 0.692 121 A CB 1.701 20.645 19.000 -0.094 0.000 1.291 121 A HN 1.134 nan 8.150 nan 0.000 0.407 122 L N 2.601 123.797 121.223 -0.045 0.000 2.313 122 L HA 0.333 4.673 4.340 0.000 0.000 0.282 122 L C 1.218 178.095 176.870 0.011 0.000 1.092 122 L CA -0.618 54.209 54.840 -0.021 0.000 0.831 122 L CB 0.505 42.461 42.059 -0.172 0.000 1.159 122 L HN 0.923 nan 8.230 nan 0.000 0.442 123 R N 4.828 125.338 120.500 0.017 0.000 2.697 123 R HA 0.043 4.384 4.340 0.000 0.000 0.265 123 R C -2.157 174.093 176.300 -0.082 0.000 1.009 123 R CA -0.845 55.169 56.100 -0.144 0.000 1.099 123 R CB 0.225 30.595 30.300 0.117 0.000 0.965 123 R HN 0.365 nan 8.270 nan 0.000 0.428 124 P HA 0.047 nan 4.420 nan 0.000 0.252 124 P C -0.859 176.442 177.300 0.002 0.000 1.211 124 P CA 0.608 63.674 63.100 -0.058 0.000 0.824 124 P CB 0.494 32.134 31.700 -0.099 0.000 1.077 125 E N -2.235 117.973 120.200 0.014 0.000 2.413 125 E HA 0.441 4.791 4.350 0.000 0.000 0.277 125 E C 0.236 176.932 176.600 0.159 0.000 0.958 125 E CA -0.910 55.546 56.400 0.094 0.000 0.779 125 E CB 0.709 30.460 29.700 0.084 0.000 1.278 125 E HN -0.360 nan 8.360 nan 0.000 0.456 126 M N 0.966 120.653 119.600 0.144 0.000 2.394 126 M HA 0.033 4.513 4.480 0.000 0.000 0.266 126 M C 1.440 177.845 176.300 0.174 0.000 1.098 126 M CA 1.842 57.243 55.300 0.168 0.000 1.149 126 M CB -0.435 32.257 32.600 0.154 0.000 1.369 126 M HN 0.769 nan 8.290 nan 0.000 0.450 127 T N 1.312 115.954 114.554 0.145 0.000 2.653 127 T HA -0.120 4.230 4.350 0.000 0.000 0.268 127 T C -0.859 173.831 174.700 -0.016 0.000 1.035 127 T CA 1.931 64.085 62.100 0.090 0.000 1.154 127 T CB -1.789 67.123 68.868 0.074 0.000 0.862 127 T HN 0.294 nan 8.240 nan 0.000 0.441 128 P HA 0.032 nan 4.420 nan 0.000 0.223 128 P C 1.338 178.401 177.300 -0.396 0.000 1.144 128 P CA 0.909 63.818 63.100 -0.319 0.000 0.783 128 P CB -0.116 31.439 31.700 -0.241 0.000 0.771 129 S N -0.965 114.656 115.700 -0.132 0.000 2.421 129 S HA -0.022 4.448 4.470 0.000 0.000 0.224 129 S C 1.650 176.224 174.600 -0.044 0.000 1.035 129 S CA 0.198 58.359 58.200 -0.065 0.000 0.953 129 S CB -1.022 62.231 63.200 0.089 0.000 0.810 129 S HN 0.075 nan 8.310 nan 0.000 0.497 130 L N 2.824 124.039 121.223 -0.013 0.000 1.971 130 L HA -0.128 4.212 4.340 0.000 0.000 0.215 130 L C 2.410 179.150 176.870 -0.216 0.000 1.072 130 L CA 2.166 56.927 54.840 -0.132 0.000 0.758 130 L CB -1.245 40.751 42.059 -0.105 0.000 0.889 130 L HN 0.254 nan 8.230 nan 0.000 0.433 131 A N -0.349 122.330 122.820 -0.234 0.000 1.859 131 A HA -0.331 3.989 4.320 0.000 0.000 0.217 131 A C 2.564 179.993 177.584 -0.257 0.000 1.198 131 A CA 2.332 54.211 52.037 -0.262 0.000 0.629 131 A CB -0.892 17.881 19.000 -0.378 0.000 0.830 131 A HN 0.563 nan 8.150 nan 0.000 0.446 132 R N -0.743 119.569 120.500 -0.314 0.000 2.103 132 R HA -0.218 4.122 4.340 0.000 0.000 0.242 132 R C 2.429 178.661 176.300 -0.114 0.000 1.142 132 R CA 2.043 58.012 56.100 -0.219 0.000 0.960 132 R CB -0.282 29.886 30.300 -0.219 0.000 0.858 132 R HN 0.741 nan 8.270 nan 0.000 0.439 133 Q N -0.026 119.723 119.800 -0.084 0.000 2.049 133 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 133 Q C 2.350 178.320 176.000 -0.050 0.000 0.971 133 Q CA 1.280 57.085 55.803 0.003 0.000 0.833 133 Q CB -0.010 28.814 28.738 0.144 0.000 0.896 133 Q HN 0.373 nan 8.270 nan 0.000 0.434 134 L N 0.642 121.737 121.223 -0.214 0.000 2.043 134 L HA -0.254 4.086 4.340 0.000 0.000 0.212 134 L C 2.382 179.161 176.870 -0.152 0.000 1.075 134 L CA 1.119 55.776 54.840 -0.304 0.000 0.752 134 L CB -0.504 41.301 42.059 -0.424 0.000 0.891 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 L N -0.579 120.574 121.223 -0.117 0.000 2.046 135 L HA -0.210 4.130 4.340 0.000 0.000 0.208 135 L C 2.891 179.737 176.870 -0.041 0.000 1.077 135 L CA 1.171 55.971 54.840 -0.068 0.000 0.747 135 L CB -0.824 41.203 42.059 -0.053 0.000 0.896 135 L HN 0.271 nan 8.230 nan 0.000 0.432 136 A N 0.028 122.829 122.820 -0.031 0.000 1.986 136 A HA -0.222 4.098 4.320 0.000 0.000 0.220 136 A C 2.314 179.903 177.584 0.009 0.000 1.171 136 A CA 1.677 53.712 52.037 -0.004 0.000 0.640 136 A CB -0.316 18.691 19.000 0.011 0.000 0.811 136 A HN 0.366 nan 8.150 nan 0.000 0.451 137 K N -1.599 118.807 120.400 0.010 0.000 2.137 137 K HA 0.218 4.538 4.320 0.000 0.000 0.202 137 K C 1.547 178.148 176.600 0.001 0.000 1.052 137 K CA 0.626 56.927 56.287 0.022 0.000 0.961 137 K CB -0.345 32.183 32.500 0.048 0.000 0.741 137 K HN 0.625 nan 8.250 nan 0.000 0.452 138 G N 0.557 109.345 108.800 -0.021 0.000 2.523 138 G HA2 -0.447 3.513 3.960 0.000 0.000 0.271 138 G HA3 -0.447 3.513 3.960 0.000 0.000 0.271 138 G C 0.875 175.761 174.900 -0.022 0.000 1.146 138 G CA 0.786 45.873 45.100 -0.021 0.000 0.961 138 G HN 0.397 nan 8.290 nan 0.000 0.549 139 R N 0.256 120.749 120.500 -0.012 0.000 2.313 139 R HA 0.551 4.891 4.340 0.000 0.000 0.199 139 R C 2.611 178.910 176.300 -0.002 0.000 0.958 139 R CA 2.288 58.382 56.100 -0.010 0.000 1.047 139 R CB -0.786 29.511 30.300 -0.006 0.000 0.955 139 R HN 1.991 nan 8.270 nan 0.000 0.481 140 S N -0.633 115.069 115.700 0.004 0.000 2.556 140 S HA 0.248 4.718 4.470 0.000 0.000 0.216 140 S C 0.674 175.290 174.600 0.027 0.000 0.970 140 S CA -0.389 57.821 58.200 0.016 0.000 0.912 140 S CB -0.094 63.118 63.200 0.021 0.000 0.790 140 S HN 0.420 nan 8.310 nan 0.000 0.504 141 L N 3.528 124.760 121.223 0.014 0.000 2.360 141 L HA 0.406 4.746 4.340 0.000 0.000 0.276 141 L C -0.543 176.333 176.870 0.011 0.000 1.121 141 L CA -0.568 54.284 54.840 0.020 0.000 0.845 141 L CB 0.984 43.016 42.059 -0.044 0.000 1.143 141 L HN 0.457 nan 8.230 nan 0.000 0.452 142 L N 4.915 126.162 121.223 0.040 0.000 2.312 142 L HA 0.418 4.758 4.340 0.000 0.000 0.287 142 L C -0.389 176.491 176.870 0.016 0.000 1.091 142 L CA -0.309 54.549 54.840 0.031 0.000 0.846 142 L CB 0.109 42.197 42.059 0.048 0.000 1.219 142 L HN 0.435 nan 8.230 nan 0.000 0.439 143 L N 4.367 125.586 121.223 -0.007 0.000 2.350 143 L HA 0.512 4.852 4.340 0.000 0.000 0.275 143 L C -1.447 175.416 176.870 -0.013 0.000 1.099 143 L CA -1.730 53.095 54.840 -0.024 0.000 0.808 143 L CB 0.540 42.578 42.059 -0.035 0.000 1.149 143 L HN 0.533 nan 8.230 nan 0.000 0.442 144 P HA 0.347 nan 4.420 nan 0.000 0.279 144 P C -1.184 176.094 177.300 -0.036 0.000 1.239 144 P CA -0.432 62.645 63.100 -0.038 0.000 0.789 144 P CB 1.413 33.091 31.700 -0.037 0.000 0.933 145 A N 2.917 125.695 122.820 -0.072 0.000 2.331 145 A HA 0.533 4.853 4.320 0.000 0.000 0.320 145 A C -0.252 177.291 177.584 -0.068 0.000 1.138 145 A CA -0.723 51.295 52.037 -0.031 0.000 0.790 145 A CB 0.997 19.911 19.000 -0.144 0.000 1.206 145 A HN 0.479 nan 8.150 nan 0.000 0.470 146 K N 2.654 123.074 120.400 0.034 0.000 2.527 146 K HA 0.277 4.597 4.320 0.000 0.000 0.240 146 K C -1.917 174.818 176.600 0.226 0.000 0.989 146 K CA -0.132 55.989 56.287 -0.276 0.000 0.985 146 K CB 1.199 33.099 32.500 -1.001 0.000 1.221 146 K HN 0.643 nan 8.250 nan 0.000 0.458 147 W N 3.058 124.426 121.300 0.114 0.000 2.573 147 W HA 0.303 4.963 4.660 0.000 0.000 0.326 147 W C -0.045 176.851 176.519 0.628 0.000 1.049 147 W CA -0.969 56.575 57.345 0.332 0.000 1.220 147 W CB 0.702 30.194 29.460 0.053 0.000 1.373 147 W HN 0.428 nan 8.180 nan 0.000 0.507 148 Y N 0.298 120.998 120.300 0.667 0.000 2.602 148 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 148 Y C -0.589 175.351 175.900 0.066 0.000 1.029 148 Y CA -1.641 56.699 58.100 0.399 0.000 1.080 148 Y CB 1.833 40.492 38.460 0.331 0.000 1.284 148 Y HN 0.353 nan 8.280 nan 0.000 0.485 149 S N 1.378 116.992 115.700 -0.143 0.000 2.552 149 S HA 0.561 5.031 4.470 0.000 0.000 0.272 149 S C -1.358 173.161 174.600 -0.134 0.000 1.150 149 S CA -0.937 56.979 58.200 -0.474 0.000 0.849 149 S CB 0.846 63.485 63.200 -0.935 0.000 1.113 149 S HN 0.799 nan 8.310 nan 0.000 0.458 150 I N 1.318 121.785 120.570 -0.171 0.000 3.010 150 I HA 0.305 4.476 4.170 0.000 0.000 0.330 150 I C -2.409 173.702 176.117 -0.009 0.000 1.334 150 I CA -1.889 59.314 61.300 -0.161 0.000 0.945 150 I CB 0.315 38.037 38.000 -0.464 0.000 2.027 150 I HN 0.388 nan 8.210 nan 0.000 0.564 151 P HA 0.033 nan 4.420 nan 0.000 0.272 151 P C -0.683 176.602 177.300 -0.026 0.000 1.230 151 P CA -0.104 63.006 63.100 0.015 0.000 0.788 151 P CB 1.146 32.835 31.700 -0.019 0.000 0.949 152 Q N 0.589 120.299 119.800 -0.150 0.000 2.243 152 Q HA 0.392 4.732 4.340 0.000 0.000 0.252 152 Q C -1.231 174.567 176.000 -0.337 0.000 0.909 152 Q CA -0.305 55.158 55.803 -0.566 0.000 0.922 152 Q CB 0.661 29.007 28.738 -0.654 0.000 1.215 152 Q HN 0.509 nan 8.270 nan 0.000 0.427 153 C N 3.357 122.294 119.300 -0.606 0.000 2.712 153 C HA 0.583 5.043 4.460 0.000 0.000 0.308 153 C C -1.435 173.226 174.990 -0.549 0.000 1.201 153 C CA -0.799 57.982 59.018 -0.395 0.000 1.554 153 C CB 0.685 28.184 27.740 -0.401 0.000 2.117 153 C HN 0.907 nan 8.230 nan 0.000 0.480 154 W N 1.423 122.662 121.300 -0.103 0.000 2.683 154 W HA 0.692 5.352 4.660 0.000 0.000 0.329 154 W C 0.092 176.752 176.519 0.235 0.000 1.037 154 W CA -0.409 56.975 57.345 0.066 0.000 1.232 154 W CB 0.913 30.365 29.460 -0.013 0.000 1.390 154 W HN 0.448 nan 8.180 nan 0.000 0.465 155 R N 3.062 123.864 120.500 0.503 0.000 2.483 155 R HA 0.268 4.608 4.340 0.000 0.000 0.303 155 R C -1.424 175.086 176.300 0.350 0.000 0.987 155 R CA -1.022 55.285 56.100 0.345 0.000 0.881 155 R CB 1.099 31.511 30.300 0.187 0.000 1.177 155 R HN 0.518 nan 8.270 nan 0.000 0.451 156 Y N 4.115 124.331 120.300 -0.141 0.000 2.587 156 Y HA 0.146 4.696 4.550 0.000 0.000 0.344 156 Y C -0.340 175.470 175.900 -0.151 0.000 1.061 156 Y CA 0.869 58.702 58.100 -0.445 0.000 1.370 156 Y CB 0.319 38.232 38.460 -0.912 0.000 1.163 156 Y HN 0.597 nan 8.280 nan 0.000 0.527 157 E N 2.783 122.787 120.200 -0.325 0.000 2.421 157 E HA 0.662 5.012 4.350 0.000 0.000 0.265 157 E C -1.227 175.203 176.600 -0.284 0.000 0.990 157 E CA -0.980 55.260 56.400 -0.267 0.000 0.874 157 E CB 1.704 31.348 29.700 -0.093 0.000 1.646 157 E HN 0.561 nan 8.360 nan 0.000 0.451 158 A N 0.598 123.312 122.820 -0.175 0.000 2.304 158 A HA 0.406 4.726 4.320 0.000 0.000 0.271 158 A C 0.675 178.222 177.584 -0.062 0.000 1.091 158 A CA 0.031 51.996 52.037 -0.120 0.000 0.812 158 A CB 0.228 19.175 19.000 -0.088 0.000 1.056 158 A HN 0.422 nan 8.150 nan 0.000 0.489 159 I N -0.004 120.544 120.570 -0.036 0.000 2.962 159 I HA -0.023 4.147 4.170 0.000 0.000 0.246 159 I C 2.509 178.623 176.117 -0.005 0.000 1.091 159 I CA 2.064 63.359 61.300 -0.008 0.000 1.469 159 I CB -0.522 37.484 38.000 0.010 0.000 1.324 159 I HN 0.741 nan 8.210 nan 0.000 0.461 160 T N -0.792 113.758 114.554 -0.007 0.000 3.308 160 T HA 0.098 4.448 4.350 0.000 0.000 0.255 160 T C 1.077 175.772 174.700 -0.008 0.000 1.162 160 T CA 0.492 62.590 62.100 -0.004 0.000 1.031 160 T CB -0.977 67.889 68.868 -0.002 0.000 0.973 160 T HN 0.267 nan 8.240 nan 0.000 0.544 161 R N 0.092 120.584 120.500 -0.014 0.000 3.194 161 R HA 0.742 5.082 4.340 0.000 0.000 0.306 161 R C 1.332 177.624 176.300 -0.014 0.000 1.347 161 R CA 0.034 56.124 56.100 -0.016 0.000 1.540 161 R CB -1.057 29.228 30.300 -0.025 0.000 1.352 161 R HN 0.820 nan 8.270 nan 0.000 0.621 162 G N 0.975 109.772 108.800 -0.005 0.000 3.692 162 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 162 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 162 G C 0.506 175.408 174.900 0.004 0.000 1.733 162 G CA 0.076 45.176 45.100 0.000 0.000 1.144 162 G HN 0.757 nan 8.290 nan 0.000 0.602 163 R N 1.377 121.875 120.500 -0.004 0.000 2.822 163 R HA 0.536 4.876 4.340 0.000 0.000 0.277 163 R C 1.226 177.534 176.300 0.014 0.000 1.102 163 R CA 0.589 56.690 56.100 0.001 0.000 1.207 163 R CB 0.131 30.426 30.300 -0.007 0.000 1.139 163 R HN 0.741 nan 8.270 nan 0.000 0.557 164 R N 0.535 121.053 120.500 0.030 0.000 2.698 164 R HA 0.263 4.603 4.340 0.000 0.000 0.422 164 R C 0.149 176.481 176.300 0.055 0.000 1.073 164 R CA -0.475 55.649 56.100 0.039 0.000 1.054 164 R CB 0.379 30.698 30.300 0.033 0.000 1.373 164 R HN 0.686 nan 8.270 nan 0.000 0.593 165 R N -0.117 120.439 120.500 0.094 0.000 3.869 165 R HA -0.240 4.100 4.340 0.000 0.000 0.319 165 R C 0.016 176.331 176.300 0.026 0.000 0.754 165 R CA 2.472 58.684 56.100 0.186 0.000 1.769 165 R CB -0.946 29.538 30.300 0.306 0.000 1.968 165 R HN 0.614 nan 8.270 nan 0.000 0.505 166 E N 1.507 121.591 120.200 -0.192 0.000 2.248 166 E HA 0.247 4.597 4.350 0.000 0.000 0.267 166 E C -1.288 175.162 176.600 -0.251 0.000 0.877 166 E CA -0.563 55.462 56.400 -0.626 0.000 0.759 166 E CB 1.534 30.637 29.700 -0.995 0.000 1.182 166 E HN 0.396 nan 8.360 nan 0.000 0.418 167 H N 2.214 121.052 119.070 -0.386 0.000 3.079 167 H HA 0.306 4.862 4.556 0.000 0.000 0.356 167 H C -1.639 173.592 175.328 -0.162 0.000 1.221 167 H CA -0.647 55.328 56.048 -0.123 0.000 1.185 167 H CB 0.270 30.021 29.762 -0.019 0.000 1.882 167 H HN 0.381 nan 8.280 nan 0.000 0.543 168 Y N 0.996 121.403 120.300 0.179 0.000 2.354 168 Y HA 0.353 4.903 4.550 0.000 0.000 0.322 168 Y C 0.616 176.674 175.900 0.264 0.000 1.253 168 Y CA -0.229 57.983 58.100 0.187 0.000 1.272 168 Y CB 1.613 40.345 38.460 0.454 0.000 1.255 168 Y HN 0.638 nan 8.280 nan 0.000 0.500 169 Q N 1.742 121.705 119.800 0.271 0.000 2.313 169 Q HA 0.142 4.482 4.340 0.000 0.000 0.260 169 Q C -2.210 173.821 176.000 0.051 0.000 0.972 169 Q CA -0.772 55.157 55.803 0.210 0.000 0.886 169 Q CB 1.141 30.027 28.738 0.245 0.000 1.373 169 Q HN 0.791 nan 8.270 nan 0.000 0.416 170 W N 6.371 127.478 121.300 -0.321 0.000 2.433 170 W HA 0.382 5.043 4.660 0.000 0.000 0.331 170 W C -0.995 175.367 176.519 -0.261 0.000 1.110 170 W CA -0.568 56.465 57.345 -0.519 0.000 1.450 170 W CB 0.235 28.936 29.460 -1.265 0.000 1.348 170 W HN 0.522 nan 8.180 nan 0.000 0.415 171 N N 4.961 123.557 118.700 -0.173 0.000 2.493 171 N HA 0.485 5.225 4.740 0.000 0.000 0.275 171 N C -1.030 174.191 175.510 -0.481 0.000 1.186 171 N CA -0.396 52.490 53.050 -0.274 0.000 0.978 171 N CB 1.398 39.890 38.487 0.009 0.000 1.184 171 N HN 0.339 nan 8.380 nan 0.000 0.487 172 M N 1.562 120.797 119.600 -0.608 0.000 2.265 172 M HA 0.213 4.693 4.480 0.000 0.000 0.262 172 M C -2.334 173.837 176.300 -0.215 0.000 1.026 172 M CA -0.219 54.716 55.300 -0.609 0.000 0.987 172 M CB 1.421 32.985 32.600 -1.727 0.000 1.937 172 M HN 0.378 nan 8.290 nan 0.000 0.481 173 D N 4.466 124.992 120.400 0.210 0.000 2.855 173 D HA 0.548 5.188 4.640 0.000 0.000 0.241 173 D C -1.046 175.375 176.300 0.203 0.000 1.277 173 D CA -0.215 53.899 54.000 0.190 0.000 0.918 173 D CB 1.861 42.758 40.800 0.162 0.000 1.462 173 D HN 0.480 nan 8.370 nan 0.000 0.559 174 I N 2.961 123.619 120.570 0.146 0.000 2.385 174 I HA 0.479 4.649 4.170 0.000 0.000 0.294 174 I C -0.218 175.881 176.117 -0.031 0.000 0.988 174 I CA -0.868 60.450 61.300 0.029 0.000 1.265 174 I CB 1.203 39.244 38.000 0.068 0.000 1.388 174 I HN 0.352 nan 8.210 nan 0.000 0.480 175 I N 3.970 124.482 120.570 -0.097 0.000 2.533 175 I HA 0.728 4.898 4.170 0.000 0.000 0.290 175 I C 0.391 176.449 176.117 -0.098 0.000 1.056 175 I CA -0.068 61.164 61.300 -0.114 0.000 1.057 175 I CB 1.892 39.768 38.000 -0.207 0.000 1.240 175 I HN 0.781 nan 8.210 nan 0.000 0.423 176 G N 4.676 113.437 108.800 -0.064 0.000 2.192 176 G HA2 -0.148 3.812 3.960 0.000 0.000 0.193 176 G HA3 -0.148 3.812 3.960 0.000 0.000 0.193 176 G C -0.284 174.599 174.900 -0.027 0.000 0.999 176 G CA -0.026 45.045 45.100 -0.048 0.000 0.659 176 G HN 0.705 nan 8.290 nan 0.000 0.503 177 V N 2.494 122.396 119.914 -0.020 0.000 2.364 177 V HA 0.384 4.504 4.120 0.000 0.000 0.272 177 V C 1.363 177.458 176.094 0.002 0.000 1.036 177 V CA -0.428 61.869 62.300 -0.005 0.000 0.880 177 V CB 1.505 33.331 31.823 0.005 0.000 0.991 177 V HN 0.163 nan 8.190 nan 0.000 0.460 178 K N 2.168 122.570 120.400 0.004 0.000 2.076 178 K HA 0.018 4.338 4.320 0.000 0.000 0.204 178 K C 1.275 177.884 176.600 0.016 0.000 1.051 178 K CA 0.821 57.113 56.287 0.008 0.000 0.949 178 K CB 0.072 32.576 32.500 0.007 0.000 0.726 178 K HN 0.775 nan 8.250 nan 0.000 0.443 179 S N -0.081 115.632 115.700 0.020 0.000 2.634 179 S HA 0.082 4.552 4.470 0.000 0.000 0.261 179 S C 1.177 175.804 174.600 0.045 0.000 1.271 179 S CA -0.652 57.565 58.200 0.030 0.000 0.985 179 S CB 1.414 64.631 63.200 0.027 0.000 0.968 179 S HN -0.054 nan 8.310 nan 0.000 0.568 180 V N 1.466 121.417 119.914 0.061 0.000 3.573 180 V HA -0.033 4.087 4.120 0.000 0.000 0.270 180 V C 2.250 178.413 176.094 0.115 0.000 1.221 180 V CA 1.322 63.683 62.300 0.101 0.000 1.163 180 V CB -1.203 30.701 31.823 0.134 0.000 0.847 180 V HN 1.033 nan 8.190 nan 0.000 0.468 181 S N 0.475 116.216 115.700 0.068 0.000 2.399 181 S HA -0.206 4.264 4.470 0.000 0.000 0.231 181 S C 2.193 176.828 174.600 0.058 0.000 1.022 181 S CA 1.642 59.867 58.200 0.043 0.000 0.983 181 S CB -0.712 62.504 63.200 0.026 0.000 0.803 181 S HN 0.831 nan 8.310 nan 0.000 0.480 182 S N 2.292 118.036 115.700 0.073 0.000 2.368 182 S HA -0.161 4.309 4.470 0.000 0.000 0.225 182 S C 1.709 176.385 174.600 0.126 0.000 1.030 182 S CA 1.185 59.443 58.200 0.096 0.000 0.999 182 S CB -0.719 62.526 63.200 0.075 0.000 0.844 182 S HN 0.531 nan 8.310 nan 0.000 0.459 183 E N 1.293 121.575 120.200 0.137 0.000 2.070 183 E HA -0.092 4.258 4.350 0.000 0.000 0.197 183 E C 2.165 178.862 176.600 0.161 0.000 1.004 183 E CA 1.402 57.903 56.400 0.168 0.000 0.805 183 E CB -0.816 29.017 29.700 0.223 0.000 0.744 183 E HN 0.387 nan 8.360 nan 0.000 0.451 184 V N 0.910 120.900 119.914 0.127 0.000 2.380 184 V HA -0.299 3.821 4.120 0.000 0.000 0.251 184 V C 2.257 178.266 176.094 -0.142 0.000 1.063 184 V CA 2.152 64.362 62.300 -0.151 0.000 1.055 184 V CB -0.364 31.342 31.823 -0.194 0.000 0.657 184 V HN 0.305 nan 8.190 nan 0.000 0.455 185 E N -0.739 119.449 120.200 -0.020 0.000 2.190 185 E HA -0.025 4.325 4.350 0.000 0.000 0.191 185 E C 2.259 178.939 176.600 0.133 0.000 0.978 185 E CA 0.302 56.732 56.400 0.051 0.000 0.839 185 E CB 0.095 29.895 29.700 0.167 0.000 0.787 185 E HN 0.534 nan 8.360 nan 0.000 0.473 186 L N 0.477 121.775 121.223 0.125 0.000 2.046 186 L HA -0.166 4.174 4.340 0.000 0.000 0.208 186 L C 2.425 179.192 176.870 -0.172 0.000 1.077 186 L CA 0.772 55.717 54.840 0.174 0.000 0.747 186 L CB -0.229 42.059 42.059 0.381 0.000 0.896 186 L HN 0.084 nan 8.230 nan 0.000 0.432 187 V N -1.278 118.413 119.914 -0.373 0.000 2.407 187 V HA -0.306 3.814 4.120 0.000 0.000 0.248 187 V C 2.539 178.404 176.094 -0.383 0.000 1.055 187 V CA 1.616 63.614 62.300 -0.503 0.000 1.049 187 V CB -0.496 31.102 31.823 -0.375 0.000 0.662 187 V HN 0.544 nan 8.190 nan 0.000 0.455 188 C N 0.104 119.257 119.300 -0.245 0.000 2.446 188 C HA -0.038 4.422 4.460 0.000 0.000 0.277 188 C C 3.104 178.027 174.990 -0.113 0.000 1.275 188 C CA 0.710 59.637 59.018 -0.152 0.000 1.727 188 C CB -1.241 26.390 27.740 -0.182 0.000 2.010 188 C HN 0.632 nan 8.230 nan 0.000 0.486 189 A N 0.881 123.588 122.820 -0.188 0.000 1.851 189 A HA -0.060 4.260 4.320 0.000 0.000 0.216 189 A C 2.411 179.795 177.584 -0.332 0.000 1.195 189 A CA 2.566 54.150 52.037 -0.755 0.000 0.622 189 A CB -1.310 17.186 19.000 -0.841 0.000 0.831 189 A HN 0.603 nan 8.150 nan 0.000 0.444 190 A N -0.948 121.656 122.820 -0.360 0.000 1.884 190 A HA -0.278 4.042 4.320 0.000 0.000 0.219 190 A C 2.356 179.856 177.584 -0.140 0.000 1.197 190 A CA 2.059 53.939 52.037 -0.261 0.000 0.637 190 A CB -1.528 17.075 19.000 -0.662 0.000 0.827 190 A HN 0.680 nan 8.150 nan 0.000 0.450 191 C N -1.438 117.587 119.300 -0.459 0.000 2.425 191 C HA -0.072 4.388 4.460 0.000 0.000 0.277 191 C C 3.041 177.572 174.990 -0.766 0.000 1.280 191 C CA 1.492 60.017 59.018 -0.822 0.000 1.744 191 C CB -1.607 25.008 27.740 -1.875 0.000 1.989 191 C HN 0.672 nan 8.230 nan 0.000 0.491 192 T N 1.006 115.293 114.554 -0.445 0.000 2.708 192 T HA -0.108 4.242 4.350 0.000 0.000 0.266 192 T C 2.145 176.835 174.700 -0.016 0.000 1.037 192 T CA 1.632 63.723 62.100 -0.014 0.000 1.146 192 T CB -0.423 68.587 68.868 0.237 0.000 0.865 192 T HN 0.638 nan 8.240 nan 0.000 0.435 193 A N 1.564 124.363 122.820 -0.035 0.000 1.873 193 A HA -0.164 4.156 4.320 0.000 0.000 0.218 193 A C 2.335 179.925 177.584 0.010 0.000 1.193 193 A CA 1.949 53.942 52.037 -0.074 0.000 0.629 193 A CB -0.788 18.165 19.000 -0.077 0.000 0.826 193 A HN 0.484 nan 8.150 nan 0.000 0.447 194 M N -1.385 118.309 119.600 0.155 0.000 2.213 194 M HA -0.217 4.263 4.480 0.000 0.000 0.263 194 M C 2.477 178.940 176.300 0.271 0.000 1.062 194 M CA 1.922 57.383 55.300 0.268 0.000 1.105 194 M CB -0.300 32.535 32.600 0.391 0.000 1.385 194 M HN 0.658 nan 8.290 nan 0.000 0.417 195 Q N -0.173 119.779 119.800 0.253 0.000 2.079 195 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 195 Q C 1.910 178.016 176.000 0.177 0.000 0.974 195 Q CA 1.720 57.712 55.803 0.315 0.000 0.840 195 Q CB 0.163 29.057 28.738 0.260 0.000 0.898 195 Q HN 0.400 nan 8.270 nan 0.000 0.430 196 S N 0.414 116.165 115.700 0.084 0.000 2.428 196 S HA -0.019 4.451 4.470 0.000 0.000 0.230 196 S C 1.705 176.297 174.600 -0.013 0.000 1.014 196 S CA 0.602 58.811 58.200 0.015 0.000 0.957 196 S CB -0.024 63.141 63.200 -0.059 0.000 0.784 196 S HN 0.356 nan 8.310 nan 0.000 0.499 197 L N 0.436 121.654 121.223 -0.010 0.000 2.395 197 L HA 0.144 4.484 4.340 0.000 0.000 0.218 197 L C 1.686 178.621 176.870 0.109 0.000 1.130 197 L CA 0.677 55.533 54.840 0.028 0.000 0.826 197 L CB -0.309 41.767 42.059 0.029 0.000 0.941 197 L HN 0.526 nan 8.230 nan 0.000 0.451 198 G N -0.166 108.703 108.800 0.115 0.000 2.151 198 G HA2 -0.163 3.798 3.960 0.000 0.000 0.140 198 G HA3 -0.163 3.798 3.960 0.000 0.000 0.140 198 G C -0.126 174.843 174.900 0.115 0.000 1.020 198 G CA -0.676 44.493 45.100 0.115 0.000 0.688 198 G HN 0.110 nan 8.290 nan 0.000 0.500 199 L N 2.374 123.687 121.223 0.150 0.000 2.289 199 L HA 0.674 5.014 4.340 0.000 0.000 0.285 199 L C 1.131 178.069 176.870 0.113 0.000 1.049 199 L CA -0.372 54.531 54.840 0.105 0.000 0.804 199 L CB 1.690 43.812 42.059 0.105 0.000 1.195 199 L HN 0.362 nan 8.230 nan 0.000 0.428 200 S N 0.329 115.996 115.700 -0.054 0.000 2.713 200 S HA 0.261 4.731 4.470 0.000 0.000 0.277 200 S C 1.040 175.217 174.600 -0.706 0.000 1.168 200 S CA -0.208 57.888 58.200 -0.174 0.000 0.994 200 S CB 1.462 64.609 63.200 -0.089 0.000 1.054 200 S HN 0.621 nan 8.310 nan 0.000 0.555 201 S N -0.166 114.957 115.700 -0.961 0.000 2.507 201 S HA 0.044 4.514 4.470 0.000 0.000 0.235 201 S C 1.866 176.129 174.600 -0.563 0.000 0.988 201 S CA 0.761 58.230 58.200 -1.219 0.000 0.944 201 S CB -1.035 61.514 63.200 -1.085 0.000 0.762 201 S HN 0.982 nan 8.310 nan 0.000 0.526 202 K N 1.655 121.845 120.400 -0.350 0.000 2.296 202 K HA 0.031 4.351 4.320 0.000 0.000 0.200 202 K C 1.533 178.010 176.600 -0.205 0.000 1.048 202 K CA 1.258 57.419 56.287 -0.210 0.000 0.966 202 K CB -0.673 31.755 32.500 -0.121 0.000 0.754 202 K HN 0.451 nan 8.250 nan 0.000 0.466 203 D N -0.380 119.871 120.400 -0.247 0.000 2.214 203 D HA 0.038 4.678 4.640 0.000 0.000 0.217 203 D C 1.177 177.328 176.300 -0.249 0.000 0.973 203 D CA 1.799 55.689 54.000 -0.183 0.000 0.880 203 D CB 0.118 40.839 40.800 -0.131 0.000 1.031 203 D HN 0.398 nan 8.370 nan 0.000 0.468 204 V N -2.563 117.138 119.914 -0.355 0.000 3.166 204 V HA 0.944 5.064 4.120 0.000 0.000 0.317 204 V C 0.133 175.874 176.094 -0.587 0.000 1.136 204 V CA -0.511 61.537 62.300 -0.420 0.000 1.035 204 V CB 1.614 33.308 31.823 -0.215 0.000 1.110 204 V HN 0.209 nan 8.190 nan 0.000 0.450 205 G N -0.874 107.464 108.800 -0.770 0.000 2.645 205 G HA2 0.643 4.603 3.960 0.000 0.000 0.292 205 G HA3 0.643 4.603 3.960 0.000 0.000 0.292 205 G C -1.890 172.964 174.900 -0.077 0.000 1.415 205 G CA -0.417 44.384 45.100 -0.498 0.000 0.785 205 G HN 1.241 nan 8.290 nan 0.000 0.483 206 V N 0.480 120.597 119.914 0.339 0.000 2.577 206 V HA 0.449 4.569 4.120 0.000 0.000 0.303 206 V C -0.305 176.028 176.094 0.398 0.000 1.042 206 V CA -1.009 61.533 62.300 0.403 0.000 0.872 206 V CB 1.702 33.656 31.823 0.218 0.000 0.998 206 V HN 0.718 nan 8.190 nan 0.000 0.423 207 K N 3.780 124.328 120.400 0.247 0.000 2.144 207 K HA 0.694 5.014 4.320 0.000 0.000 0.270 207 K C -1.214 175.388 176.600 0.004 0.000 1.005 207 K CA -0.523 55.771 56.287 0.011 0.000 0.932 207 K CB 1.316 33.679 32.500 -0.229 0.000 1.021 207 K HN 0.396 nan 8.250 nan 0.000 0.462 208 I N 2.209 122.735 120.570 -0.073 0.000 2.466 208 I HA 0.269 4.439 4.170 0.000 0.000 0.289 208 I C -0.538 175.417 176.117 -0.270 0.000 1.026 208 I CA -0.480 60.741 61.300 -0.132 0.000 1.078 208 I CB 1.554 39.462 38.000 -0.154 0.000 1.249 208 I HN 0.544 nan 8.210 nan 0.000 0.429 209 N N 2.818 121.370 118.700 -0.247 0.000 2.357 209 N HA 0.613 5.353 4.740 0.000 0.000 0.284 209 N C -1.574 173.868 175.510 -0.113 0.000 1.236 209 N CA -0.506 52.388 53.050 -0.260 0.000 0.774 209 N CB 2.286 40.596 38.487 -0.294 0.000 1.534 209 N HN 0.420 nan 8.380 nan 0.000 0.478 210 S N -0.044 115.642 115.700 -0.023 0.000 2.532 210 S HA 0.344 4.814 4.470 0.000 0.000 0.299 210 S C 0.953 175.559 174.600 0.010 0.000 1.105 210 S CA -0.687 57.504 58.200 -0.015 0.000 1.018 210 S CB 0.830 64.034 63.200 0.007 0.000 1.021 210 S HN 0.670 nan 8.310 nan 0.000 0.483 211 R N 3.792 124.301 120.500 0.015 0.000 2.189 211 R HA 0.061 4.401 4.340 0.000 0.000 0.223 211 R C 1.243 177.574 176.300 0.051 0.000 1.092 211 R CA 1.418 57.548 56.100 0.051 0.000 0.989 211 R CB -0.253 30.095 30.300 0.080 0.000 0.876 211 R HN 0.527 nan 8.270 nan 0.000 0.457 212 K N 0.702 121.114 120.400 0.022 0.000 2.209 212 K HA -0.011 4.309 4.320 0.000 0.000 0.204 212 K C 1.862 178.472 176.600 0.016 0.000 1.048 212 K CA 1.421 57.708 56.287 0.001 0.000 0.940 212 K CB -0.100 32.360 32.500 -0.066 0.000 0.729 212 K HN 0.213 nan 8.250 nan 0.000 0.451 213 I N 0.520 121.112 120.570 0.036 0.000 2.163 213 I HA -0.297 3.873 4.170 0.000 0.000 0.243 213 I C 2.126 178.298 176.117 0.092 0.000 1.085 213 I CA 0.902 62.249 61.300 0.079 0.000 1.347 213 I CB -0.179 37.898 38.000 0.128 0.000 1.044 213 I HN 0.169 nan 8.210 nan 0.000 0.408 214 L N 0.874 122.152 121.223 0.091 0.000 2.044 214 L HA -0.197 4.143 4.340 0.000 0.000 0.205 214 L C 2.701 179.621 176.870 0.083 0.000 1.075 214 L CA 2.050 56.950 54.840 0.101 0.000 0.747 214 L CB -1.213 40.928 42.059 0.137 0.000 0.903 214 L HN 0.462 nan 8.230 nan 0.000 0.435 215 Q N -0.860 118.993 119.800 0.088 0.000 2.170 215 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 215 Q C 1.558 177.590 176.000 0.054 0.000 0.976 215 Q CA 2.373 58.218 55.803 0.070 0.000 0.858 215 Q CB -0.534 28.250 28.738 0.077 0.000 0.907 215 Q HN 0.537 nan 8.270 nan 0.000 0.433 216 T N -2.637 111.972 114.554 0.091 0.000 3.113 216 T HA 0.131 4.481 4.350 0.000 0.000 0.256 216 T C 1.717 176.454 174.700 0.062 0.000 1.131 216 T CA 0.433 62.602 62.100 0.115 0.000 1.074 216 T CB 0.099 69.153 68.868 0.310 0.000 0.944 216 T HN 0.129 nan 8.240 nan 0.000 0.516 217 V N 1.351 121.291 119.914 0.042 0.000 2.427 217 V HA 0.007 4.127 4.120 0.000 0.000 0.248 217 V C 1.469 177.539 176.094 -0.039 0.000 1.051 217 V CA 0.775 63.077 62.300 0.004 0.000 1.048 217 V CB -0.393 31.431 31.823 0.001 0.000 0.666 217 V HN 0.440 nan 8.190 nan 0.000 0.456 218 V N 1.171 121.048 119.914 -0.061 0.000 2.405 218 V HA 0.633 4.753 4.120 0.000 0.000 0.264 218 V C 0.179 176.243 176.094 -0.051 0.000 1.048 218 V CA 0.757 63.002 62.300 -0.092 0.000 0.966 218 V CB 0.103 31.841 31.823 -0.142 0.000 1.015 218 V HN 0.645 nan 8.190 nan 0.000 0.477 227 K N 0.275 120.729 120.400 0.090 0.000 2.307 227 K HA 0.657 4.977 4.320 0.000 0.000 0.240 227 K C 0.346 177.020 176.600 0.124 0.000 1.214 227 K CA 0.115 56.451 56.287 0.081 0.000 1.149 227 K CB -1.192 31.331 32.500 0.040 0.000 1.668 227 K HN 0.733 nan 8.250 nan 0.000 0.314 228 F N 0.470 120.425 119.950 0.007 0.000 2.514 228 F HA 0.311 4.838 4.527 0.000 0.000 0.281 228 F C 2.270 178.076 175.800 0.010 0.000 1.060 228 F CA 0.744 58.749 58.000 0.008 0.000 1.397 228 F CB 0.230 39.236 39.000 0.010 0.000 1.129 228 F HN 0.335 nan 8.300 nan 0.000 0.620 229 A N 1.316 124.047 122.820 -0.148 0.000 2.032 229 A HA -0.091 4.229 4.320 0.000 0.000 0.221 229 A C -0.469 176.963 177.584 -0.253 0.000 1.165 229 A CA 1.735 53.636 52.037 -0.226 0.000 0.645 229 A CB -2.156 16.854 19.000 0.017 0.000 0.807 229 A HN 0.402 nan 8.150 nan 0.000 0.453 230 P HA -0.084 nan 4.420 nan 0.000 0.222 230 P C 1.445 178.622 177.300 -0.205 0.000 1.147 230 P CA 0.994 64.003 63.100 -0.153 0.000 0.790 230 P CB -0.066 31.576 31.700 -0.097 0.000 0.780 231 V N -1.061 118.649 119.914 -0.340 0.000 2.453 231 V HA -0.220 3.900 4.120 0.000 0.000 0.247 231 V C 2.451 178.375 176.094 -0.284 0.000 1.048 231 V CA 1.755 63.869 62.300 -0.310 0.000 1.049 231 V CB -1.424 30.178 31.823 -0.369 0.000 0.672 231 V HN 0.202 nan 8.190 nan 0.000 0.457 232 C N -0.215 118.854 119.300 -0.385 0.000 2.446 232 C HA -0.089 4.371 4.460 0.000 0.000 0.277 232 C C 2.746 177.659 174.990 -0.129 0.000 1.275 232 C CA 0.625 59.511 59.018 -0.221 0.000 1.727 232 C CB -0.922 26.698 27.740 -0.199 0.000 2.010 232 C HN 0.438 nan 8.230 nan 0.000 0.486 233 V N 1.501 121.340 119.914 -0.124 0.000 2.453 233 V HA -0.196 3.924 4.120 0.000 0.000 0.252 233 V C 1.414 177.467 176.094 -0.068 0.000 1.068 233 V CA 1.326 63.579 62.300 -0.078 0.000 1.070 233 V CB -0.788 30.994 31.823 -0.068 0.000 0.664 233 V HN 0.515 nan 8.190 nan 0.000 0.461 270 K N -0.301 120.217 120.400 0.197 0.000 2.501 270 K HA 0.325 4.645 4.320 0.000 0.000 0.204 270 K C -0.065 176.707 176.600 0.286 0.000 1.067 270 K CA 0.416 56.855 56.287 0.252 0.000 1.060 270 K CB 1.442 34.016 32.500 0.124 0.000 0.873 270 K HN 0.827 nan 8.250 nan 0.000 0.540 271 T N -3.132 111.509 114.554 0.144 0.000 2.916 271 T HA 0.534 4.884 4.350 0.000 0.000 0.305 271 T C 1.008 175.484 174.700 -0.373 0.000 1.119 271 T CA -0.794 61.275 62.100 -0.052 0.000 1.008 271 T CB 1.327 70.185 68.868 -0.017 0.000 1.129 271 T HN -0.052 nan 8.240 nan 0.000 0.480 272 I N 0.758 121.043 120.570 -0.476 0.000 2.361 272 I HA -0.125 4.045 4.170 0.000 0.000 0.251 272 I C 1.665 177.622 176.117 -0.266 0.000 1.133 272 I CA 1.188 62.170 61.300 -0.530 0.000 1.413 272 I CB -0.223 37.575 38.000 -0.336 0.000 1.073 272 I HN 0.681 nan 8.210 nan 0.000 0.424 273 D N 0.685 120.991 120.400 -0.157 0.000 2.117 273 D HA -0.228 4.412 4.640 0.000 0.000 0.197 273 D C 1.993 178.249 176.300 -0.074 0.000 0.987 273 D CA 1.154 55.102 54.000 -0.086 0.000 0.829 273 D CB -0.269 40.502 40.800 -0.049 0.000 0.961 273 D HN 0.367 nan 8.370 nan 0.000 0.460 274 E N -0.378 119.775 120.200 -0.079 0.000 2.204 274 E HA -0.108 4.242 4.350 0.000 0.000 0.194 274 E C 1.748 178.325 176.600 -0.039 0.000 0.989 274 E CA 0.427 56.803 56.400 -0.040 0.000 0.824 274 E CB 0.199 29.892 29.700 -0.010 0.000 0.756 274 E HN 0.147 nan 8.360 nan 0.000 0.477 275 I N 0.069 120.583 120.570 -0.094 0.000 2.480 275 I HA -0.046 4.124 4.170 0.000 0.000 0.251 275 I C 2.283 178.381 176.117 -0.031 0.000 1.124 275 I CA 0.755 62.020 61.300 -0.058 0.000 1.444 275 I CB -1.181 36.744 38.000 -0.124 0.000 1.098 275 I HN 0.055 nan 8.210 nan 0.000 0.428 276 A N -0.101 122.687 122.820 -0.054 0.000 2.014 276 A HA -0.160 4.160 4.320 0.000 0.000 0.218 276 A C 1.931 179.511 177.584 -0.006 0.000 1.163 276 A CA 0.630 52.656 52.037 -0.020 0.000 0.652 276 A CB -0.553 18.427 19.000 -0.032 0.000 0.808 276 A HN 0.454 nan 8.150 nan 0.000 0.449 277 Q N 0.166 119.958 119.800 -0.013 0.000 2.642 277 Q HA 0.194 4.534 4.340 0.000 0.000 0.319 277 Q C -0.313 175.687 176.000 0.001 0.000 1.030 277 Q CA -0.051 55.749 55.803 -0.006 0.000 0.943 277 Q CB -0.216 28.517 28.738 -0.009 0.000 1.323 277 Q HN 0.362 nan 8.270 nan 0.000 0.419 283 H N 0.556 119.627 119.070 0.003 0.000 2.467 283 H HA 0.548 5.104 4.556 0.000 0.000 0.326 283 H C 1.229 176.564 175.328 0.011 0.000 1.094 283 H CA 0.007 56.059 56.048 0.006 0.000 1.253 283 H CB 1.280 31.044 29.762 0.005 0.000 1.439 283 H HN 0.307 nan 8.280 nan 0.000 0.479 284 E N 3.265 123.469 120.200 0.007 0.000 2.181 284 E HA -0.374 3.976 4.350 0.000 0.000 0.225 284 E C 1.716 178.207 176.600 -0.182 0.000 1.073 284 E CA 2.491 58.826 56.400 -0.108 0.000 0.916 284 E CB -0.050 29.592 29.700 -0.096 0.000 0.793 284 E HN 0.808 nan 8.360 nan 0.000 0.472 285 A N 0.313 122.906 122.820 -0.379 0.000 1.908 285 A HA -0.203 4.117 4.320 0.000 0.000 0.218 285 A C 2.463 179.984 177.584 -0.104 0.000 1.181 285 A CA 2.194 54.098 52.037 -0.222 0.000 0.627 285 A CB -0.823 18.023 19.000 -0.257 0.000 0.818 285 A HN 0.316 nan 8.150 nan 0.000 0.445 286 V N -2.921 116.939 119.914 -0.091 0.000 2.591 286 V HA 0.058 4.178 4.120 0.000 0.000 0.249 286 V C 2.647 178.734 176.094 -0.012 0.000 1.053 286 V CA 1.855 64.131 62.300 -0.040 0.000 1.068 286 V CB -1.728 30.080 31.823 -0.025 0.000 0.689 286 V HN 0.621 nan 8.190 nan 0.000 0.462 287 R N 0.878 121.373 120.500 -0.009 0.000 2.094 287 R HA -0.220 4.120 4.340 0.000 0.000 0.239 287 R C 2.097 178.411 176.300 0.024 0.000 1.137 287 R CA 2.304 58.412 56.100 0.012 0.000 0.943 287 R CB -1.674 28.634 30.300 0.015 0.000 0.850 287 R HN 0.774 nan 8.270 nan 0.000 0.433 288 E N 0.361 120.569 120.200 0.014 0.000 2.038 288 E HA -0.113 4.237 4.350 0.000 0.000 0.195 288 E C 2.284 178.936 176.600 0.085 0.000 1.000 288 E CA 1.428 57.852 56.400 0.041 0.000 0.803 288 E CB -0.225 29.482 29.700 0.012 0.000 0.750 288 E HN 0.515 nan 8.360 nan 0.000 0.448 289 L N 0.481 121.739 121.223 0.058 0.000 2.017 289 L HA -0.185 4.156 4.340 0.000 0.000 0.208 289 L C 2.633 179.593 176.870 0.151 0.000 1.073 289 L CA 1.177 56.076 54.840 0.097 0.000 0.745 289 L CB -0.315 41.771 42.059 0.045 0.000 0.894 289 L HN 0.067 nan 8.230 nan 0.000 0.432 290 R N -0.273 120.276 120.500 0.082 0.000 2.091 290 R HA -0.214 4.126 4.340 0.000 0.000 0.238 290 R C 1.971 178.328 176.300 0.094 0.000 1.136 290 R CA 1.780 57.925 56.100 0.075 0.000 0.959 290 R CB -0.478 29.844 30.300 0.037 0.000 0.856 290 R HN 0.310 nan 8.270 nan 0.000 0.437 291 D N 0.124 120.581 120.400 0.095 0.000 2.092 291 D HA -0.201 4.439 4.640 0.000 0.000 0.193 291 D C 1.534 177.903 176.300 0.115 0.000 0.994 291 D CA 1.137 55.190 54.000 0.088 0.000 0.828 291 D CB -0.153 40.696 40.800 0.083 0.000 0.963 291 D HN 0.076 nan 8.370 nan 0.000 0.450 292 F N 1.282 121.244 119.950 0.021 0.000 2.011 292 F HA -0.246 4.281 4.527 0.000 0.000 0.296 292 F C 2.214 178.036 175.800 0.036 0.000 1.144 292 F CA 2.403 60.416 58.000 0.021 0.000 1.185 292 F CB -0.772 38.241 39.000 0.021 0.000 0.961 292 F HN 0.078 nan 8.300 nan 0.000 0.485 293 I N -0.648 120.080 120.570 0.263 0.000 2.145 293 I HA -0.313 3.857 4.170 0.000 0.000 0.244 293 I C 2.123 178.252 176.117 0.020 0.000 1.075 293 I CA 2.391 63.773 61.300 0.136 0.000 1.332 293 I CB -1.930 36.189 38.000 0.198 0.000 1.033 293 I HN 0.181 nan 8.210 nan 0.000 0.410 294 T N 0.112 114.686 114.554 0.034 0.000 2.699 294 T HA -0.225 4.125 4.350 0.000 0.000 0.268 294 T C 1.933 176.619 174.700 -0.024 0.000 1.036 294 T CA 2.124 64.231 62.100 0.012 0.000 1.147 294 T CB -0.346 68.535 68.868 0.022 0.000 0.862 294 T HN 0.545 nan 8.240 nan 0.000 0.446 295 Q N -0.236 119.524 119.800 -0.067 0.000 2.049 295 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 295 Q C 2.458 178.391 176.000 -0.112 0.000 0.971 295 Q CA 0.865 56.615 55.803 -0.088 0.000 0.833 295 Q CB -0.142 28.531 28.738 -0.109 0.000 0.896 295 Q HN 0.404 nan 8.270 nan 0.000 0.434 296 I N 1.207 121.625 120.570 -0.254 0.000 2.264 296 I HA -0.260 3.910 4.170 0.000 0.000 0.248 296 I C 1.918 178.035 176.117 0.000 0.000 1.111 296 I CA 1.593 62.779 61.300 -0.190 0.000 1.382 296 I CB -0.695 37.073 38.000 -0.386 0.000 1.060 296 I HN 0.320 nan 8.210 nan 0.000 0.418 297 E N 0.601 120.799 120.200 -0.003 0.000 2.106 297 E HA -0.143 4.207 4.350 0.000 0.000 0.192 297 E C 2.332 178.935 176.600 0.005 0.000 0.984 297 E CA 1.157 57.575 56.400 0.029 0.000 0.806 297 E CB -0.054 29.667 29.700 0.035 0.000 0.750 297 E HN 0.473 nan 8.360 nan 0.000 0.458 298 A N 0.504 123.323 122.820 -0.001 0.000 1.902 298 A HA -0.219 4.101 4.320 0.000 0.000 0.217 298 A C 1.980 179.548 177.584 -0.027 0.000 1.181 298 A CA 1.284 53.313 52.037 -0.013 0.000 0.623 298 A CB -0.710 18.288 19.000 -0.004 0.000 0.818 298 A HN 0.416 nan 8.150 nan 0.000 0.443 299 Y N -0.390 119.843 120.300 -0.112 0.000 2.314 299 Y HA 0.190 4.740 4.550 0.000 0.000 0.293 299 Y C 1.617 177.368 175.900 -0.248 0.000 1.129 299 Y CA 1.562 59.572 58.100 -0.151 0.000 1.201 299 Y CB 0.093 38.486 38.460 -0.111 0.000 0.999 299 Y HN 0.488 nan 8.280 nan 0.000 0.541 300 G N -1.822 106.887 108.800 -0.152 0.000 2.151 300 G HA2 -0.217 3.743 3.960 0.000 0.000 0.140 300 G HA3 -0.217 3.743 3.960 0.000 0.000 0.140 300 G C 0.005 174.716 174.900 -0.314 0.000 1.020 300 G CA -0.079 44.850 45.100 -0.285 0.000 0.688 300 G HN 0.230 nan 8.290 nan 0.000 0.500 301 F N 1.753 121.726 119.950 0.039 0.000 2.855 301 F HA 0.444 4.971 4.527 0.000 0.000 0.317 301 F C 1.972 177.877 175.800 0.175 0.000 1.169 301 F CA -0.204 57.793 58.000 -0.005 0.000 1.299 301 F CB 0.559 39.444 39.000 -0.192 0.000 0.962 301 F HN 0.138 nan 8.300 nan 0.000 0.506 302 G N -0.164 108.810 108.800 0.290 0.000 2.422 302 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 302 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 302 G C 1.197 176.272 174.900 0.292 0.000 1.146 302 G CA 0.792 46.036 45.100 0.239 0.000 0.769 302 G HN 0.177 nan 8.290 nan 0.000 0.547 303 D N -0.762 119.849 120.400 0.351 0.000 2.378 303 D HA 0.023 4.663 4.640 0.000 0.000 0.227 303 D C 1.406 177.854 176.300 0.246 0.000 1.012 303 D CA 0.217 54.373 54.000 0.260 0.000 0.905 303 D CB -0.030 40.883 40.800 0.189 0.000 0.895 303 D HN 0.553 nan 8.370 nan 0.000 0.532 304 W N 0.470 121.868 121.300 0.162 0.000 2.699 304 W HA 0.134 4.794 4.660 0.000 0.000 0.265 304 W C 0.860 177.451 176.519 0.121 0.000 1.210 304 W CA -0.107 57.311 57.345 0.122 0.000 1.414 304 W CB -0.301 29.231 29.460 0.121 0.000 1.043 304 W HN -0.264 nan 8.180 nan 0.000 0.599 305 V N 0.453 120.596 119.914 0.382 0.000 2.785 305 V HA 0.581 4.701 4.120 0.000 0.000 0.300 305 V C -0.313 175.958 176.094 0.295 0.000 1.062 305 V CA -1.065 61.433 62.300 0.330 0.000 1.029 305 V CB 2.046 34.087 31.823 0.364 0.000 1.024 305 V HN 0.039 nan 8.190 nan 0.000 0.477 306 I N 2.509 123.250 120.570 0.284 0.000 2.894 306 I HA 0.551 4.721 4.170 0.000 0.000 0.302 306 I C -1.425 174.810 176.117 0.196 0.000 1.188 306 I CA -0.974 60.470 61.300 0.239 0.000 1.014 306 I CB 2.416 40.557 38.000 0.236 0.000 1.242 306 I HN 0.853 nan 8.210 nan 0.000 0.430 307 F N 5.730 125.718 119.950 0.063 0.000 2.379 307 F HA 0.536 5.063 4.527 0.000 0.000 0.332 307 F C -0.658 175.133 175.800 -0.016 0.000 1.096 307 F CA 0.149 58.160 58.000 0.019 0.000 1.105 307 F CB 0.837 39.852 39.000 0.024 0.000 1.189 307 F HN 0.321 nan 8.300 nan 0.000 0.515 308 D N 3.837 123.581 120.400 -1.092 0.000 2.548 308 D HA 0.243 4.883 4.640 0.000 0.000 0.214 308 D C -0.086 175.701 176.300 -0.855 0.000 1.345 308 D CA -0.107 53.463 54.000 -0.717 0.000 0.945 308 D CB 1.973 42.539 40.800 -0.391 0.000 1.499 308 D HN 0.717 nan 8.370 nan 0.000 0.579 309 A N 2.103 124.580 122.820 -0.572 0.000 2.121 309 A HA -0.080 4.240 4.320 0.000 0.000 0.218 309 A C 1.750 179.239 177.584 -0.159 0.000 1.154 309 A CA 1.571 53.447 52.037 -0.269 0.000 0.679 309 A CB -0.116 18.914 19.000 0.049 0.000 0.795 309 A HN 0.485 nan 8.150 nan 0.000 0.458 310 S N -0.820 114.782 115.700 -0.163 0.000 2.562 310 S HA 0.129 4.599 4.470 0.000 0.000 0.221 310 S C 0.403 174.930 174.600 -0.122 0.000 0.975 310 S CA 0.108 58.243 58.200 -0.108 0.000 0.918 310 S CB -0.525 62.620 63.200 -0.093 0.000 0.772 310 S HN 0.096 nan 8.310 nan 0.000 0.531 311 V N 3.570 123.381 119.914 -0.172 0.000 2.400 311 V HA 0.163 4.283 4.120 0.000 0.000 0.263 311 V C 0.545 176.584 176.094 -0.092 0.000 1.026 311 V CA 0.116 62.328 62.300 -0.146 0.000 1.077 311 V CB 0.250 31.960 31.823 -0.189 0.000 1.054 311 V HN 0.547 nan 8.190 nan 0.000 0.477 312 V N 2.680 122.561 119.914 -0.055 0.000 2.711 312 V HA 0.478 4.598 4.120 0.000 0.000 0.335 312 V C 0.140 176.238 176.094 0.007 0.000 1.235 312 V CA -0.939 61.352 62.300 -0.015 0.000 1.250 312 V CB 0.309 32.117 31.823 -0.024 0.000 1.469 312 V HN 0.640 nan 8.190 nan 0.000 0.646 313 R N 2.245 122.759 120.500 0.024 0.000 2.291 313 R HA 0.543 4.883 4.340 0.000 0.000 0.333 313 R C 1.349 177.733 176.300 0.139 0.000 1.082 313 R CA 1.136 57.265 56.100 0.050 0.000 0.948 313 R CB 0.028 30.349 30.300 0.035 0.000 1.009 313 R HN 1.287 nan 8.270 nan 0.000 0.460 314 G N 4.250 113.089 108.800 0.065 0.000 2.305 314 G HA2 -0.314 3.646 3.960 0.000 0.000 0.287 314 G HA3 -0.314 3.646 3.960 0.000 0.000 0.287 314 G C 0.485 175.468 174.900 0.138 0.000 1.036 314 G CA 0.515 45.642 45.100 0.045 0.000 0.887 314 G HN 0.674 nan 8.290 nan 0.000 0.505 315 L N -0.772 120.543 121.223 0.154 0.000 2.376 315 L HA 0.367 4.707 4.340 0.000 0.000 0.219 315 L C 2.788 179.748 176.870 0.150 0.000 1.133 315 L CA 2.004 56.974 54.840 0.216 0.000 0.816 315 L CB -0.220 41.915 42.059 0.127 0.000 0.933 315 L HN 0.453 nan 8.230 nan 0.000 0.449 316 A N -0.201 122.669 122.820 0.084 0.000 1.908 316 A HA -0.315 4.005 4.320 0.000 0.000 0.218 316 A C 2.136 179.764 177.584 0.074 0.000 1.181 316 A CA 1.895 53.971 52.037 0.065 0.000 0.627 316 A CB -0.999 18.018 19.000 0.028 0.000 0.818 316 A HN 0.716 nan 8.150 nan 0.000 0.445 317 Y N -1.327 118.904 120.300 -0.114 0.000 2.544 317 Y HA 0.220 4.770 4.550 0.000 0.000 0.286 317 Y C 0.254 176.020 175.900 -0.222 0.000 1.141 317 Y CA -0.263 57.709 58.100 -0.212 0.000 1.299 317 Y CB -0.202 38.069 38.460 -0.314 0.000 1.030 317 Y HN 0.318 nan 8.280 nan 0.000 0.543 318 Y N -0.842 119.471 120.300 0.023 0.000 2.519 318 Y HA 0.295 4.845 4.550 0.000 0.000 0.324 318 Y C 1.383 177.268 175.900 -0.024 0.000 1.214 318 Y CA -0.306 57.774 58.100 -0.032 0.000 1.260 318 Y CB 1.644 40.110 38.460 0.011 0.000 1.311 318 Y HN -0.216 nan 8.280 nan 0.000 0.505 319 T N -1.019 113.640 114.554 0.175 0.000 3.028 319 T HA 0.249 4.599 4.350 0.000 0.000 0.250 319 T C 0.618 175.349 174.700 0.052 0.000 0.979 319 T CA 0.539 62.688 62.100 0.081 0.000 1.004 319 T CB 0.477 69.376 68.868 0.051 0.000 1.120 319 T HN 0.898 nan 8.240 nan 0.000 0.482 320 G N 0.639 109.458 108.800 0.031 0.000 3.359 320 G HA2 0.575 4.535 3.960 0.000 0.000 0.187 320 G HA3 0.575 4.535 3.960 0.000 0.000 0.187 320 G C -0.738 174.134 174.900 -0.046 0.000 1.294 320 G CA -0.717 44.377 45.100 -0.009 0.000 0.769 320 G HN 0.288 nan 8.290 nan 0.000 0.733 321 I N 1.923 122.450 120.570 -0.071 0.000 2.598 321 I HA 0.245 4.415 4.170 0.000 0.000 0.284 321 I C 0.517 176.539 176.117 -0.159 0.000 1.140 321 I CA -0.120 61.110 61.300 -0.117 0.000 1.420 321 I CB 0.925 38.825 38.000 -0.166 0.000 1.387 321 I HN 0.223 nan 8.210 nan 0.000 0.553 322 V N 5.229 125.013 119.914 -0.217 0.000 2.994 322 V HA 0.789 4.909 4.120 0.000 0.000 0.318 322 V C -0.622 175.366 176.094 -0.178 0.000 1.085 322 V CA -0.606 61.443 62.300 -0.418 0.000 0.998 322 V CB 1.797 33.323 31.823 -0.495 0.000 1.063 322 V HN 0.666 nan 8.190 nan 0.000 0.447 323 F N -0.978 118.784 119.950 -0.314 0.000 2.711 323 F HA 0.909 5.436 4.527 0.000 0.000 0.313 323 F C -0.737 174.976 175.800 -0.145 0.000 1.141 323 F CA -0.815 57.060 58.000 -0.208 0.000 0.941 323 F CB 1.941 40.836 39.000 -0.175 0.000 1.349 323 F HN 0.822 nan 8.300 nan 0.000 0.464 324 E N 0.662 120.932 120.200 0.117 0.000 2.406 324 E HA 0.451 4.801 4.350 0.000 0.000 0.297 324 E C -0.899 175.797 176.600 0.160 0.000 0.917 324 E CA -0.758 55.668 56.400 0.043 0.000 0.795 324 E CB 1.791 31.472 29.700 -0.031 0.000 1.285 324 E HN 1.202 nan 8.360 nan 0.000 0.400 325 G N 3.152 112.013 108.800 0.101 0.000 2.441 325 G HA2 0.416 4.376 3.960 0.000 0.000 0.243 325 G HA3 0.416 4.376 3.960 0.000 0.000 0.243 325 G C -0.573 174.468 174.900 0.234 0.000 1.281 325 G CA 0.158 45.326 45.100 0.113 0.000 0.854 325 G HN 0.418 nan 8.290 nan 0.000 0.560 326 F N 0.154 120.101 119.950 -0.005 0.000 2.654 326 F HA 0.471 4.998 4.527 0.000 0.000 0.308 326 F C -0.787 175.031 175.800 0.030 0.000 1.108 326 F CA -2.205 55.803 58.000 0.012 0.000 0.957 326 F CB 1.263 40.269 39.000 0.010 0.000 1.309 326 F HN 0.530 nan 8.300 nan 0.000 0.446 327 D N 2.278 122.688 120.400 0.016 0.000 2.304 327 D HA 0.232 4.872 4.640 0.000 0.000 0.250 327 D C 0.290 176.555 176.300 -0.059 0.000 1.107 327 D CA -0.485 53.481 54.000 -0.058 0.000 0.885 327 D CB 1.889 42.801 40.800 0.186 0.000 1.192 327 D HN 0.825 nan 8.370 nan 0.000 0.436 328 R N 1.577 121.961 120.500 -0.193 0.000 2.148 328 R HA -0.062 4.278 4.340 0.000 0.000 0.223 328 R C 0.476 176.820 176.300 0.073 0.000 1.088 328 R CA 0.759 56.825 56.100 -0.057 0.000 0.985 328 R CB 0.020 30.235 30.300 -0.141 0.000 0.880 328 R HN 0.478 nan 8.270 nan 0.000 0.451 329 D N -0.403 120.025 120.400 0.047 0.000 2.347 329 D HA 0.023 4.663 4.640 0.000 0.000 0.215 329 D C 1.109 177.437 176.300 0.046 0.000 0.976 329 D CA 1.063 55.090 54.000 0.045 0.000 0.884 329 D CB 0.184 41.005 40.800 0.035 0.000 0.915 329 D HN 0.434 nan 8.370 nan 0.000 0.526 330 G N 0.586 109.437 108.800 0.085 0.000 2.132 330 G HA2 -0.291 3.669 3.960 0.000 0.000 0.234 330 G HA3 -0.291 3.669 3.960 0.000 0.000 0.234 330 G C 1.044 175.933 174.900 -0.018 0.000 0.989 330 G CA 0.209 45.350 45.100 0.069 0.000 0.676 330 G HN 0.218 nan 8.290 nan 0.000 0.522 331 N N -0.568 118.078 118.700 -0.090 0.000 2.402 331 N HA 0.218 4.958 4.740 0.000 0.000 0.174 331 N C 0.582 175.752 175.510 -0.566 0.000 1.027 331 N CA 0.749 53.565 53.050 -0.390 0.000 0.891 331 N CB 0.055 38.175 38.487 -0.610 0.000 1.016 331 N HN 0.460 nan 8.380 nan 0.000 0.439 332 F N 0.300 120.268 119.950 0.031 0.000 2.541 332 F HA 0.636 5.163 4.527 0.000 0.000 0.331 332 F C 1.307 177.126 175.800 0.030 0.000 1.057 332 F CA -1.074 56.941 58.000 0.026 0.000 0.975 332 F CB 0.511 39.526 39.000 0.024 0.000 1.246 332 F HN -0.216 nan 8.300 nan 0.000 0.484 333 R N 0.579 121.214 120.500 0.225 0.000 2.783 333 R HA 0.746 5.086 4.340 0.000 0.000 0.276 333 R C -0.087 176.281 176.300 0.112 0.000 1.223 333 R CA -0.232 55.939 56.100 0.120 0.000 1.173 333 R CB -0.746 29.597 30.300 0.073 0.000 1.157 333 R HN 1.039 nan 8.270 nan 0.000 0.600 334 A N -0.019 122.835 122.820 0.056 0.000 2.511 334 A HA 0.408 4.728 4.320 0.000 0.000 0.242 334 A C 1.203 178.777 177.584 -0.017 0.000 1.069 334 A CA -0.317 51.741 52.037 0.036 0.000 0.763 334 A CB 0.129 19.131 19.000 0.004 0.000 1.001 334 A HN 0.681 nan 8.150 nan 0.000 0.498 335 L N 2.266 123.456 121.223 -0.055 0.000 1.993 335 L HA -0.002 4.338 4.340 0.000 0.000 0.206 335 L C 1.284 177.945 176.870 -0.348 0.000 1.074 335 L CA 1.901 56.625 54.840 -0.194 0.000 0.746 335 L CB -1.325 40.603 42.059 -0.218 0.000 0.896 335 L HN 0.962 nan 8.230 nan 0.000 0.435 336 C N -3.171 115.923 119.300 -0.342 0.000 3.213 336 C HA 0.943 5.403 4.460 0.000 0.000 0.319 336 C C 0.075 174.990 174.990 -0.125 0.000 1.386 336 C CA -0.484 58.350 59.018 -0.305 0.000 1.494 336 C CB 1.031 28.456 27.740 -0.525 0.000 1.905 336 C HN 0.472 nan 8.230 nan 0.000 0.456 337 G N -1.147 107.616 108.800 -0.061 0.000 2.673 337 G HA2 0.887 4.847 3.960 0.000 0.000 0.292 337 G HA3 0.887 4.847 3.960 0.000 0.000 0.292 337 G C -0.708 174.072 174.900 -0.199 0.000 1.450 337 G CA 0.239 45.253 45.100 -0.144 0.000 0.837 337 G HN 2.092 nan 8.290 nan 0.000 0.505 338 G N -1.605 106.809 108.800 -0.644 0.000 2.435 338 G HA2 0.978 4.938 3.960 0.000 0.000 0.296 338 G HA3 0.978 4.938 3.960 0.000 0.000 0.296 338 G C -0.147 173.996 174.900 -1.262 0.000 1.240 338 G CA 0.726 45.455 45.100 -0.619 0.000 0.872 338 G HN 2.300 nan 8.290 nan 0.000 0.480 339 G N -1.231 107.049 108.800 -0.867 0.000 2.333 339 G HA2 0.553 4.514 3.960 0.000 0.000 0.288 339 G HA3 0.553 4.514 3.960 0.000 0.000 0.288 339 G C -1.257 173.438 174.900 -0.342 0.000 1.286 339 G CA -0.072 44.584 45.100 -0.740 0.000 0.865 339 G HN 0.874 nan 8.290 nan 0.000 0.506 340 R N -0.507 119.860 120.500 -0.221 0.000 2.308 340 R HA 0.610 4.950 4.340 0.000 0.000 0.305 340 R C -1.030 175.225 176.300 -0.075 0.000 1.053 340 R CA -0.607 55.376 56.100 -0.195 0.000 0.957 340 R CB 0.425 30.681 30.300 -0.073 0.000 1.022 340 R HN 0.757 nan 8.270 nan 0.000 0.461 341 Y N 2.355 122.688 120.300 0.054 0.000 2.705 341 Y HA 0.354 4.904 4.550 0.000 0.000 0.355 341 Y C -0.490 175.360 175.900 -0.082 0.000 1.039 341 Y CA -1.626 56.423 58.100 -0.085 0.000 1.233 341 Y CB 0.732 38.977 38.460 -0.357 0.000 1.103 341 Y HN 0.562 nan 8.280 nan 0.000 0.624 342 D N 0.994 121.446 120.400 0.086 0.000 2.219 342 D HA -0.128 4.512 4.640 0.000 0.000 0.205 342 D C 0.812 177.134 176.300 0.037 0.000 0.970 342 D CA 1.220 55.251 54.000 0.052 0.000 0.851 342 D CB 0.143 40.957 40.800 0.023 0.000 0.943 342 D HN 0.529 nan 8.370 nan 0.000 0.488 343 N N 0.581 119.290 118.700 0.015 0.000 2.521 343 N HA -0.045 4.695 4.740 0.000 0.000 0.188 343 N C 1.599 177.078 175.510 -0.051 0.000 1.146 343 N CA -0.051 52.984 53.050 -0.026 0.000 0.893 343 N CB 0.001 38.460 38.487 -0.046 0.000 0.975 343 N HN 0.179 nan 8.380 nan 0.000 0.451 344 L N 0.839 122.048 121.223 -0.023 0.000 1.955 344 L HA -0.110 4.230 4.340 0.000 0.000 0.213 344 L C 1.779 178.670 176.870 0.035 0.000 1.072 344 L CA 1.716 56.520 54.840 -0.061 0.000 0.755 344 L CB -0.823 41.196 42.059 -0.067 0.000 0.888 344 L HN 0.092 nan 8.230 nan 0.000 0.432 345 L N -0.660 120.595 121.223 0.054 0.000 2.017 345 L HA -0.201 4.139 4.340 0.000 0.000 0.208 345 L C 2.552 179.451 176.870 0.048 0.000 1.073 345 L CA 1.931 56.819 54.840 0.080 0.000 0.745 345 L CB -1.668 40.403 42.059 0.019 0.000 0.894 345 L HN 0.537 nan 8.230 nan 0.000 0.432 346 T N -3.803 110.751 114.554 -0.001 0.000 2.721 346 T HA -0.260 4.090 4.350 0.000 0.000 0.268 346 T C 1.806 176.463 174.700 -0.071 0.000 1.038 346 T CA 2.023 64.106 62.100 -0.028 0.000 1.145 346 T CB -0.905 67.944 68.868 -0.032 0.000 0.858 346 T HN 0.207 nan 8.240 nan 0.000 0.459 347 T N 1.211 115.684 114.554 -0.136 0.000 2.635 347 T HA -0.116 4.234 4.350 0.000 0.000 0.267 347 T C 0.849 175.315 174.700 -0.390 0.000 1.040 347 T CA 1.500 63.412 62.100 -0.313 0.000 1.156 347 T CB -0.623 67.942 68.868 -0.505 0.000 0.863 347 T HN 0.648 nan 8.240 nan 0.000 0.430 348 Y N 0.862 121.125 120.300 -0.063 0.000 2.581 348 Y HA 0.400 4.950 4.550 0.000 0.000 0.346 348 Y C 1.554 177.422 175.900 -0.055 0.000 1.147 348 Y CA -0.273 57.788 58.100 -0.066 0.000 1.353 348 Y CB -0.593 37.818 38.460 -0.081 0.000 1.187 348 Y HN 0.334 nan 8.280 nan 0.000 0.505 349 G N 0.077 108.882 108.800 0.009 0.000 2.171 349 G HA2 -0.290 3.670 3.960 0.000 0.000 0.238 349 G HA3 -0.290 3.670 3.960 0.000 0.000 0.238 349 G C 0.213 175.117 174.900 0.007 0.000 1.039 349 G CA 0.260 45.359 45.100 -0.001 0.000 0.759 349 G HN 0.421 nan 8.290 nan 0.000 0.501 350 S N 0.461 116.167 115.700 0.010 0.000 2.549 350 S HA 0.531 5.001 4.470 0.000 0.000 0.279 350 S C 0.314 174.910 174.600 -0.007 0.000 1.321 350 S CA -0.347 57.854 58.200 0.003 0.000 1.054 350 S CB 1.165 64.367 63.200 0.003 0.000 0.899 350 S HN 0.242 nan 8.310 nan 0.000 0.497 351 P HA 0.078 nan 4.420 nan 0.000 0.220 351 P C 0.399 177.694 177.300 -0.009 0.000 1.154 351 P CA 0.586 63.681 63.100 -0.009 0.000 0.830 351 P CB -0.162 31.534 31.700 -0.007 0.000 0.803 352 T N 0.257 114.805 114.554 -0.010 0.000 2.743 352 T HA 0.612 4.963 4.350 0.000 0.000 0.292 352 T C -0.071 174.622 174.700 -0.011 0.000 0.972 352 T CA -0.745 61.349 62.100 -0.010 0.000 0.967 352 T CB 0.022 68.883 68.868 -0.012 0.000 0.926 352 T HN 0.118 nan 8.240 nan 0.000 0.459 353 A N 4.449 127.264 122.820 -0.009 0.000 2.498 353 A HA 0.564 4.884 4.320 0.000 0.000 0.239 353 A C -0.101 177.477 177.584 -0.009 0.000 1.068 353 A CA -0.310 51.723 52.037 -0.008 0.000 0.766 353 A CB 0.209 19.205 19.000 -0.006 0.000 1.003 353 A HN 0.826 nan 8.150 nan 0.000 0.497 354 V N 4.860 124.769 119.914 -0.007 0.000 2.577 354 V HA 0.401 4.521 4.120 0.000 0.000 0.303 354 V C -2.225 173.868 176.094 -0.002 0.000 1.042 354 V CA -1.492 60.800 62.300 -0.014 0.000 0.872 354 V CB 1.798 33.601 31.823 -0.033 0.000 0.998 354 V HN 0.893 nan 8.190 nan 0.000 0.423 355 P HA 0.212 nan 4.420 nan 0.000 0.268 355 P C -0.702 176.597 177.300 -0.002 0.000 1.208 355 P CA -0.087 63.012 63.100 -0.001 0.000 0.777 355 P CB 0.684 32.379 31.700 -0.008 0.000 0.875 356 C N 1.231 120.528 119.300 -0.004 0.000 3.046 356 C HA 0.396 4.856 4.460 0.000 0.000 0.388 356 C C -0.533 174.346 174.990 -0.185 0.000 1.041 356 C CA -0.316 58.689 59.018 -0.021 0.000 1.241 356 C CB 1.460 29.302 27.740 0.169 0.000 1.638 356 C HN 0.363 nan 8.230 nan 0.000 0.539 357 V N 2.514 122.328 119.914 -0.166 0.000 2.789 357 V HA 1.020 5.140 4.120 0.000 0.000 0.311 357 V C 0.331 176.343 176.094 -0.136 0.000 1.073 357 V CA -0.033 62.128 62.300 -0.232 0.000 0.921 357 V CB 1.907 33.723 31.823 -0.012 0.000 1.009 357 V HN 1.190 nan 8.190 nan 0.000 0.426 358 G N 2.291 110.984 108.800 -0.178 0.000 2.684 358 G HA2 0.843 4.803 3.960 0.000 0.000 0.290 358 G HA3 0.843 4.803 3.960 0.000 0.000 0.290 358 G C -1.706 173.304 174.900 0.183 0.000 1.425 358 G CA -0.584 44.553 45.100 0.062 0.000 0.822 358 G HN 0.994 nan 8.290 nan 0.000 0.482 359 F N -1.017 118.975 119.950 0.070 0.000 2.613 359 F HA 0.864 5.391 4.527 0.000 0.000 0.310 359 F C -0.005 175.776 175.800 -0.030 0.000 1.085 359 F CA -1.303 56.699 58.000 0.003 0.000 0.945 359 F CB 1.578 40.610 39.000 0.053 0.000 1.298 359 F HN 0.791 nan 8.300 nan 0.000 0.455 360 G N 1.154 110.106 108.800 0.254 0.000 2.400 360 G HA2 0.581 4.541 3.960 0.000 0.000 0.333 360 G HA3 0.581 4.541 3.960 0.000 0.000 0.333 360 G C -2.349 172.742 174.900 0.318 0.000 1.143 360 G CA -0.749 44.456 45.100 0.176 0.000 0.914 360 G HN 0.780 nan 8.290 nan 0.000 0.480 361 F N 2.045 122.064 119.950 0.114 0.000 2.577 361 F HA 0.522 5.049 4.527 0.000 0.000 0.344 361 F C 0.790 176.663 175.800 0.121 0.000 1.145 361 F CA -0.727 57.368 58.000 0.158 0.000 0.996 361 F CB 1.347 40.493 39.000 0.244 0.000 1.248 361 F HN 0.729 nan 8.300 nan 0.000 0.447 362 G N 2.815 111.764 108.800 0.248 0.000 2.667 362 G HA2 0.076 4.036 3.960 0.000 0.000 0.250 362 G HA3 0.076 4.036 3.960 0.000 0.000 0.250 362 G C 0.347 175.514 174.900 0.444 0.000 1.212 362 G CA -0.022 45.242 45.100 0.273 0.000 0.874 362 G HN 0.727 nan 8.290 nan 0.000 0.561 363 D N -1.655 119.009 120.400 0.440 0.000 2.369 363 D HA -0.025 4.615 4.640 0.000 0.000 0.211 363 D C 1.650 178.160 176.300 0.349 0.000 1.077 363 D CA 0.064 54.369 54.000 0.509 0.000 0.842 363 D CB -0.187 40.998 40.800 0.641 0.000 0.947 363 D HN 0.245 nan 8.370 nan 0.000 0.509 364 C N -0.387 119.057 119.300 0.239 0.000 2.519 364 C HA 0.205 4.665 4.460 0.000 0.000 0.297 364 C C 2.538 177.580 174.990 0.088 0.000 1.414 364 C CA 0.475 59.584 59.018 0.152 0.000 1.893 364 C CB -0.621 27.183 27.740 0.106 0.000 2.134 364 C HN 0.141 nan 8.230 nan 0.000 0.580 365 V N 3.357 123.304 119.914 0.055 0.000 2.295 365 V HA -0.175 3.945 4.120 0.000 0.000 0.246 365 V C 2.431 178.471 176.094 -0.090 0.000 1.049 365 V CA 2.281 64.570 62.300 -0.019 0.000 1.024 365 V CB -0.704 31.116 31.823 -0.005 0.000 0.648 365 V HN 0.551 nan 8.190 nan 0.000 0.447 366 I N -0.066 120.521 120.570 0.027 0.000 2.335 366 I HA -0.181 3.989 4.170 0.000 0.000 0.251 366 I C 2.428 178.562 176.117 0.028 0.000 1.129 366 I CA 1.380 62.724 61.300 0.074 0.000 1.402 366 I CB -1.735 36.471 38.000 0.344 0.000 1.069 366 I HN 0.184 nan 8.210 nan 0.000 0.424 367 V N 1.276 121.219 119.914 0.049 0.000 2.379 367 V HA -0.211 3.909 4.120 0.000 0.000 0.245 367 V C 2.572 178.626 176.094 -0.067 0.000 1.044 367 V CA 1.599 63.916 62.300 0.030 0.000 1.036 367 V CB -0.557 31.312 31.823 0.076 0.000 0.664 367 V HN 0.403 nan 8.190 nan 0.000 0.453 368 E N -0.116 119.995 120.200 -0.148 0.000 2.038 368 E HA -0.273 4.077 4.350 0.000 0.000 0.195 368 E C 2.160 178.476 176.600 -0.473 0.000 1.000 368 E CA 1.514 57.773 56.400 -0.235 0.000 0.803 368 E CB -0.321 29.241 29.700 -0.229 0.000 0.750 368 E HN 0.373 nan 8.360 nan 0.000 0.448 369 L N 1.217 121.948 121.223 -0.820 0.000 2.013 369 L HA -0.216 4.124 4.340 0.000 0.000 0.212 369 L C 2.131 178.884 176.870 -0.195 0.000 1.073 369 L CA 1.641 56.109 54.840 -0.620 0.000 0.753 369 L CB -0.460 41.323 42.059 -0.460 0.000 0.890 369 L HN 0.134 nan 8.230 nan 0.000 0.432 370 L N -0.634 120.521 121.223 -0.113 0.000 2.083 370 L HA -0.236 4.104 4.340 0.000 0.000 0.209 370 L C 2.339 179.199 176.870 -0.017 0.000 1.083 370 L CA 1.583 56.410 54.840 -0.020 0.000 0.752 370 L CB -0.659 41.419 42.059 0.032 0.000 0.899 370 L HN 0.453 nan 8.230 nan 0.000 0.433 371 N N 0.098 118.779 118.700 -0.031 0.000 2.058 371 N HA -0.219 4.521 4.740 0.000 0.000 0.191 371 N C 1.983 177.509 175.510 0.027 0.000 1.037 371 N CA 1.927 54.976 53.050 -0.002 0.000 0.848 371 N CB -0.051 38.440 38.487 0.007 0.000 1.021 371 N HN 0.333 nan 8.380 nan 0.000 0.422 372 E N -0.079 120.152 120.200 0.052 0.000 2.110 372 E HA -0.097 4.253 4.350 0.000 0.000 0.193 372 E C 1.952 178.598 176.600 0.077 0.000 0.988 372 E CA 1.945 58.415 56.400 0.117 0.000 0.804 372 E CB -1.326 28.539 29.700 0.276 0.000 0.745 372 E HN 0.711 nan 8.360 nan 0.000 0.458 373 K N 0.457 120.886 120.400 0.049 0.000 2.458 373 K HA 0.225 4.545 4.320 0.000 0.000 0.194 373 K C 0.935 177.550 176.600 0.025 0.000 1.024 373 K CA 0.564 56.872 56.287 0.035 0.000 1.108 373 K CB -0.708 31.807 32.500 0.025 0.000 0.846 373 K HN 0.470 nan 8.250 nan 0.000 0.518 374 K N -0.426 119.987 120.400 0.022 0.000 3.148 374 K HA -0.156 4.164 4.320 0.000 0.000 0.267 374 K C 0.146 176.752 176.600 0.010 0.000 0.996 374 K CA 0.818 57.113 56.287 0.013 0.000 0.737 374 K CB -2.036 30.472 32.500 0.014 0.000 1.308 374 K HN 0.480 nan 8.250 nan 0.000 0.470 375 L N -0.007 121.223 121.223 0.011 0.000 2.906 375 L HA 0.240 4.580 4.340 0.000 0.000 0.255 375 L C 0.362 177.236 176.870 0.005 0.000 1.166 375 L CA -0.429 54.424 54.840 0.022 0.000 0.977 375 L CB 0.300 42.387 42.059 0.047 0.000 1.313 375 L HN 0.173 nan 8.230 nan 0.000 0.549 376 L N 3.346 124.549 121.223 -0.033 0.000 2.361 376 L HA 0.266 4.606 4.340 0.000 0.000 0.278 376 L C -1.647 175.114 176.870 -0.181 0.000 1.113 376 L CA -1.521 53.258 54.840 -0.102 0.000 0.849 376 L CB 0.412 42.422 42.059 -0.081 0.000 1.155 376 L HN -0.060 nan 8.230 nan 0.000 0.452 377 P HA 0.127 nan 4.420 nan 0.000 0.277 377 P C -0.930 176.193 177.300 -0.294 0.000 1.240 377 P CA -0.543 62.352 63.100 -0.343 0.000 0.798 377 P CB 0.959 32.298 31.700 -0.602 0.000 0.979 378 E N 2.226 122.307 120.200 -0.198 0.000 1.996 378 E HA 0.249 4.599 4.350 0.000 0.000 0.280 378 E C -0.165 176.260 176.600 -0.292 0.000 1.092 378 E CA -0.264 56.009 56.400 -0.212 0.000 0.862 378 E CB 0.362 30.011 29.700 -0.085 0.000 1.066 378 E HN 0.404 nan 8.360 nan 0.000 0.396 379 L N 3.480 124.471 121.223 -0.388 0.000 2.360 379 L HA 0.416 4.756 4.340 0.000 0.000 0.271 379 L C 0.452 176.999 176.870 -0.539 0.000 1.057 379 L CA -0.591 54.056 54.840 -0.323 0.000 0.803 379 L CB 0.973 42.903 42.059 -0.214 0.000 1.207 379 L HN 0.360 nan 8.230 nan 0.000 0.445 380 H N -0.752 118.310 119.070 -0.013 0.000 2.961 380 H HA 0.205 4.761 4.556 0.000 0.000 0.371 380 H C -1.238 174.117 175.328 0.045 0.000 1.190 380 H CA -0.898 55.158 56.048 0.014 0.000 1.138 380 H CB 1.989 31.748 29.762 -0.005 0.000 1.816 380 H HN 0.571 nan 8.280 nan 0.000 0.551 381 H N 1.638 120.772 119.070 0.107 0.000 2.955 381 H HA 0.315 4.871 4.556 0.000 0.000 0.290 381 H C -1.037 174.318 175.328 0.045 0.000 1.047 381 H CA 0.081 56.161 56.048 0.053 0.000 1.484 381 H CB -0.082 29.701 29.762 0.035 0.000 1.501 381 H HN 0.162 nan 8.280 nan 0.000 0.521 382 V N 6.467 126.175 119.914 -0.344 0.000 2.680 382 V HA 0.414 4.534 4.120 0.000 0.000 0.309 382 V C -0.489 175.340 176.094 -0.442 0.000 1.052 382 V CA -0.845 61.263 62.300 -0.321 0.000 0.908 382 V CB 1.924 33.670 31.823 -0.129 0.000 1.001 382 V HN 0.616 nan 8.190 nan 0.000 0.431 383 V N 2.390 122.094 119.914 -0.351 0.000 2.914 383 V HA 0.416 4.536 4.120 0.000 0.000 0.314 383 V C 0.390 176.413 176.094 -0.119 0.000 1.084 383 V CA -0.455 61.716 62.300 -0.214 0.000 0.963 383 V CB 2.198 33.910 31.823 -0.185 0.000 1.025 383 V HN 0.914 nan 8.190 nan 0.000 0.432 384 D N 0.906 121.266 120.400 -0.068 0.000 2.103 384 D HA 0.011 4.651 4.640 0.000 0.000 0.199 384 D C -0.166 176.116 176.300 -0.030 0.000 0.978 384 D CA 1.322 55.297 54.000 -0.041 0.000 0.829 384 D CB 0.409 41.196 40.800 -0.021 0.000 0.981 384 D HN 0.574 nan 8.370 nan 0.000 0.464 385 D N 0.209 120.594 120.400 -0.025 0.000 2.863 385 D HA 0.282 4.922 4.640 0.000 0.000 0.245 385 D C -0.910 175.379 176.300 -0.019 0.000 1.211 385 D CA -0.562 53.430 54.000 -0.012 0.000 0.888 385 D CB 2.620 43.420 40.800 0.001 0.000 1.483 385 D HN -0.105 nan 8.370 nan 0.000 0.533 386 L N 2.681 123.891 121.223 -0.021 0.000 2.276 386 L HA 0.324 4.664 4.340 0.000 0.000 0.286 386 L C -0.968 175.882 176.870 -0.033 0.000 1.024 386 L CA -0.599 54.225 54.840 -0.026 0.000 0.826 386 L CB 1.331 43.368 42.059 -0.036 0.000 1.211 386 L HN 0.131 nan 8.230 nan 0.000 0.422 387 V N 6.930 126.819 119.914 -0.042 0.000 2.555 387 V HA 0.242 4.362 4.120 0.000 0.000 0.286 387 V C 0.407 176.450 176.094 -0.085 0.000 1.044 387 V CA 0.071 62.341 62.300 -0.050 0.000 1.026 387 V CB 0.981 32.776 31.823 -0.047 0.000 0.981 387 V HN 0.560 nan 8.190 nan 0.000 0.480 388 I N 7.768 128.286 120.570 -0.086 0.000 2.382 388 I HA 0.353 4.523 4.170 0.000 0.000 0.285 388 I C -2.471 173.604 176.117 -0.070 0.000 1.007 388 I CA -2.078 59.149 61.300 -0.121 0.000 1.142 388 I CB 2.116 39.987 38.000 -0.214 0.000 1.289 388 I HN 0.438 nan 8.210 nan 0.000 0.453 389 P HA 0.097 nan 4.420 nan 0.000 0.276 389 P C 0.461 177.755 177.300 -0.010 0.000 1.230 389 P CA -0.157 62.917 63.100 -0.043 0.000 0.776 389 P CB 0.711 32.369 31.700 -0.070 0.000 0.888 390 F N 2.833 122.730 119.950 -0.089 0.000 2.095 390 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 390 F C 0.591 176.355 175.800 -0.060 0.000 1.104 390 F CA 1.850 59.811 58.000 -0.065 0.000 1.232 390 F CB 0.205 39.173 39.000 -0.053 0.000 0.987 390 F HN 0.358 nan 8.300 nan 0.000 0.475 391 D N -2.703 117.711 120.400 0.023 0.000 2.664 391 D HA 0.139 4.780 4.640 0.000 0.000 0.292 391 D C 0.361 176.645 176.300 -0.026 0.000 1.214 391 D CA -0.541 53.423 54.000 -0.061 0.000 0.932 391 D CB 0.095 40.885 40.800 -0.017 0.000 1.420 391 D HN -0.196 nan 8.370 nan 0.000 0.471 392 E N -0.492 119.687 120.200 -0.036 0.000 2.333 392 E HA -0.128 4.222 4.350 0.000 0.000 0.198 392 E C 1.740 178.333 176.600 -0.012 0.000 1.007 392 E CA 1.590 57.972 56.400 -0.030 0.000 0.845 392 E CB -0.538 29.145 29.700 -0.029 0.000 0.766 392 E HN 0.718 nan 8.360 nan 0.000 0.507 393 T N -1.427 113.129 114.554 0.003 0.000 2.962 393 T HA -0.085 4.265 4.350 0.000 0.000 0.270 393 T C 1.587 176.305 174.700 0.030 0.000 1.088 393 T CA 0.592 62.701 62.100 0.016 0.000 1.127 393 T CB -0.001 68.879 68.868 0.021 0.000 0.883 393 T HN -0.061 nan 8.240 nan 0.000 0.493 394 M N 0.531 120.129 119.600 -0.003 0.000 2.556 394 M HA 0.338 4.818 4.480 0.000 0.000 0.245 394 M C 2.165 178.463 176.300 -0.004 0.000 1.128 394 M CA 0.252 55.527 55.300 -0.042 0.000 1.069 394 M CB -0.911 31.620 32.600 -0.115 0.000 1.469 394 M HN 0.392 nan 8.290 nan 0.000 0.494 395 R N 1.492 121.978 120.500 -0.023 0.000 2.083 395 R HA -0.135 4.205 4.340 0.000 0.000 0.237 395 R C -0.894 175.350 176.300 -0.094 0.000 1.137 395 R CA 1.731 57.794 56.100 -0.062 0.000 0.951 395 R CB -1.154 29.114 30.300 -0.054 0.000 0.851 395 R HN 0.136 nan 8.270 nan 0.000 0.434 396 P HA -0.161 nan 4.420 nan 0.000 0.217 396 P C 0.438 177.543 177.300 -0.325 0.000 1.148 396 P CA 1.396 64.357 63.100 -0.231 0.000 0.828 396 P CB -0.138 31.372 31.700 -0.317 0.000 0.783 397 H N -1.047 117.825 119.070 -0.331 0.000 2.343 397 H HA 0.134 4.690 4.556 0.000 0.000 0.303 397 H C 2.005 177.118 175.328 -0.359 0.000 1.068 397 H CA 1.157 56.860 56.048 -0.576 0.000 1.359 397 H CB -0.725 28.206 29.762 -1.385 0.000 1.402 397 H HN 0.056 nan 8.280 nan 0.000 0.515 398 A N 1.960 124.696 122.820 -0.141 0.000 1.892 398 A HA -0.177 4.143 4.320 0.000 0.000 0.218 398 A C 2.643 180.197 177.584 -0.050 0.000 1.188 398 A CA 1.402 53.391 52.037 -0.081 0.000 0.631 398 A CB -1.117 17.830 19.000 -0.089 0.000 0.822 398 A HN 0.250 nan 8.150 nan 0.000 0.447 399 L N 0.377 121.561 121.223 -0.066 0.000 2.013 399 L HA -0.289 4.051 4.340 0.000 0.000 0.212 399 L C 3.136 180.003 176.870 -0.005 0.000 1.073 399 L CA 1.965 56.779 54.840 -0.042 0.000 0.753 399 L CB -0.591 41.438 42.059 -0.050 0.000 0.890 399 L HN 0.677 nan 8.230 nan 0.000 0.432 400 S N 0.061 115.767 115.700 0.009 0.000 2.365 400 S HA -0.241 4.229 4.470 0.000 0.000 0.225 400 S C 1.905 176.562 174.600 0.094 0.000 1.039 400 S CA 1.508 59.749 58.200 0.068 0.000 1.033 400 S CB -0.925 62.358 63.200 0.138 0.000 0.887 400 S HN 0.368 nan 8.310 nan 0.000 0.447 401 I N 1.229 121.871 120.570 0.120 0.000 2.163 401 I HA -0.167 4.003 4.170 0.000 0.000 0.243 401 I C 2.582 178.737 176.117 0.064 0.000 1.085 401 I CA 1.138 62.510 61.300 0.121 0.000 1.347 401 I CB -0.548 37.540 38.000 0.147 0.000 1.044 401 I HN 0.249 nan 8.210 nan 0.000 0.408 402 L N 1.275 122.518 121.223 0.035 0.000 1.976 402 L HA -0.313 4.027 4.340 0.000 0.000 0.223 402 L C 2.688 179.574 176.870 0.026 0.000 1.081 402 L CA 2.211 57.061 54.840 0.016 0.000 0.784 402 L CB -0.715 41.339 42.059 -0.009 0.000 0.896 402 L HN 0.155 nan 8.230 nan 0.000 0.438 403 R N -0.443 120.075 120.500 0.029 0.000 2.103 403 R HA -0.180 4.160 4.340 0.000 0.000 0.242 403 R C 2.409 178.728 176.300 0.033 0.000 1.142 403 R CA 1.871 57.989 56.100 0.030 0.000 0.960 403 R CB -0.459 29.859 30.300 0.031 0.000 0.858 403 R HN 0.375 nan 8.270 nan 0.000 0.439 404 R N -0.104 120.421 120.500 0.042 0.000 2.083 404 R HA -0.126 4.214 4.340 0.000 0.000 0.237 404 R C 2.379 178.698 176.300 0.031 0.000 1.137 404 R CA 2.041 58.165 56.100 0.039 0.000 0.951 404 R CB -0.587 29.743 30.300 0.050 0.000 0.851 404 R HN 0.287 nan 8.270 nan 0.000 0.434 405 L N -0.055 121.187 121.223 0.032 0.000 2.017 405 L HA -0.211 4.129 4.340 0.000 0.000 0.208 405 L C 2.657 179.540 176.870 0.021 0.000 1.073 405 L CA 1.541 56.397 54.840 0.025 0.000 0.745 405 L CB -0.383 41.690 42.059 0.024 0.000 0.894 405 L HN 0.190 nan 8.230 nan 0.000 0.432 406 R N -0.209 120.305 120.500 0.023 0.000 2.066 406 R HA -0.143 4.197 4.340 0.000 0.000 0.232 406 R C 1.989 178.302 176.300 0.020 0.000 1.131 406 R CA 1.478 57.592 56.100 0.023 0.000 0.955 406 R CB -0.383 29.933 30.300 0.026 0.000 0.851 406 R HN 0.302 nan 8.270 nan 0.000 0.432 407 D N 0.774 121.186 120.400 0.021 0.000 2.158 407 D HA -0.163 4.477 4.640 0.000 0.000 0.197 407 D C 1.675 177.985 176.300 0.016 0.000 0.995 407 D CA 1.601 55.612 54.000 0.019 0.000 0.846 407 D CB -0.244 40.568 40.800 0.020 0.000 0.941 407 D HN 0.279 nan 8.370 nan 0.000 0.456 408 A N -0.572 122.258 122.820 0.017 0.000 2.172 408 A HA 0.225 4.545 4.320 0.000 0.000 0.216 408 A C 1.950 179.541 177.584 0.012 0.000 1.154 408 A CA 1.917 53.962 52.037 0.014 0.000 0.701 408 A CB -0.201 18.807 19.000 0.015 0.000 0.789 408 A HN 0.352 nan 8.150 nan 0.000 0.465 409 G N -1.658 107.149 108.800 0.012 0.000 2.278 409 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 409 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 409 G C 0.443 175.349 174.900 0.010 0.000 1.000 409 G CA 0.027 45.133 45.100 0.011 0.000 0.635 409 G HN 0.605 nan 8.290 nan 0.000 0.495 410 R N 1.083 121.590 120.500 0.010 0.000 2.679 410 R HA 0.523 4.863 4.340 0.000 0.000 0.269 410 R C 0.641 176.946 176.300 0.010 0.000 1.076 410 R CA 0.547 56.651 56.100 0.007 0.000 1.160 410 R CB 0.700 31.005 30.300 0.007 0.000 1.054 410 R HN 0.492 nan 8.270 nan 0.000 0.507 411 S N 0.245 115.947 115.700 0.004 0.000 2.429 411 S HA 0.678 5.148 4.470 0.000 0.000 0.302 411 S C -0.577 174.026 174.600 0.005 0.000 1.115 411 S CA -0.831 57.374 58.200 0.010 0.000 1.095 411 S CB 1.778 64.980 63.200 0.004 0.000 0.987 411 S HN 0.677 nan 8.310 nan 0.000 0.474 412 A N 2.411 125.243 122.820 0.019 0.000 2.435 412 A HA 0.807 5.127 4.320 0.000 0.000 0.304 412 A C -0.896 176.705 177.584 0.029 0.000 1.064 412 A CA -0.626 51.419 52.037 0.013 0.000 0.727 412 A CB 1.757 20.763 19.000 0.010 0.000 1.284 412 A HN 0.789 nan 8.150 nan 0.000 0.415 413 D N -0.018 120.395 120.400 0.020 0.000 2.654 413 D HA 0.769 5.409 4.640 0.000 0.000 0.255 413 D C -1.051 175.224 176.300 -0.042 0.000 1.101 413 D CA -0.217 53.809 54.000 0.042 0.000 1.116 413 D CB 1.718 42.587 40.800 0.114 0.000 1.348 413 D HN 0.570 nan 8.370 nan 0.000 0.609 414 I N 0.092 120.570 120.570 -0.154 0.000 2.918 414 I HA 0.295 4.466 4.170 0.000 0.000 0.301 414 I C -1.239 174.597 176.117 -0.468 0.000 1.312 414 I CA -0.873 60.234 61.300 -0.322 0.000 1.007 414 I CB 2.052 39.792 38.000 -0.432 0.000 1.281 414 I HN 0.116 nan 8.210 nan 0.000 0.440 415 V N 7.105 126.837 119.914 -0.303 0.000 2.415 415 V HA 0.097 4.217 4.120 0.000 0.000 0.267 415 V C 0.441 176.342 176.094 -0.321 0.000 1.042 415 V CA 0.427 62.574 62.300 -0.255 0.000 1.000 415 V CB 0.405 32.131 31.823 -0.161 0.000 1.015 415 V HN 0.650 nan 8.190 nan 0.000 0.478 416 F N 0.955 120.834 119.950 -0.119 0.000 2.104 416 F HA 0.074 4.601 4.527 0.000 0.000 0.288 416 F C 1.526 177.270 175.800 -0.093 0.000 1.107 416 F CA 0.890 58.837 58.000 -0.089 0.000 1.208 416 F CB 0.006 38.953 39.000 -0.088 0.000 1.033 416 F HN 0.419 nan 8.300 nan 0.000 0.478 417 D N 0.395 120.846 120.400 0.086 0.000 2.411 417 D HA 0.251 4.891 4.640 0.000 0.000 0.251 417 D C 0.244 176.518 176.300 -0.043 0.000 1.201 417 D CA -0.024 53.980 54.000 0.006 0.000 0.996 417 D CB 0.420 41.208 40.800 -0.021 0.000 1.101 417 D HN -0.026 nan 8.370 nan 0.000 0.504 418 K N 1.319 121.690 120.400 -0.048 0.000 2.412 418 K HA 0.137 4.457 4.320 0.000 0.000 0.284 418 K C 0.209 176.761 176.600 -0.080 0.000 1.046 418 K CA -0.071 56.175 56.287 -0.068 0.000 0.999 418 K CB 0.040 32.505 32.500 -0.058 0.000 0.941 418 K HN 0.181 nan 8.250 nan 0.000 0.474 419 K N 1.089 121.428 120.400 -0.101 0.000 2.395 419 K HA 0.644 4.964 4.320 0.000 0.000 0.247 419 K C 0.114 176.645 176.600 -0.114 0.000 0.973 419 K CA -0.774 55.453 56.287 -0.100 0.000 0.828 419 K CB 1.671 34.105 32.500 -0.110 0.000 1.272 419 K HN 0.689 nan 8.250 nan 0.000 0.439 420 K N 0.564 120.911 120.400 -0.088 0.000 2.168 420 K HA 0.251 4.571 4.320 0.000 0.000 0.258 420 K C 1.363 177.913 176.600 -0.084 0.000 1.010 420 K CA 0.270 56.504 56.287 -0.088 0.000 0.929 420 K CB -0.214 32.259 32.500 -0.045 0.000 0.998 420 K HN 0.491 nan 8.250 nan 0.000 0.479 421 V N -0.099 119.765 119.914 -0.082 0.000 2.287 421 V HA -0.212 3.908 4.120 0.000 0.000 0.248 421 V C 2.330 178.483 176.094 0.100 0.000 1.053 421 V CA 2.345 64.615 62.300 -0.050 0.000 1.027 421 V CB -1.340 30.508 31.823 0.043 0.000 0.646 421 V HN 1.035 nan 8.190 nan 0.000 0.447 422 V N -0.574 119.446 119.914 0.176 0.000 2.626 422 V HA -0.268 3.852 4.120 0.000 0.000 0.252 422 V C 2.483 178.678 176.094 0.168 0.000 1.067 422 V CA 2.524 64.972 62.300 0.245 0.000 1.081 422 V CB -0.783 31.122 31.823 0.137 0.000 0.686 422 V HN 0.680 nan 8.190 nan 0.000 0.468 423 Q N -0.026 119.820 119.800 0.077 0.000 2.172 423 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 423 Q C 2.238 178.272 176.000 0.056 0.000 0.964 423 Q CA 1.549 57.383 55.803 0.053 0.000 0.855 423 Q CB -0.260 28.482 28.738 0.007 0.000 0.918 423 Q HN 0.795 nan 8.270 nan 0.000 0.444 424 A N -0.167 122.646 122.820 -0.011 0.000 1.929 424 A HA -0.109 4.211 4.320 0.000 0.000 0.216 424 A C 1.598 179.168 177.584 -0.023 0.000 1.176 424 A CA 0.761 52.768 52.037 -0.051 0.000 0.628 424 A CB -0.665 18.202 19.000 -0.222 0.000 0.816 424 A HN 0.417 nan 8.150 nan 0.000 0.444 425 F N 0.799 120.787 119.950 0.064 0.000 2.216 425 F HA -0.154 4.373 4.527 0.000 0.000 0.300 425 F C 2.204 178.032 175.800 0.046 0.000 1.085 425 F CA 1.362 59.389 58.000 0.045 0.000 1.326 425 F CB -0.667 38.349 39.000 0.028 0.000 1.027 425 F HN 0.204 nan 8.300 nan 0.000 0.497 426 N N -0.479 118.355 118.700 0.224 0.000 2.013 426 N HA -0.272 4.468 4.740 0.000 0.000 0.195 426 N C 1.831 177.433 175.510 0.153 0.000 1.051 426 N CA 1.622 54.766 53.050 0.157 0.000 0.851 426 N CB -1.048 37.519 38.487 0.134 0.000 1.044 426 N HN 0.282 nan 8.380 nan 0.000 0.422 427 Y N 1.340 121.665 120.300 0.043 0.000 2.193 427 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 427 Y C 2.093 178.018 175.900 0.042 0.000 1.166 427 Y CA 1.577 59.700 58.100 0.037 0.000 1.181 427 Y CB -0.772 37.700 38.460 0.020 0.000 0.976 427 Y HN 0.123 nan 8.280 nan 0.000 0.520 428 A N 0.235 123.019 122.820 -0.060 0.000 1.834 428 A HA -0.313 4.007 4.320 0.000 0.000 0.216 428 A C 2.068 179.591 177.584 -0.101 0.000 1.203 428 A CA 2.278 54.242 52.037 -0.121 0.000 0.621 428 A CB -1.503 17.508 19.000 0.019 0.000 0.841 428 A HN 0.602 nan 8.150 nan 0.000 0.446 429 D N -0.858 119.538 120.400 -0.005 0.000 2.158 429 D HA -0.174 4.466 4.640 0.000 0.000 0.197 429 D C 2.078 178.351 176.300 -0.045 0.000 0.995 429 D CA 2.376 56.367 54.000 -0.016 0.000 0.846 429 D CB -0.152 40.660 40.800 0.020 0.000 0.941 429 D HN 0.364 nan 8.370 nan 0.000 0.456 430 R N 0.090 120.569 120.500 -0.035 0.000 2.357 430 R HA 0.152 4.492 4.340 0.000 0.000 0.202 430 R C 1.716 177.980 176.300 -0.059 0.000 1.047 430 R CA 1.405 57.493 56.100 -0.020 0.000 1.034 430 R CB -1.179 29.151 30.300 0.050 0.000 0.875 430 R HN 0.655 nan 8.270 nan 0.000 0.473 431 I N -6.681 113.807 120.570 -0.137 0.000 3.578 431 I HA 0.647 4.817 4.170 0.000 0.000 0.321 431 I C 0.867 176.909 176.117 -0.124 0.000 1.510 431 I CA 0.351 61.596 61.300 -0.091 0.000 1.002 431 I CB 0.984 38.838 38.000 -0.243 0.000 1.427 431 I HN 0.189 nan 8.210 nan 0.000 0.575 432 G N 1.067 109.791 108.800 -0.126 0.000 2.313 432 G HA2 0.020 3.980 3.960 0.000 0.000 0.215 432 G HA3 0.020 3.980 3.960 0.000 0.000 0.215 432 G C 1.147 175.970 174.900 -0.128 0.000 1.023 432 G CA 0.564 45.572 45.100 -0.152 0.000 0.626 432 G HN 1.757 nan 8.290 nan 0.000 0.503 433 A N -1.517 121.229 122.820 -0.123 0.000 4.957 433 A HA -0.051 4.269 4.320 0.000 0.000 0.317 433 A C 2.001 179.552 177.584 -0.055 0.000 1.940 433 A CA 3.498 55.492 52.037 -0.072 0.000 0.711 433 A CB -1.575 17.399 19.000 -0.043 0.000 1.328 433 A HN 2.325 nan 8.150 nan 0.000 0.369 434 L N -2.727 118.471 121.223 -0.042 0.000 3.447 434 L HA -0.235 4.105 4.340 0.000 0.000 0.337 434 L C 0.845 177.713 176.870 -0.003 0.000 4.145 434 L CA 3.430 58.254 54.840 -0.026 0.000 1.229 434 L CB -0.740 41.299 42.059 -0.033 0.000 3.307 434 L HN 1.410 nan 8.230 nan 0.000 0.751 435 R N -1.000 119.503 120.500 0.006 0.000 2.535 435 R HA 0.673 5.013 4.340 0.000 0.000 0.274 435 R C -1.235 175.095 176.300 0.050 0.000 1.090 435 R CA 0.146 56.265 56.100 0.032 0.000 0.930 435 R CB 1.554 31.868 30.300 0.023 0.000 1.223 435 R HN 0.270 nan 8.270 nan 0.000 0.441 436 A N 3.537 126.419 122.820 0.103 0.000 2.276 436 A HA 0.531 4.851 4.320 0.000 0.000 0.316 436 A C -0.761 176.885 177.584 0.105 0.000 1.229 436 A CA -0.530 51.582 52.037 0.124 0.000 0.851 436 A CB 1.339 20.533 19.000 0.324 0.000 1.165 436 A HN 0.385 nan 8.150 nan 0.000 0.513 437 V N 4.845 124.789 119.914 0.049 0.000 2.293 437 V HA 0.239 4.359 4.120 0.000 0.000 0.275 437 V C 0.058 176.175 176.094 0.039 0.000 1.021 437 V CA -0.295 62.038 62.300 0.054 0.000 0.815 437 V CB 0.847 32.696 31.823 0.044 0.000 1.025 437 V HN 0.832 nan 8.190 nan 0.000 0.448 438 L N 5.657 126.925 121.223 0.075 0.000 2.331 438 L HA 0.532 4.872 4.340 0.000 0.000 0.278 438 L C -0.629 176.295 176.870 0.091 0.000 1.106 438 L CA -0.184 54.702 54.840 0.076 0.000 0.824 438 L CB 1.567 43.714 42.059 0.147 0.000 1.142 438 L HN 0.396 nan 8.230 nan 0.000 0.443 439 V N 5.293 125.255 119.914 0.080 0.000 2.349 439 V HA 0.616 4.736 4.120 0.000 0.000 0.284 439 V C 0.089 176.221 176.094 0.063 0.000 1.014 439 V CA -0.417 61.928 62.300 0.076 0.000 0.826 439 V CB 1.095 32.930 31.823 0.019 0.000 1.009 439 V HN 0.867 nan 8.190 nan 0.000 0.431 440 A N 7.065 129.906 122.820 0.035 0.000 2.423 440 A HA 0.944 5.264 4.320 0.000 0.000 0.304 440 A C -1.981 175.539 177.584 -0.106 0.000 1.104 440 A CA -1.686 50.290 52.037 -0.101 0.000 0.757 440 A CB 1.979 20.814 19.000 -0.275 0.000 1.313 440 A HN 0.502 nan 8.150 nan 0.000 0.423 441 P HA -0.088 nan 4.420 nan 0.000 0.217 441 P C 0.320 177.595 177.300 -0.042 0.000 1.154 441 P CA 1.243 64.278 63.100 -0.109 0.000 0.841 441 P CB 0.160 31.779 31.700 -0.135 0.000 0.788 442 D N 0.480 120.812 120.400 -0.113 0.000 2.127 442 D HA -0.196 4.444 4.640 0.000 0.000 0.190 442 D C 1.964 178.249 176.300 -0.025 0.000 1.000 442 D CA 1.531 55.486 54.000 -0.075 0.000 0.839 442 D CB -0.601 40.131 40.800 -0.114 0.000 0.955 442 D HN 0.225 nan 8.370 nan 0.000 0.446 443 E N -0.249 119.942 120.200 -0.015 0.000 2.072 443 E HA -0.098 4.252 4.350 0.000 0.000 0.190 443 E C 1.871 178.504 176.600 0.055 0.000 0.982 443 E CA 0.407 56.816 56.400 0.015 0.000 0.803 443 E CB -0.323 29.392 29.700 0.025 0.000 0.755 443 E HN 0.411 nan 8.360 nan 0.000 0.453 444 W N 1.503 122.748 121.300 -0.092 0.000 2.338 444 W HA -0.220 4.440 4.660 -0.000 0.000 0.304 444 W C 2.041 178.518 176.519 -0.069 0.000 1.212 444 W CA 1.884 59.177 57.345 -0.087 0.000 1.264 444 W CB -0.270 29.096 29.460 -0.157 0.000 1.142 444 W HN 0.156 nan 8.180 nan 0.000 0.512 445 A N 1.129 124.002 122.820 0.088 0.000 1.940 445 A HA -0.214 4.106 4.320 0.000 0.000 0.219 445 A C 2.042 179.581 177.584 -0.077 0.000 1.176 445 A CA 2.938 54.980 52.037 0.009 0.000 0.631 445 A CB -1.311 17.708 19.000 0.031 0.000 0.814 445 A HN 0.315 nan 8.150 nan 0.000 0.446 446 R N -0.583 119.871 120.500 -0.076 0.000 2.335 446 R HA 0.397 4.737 4.340 0.000 0.000 0.223 446 R C 1.566 177.783 176.300 -0.138 0.000 0.940 446 R CA 1.177 57.225 56.100 -0.087 0.000 1.086 446 R CB -1.767 28.499 30.300 -0.056 0.000 1.073 446 R HN 1.998 nan 8.270 nan 0.000 0.504 447 G N -2.202 106.452 108.800 -0.242 0.000 2.225 447 G HA2 0.129 4.089 3.960 0.000 0.000 0.264 447 G HA3 0.129 4.089 3.960 0.000 0.000 0.264 447 G C 0.086 174.834 174.900 -0.253 0.000 1.060 447 G CA 1.046 45.944 45.100 -0.337 0.000 0.833 447 G HN 1.432 nan 8.290 nan 0.000 0.498 448 E N -1.910 118.183 120.200 -0.179 0.000 2.423 448 E HA 1.035 5.385 4.350 0.000 0.000 0.269 448 E C 0.070 176.691 176.600 0.036 0.000 0.948 448 E CA -0.207 56.155 56.400 -0.063 0.000 0.802 448 E CB 2.456 32.134 29.700 -0.036 0.000 1.339 448 E HN 1.920 nan 8.360 nan 0.000 0.445 449 V N -2.769 117.178 119.914 0.056 0.000 3.188 449 V HA 0.844 4.964 4.120 0.000 0.000 0.305 449 V C -0.501 175.636 176.094 0.072 0.000 1.232 449 V CA -1.208 61.154 62.300 0.104 0.000 1.043 449 V CB 1.862 33.764 31.823 0.131 0.000 1.068 449 V HN 0.867 nan 8.190 nan 0.000 0.439 450 R N 0.519 121.069 120.500 0.083 0.000 2.393 450 R HA 0.838 5.178 4.340 0.000 0.000 0.310 450 R C -1.622 174.732 176.300 0.091 0.000 0.968 450 R CA -0.491 55.657 56.100 0.080 0.000 0.867 450 R CB 1.935 32.290 30.300 0.093 0.000 1.124 450 R HN 0.737 nan 8.270 nan 0.000 0.450 451 V N 4.943 124.903 119.914 0.077 0.000 2.407 451 V HA 0.332 4.452 4.120 0.000 0.000 0.291 451 V C -0.700 175.440 176.094 0.077 0.000 1.018 451 V CA -0.725 61.621 62.300 0.077 0.000 0.842 451 V CB 1.709 33.563 31.823 0.053 0.000 0.996 451 V HN 0.700 nan 8.190 nan 0.000 0.426 452 K N 5.670 126.135 120.400 0.109 0.000 2.394 452 K HA 0.592 4.912 4.320 0.000 0.000 0.260 452 K C -0.696 175.948 176.600 0.072 0.000 0.967 452 K CA -0.630 55.708 56.287 0.085 0.000 0.855 452 K CB 1.600 34.162 32.500 0.104 0.000 1.101 452 K HN 0.493 nan 8.250 nan 0.000 0.433 453 M N 4.064 123.684 119.600 0.033 0.000 2.146 453 M HA 0.154 4.634 4.480 0.000 0.000 0.357 453 M C -0.256 176.048 176.300 0.007 0.000 1.261 453 M CA -0.758 54.554 55.300 0.021 0.000 1.106 453 M CB 0.483 33.088 32.600 0.009 0.000 1.612 453 M HN 0.281 nan 8.290 nan 0.000 0.470 454 L N 4.047 125.276 121.223 0.010 0.000 2.583 454 L HA 0.223 4.563 4.340 0.000 0.000 0.239 454 L C 1.286 178.147 176.870 -0.015 0.000 1.347 454 L CA 0.173 55.011 54.840 -0.004 0.000 1.246 454 L CB -1.750 40.315 42.059 0.009 0.000 1.496 454 L HN 0.803 nan 8.230 nan 0.000 0.413 469 I N -0.773 119.817 120.570 0.033 0.000 2.743 469 I HA 0.760 4.930 4.170 0.000 0.000 0.292 469 I C -0.604 175.529 176.117 0.027 0.000 1.343 469 I CA -1.121 60.192 61.300 0.023 0.000 1.038 469 I CB 1.349 39.360 38.000 0.018 0.000 1.311 469 I HN 0.827 nan 8.210 nan 0.000 0.426 470 V N 5.430 125.354 119.914 0.017 0.000 2.509 470 V HA 0.841 4.961 4.120 0.000 0.000 0.284 470 V C 0.132 176.231 176.094 0.008 0.000 1.047 470 V CA -0.452 61.856 62.300 0.014 0.000 0.952 470 V CB 1.087 32.912 31.823 0.004 0.000 0.988 470 V HN 0.750 nan 8.190 nan 0.000 0.469 471 L N 5.007 126.235 121.223 0.009 0.000 2.465 471 L HA 0.418 4.758 4.340 0.000 0.000 0.257 471 L C -2.026 174.838 176.870 -0.010 0.000 0.988 471 L CA -1.490 53.351 54.840 0.002 0.000 0.827 471 L CB 2.576 44.642 42.059 0.012 0.000 1.397 471 L HN 0.320 nan 8.230 nan 0.000 0.410 472 P HA -0.083 nan 4.420 nan 0.000 0.214 472 P C 1.150 178.426 177.300 -0.040 0.000 1.162 472 P CA 1.256 64.329 63.100 -0.045 0.000 0.879 472 P CB 0.442 32.116 31.700 -0.043 0.000 0.786 473 V N -2.449 117.457 119.914 -0.014 0.000 3.085 473 V HA 0.359 4.479 4.120 0.000 0.000 0.245 473 V C 0.977 177.065 176.094 -0.010 0.000 1.114 473 V CA 2.009 64.306 62.300 -0.006 0.000 1.108 473 V CB -0.573 31.255 31.823 0.010 0.000 0.798 473 V HN 0.244 nan 8.190 nan 0.000 0.471 474 D N 0.000 120.393 120.400 -0.011 0.000 6.856 474 D HA 0.000 4.640 4.640 0.000 0.000 0.175 474 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 474 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 474 D HN 0.000 nan 8.370 nan 0.000 0.683