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 1eg4_1_A DATA FIRST_RESID 47 DATA SEQUENCE PASQHFLSTS VQGPWERAIS PNKVPYYINH ETQTTCWDHP KMTELYQSLA DATA SEQUENCE DLNNVRFSAY RTAMKLRRLQ KALCLDLLSL SAACDALDQH NLKQNDQPMD DATA SEQUENCE ILQIINCLTT IYDRLEQEHN NLVNVPLCVD MCLNWLLNVY DTGRTGRIRV DATA SEQUENCE LSFKTGIISL CKAHLEDKYR YLFKQVASST GFCDQRRLGL LLHDSIQIPR DATA SEQUENCE QLGEVASFGG SNIEPSVRSC FQFANNKPEI EAALFLDWMR LEPQSMVWLP DATA SEQUENCE VLHRVAAAET 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 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.237 177.300 -0.105 0.000 1.155 47 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 47 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 48 A N 1.471 124.241 122.820 -0.084 0.000 1.927 48 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 48 A C 2.093 179.626 177.584 -0.085 0.000 1.185 48 A CA 2.681 54.652 52.037 -0.111 0.000 0.639 48 A CB -1.118 17.883 19.000 0.001 0.000 0.820 48 A HN 0.867 nan 8.150 nan 0.000 0.451 49 S N -1.047 114.660 115.700 0.011 0.000 2.440 49 S HA -0.269 4.200 4.470 -0.001 0.000 0.240 49 S C 1.862 176.513 174.600 0.084 0.000 1.014 49 S CA 1.471 59.739 58.200 0.112 0.000 0.980 49 S CB -0.496 62.779 63.200 0.125 0.000 0.775 49 S HN 0.575 nan 8.310 nan 0.000 0.499 50 Q N 1.050 120.824 119.800 -0.044 0.000 2.112 50 Q HA -0.168 4.172 4.340 -0.001 0.000 0.206 50 Q C 2.048 178.059 176.000 0.019 0.000 0.987 50 Q CA 1.854 57.622 55.803 -0.057 0.000 0.858 50 Q CB -0.632 28.029 28.738 -0.129 0.000 0.905 50 Q HN 0.772 nan 8.270 nan 0.000 0.420 51 H N -0.728 118.404 119.070 0.104 0.000 2.290 51 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 51 H C 1.859 177.292 175.328 0.175 0.000 1.087 51 H CA 1.348 57.464 56.048 0.114 0.000 1.291 51 H CB -0.895 28.930 29.762 0.105 0.000 1.369 51 H HN 0.220 nan 8.280 nan 0.000 0.492 52 F N 1.470 121.508 119.950 0.147 0.000 2.075 52 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 52 F C 2.205 178.056 175.800 0.086 0.000 1.113 52 F CA 1.261 59.323 58.000 0.102 0.000 1.218 52 F CB -0.732 38.319 39.000 0.084 0.000 0.984 52 F HN -0.004 nan 8.300 nan 0.000 0.472 53 L N 0.126 121.262 121.223 -0.145 0.000 2.558 53 L HA -0.012 4.328 4.340 -0.001 0.000 0.225 53 L C 2.423 179.248 176.870 -0.075 0.000 1.128 53 L CA 0.770 55.454 54.840 -0.261 0.000 0.868 53 L CB -0.801 41.160 42.059 -0.163 0.000 1.006 53 L HN 0.257 nan 8.230 nan 0.000 0.454 54 S N -0.872 114.828 115.700 0.000 0.000 2.442 54 S HA -0.178 4.292 4.470 -0.001 0.000 0.236 54 S C 1.939 176.564 174.600 0.042 0.000 1.007 54 S CA 1.423 59.643 58.200 0.033 0.000 0.965 54 S CB -0.863 62.375 63.200 0.063 0.000 0.773 54 S HN 0.562 nan 8.310 nan 0.000 0.504 55 T N 0.154 114.722 114.554 0.023 0.000 3.160 55 T HA 0.088 4.438 4.350 -0.001 0.000 0.257 55 T C 1.690 176.400 174.700 0.018 0.000 1.147 55 T CA 0.759 62.875 62.100 0.026 0.000 1.064 55 T CB -0.569 68.314 68.868 0.025 0.000 0.949 55 T HN 0.604 nan 8.240 nan 0.000 0.526 56 S N -0.235 115.482 115.700 0.027 0.000 2.522 56 S HA 0.196 4.666 4.470 -0.001 0.000 0.227 56 S C 0.525 175.219 174.600 0.157 0.000 0.986 56 S CA -0.367 57.888 58.200 0.092 0.000 0.929 56 S CB -0.200 63.094 63.200 0.156 0.000 0.769 56 S HN 0.369 nan 8.310 nan 0.000 0.529 57 V N 1.807 121.767 119.914 0.077 0.000 2.962 57 V HA 0.578 4.698 4.120 -0.001 0.000 0.313 57 V C -1.061 175.081 176.094 0.080 0.000 1.099 57 V CA -0.720 61.590 62.300 0.016 0.000 0.971 57 V CB 2.210 34.026 31.823 -0.010 0.000 1.028 57 V HN 0.657 nan 8.190 nan 0.000 0.430 58 Q N 2.842 122.708 119.800 0.110 0.000 2.975 58 Q HA 0.666 5.005 4.340 -0.001 0.000 0.352 58 Q C 0.549 176.664 176.000 0.191 0.000 0.817 58 Q CA -0.059 55.820 55.803 0.127 0.000 0.830 58 Q CB 1.001 29.791 28.738 0.086 0.000 1.346 58 Q HN 1.530 nan 8.270 nan 0.000 0.505 59 G N 1.491 110.373 108.800 0.137 0.000 2.583 59 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.292 59 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.292 59 G C -1.623 173.347 174.900 0.116 0.000 1.203 59 G CA 0.356 45.533 45.100 0.128 0.000 0.987 59 G HN 0.680 nan 8.290 nan 0.000 0.554 60 P HA 0.207 nan 4.420 nan 0.000 0.255 60 P C -0.111 177.111 177.300 -0.130 0.000 1.248 60 P CA 0.210 63.297 63.100 -0.021 0.000 0.807 60 P CB 0.092 31.715 31.700 -0.129 0.000 1.150 61 W N 1.144 122.449 121.300 0.007 0.000 2.375 61 W HA 0.474 5.134 4.660 -0.000 0.000 0.336 61 W C 0.589 177.094 176.519 -0.023 0.000 1.160 61 W CA -0.155 57.164 57.345 -0.042 0.000 1.266 61 W CB 1.158 30.583 29.460 -0.058 0.000 1.195 61 W HN -0.136 nan 8.180 nan 0.000 0.599 62 E N 2.277 122.588 120.200 0.185 0.000 2.304 62 E HA 0.263 4.612 4.350 -0.001 0.000 0.277 62 E C -1.104 175.493 176.600 -0.006 0.000 0.898 62 E CA -0.962 55.488 56.400 0.084 0.000 0.764 62 E CB 1.428 31.150 29.700 0.037 0.000 1.216 62 E HN 0.475 nan 8.360 nan 0.000 0.419 63 R N 2.683 123.155 120.500 -0.045 0.000 2.357 63 R HA 0.681 5.021 4.340 -0.001 0.000 0.296 63 R C -1.244 174.843 176.300 -0.355 0.000 1.052 63 R CA 0.034 55.964 56.100 -0.284 0.000 0.988 63 R CB 1.166 31.373 30.300 -0.155 0.000 1.025 63 R HN 0.469 nan 8.270 nan 0.000 0.469 64 A N 4.662 127.118 122.820 -0.606 0.000 2.532 64 A HA 0.627 4.946 4.320 -0.001 0.000 0.290 64 A C -1.422 175.892 177.584 -0.450 0.000 1.143 64 A CA -0.856 50.854 52.037 -0.544 0.000 0.728 64 A CB 1.489 20.014 19.000 -0.792 0.000 1.317 64 A HN 0.547 nan 8.150 nan 0.000 0.414 65 I N 1.729 122.226 120.570 -0.121 0.000 2.436 65 I HA 0.370 4.540 4.170 -0.001 0.000 0.289 65 I C 0.774 177.054 176.117 0.273 0.000 1.010 65 I CA -0.318 61.032 61.300 0.084 0.000 1.098 65 I CB 1.223 39.245 38.000 0.038 0.000 1.266 65 I HN 0.786 nan 8.210 nan 0.000 0.434 66 S N 7.220 123.144 115.700 0.374 0.000 2.592 66 S HA 0.375 4.845 4.470 -0.001 0.000 0.271 66 S C -1.605 173.085 174.600 0.150 0.000 1.326 66 S CA -0.870 57.484 58.200 0.257 0.000 1.024 66 S CB 0.845 64.188 63.200 0.239 0.000 0.921 66 S HN 0.535 nan 8.310 nan 0.000 0.527 67 P HA -0.082 nan 4.420 nan 0.000 0.226 67 P C 0.229 177.563 177.300 0.057 0.000 1.146 67 P CA 0.873 64.013 63.100 0.066 0.000 0.773 67 P CB -0.231 31.498 31.700 0.048 0.000 0.772 68 N N 0.212 118.952 118.700 0.068 0.000 2.398 68 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 68 N C 0.388 175.927 175.510 0.047 0.000 1.122 68 N CA 0.161 53.242 53.050 0.052 0.000 0.866 68 N CB -0.035 38.488 38.487 0.060 0.000 0.970 68 N HN 0.007 nan 8.380 nan 0.000 0.462 69 K N -0.812 119.626 120.400 0.064 0.000 3.470 69 K HA -0.086 4.233 4.320 -0.001 0.000 0.305 69 K C -0.727 175.915 176.600 0.069 0.000 1.363 69 K CA 0.229 56.549 56.287 0.055 0.000 0.927 69 K CB -2.232 30.285 32.500 0.028 0.000 1.355 69 K HN 0.075 nan 8.250 nan 0.000 0.466 70 V N 2.033 122.016 119.914 0.115 0.000 2.439 70 V HA 0.308 4.428 4.120 -0.001 0.000 0.282 70 V C -1.998 174.264 176.094 0.281 0.000 1.039 70 V CA -1.769 60.611 62.300 0.132 0.000 0.913 70 V CB 1.533 33.371 31.823 0.026 0.000 0.983 70 V HN -0.082 nan 8.190 nan 0.000 0.460 71 P HA 0.344 nan 4.420 nan 0.000 0.271 71 P C -1.338 176.149 177.300 0.313 0.000 1.218 71 P CA 0.085 63.258 63.100 0.122 0.000 0.780 71 P CB 0.274 31.990 31.700 0.026 0.000 0.901 72 Y N -0.396 119.800 120.300 -0.173 0.000 2.670 72 Y HA 0.705 5.255 4.550 -0.001 0.000 0.334 72 Y C -1.918 173.656 175.900 -0.544 0.000 1.185 72 Y CA -1.452 56.564 58.100 -0.140 0.000 1.053 72 Y CB 0.904 39.285 38.460 -0.131 0.000 1.298 72 Y HN 0.216 nan 8.280 nan 0.000 0.459 73 Y N 2.050 122.385 120.300 0.057 0.000 2.376 73 Y HA 0.673 5.223 4.550 -0.001 0.000 0.340 73 Y C -0.580 175.405 175.900 0.142 0.000 0.965 73 Y CA -1.125 57.003 58.100 0.047 0.000 1.078 73 Y CB 1.983 40.503 38.460 0.099 0.000 1.193 73 Y HN 0.520 nan 8.280 nan 0.000 0.452 74 I N 3.280 123.894 120.570 0.072 0.000 2.412 74 I HA 0.286 4.456 4.170 -0.001 0.000 0.296 74 I C -0.432 175.437 176.117 -0.412 0.000 0.987 74 I CA -0.749 60.449 61.300 -0.170 0.000 1.180 74 I CB 1.322 39.107 38.000 -0.358 0.000 1.340 74 I HN 0.560 nan 8.210 nan 0.000 0.455 75 N N 4.948 123.236 118.700 -0.687 0.000 2.558 75 N HA 0.198 4.938 4.740 -0.001 0.000 0.242 75 N C 0.599 175.749 175.510 -0.599 0.000 0.979 75 N CA -0.295 52.117 53.050 -1.064 0.000 0.931 75 N CB 0.626 38.281 38.487 -1.387 0.000 1.122 75 N HN 0.508 nan 8.380 nan 0.000 0.508 76 H N 1.531 120.398 119.070 -0.338 0.000 2.491 76 H HA -0.076 4.480 4.556 -0.001 0.000 0.290 76 H C 1.228 176.445 175.328 -0.185 0.000 1.050 76 H CA 0.884 56.812 56.048 -0.200 0.000 1.309 76 H CB 0.587 30.266 29.762 -0.139 0.000 1.392 76 H HN 0.714 nan 8.280 nan 0.000 0.554 77 E N 0.848 120.968 120.200 -0.133 0.000 2.046 77 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 77 E C 1.737 178.267 176.600 -0.116 0.000 0.982 77 E CA 1.807 58.139 56.400 -0.113 0.000 0.800 77 E CB 0.242 29.863 29.700 -0.131 0.000 0.756 77 E HN 0.431 nan 8.360 nan 0.000 0.449 78 T N -2.346 112.103 114.554 -0.176 0.000 3.081 78 T HA 0.092 4.442 4.350 -0.001 0.000 0.250 78 T C 0.282 174.912 174.700 -0.116 0.000 1.100 78 T CA 0.127 62.149 62.100 -0.131 0.000 1.038 78 T CB 0.077 68.863 68.868 -0.136 0.000 0.962 78 T HN 0.239 nan 8.240 nan 0.000 0.516 79 Q N 1.712 121.433 119.800 -0.132 0.000 2.460 79 Q HA -0.148 4.192 4.340 -0.001 0.000 0.311 79 Q C -0.225 175.714 176.000 -0.101 0.000 1.396 79 Q CA 0.749 56.495 55.803 -0.095 0.000 0.838 79 Q CB -2.363 26.347 28.738 -0.047 0.000 1.140 79 Q HN 0.894 nan 8.270 nan 0.000 0.415 80 T N -4.244 110.222 114.554 -0.148 0.000 2.864 80 T HA 0.783 5.133 4.350 -0.001 0.000 0.289 80 T C -0.100 174.543 174.700 -0.094 0.000 1.082 80 T CA -0.657 61.381 62.100 -0.102 0.000 1.009 80 T CB 2.775 71.597 68.868 -0.077 0.000 1.234 80 T HN 0.004 nan 8.240 nan 0.000 0.526 81 T N 0.147 114.679 114.554 -0.036 0.000 2.909 81 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 81 T C -1.409 173.311 174.700 0.034 0.000 1.073 81 T CA -0.547 61.575 62.100 0.037 0.000 0.999 81 T CB 1.412 70.275 68.868 -0.008 0.000 1.098 81 T HN 1.058 nan 8.240 nan 0.000 0.477 82 C N 1.954 121.337 119.300 0.138 0.000 3.082 82 C HA 0.526 4.985 4.460 -0.001 0.000 0.324 82 C C 0.188 175.298 174.990 0.199 0.000 1.210 82 C CA -0.859 58.223 59.018 0.106 0.000 1.366 82 C CB 0.533 28.419 27.740 0.244 0.000 1.756 82 C HN 1.172 nan 8.230 nan 0.000 0.485 83 W N 0.867 122.297 121.300 0.217 0.000 2.436 83 W HA 0.089 4.748 4.660 -0.000 0.000 0.284 83 W C 0.717 177.407 176.519 0.286 0.000 1.225 83 W CA 0.089 57.577 57.345 0.238 0.000 1.271 83 W CB 0.094 29.627 29.460 0.121 0.000 1.114 83 W HN 0.624 nan 8.180 nan 0.000 0.559 84 D N 0.025 120.651 120.400 0.377 0.000 2.302 84 D HA -0.022 4.617 4.640 -0.001 0.000 0.248 84 D C 0.030 176.251 176.300 -0.133 0.000 1.094 84 D CA 0.061 54.146 54.000 0.142 0.000 0.897 84 D CB 0.365 41.179 40.800 0.024 0.000 1.200 84 D HN -0.075 nan 8.370 nan 0.000 0.429 85 H N 3.951 122.704 119.070 -0.529 0.000 2.928 85 H HA 0.002 4.558 4.556 -0.001 0.000 0.338 85 H C -1.532 173.328 175.328 -0.781 0.000 1.047 85 H CA -1.246 54.117 56.048 -1.142 0.000 1.435 85 H CB 1.293 30.583 29.762 -0.787 0.000 1.428 85 H HN 0.148 nan 8.280 nan 0.000 0.590 86 P HA -0.171 nan 4.420 nan 0.000 0.217 86 P C 0.958 178.056 177.300 -0.336 0.000 1.148 86 P CA 1.532 64.100 63.100 -0.888 0.000 0.828 86 P CB 0.349 31.027 31.700 -1.703 0.000 0.783 87 K N -1.431 118.925 120.400 -0.072 0.000 2.288 87 K HA 0.044 4.364 4.320 -0.001 0.000 0.201 87 K C 2.224 178.786 176.600 -0.064 0.000 1.048 87 K CA 0.811 57.063 56.287 -0.058 0.000 0.956 87 K CB -0.219 32.232 32.500 -0.081 0.000 0.746 87 K HN 0.093 nan 8.250 nan 0.000 0.461 88 M N 0.175 119.735 119.600 -0.067 0.000 2.156 88 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 88 M C 2.036 178.354 176.300 0.029 0.000 1.067 88 M CA 1.599 56.886 55.300 -0.022 0.000 1.131 88 M CB -0.852 31.703 32.600 -0.075 0.000 1.368 88 M HN 0.042 nan 8.290 nan 0.000 0.416 89 T N 0.307 114.834 114.554 -0.046 0.000 2.708 89 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 89 T C 1.715 176.452 174.700 0.062 0.000 1.037 89 T CA 1.756 63.857 62.100 0.001 0.000 1.146 89 T CB -0.243 68.606 68.868 -0.032 0.000 0.865 89 T HN 0.497 nan 8.240 nan 0.000 0.435 90 E N 0.623 120.833 120.200 0.017 0.000 2.110 90 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 90 E C 2.238 178.860 176.600 0.036 0.000 0.988 90 E CA 0.950 57.362 56.400 0.020 0.000 0.804 90 E CB -0.221 29.470 29.700 -0.015 0.000 0.745 90 E HN 0.376 nan 8.360 nan 0.000 0.458 91 L N 0.150 121.407 121.223 0.056 0.000 2.046 91 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 91 L C 2.032 178.915 176.870 0.020 0.000 1.077 91 L CA 1.674 56.533 54.840 0.030 0.000 0.747 91 L CB -0.660 41.425 42.059 0.043 0.000 0.896 91 L HN 0.149 nan 8.230 nan 0.000 0.432 92 Y N 0.197 120.477 120.300 -0.033 0.000 2.242 92 Y HA -0.203 4.347 4.550 -0.001 0.000 0.291 92 Y C 2.759 178.654 175.900 -0.008 0.000 1.137 92 Y CA 1.718 59.809 58.100 -0.016 0.000 1.181 92 Y CB -0.629 37.832 38.460 0.001 0.000 0.989 92 Y HN 0.354 nan 8.280 nan 0.000 0.527 93 Q N -0.570 119.303 119.800 0.121 0.000 2.096 93 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 93 Q C 2.508 178.518 176.000 0.017 0.000 0.982 93 Q CA 2.094 57.935 55.803 0.063 0.000 0.850 93 Q CB -0.366 28.406 28.738 0.056 0.000 0.901 93 Q HN 0.525 nan 8.270 nan 0.000 0.422 94 S N 0.471 116.168 115.700 -0.004 0.000 2.442 94 S HA -0.105 4.364 4.470 -0.001 0.000 0.236 94 S C 1.824 176.391 174.600 -0.056 0.000 1.007 94 S CA 0.724 58.906 58.200 -0.030 0.000 0.965 94 S CB -0.358 62.817 63.200 -0.042 0.000 0.773 94 S HN 0.347 nan 8.310 nan 0.000 0.504 95 L N 0.836 122.004 121.223 -0.092 0.000 2.362 95 L HA 0.072 4.412 4.340 -0.001 0.000 0.219 95 L C 2.966 179.799 176.870 -0.061 0.000 1.134 95 L CA 0.753 55.522 54.840 -0.118 0.000 0.807 95 L CB -0.743 41.187 42.059 -0.215 0.000 0.927 95 L HN 0.489 nan 8.230 nan 0.000 0.447 96 A N 0.803 123.603 122.820 -0.032 0.000 2.121 96 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 96 A C 1.784 179.359 177.584 -0.016 0.000 1.154 96 A CA 1.523 53.551 52.037 -0.013 0.000 0.679 96 A CB -0.442 18.559 19.000 0.001 0.000 0.795 96 A HN 0.584 nan 8.150 nan 0.000 0.458 97 D N -0.381 120.005 120.400 -0.023 0.000 2.363 97 D HA -0.032 4.607 4.640 -0.001 0.000 0.226 97 D C 1.121 177.408 176.300 -0.021 0.000 1.020 97 D CA 0.480 54.468 54.000 -0.020 0.000 0.892 97 D CB -0.410 40.377 40.800 -0.021 0.000 0.900 97 D HN 0.450 nan 8.370 nan 0.000 0.531 98 L N -0.317 120.893 121.223 -0.023 0.000 2.607 98 L HA 0.206 4.546 4.340 -0.001 0.000 0.228 98 L C 1.322 178.189 176.870 -0.004 0.000 1.123 98 L CA -0.178 54.654 54.840 -0.014 0.000 0.890 98 L CB -0.138 41.910 42.059 -0.018 0.000 1.103 98 L HN -0.089 nan 8.230 nan 0.000 0.468 99 N N 0.940 119.635 118.700 -0.008 0.000 2.550 99 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 99 N C 1.513 177.018 175.510 -0.009 0.000 1.110 99 N CA 0.726 53.774 53.050 -0.003 0.000 0.912 99 N CB -0.139 38.347 38.487 -0.001 0.000 0.968 99 N HN 0.572 nan 8.380 nan 0.000 0.448 100 N N 0.425 119.115 118.700 -0.016 0.000 2.354 100 N HA -0.072 4.668 4.740 -0.001 0.000 0.179 100 N C 0.244 175.730 175.510 -0.040 0.000 1.021 100 N CA 0.189 53.222 53.050 -0.029 0.000 0.887 100 N CB -0.256 38.214 38.487 -0.029 0.000 0.974 100 N HN -0.161 nan 8.380 nan 0.000 0.437 101 V N 2.435 122.336 119.914 -0.021 0.000 2.644 101 V HA -0.072 4.047 4.120 -0.001 0.000 0.305 101 V C 1.524 177.590 176.094 -0.046 0.000 1.053 101 V CA 0.225 62.514 62.300 -0.019 0.000 1.186 101 V CB 0.272 32.118 31.823 0.038 0.000 0.895 101 V HN 0.273 nan 8.190 nan 0.000 0.490 102 R N 3.133 123.546 120.500 -0.145 0.000 2.080 102 R HA 0.181 4.520 4.340 -0.001 0.000 0.222 102 R C 0.379 176.564 176.300 -0.192 0.000 1.107 102 R CA 0.702 56.654 56.100 -0.247 0.000 0.980 102 R CB 0.018 30.025 30.300 -0.488 0.000 0.879 102 R HN 0.598 nan 8.270 nan 0.000 0.439 103 F N 1.457 121.427 119.950 0.033 0.000 2.445 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.359 103 F C 1.720 177.614 175.800 0.156 0.000 1.101 103 F CA -0.534 57.528 58.000 0.102 0.000 1.177 103 F CB 1.343 40.439 39.000 0.159 0.000 1.110 103 F HN 0.117 nan 8.300 nan 0.000 0.522 104 S N 2.849 118.723 115.700 0.289 0.000 2.383 104 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 104 S C 2.090 176.852 174.600 0.271 0.000 1.030 104 S CA 1.032 59.332 58.200 0.167 0.000 1.002 104 S CB -0.426 62.763 63.200 -0.017 0.000 0.829 104 S HN 0.718 nan 8.310 nan 0.000 0.467 105 A N 0.326 123.326 122.820 0.300 0.000 1.969 105 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 105 A C 1.968 179.697 177.584 0.242 0.000 1.169 105 A CA 1.209 53.464 52.037 0.363 0.000 0.635 105 A CB -0.954 18.159 19.000 0.187 0.000 0.810 105 A HN 0.641 nan 8.150 nan 0.000 0.445 106 Y N -0.613 119.821 120.300 0.225 0.000 2.286 106 Y HA -0.058 4.491 4.550 -0.000 0.000 0.293 106 Y C 2.523 178.511 175.900 0.146 0.000 1.124 106 Y CA 1.466 59.672 58.100 0.177 0.000 1.178 106 Y CB -0.309 38.262 38.460 0.186 0.000 1.010 106 Y HN 0.291 nan 8.280 nan 0.000 0.536 107 R N -0.039 120.648 120.500 0.311 0.000 2.080 107 R HA -0.166 4.174 4.340 -0.001 0.000 0.236 107 R C 1.947 178.339 176.300 0.152 0.000 1.137 107 R CA 2.240 58.449 56.100 0.182 0.000 0.943 107 R CB -0.523 29.861 30.300 0.141 0.000 0.846 107 R HN 0.218 nan 8.270 nan 0.000 0.431 108 T N 0.623 115.306 114.554 0.215 0.000 2.746 108 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 108 T C 1.835 176.596 174.700 0.102 0.000 1.039 108 T CA 1.358 63.557 62.100 0.166 0.000 1.142 108 T CB -0.355 68.701 68.868 0.314 0.000 0.866 108 T HN 0.483 nan 8.240 nan 0.000 0.444 109 A N 1.362 124.270 122.820 0.146 0.000 1.940 109 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 109 A C 2.335 179.949 177.584 0.049 0.000 1.176 109 A CA 1.568 53.664 52.037 0.100 0.000 0.631 109 A CB -0.690 18.347 19.000 0.061 0.000 0.814 109 A HN 0.471 nan 8.150 nan 0.000 0.446 110 M N -0.963 118.674 119.600 0.062 0.000 2.175 110 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 110 M C 2.122 178.403 176.300 -0.032 0.000 1.063 110 M CA 1.577 56.892 55.300 0.025 0.000 1.119 110 M CB -0.297 32.333 32.600 0.049 0.000 1.377 110 M HN 0.328 nan 8.290 nan 0.000 0.415 111 K N 0.589 120.966 120.400 -0.039 0.000 2.026 111 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 111 K C 1.850 178.358 176.600 -0.153 0.000 1.048 111 K CA 1.180 57.397 56.287 -0.116 0.000 0.929 111 K CB -0.282 32.145 32.500 -0.122 0.000 0.713 111 K HN 0.307 nan 8.250 nan 0.000 0.439 112 L N 0.563 121.716 121.223 -0.118 0.000 2.131 112 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 112 L C 2.559 179.341 176.870 -0.146 0.000 1.092 112 L CA 0.842 55.594 54.840 -0.146 0.000 0.759 112 L CB -0.266 41.749 42.059 -0.072 0.000 0.903 112 L HN 0.130 nan 8.230 nan 0.000 0.435 113 R N 0.720 121.161 120.500 -0.098 0.000 2.092 113 R HA -0.179 4.160 4.340 -0.001 0.000 0.231 113 R C 2.297 178.519 176.300 -0.130 0.000 1.119 113 R CA 1.455 57.492 56.100 -0.105 0.000 0.970 113 R CB -0.315 29.944 30.300 -0.068 0.000 0.864 113 R HN 0.117 nan 8.270 nan 0.000 0.440 114 R N -0.228 120.194 120.500 -0.131 0.000 2.092 114 R HA -0.086 4.254 4.340 -0.001 0.000 0.231 114 R C 2.086 178.280 176.300 -0.177 0.000 1.119 114 R CA 1.530 57.547 56.100 -0.140 0.000 0.970 114 R CB -0.445 29.773 30.300 -0.137 0.000 0.864 114 R HN 0.341 nan 8.270 nan 0.000 0.440 115 L N 0.878 121.962 121.223 -0.230 0.000 2.027 115 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 115 L C 2.374 179.060 176.870 -0.307 0.000 1.074 115 L CA 1.906 56.571 54.840 -0.291 0.000 0.745 115 L CB -0.721 41.104 42.059 -0.390 0.000 0.898 115 L HN 0.316 nan 8.230 nan 0.000 0.433 116 Q N -0.284 119.341 119.800 -0.292 0.000 2.077 116 Q HA -0.294 4.045 4.340 -0.001 0.000 0.206 116 Q C 2.187 178.079 176.000 -0.180 0.000 0.989 116 Q CA 2.352 58.007 55.803 -0.248 0.000 0.853 116 Q CB -0.095 28.526 28.738 -0.196 0.000 0.907 116 Q HN 0.575 nan 8.270 nan 0.000 0.418 117 K N -0.466 119.839 120.400 -0.157 0.000 2.103 117 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 117 K C 2.061 178.587 176.600 -0.123 0.000 1.052 117 K CA 0.885 57.095 56.287 -0.128 0.000 0.945 117 K CB -0.093 32.339 32.500 -0.114 0.000 0.722 117 K HN 0.258 nan 8.250 nan 0.000 0.443 118 A N 0.918 123.655 122.820 -0.138 0.000 1.972 118 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 118 A C 1.764 179.265 177.584 -0.138 0.000 1.169 118 A CA 1.211 53.168 52.037 -0.133 0.000 0.635 118 A CB -0.181 18.738 19.000 -0.135 0.000 0.810 118 A HN 0.096 nan 8.150 nan 0.000 0.446 119 L N -1.674 119.467 121.223 -0.136 0.000 2.591 119 L HA 0.119 4.458 4.340 -0.001 0.000 0.228 119 L C 0.969 177.863 176.870 0.040 0.000 1.133 119 L CA 0.257 55.051 54.840 -0.077 0.000 0.880 119 L CB -0.919 41.084 42.059 -0.092 0.000 1.033 119 L HN 0.567 nan 8.230 nan 0.000 0.450 120 C N -0.924 118.368 119.300 -0.015 0.000 4.358 120 C HA -0.196 4.264 4.460 -0.001 0.000 0.287 120 C C 2.073 177.078 174.990 0.025 0.000 1.414 120 C CA 0.306 59.333 59.018 0.016 0.000 1.949 120 C CB -2.612 25.179 27.740 0.084 0.000 1.274 120 C HN 0.465 nan 8.230 nan 0.000 0.793 121 L N 1.033 122.242 121.223 -0.022 0.000 2.492 121 L HA -0.013 4.326 4.340 -0.001 0.000 0.223 121 L C 2.248 179.055 176.870 -0.105 0.000 1.132 121 L CA 1.576 56.376 54.840 -0.067 0.000 0.850 121 L CB -0.310 41.696 42.059 -0.089 0.000 0.966 121 L HN 0.598 nan 8.230 nan 0.000 0.454 122 D N 0.304 120.632 120.400 -0.120 0.000 2.371 122 D HA -0.143 4.497 4.640 -0.001 0.000 0.221 122 D C 1.721 177.939 176.300 -0.137 0.000 0.986 122 D CA 0.693 54.610 54.000 -0.138 0.000 0.899 122 D CB -0.025 40.689 40.800 -0.143 0.000 0.902 122 D HN 0.367 nan 8.370 nan 0.000 0.530 123 L N -0.450 120.689 121.223 -0.140 0.000 2.592 123 L HA 0.186 4.526 4.340 -0.001 0.000 0.227 123 L C 0.528 177.358 176.870 -0.068 0.000 1.127 123 L CA -0.269 54.478 54.840 -0.154 0.000 0.884 123 L CB 0.113 41.992 42.059 -0.299 0.000 1.065 123 L HN -0.017 nan 8.230 nan 0.000 0.457 124 L N 1.167 122.340 121.223 -0.083 0.000 2.255 124 L HA 0.301 4.641 4.340 -0.001 0.000 0.289 124 L C 0.648 177.469 176.870 -0.082 0.000 1.046 124 L CA -0.301 54.492 54.840 -0.079 0.000 0.816 124 L CB 0.981 42.970 42.059 -0.117 0.000 1.197 124 L HN 0.061 nan 8.230 nan 0.000 0.427 125 S N 3.765 119.428 115.700 -0.062 0.000 2.614 125 S HA 0.159 4.628 4.470 -0.001 0.000 0.265 125 S C 1.073 175.623 174.600 -0.084 0.000 1.303 125 S CA -0.535 57.625 58.200 -0.067 0.000 1.000 125 S CB 0.884 64.059 63.200 -0.042 0.000 0.935 125 S HN 0.705 nan 8.310 nan 0.000 0.551 126 L N 1.781 122.951 121.223 -0.088 0.000 2.083 126 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 126 L C 2.644 179.446 176.870 -0.114 0.000 1.083 126 L CA 2.267 57.030 54.840 -0.129 0.000 0.752 126 L CB -1.300 40.697 42.059 -0.105 0.000 0.899 126 L HN 0.960 nan 8.230 nan 0.000 0.433 127 S N -0.780 114.885 115.700 -0.059 0.000 2.353 127 S HA -0.209 4.261 4.470 -0.001 0.000 0.222 127 S C 2.151 176.731 174.600 -0.033 0.000 1.035 127 S CA 1.425 59.606 58.200 -0.033 0.000 1.025 127 S CB -0.499 62.695 63.200 -0.010 0.000 0.902 127 S HN 0.663 nan 8.310 nan 0.000 0.440 128 A N 1.287 124.086 122.820 -0.036 0.000 1.898 128 A HA 0.237 4.557 4.320 -0.001 0.000 0.216 128 A C 2.469 180.029 177.584 -0.040 0.000 1.181 128 A CA 1.832 53.852 52.037 -0.027 0.000 0.620 128 A CB -1.383 17.603 19.000 -0.024 0.000 0.819 128 A HN 0.768 nan 8.150 nan 0.000 0.442 129 A N -0.865 121.908 122.820 -0.078 0.000 1.908 129 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 129 A C 2.305 179.853 177.584 -0.060 0.000 1.181 129 A CA 1.777 53.758 52.037 -0.094 0.000 0.627 129 A CB -1.341 17.564 19.000 -0.158 0.000 0.818 129 A HN 0.600 nan 8.150 nan 0.000 0.445 130 C N -0.392 118.857 119.300 -0.085 0.000 2.425 130 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 130 C C 2.364 177.376 174.990 0.036 0.000 1.280 130 C CA 0.991 59.995 59.018 -0.024 0.000 1.744 130 C CB -1.188 26.535 27.740 -0.028 0.000 1.989 130 C HN 0.604 nan 8.230 nan 0.000 0.491 131 D N 1.091 121.505 120.400 0.024 0.000 2.097 131 D HA -0.100 4.540 4.640 -0.001 0.000 0.195 131 D C 2.313 178.658 176.300 0.075 0.000 0.989 131 D CA 1.788 55.813 54.000 0.042 0.000 0.827 131 D CB -0.579 40.239 40.800 0.029 0.000 0.966 131 D HN 0.505 nan 8.370 nan 0.000 0.456 132 A N 0.689 123.561 122.820 0.087 0.000 1.902 132 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 132 A C 2.435 180.157 177.584 0.230 0.000 1.181 132 A CA 0.927 53.065 52.037 0.168 0.000 0.623 132 A CB -0.791 18.279 19.000 0.116 0.000 0.818 132 A HN 0.192 nan 8.150 nan 0.000 0.443 133 L N -0.635 120.693 121.223 0.176 0.000 2.046 133 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 133 L C 2.329 179.301 176.870 0.170 0.000 1.077 133 L CA 1.621 56.583 54.840 0.203 0.000 0.747 133 L CB -0.650 41.526 42.059 0.195 0.000 0.896 133 L HN 0.404 nan 8.230 nan 0.000 0.432 134 D N -0.446 120.029 120.400 0.126 0.000 2.092 134 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 134 D C 2.225 178.559 176.300 0.057 0.000 0.994 134 D CA 1.248 55.300 54.000 0.087 0.000 0.828 134 D CB 0.056 40.895 40.800 0.064 0.000 0.963 134 D HN 0.256 nan 8.370 nan 0.000 0.450 135 Q N 0.073 119.902 119.800 0.048 0.000 2.226 135 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 135 Q C 1.273 177.159 176.000 -0.191 0.000 0.975 135 Q CA 1.198 56.969 55.803 -0.053 0.000 0.866 135 Q CB -0.489 28.227 28.738 -0.038 0.000 0.915 135 Q HN 0.526 nan 8.270 nan 0.000 0.440 136 H N 0.072 119.157 119.070 0.025 0.000 2.517 136 H HA 0.163 4.719 4.556 -0.001 0.000 0.282 136 H C -0.207 175.123 175.328 0.004 0.000 1.023 136 H CA -0.136 55.917 56.048 0.009 0.000 1.169 136 H CB 0.185 29.948 29.762 0.001 0.000 1.454 136 H HN 0.153 nan 8.280 nan 0.000 0.556 137 N N 0.731 119.470 118.700 0.064 0.000 2.727 137 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 137 N C -0.953 174.593 175.510 0.060 0.000 1.048 137 N CA 0.495 53.574 53.050 0.047 0.000 0.714 137 N CB -1.445 37.052 38.487 0.017 0.000 0.959 137 N HN 0.448 nan 8.380 nan 0.000 0.544 138 L N 0.640 121.918 121.223 0.090 0.000 2.397 138 L HA 0.174 4.514 4.340 -0.001 0.000 0.263 138 L C 1.548 178.468 176.870 0.084 0.000 1.136 138 L CA -0.101 54.787 54.840 0.080 0.000 1.019 138 L CB 0.230 42.351 42.059 0.105 0.000 1.352 138 L HN 0.225 nan 8.230 nan 0.000 0.420 139 K N -0.317 120.114 120.400 0.052 0.000 2.521 139 K HA 0.203 4.522 4.320 -0.001 0.000 0.213 139 K C 0.019 176.630 176.600 0.019 0.000 1.223 139 K CA -0.463 55.850 56.287 0.043 0.000 1.013 139 K CB 0.755 33.280 32.500 0.041 0.000 1.017 139 K HN 0.258 nan 8.250 nan 0.000 0.591 140 Q N 1.906 121.713 119.800 0.012 0.000 2.421 140 Q HA 0.223 4.563 4.340 -0.001 0.000 0.242 140 Q C -0.342 175.655 176.000 -0.005 0.000 1.024 140 Q CA -0.175 55.627 55.803 -0.002 0.000 0.891 140 Q CB 1.306 30.040 28.738 -0.006 0.000 1.222 140 Q HN 0.193 nan 8.270 nan 0.000 0.483 141 N N 1.781 120.474 118.700 -0.012 0.000 2.381 141 N HA -0.132 4.608 4.740 -0.001 0.000 0.182 141 N C 0.896 176.392 175.510 -0.022 0.000 1.025 141 N CA 0.883 53.925 53.050 -0.014 0.000 0.888 141 N CB 0.283 38.753 38.487 -0.028 0.000 0.965 141 N HN 0.593 nan 8.380 nan 0.000 0.438 142 D N -0.253 120.132 120.400 -0.026 0.000 2.355 142 D HA -0.064 4.576 4.640 -0.001 0.000 0.218 142 D C 0.261 176.546 176.300 -0.025 0.000 1.004 142 D CA 0.241 54.224 54.000 -0.028 0.000 0.880 142 D CB -0.125 40.658 40.800 -0.029 0.000 0.911 142 D HN 0.202 nan 8.370 nan 0.000 0.528 143 Q N 1.035 120.821 119.800 -0.023 0.000 2.227 143 Q HA 0.390 4.729 4.340 -0.001 0.000 0.245 143 Q C -2.374 173.607 176.000 -0.031 0.000 0.926 143 Q CA -1.972 53.816 55.803 -0.024 0.000 0.895 143 Q CB 1.601 30.327 28.738 -0.020 0.000 1.230 143 Q HN 0.102 nan 8.270 nan 0.000 0.450 144 P HA 0.115 nan 4.420 nan 0.000 0.278 144 P C -1.129 176.138 177.300 -0.054 0.000 1.238 144 P CA -0.158 62.917 63.100 -0.042 0.000 0.794 144 P CB 0.633 32.313 31.700 -0.034 0.000 0.955 145 M N 0.399 119.953 119.600 -0.076 0.000 2.395 145 M HA 0.539 5.018 4.480 -0.001 0.000 0.307 145 M C -0.679 175.566 176.300 -0.092 0.000 1.091 145 M CA -0.887 54.350 55.300 -0.105 0.000 0.919 145 M CB 2.160 34.646 32.600 -0.190 0.000 1.662 145 M HN 0.117 nan 8.290 nan 0.000 0.440 146 D N 2.796 123.151 120.400 -0.076 0.000 2.511 146 D HA 0.383 5.022 4.640 -0.001 0.000 0.276 146 D C 0.871 177.136 176.300 -0.059 0.000 1.220 146 D CA -0.594 53.374 54.000 -0.054 0.000 1.077 146 D CB 0.910 41.689 40.800 -0.035 0.000 1.126 146 D HN 0.748 nan 8.370 nan 0.000 0.583 147 I N -0.903 119.646 120.570 -0.034 0.000 2.226 147 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 147 I C 2.170 178.279 176.117 -0.012 0.000 1.100 147 I CA 0.740 62.030 61.300 -0.018 0.000 1.374 147 I CB -0.239 37.761 38.000 0.002 0.000 1.057 147 I HN 0.257 nan 8.210 nan 0.000 0.413 148 L N 0.675 121.893 121.223 -0.009 0.000 2.056 148 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 148 L C 2.444 179.299 176.870 -0.024 0.000 1.078 148 L CA 1.857 56.699 54.840 0.003 0.000 0.749 148 L CB -0.776 41.291 42.059 0.012 0.000 0.901 148 L HN 0.240 nan 8.230 nan 0.000 0.433 149 Q N -0.748 119.016 119.800 -0.061 0.000 2.124 149 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 149 Q C 2.249 178.108 176.000 -0.236 0.000 0.977 149 Q CA 1.884 57.618 55.803 -0.114 0.000 0.850 149 Q CB -0.155 28.506 28.738 -0.129 0.000 0.901 149 Q HN 0.561 nan 8.270 nan 0.000 0.429 150 I N 0.509 120.938 120.570 -0.235 0.000 2.113 150 I HA -0.316 3.853 4.170 -0.001 0.000 0.238 150 I C 2.212 178.281 176.117 -0.079 0.000 1.070 150 I CA 1.261 62.402 61.300 -0.265 0.000 1.332 150 I CB -0.353 37.584 38.000 -0.107 0.000 1.044 150 I HN 0.193 nan 8.210 nan 0.000 0.402 151 I N 0.920 121.492 120.570 0.004 0.000 2.151 151 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 151 I C 2.277 178.435 176.117 0.068 0.000 1.080 151 I CA 1.477 62.826 61.300 0.082 0.000 1.339 151 I CB -0.580 37.485 38.000 0.107 0.000 1.039 151 I HN 0.332 nan 8.210 nan 0.000 0.409 152 N N 0.091 118.787 118.700 -0.007 0.000 2.120 152 N HA -0.194 4.546 4.740 -0.001 0.000 0.188 152 N C 1.921 177.293 175.510 -0.229 0.000 1.024 152 N CA 1.457 54.502 53.050 -0.008 0.000 0.852 152 N CB -0.778 37.743 38.487 0.057 0.000 1.003 152 N HN 0.421 nan 8.380 nan 0.000 0.424 153 C N 0.868 119.851 119.300 -0.528 0.000 2.446 153 C HA 0.075 4.535 4.460 -0.001 0.000 0.277 153 C C 2.645 177.577 174.990 -0.097 0.000 1.275 153 C CA 0.256 58.879 59.018 -0.659 0.000 1.727 153 C CB -1.184 26.268 27.740 -0.480 0.000 2.010 153 C HN 0.382 nan 8.230 nan 0.000 0.486 154 L N 0.164 121.432 121.223 0.075 0.000 2.083 154 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 154 L C 2.706 179.728 176.870 0.253 0.000 1.083 154 L CA 1.953 56.914 54.840 0.202 0.000 0.752 154 L CB -1.167 41.100 42.059 0.347 0.000 0.899 154 L HN 0.347 nan 8.230 nan 0.000 0.433 155 T N -1.266 113.428 114.554 0.233 0.000 2.788 155 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 155 T C 1.942 176.758 174.700 0.194 0.000 1.044 155 T CA 1.796 64.062 62.100 0.277 0.000 1.139 155 T CB -0.182 68.836 68.868 0.251 0.000 0.867 155 T HN 0.316 nan 8.240 nan 0.000 0.454 156 T N 1.943 116.583 114.554 0.144 0.000 2.737 156 T HA 0.049 4.399 4.350 -0.001 0.000 0.265 156 T C 1.962 176.712 174.700 0.084 0.000 1.038 156 T CA 0.830 63.015 62.100 0.143 0.000 1.144 156 T CB -0.364 68.648 68.868 0.240 0.000 0.866 156 T HN 0.301 nan 8.240 nan 0.000 0.434 157 I N -0.301 120.280 120.570 0.017 0.000 2.127 157 I HA -0.205 3.964 4.170 -0.001 0.000 0.241 157 I C 2.034 178.084 176.117 -0.113 0.000 1.075 157 I CA 1.687 62.915 61.300 -0.120 0.000 1.334 157 I CB -0.324 37.489 38.000 -0.311 0.000 1.040 157 I HN 0.317 nan 8.210 nan 0.000 0.405 158 Y N 0.216 120.572 120.300 0.094 0.000 2.337 158 Y HA -0.198 4.352 4.550 -0.000 0.000 0.293 158 Y C 2.342 178.301 175.900 0.098 0.000 1.123 158 Y CA 0.608 58.763 58.100 0.091 0.000 1.201 158 Y CB -0.228 38.288 38.460 0.095 0.000 1.011 158 Y HN 0.158 nan 8.280 nan 0.000 0.545 159 D N 0.136 120.675 120.400 0.232 0.000 2.092 159 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 159 D C 2.192 178.563 176.300 0.119 0.000 0.994 159 D CA 1.096 55.192 54.000 0.159 0.000 0.828 159 D CB -0.271 40.598 40.800 0.115 0.000 0.963 159 D HN 0.158 nan 8.370 nan 0.000 0.450 160 R N 0.387 120.943 120.500 0.094 0.000 2.083 160 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 160 R C 2.543 178.894 176.300 0.086 0.000 1.137 160 R CA 0.780 56.919 56.100 0.066 0.000 0.951 160 R CB -0.473 29.853 30.300 0.043 0.000 0.851 160 R HN 0.224 nan 8.270 nan 0.000 0.434 161 L N 0.500 121.798 121.223 0.125 0.000 2.012 161 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 161 L C 2.717 179.734 176.870 0.246 0.000 1.073 161 L CA 1.523 56.495 54.840 0.220 0.000 0.748 161 L CB -0.613 41.575 42.059 0.214 0.000 0.891 161 L HN 0.330 nan 8.230 nan 0.000 0.431 162 E N 0.549 120.863 120.200 0.191 0.000 2.118 162 E HA -0.280 4.070 4.350 -0.001 0.000 0.195 162 E C 2.093 178.750 176.600 0.094 0.000 0.992 162 E CA 1.687 58.177 56.400 0.150 0.000 0.804 162 E CB 0.036 29.817 29.700 0.135 0.000 0.741 162 E HN 0.687 nan 8.360 nan 0.000 0.458 163 Q N -0.561 119.279 119.800 0.066 0.000 2.435 163 Q HA -0.056 4.283 4.340 -0.001 0.000 0.207 163 Q C 1.172 177.152 176.000 -0.033 0.000 0.956 163 Q CA 0.854 56.670 55.803 0.021 0.000 0.917 163 Q CB 0.047 28.797 28.738 0.019 0.000 0.997 163 Q HN 0.250 nan 8.270 nan 0.000 0.497 164 E N 0.066 120.219 120.200 -0.078 0.000 2.447 164 E HA 0.078 4.428 4.350 -0.001 0.000 0.195 164 E C -0.282 175.978 176.600 -0.566 0.000 1.028 164 E CA 0.149 56.373 56.400 -0.293 0.000 0.876 164 E CB 0.439 29.939 29.700 -0.333 0.000 0.885 164 E HN 0.391 nan 8.360 nan 0.000 0.500 165 H N 0.153 119.235 119.070 0.019 0.000 2.771 165 H HA 0.254 4.809 4.556 -0.001 0.000 0.361 165 H C -0.788 174.549 175.328 0.016 0.000 1.108 165 H CA -0.876 55.181 56.048 0.015 0.000 1.201 165 H CB 1.282 31.053 29.762 0.016 0.000 1.681 165 H HN -0.083 nan 8.280 nan 0.000 0.534 166 N N 3.160 121.927 118.700 0.113 0.000 2.549 166 N HA -0.002 4.738 4.740 -0.001 0.000 0.267 166 N C 0.685 176.229 175.510 0.058 0.000 1.182 166 N CA 0.184 53.274 53.050 0.066 0.000 1.019 166 N CB -0.192 38.320 38.487 0.042 0.000 1.380 166 N HN 0.612 nan 8.380 nan 0.000 0.505 167 N N 0.162 118.896 118.700 0.056 0.000 2.948 167 N HA -0.196 4.543 4.740 -0.001 0.000 0.239 167 N C 0.497 176.024 175.510 0.029 0.000 0.954 167 N CA 0.436 53.509 53.050 0.038 0.000 0.941 167 N CB -0.879 37.623 38.487 0.025 0.000 1.101 167 N HN 0.404 nan 8.380 nan 0.000 0.579 168 L N 0.151 121.400 121.223 0.043 0.000 2.156 168 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 168 L C 0.702 177.575 176.870 0.004 0.000 1.095 168 L CA 1.084 55.931 54.840 0.012 0.000 0.770 168 L CB 0.100 42.157 42.059 -0.002 0.000 0.914 168 L HN -0.062 nan 8.230 nan 0.000 0.439 169 V N 0.915 120.852 119.914 0.039 0.000 2.334 169 V HA 0.193 4.313 4.120 -0.001 0.000 0.281 169 V C -0.187 175.916 176.094 0.015 0.000 1.016 169 V CA -0.731 61.588 62.300 0.031 0.000 0.832 169 V CB 1.193 33.083 31.823 0.113 0.000 0.999 169 V HN 0.178 nan 8.190 nan 0.000 0.439 170 N N 4.886 123.561 118.700 -0.041 0.000 2.469 170 N HA 0.161 4.900 4.740 -0.001 0.000 0.239 170 N C 0.840 176.305 175.510 -0.076 0.000 1.053 170 N CA -0.016 53.009 53.050 -0.041 0.000 0.937 170 N CB 1.687 40.134 38.487 -0.067 0.000 1.163 170 N HN 0.334 nan 8.380 nan 0.000 0.509 171 V N 6.061 125.981 119.914 0.010 0.000 2.233 171 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 171 V C -0.663 175.388 176.094 -0.073 0.000 1.050 171 V CA 1.687 64.013 62.300 0.043 0.000 1.010 171 V CB -1.447 30.517 31.823 0.236 0.000 0.637 171 V HN 0.553 nan 8.190 nan 0.000 0.444 172 P HA -0.183 nan 4.420 nan 0.000 0.215 172 P C 1.965 179.092 177.300 -0.288 0.000 1.157 172 P CA 1.413 64.251 63.100 -0.438 0.000 0.874 172 P CB -0.164 31.277 31.700 -0.431 0.000 0.790 173 L N -0.586 120.504 121.223 -0.221 0.000 2.046 173 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 173 L C 2.323 178.987 176.870 -0.343 0.000 1.077 173 L CA 1.883 56.573 54.840 -0.249 0.000 0.747 173 L CB -1.388 40.552 42.059 -0.199 0.000 0.896 173 L HN -0.003 nan 8.230 nan 0.000 0.432 174 C N -1.870 117.178 119.300 -0.420 0.000 2.432 174 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 174 C C 2.725 177.371 174.990 -0.574 0.000 1.249 174 C CA 0.913 59.519 59.018 -0.687 0.000 1.725 174 C CB -0.803 26.116 27.740 -1.368 0.000 2.028 174 C HN 0.484 nan 8.230 nan 0.000 0.477 175 V N 0.978 120.660 119.914 -0.385 0.000 2.252 175 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 175 V C 2.223 178.316 176.094 -0.000 0.000 1.056 175 V CA 2.564 64.855 62.300 -0.015 0.000 1.022 175 V CB -0.734 31.142 31.823 0.088 0.000 0.641 175 V HN 0.473 nan 8.190 nan 0.000 0.445 176 D N -0.742 119.610 120.400 -0.080 0.000 2.117 176 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 176 D C 2.228 178.510 176.300 -0.029 0.000 0.987 176 D CA 1.264 55.265 54.000 0.001 0.000 0.829 176 D CB -0.143 40.684 40.800 0.045 0.000 0.961 176 D HN 0.256 nan 8.370 nan 0.000 0.460 177 M N -0.332 119.148 119.600 -0.200 0.000 2.099 177 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 177 M C 2.665 178.980 176.300 0.026 0.000 1.067 177 M CA 0.655 55.842 55.300 -0.189 0.000 1.124 177 M CB -1.265 31.172 32.600 -0.272 0.000 1.353 177 M HN 0.209 nan 8.290 nan 0.000 0.410 178 C N 1.095 120.447 119.300 0.086 0.000 2.425 178 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 178 C C 2.851 178.030 174.990 0.314 0.000 1.280 178 C CA 0.677 59.866 59.018 0.286 0.000 1.744 178 C CB -1.258 26.714 27.740 0.386 0.000 1.989 178 C HN 0.546 nan 8.230 nan 0.000 0.491 179 L N 2.153 123.509 121.223 0.222 0.000 2.042 179 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 179 L C 2.235 179.197 176.870 0.153 0.000 1.076 179 L CA 2.533 57.486 54.840 0.189 0.000 0.749 179 L CB -1.253 40.896 42.059 0.151 0.000 0.893 179 L HN 0.425 nan 8.230 nan 0.000 0.432 180 N N -0.869 117.922 118.700 0.153 0.000 2.084 180 N HA -0.298 4.442 4.740 -0.001 0.000 0.190 180 N C 1.751 177.332 175.510 0.119 0.000 1.030 180 N CA 1.913 55.041 53.050 0.130 0.000 0.849 180 N CB -0.709 37.848 38.487 0.116 0.000 1.012 180 N HN 0.630 nan 8.380 nan 0.000 0.423 181 W N 1.441 122.740 121.300 -0.002 0.000 2.335 181 W HA -0.041 4.619 4.660 -0.001 0.000 0.311 181 W C 2.055 178.579 176.519 0.009 0.000 1.213 181 W CA 1.268 58.608 57.345 -0.010 0.000 1.274 181 W CB -0.761 28.715 29.460 0.027 0.000 1.148 181 W HN 0.110 nan 8.180 nan 0.000 0.498 182 L N 0.143 121.256 121.223 -0.183 0.000 2.083 182 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 182 L C 2.518 179.296 176.870 -0.153 0.000 1.083 182 L CA 1.263 55.925 54.840 -0.297 0.000 0.752 182 L CB -0.850 41.240 42.059 0.053 0.000 0.899 182 L HN 0.060 nan 8.230 nan 0.000 0.433 183 L N -0.806 120.369 121.223 -0.081 0.000 2.179 183 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 183 L C 2.146 178.920 176.870 -0.160 0.000 1.096 183 L CA 0.527 55.313 54.840 -0.090 0.000 0.779 183 L CB -0.521 41.490 42.059 -0.080 0.000 0.922 183 L HN 0.300 nan 8.230 nan 0.000 0.443 184 N N -0.204 118.386 118.700 -0.183 0.000 2.244 184 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 184 N C 1.847 177.184 175.510 -0.288 0.000 1.016 184 N CA 0.976 53.909 53.050 -0.195 0.000 0.866 184 N CB -0.214 38.181 38.487 -0.154 0.000 0.980 184 N HN 0.088 nan 8.380 nan 0.000 0.430 185 V N -0.622 118.999 119.914 -0.488 0.000 2.407 185 V HA -0.117 4.003 4.120 -0.001 0.000 0.245 185 V C 1.090 176.765 176.094 -0.697 0.000 1.041 185 V CA 1.394 63.255 62.300 -0.731 0.000 1.040 185 V CB -0.369 30.690 31.823 -1.274 0.000 0.671 185 V HN 0.297 nan 8.190 nan 0.000 0.455 186 Y N -1.755 118.411 120.300 -0.223 0.000 2.453 186 Y HA 0.321 4.871 4.550 -0.001 0.000 0.247 186 Y C 0.801 176.634 175.900 -0.111 0.000 1.124 186 Y CA -0.044 57.969 58.100 -0.144 0.000 1.243 186 Y CB 0.889 39.270 38.460 -0.132 0.000 1.213 186 Y HN 0.212 nan 8.280 nan 0.000 0.523 187 D N -0.160 120.225 120.400 -0.024 0.000 2.879 187 D HA 0.060 4.700 4.640 -0.001 0.000 0.351 187 D C 1.141 177.360 176.300 -0.135 0.000 1.239 187 D CA 0.305 54.266 54.000 -0.065 0.000 0.771 187 D CB 0.174 40.929 40.800 -0.076 0.000 1.176 187 D HN 0.206 nan 8.370 nan 0.000 0.496 188 T N -2.754 111.731 114.554 -0.115 0.000 2.699 188 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 188 T C 1.886 176.493 174.700 -0.155 0.000 1.036 188 T CA 1.269 63.292 62.100 -0.129 0.000 1.147 188 T CB -0.370 68.450 68.868 -0.081 0.000 0.862 188 T HN 0.211 nan 8.240 nan 0.000 0.446 189 G N 0.770 109.498 108.800 -0.121 0.000 3.124 189 G HA2 0.135 4.095 3.960 -0.001 0.000 0.212 189 G HA3 0.135 4.095 3.960 -0.001 0.000 0.212 189 G C 0.206 174.986 174.900 -0.200 0.000 1.181 189 G CA -0.658 44.374 45.100 -0.114 0.000 0.803 189 G HN 0.392 nan 8.290 nan 0.000 0.529 190 R N 0.280 120.588 120.500 -0.319 0.000 3.092 190 R HA -0.172 4.167 4.340 -0.001 0.000 0.245 190 R C 1.624 177.785 176.300 -0.231 0.000 0.881 190 R CA 1.048 56.897 56.100 -0.417 0.000 0.614 190 R CB -2.819 26.911 30.300 -0.950 0.000 1.128 190 R HN 0.648 nan 8.270 nan 0.000 0.483 191 T N -3.634 110.836 114.554 -0.141 0.000 3.055 191 T HA 0.124 4.474 4.350 -0.001 0.000 0.265 191 T C 1.478 176.133 174.700 -0.073 0.000 1.111 191 T CA 1.168 63.219 62.100 -0.081 0.000 1.118 191 T CB 0.361 69.197 68.868 -0.052 0.000 0.909 191 T HN 0.923 nan 8.240 nan 0.000 0.501 192 G N 1.121 109.864 108.800 -0.095 0.000 2.157 192 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.248 192 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.248 192 G C 0.062 174.932 174.900 -0.050 0.000 0.979 192 G CA -0.008 45.051 45.100 -0.068 0.000 0.650 192 G HN 0.780 nan 8.290 nan 0.000 0.529 193 R N -0.548 119.923 120.500 -0.049 0.000 2.774 193 R HA 0.801 5.141 4.340 -0.001 0.000 0.272 193 R C -0.166 176.114 176.300 -0.033 0.000 1.000 193 R CA -0.537 55.538 56.100 -0.042 0.000 0.906 193 R CB 1.926 32.204 30.300 -0.037 0.000 1.227 193 R HN 0.615 nan 8.270 nan 0.000 0.468 194 I N -2.523 118.024 120.570 -0.037 0.000 2.994 194 I HA 0.578 4.748 4.170 -0.001 0.000 0.306 194 I C -0.722 175.359 176.117 -0.060 0.000 1.195 194 I CA -1.357 59.922 61.300 -0.034 0.000 1.001 194 I CB 2.426 40.416 38.000 -0.017 0.000 1.244 194 I HN 0.365 nan 8.210 nan 0.000 0.437 195 R N 2.193 122.648 120.500 -0.074 0.000 2.641 195 R HA 0.278 4.618 4.340 -0.001 0.000 0.269 195 R C 0.906 177.166 176.300 -0.065 0.000 1.074 195 R CA -0.426 55.633 56.100 -0.068 0.000 1.133 195 R CB 1.438 31.701 30.300 -0.062 0.000 1.029 195 R HN 0.604 nan 8.270 nan 0.000 0.488 196 V N 2.998 122.893 119.914 -0.032 0.000 2.392 196 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 196 V C 2.075 178.198 176.094 0.049 0.000 1.059 196 V CA 1.755 64.068 62.300 0.021 0.000 1.051 196 V CB -0.510 31.325 31.823 0.019 0.000 0.658 196 V HN 0.629 nan 8.190 nan 0.000 0.455 197 L N 0.068 121.285 121.223 -0.009 0.000 2.083 197 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 197 L C 2.475 179.294 176.870 -0.086 0.000 1.083 197 L CA 2.199 57.028 54.840 -0.020 0.000 0.752 197 L CB -0.625 41.415 42.059 -0.031 0.000 0.899 197 L HN 0.292 nan 8.230 nan 0.000 0.433 198 S N -0.639 114.919 115.700 -0.237 0.000 2.356 198 S HA -0.196 4.274 4.470 -0.001 0.000 0.223 198 S C 1.790 176.078 174.600 -0.520 0.000 1.032 198 S CA 1.560 59.343 58.200 -0.695 0.000 1.005 198 S CB -0.736 61.768 63.200 -1.159 0.000 0.867 198 S HN 0.565 nan 8.310 nan 0.000 0.449 199 F N 2.539 122.279 119.950 -0.349 0.000 2.126 199 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 199 F C 2.016 177.800 175.800 -0.026 0.000 1.096 199 F CA 1.418 59.328 58.000 -0.151 0.000 1.255 199 F CB -0.269 38.681 39.000 -0.084 0.000 0.997 199 F HN 0.033 nan 8.300 nan 0.000 0.479 200 K N -0.660 119.759 120.400 0.032 0.000 2.097 200 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 200 K C 1.980 178.617 176.600 0.063 0.000 1.049 200 K CA 1.820 58.135 56.287 0.046 0.000 0.933 200 K CB -0.468 32.164 32.500 0.220 0.000 0.717 200 K HN 0.246 nan 8.250 nan 0.000 0.442 201 T N 0.166 114.757 114.554 0.061 0.000 2.777 201 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 201 T C 1.913 176.741 174.700 0.213 0.000 1.040 201 T CA 1.482 63.676 62.100 0.157 0.000 1.141 201 T CB -0.453 68.514 68.868 0.164 0.000 0.868 201 T HN 0.471 nan 8.240 nan 0.000 0.444 202 G N 1.662 110.563 108.800 0.169 0.000 2.421 202 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 202 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.216 202 G C 1.442 176.540 174.900 0.330 0.000 1.171 202 G CA 0.387 45.670 45.100 0.305 0.000 0.775 202 G HN 0.351 nan 8.290 nan 0.000 0.543 203 I N 0.612 121.205 120.570 0.038 0.000 2.286 203 I HA -0.009 4.161 4.170 -0.001 0.000 0.245 203 I C 2.719 178.829 176.117 -0.012 0.000 1.104 203 I CA 0.766 62.037 61.300 -0.049 0.000 1.397 203 I CB -0.830 36.957 38.000 -0.356 0.000 1.072 203 I HN 0.091 nan 8.210 nan 0.000 0.417 204 I N 0.353 120.924 120.570 0.002 0.000 2.353 204 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 204 I C 2.574 178.746 176.117 0.092 0.000 1.119 204 I CA 0.986 62.291 61.300 0.008 0.000 1.417 204 I CB -0.331 37.678 38.000 0.015 0.000 1.078 204 I HN 0.025 nan 8.210 nan 0.000 0.421 205 S N 0.225 116.037 115.700 0.186 0.000 2.382 205 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 205 S C 1.667 176.390 174.600 0.205 0.000 1.027 205 S CA 1.047 59.397 58.200 0.249 0.000 0.991 205 S CB -0.198 63.253 63.200 0.418 0.000 0.823 205 S HN 0.344 nan 8.310 nan 0.000 0.469 206 L N 1.526 122.837 121.223 0.146 0.000 2.653 206 L HA 0.220 4.560 4.340 -0.001 0.000 0.231 206 L C 1.127 177.973 176.870 -0.040 0.000 1.153 206 L CA -0.437 54.421 54.840 0.030 0.000 0.933 206 L CB -0.586 41.419 42.059 -0.090 0.000 1.175 206 L HN 0.474 nan 8.230 nan 0.000 0.473 207 C N -0.605 118.677 119.300 -0.030 0.000 2.517 207 C HA 0.234 4.693 4.460 -0.001 0.000 0.357 207 C C 1.827 176.757 174.990 -0.100 0.000 1.485 207 C CA -0.610 58.362 59.018 -0.076 0.000 2.148 207 C CB 0.880 28.569 27.740 -0.084 0.000 2.019 207 C HN 0.607 nan 8.230 nan 0.000 0.576 208 K N 0.667 120.995 120.400 -0.119 0.000 2.417 208 K HA 0.456 4.776 4.320 -0.001 0.000 0.196 208 K C 0.555 177.057 176.600 -0.164 0.000 1.023 208 K CA 0.422 56.612 56.287 -0.161 0.000 1.122 208 K CB -0.165 32.244 32.500 -0.152 0.000 0.850 208 K HN 0.808 nan 8.250 nan 0.000 0.521 209 A N 1.664 124.420 122.820 -0.106 0.000 2.492 209 A HA 0.070 4.390 4.320 -0.001 0.000 0.236 209 A C -0.739 176.813 177.584 -0.053 0.000 1.078 209 A CA -0.186 51.792 52.037 -0.099 0.000 0.773 209 A CB -0.241 18.736 19.000 -0.037 0.000 1.023 209 A HN 0.530 nan 8.150 nan 0.000 0.504 210 H N -0.129 118.960 119.070 0.032 0.000 2.948 210 H HA 0.076 4.632 4.556 -0.000 0.000 0.351 210 H C 1.223 176.504 175.328 -0.078 0.000 1.079 210 H CA 0.483 56.548 56.048 0.028 0.000 1.407 210 H CB 0.329 30.078 29.762 -0.021 0.000 1.373 210 H HN 0.605 nan 8.280 nan 0.000 0.605 211 L N 1.880 123.009 121.223 -0.157 0.000 2.013 211 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 211 L C 2.228 178.737 176.870 -0.602 0.000 1.073 211 L CA 2.062 56.485 54.840 -0.695 0.000 0.753 211 L CB -0.538 40.961 42.059 -0.933 0.000 0.890 211 L HN 0.825 nan 8.230 nan 0.000 0.432 212 E N -1.211 118.833 120.200 -0.259 0.000 2.150 212 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 212 E C 1.545 178.162 176.600 0.028 0.000 0.985 212 E CA 1.289 57.649 56.400 -0.067 0.000 0.814 212 E CB -0.083 29.612 29.700 -0.009 0.000 0.752 212 E HN 0.551 nan 8.360 nan 0.000 0.466 213 D N 0.829 121.249 120.400 0.033 0.000 2.117 213 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 213 D C 1.775 178.149 176.300 0.124 0.000 0.982 213 D CA 1.061 55.118 54.000 0.095 0.000 0.828 213 D CB -0.049 40.814 40.800 0.106 0.000 0.967 213 D HN 0.176 nan 8.370 nan 0.000 0.464 214 K N -0.298 120.123 120.400 0.034 0.000 2.026 214 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 214 K C 2.322 179.065 176.600 0.239 0.000 1.048 214 K CA 0.994 57.331 56.287 0.083 0.000 0.929 214 K CB -0.287 32.174 32.500 -0.064 0.000 0.713 214 K HN 0.317 nan 8.250 nan 0.000 0.439 215 Y N 0.562 120.949 120.300 0.146 0.000 2.128 215 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 215 Y C 2.577 178.664 175.900 0.312 0.000 1.154 215 Y CA 0.760 59.010 58.100 0.250 0.000 1.149 215 Y CB -0.045 38.487 38.460 0.119 0.000 0.976 215 Y HN 0.045 nan 8.280 nan 0.000 0.505 216 R N -0.828 119.894 120.500 0.371 0.000 2.073 216 R HA -0.224 4.115 4.340 -0.001 0.000 0.234 216 R C 2.153 178.617 176.300 0.272 0.000 1.134 216 R CA 1.871 58.139 56.100 0.280 0.000 0.952 216 R CB -0.695 29.718 30.300 0.188 0.000 0.850 216 R HN 0.373 nan 8.270 nan 0.000 0.433 217 Y N 1.546 121.948 120.300 0.171 0.000 2.097 217 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 217 Y C 1.959 177.942 175.900 0.140 0.000 1.152 217 Y CA 1.624 59.803 58.100 0.131 0.000 1.136 217 Y CB -0.322 38.197 38.460 0.098 0.000 0.975 217 Y HN -0.041 nan 8.280 nan 0.000 0.498 218 L N -1.347 120.009 121.223 0.223 0.000 2.046 218 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 218 L C 2.365 179.231 176.870 -0.006 0.000 1.077 218 L CA 1.628 56.542 54.840 0.123 0.000 0.747 218 L CB -0.777 41.450 42.059 0.281 0.000 0.896 218 L HN 0.287 nan 8.230 nan 0.000 0.432 219 F N 0.949 120.830 119.950 -0.114 0.000 2.134 219 F HA -0.236 4.290 4.527 -0.002 0.000 0.299 219 F C 2.642 178.309 175.800 -0.223 0.000 1.097 219 F CA 1.637 59.460 58.000 -0.295 0.000 1.264 219 F CB -0.149 38.668 39.000 -0.306 0.000 1.001 219 F HN -0.118 nan 8.300 nan 0.000 0.479 220 K N -0.181 120.199 120.400 -0.033 0.000 2.103 220 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 220 K C 1.939 178.374 176.600 -0.275 0.000 1.048 220 K CA 1.447 57.649 56.287 -0.142 0.000 0.930 220 K CB -0.104 32.326 32.500 -0.117 0.000 0.716 220 K HN 0.298 nan 8.250 nan 0.000 0.444 221 Q N -0.051 119.546 119.800 -0.339 0.000 2.224 221 Q HA -0.102 4.238 4.340 -0.001 0.000 0.203 221 Q C 2.070 177.937 176.000 -0.222 0.000 0.970 221 Q CA 1.413 57.047 55.803 -0.280 0.000 0.865 221 Q CB -0.055 28.526 28.738 -0.262 0.000 0.922 221 Q HN 0.436 nan 8.270 nan 0.000 0.445 222 V N -3.347 116.393 119.914 -0.290 0.000 3.431 222 V HA 0.445 4.564 4.120 -0.001 0.000 0.253 222 V C 1.084 176.980 176.094 -0.331 0.000 1.184 222 V CA 0.262 62.397 62.300 -0.274 0.000 1.104 222 V CB -0.498 31.170 31.823 -0.258 0.000 0.799 222 V HN 0.053 nan 8.190 nan 0.000 0.462 223 A N 2.064 124.591 122.820 -0.488 0.000 2.386 223 A HA 0.587 4.907 4.320 -0.001 0.000 0.246 223 A C 0.958 178.430 177.584 -0.186 0.000 1.089 223 A CA 0.560 52.338 52.037 -0.431 0.000 0.790 223 A CB 0.074 18.743 19.000 -0.552 0.000 1.042 223 A HN 0.981 nan 8.150 nan 0.000 0.497 224 S N 0.275 115.930 115.700 -0.075 0.000 2.617 224 S HA 0.142 4.611 4.470 -0.001 0.000 0.255 224 S C 1.324 175.926 174.600 0.004 0.000 1.318 224 S CA 0.192 58.389 58.200 -0.006 0.000 0.978 224 S CB 0.330 63.576 63.200 0.076 0.000 0.961 224 S HN 1.703 nan 8.310 nan 0.000 0.582 225 S N -0.459 115.254 115.700 0.021 0.000 2.474 225 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 225 S C 1.449 176.082 174.600 0.056 0.000 0.997 225 S CA 0.974 59.188 58.200 0.023 0.000 0.949 225 S CB -1.432 61.780 63.200 0.020 0.000 0.766 225 S HN 1.031 nan 8.310 nan 0.000 0.517 226 T N -2.890 111.736 114.554 0.120 0.000 3.122 226 T HA 0.550 4.900 4.350 -0.001 0.000 0.250 226 T C 1.388 176.141 174.700 0.089 0.000 1.067 226 T CA 0.281 62.490 62.100 0.182 0.000 0.966 226 T CB -0.029 69.027 68.868 0.314 0.000 1.002 226 T HN 1.104 nan 8.240 nan 0.000 0.542 227 G N 0.848 109.644 108.800 -0.006 0.000 2.141 227 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.231 227 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.231 227 G C -0.255 174.457 174.900 -0.312 0.000 0.984 227 G CA -0.542 44.467 45.100 -0.152 0.000 0.660 227 G HN 0.528 nan 8.290 nan 0.000 0.525 228 F N 0.084 120.070 119.950 0.060 0.000 2.436 228 F HA 0.651 5.176 4.527 -0.002 0.000 0.340 228 F C 0.738 176.529 175.800 -0.015 0.000 1.113 228 F CA -1.001 57.042 58.000 0.073 0.000 1.022 228 F CB 1.790 40.822 39.000 0.052 0.000 1.128 228 F HN 0.119 nan 8.300 nan 0.000 0.466 229 C N 4.887 124.308 119.300 0.203 0.000 2.319 229 C HA 0.523 4.983 4.460 -0.001 0.000 0.323 229 C C -0.463 174.696 174.990 0.281 0.000 1.277 229 C CA -0.663 58.400 59.018 0.074 0.000 1.517 229 C CB -0.552 27.142 27.740 -0.077 0.000 2.206 229 C HN 0.903 nan 8.230 nan 0.000 0.486 230 D N 3.055 123.557 120.400 0.170 0.000 2.487 230 D HA 0.197 4.837 4.640 -0.001 0.000 0.262 230 D C 0.785 177.047 176.300 -0.063 0.000 1.130 230 D CA -0.446 53.615 54.000 0.102 0.000 1.038 230 D CB 0.482 41.269 40.800 -0.021 0.000 1.142 230 D HN 0.635 nan 8.370 nan 0.000 0.575 231 Q N -0.832 118.660 119.800 -0.513 0.000 2.096 231 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 231 Q C 2.127 178.026 176.000 -0.168 0.000 0.982 231 Q CA 1.356 56.845 55.803 -0.523 0.000 0.850 231 Q CB -0.033 28.317 28.738 -0.647 0.000 0.901 231 Q HN 0.475 nan 8.270 nan 0.000 0.422 232 R N 0.913 121.329 120.500 -0.140 0.000 2.070 232 R HA -0.139 4.200 4.340 -0.001 0.000 0.233 232 R C 2.243 178.511 176.300 -0.054 0.000 1.137 232 R CA 1.484 57.533 56.100 -0.084 0.000 0.945 232 R CB 0.020 30.273 30.300 -0.079 0.000 0.845 232 R HN 0.098 nan 8.270 nan 0.000 0.430 233 R N 0.126 120.591 120.500 -0.058 0.000 2.091 233 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 233 R C 2.321 178.584 176.300 -0.062 0.000 1.136 233 R CA 1.556 57.611 56.100 -0.075 0.000 0.959 233 R CB -0.505 29.728 30.300 -0.112 0.000 0.856 233 R HN 0.206 nan 8.270 nan 0.000 0.437 234 L N 0.314 121.539 121.223 0.005 0.000 2.056 234 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 234 L C 2.109 179.034 176.870 0.092 0.000 1.078 234 L CA 2.088 56.963 54.840 0.059 0.000 0.749 234 L CB -1.013 41.185 42.059 0.232 0.000 0.901 234 L HN 0.202 nan 8.230 nan 0.000 0.433 235 G N -0.254 108.592 108.800 0.077 0.000 2.469 235 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 235 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 235 G C 1.608 176.575 174.900 0.112 0.000 1.136 235 G CA 1.155 46.313 45.100 0.096 0.000 0.759 235 G HN 0.451 nan 8.290 nan 0.000 0.562 236 L N -0.554 120.704 121.223 0.057 0.000 1.990 236 L HA -0.120 4.220 4.340 -0.001 0.000 0.213 236 L C 2.732 179.667 176.870 0.109 0.000 1.072 236 L CA 0.981 55.856 54.840 0.058 0.000 0.755 236 L CB -0.533 41.521 42.059 -0.008 0.000 0.889 236 L HN 0.267 nan 8.230 nan 0.000 0.432 237 L N -0.213 121.059 121.223 0.081 0.000 2.027 237 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 237 L C 2.311 179.306 176.870 0.209 0.000 1.074 237 L CA 1.657 56.566 54.840 0.116 0.000 0.745 237 L CB -0.467 41.623 42.059 0.052 0.000 0.898 237 L HN 0.090 nan 8.230 nan 0.000 0.433 238 L N -1.240 120.127 121.223 0.239 0.000 2.093 238 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 238 L C 2.616 179.644 176.870 0.263 0.000 1.085 238 L CA 1.459 56.469 54.840 0.284 0.000 0.755 238 L CB -0.896 41.348 42.059 0.308 0.000 0.904 238 L HN 0.430 nan 8.230 nan 0.000 0.435 239 H N 0.355 119.522 119.070 0.162 0.000 2.319 239 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 239 H C 1.896 177.330 175.328 0.178 0.000 1.092 239 H CA 2.039 58.174 56.048 0.146 0.000 1.302 239 H CB 0.095 29.921 29.762 0.106 0.000 1.373 239 H HN 0.193 nan 8.280 nan 0.000 0.497 240 D N -0.745 119.798 120.400 0.238 0.000 2.144 240 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 240 D C 2.342 178.816 176.300 0.290 0.000 0.978 240 D CA 1.276 55.436 54.000 0.266 0.000 0.833 240 D CB -0.212 40.699 40.800 0.185 0.000 0.961 240 D HN 0.335 nan 8.370 nan 0.000 0.470 241 S N 0.447 116.315 115.700 0.280 0.000 2.356 241 S HA -0.134 4.336 4.470 -0.001 0.000 0.223 241 S C 1.938 176.715 174.600 0.294 0.000 1.032 241 S CA 0.307 58.734 58.200 0.377 0.000 1.005 241 S CB -0.140 63.318 63.200 0.430 0.000 0.867 241 S HN 0.195 nan 8.310 nan 0.000 0.449 242 I N 1.986 122.667 120.570 0.186 0.000 2.700 242 I HA -0.117 4.053 4.170 -0.001 0.000 0.261 242 I C 1.883 177.940 176.117 -0.100 0.000 1.219 242 I CA 0.958 62.302 61.300 0.073 0.000 1.463 242 I CB -0.213 37.845 38.000 0.097 0.000 1.092 242 I HN 0.110 nan 8.210 nan 0.000 0.452 243 Q N 0.067 119.780 119.800 -0.145 0.000 2.224 243 Q HA -0.099 4.240 4.340 -0.001 0.000 0.203 243 Q C 2.274 178.069 176.000 -0.341 0.000 0.970 243 Q CA 1.478 57.113 55.803 -0.280 0.000 0.865 243 Q CB -0.330 28.165 28.738 -0.406 0.000 0.922 243 Q HN 0.549 nan 8.270 nan 0.000 0.445 244 I N 1.675 122.047 120.570 -0.330 0.000 2.113 244 I HA -0.234 3.936 4.170 -0.001 0.000 0.238 244 I C -0.569 175.281 176.117 -0.445 0.000 1.070 244 I CA 1.428 62.513 61.300 -0.358 0.000 1.332 244 I CB -1.495 36.291 38.000 -0.358 0.000 1.044 244 I HN 0.150 nan 8.210 nan 0.000 0.402 245 P HA -0.152 nan 4.420 nan 0.000 0.220 245 P C 1.533 178.712 177.300 -0.202 0.000 1.152 245 P CA 1.389 64.161 63.100 -0.547 0.000 0.812 245 P CB -0.206 30.939 31.700 -0.925 0.000 0.792 246 R N 0.302 120.701 120.500 -0.168 0.000 2.091 246 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 246 R C 2.566 178.827 176.300 -0.065 0.000 1.136 246 R CA 1.396 57.452 56.100 -0.074 0.000 0.959 246 R CB -0.632 29.611 30.300 -0.095 0.000 0.856 246 R HN 0.053 nan 8.270 nan 0.000 0.437 247 Q N 0.666 120.406 119.800 -0.099 0.000 2.226 247 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 247 Q C 1.642 177.688 176.000 0.076 0.000 0.975 247 Q CA 1.178 56.957 55.803 -0.039 0.000 0.866 247 Q CB 0.068 28.763 28.738 -0.072 0.000 0.915 247 Q HN 0.458 nan 8.270 nan 0.000 0.440 248 L N -0.560 120.700 121.223 0.062 0.000 2.612 248 L HA 0.128 4.468 4.340 -0.001 0.000 0.230 248 L C 1.087 178.002 176.870 0.075 0.000 1.140 248 L CA 0.448 55.347 54.840 0.097 0.000 0.896 248 L CB -0.184 41.875 42.059 -0.000 0.000 1.065 248 L HN 0.345 nan 8.230 nan 0.000 0.447 249 G N 0.540 109.376 108.800 0.060 0.000 2.176 249 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.252 249 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.252 249 G C 0.500 175.442 174.900 0.069 0.000 1.024 249 G CA 0.146 45.281 45.100 0.059 0.000 0.755 249 G HN 0.454 nan 8.290 nan 0.000 0.507 250 E N -0.842 119.416 120.200 0.098 0.000 2.603 250 E HA 0.208 4.557 4.350 -0.001 0.000 0.211 250 E C 1.971 178.720 176.600 0.249 0.000 0.995 250 E CA 0.130 56.630 56.400 0.166 0.000 0.990 250 E CB 0.746 30.605 29.700 0.265 0.000 1.036 250 E HN 0.353 nan 8.360 nan 0.000 0.475 251 V N 1.122 121.147 119.914 0.185 0.000 2.594 251 V HA -0.220 3.900 4.120 -0.001 0.000 0.253 251 V C 2.145 178.338 176.094 0.165 0.000 1.069 251 V CA 2.003 64.443 62.300 0.234 0.000 1.082 251 V CB -0.274 31.620 31.823 0.118 0.000 0.680 251 V HN 0.312 nan 8.190 nan 0.000 0.469 252 A N -1.195 121.668 122.820 0.071 0.000 2.070 252 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 252 A C 2.309 179.850 177.584 -0.072 0.000 1.159 252 A CA 1.973 54.020 52.037 0.017 0.000 0.656 252 A CB -0.428 18.578 19.000 0.009 0.000 0.800 252 A HN 0.556 nan 8.150 nan 0.000 0.453 253 S N -1.494 114.072 115.700 -0.223 0.000 2.593 253 S HA 0.215 4.685 4.470 -0.001 0.000 0.217 253 S C 0.216 174.348 174.600 -0.780 0.000 0.966 253 S CA 0.044 57.942 58.200 -0.503 0.000 0.914 253 S CB -0.263 62.528 63.200 -0.682 0.000 0.776 253 S HN 0.577 nan 8.310 nan 0.000 0.523 254 F N 0.697 120.702 119.950 0.091 0.000 2.791 254 F HA 0.406 4.932 4.527 -0.001 0.000 0.308 254 F C 1.505 177.369 175.800 0.107 0.000 1.138 254 F CA -0.240 57.832 58.000 0.121 0.000 1.294 254 F CB 0.447 39.556 39.000 0.182 0.000 0.975 254 F HN 0.194 nan 8.300 nan 0.000 0.512 255 G N -0.090 108.790 108.800 0.133 0.000 2.176 255 G HA2 0.068 4.027 3.960 -0.001 0.000 0.253 255 G HA3 0.068 4.027 3.960 -0.001 0.000 0.253 255 G C 0.632 175.605 174.900 0.122 0.000 0.979 255 G CA -0.041 45.134 45.100 0.125 0.000 0.641 255 G HN 1.254 nan 8.290 nan 0.000 0.530 256 G N -1.481 107.396 108.800 0.129 0.000 2.707 256 G HA2 0.308 4.267 3.960 -0.001 0.000 0.686 256 G HA3 0.308 4.267 3.960 -0.001 0.000 0.686 256 G C 0.855 175.828 174.900 0.122 0.000 1.315 256 G CA 0.842 46.006 45.100 0.108 0.000 0.832 256 G HN 1.894 nan 8.290 nan 0.000 0.573 257 S N -0.677 115.080 115.700 0.096 0.000 2.607 257 S HA 0.081 4.550 4.470 -0.001 0.000 0.224 257 S C 0.815 175.487 174.600 0.121 0.000 0.969 257 S CA 1.072 59.325 58.200 0.088 0.000 0.927 257 S CB 0.068 63.306 63.200 0.064 0.000 0.772 257 S HN 1.205 nan 8.310 nan 0.000 0.533 258 N N 1.971 120.746 118.700 0.125 0.000 2.462 258 N HA 0.238 4.978 4.740 -0.001 0.000 0.242 258 N C 0.318 175.921 175.510 0.155 0.000 1.010 258 N CA -0.903 52.231 53.050 0.140 0.000 0.939 258 N CB 0.778 39.329 38.487 0.106 0.000 1.127 258 N HN 0.311 nan 8.380 nan 0.000 0.509 259 I N 0.991 121.676 120.570 0.191 0.000 3.735 259 I HA 0.276 4.446 4.170 -0.001 0.000 0.310 259 I C 1.441 177.662 176.117 0.173 0.000 1.270 259 I CA 0.319 61.738 61.300 0.199 0.000 1.207 259 I CB -0.479 37.664 38.000 0.237 0.000 1.013 259 I HN 0.384 nan 8.210 nan 0.000 0.452 260 E N 2.081 122.361 120.200 0.133 0.000 2.085 260 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 260 E C -0.381 176.283 176.600 0.106 0.000 0.994 260 E CA 1.779 58.239 56.400 0.099 0.000 0.801 260 E CB -1.264 28.475 29.700 0.065 0.000 0.743 260 E HN 0.387 nan 8.360 nan 0.000 0.453 261 P HA -0.112 nan 4.420 nan 0.000 0.216 261 P C 1.091 178.484 177.300 0.155 0.000 1.150 261 P CA 1.566 64.736 63.100 0.117 0.000 0.837 261 P CB 0.065 31.832 31.700 0.111 0.000 0.786 262 S N -0.863 114.958 115.700 0.202 0.000 2.368 262 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 262 S C 2.024 176.763 174.600 0.231 0.000 1.029 262 S CA 1.055 59.435 58.200 0.299 0.000 0.988 262 S CB -1.240 62.193 63.200 0.389 0.000 0.838 262 S HN -0.043 nan 8.310 nan 0.000 0.462 263 V N 2.441 122.463 119.914 0.180 0.000 2.255 263 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 263 V C 2.528 178.706 176.094 0.140 0.000 1.051 263 V CA 1.775 64.158 62.300 0.139 0.000 1.018 263 V CB -0.651 31.241 31.823 0.116 0.000 0.641 263 V HN 0.400 nan 8.190 nan 0.000 0.445 264 R N -0.211 120.355 120.500 0.109 0.000 2.091 264 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 264 R C 2.667 179.033 176.300 0.111 0.000 1.136 264 R CA 1.740 57.904 56.100 0.106 0.000 0.959 264 R CB -0.684 29.662 30.300 0.077 0.000 0.856 264 R HN 0.502 nan 8.270 nan 0.000 0.437 265 S N 0.317 116.081 115.700 0.106 0.000 2.368 265 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 265 S C 2.213 176.789 174.600 -0.040 0.000 1.030 265 S CA 1.469 59.739 58.200 0.117 0.000 0.999 265 S CB -0.429 62.909 63.200 0.230 0.000 0.844 265 S HN 0.565 nan 8.310 nan 0.000 0.459 266 C N 0.538 119.582 119.300 -0.426 0.000 2.413 266 C HA -0.049 4.410 4.460 -0.001 0.000 0.276 266 C C 2.261 176.950 174.990 -0.500 0.000 1.236 266 C CA 1.046 59.398 59.018 -1.109 0.000 1.735 266 C CB -2.008 24.717 27.740 -1.691 0.000 2.031 266 C HN 0.677 nan 8.230 nan 0.000 0.474 267 F N 1.111 120.928 119.950 -0.221 0.000 2.186 267 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 267 F C 2.643 178.425 175.800 -0.030 0.000 1.090 267 F CA 1.947 59.894 58.000 -0.088 0.000 1.307 267 F CB -0.631 38.333 39.000 -0.061 0.000 1.019 267 F HN 0.357 nan 8.300 nan 0.000 0.489 268 Q N -0.872 119.005 119.800 0.129 0.000 2.124 268 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 268 Q C 2.113 178.170 176.000 0.095 0.000 0.977 268 Q CA 1.732 57.598 55.803 0.104 0.000 0.850 268 Q CB -0.585 28.218 28.738 0.108 0.000 0.901 268 Q HN 0.469 nan 8.270 nan 0.000 0.429 269 F N 1.223 121.133 119.950 -0.067 0.000 2.202 269 F HA -0.113 4.415 4.527 0.002 0.000 0.301 269 F C 1.782 177.531 175.800 -0.085 0.000 1.082 269 F CA 1.259 59.225 58.000 -0.056 0.000 1.313 269 F CB -0.132 38.832 39.000 -0.060 0.000 1.024 269 F HN -0.031 nan 8.300 nan 0.000 0.495 270 A N 0.111 122.835 122.820 -0.161 0.000 2.276 270 A HA 0.041 4.361 4.320 -0.001 0.000 0.212 270 A C 1.098 178.601 177.584 -0.134 0.000 1.230 270 A CA 0.602 52.498 52.037 -0.235 0.000 0.844 270 A CB -1.246 17.595 19.000 -0.266 0.000 0.860 270 A HN 0.676 nan 8.150 nan 0.000 0.486 271 N N -0.214 118.431 118.700 -0.092 0.000 2.747 271 N HA -0.255 4.485 4.740 -0.001 0.000 0.249 271 N C -0.231 175.287 175.510 0.014 0.000 1.107 271 N CA 0.698 53.723 53.050 -0.041 0.000 0.707 271 N CB -1.371 37.078 38.487 -0.062 0.000 1.054 271 N HN 0.741 nan 8.380 nan 0.000 0.555 272 N N -1.567 117.171 118.700 0.063 0.000 2.741 272 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 272 N C -1.046 174.538 175.510 0.123 0.000 1.112 272 N CA 0.987 54.104 53.050 0.112 0.000 0.750 272 N CB -0.229 38.297 38.487 0.065 0.000 1.119 272 N HN 0.365 nan 8.380 nan 0.000 0.561 273 K N 0.757 121.235 120.400 0.130 0.000 2.295 273 K HA 0.099 4.419 4.320 -0.001 0.000 0.270 273 K C -1.118 175.623 176.600 0.234 0.000 1.011 273 K CA -1.253 55.111 56.287 0.127 0.000 0.953 273 K CB 0.353 32.905 32.500 0.088 0.000 0.956 273 K HN 0.025 nan 8.250 nan 0.000 0.477 274 P HA -0.121 nan 4.420 nan 0.000 0.221 274 P C -0.225 177.216 177.300 0.237 0.000 1.150 274 P CA 1.364 64.541 63.100 0.128 0.000 0.800 274 P CB 0.521 32.244 31.700 0.039 0.000 0.787 275 E N 0.676 121.058 120.200 0.304 0.000 2.383 275 E HA 0.526 4.876 4.350 -0.001 0.000 0.275 275 E C -0.195 176.620 176.600 0.359 0.000 0.918 275 E CA -1.197 55.442 56.400 0.398 0.000 0.764 275 E CB 2.279 32.178 29.700 0.331 0.000 1.252 275 E HN 0.117 nan 8.360 nan 0.000 0.449 276 I N -2.450 118.317 120.570 0.329 0.000 3.002 276 I HA 0.636 4.806 4.170 -0.001 0.000 0.310 276 I C -0.439 175.823 176.117 0.242 0.000 1.087 276 I CA -1.090 60.310 61.300 0.166 0.000 1.017 276 I CB 2.296 40.260 38.000 -0.060 0.000 1.226 276 I HN 0.376 nan 8.210 nan 0.000 0.443 277 E N 1.616 121.847 120.200 0.052 0.000 2.264 277 E HA 0.557 4.907 4.350 -0.001 0.000 0.260 277 E C 0.637 176.993 176.600 -0.405 0.000 0.961 277 E CA -0.714 55.626 56.400 -0.099 0.000 0.834 277 E CB 1.978 31.538 29.700 -0.232 0.000 1.230 277 E HN 0.734 nan 8.360 nan 0.000 0.412 278 A N 1.082 123.531 122.820 -0.619 0.000 1.917 278 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 278 A C 2.126 179.467 177.584 -0.404 0.000 1.182 278 A CA 2.371 53.862 52.037 -0.910 0.000 0.633 278 A CB -1.018 17.733 19.000 -0.416 0.000 0.819 278 A HN 0.649 nan 8.150 nan 0.000 0.448 279 A N -0.396 122.288 122.820 -0.226 0.000 1.883 279 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 279 A C 2.170 179.704 177.584 -0.084 0.000 1.186 279 A CA 1.650 53.616 52.037 -0.119 0.000 0.624 279 A CB -0.601 18.349 19.000 -0.083 0.000 0.822 279 A HN 0.554 nan 8.150 nan 0.000 0.444 280 L N -1.428 119.747 121.223 -0.079 0.000 2.046 280 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 280 L C 2.313 179.234 176.870 0.084 0.000 1.077 280 L CA 2.419 57.263 54.840 0.006 0.000 0.747 280 L CB -0.989 41.052 42.059 -0.030 0.000 0.896 280 L HN 0.469 nan 8.230 nan 0.000 0.432 281 F N 0.729 120.567 119.950 -0.188 0.000 2.134 281 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 281 F C 2.290 178.022 175.800 -0.113 0.000 1.097 281 F CA 1.561 59.482 58.000 -0.131 0.000 1.264 281 F CB -0.322 38.436 39.000 -0.404 0.000 1.001 281 F HN 0.024 nan 8.300 nan 0.000 0.479 282 L N -0.245 120.841 121.223 -0.228 0.000 2.083 282 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 282 L C 2.130 178.861 176.870 -0.232 0.000 1.083 282 L CA 1.394 56.059 54.840 -0.291 0.000 0.752 282 L CB -0.882 41.117 42.059 -0.100 0.000 0.899 282 L HN 0.055 nan 8.230 nan 0.000 0.433 283 D N -0.753 119.606 120.400 -0.068 0.000 2.097 283 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 283 D C 1.699 178.013 176.300 0.024 0.000 0.984 283 D CA 0.966 54.992 54.000 0.043 0.000 0.826 283 D CB -0.278 40.616 40.800 0.157 0.000 0.973 283 D HN 0.351 nan 8.370 nan 0.000 0.460 284 W N 1.211 122.380 121.300 -0.219 0.000 2.338 284 W HA -0.157 4.503 4.660 0.000 0.000 0.304 284 W C 1.914 178.046 176.519 -0.645 0.000 1.212 284 W CA 1.232 58.150 57.345 -0.712 0.000 1.264 284 W CB -0.280 28.836 29.460 -0.572 0.000 1.142 284 W HN -0.142 nan 8.180 nan 0.000 0.512 285 M N 0.280 119.441 119.600 -0.732 0.000 2.358 285 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 285 M C 1.922 177.847 176.300 -0.625 0.000 1.064 285 M CA 1.434 56.151 55.300 -0.970 0.000 1.093 285 M CB -1.558 30.199 32.600 -1.405 0.000 1.401 285 M HN -0.003 nan 8.290 nan 0.000 0.440 286 R N 0.853 121.103 120.500 -0.416 0.000 2.189 286 R HA 0.005 4.345 4.340 -0.001 0.000 0.223 286 R C 1.732 177.862 176.300 -0.283 0.000 1.092 286 R CA 0.914 56.862 56.100 -0.254 0.000 0.989 286 R CB -0.589 29.625 30.300 -0.143 0.000 0.876 286 R HN 0.390 nan 8.270 nan 0.000 0.457 287 L N 0.941 121.922 121.223 -0.403 0.000 2.610 287 L HA 0.052 4.392 4.340 -0.001 0.000 0.232 287 L C -0.245 176.382 176.870 -0.405 0.000 1.149 287 L CA 0.468 55.081 54.840 -0.378 0.000 0.872 287 L CB -0.500 41.294 42.059 -0.442 0.000 0.992 287 L HN 0.326 nan 8.230 nan 0.000 0.447 288 E N -0.907 119.004 120.200 -0.480 0.000 2.252 288 E HA -0.157 4.192 4.350 -0.001 0.000 0.199 288 E C -2.157 174.178 176.600 -0.441 0.000 1.352 288 E CA -0.447 55.700 56.400 -0.420 0.000 0.682 288 E CB -1.412 28.128 29.700 -0.266 0.000 1.142 288 E HN 0.300 nan 8.360 nan 0.000 0.367 289 P HA -0.108 nan 4.420 nan 0.000 0.266 289 P C 0.666 177.801 177.300 -0.275 0.000 1.195 289 P CA 0.228 62.965 63.100 -0.604 0.000 0.768 289 P CB 0.822 31.773 31.700 -1.248 0.000 0.838 290 Q N 2.697 122.445 119.800 -0.088 0.000 2.197 290 Q HA -0.190 4.150 4.340 -0.001 0.000 0.207 290 Q C 1.936 178.081 176.000 0.242 0.000 0.984 290 Q CA 2.423 58.272 55.803 0.076 0.000 0.869 290 Q CB -0.912 27.868 28.738 0.070 0.000 0.906 290 Q HN 0.601 nan 8.270 nan 0.000 0.426 291 S N -1.836 113.971 115.700 0.179 0.000 2.481 291 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 291 S C 1.401 176.145 174.600 0.240 0.000 0.996 291 S CA 0.878 59.246 58.200 0.281 0.000 0.942 291 S CB 0.086 63.443 63.200 0.261 0.000 0.768 291 S HN 0.296 nan 8.310 nan 0.000 0.520 292 M N 0.526 120.107 119.600 -0.032 0.000 2.300 292 M HA 0.359 4.838 4.480 -0.001 0.000 0.313 292 M C 1.643 177.551 176.300 -0.653 0.000 0.988 292 M CA 0.035 55.104 55.300 -0.384 0.000 1.012 292 M CB -0.029 32.353 32.600 -0.365 0.000 1.586 292 M HN 0.314 nan 8.290 nan 0.000 0.562 293 V N 2.194 121.958 119.914 -0.251 0.000 2.720 293 V HA -0.189 3.931 4.120 -0.001 0.000 0.256 293 V C 2.069 178.061 176.094 -0.171 0.000 1.082 293 V CA 1.854 64.046 62.300 -0.181 0.000 1.101 293 V CB -0.498 31.326 31.823 0.002 0.000 0.693 293 V HN 0.682 nan 8.190 nan 0.000 0.479 294 W N -1.052 120.187 121.300 -0.103 0.000 2.350 294 W HA -0.179 4.481 4.660 0.000 0.000 0.289 294 W C 1.971 178.420 176.519 -0.117 0.000 1.215 294 W CA 0.936 58.180 57.345 -0.167 0.000 1.236 294 W CB -1.175 27.998 29.460 -0.478 0.000 1.130 294 W HN 0.269 nan 8.180 nan 0.000 0.541 295 L N 2.294 123.016 121.223 -0.835 0.000 1.988 295 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 295 L C 0.227 176.949 176.870 -0.247 0.000 1.071 295 L CA 1.875 56.365 54.840 -0.584 0.000 0.744 295 L CB -1.918 39.614 42.059 -0.879 0.000 0.893 295 L HN -0.230 nan 8.230 nan 0.000 0.433 296 P HA -0.147 nan 4.420 nan 0.000 0.216 296 P C 1.848 179.071 177.300 -0.130 0.000 1.150 296 P CA 1.433 64.401 63.100 -0.220 0.000 0.837 296 P CB -0.066 31.518 31.700 -0.194 0.000 0.786 297 V N 0.174 119.987 119.914 -0.167 0.000 2.427 297 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 297 V C 2.664 178.698 176.094 -0.100 0.000 1.051 297 V CA 1.421 63.582 62.300 -0.232 0.000 1.048 297 V CB -1.381 30.201 31.823 -0.402 0.000 0.666 297 V HN 0.028 nan 8.190 nan 0.000 0.456 298 L N -0.014 121.215 121.223 0.010 0.000 2.043 298 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 298 L C 2.423 179.307 176.870 0.023 0.000 1.075 298 L CA 2.117 56.989 54.840 0.054 0.000 0.752 298 L CB -1.056 41.087 42.059 0.141 0.000 0.891 298 L HN 0.417 nan 8.230 nan 0.000 0.432 299 H N -0.544 118.473 119.070 -0.088 0.000 2.353 299 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 299 H C 2.278 177.572 175.328 -0.058 0.000 1.090 299 H CA 1.494 57.493 56.048 -0.083 0.000 1.327 299 H CB 0.176 29.872 29.762 -0.110 0.000 1.383 299 H HN 0.399 nan 8.280 nan 0.000 0.508 300 R N 0.347 120.879 120.500 0.053 0.000 2.092 300 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 300 R C 2.455 178.782 176.300 0.045 0.000 1.119 300 R CA 0.831 56.952 56.100 0.035 0.000 0.970 300 R CB -0.302 30.007 30.300 0.015 0.000 0.864 300 R HN 0.098 nan 8.270 nan 0.000 0.440 301 V N 1.249 121.183 119.914 0.034 0.000 2.261 301 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 301 V C 2.532 178.628 176.094 0.004 0.000 1.047 301 V CA 2.071 64.400 62.300 0.048 0.000 1.015 301 V CB -0.741 31.108 31.823 0.043 0.000 0.642 301 V HN 0.390 nan 8.190 nan 0.000 0.446 302 A N -0.180 122.615 122.820 -0.042 0.000 1.933 302 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 302 A C 2.363 179.917 177.584 -0.050 0.000 1.175 302 A CA 2.062 54.053 52.037 -0.076 0.000 0.628 302 A CB -0.744 18.160 19.000 -0.160 0.000 0.814 302 A HN 0.599 nan 8.150 nan 0.000 0.444 303 A N -0.472 122.331 122.820 -0.029 0.000 2.015 303 A HA 0.274 4.593 4.320 -0.001 0.000 0.219 303 A C 2.279 179.865 177.584 0.003 0.000 1.163 303 A CA 1.610 53.642 52.037 -0.009 0.000 0.646 303 A CB -0.667 18.341 19.000 0.012 0.000 0.806 303 A HN 1.023 nan 8.150 nan 0.000 0.448 304 A N -2.413 120.416 122.820 0.014 0.000 2.167 304 A HA 0.229 4.549 4.320 -0.001 0.000 0.214 304 A C 1.268 178.858 177.584 0.010 0.000 1.151 304 A CA 1.480 53.531 52.037 0.023 0.000 0.735 304 A CB -0.068 18.960 19.000 0.048 0.000 0.802 304 A HN 0.425 nan 8.150 nan 0.000 0.467 305 E N -2.962 117.237 120.200 -0.003 0.000 3.322 305 E HA -0.100 4.250 4.350 -0.001 0.000 0.128 305 E C 0.393 176.978 176.600 -0.024 0.000 0.670 305 E CA 1.043 57.435 56.400 -0.015 0.000 3.045 305 E CB -1.348 28.345 29.700 -0.011 0.000 1.260 305 E HN 0.381 nan 8.360 nan 0.000 0.766 306 T N 0.000 114.544 114.554 -0.017 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 306 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 306 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658