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 1qh3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVEVLPALT DNYMYLVIDD ETKEAAIVDP VQPQKVVDAA RKHGVKLTTV DATA SEQUENCE LTTHHHWDHA GGNEKLVKLE SGLKVYGGDD RIGALTHKIT HLSTLQVGSL DATA SEQUENCE NVKCLATPCH TSGHICYFVS KPGGSEPPAV FTGDTLFVAG CGKFYEGTAD DATA SEQUENCE EMCKALLEVL GRLPPDTRVY CGHEYTINNL KFARHVEPGN AAIREKLAWA DATA SEQUENCE KEKYSIGEPT VPSTLAEEFT YNPFMRVREK TVQQHAGETD PVTTMRAVRR DATA SEQUENCE EKDQFKMPRD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 2.706 123.088 120.400 -0.029 0.000 2.378 2 K HA 0.796 5.116 4.320 0.000 0.000 0.252 2 K C -1.607 174.954 176.600 -0.065 0.000 0.931 2 K CA -0.812 55.456 56.287 -0.033 0.000 0.794 2 K CB 2.970 35.441 32.500 -0.049 0.000 1.181 2 K HN 0.427 nan 8.250 nan 0.000 0.425 3 V N 3.284 123.166 119.914 -0.054 0.000 2.407 3 V HA 0.241 4.361 4.120 0.000 0.000 0.291 3 V C -0.699 175.355 176.094 -0.066 0.000 1.018 3 V CA -0.873 61.355 62.300 -0.120 0.000 0.842 3 V CB 1.522 33.141 31.823 -0.339 0.000 0.996 3 V HN 0.659 nan 8.190 nan 0.000 0.426 4 E N 3.715 123.861 120.200 -0.091 0.000 2.156 4 E HA 0.410 4.760 4.350 0.000 0.000 0.279 4 E C -0.644 175.970 176.600 0.023 0.000 0.965 4 E CA -0.525 55.841 56.400 -0.057 0.000 0.789 4 E CB 2.357 31.941 29.700 -0.194 0.000 1.098 4 E HN 0.373 nan 8.360 nan 0.000 0.397 5 V N 4.640 124.595 119.914 0.070 0.000 2.432 5 V HA 0.213 4.333 4.120 0.000 0.000 0.271 5 V C 0.308 176.377 176.094 -0.041 0.000 1.046 5 V CA -0.381 61.927 62.300 0.014 0.000 0.945 5 V CB 0.338 32.181 31.823 0.034 0.000 0.992 5 V HN 0.453 nan 8.190 nan 0.000 0.471 6 L N 7.687 128.842 121.223 -0.114 0.000 2.353 6 L HA 0.431 4.771 4.340 0.000 0.000 0.270 6 L C -2.519 174.355 176.870 0.008 0.000 1.003 6 L CA -1.806 53.007 54.840 -0.045 0.000 0.862 6 L CB 1.839 43.847 42.059 -0.085 0.000 1.221 6 L HN 0.422 nan 8.230 nan 0.000 0.430 7 P HA 0.219 nan 4.420 nan 0.000 0.269 7 P C -0.690 176.576 177.300 -0.056 0.000 1.209 7 P CA -0.005 63.135 63.100 0.066 0.000 0.776 7 P CB 1.096 32.854 31.700 0.096 0.000 0.876 8 A N 2.350 125.087 122.820 -0.138 0.000 2.587 8 A HA 0.700 5.020 4.320 0.000 0.000 0.293 8 A C -0.284 177.215 177.584 -0.142 0.000 1.087 8 A CA -0.733 51.219 52.037 -0.142 0.000 0.692 8 A CB 0.394 19.281 19.000 -0.189 0.000 1.291 8 A HN 0.534 nan 8.150 nan 0.000 0.407 9 L N -0.759 120.411 121.223 -0.089 0.000 6.593 9 L HA -0.371 3.969 4.340 0.000 0.000 0.053 9 L C 1.725 178.581 176.870 -0.024 0.000 1.816 9 L CA 1.470 56.291 54.840 -0.031 0.000 1.701 9 L CB -1.546 40.498 42.059 -0.024 0.000 2.696 9 L HN 0.881 nan 8.230 nan 0.000 1.037 10 T N -0.997 113.560 114.554 0.004 0.000 2.939 10 T HA -0.002 4.348 4.350 0.000 0.000 0.254 10 T C 0.514 175.199 174.700 -0.025 0.000 1.041 10 T CA 1.573 63.681 62.100 0.014 0.000 1.142 10 T CB -0.193 68.709 68.868 0.056 0.000 0.874 10 T HN 0.787 nan 8.240 nan 0.000 0.452 11 D N -0.431 119.935 120.400 -0.058 0.000 2.783 11 D HA 0.149 4.789 4.640 0.000 0.000 0.306 11 D C -0.583 175.495 176.300 -0.369 0.000 1.633 11 D CA -0.550 53.348 54.000 -0.169 0.000 0.796 11 D CB -1.228 39.561 40.800 -0.019 0.000 1.230 11 D HN 0.068 nan 8.370 nan 0.000 0.441 12 N N -0.132 118.323 118.700 -0.408 0.000 2.495 12 N HA 0.482 5.222 4.740 0.000 0.000 0.280 12 N C -1.356 173.783 175.510 -0.618 0.000 1.168 12 N CA -0.157 52.535 53.050 -0.597 0.000 0.978 12 N CB 0.776 38.956 38.487 -0.512 0.000 1.191 12 N HN -0.002 nan 8.380 nan 0.000 0.497 13 Y N 0.786 120.908 120.300 -0.298 0.000 2.361 13 Y HA 0.450 5.000 4.550 0.000 0.000 0.337 13 Y C -0.192 175.395 175.900 -0.521 0.000 0.965 13 Y CA -0.656 57.218 58.100 -0.376 0.000 1.091 13 Y CB 1.049 39.306 38.460 -0.339 0.000 1.182 13 Y HN 0.243 nan 8.280 nan 0.000 0.450 14 M N 3.209 122.584 119.600 -0.376 0.000 2.528 14 M HA 0.527 5.007 4.480 0.000 0.000 0.318 14 M C -1.585 174.357 176.300 -0.597 0.000 1.195 14 M CA -0.790 54.299 55.300 -0.352 0.000 1.000 14 M CB 1.697 34.171 32.600 -0.211 0.000 1.615 14 M HN 0.509 nan 8.290 nan 0.000 0.469 15 Y N 1.359 121.620 120.300 -0.065 0.000 2.346 15 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 15 Y C -0.938 174.810 175.900 -0.253 0.000 0.985 15 Y CA -0.917 57.097 58.100 -0.143 0.000 1.112 15 Y CB 1.460 39.835 38.460 -0.141 0.000 1.170 15 Y HN 0.473 nan 8.280 nan 0.000 0.447 16 L N 5.033 126.202 121.223 -0.091 0.000 2.261 16 L HA 0.600 4.940 4.340 0.000 0.000 0.289 16 L C -1.037 175.723 176.870 -0.184 0.000 1.059 16 L CA -0.385 54.363 54.840 -0.153 0.000 0.816 16 L CB 0.462 42.430 42.059 -0.152 0.000 1.191 16 L HN 0.437 nan 8.230 nan 0.000 0.431 17 V N 7.325 127.104 119.914 -0.225 0.000 2.333 17 V HA 0.399 4.520 4.120 0.000 0.000 0.274 17 V C 0.298 176.296 176.094 -0.159 0.000 1.028 17 V CA -0.346 61.826 62.300 -0.214 0.000 0.851 17 V CB 0.971 32.604 31.823 -0.317 0.000 1.000 17 V HN 0.585 nan 8.190 nan 0.000 0.456 18 I N 3.626 124.119 120.570 -0.129 0.000 2.377 18 I HA 0.358 4.528 4.170 0.000 0.000 0.293 18 I C -0.231 175.843 176.117 -0.072 0.000 0.987 18 I CA -0.478 60.762 61.300 -0.101 0.000 1.185 18 I CB 1.853 39.791 38.000 -0.104 0.000 1.341 18 I HN 0.515 nan 8.210 nan 0.000 0.455 19 D N 5.180 125.543 120.400 -0.062 0.000 2.339 19 D HA 0.072 4.713 4.640 0.000 0.000 0.241 19 D C 0.728 177.009 176.300 -0.032 0.000 1.183 19 D CA 0.006 53.977 54.000 -0.047 0.000 0.859 19 D CB 0.870 41.642 40.800 -0.047 0.000 1.067 19 D HN 0.388 nan 8.370 nan 0.000 0.484 20 D N 3.212 123.597 120.400 -0.024 0.000 2.117 20 D HA -0.160 4.480 4.640 0.000 0.000 0.197 20 D C 1.328 177.622 176.300 -0.010 0.000 0.987 20 D CA 1.018 55.011 54.000 -0.012 0.000 0.829 20 D CB 0.326 41.123 40.800 -0.006 0.000 0.961 20 D HN 0.654 nan 8.370 nan 0.000 0.460 21 E N -0.197 119.995 120.200 -0.013 0.000 2.049 21 E HA -0.168 4.182 4.350 0.000 0.000 0.198 21 E C 2.051 178.645 176.600 -0.011 0.000 1.007 21 E CA 1.886 58.279 56.400 -0.011 0.000 0.809 21 E CB 0.003 29.695 29.700 -0.013 0.000 0.749 21 E HN 0.358 nan 8.360 nan 0.000 0.450 22 T N -2.972 111.573 114.554 -0.016 0.000 3.022 22 T HA 0.182 4.532 4.350 0.000 0.000 0.250 22 T C 0.727 175.419 174.700 -0.014 0.000 1.060 22 T CA 0.041 62.133 62.100 -0.015 0.000 1.013 22 T CB 0.286 69.142 68.868 -0.019 0.000 0.982 22 T HN 0.078 nan 8.240 nan 0.000 0.508 23 K N 0.485 120.876 120.400 -0.015 0.000 3.446 23 K HA -0.147 4.173 4.320 0.000 0.000 0.312 23 K C -0.446 176.141 176.600 -0.021 0.000 1.329 23 K CA 0.844 57.123 56.287 -0.013 0.000 0.935 23 K CB -1.525 30.972 32.500 -0.004 0.000 1.281 23 K HN 0.626 nan 8.250 nan 0.000 0.457 24 E N 0.015 120.196 120.200 -0.030 0.000 2.313 24 E HA 0.548 4.898 4.350 0.000 0.000 0.272 24 E C -0.236 176.330 176.600 -0.057 0.000 1.038 24 E CA -0.069 56.307 56.400 -0.039 0.000 0.863 24 E CB 1.299 30.975 29.700 -0.039 0.000 1.060 24 E HN 0.333 nan 8.360 nan 0.000 0.402 25 A N 1.189 123.969 122.820 -0.066 0.000 2.515 25 A HA 0.796 5.116 4.320 0.000 0.000 0.296 25 A C -1.369 176.147 177.584 -0.112 0.000 1.094 25 A CA -0.507 51.474 52.037 -0.094 0.000 0.718 25 A CB 1.770 20.716 19.000 -0.090 0.000 1.307 25 A HN 0.588 nan 8.150 nan 0.000 0.408 26 A N 0.243 122.969 122.820 -0.156 0.000 2.356 26 A HA 0.795 5.115 4.320 0.000 0.000 0.323 26 A C -1.057 176.399 177.584 -0.212 0.000 1.119 26 A CA -0.419 51.505 52.037 -0.189 0.000 0.790 26 A CB 0.968 19.818 19.000 -0.250 0.000 1.273 26 A HN 1.546 nan 8.150 nan 0.000 0.452 27 I N 1.727 122.178 120.570 -0.197 0.000 2.406 27 I HA 0.501 4.671 4.170 0.000 0.000 0.290 27 I C -0.875 175.115 176.117 -0.212 0.000 0.999 27 I CA -0.471 60.718 61.300 -0.185 0.000 1.124 27 I CB 1.776 39.698 38.000 -0.129 0.000 1.289 27 I HN 0.318 nan 8.210 nan 0.000 0.441 28 V N 7.443 127.227 119.914 -0.217 0.000 2.406 28 V HA 0.321 4.441 4.120 0.000 0.000 0.272 28 V C -0.505 175.564 176.094 -0.042 0.000 1.043 28 V CA -0.433 61.770 62.300 -0.162 0.000 0.915 28 V CB 0.750 32.484 31.823 -0.148 0.000 0.988 28 V HN 0.845 nan 8.190 nan 0.000 0.466 29 D N 4.916 125.304 120.400 -0.020 0.000 2.927 29 D HA -0.112 4.528 4.640 0.000 0.000 0.236 29 D C -2.078 174.155 176.300 -0.112 0.000 1.163 29 D CA 0.365 54.356 54.000 -0.014 0.000 0.801 29 D CB -0.421 40.448 40.800 0.114 0.000 0.975 29 D HN 0.529 nan 8.370 nan 0.000 0.413 30 P HA 0.066 nan 4.420 nan 0.000 0.220 30 P C 1.152 178.345 177.300 -0.179 0.000 1.806 30 P CA -0.303 62.713 63.100 -0.139 0.000 0.976 30 P CB 0.753 32.390 31.700 -0.106 0.000 1.952 31 V N 1.392 121.151 119.914 -0.258 0.000 2.594 31 V HA -0.141 3.979 4.120 0.000 0.000 0.253 31 V C 1.013 176.950 176.094 -0.262 0.000 1.069 31 V CA 1.824 63.903 62.300 -0.368 0.000 1.082 31 V CB -0.391 31.092 31.823 -0.567 0.000 0.680 31 V HN 0.347 nan 8.190 nan 0.000 0.469 32 Q N 0.369 120.061 119.800 -0.181 0.000 2.700 32 Q HA 0.268 4.609 4.340 0.000 0.000 0.249 32 Q C -1.851 174.100 176.000 -0.081 0.000 1.033 32 Q CA -1.735 54.002 55.803 -0.109 0.000 0.804 32 Q CB 1.521 30.203 28.738 -0.093 0.000 1.164 32 Q HN 0.381 nan 8.270 nan 0.000 0.500 33 P HA -0.222 nan 4.420 nan 0.000 0.216 33 P C 1.190 178.468 177.300 -0.037 0.000 1.150 33 P CA 1.102 64.170 63.100 -0.053 0.000 0.837 33 P CB 0.534 32.209 31.700 -0.041 0.000 0.786 34 Q N 0.451 120.235 119.800 -0.027 0.000 2.170 34 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 34 Q C 2.201 178.189 176.000 -0.020 0.000 0.976 34 Q CA 1.519 57.312 55.803 -0.018 0.000 0.858 34 Q CB -0.679 28.052 28.738 -0.011 0.000 0.907 34 Q HN 0.239 nan 8.270 nan 0.000 0.433 35 K N -0.708 119.676 120.400 -0.027 0.000 2.148 35 K HA -0.071 4.250 4.320 0.000 0.000 0.204 35 K C 1.906 178.490 176.600 -0.026 0.000 1.050 35 K CA 0.952 57.224 56.287 -0.026 0.000 0.942 35 K CB 0.172 32.650 32.500 -0.036 0.000 0.724 35 K HN 0.014 nan 8.250 nan 0.000 0.446 36 V N 0.161 120.051 119.914 -0.040 0.000 2.307 36 V HA -0.201 3.919 4.120 0.000 0.000 0.245 36 V C 2.157 178.236 176.094 -0.024 0.000 1.045 36 V CA 1.396 63.671 62.300 -0.042 0.000 1.024 36 V CB -0.074 31.713 31.823 -0.060 0.000 0.651 36 V HN 0.129 nan 8.190 nan 0.000 0.449 37 V N 0.224 120.125 119.914 -0.021 0.000 2.343 37 V HA -0.242 3.878 4.120 0.000 0.000 0.247 37 V C 2.279 178.372 176.094 -0.002 0.000 1.051 37 V CA 2.114 64.406 62.300 -0.012 0.000 1.036 37 V CB -0.687 31.127 31.823 -0.013 0.000 0.654 37 V HN 0.545 nan 8.190 nan 0.000 0.451 38 D N 0.560 120.959 120.400 -0.001 0.000 2.097 38 D HA -0.123 4.517 4.640 0.000 0.000 0.195 38 D C 2.240 178.554 176.300 0.023 0.000 0.989 38 D CA 1.709 55.711 54.000 0.004 0.000 0.827 38 D CB -0.388 40.412 40.800 -0.000 0.000 0.966 38 D HN 0.430 nan 8.370 nan 0.000 0.456 39 A N 0.896 123.739 122.820 0.038 0.000 1.933 39 A HA -0.036 4.284 4.320 0.000 0.000 0.218 39 A C 2.288 179.962 177.584 0.150 0.000 1.175 39 A CA 2.160 54.262 52.037 0.107 0.000 0.628 39 A CB -0.661 18.389 19.000 0.084 0.000 0.814 39 A HN 0.235 nan 8.150 nan 0.000 0.444 40 A N -0.100 122.758 122.820 0.064 0.000 1.898 40 A HA -0.146 4.174 4.320 0.000 0.000 0.216 40 A C 2.249 179.867 177.584 0.057 0.000 1.181 40 A CA 1.483 53.551 52.037 0.052 0.000 0.620 40 A CB -0.431 18.573 19.000 0.007 0.000 0.819 40 A HN 0.561 nan 8.150 nan 0.000 0.442 41 R N -0.418 120.100 120.500 0.031 0.000 2.073 41 R HA -0.119 4.221 4.340 0.000 0.000 0.234 41 R C 2.376 178.677 176.300 0.002 0.000 1.134 41 R CA 1.587 57.694 56.100 0.013 0.000 0.952 41 R CB -0.345 29.956 30.300 0.001 0.000 0.850 41 R HN 0.597 nan 8.270 nan 0.000 0.433 42 K N 0.268 120.661 120.400 -0.011 0.000 2.113 42 K HA -0.184 4.136 4.320 0.000 0.000 0.208 42 K C 1.393 177.875 176.600 -0.196 0.000 1.047 42 K CA 1.491 57.717 56.287 -0.102 0.000 0.928 42 K CB 0.005 32.429 32.500 -0.127 0.000 0.716 42 K HN 0.388 nan 8.250 nan 0.000 0.446 43 H N -1.160 117.903 119.070 -0.012 0.000 2.539 43 H HA 0.100 4.656 4.556 0.000 0.000 0.269 43 H C 0.638 175.959 175.328 -0.012 0.000 0.980 43 H CA 0.675 56.717 56.048 -0.011 0.000 1.152 43 H CB 0.636 30.390 29.762 -0.014 0.000 1.407 43 H HN 0.515 nan 8.280 nan 0.000 0.564 44 G N 2.017 110.855 108.800 0.063 0.000 2.323 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 44 G C 0.432 175.355 174.900 0.038 0.000 1.040 44 G CA 0.625 45.746 45.100 0.035 0.000 0.942 44 G HN 0.400 nan 8.290 nan 0.000 0.506 45 V N -3.942 115.998 119.914 0.043 0.000 3.019 45 V HA 0.871 4.991 4.120 0.000 0.000 0.317 45 V C 0.279 176.373 176.094 0.001 0.000 1.094 45 V CA -1.717 60.593 62.300 0.017 0.000 1.000 45 V CB 2.244 34.069 31.823 0.004 0.000 1.060 45 V HN 0.245 nan 8.190 nan 0.000 0.443 46 K N 2.433 122.826 120.400 -0.011 0.000 2.334 46 K HA 0.404 4.724 4.320 0.000 0.000 0.265 46 K C -1.202 175.382 176.600 -0.027 0.000 1.039 46 K CA -0.754 55.523 56.287 -0.016 0.000 0.920 46 K CB 1.254 33.746 32.500 -0.014 0.000 1.160 46 K HN 0.748 nan 8.250 nan 0.000 0.451 47 L N 4.988 126.194 121.223 -0.029 0.000 2.500 47 L HA 0.057 4.397 4.340 0.000 0.000 0.272 47 L C 1.180 178.029 176.870 -0.036 0.000 1.149 47 L CA 1.020 55.836 54.840 -0.041 0.000 0.897 47 L CB 0.748 42.783 42.059 -0.039 0.000 1.178 47 L HN 0.785 nan 8.230 nan 0.000 0.473 48 T N -1.293 113.236 114.554 -0.042 0.000 2.958 48 T HA 0.267 4.617 4.350 0.000 0.000 0.256 48 T C 0.563 175.248 174.700 -0.025 0.000 0.983 48 T CA 0.171 62.253 62.100 -0.030 0.000 0.924 48 T CB 0.173 69.023 68.868 -0.030 0.000 1.136 48 T HN 0.501 nan 8.240 nan 0.000 0.506 49 T N 1.572 116.100 114.554 -0.043 0.000 2.912 49 T HA 0.667 5.017 4.350 0.000 0.000 0.299 49 T C -1.267 173.397 174.700 -0.059 0.000 1.052 49 T CA -0.553 61.532 62.100 -0.025 0.000 0.996 49 T CB 2.482 71.312 68.868 -0.063 0.000 1.070 49 T HN 0.047 nan 8.240 nan 0.000 0.465 50 V N 3.640 123.546 119.914 -0.014 0.000 2.459 50 V HA 0.521 4.642 4.120 0.000 0.000 0.295 50 V C -0.610 175.434 176.094 -0.083 0.000 1.029 50 V CA -0.787 61.476 62.300 -0.061 0.000 0.874 50 V CB 1.454 33.257 31.823 -0.032 0.000 0.985 50 V HN 0.692 nan 8.190 nan 0.000 0.438 51 L N 4.576 125.646 121.223 -0.255 0.000 2.318 51 L HA 0.495 4.835 4.340 0.000 0.000 0.277 51 L C -0.053 176.648 176.870 -0.280 0.000 1.008 51 L CA -0.230 54.286 54.840 -0.540 0.000 0.846 51 L CB 1.702 43.100 42.059 -1.102 0.000 1.220 51 L HN 0.583 nan 8.230 nan 0.000 0.423 52 T N -0.359 114.193 114.554 -0.003 0.000 2.733 52 T HA 0.154 4.504 4.350 0.000 0.000 0.294 52 T C 1.333 176.218 174.700 0.308 0.000 0.956 52 T CA -0.434 61.748 62.100 0.137 0.000 0.987 52 T CB 1.473 70.410 68.868 0.114 0.000 0.920 52 T HN 0.737 nan 8.240 nan 0.000 0.470 53 T N -0.190 114.519 114.554 0.259 0.000 2.812 53 T HA -0.057 4.293 4.350 0.000 0.000 0.264 53 T C 0.768 175.365 174.700 -0.171 0.000 1.042 53 T CA 0.794 62.947 62.100 0.089 0.000 1.140 53 T CB -0.306 68.615 68.868 0.087 0.000 0.870 53 T HN 0.864 nan 8.240 nan 0.000 0.445 54 H N -0.717 118.220 119.070 -0.223 0.000 2.948 54 H HA 0.283 4.839 4.556 0.000 0.000 0.315 54 H C 0.615 175.950 175.328 0.012 0.000 1.360 54 H CA -0.272 55.685 56.048 -0.151 0.000 1.125 54 H CB 0.055 29.678 29.762 -0.231 0.000 1.844 54 H HN 0.243 nan 8.280 nan 0.000 0.529 55 H N 0.038 119.097 119.070 -0.018 0.000 2.547 55 H HA 0.064 4.620 4.556 0.000 0.000 0.272 55 H C -0.531 174.848 175.328 0.085 0.000 0.989 55 H CA 0.107 56.168 56.048 0.022 0.000 1.214 55 H CB -0.539 29.265 29.762 0.070 0.000 1.389 55 H HN 0.579 nan 8.280 nan 0.000 0.577 56 H N 0.114 118.800 119.070 -0.640 0.000 3.094 56 H HA -0.142 4.414 4.556 0.000 0.000 0.320 56 H C 0.481 175.785 175.328 -0.042 0.000 1.000 56 H CA 0.079 55.925 56.048 -0.338 0.000 1.413 56 H CB 0.529 30.217 29.762 -0.124 0.000 1.405 56 H HN 0.485 nan 8.280 nan 0.000 0.586 57 W N 4.797 126.125 121.300 0.047 0.000 2.325 57 W HA -0.273 4.387 4.660 0.000 0.000 0.299 57 W C 1.921 178.446 176.519 0.011 0.000 1.215 57 W CA 1.847 59.211 57.345 0.031 0.000 1.244 57 W CB -0.068 29.402 29.460 0.017 0.000 1.140 57 W HN 0.774 nan 8.180 nan 0.000 0.523 58 D N -2.053 118.320 120.400 -0.046 0.000 2.384 58 D HA -0.233 4.408 4.640 0.000 0.000 0.222 58 D C 1.506 177.416 176.300 -0.650 0.000 0.976 58 D CA 1.579 55.331 54.000 -0.413 0.000 0.915 58 D CB -0.948 39.825 40.800 -0.045 0.000 0.896 58 D HN 0.441 nan 8.370 nan 0.000 0.523 59 H N -0.222 118.678 119.070 -0.284 0.000 2.426 59 H HA 0.382 4.938 4.556 0.000 0.000 0.286 59 H C 1.544 176.730 175.328 -0.237 0.000 0.990 59 H CA 0.751 56.655 56.048 -0.240 0.000 1.237 59 H CB 0.544 30.149 29.762 -0.261 0.000 1.466 59 H HN 0.251 nan 8.280 nan 0.000 0.525 60 A N 0.846 123.598 122.820 -0.113 0.000 2.303 60 A HA 0.234 4.554 4.320 0.000 0.000 0.217 60 A C 2.302 179.803 177.584 -0.138 0.000 1.205 60 A CA 0.679 52.667 52.037 -0.082 0.000 0.875 60 A CB -0.344 18.665 19.000 0.015 0.000 0.910 60 A HN 0.355 nan 8.150 nan 0.000 0.501 61 G N -0.134 108.454 108.800 -0.353 0.000 2.535 61 G HA2 0.074 4.034 3.960 0.000 0.000 0.218 61 G HA3 0.074 4.034 3.960 0.000 0.000 0.218 61 G C 1.144 175.920 174.900 -0.206 0.000 1.122 61 G CA 1.145 46.004 45.100 -0.402 0.000 0.769 61 G HN 0.654 nan 8.290 nan 0.000 0.549 62 G N -0.097 108.568 108.800 -0.226 0.000 3.126 62 G HA2 0.026 3.986 3.960 0.000 0.000 0.224 62 G HA3 0.026 3.986 3.960 0.000 0.000 0.224 62 G C 1.376 176.238 174.900 -0.065 0.000 1.142 62 G CA 0.160 45.186 45.100 -0.124 0.000 0.759 62 G HN 0.247 nan 8.290 nan 0.000 0.550 63 N N 1.617 120.285 118.700 -0.053 0.000 2.069 63 N HA -0.105 4.635 4.740 0.000 0.000 0.191 63 N C 2.074 177.581 175.510 -0.006 0.000 1.031 63 N CA 1.116 54.151 53.050 -0.025 0.000 0.852 63 N CB -0.136 38.346 38.487 -0.008 0.000 1.018 63 N HN 0.275 nan 8.380 nan 0.000 0.423 64 E N 0.898 121.106 120.200 0.013 0.000 2.049 64 E HA -0.227 4.124 4.350 0.000 0.000 0.198 64 E C 1.901 178.509 176.600 0.013 0.000 1.007 64 E CA 1.036 57.448 56.400 0.020 0.000 0.809 64 E CB -0.240 29.483 29.700 0.038 0.000 0.749 64 E HN 0.486 nan 8.360 nan 0.000 0.450 65 K N 0.786 121.194 120.400 0.013 0.000 2.026 65 K HA -0.155 4.165 4.320 0.000 0.000 0.208 65 K C 2.322 178.920 176.600 -0.004 0.000 1.048 65 K CA 0.868 57.160 56.287 0.008 0.000 0.929 65 K CB -0.227 32.281 32.500 0.013 0.000 0.713 65 K HN -0.003 nan 8.250 nan 0.000 0.439 66 L N 1.144 122.358 121.223 -0.015 0.000 2.079 66 L HA -0.139 4.201 4.340 0.000 0.000 0.210 66 L C 1.940 178.802 176.870 -0.015 0.000 1.081 66 L CA 1.394 56.221 54.840 -0.021 0.000 0.752 66 L CB -0.279 41.760 42.059 -0.035 0.000 0.896 66 L HN 0.053 nan 8.230 nan 0.000 0.433 67 V N -0.837 119.071 119.914 -0.010 0.000 2.809 67 V HA -0.215 3.906 4.120 0.000 0.000 0.256 67 V C 2.315 178.408 176.094 -0.003 0.000 1.080 67 V CA 1.547 63.844 62.300 -0.006 0.000 1.102 67 V CB -0.617 31.204 31.823 -0.003 0.000 0.705 67 V HN 0.470 nan 8.190 nan 0.000 0.475 68 K N -0.565 119.835 120.400 -0.001 0.000 2.314 68 K HA 0.172 4.492 4.320 0.000 0.000 0.198 68 K C 1.846 178.445 176.600 -0.001 0.000 1.045 68 K CA 0.538 56.826 56.287 0.001 0.000 0.988 68 K CB 0.121 32.623 32.500 0.004 0.000 0.783 68 K HN 0.359 nan 8.250 nan 0.000 0.484 69 L N 0.560 121.781 121.223 -0.004 0.000 2.202 69 L HA 0.026 4.366 4.340 0.000 0.000 0.205 69 L C 0.337 177.203 176.870 -0.007 0.000 1.083 69 L CA 0.699 55.536 54.840 -0.006 0.000 0.790 69 L CB 0.261 42.315 42.059 -0.009 0.000 0.942 69 L HN 0.051 nan 8.230 nan 0.000 0.452 70 E N 0.357 120.551 120.200 -0.009 0.000 2.191 70 E HA 0.339 4.689 4.350 0.000 0.000 0.263 70 E C -0.905 175.690 176.600 -0.007 0.000 0.881 70 E CA -0.166 56.228 56.400 -0.009 0.000 0.757 70 E CB 2.076 31.767 29.700 -0.014 0.000 1.147 70 E HN -0.046 nan 8.360 nan 0.000 0.414 71 S N 0.129 115.826 115.700 -0.005 0.000 2.632 71 S HA 0.571 5.041 4.470 0.000 0.000 0.271 71 S C 1.181 175.780 174.600 -0.002 0.000 1.260 71 S CA 0.073 58.271 58.200 -0.002 0.000 1.010 71 S CB 1.303 64.502 63.200 -0.001 0.000 0.965 71 S HN 0.813 nan 8.310 nan 0.000 0.534 72 G N -0.270 108.530 108.800 0.001 0.000 2.199 72 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 72 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 72 G C -0.142 174.761 174.900 0.004 0.000 0.982 72 G CA -0.303 44.799 45.100 0.004 0.000 0.632 72 G HN 0.501 nan 8.290 nan 0.000 0.529 73 L N 1.177 122.400 121.223 -0.000 0.000 2.455 73 L HA 0.409 4.749 4.340 0.000 0.000 0.272 73 L C 0.824 177.695 176.870 0.002 0.000 1.174 73 L CA 0.591 55.429 54.840 -0.004 0.000 0.869 73 L CB 0.762 42.815 42.059 -0.009 0.000 1.130 73 L HN 0.199 nan 8.230 nan 0.000 0.474 74 K N 2.859 123.256 120.400 -0.006 0.000 2.253 74 K HA 0.443 4.763 4.320 0.000 0.000 0.277 74 K C -1.002 175.568 176.600 -0.050 0.000 1.053 74 K CA -0.541 55.714 56.287 -0.054 0.000 0.892 74 K CB 1.327 33.718 32.500 -0.182 0.000 1.102 74 K HN 0.260 nan 8.250 nan 0.000 0.469 75 V N 5.069 124.946 119.914 -0.062 0.000 2.318 75 V HA 0.197 4.317 4.120 0.000 0.000 0.271 75 V C -0.664 175.380 176.094 -0.082 0.000 1.030 75 V CA -0.768 61.515 62.300 -0.027 0.000 0.844 75 V CB -0.408 31.412 31.823 -0.006 0.000 1.015 75 V HN 0.569 nan 8.190 nan 0.000 0.460 76 Y N 2.659 122.971 120.300 0.020 0.000 2.335 76 Y HA 0.797 5.347 4.550 0.000 0.000 0.323 76 Y C 0.876 176.849 175.900 0.123 0.000 1.224 76 Y CA 0.260 58.408 58.100 0.079 0.000 1.241 76 Y CB 2.103 40.585 38.460 0.037 0.000 1.235 76 Y HN 0.765 nan 8.280 nan 0.000 0.492 77 G N -0.530 108.467 108.800 0.328 0.000 2.387 77 G HA2 0.409 4.369 3.960 0.000 0.000 0.294 77 G HA3 0.409 4.369 3.960 0.000 0.000 0.294 77 G C -0.514 174.509 174.900 0.205 0.000 1.509 77 G CA -0.274 44.987 45.100 0.269 0.000 0.806 77 G HN 0.820 nan 8.290 nan 0.000 0.546 78 G N -0.601 108.293 108.800 0.156 0.000 3.899 78 G HA2 0.477 4.437 3.960 0.000 0.000 0.293 78 G HA3 0.477 4.437 3.960 0.000 0.000 0.293 78 G C -0.450 174.500 174.900 0.083 0.000 1.054 78 G CA 0.222 45.389 45.100 0.111 0.000 0.846 78 G HN 0.554 nan 8.290 nan 0.000 0.525 79 D N -0.029 120.421 120.400 0.084 0.000 2.890 79 D HA 0.124 4.764 4.640 0.000 0.000 0.233 79 D C -0.198 176.125 176.300 0.040 0.000 1.306 79 D CA -0.417 53.615 54.000 0.054 0.000 0.929 79 D CB 1.905 42.750 40.800 0.074 0.000 1.512 79 D HN -0.118 nan 8.370 nan 0.000 0.568 80 D N 2.122 122.530 120.400 0.013 0.000 2.351 80 D HA -0.093 4.548 4.640 0.000 0.000 0.216 80 D C 1.395 177.699 176.300 0.007 0.000 0.968 80 D CA 0.608 54.613 54.000 0.008 0.000 0.899 80 D CB 0.303 41.102 40.800 -0.003 0.000 0.907 80 D HN 0.379 nan 8.370 nan 0.000 0.514 81 R N -0.057 120.436 120.500 -0.012 0.000 2.299 81 R HA 0.182 4.522 4.340 0.000 0.000 0.197 81 R C 0.718 177.079 176.300 0.102 0.000 0.971 81 R CA -0.042 56.060 56.100 0.004 0.000 1.030 81 R CB 0.327 30.537 30.300 -0.149 0.000 0.932 81 R HN 0.149 nan 8.270 nan 0.000 0.477 82 I N 1.568 122.201 120.570 0.105 0.000 2.452 82 I HA 0.032 4.202 4.170 0.000 0.000 0.287 82 I C 1.127 177.294 176.117 0.082 0.000 1.079 82 I CA -0.196 61.175 61.300 0.118 0.000 1.387 82 I CB 0.987 39.052 38.000 0.107 0.000 1.404 82 I HN 0.100 nan 8.210 nan 0.000 0.522 83 G N 4.439 113.290 108.800 0.085 0.000 2.554 83 G HA2 0.300 4.260 3.960 0.000 0.000 0.238 83 G HA3 0.300 4.260 3.960 0.000 0.000 0.238 83 G C 0.889 175.813 174.900 0.040 0.000 1.259 83 G CA 0.184 45.321 45.100 0.063 0.000 0.843 83 G HN 1.152 nan 8.290 nan 0.000 0.582 84 A N -0.004 122.833 122.820 0.028 0.000 2.799 84 A HA -0.202 4.118 4.320 0.000 0.000 0.274 84 A C 0.875 178.463 177.584 0.006 0.000 1.393 84 A CA 1.157 53.202 52.037 0.014 0.000 0.909 84 A CB -2.039 16.968 19.000 0.011 0.000 1.012 84 A HN 1.731 nan 8.150 nan 0.000 0.653 85 L N 0.731 121.961 121.223 0.010 0.000 2.540 85 L HA 0.367 4.707 4.340 0.000 0.000 0.276 85 L C 1.564 178.415 176.870 -0.031 0.000 1.212 85 L CA 1.939 56.780 54.840 0.001 0.000 0.893 85 L CB 0.628 42.697 42.059 0.017 0.000 1.138 85 L HN 0.733 nan 8.230 nan 0.000 0.491 86 T N -0.145 114.379 114.554 -0.050 0.000 2.987 86 T HA 0.218 4.568 4.350 0.000 0.000 0.248 86 T C 0.336 174.873 174.700 -0.271 0.000 0.997 86 T CA 0.107 62.145 62.100 -0.103 0.000 1.013 86 T CB -0.154 68.708 68.868 -0.010 0.000 1.077 86 T HN 0.595 nan 8.240 nan 0.000 0.483 87 H N 1.452 120.341 119.070 -0.301 0.000 2.786 87 H HA 0.615 5.171 4.556 0.000 0.000 0.284 87 H C -0.729 174.507 175.328 -0.153 0.000 1.104 87 H CA -0.906 54.933 56.048 -0.347 0.000 1.339 87 H CB 1.191 30.404 29.762 -0.916 0.000 1.427 87 H HN 0.130 nan 8.280 nan 0.000 0.497 88 K N 3.290 123.694 120.400 0.006 0.000 2.383 88 K HA 0.256 4.576 4.320 0.000 0.000 0.286 88 K C -0.684 175.994 176.600 0.129 0.000 1.051 88 K CA -0.292 56.035 56.287 0.067 0.000 0.974 88 K CB -0.069 32.449 32.500 0.030 0.000 0.968 88 K HN 0.523 nan 8.250 nan 0.000 0.475 89 I N 0.698 121.380 120.570 0.187 0.000 3.067 89 I HA 0.684 4.854 4.170 0.000 0.000 0.312 89 I C -0.037 176.166 176.117 0.142 0.000 1.073 89 I CA -0.635 60.787 61.300 0.204 0.000 1.016 89 I CB 1.819 40.009 38.000 0.316 0.000 1.227 89 I HN 0.723 nan 8.210 nan 0.000 0.456 90 T N -2.079 112.548 114.554 0.122 0.000 2.716 90 T HA 0.447 4.798 4.350 0.000 0.000 0.286 90 T C -0.440 174.329 174.700 0.115 0.000 1.052 90 T CA -0.603 61.561 62.100 0.107 0.000 1.024 90 T CB 0.325 69.249 68.868 0.094 0.000 1.349 90 T HN 0.869 nan 8.240 nan 0.000 0.525 91 H N 0.768 119.847 119.070 0.015 0.000 3.125 91 H HA 0.217 4.773 4.556 0.000 0.000 0.310 91 H C 1.123 176.458 175.328 0.011 0.000 0.980 91 H CA 0.640 56.688 56.048 0.001 0.000 1.422 91 H CB -0.603 29.155 29.762 -0.006 0.000 1.432 91 H HN 0.726 nan 8.280 nan 0.000 0.577 92 L N 2.213 123.207 121.223 -0.382 0.000 4.937 92 L HA -0.321 4.019 4.340 0.000 0.000 0.422 92 L C 0.261 177.080 176.870 -0.085 0.000 1.059 92 L CA 0.693 55.364 54.840 -0.282 0.000 1.111 92 L CB -2.079 39.803 42.059 -0.295 0.000 2.033 92 L HN 0.481 nan 8.230 nan 0.000 0.708 93 S N 0.397 116.088 115.700 -0.016 0.000 2.568 93 S HA 0.413 4.883 4.470 0.000 0.000 0.282 93 S C 0.670 175.289 174.600 0.031 0.000 1.338 93 S CA 0.470 58.694 58.200 0.040 0.000 1.045 93 S CB 1.266 64.527 63.200 0.102 0.000 0.873 93 S HN 0.414 nan 8.310 nan 0.000 0.516 94 T N 0.249 114.823 114.554 0.033 0.000 2.907 94 T HA 0.791 5.142 4.350 0.000 0.000 0.292 94 T C -0.655 174.038 174.700 -0.013 0.000 1.043 94 T CA -0.999 61.108 62.100 0.011 0.000 1.003 94 T CB 0.873 69.749 68.868 0.013 0.000 1.084 94 T HN 0.625 nan 8.240 nan 0.000 0.483 95 L N -1.141 120.038 121.223 -0.074 0.000 2.630 95 L HA 0.779 5.119 4.340 0.000 0.000 0.258 95 L C -1.306 175.495 176.870 -0.116 0.000 1.072 95 L CA -1.246 53.517 54.840 -0.129 0.000 0.885 95 L CB 1.981 43.818 42.059 -0.370 0.000 1.502 95 L HN 0.626 nan 8.230 nan 0.000 0.406 96 Q N 0.542 120.278 119.800 -0.107 0.000 2.375 96 Q HA 0.655 4.995 4.340 0.000 0.000 0.271 96 Q C -1.542 174.398 176.000 -0.101 0.000 1.074 96 Q CA -0.920 54.832 55.803 -0.085 0.000 0.808 96 Q CB 3.396 32.105 28.738 -0.048 0.000 1.327 96 Q HN 0.591 nan 8.270 nan 0.000 0.441 97 V N 2.329 122.184 119.914 -0.098 0.000 2.266 97 V HA 0.417 4.537 4.120 0.000 0.000 0.271 97 V C 0.760 176.812 176.094 -0.070 0.000 1.032 97 V CA 0.369 62.611 62.300 -0.097 0.000 0.806 97 V CB 0.177 31.924 31.823 -0.126 0.000 1.052 97 V HN 1.089 nan 8.190 nan 0.000 0.449 98 G N 4.800 113.568 108.800 -0.053 0.000 2.596 98 G HA2 -0.357 3.603 3.960 0.000 0.000 0.304 98 G HA3 -0.357 3.603 3.960 0.000 0.000 0.304 98 G C 1.260 176.138 174.900 -0.036 0.000 1.189 98 G CA 0.996 46.072 45.100 -0.039 0.000 0.986 98 G HN 1.374 nan 8.290 nan 0.000 0.548 99 S N 0.355 116.035 115.700 -0.034 0.000 2.527 99 S HA 0.412 4.882 4.470 0.000 0.000 0.222 99 S C 1.265 175.843 174.600 -0.037 0.000 0.985 99 S CA 0.808 58.990 58.200 -0.030 0.000 0.921 99 S CB -0.197 62.988 63.200 -0.024 0.000 0.772 99 S HN 0.727 nan 8.310 nan 0.000 0.529 100 L N 2.608 123.801 121.223 -0.049 0.000 2.397 100 L HA 0.373 4.713 4.340 0.000 0.000 0.271 100 L C 0.306 177.138 176.870 -0.062 0.000 1.148 100 L CA -0.524 54.280 54.840 -0.060 0.000 0.825 100 L CB 0.143 42.158 42.059 -0.073 0.000 1.117 100 L HN 0.166 nan 8.230 nan 0.000 0.456 101 N N 1.868 120.531 118.700 -0.061 0.000 2.419 101 N HA 0.404 5.144 4.740 0.000 0.000 0.277 101 N C -1.231 174.248 175.510 -0.052 0.000 1.006 101 N CA -0.328 52.694 53.050 -0.047 0.000 0.923 101 N CB 1.650 40.124 38.487 -0.022 0.000 1.140 101 N HN 0.234 nan 8.380 nan 0.000 0.488 102 V N 3.469 123.360 119.914 -0.037 0.000 2.448 102 V HA 0.400 4.520 4.120 0.000 0.000 0.295 102 V C 0.055 176.183 176.094 0.058 0.000 1.025 102 V CA -0.883 61.418 62.300 0.002 0.000 0.859 102 V CB 1.502 33.295 31.823 -0.050 0.000 0.988 102 V HN 0.558 nan 8.190 nan 0.000 0.431 103 K N 3.701 124.189 120.400 0.148 0.000 2.358 103 K HA 0.526 4.846 4.320 0.000 0.000 0.260 103 K C -1.044 175.635 176.600 0.131 0.000 0.956 103 K CA -0.427 55.944 56.287 0.140 0.000 0.834 103 K CB 1.271 33.890 32.500 0.200 0.000 1.102 103 K HN 0.755 nan 8.250 nan 0.000 0.431 104 C N 5.472 124.803 119.300 0.052 0.000 2.415 104 C HA 0.385 4.846 4.460 0.000 0.000 0.369 104 C C -0.112 174.851 174.990 -0.045 0.000 1.279 104 C CA -0.740 58.257 59.018 -0.034 0.000 1.886 104 C CB -0.927 26.817 27.740 0.006 0.000 2.468 104 C HN 0.654 nan 8.230 nan 0.000 0.553 105 L N 3.854 125.052 121.223 -0.041 0.000 2.319 105 L HA 0.526 4.866 4.340 0.000 0.000 0.281 105 L C 0.500 177.448 176.870 0.131 0.000 1.005 105 L CA -0.198 54.708 54.840 0.109 0.000 0.828 105 L CB 0.951 43.052 42.059 0.070 0.000 1.227 105 L HN 0.760 nan 8.230 nan 0.000 0.415 106 A N 1.945 124.947 122.820 0.304 0.000 2.409 106 A HA 0.518 4.838 4.320 0.000 0.000 0.267 106 A C 0.586 178.139 177.584 -0.052 0.000 1.127 106 A CA -0.108 51.966 52.037 0.062 0.000 0.795 106 A CB 0.003 19.011 19.000 0.013 0.000 1.061 106 A HN 0.731 nan 8.150 nan 0.000 0.502 107 T N 1.255 115.795 114.554 -0.023 0.000 3.504 107 T HA 0.461 4.811 4.350 0.000 0.000 0.286 107 T C -2.759 171.887 174.700 -0.090 0.000 1.530 107 T CA -1.460 60.587 62.100 -0.089 0.000 1.652 107 T CB 0.440 69.237 68.868 -0.117 0.000 0.895 107 T HN 0.451 nan 8.240 nan 0.000 0.674 108 P HA 0.318 nan 4.420 nan 0.000 0.268 108 P C 0.193 177.430 177.300 -0.105 0.000 1.204 108 P CA -0.098 62.972 63.100 -0.049 0.000 0.768 108 P CB 1.421 33.093 31.700 -0.048 0.000 0.842 109 C N 2.672 121.924 119.300 -0.081 0.000 3.755 109 C HA -0.102 4.358 4.460 0.000 0.000 0.238 109 C C 2.145 177.133 174.990 -0.003 0.000 2.229 109 C CA 0.987 59.926 59.018 -0.131 0.000 1.433 109 C CB -1.288 26.257 27.740 -0.325 0.000 1.470 109 C HN 0.695 nan 8.230 nan 0.000 0.589 110 H N 2.130 121.149 119.070 -0.084 0.000 2.321 110 H HA 0.024 4.580 4.556 0.000 0.000 0.295 110 H C 0.804 176.238 175.328 0.177 0.000 1.102 110 H CA 2.989 59.070 56.048 0.055 0.000 1.266 110 H CB -0.054 29.647 29.762 -0.100 0.000 1.363 110 H HN 0.809 nan 8.280 nan 0.000 0.492 111 T N -3.256 111.354 114.554 0.093 0.000 2.896 111 T HA 0.358 4.708 4.350 0.000 0.000 0.297 111 T C 1.123 175.888 174.700 0.109 0.000 1.108 111 T CA -0.309 61.855 62.100 0.106 0.000 1.004 111 T CB 1.549 70.508 68.868 0.151 0.000 1.159 111 T HN 0.260 nan 8.240 nan 0.000 0.499 112 S N 0.306 116.059 115.700 0.089 0.000 2.481 112 S HA 0.149 4.620 4.470 0.000 0.000 0.231 112 S C 1.783 176.419 174.600 0.061 0.000 0.996 112 S CA 0.572 58.802 58.200 0.051 0.000 0.942 112 S CB -0.549 62.669 63.200 0.030 0.000 0.768 112 S HN 1.166 nan 8.310 nan 0.000 0.520 113 G N 0.402 109.259 108.800 0.095 0.000 3.337 113 G HA2 0.125 4.086 3.960 0.000 0.000 0.246 113 G HA3 0.125 4.086 3.960 0.000 0.000 0.246 113 G C 0.102 175.072 174.900 0.117 0.000 1.131 113 G CA -0.470 44.686 45.100 0.093 0.000 0.773 113 G HN 0.513 nan 8.290 nan 0.000 0.544 114 H N 1.059 120.156 119.070 0.045 0.000 2.886 114 H HA 0.176 4.732 4.556 0.000 0.000 0.329 114 H C -0.525 174.789 175.328 -0.024 0.000 1.044 114 H CA 0.370 56.428 56.048 0.016 0.000 1.456 114 H CB 0.748 30.466 29.762 -0.073 0.000 1.464 114 H HN -0.092 nan 8.280 nan 0.000 0.573 115 I N 5.273 125.788 120.570 -0.092 0.000 2.465 115 I HA 0.094 4.264 4.170 0.000 0.000 0.291 115 I C 0.089 176.077 176.117 -0.216 0.000 1.014 115 I CA -0.501 60.709 61.300 -0.150 0.000 1.093 115 I CB 1.372 39.172 38.000 -0.333 0.000 1.267 115 I HN 0.504 nan 8.210 nan 0.000 0.431 116 C N 5.849 125.064 119.300 -0.142 0.000 2.358 116 C HA 0.523 4.983 4.460 0.000 0.000 0.342 116 C C -0.282 174.576 174.990 -0.220 0.000 1.234 116 C CA -0.592 58.397 59.018 -0.048 0.000 1.969 116 C CB 0.481 28.265 27.740 0.075 0.000 2.346 116 C HN 0.518 nan 8.230 nan 0.000 0.525 117 Y N 1.543 121.996 120.300 0.254 0.000 2.342 117 Y HA 0.441 4.991 4.550 0.000 0.000 0.338 117 Y C -0.084 176.012 175.900 0.327 0.000 0.965 117 Y CA -0.578 57.672 58.100 0.249 0.000 1.159 117 Y CB 0.553 39.128 38.460 0.192 0.000 1.157 117 Y HN 0.642 nan 8.280 nan 0.000 0.486 118 F N 4.746 124.815 119.950 0.197 0.000 2.371 118 F HA 0.617 5.144 4.527 0.000 0.000 0.363 118 F C -0.935 174.947 175.800 0.137 0.000 1.122 118 F CA -1.149 56.925 58.000 0.124 0.000 1.129 118 F CB 0.355 39.385 39.000 0.049 0.000 1.173 118 F HN 0.165 nan 8.300 nan 0.000 0.489 119 V N 5.865 125.583 119.914 -0.326 0.000 2.417 119 V HA 0.650 4.771 4.120 0.000 0.000 0.291 119 V C -0.461 175.343 176.094 -0.483 0.000 1.024 119 V CA -0.418 61.727 62.300 -0.258 0.000 0.861 119 V CB 1.327 33.170 31.823 0.034 0.000 0.985 119 V HN 0.871 nan 8.190 nan 0.000 0.436 120 S N 3.222 118.704 115.700 -0.364 0.000 2.618 120 S HA 0.704 5.174 4.470 0.000 0.000 0.277 120 S C -0.975 173.547 174.600 -0.130 0.000 1.138 120 S CA -1.037 56.994 58.200 -0.283 0.000 0.844 120 S CB 2.206 65.232 63.200 -0.289 0.000 1.127 120 S HN 0.653 nan 8.310 nan 0.000 0.474 121 K N 1.536 121.884 120.400 -0.087 0.000 2.347 121 K HA 0.475 4.795 4.320 0.000 0.000 0.262 121 K C -2.822 173.761 176.600 -0.029 0.000 1.052 121 K CA -2.126 54.132 56.287 -0.049 0.000 0.946 121 K CB 0.436 32.913 32.500 -0.038 0.000 1.220 121 K HN 0.346 nan 8.250 nan 0.000 0.450 122 P HA 0.026 nan 4.420 nan 0.000 0.263 122 P C 0.543 177.841 177.300 -0.003 0.000 1.195 122 P CA 0.781 63.878 63.100 -0.005 0.000 0.762 122 P CB 0.897 32.595 31.700 -0.003 0.000 0.799 123 G N 2.298 111.099 108.800 0.002 0.000 2.304 123 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 123 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 123 G C 0.720 175.620 174.900 0.001 0.000 1.014 123 G CA -0.027 45.074 45.100 0.002 0.000 0.619 123 G HN 0.896 nan 8.290 nan 0.000 0.525 124 G N -0.024 108.773 108.800 -0.004 0.000 2.732 124 G HA2 0.490 4.450 3.960 0.000 0.000 0.244 124 G HA3 0.490 4.450 3.960 0.000 0.000 0.244 124 G C 1.048 175.947 174.900 -0.001 0.000 1.226 124 G CA 1.092 46.189 45.100 -0.005 0.000 0.860 124 G HN 1.442 nan 8.290 nan 0.000 0.583 125 S N -1.297 114.403 115.700 -0.000 0.000 2.603 125 S HA 0.200 4.670 4.470 0.000 0.000 0.232 125 S C 0.263 174.864 174.600 0.003 0.000 1.016 125 S CA -0.374 57.827 58.200 0.003 0.000 0.976 125 S CB 0.268 63.470 63.200 0.003 0.000 0.921 125 S HN 0.680 nan 8.310 nan 0.000 0.516 126 E N 3.227 123.426 120.200 -0.001 0.000 2.313 126 E HA 0.446 4.796 4.350 0.000 0.000 0.272 126 E C -2.696 173.902 176.600 -0.003 0.000 1.038 126 E CA -2.213 54.187 56.400 -0.001 0.000 0.863 126 E CB -0.030 29.669 29.700 -0.003 0.000 1.060 126 E HN 0.165 nan 8.360 nan 0.000 0.402 127 P HA 0.102 nan 4.420 nan 0.000 0.271 127 P C -2.386 174.903 177.300 -0.018 0.000 1.218 127 P CA -1.125 61.977 63.100 0.003 0.000 0.780 127 P CB -0.181 31.522 31.700 0.004 0.000 0.901 128 P HA 0.378 nan 4.420 nan 0.000 0.279 128 P C -1.187 176.046 177.300 -0.112 0.000 1.282 128 P CA -0.375 62.632 63.100 -0.156 0.000 0.788 128 P CB 0.709 32.234 31.700 -0.291 0.000 1.139 129 A N -0.526 122.169 122.820 -0.209 0.000 2.435 129 A HA 0.619 4.939 4.320 0.000 0.000 0.304 129 A C -1.376 176.078 177.584 -0.216 0.000 1.064 129 A CA -0.754 51.187 52.037 -0.161 0.000 0.727 129 A CB 1.760 20.686 19.000 -0.123 0.000 1.284 129 A HN 0.359 nan 8.150 nan 0.000 0.415 130 V N 2.303 122.053 119.914 -0.273 0.000 2.577 130 V HA 0.686 4.806 4.120 0.000 0.000 0.303 130 V C -1.813 174.051 176.094 -0.384 0.000 1.042 130 V CA -0.623 61.605 62.300 -0.119 0.000 0.872 130 V CB 1.173 33.073 31.823 0.128 0.000 0.998 130 V HN 0.690 nan 8.190 nan 0.000 0.423 131 F N 4.775 124.826 119.950 0.168 0.000 2.334 131 F HA 0.379 4.906 4.527 0.000 0.000 0.367 131 F C 1.476 177.399 175.800 0.205 0.000 1.115 131 F CA -0.203 57.890 58.000 0.156 0.000 1.116 131 F CB 1.766 40.868 39.000 0.170 0.000 1.230 131 F HN 0.626 nan 8.300 nan 0.000 0.484 132 T N -0.364 114.335 114.554 0.243 0.000 3.069 132 T HA 0.413 4.763 4.350 0.000 0.000 0.252 132 T C 1.450 176.282 174.700 0.220 0.000 1.053 132 T CA 0.140 62.339 62.100 0.165 0.000 0.964 132 T CB -0.323 68.550 68.868 0.007 0.000 1.005 132 T HN 0.828 nan 8.240 nan 0.000 0.532 133 G N 2.529 111.550 108.800 0.369 0.000 2.672 133 G HA2 -0.340 3.620 3.960 0.000 0.000 0.324 133 G HA3 -0.340 3.620 3.960 0.000 0.000 0.324 133 G C 0.115 175.126 174.900 0.185 0.000 1.286 133 G CA 0.710 46.048 45.100 0.398 0.000 1.004 133 G HN 0.508 nan 8.290 nan 0.000 0.548 134 D N 0.353 120.739 120.400 -0.023 0.000 2.463 134 D HA 0.394 5.034 4.640 0.000 0.000 0.224 134 D C 1.899 177.588 176.300 -1.018 0.000 1.174 134 D CA 0.837 54.504 54.000 -0.554 0.000 0.829 134 D CB 0.309 40.797 40.800 -0.520 0.000 0.993 134 D HN 0.316 nan 8.370 nan 0.000 0.497 135 T N 0.126 114.133 114.554 -0.912 0.000 2.818 135 T HA 0.090 4.440 4.350 0.000 0.000 0.246 135 T C 0.469 174.791 174.700 -0.631 0.000 1.036 135 T CA 0.202 61.835 62.100 -0.778 0.000 1.160 135 T CB 0.293 68.712 68.868 -0.749 0.000 0.869 135 T HN 0.022 nan 8.240 nan 0.000 0.419 136 L N 1.699 122.613 121.223 -0.515 0.000 2.313 136 L HA 0.607 4.947 4.340 0.000 0.000 0.283 136 L C -1.518 175.165 176.870 -0.312 0.000 1.013 136 L CA -0.848 53.788 54.840 -0.341 0.000 0.816 136 L CB 0.437 42.387 42.059 -0.181 0.000 1.236 136 L HN -0.016 nan 8.230 nan 0.000 0.419 137 F N 3.365 123.372 119.950 0.094 0.000 2.572 137 F HA 0.548 5.076 4.527 0.000 0.000 0.342 137 F C 0.194 176.101 175.800 0.178 0.000 1.064 137 F CA -1.000 57.101 58.000 0.168 0.000 1.008 137 F CB 1.207 40.352 39.000 0.243 0.000 1.303 137 F HN 0.052 nan 8.300 nan 0.000 0.492 138 V N 2.135 122.307 119.914 0.430 0.000 2.450 138 V HA 0.317 4.438 4.120 0.000 0.000 0.281 138 V C 0.647 176.964 176.094 0.372 0.000 1.019 138 V CA 0.367 62.875 62.300 0.347 0.000 1.062 138 V CB -0.206 31.795 31.823 0.295 0.000 0.979 138 V HN 1.021 nan 8.190 nan 0.000 0.477 139 A N 3.510 126.600 122.820 0.451 0.000 2.861 139 A HA -0.094 4.226 4.320 0.000 0.000 0.261 139 A C 0.931 178.765 177.584 0.418 0.000 1.351 139 A CA 1.198 53.492 52.037 0.429 0.000 0.904 139 A CB -1.617 17.529 19.000 0.242 0.000 1.076 139 A HN 1.815 nan 8.150 nan 0.000 0.729 140 G N -2.914 106.171 108.800 0.475 0.000 2.815 140 G HA2 0.777 4.737 3.960 0.000 0.000 0.305 140 G HA3 0.777 4.737 3.960 0.000 0.000 0.305 140 G C -0.308 174.825 174.900 0.389 0.000 1.277 140 G CA 0.278 45.734 45.100 0.592 0.000 0.795 140 G HN 2.376 nan 8.290 nan 0.000 0.528 141 C N -1.695 117.691 119.300 0.144 0.000 3.311 141 C HA 0.896 5.356 4.460 0.000 0.000 0.325 141 C C 0.628 175.543 174.990 -0.126 0.000 1.352 141 C CA -0.008 58.870 59.018 -0.234 0.000 1.308 141 C CB 1.197 28.648 27.740 -0.483 0.000 1.619 141 C HN 1.609 nan 8.230 nan 0.000 0.469 142 G N 1.191 109.829 108.800 -0.270 0.000 2.539 142 G HA2 0.482 4.442 3.960 0.000 0.000 0.258 142 G HA3 0.482 4.442 3.960 0.000 0.000 0.258 142 G C -0.416 174.542 174.900 0.096 0.000 1.202 142 G CA -0.496 44.609 45.100 0.008 0.000 0.851 142 G HN 1.022 nan 8.290 nan 0.000 0.556 143 K N -0.460 119.994 120.400 0.090 0.000 2.319 143 K HA 0.089 4.409 4.320 0.000 0.000 0.265 143 K C -0.482 176.072 176.600 -0.077 0.000 1.000 143 K CA -0.017 56.099 56.287 -0.284 0.000 0.943 143 K CB 0.518 32.612 32.500 -0.676 0.000 0.950 143 K HN 0.250 nan 8.250 nan 0.000 0.485 144 F N 2.800 122.570 119.950 -0.300 0.000 2.660 144 F HA 0.121 4.648 4.527 0.000 0.000 0.342 144 F C 0.707 176.430 175.800 -0.128 0.000 1.195 144 F CA -0.884 57.018 58.000 -0.163 0.000 1.300 144 F CB -1.393 37.544 39.000 -0.105 0.000 1.616 144 F HN 0.499 nan 8.300 nan 0.000 0.592 145 Y N 0.525 120.904 120.300 0.132 0.000 2.207 145 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 145 Y C 1.464 177.408 175.900 0.074 0.000 1.156 145 Y CA 1.373 59.514 58.100 0.068 0.000 1.182 145 Y CB -0.264 38.208 38.460 0.020 0.000 0.979 145 Y HN 0.326 nan 8.280 nan 0.000 0.521 146 E N -0.734 119.586 120.200 0.201 0.000 2.995 146 E HA 0.406 4.757 4.350 0.000 0.000 0.203 146 E C 0.389 177.031 176.600 0.071 0.000 0.980 146 E CA 0.022 56.501 56.400 0.131 0.000 1.172 146 E CB 0.554 30.329 29.700 0.125 0.000 1.088 146 E HN 0.327 nan 8.360 nan 0.000 0.463 147 G N 0.461 109.300 108.800 0.065 0.000 2.606 147 G HA2 0.412 4.373 3.960 0.000 0.000 0.300 147 G HA3 0.412 4.373 3.960 0.000 0.000 0.300 147 G C -0.578 174.307 174.900 -0.025 0.000 1.360 147 G CA -0.430 44.660 45.100 -0.016 0.000 0.783 147 G HN 0.031 nan 8.290 nan 0.000 0.484 148 T N -2.935 111.544 114.554 -0.123 0.000 2.927 148 T HA 0.648 4.998 4.350 0.000 0.000 0.286 148 T C 1.615 176.133 174.700 -0.303 0.000 1.040 148 T CA 0.652 62.699 62.100 -0.087 0.000 1.010 148 T CB 1.557 70.401 68.868 -0.041 0.000 1.177 148 T HN 1.504 nan 8.240 nan 0.000 0.546 149 A N 0.140 122.917 122.820 -0.072 0.000 1.972 149 A HA -0.053 4.267 4.320 0.000 0.000 0.219 149 A C 1.913 179.418 177.584 -0.132 0.000 1.169 149 A CA 2.179 54.186 52.037 -0.051 0.000 0.635 149 A CB -1.345 17.776 19.000 0.201 0.000 0.810 149 A HN 1.014 nan 8.150 nan 0.000 0.446 150 D N -0.647 119.697 120.400 -0.093 0.000 2.117 150 D HA -0.139 4.502 4.640 0.000 0.000 0.198 150 D C 1.912 178.132 176.300 -0.134 0.000 0.982 150 D CA 1.530 55.481 54.000 -0.081 0.000 0.828 150 D CB -0.111 40.658 40.800 -0.051 0.000 0.967 150 D HN 0.608 nan 8.370 nan 0.000 0.464 151 E N -0.800 119.286 120.200 -0.189 0.000 2.077 151 E HA -0.185 4.165 4.350 0.000 0.000 0.193 151 E C 1.856 178.292 176.600 -0.273 0.000 0.989 151 E CA 0.847 57.119 56.400 -0.213 0.000 0.800 151 E CB -0.102 29.470 29.700 -0.215 0.000 0.746 151 E HN 0.305 nan 8.360 nan 0.000 0.452 152 M N 0.439 119.782 119.600 -0.429 0.000 2.254 152 M HA -0.091 4.390 4.480 0.000 0.000 0.265 152 M C 2.195 178.374 176.300 -0.203 0.000 1.066 152 M CA 1.147 56.193 55.300 -0.423 0.000 1.123 152 M CB -0.398 31.754 32.600 -0.747 0.000 1.388 152 M HN 0.196 nan 8.290 nan 0.000 0.425 153 C N 0.571 119.787 119.300 -0.141 0.000 2.436 153 C HA -0.175 4.285 4.460 0.000 0.000 0.277 153 C C 2.535 177.492 174.990 -0.054 0.000 1.241 153 C CA 1.511 60.501 59.018 -0.047 0.000 1.721 153 C CB -0.964 26.764 27.740 -0.019 0.000 2.043 153 C HN 0.621 nan 8.230 nan 0.000 0.472 154 K N 0.755 121.105 120.400 -0.083 0.000 2.026 154 K HA -0.082 4.238 4.320 0.000 0.000 0.208 154 K C 2.320 178.866 176.600 -0.090 0.000 1.048 154 K CA 1.704 57.943 56.287 -0.080 0.000 0.929 154 K CB -0.412 32.029 32.500 -0.098 0.000 0.713 154 K HN 0.566 nan 8.250 nan 0.000 0.439 155 A N 1.303 124.047 122.820 -0.127 0.000 1.865 155 A HA -0.173 4.147 4.320 0.000 0.000 0.217 155 A C 2.156 179.678 177.584 -0.103 0.000 1.191 155 A CA 1.498 53.456 52.037 -0.133 0.000 0.623 155 A CB -0.750 18.139 19.000 -0.186 0.000 0.826 155 A HN 0.164 nan 8.150 nan 0.000 0.444 156 L N -1.058 120.108 121.223 -0.096 0.000 2.044 156 L HA -0.077 4.263 4.340 0.000 0.000 0.205 156 L C 2.535 179.399 176.870 -0.011 0.000 1.075 156 L CA 0.984 55.779 54.840 -0.075 0.000 0.747 156 L CB -0.498 41.526 42.059 -0.059 0.000 0.903 156 L HN 0.354 nan 8.230 nan 0.000 0.435 157 L N -1.038 120.204 121.223 0.031 0.000 2.202 157 L HA -0.031 4.309 4.340 0.000 0.000 0.205 157 L C 2.153 179.061 176.870 0.063 0.000 1.083 157 L CA 0.863 55.766 54.840 0.105 0.000 0.790 157 L CB -0.208 41.907 42.059 0.094 0.000 0.942 157 L HN 0.243 nan 8.230 nan 0.000 0.452 158 E N -0.662 119.544 120.200 0.011 0.000 2.251 158 E HA -0.029 4.321 4.350 0.000 0.000 0.194 158 E C 2.011 178.602 176.600 -0.014 0.000 0.964 158 E CA 0.344 56.739 56.400 -0.007 0.000 0.868 158 E CB 0.578 30.264 29.700 -0.023 0.000 0.828 158 E HN 0.176 nan 8.360 nan 0.000 0.481 159 V N 0.860 120.759 119.914 -0.025 0.000 2.502 159 V HA -0.073 4.047 4.120 0.000 0.000 0.234 159 V C 2.113 178.185 176.094 -0.036 0.000 1.072 159 V CA 0.736 63.024 62.300 -0.020 0.000 1.094 159 V CB -0.344 31.463 31.823 -0.027 0.000 0.761 159 V HN 0.165 nan 8.190 nan 0.000 0.489 160 L N 0.905 122.103 121.223 -0.042 0.000 2.093 160 L HA -0.003 4.338 4.340 0.000 0.000 0.208 160 L C 2.589 179.454 176.870 -0.007 0.000 1.085 160 L CA 1.635 56.445 54.840 -0.050 0.000 0.755 160 L CB -1.110 40.907 42.059 -0.070 0.000 0.904 160 L HN 0.529 nan 8.230 nan 0.000 0.435 161 G N 0.088 108.924 108.800 0.060 0.000 2.479 161 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 161 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 161 G C 1.663 176.640 174.900 0.128 0.000 1.115 161 G CA 0.303 45.547 45.100 0.240 0.000 0.757 161 G HN 0.353 nan 8.290 nan 0.000 0.560 162 R N -0.669 119.840 120.500 0.015 0.000 2.317 162 R HA 0.317 4.657 4.340 0.000 0.000 0.208 162 R C 0.398 176.645 176.300 -0.089 0.000 0.914 162 R CA -0.396 55.680 56.100 -0.040 0.000 1.060 162 R CB 0.065 30.334 30.300 -0.052 0.000 1.015 162 R HN 0.279 nan 8.270 nan 0.000 0.498 163 L N 1.605 122.761 121.223 -0.111 0.000 2.472 163 L HA 0.220 4.561 4.340 0.000 0.000 0.260 163 L C -1.959 174.870 176.870 -0.069 0.000 1.209 163 L CA -2.095 52.623 54.840 -0.204 0.000 0.817 163 L CB 0.009 41.903 42.059 -0.276 0.000 1.106 163 L HN -0.219 nan 8.230 nan 0.000 0.479 164 P HA 0.034 nan 4.420 nan 0.000 0.269 164 P C -2.031 175.293 177.300 0.040 0.000 1.209 164 P CA -1.092 62.021 63.100 0.023 0.000 0.776 164 P CB 0.041 31.785 31.700 0.073 0.000 0.876 165 P HA -0.194 nan 4.420 nan 0.000 0.220 165 P C 0.596 177.909 177.300 0.022 0.000 1.148 165 P CA 1.541 64.662 63.100 0.035 0.000 0.803 165 P CB -0.045 31.660 31.700 0.007 0.000 0.782 166 D N -1.065 119.346 120.400 0.020 0.000 2.340 166 D HA -0.023 4.618 4.640 0.000 0.000 0.220 166 D C 0.030 176.336 176.300 0.011 0.000 1.039 166 D CA 0.125 54.129 54.000 0.006 0.000 0.866 166 D CB -1.318 39.486 40.800 0.006 0.000 0.913 166 D HN -0.004 nan 8.370 nan 0.000 0.523 167 T N 1.563 116.142 114.554 0.041 0.000 2.867 167 T HA 0.127 4.477 4.350 0.000 0.000 0.297 167 T C 0.359 175.035 174.700 -0.041 0.000 0.989 167 T CA -0.236 61.899 62.100 0.058 0.000 1.159 167 T CB 0.567 69.530 68.868 0.159 0.000 0.928 167 T HN -0.045 nan 8.240 nan 0.000 0.538 168 R N 2.324 122.767 120.500 -0.096 0.000 2.389 168 R HA 0.371 4.711 4.340 0.000 0.000 0.295 168 R C -0.553 175.519 176.300 -0.380 0.000 1.075 168 R CA -0.334 55.610 56.100 -0.259 0.000 1.005 168 R CB 0.457 30.594 30.300 -0.271 0.000 0.987 168 R HN 0.411 nan 8.270 nan 0.000 0.452 169 V N 5.580 125.236 119.914 -0.430 0.000 2.364 169 V HA 0.252 4.372 4.120 0.000 0.000 0.272 169 V C -0.832 174.961 176.094 -0.502 0.000 1.036 169 V CA -0.480 61.611 62.300 -0.349 0.000 0.880 169 V CB 0.488 32.209 31.823 -0.170 0.000 0.991 169 V HN 0.593 nan 8.190 nan 0.000 0.460 170 Y N 4.267 124.333 120.300 -0.389 0.000 2.464 170 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 170 Y C 0.734 176.561 175.900 -0.121 0.000 0.969 170 Y CA -0.729 57.086 58.100 -0.475 0.000 1.270 170 Y CB 1.229 38.973 38.460 -1.194 0.000 1.103 170 Y HN 0.826 nan 8.280 nan 0.000 0.491 171 C N -0.942 118.564 119.300 0.343 0.000 2.352 171 C HA 0.791 5.251 4.460 0.000 0.000 0.387 171 C C 1.862 177.279 174.990 0.711 0.000 1.294 171 C CA 0.036 59.343 59.018 0.483 0.000 2.137 171 C CB 0.911 28.936 27.740 0.476 0.000 2.146 171 C HN 0.951 nan 8.230 nan 0.000 0.559 172 G N -1.097 108.115 108.800 0.687 0.000 2.422 172 G HA2 0.115 4.075 3.960 0.000 0.000 0.218 172 G HA3 0.115 4.075 3.960 0.000 0.000 0.218 172 G C 0.703 175.661 174.900 0.096 0.000 1.140 172 G CA 0.748 46.203 45.100 0.591 0.000 0.775 172 G HN 0.877 nan 8.290 nan 0.000 0.545 173 H N -1.421 117.748 119.070 0.166 0.000 2.946 173 H HA 0.334 4.890 4.556 0.000 0.000 0.365 173 H C -1.062 174.022 175.328 -0.407 0.000 1.197 173 H CA -0.754 55.000 56.048 -0.490 0.000 1.131 173 H CB 2.090 30.934 29.762 -1.529 0.000 1.849 173 H HN 0.044 nan 8.280 nan 0.000 0.555 174 E N 1.666 121.647 120.200 -0.365 0.000 1.964 174 E HA 0.092 4.442 4.350 0.000 0.000 0.264 174 E C -0.849 175.740 176.600 -0.018 0.000 1.120 174 E CA 0.068 56.436 56.400 -0.053 0.000 1.061 174 E CB -0.536 29.119 29.700 -0.076 0.000 1.190 174 E HN 0.371 nan 8.360 nan 0.000 0.459 175 Y N 0.923 121.196 120.300 -0.045 0.000 2.557 175 Y HA 0.165 4.715 4.550 0.000 0.000 0.247 175 Y C 1.718 177.595 175.900 -0.037 0.000 1.164 175 Y CA -0.305 57.720 58.100 -0.126 0.000 1.218 175 Y CB -0.093 38.170 38.460 -0.328 0.000 1.210 175 Y HN 0.272 nan 8.280 nan 0.000 0.529 176 T N 0.647 115.299 114.554 0.163 0.000 2.635 176 T HA -0.233 4.117 4.350 0.000 0.000 0.267 176 T C 2.115 176.862 174.700 0.078 0.000 1.040 176 T CA 2.012 64.199 62.100 0.145 0.000 1.156 176 T CB -0.281 68.684 68.868 0.162 0.000 0.863 176 T HN 0.266 nan 8.240 nan 0.000 0.430 177 I N 1.371 121.942 120.570 0.002 0.000 2.127 177 I HA -0.228 3.943 4.170 0.000 0.000 0.241 177 I C 2.438 178.565 176.117 0.016 0.000 1.075 177 I CA 1.517 62.797 61.300 -0.034 0.000 1.334 177 I CB -0.483 37.418 38.000 -0.165 0.000 1.040 177 I HN 0.346 nan 8.210 nan 0.000 0.405 178 N N 0.619 119.330 118.700 0.019 0.000 2.223 178 N HA -0.175 4.565 4.740 0.000 0.000 0.185 178 N C 1.537 177.131 175.510 0.140 0.000 1.016 178 N CA 0.939 54.030 53.050 0.068 0.000 0.863 178 N CB -0.128 38.366 38.487 0.011 0.000 0.983 178 N HN 0.351 nan 8.380 nan 0.000 0.429 179 N N 1.209 119.992 118.700 0.138 0.000 2.120 179 N HA -0.081 4.659 4.740 0.000 0.000 0.188 179 N C 1.735 177.360 175.510 0.191 0.000 1.024 179 N CA 0.768 53.944 53.050 0.210 0.000 0.852 179 N CB -0.349 38.290 38.487 0.254 0.000 1.003 179 N HN 0.254 nan 8.380 nan 0.000 0.424 180 L N 0.941 122.231 121.223 0.112 0.000 2.156 180 L HA -0.064 4.276 4.340 0.000 0.000 0.208 180 L C 2.084 178.990 176.870 0.060 0.000 1.095 180 L CA 0.954 55.824 54.840 0.050 0.000 0.770 180 L CB -0.167 41.886 42.059 -0.011 0.000 0.914 180 L HN 0.109 nan 8.230 nan 0.000 0.439 181 K N -0.620 119.850 120.400 0.117 0.000 2.097 181 K HA -0.197 4.123 4.320 0.000 0.000 0.206 181 K C 2.030 178.741 176.600 0.185 0.000 1.049 181 K CA 1.408 57.798 56.287 0.172 0.000 0.933 181 K CB -0.210 32.427 32.500 0.229 0.000 0.717 181 K HN 0.111 nan 8.250 nan 0.000 0.442 182 F N 1.688 121.625 119.950 -0.023 0.000 2.163 182 F HA -0.083 4.444 4.527 0.000 0.000 0.297 182 F C 2.185 177.810 175.800 -0.292 0.000 1.094 182 F CA 1.096 58.843 58.000 -0.421 0.000 1.290 182 F CB -0.457 38.301 39.000 -0.403 0.000 1.017 182 F HN -0.047 nan 8.300 nan 0.000 0.483 183 A N 0.788 123.455 122.820 -0.254 0.000 1.908 183 A HA -0.261 4.060 4.320 0.000 0.000 0.218 183 A C 2.427 179.815 177.584 -0.326 0.000 1.181 183 A CA 1.913 53.758 52.037 -0.321 0.000 0.627 183 A CB -0.971 17.980 19.000 -0.080 0.000 0.818 183 A HN 0.488 nan 8.150 nan 0.000 0.445 184 R N -1.419 118.972 120.500 -0.182 0.000 2.096 184 R HA -0.228 4.112 4.340 0.000 0.000 0.235 184 R C 2.139 178.349 176.300 -0.151 0.000 1.127 184 R CA 1.976 58.007 56.100 -0.115 0.000 0.968 184 R CB -0.427 29.864 30.300 -0.014 0.000 0.861 184 R HN 0.768 nan 8.270 nan 0.000 0.440 185 H N -0.312 118.564 119.070 -0.323 0.000 2.357 185 H HA -0.020 4.536 4.556 0.000 0.000 0.301 185 H C 1.763 176.784 175.328 -0.512 0.000 1.082 185 H CA 1.835 57.696 56.048 -0.311 0.000 1.342 185 H CB -0.021 29.548 29.762 -0.322 0.000 1.389 185 H HN 0.013 nan 8.280 nan 0.000 0.511 186 V N 0.317 119.662 119.914 -0.948 0.000 2.427 186 V HA -0.109 4.011 4.120 0.000 0.000 0.248 186 V C 0.353 175.997 176.094 -0.750 0.000 1.051 186 V CA 1.871 63.402 62.300 -1.282 0.000 1.048 186 V CB -0.254 30.894 31.823 -1.126 0.000 0.666 186 V HN 0.480 nan 8.190 nan 0.000 0.456 187 E N -0.580 119.350 120.200 -0.449 0.000 3.132 187 E HA 0.213 4.563 4.350 0.000 0.000 0.241 187 E C -2.148 174.354 176.600 -0.165 0.000 1.196 187 E CA -1.415 54.834 56.400 -0.250 0.000 0.869 187 E CB 1.561 31.148 29.700 -0.189 0.000 1.387 187 E HN 0.301 nan 8.360 nan 0.000 0.393 188 P HA -0.113 nan 4.420 nan 0.000 0.220 188 P C 1.257 178.527 177.300 -0.050 0.000 1.148 188 P CA 0.824 63.877 63.100 -0.078 0.000 0.803 188 P CB 0.291 31.956 31.700 -0.058 0.000 0.782 189 G N -1.235 107.535 108.800 -0.050 0.000 3.141 189 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 189 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 189 G C 0.444 175.329 174.900 -0.026 0.000 1.170 189 G CA -0.059 45.022 45.100 -0.031 0.000 0.769 189 G HN 0.208 nan 8.290 nan 0.000 0.546 190 N N 1.172 119.852 118.700 -0.033 0.000 2.469 190 N HA 0.389 5.129 4.740 0.000 0.000 0.239 190 N C 1.314 176.824 175.510 -0.000 0.000 1.053 190 N CA 0.063 53.102 53.050 -0.018 0.000 0.937 190 N CB 1.412 39.883 38.487 -0.028 0.000 1.163 190 N HN -0.026 nan 8.380 nan 0.000 0.509 191 A N 3.859 126.683 122.820 0.007 0.000 2.019 191 A HA -0.039 4.281 4.320 0.000 0.000 0.219 191 A C 2.038 179.641 177.584 0.032 0.000 1.164 191 A CA 1.615 53.662 52.037 0.016 0.000 0.644 191 A CB -0.592 18.416 19.000 0.014 0.000 0.805 191 A HN 0.720 nan 8.150 nan 0.000 0.449 192 A N 0.002 122.852 122.820 0.049 0.000 1.972 192 A HA -0.074 4.246 4.320 0.000 0.000 0.219 192 A C 2.065 179.710 177.584 0.101 0.000 1.169 192 A CA 1.442 53.535 52.037 0.093 0.000 0.635 192 A CB -0.540 18.538 19.000 0.131 0.000 0.810 192 A HN 0.516 nan 8.150 nan 0.000 0.446 193 I N -1.095 119.521 120.570 0.076 0.000 2.142 193 I HA -0.268 3.902 4.170 0.000 0.000 0.240 193 I C 2.766 178.878 176.117 -0.008 0.000 1.078 193 I CA 1.528 62.843 61.300 0.026 0.000 1.343 193 I CB -0.330 37.675 38.000 0.008 0.000 1.046 193 I HN 0.252 nan 8.210 nan 0.000 0.405 194 R N 0.458 120.964 120.500 0.010 0.000 2.105 194 R HA -0.169 4.171 4.340 0.000 0.000 0.239 194 R C 2.222 178.540 176.300 0.030 0.000 1.135 194 R CA 1.287 57.398 56.100 0.017 0.000 0.967 194 R CB -0.158 30.153 30.300 0.018 0.000 0.861 194 R HN 0.360 nan 8.270 nan 0.000 0.442 195 E N 0.276 120.496 120.200 0.034 0.000 2.112 195 E HA -0.142 4.208 4.350 0.000 0.000 0.190 195 E C 1.765 178.407 176.600 0.070 0.000 0.979 195 E CA 0.839 57.271 56.400 0.053 0.000 0.814 195 E CB -0.020 29.706 29.700 0.043 0.000 0.762 195 E HN 0.053 nan 8.360 nan 0.000 0.460 196 K N 1.231 121.635 120.400 0.007 0.000 2.147 196 K HA -0.106 4.214 4.320 0.000 0.000 0.205 196 K C 1.996 178.645 176.600 0.081 0.000 1.049 196 K CA 0.441 56.711 56.287 -0.029 0.000 0.936 196 K CB -0.333 31.939 32.500 -0.379 0.000 0.722 196 K HN 0.047 nan 8.250 nan 0.000 0.446 197 L N 0.095 121.336 121.223 0.029 0.000 2.093 197 L HA 0.078 4.418 4.340 0.000 0.000 0.208 197 L C 1.999 178.918 176.870 0.082 0.000 1.085 197 L CA 1.954 56.822 54.840 0.047 0.000 0.755 197 L CB -0.899 41.174 42.059 0.023 0.000 0.904 197 L HN 0.188 nan 8.230 nan 0.000 0.435 198 A N -1.025 121.854 122.820 0.098 0.000 1.902 198 A HA -0.285 4.035 4.320 0.000 0.000 0.217 198 A C 2.155 179.820 177.584 0.134 0.000 1.181 198 A CA 1.758 53.855 52.037 0.100 0.000 0.623 198 A CB -1.500 17.558 19.000 0.096 0.000 0.818 198 A HN 0.744 nan 8.150 nan 0.000 0.443 199 W N 0.651 121.951 121.300 -0.000 0.000 2.358 199 W HA -0.104 4.556 4.660 0.000 0.000 0.303 199 W C 2.391 178.923 176.519 0.021 0.000 1.208 199 W CA 2.207 59.557 57.345 0.009 0.000 1.274 199 W CB -0.213 29.246 29.460 -0.002 0.000 1.138 199 W HN 0.336 nan 8.180 nan 0.000 0.515 200 A N 0.400 123.255 122.820 0.057 0.000 1.930 200 A HA -0.170 4.151 4.320 0.000 0.000 0.217 200 A C 1.942 179.447 177.584 -0.132 0.000 1.175 200 A CA 1.841 53.784 52.037 -0.157 0.000 0.627 200 A CB -0.671 18.361 19.000 0.054 0.000 0.815 200 A HN 0.371 nan 8.150 nan 0.000 0.443 201 K N -0.646 119.733 120.400 -0.035 0.000 2.097 201 K HA -0.180 4.140 4.320 0.000 0.000 0.206 201 K C 2.098 178.707 176.600 0.016 0.000 1.049 201 K CA 1.539 57.846 56.287 0.032 0.000 0.933 201 K CB -0.056 32.472 32.500 0.046 0.000 0.717 201 K HN 0.524 nan 8.250 nan 0.000 0.442 202 E N 1.403 121.558 120.200 -0.076 0.000 2.072 202 E HA -0.151 4.199 4.350 0.000 0.000 0.191 202 E C 1.640 178.141 176.600 -0.165 0.000 0.985 202 E CA 1.464 57.804 56.400 -0.101 0.000 0.801 202 E CB 0.142 29.783 29.700 -0.098 0.000 0.750 202 E HN -0.003 nan 8.360 nan 0.000 0.452 203 K N -0.163 120.034 120.400 -0.339 0.000 2.032 203 K HA -0.190 4.130 4.320 0.000 0.000 0.209 203 K C 2.216 178.760 176.600 -0.094 0.000 1.048 203 K CA 1.468 57.559 56.287 -0.326 0.000 0.927 203 K CB -0.868 31.264 32.500 -0.614 0.000 0.712 203 K HN 0.289 nan 8.250 nan 0.000 0.441 204 Y N 1.930 122.126 120.300 -0.174 0.000 2.165 204 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 204 Y C 2.704 178.567 175.900 -0.062 0.000 1.155 204 Y CA 1.536 59.587 58.100 -0.082 0.000 1.164 204 Y CB -0.663 37.764 38.460 -0.055 0.000 0.978 204 Y HN 0.030 nan 8.280 nan 0.000 0.513 205 S N 0.039 115.714 115.700 -0.042 0.000 2.400 205 S HA -0.154 4.317 4.470 0.000 0.000 0.232 205 S C 1.669 176.197 174.600 -0.120 0.000 1.025 205 S CA 1.497 59.628 58.200 -0.116 0.000 0.993 205 S CB -0.853 62.318 63.200 -0.047 0.000 0.808 205 S HN 0.581 nan 8.310 nan 0.000 0.478 206 I N -2.882 117.632 120.570 -0.093 0.000 3.941 206 I HA 0.491 4.661 4.170 0.000 0.000 0.335 206 I C 0.974 177.054 176.117 -0.062 0.000 1.402 206 I CA 0.217 61.474 61.300 -0.072 0.000 1.112 206 I CB -0.266 37.701 38.000 -0.055 0.000 1.043 206 I HN 0.268 nan 8.210 nan 0.000 0.395 207 G N 1.526 110.280 108.800 -0.076 0.000 2.198 207 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 207 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 207 G C -0.245 174.660 174.900 0.007 0.000 1.025 207 G CA 0.240 45.316 45.100 -0.041 0.000 0.769 207 G HN 0.692 nan 8.290 nan 0.000 0.507 208 E N 0.266 120.466 120.200 0.001 0.000 2.195 208 E HA 0.454 4.804 4.350 0.000 0.000 0.271 208 E C -2.362 174.260 176.600 0.037 0.000 0.923 208 E CA -2.181 54.228 56.400 0.015 0.000 0.790 208 E CB 1.727 31.414 29.700 -0.022 0.000 1.155 208 E HN 0.134 nan 8.360 nan 0.000 0.402 209 P HA -0.027 nan 4.420 nan 0.000 0.270 209 P C 0.427 177.761 177.300 0.056 0.000 1.223 209 P CA -0.022 63.137 63.100 0.099 0.000 0.785 209 P CB 0.487 32.134 31.700 -0.088 0.000 0.923 210 T N -3.082 111.547 114.554 0.125 0.000 3.122 210 T HA 0.239 4.589 4.350 0.000 0.000 0.250 210 T C 0.512 175.408 174.700 0.327 0.000 1.067 210 T CA -0.236 61.989 62.100 0.209 0.000 0.966 210 T CB -0.809 68.194 68.868 0.224 0.000 1.002 210 T HN 0.246 nan 8.240 nan 0.000 0.542 211 V N -0.618 119.387 119.914 0.152 0.000 2.732 211 V HA 0.794 4.914 4.120 0.000 0.000 0.310 211 V C -2.647 173.475 176.094 0.046 0.000 1.053 211 V CA -2.672 59.668 62.300 0.068 0.000 0.957 211 V CB 1.471 33.329 31.823 0.058 0.000 1.018 211 V HN 0.033 nan 8.190 nan 0.000 0.452 212 P HA 0.472 nan 4.420 nan 0.000 0.281 212 P C -0.388 176.793 177.300 -0.198 0.000 1.264 212 P CA -0.244 62.593 63.100 -0.438 0.000 0.824 212 P CB 1.771 32.823 31.700 -1.080 0.000 1.092 213 S N -0.406 115.182 115.700 -0.187 0.000 2.753 213 S HA 0.786 5.256 4.470 0.000 0.000 0.302 213 S C -0.021 174.487 174.600 -0.153 0.000 1.104 213 S CA -0.383 57.761 58.200 -0.093 0.000 0.968 213 S CB 0.573 63.804 63.200 0.052 0.000 1.278 213 S HN 0.731 nan 8.310 nan 0.000 0.549 214 T N -1.984 112.506 114.554 -0.108 0.000 2.906 214 T HA 0.554 4.904 4.350 0.000 0.000 0.295 214 T C 0.972 175.611 174.700 -0.101 0.000 1.075 214 T CA -0.984 61.051 62.100 -0.108 0.000 1.005 214 T CB 0.802 69.621 68.868 -0.083 0.000 1.136 214 T HN 0.437 nan 8.240 nan 0.000 0.498 215 L N 1.095 122.277 121.223 -0.069 0.000 2.046 215 L HA -0.023 4.317 4.340 0.000 0.000 0.208 215 L C 3.186 180.065 176.870 0.015 0.000 1.077 215 L CA 1.738 56.542 54.840 -0.060 0.000 0.747 215 L CB -0.946 41.131 42.059 0.030 0.000 0.896 215 L HN 0.967 nan 8.230 nan 0.000 0.432 216 A N -0.092 122.755 122.820 0.045 0.000 1.908 216 A HA -0.250 4.070 4.320 0.000 0.000 0.218 216 A C 2.180 179.736 177.584 -0.046 0.000 1.181 216 A CA 1.846 53.920 52.037 0.062 0.000 0.627 216 A CB -0.463 18.542 19.000 0.008 0.000 0.818 216 A HN 0.461 nan 8.150 nan 0.000 0.445 217 E N -0.519 119.595 120.200 -0.144 0.000 2.077 217 E HA -0.182 4.168 4.350 0.000 0.000 0.193 217 E C 1.984 178.096 176.600 -0.814 0.000 0.989 217 E CA 1.131 57.346 56.400 -0.308 0.000 0.800 217 E CB -0.139 29.485 29.700 -0.127 0.000 0.746 217 E HN 0.544 nan 8.360 nan 0.000 0.452 218 E N 0.187 120.018 120.200 -0.614 0.000 2.160 218 E HA -0.170 4.180 4.350 0.000 0.000 0.195 218 E C 1.768 178.012 176.600 -0.593 0.000 0.991 218 E CA 0.871 56.847 56.400 -0.706 0.000 0.810 218 E CB -0.243 29.190 29.700 -0.445 0.000 0.742 218 E HN 0.289 nan 8.360 nan 0.000 0.466 219 F N 0.932 120.697 119.950 -0.310 0.000 2.502 219 F HA -0.089 4.438 4.527 0.000 0.000 0.298 219 F C 2.568 178.241 175.800 -0.211 0.000 1.111 219 F CA 1.415 59.294 58.000 -0.202 0.000 1.445 219 F CB -0.374 38.543 39.000 -0.138 0.000 1.081 219 F HN 0.049 nan 8.300 nan 0.000 0.558 220 T N -2.912 111.543 114.554 -0.165 0.000 3.035 220 T HA -0.108 4.242 4.350 0.000 0.000 0.259 220 T C 1.229 175.886 174.700 -0.072 0.000 1.078 220 T CA 1.226 63.258 62.100 -0.113 0.000 1.132 220 T CB -0.437 68.380 68.868 -0.085 0.000 0.900 220 T HN 0.421 nan 8.240 nan 0.000 0.480 221 Y N -1.189 119.107 120.300 -0.007 0.000 2.590 221 Y HA 0.518 5.068 4.550 0.000 0.000 0.263 221 Y C 0.115 175.995 175.900 -0.034 0.000 1.069 221 Y CA -1.862 56.223 58.100 -0.024 0.000 1.242 221 Y CB -0.627 37.825 38.460 -0.012 0.000 1.357 221 Y HN 0.048 nan 8.280 nan 0.000 0.556 222 N N 4.937 123.684 118.700 0.077 0.000 2.406 222 N HA 0.179 4.919 4.740 0.000 0.000 0.251 222 N C -1.796 173.710 175.510 -0.005 0.000 1.069 222 N CA -2.271 50.855 53.050 0.128 0.000 0.947 222 N CB 1.570 40.093 38.487 0.059 0.000 1.111 222 N HN 0.056 nan 8.380 nan 0.000 0.497 223 P HA -0.110 nan 4.420 nan 0.000 0.218 223 P C 1.017 178.140 177.300 -0.296 0.000 1.148 223 P CA 1.213 64.139 63.100 -0.289 0.000 0.822 223 P CB 0.036 31.440 31.700 -0.494 0.000 0.784 224 F N -0.724 119.273 119.950 0.080 0.000 2.259 224 F HA 0.015 4.542 4.527 0.000 0.000 0.298 224 F C 2.584 178.393 175.800 0.015 0.000 1.088 224 F CA 0.947 58.990 58.000 0.073 0.000 1.358 224 F CB -1.134 37.922 39.000 0.092 0.000 1.040 224 F HN -0.223 nan 8.300 nan 0.000 0.505 225 M N -0.387 119.267 119.600 0.090 0.000 2.492 225 M HA -0.014 4.466 4.480 0.000 0.000 0.262 225 M C 1.017 177.360 176.300 0.071 0.000 1.090 225 M CA 1.223 56.486 55.300 -0.061 0.000 1.110 225 M CB -0.692 31.646 32.600 -0.436 0.000 1.407 225 M HN 0.069 nan 8.290 nan 0.000 0.470 226 R N 0.636 121.167 120.500 0.052 0.000 2.609 226 R HA 0.122 4.462 4.340 0.000 0.000 0.326 226 R C 1.629 177.955 176.300 0.044 0.000 1.090 226 R CA -0.190 55.951 56.100 0.068 0.000 1.072 226 R CB 0.019 30.325 30.300 0.009 0.000 1.330 226 R HN 0.249 nan 8.270 nan 0.000 0.572 227 V N -2.328 117.626 119.914 0.066 0.000 3.241 227 V HA -0.106 4.014 4.120 0.000 0.000 0.269 227 V C 1.571 177.694 176.094 0.050 0.000 1.151 227 V CA 1.165 63.500 62.300 0.059 0.000 1.158 227 V CB -0.415 31.465 31.823 0.095 0.000 0.764 227 V HN 0.219 nan 8.190 nan 0.000 0.508 228 R N -0.033 120.498 120.500 0.052 0.000 2.280 228 R HA 0.200 4.540 4.340 0.000 0.000 0.195 228 R C 0.346 176.655 176.300 0.014 0.000 0.935 228 R CA -0.080 56.038 56.100 0.030 0.000 1.033 228 R CB 0.134 30.449 30.300 0.026 0.000 0.964 228 R HN 0.498 nan 8.270 nan 0.000 0.489 229 E N 1.616 121.825 120.200 0.015 0.000 2.344 229 E HA 0.003 4.353 4.350 0.000 0.000 0.270 229 E C 0.474 177.071 176.600 -0.005 0.000 1.021 229 E CA 0.108 56.508 56.400 -0.000 0.000 0.887 229 E CB 0.985 30.683 29.700 -0.004 0.000 0.997 229 E HN 0.075 nan 8.360 nan 0.000 0.429 230 K N 1.140 121.535 120.400 -0.008 0.000 2.152 230 K HA -0.135 4.186 4.320 0.000 0.000 0.206 230 K C 1.861 178.456 176.600 -0.009 0.000 1.048 230 K CA 1.748 58.031 56.287 -0.007 0.000 0.933 230 K CB -0.222 32.272 32.500 -0.010 0.000 0.721 230 K HN 0.583 nan 8.250 nan 0.000 0.447 231 T N -0.568 113.976 114.554 -0.017 0.000 2.746 231 T HA -0.088 4.262 4.350 0.000 0.000 0.267 231 T C 2.202 176.889 174.700 -0.021 0.000 1.039 231 T CA 1.112 63.198 62.100 -0.023 0.000 1.142 231 T CB -0.612 68.232 68.868 -0.040 0.000 0.866 231 T HN -0.075 nan 8.240 nan 0.000 0.444 232 V N 1.911 121.806 119.914 -0.032 0.000 2.379 232 V HA -0.150 3.970 4.120 0.000 0.000 0.245 232 V C 2.957 179.064 176.094 0.021 0.000 1.044 232 V CA 1.643 63.920 62.300 -0.038 0.000 1.036 232 V CB -0.814 30.970 31.823 -0.064 0.000 0.664 232 V HN 0.508 nan 8.190 nan 0.000 0.453 233 Q N -0.390 119.419 119.800 0.016 0.000 2.084 233 Q HA -0.280 4.061 4.340 0.000 0.000 0.202 233 Q C 2.355 178.369 176.000 0.023 0.000 0.978 233 Q CA 1.796 57.613 55.803 0.025 0.000 0.844 233 Q CB -0.201 28.547 28.738 0.016 0.000 0.898 233 Q HN 0.684 nan 8.270 nan 0.000 0.426 234 Q N -0.637 119.173 119.800 0.017 0.000 2.167 234 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 234 Q C 1.872 177.873 176.000 0.002 0.000 0.970 234 Q CA 1.369 57.174 55.803 0.004 0.000 0.855 234 Q CB -0.151 28.585 28.738 -0.002 0.000 0.911 234 Q HN 0.487 nan 8.270 nan 0.000 0.438 235 H N 0.106 119.134 119.070 -0.069 0.000 2.353 235 H HA -0.057 4.499 4.556 0.000 0.000 0.300 235 H C 1.727 177.019 175.328 -0.059 0.000 1.090 235 H CA 1.729 57.721 56.048 -0.093 0.000 1.327 235 H CB 0.058 29.728 29.762 -0.153 0.000 1.383 235 H HN 0.241 nan 8.280 nan 0.000 0.508 236 A N -0.423 122.406 122.820 0.015 0.000 2.119 236 A HA 0.234 4.554 4.320 0.000 0.000 0.216 236 A C 1.888 179.453 177.584 -0.032 0.000 1.152 236 A CA 0.842 52.880 52.037 0.002 0.000 0.708 236 A CB -0.725 18.319 19.000 0.074 0.000 0.805 236 A HN 0.836 nan 8.150 nan 0.000 0.460 237 G N -0.620 108.159 108.800 -0.034 0.000 2.225 237 G HA2 -0.155 3.805 3.960 0.000 0.000 0.264 237 G HA3 -0.155 3.805 3.960 0.000 0.000 0.264 237 G C -0.289 174.609 174.900 -0.004 0.000 1.060 237 G CA 0.469 45.553 45.100 -0.027 0.000 0.833 237 G HN 0.484 nan 8.290 nan 0.000 0.498 238 E N -1.340 118.865 120.200 0.008 0.000 2.423 238 E HA 0.745 5.095 4.350 0.000 0.000 0.269 238 E C 0.764 177.372 176.600 0.014 0.000 0.948 238 E CA 0.040 56.450 56.400 0.016 0.000 0.802 238 E CB 1.324 31.041 29.700 0.030 0.000 1.339 238 E HN 0.521 nan 8.360 nan 0.000 0.445 239 T N -2.707 111.856 114.554 0.015 0.000 3.337 239 T HA 0.233 4.583 4.350 0.000 0.000 0.299 239 T C -0.490 174.218 174.700 0.013 0.000 0.998 239 T CA -0.553 61.554 62.100 0.011 0.000 0.948 239 T CB -0.189 68.682 68.868 0.006 0.000 1.170 239 T HN 0.422 nan 8.240 nan 0.000 0.508 240 D N 0.072 120.484 120.400 0.020 0.000 2.661 240 D HA 0.278 4.918 4.640 0.000 0.000 0.228 240 D C -2.523 173.796 176.300 0.033 0.000 1.210 240 D CA -1.622 52.391 54.000 0.021 0.000 0.826 240 D CB 2.361 43.172 40.800 0.018 0.000 1.542 240 D HN -0.142 nan 8.370 nan 0.000 0.447 241 P HA -0.088 nan 4.420 nan 0.000 0.219 241 P C 1.682 179.020 177.300 0.063 0.000 1.150 241 P CA 0.448 63.578 63.100 0.049 0.000 0.814 241 P CB 0.392 32.118 31.700 0.044 0.000 0.787 242 V N 0.915 120.858 119.914 0.049 0.000 2.307 242 V HA -0.194 3.926 4.120 0.000 0.000 0.245 242 V C 2.889 179.028 176.094 0.076 0.000 1.045 242 V CA 2.754 65.087 62.300 0.055 0.000 1.024 242 V CB -2.110 29.731 31.823 0.030 0.000 0.651 242 V HN 0.280 nan 8.190 nan 0.000 0.449 243 T N -2.979 111.612 114.554 0.062 0.000 2.915 243 T HA -0.184 4.166 4.350 0.000 0.000 0.269 243 T C 1.763 176.514 174.700 0.085 0.000 1.071 243 T CA 1.920 64.061 62.100 0.068 0.000 1.132 243 T CB -0.594 68.303 68.868 0.048 0.000 0.878 243 T HN 0.431 nan 8.240 nan 0.000 0.479 244 T N 1.738 116.341 114.554 0.083 0.000 2.777 244 T HA 0.019 4.369 4.350 0.000 0.000 0.266 244 T C 1.831 176.615 174.700 0.140 0.000 1.040 244 T CA 1.532 63.687 62.100 0.092 0.000 1.141 244 T CB -0.437 68.473 68.868 0.071 0.000 0.868 244 T HN 0.320 nan 8.240 nan 0.000 0.444 245 M N 1.446 121.147 119.600 0.168 0.000 2.082 245 M HA -0.078 4.402 4.480 0.000 0.000 0.258 245 M C 2.184 178.672 176.300 0.314 0.000 1.069 245 M CA 1.672 57.138 55.300 0.277 0.000 1.102 245 M CB -0.317 32.434 32.600 0.251 0.000 1.336 245 M HN 0.012 nan 8.290 nan 0.000 0.404 246 R N -0.573 120.071 120.500 0.240 0.000 2.081 246 R HA -0.123 4.217 4.340 0.000 0.000 0.235 246 R C 2.023 178.408 176.300 0.142 0.000 1.131 246 R CA 1.680 57.908 56.100 0.213 0.000 0.960 246 R CB -0.472 29.919 30.300 0.153 0.000 0.856 246 R HN 0.522 nan 8.270 nan 0.000 0.436 247 A N 0.020 122.919 122.820 0.132 0.000 1.873 247 A HA -0.073 4.247 4.320 0.000 0.000 0.215 247 A C 2.227 179.901 177.584 0.149 0.000 1.186 247 A CA 1.403 53.508 52.037 0.113 0.000 0.616 247 A CB -0.443 18.614 19.000 0.095 0.000 0.823 247 A HN 0.221 nan 8.150 nan 0.000 0.442 248 V N 0.031 120.059 119.914 0.191 0.000 2.427 248 V HA -0.201 3.919 4.120 0.000 0.000 0.248 248 V C 2.654 178.914 176.094 0.276 0.000 1.051 248 V CA 2.254 64.703 62.300 0.248 0.000 1.048 248 V CB -0.805 31.100 31.823 0.136 0.000 0.666 248 V HN 0.608 nan 8.190 nan 0.000 0.456 249 R N 0.662 121.323 120.500 0.269 0.000 2.075 249 R HA -0.086 4.255 4.340 0.000 0.000 0.232 249 R C 2.345 178.562 176.300 -0.139 0.000 1.126 249 R CA 1.601 57.709 56.100 0.013 0.000 0.963 249 R CB -0.444 29.562 30.300 -0.490 0.000 0.858 249 R HN 0.424 nan 8.270 nan 0.000 0.435 250 R N -0.124 120.336 120.500 -0.068 0.000 2.092 250 R HA -0.095 4.245 4.340 0.000 0.000 0.231 250 R C 2.250 178.539 176.300 -0.019 0.000 1.119 250 R CA 1.615 57.679 56.100 -0.060 0.000 0.970 250 R CB -0.301 29.992 30.300 -0.011 0.000 0.864 250 R HN 0.420 nan 8.270 nan 0.000 0.440 251 E N 1.207 121.440 120.200 0.054 0.000 2.051 251 E HA -0.254 4.096 4.350 0.000 0.000 0.192 251 E C 1.911 178.503 176.600 -0.013 0.000 0.991 251 E CA 1.342 57.822 56.400 0.134 0.000 0.799 251 E CB 0.098 29.992 29.700 0.324 0.000 0.748 251 E HN 0.137 nan 8.360 nan 0.000 0.449 252 K N 0.260 120.444 120.400 -0.361 0.000 2.063 252 K HA -0.191 4.129 4.320 0.000 0.000 0.208 252 K C 1.684 178.084 176.600 -0.334 0.000 1.048 252 K CA 1.870 57.615 56.287 -0.903 0.000 0.928 252 K CB -0.009 31.835 32.500 -1.094 0.000 0.713 252 K HN 0.098 nan 8.250 nan 0.000 0.442 253 D N 0.821 121.090 120.400 -0.219 0.000 2.182 253 D HA -0.175 4.465 4.640 0.000 0.000 0.201 253 D C 1.313 177.572 176.300 -0.069 0.000 0.986 253 D CA 1.326 55.237 54.000 -0.148 0.000 0.847 253 D CB 0.020 40.731 40.800 -0.148 0.000 0.942 253 D HN 0.554 nan 8.370 nan 0.000 0.467 254 Q N -0.793 118.996 119.800 -0.019 0.000 2.219 254 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 254 Q C 0.062 176.106 176.000 0.074 0.000 0.854 254 Q CA -0.495 55.319 55.803 0.018 0.000 0.960 254 Q CB 0.140 28.894 28.738 0.026 0.000 1.116 254 Q HN 0.106 nan 8.270 nan 0.000 0.500 255 F N 3.144 123.042 119.950 -0.086 0.000 2.495 255 F HA 0.179 4.706 4.527 0.000 0.000 0.365 255 F C 0.239 176.005 175.800 -0.057 0.000 1.090 255 F CA -0.684 57.285 58.000 -0.052 0.000 1.235 255 F CB 0.722 39.707 39.000 -0.025 0.000 1.119 255 F HN -0.198 nan 8.300 nan 0.000 0.562 256 K N 7.137 127.166 120.400 -0.619 0.000 2.276 256 K HA 0.252 4.573 4.320 0.000 0.000 0.285 256 K C -0.476 175.622 176.600 -0.836 0.000 1.062 256 K CA -0.711 55.258 56.287 -0.529 0.000 0.918 256 K CB 0.501 32.799 32.500 -0.337 0.000 1.055 256 K HN 0.558 nan 8.250 nan 0.000 0.477 257 M N 5.840 125.165 119.600 -0.458 0.000 2.268 257 M HA 0.147 4.627 4.480 0.000 0.000 0.349 257 M C -1.953 174.214 176.300 -0.221 0.000 1.485 257 M CA -1.921 53.201 55.300 -0.297 0.000 1.094 257 M CB -0.026 32.523 32.600 -0.086 0.000 1.843 257 M HN 0.503 nan 8.290 nan 0.000 0.460 258 P HA 0.211 nan 4.420 nan 0.000 0.272 258 P C 0.280 177.559 177.300 -0.035 0.000 1.230 258 P CA -0.279 62.772 63.100 -0.083 0.000 0.788 258 P CB 0.652 32.343 31.700 -0.016 0.000 0.949 259 R N 0.330 120.817 120.500 -0.023 0.000 2.310 259 R HA 0.092 4.432 4.340 0.000 0.000 0.202 259 R C -0.082 176.225 176.300 0.012 0.000 0.933 259 R CA 0.723 56.820 56.100 -0.006 0.000 1.054 259 R CB 0.142 30.439 30.300 -0.006 0.000 0.985 259 R HN 0.494 nan 8.270 nan 0.000 0.489 260 D N 0.000 120.411 120.400 0.018 0.000 6.856 260 D HA 0.000 4.640 4.640 0.000 0.000 0.175 260 D CA 0.000 54.017 54.000 0.029 0.000 0.868 260 D CB 0.000 40.817 40.800 0.028 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683