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 3hye_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.963 174.900 0.105 0.000 0.946 4 G CA 0.000 45.131 45.100 0.052 0.000 0.502 5 S N -0.672 115.093 115.700 0.108 0.000 2.456 5 S HA 0.051 4.521 4.470 0.000 0.000 0.224 5 S C 2.128 176.806 174.600 0.130 0.000 1.035 5 S CA 0.684 58.999 58.200 0.192 0.000 0.940 5 S CB -0.106 63.169 63.200 0.125 0.000 0.799 5 S HN 0.569 nan 8.310 nan 0.000 0.508 6 R N 2.010 122.532 120.500 0.037 0.000 2.165 6 R HA -0.240 4.100 4.340 0.000 0.000 0.254 6 R C 2.383 178.639 176.300 -0.072 0.000 1.153 6 R CA 1.705 57.800 56.100 -0.008 0.000 0.971 6 R CB -0.355 29.932 30.300 -0.022 0.000 0.878 6 R HN 0.334 nan 8.270 nan 0.000 0.449 7 R N -0.365 120.022 120.500 -0.188 0.000 2.119 7 R HA -0.208 4.132 4.340 0.000 0.000 0.246 7 R C 1.331 177.358 176.300 -0.454 0.000 1.146 7 R CA 2.222 58.075 56.100 -0.411 0.000 0.962 7 R CB -0.311 29.557 30.300 -0.720 0.000 0.863 7 R HN 0.405 nan 8.270 nan 0.000 0.442 8 Y N -0.291 120.004 120.300 -0.009 0.000 2.466 8 Y HA 0.158 4.708 4.550 0.000 0.000 0.272 8 Y C 0.107 176.000 175.900 -0.012 0.000 1.169 8 Y CA -0.591 57.502 58.100 -0.011 0.000 1.285 8 Y CB 0.032 38.486 38.460 -0.010 0.000 1.078 8 Y HN 0.007 nan 8.280 nan 0.000 0.523 9 D N -0.064 120.382 120.400 0.077 0.000 2.339 9 D HA 0.061 4.701 4.640 0.000 0.000 0.256 9 D C 0.821 177.131 176.300 0.017 0.000 1.214 9 D CA 0.338 54.367 54.000 0.047 0.000 0.877 9 D CB 1.357 42.173 40.800 0.027 0.000 1.111 9 D HN 0.006 nan 8.370 nan 0.000 0.478 10 S N 3.167 118.878 115.700 0.018 0.000 2.461 10 S HA -0.035 4.435 4.470 0.000 0.000 0.228 10 S C 0.267 174.858 174.600 -0.015 0.000 1.005 10 S CA 0.050 58.249 58.200 -0.001 0.000 0.942 10 S CB -0.188 63.016 63.200 0.007 0.000 0.776 10 S HN 0.648 nan 8.310 nan 0.000 0.514 11 R N 0.944 121.440 120.500 -0.007 0.000 2.983 11 R HA -0.116 4.224 4.340 0.000 0.000 0.272 11 R C 0.735 177.029 176.300 -0.010 0.000 0.926 11 R CA 0.684 56.779 56.100 -0.009 0.000 0.667 11 R CB -2.528 27.768 30.300 -0.007 0.000 1.540 11 R HN 0.564 nan 8.270 nan 0.000 0.467 12 T N -3.451 111.095 114.554 -0.013 0.000 3.113 12 T HA -0.074 4.276 4.350 0.000 0.000 0.263 12 T C 1.030 175.711 174.700 -0.032 0.000 1.143 12 T CA 1.075 63.167 62.100 -0.014 0.000 1.090 12 T CB -0.032 68.828 68.868 -0.012 0.000 0.922 12 T HN 0.605 nan 8.240 nan 0.000 0.521 13 T N -2.340 112.185 114.554 -0.048 0.000 2.930 13 T HA 0.646 4.996 4.350 0.000 0.000 0.290 13 T C -0.483 174.136 174.700 -0.136 0.000 1.052 13 T CA -0.739 61.299 62.100 -0.103 0.000 1.017 13 T CB 2.197 70.995 68.868 -0.116 0.000 1.137 13 T HN 0.221 nan 8.240 nan 0.000 0.511 14 Y N -1.142 119.039 120.300 -0.197 0.000 2.917 14 Y HA 0.125 4.675 4.550 0.000 0.000 0.464 14 Y C -1.067 174.697 175.900 -0.227 0.000 1.230 14 Y CA -0.500 57.508 58.100 -0.154 0.000 2.391 14 Y CB -1.099 37.308 38.460 -0.088 0.000 1.369 14 Y HN 0.864 nan 8.280 nan 0.000 0.632 15 F N -0.120 119.843 119.950 0.023 0.000 2.654 15 F HA 0.564 5.091 4.527 0.000 0.000 0.308 15 F C -0.117 175.625 175.800 -0.096 0.000 1.108 15 F CA -0.553 57.404 58.000 -0.072 0.000 0.957 15 F CB 1.892 40.861 39.000 -0.052 0.000 1.309 15 F HN 0.305 nan 8.300 nan 0.000 0.446 16 S N 1.063 116.700 115.700 -0.104 0.000 2.669 16 S HA 0.484 4.954 4.470 0.000 0.000 0.270 16 S C -2.262 172.330 174.600 -0.013 0.000 1.225 16 S CA -1.156 56.905 58.200 -0.231 0.000 0.991 16 S CB 1.678 64.507 63.200 -0.618 0.000 0.987 16 S HN 0.372 nan 8.310 nan 0.000 0.552 17 P HA -0.037 nan 4.420 nan 0.000 0.221 17 P C 0.448 177.731 177.300 -0.028 0.000 1.145 17 P CA 1.087 64.199 63.100 0.021 0.000 0.795 17 P CB -0.016 31.711 31.700 0.045 0.000 0.775 18 E N -2.048 118.124 120.200 -0.048 0.000 2.489 18 E HA 0.203 4.553 4.350 0.000 0.000 0.193 18 E C 1.639 178.182 176.600 -0.095 0.000 1.057 18 E CA 0.685 57.048 56.400 -0.063 0.000 0.866 18 E CB -0.679 28.992 29.700 -0.049 0.000 0.916 18 E HN 0.135 nan 8.360 nan 0.000 0.500 19 G N 0.511 109.245 108.800 -0.111 0.000 2.267 19 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 19 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 19 G C 0.748 175.667 174.900 0.031 0.000 0.998 19 G CA 0.109 45.104 45.100 -0.175 0.000 0.620 19 G HN 0.619 nan 8.290 nan 0.000 0.529 20 A N 0.130 122.954 122.820 0.006 0.000 2.552 20 A HA 0.562 4.882 4.320 0.000 0.000 0.241 20 A C 1.694 179.284 177.584 0.010 0.000 1.103 20 A CA 0.780 52.823 52.037 0.010 0.000 0.789 20 A CB 0.047 19.055 19.000 0.014 0.000 1.050 20 A HN 1.272 nan 8.150 nan 0.000 0.515 21 V N 0.264 120.137 119.914 -0.069 0.000 4.156 21 V HA -0.206 3.914 4.120 0.000 0.000 0.266 21 V C 1.766 177.932 176.094 0.120 0.000 0.846 21 V CA 1.682 63.949 62.300 -0.055 0.000 0.872 21 V CB -1.206 30.502 31.823 -0.192 0.000 1.145 21 V HN 0.928 nan 8.190 nan 0.000 0.401 22 Y N -0.141 119.999 120.300 -0.266 0.000 2.066 22 Y HA -0.386 4.164 4.550 0.000 0.000 0.235 22 Y C 2.679 178.117 175.900 -0.770 0.000 1.262 22 Y CA 2.551 60.301 58.100 -0.583 0.000 1.032 22 Y CB -1.008 37.189 38.460 -0.439 0.000 0.832 22 Y HN 0.419 nan 8.280 nan 0.000 0.520 23 Q N -0.272 119.397 119.800 -0.218 0.000 2.152 23 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 23 Q C 2.523 178.477 176.000 -0.077 0.000 0.985 23 Q CA 1.681 57.413 55.803 -0.120 0.000 0.863 23 Q CB -0.962 27.759 28.738 -0.028 0.000 0.904 23 Q HN 0.487 nan 8.270 nan 0.000 0.422 24 V N 1.545 121.406 119.914 -0.089 0.000 2.295 24 V HA -0.218 3.902 4.120 0.000 0.000 0.246 24 V C 2.264 178.346 176.094 -0.020 0.000 1.049 24 V CA 1.749 64.028 62.300 -0.036 0.000 1.024 24 V CB -0.473 31.329 31.823 -0.035 0.000 0.648 24 V HN 0.298 nan 8.190 nan 0.000 0.447 25 E N -0.304 119.852 120.200 -0.073 0.000 2.085 25 E HA -0.210 4.140 4.350 0.000 0.000 0.194 25 E C 2.190 178.896 176.600 0.177 0.000 0.994 25 E CA 1.521 57.925 56.400 0.007 0.000 0.801 25 E CB -0.430 29.245 29.700 -0.041 0.000 0.743 25 E HN 0.686 nan 8.360 nan 0.000 0.453 26 Y N 0.490 120.826 120.300 0.060 0.000 2.314 26 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 26 Y C 2.424 178.346 175.900 0.037 0.000 1.129 26 Y CA 0.197 58.330 58.100 0.055 0.000 1.201 26 Y CB -1.237 37.261 38.460 0.064 0.000 0.999 26 Y HN 0.001 nan 8.280 nan 0.000 0.541 27 A N 0.175 123.097 122.820 0.169 0.000 1.898 27 A HA -0.113 4.207 4.320 0.000 0.000 0.216 27 A C 2.365 179.985 177.584 0.061 0.000 1.181 27 A CA 1.231 53.323 52.037 0.091 0.000 0.620 27 A CB -1.072 17.960 19.000 0.053 0.000 0.819 27 A HN 0.425 nan 8.150 nan 0.000 0.442 28 L N -0.814 120.442 121.223 0.055 0.000 2.083 28 L HA -0.205 4.135 4.340 0.000 0.000 0.209 28 L C 2.659 179.531 176.870 0.004 0.000 1.083 28 L CA 1.737 56.589 54.840 0.020 0.000 0.752 28 L CB -0.400 41.672 42.059 0.022 0.000 0.899 28 L HN 0.495 nan 8.230 nan 0.000 0.433 29 E N -0.228 120.003 120.200 0.052 0.000 2.118 29 E HA -0.232 4.118 4.350 0.000 0.000 0.195 29 E C 2.286 178.892 176.600 0.009 0.000 0.992 29 E CA 1.675 58.089 56.400 0.024 0.000 0.804 29 E CB -0.154 29.611 29.700 0.109 0.000 0.741 29 E HN 0.259 nan 8.360 nan 0.000 0.458 30 S N -0.694 115.057 115.700 0.085 0.000 2.356 30 S HA -0.097 4.374 4.470 0.000 0.000 0.223 30 S C 1.875 176.508 174.600 0.054 0.000 1.032 30 S CA 1.251 59.528 58.200 0.128 0.000 1.005 30 S CB -0.331 62.921 63.200 0.087 0.000 0.867 30 S HN 0.340 nan 8.310 nan 0.000 0.449 31 I N 2.704 123.267 120.570 -0.011 0.000 2.264 31 I HA -0.126 4.044 4.170 0.000 0.000 0.248 31 I C 2.660 178.720 176.117 -0.096 0.000 1.111 31 I CA 1.762 63.032 61.300 -0.050 0.000 1.382 31 I CB -1.983 35.979 38.000 -0.064 0.000 1.060 31 I HN 0.545 nan 8.210 nan 0.000 0.418 32 S N 0.127 115.717 115.700 -0.183 0.000 2.493 32 S HA -0.180 4.290 4.470 0.000 0.000 0.243 32 S C 1.524 175.910 174.600 -0.357 0.000 0.991 32 S CA 0.977 59.006 58.200 -0.285 0.000 0.957 32 S CB -0.659 62.321 63.200 -0.366 0.000 0.756 32 S HN 0.524 nan 8.310 nan 0.000 0.521 33 H N 0.478 119.535 119.070 -0.021 0.000 2.652 33 H HA 0.563 5.119 4.556 0.000 0.000 0.274 33 H C 0.941 176.254 175.328 -0.024 0.000 1.021 33 H CA 0.240 56.276 56.048 -0.021 0.000 1.187 33 H CB -0.043 29.709 29.762 -0.018 0.000 1.505 33 H HN 0.555 nan 8.280 nan 0.000 0.530 34 A N 0.894 123.737 122.820 0.038 0.000 2.304 34 A HA 0.509 4.829 4.320 0.000 0.000 0.271 34 A C 1.009 178.589 177.584 -0.007 0.000 1.091 34 A CA 0.071 52.116 52.037 0.012 0.000 0.812 34 A CB 0.145 19.134 19.000 -0.017 0.000 1.056 34 A HN 0.308 nan 8.150 nan 0.000 0.489 35 G N 0.688 109.484 108.800 -0.007 0.000 2.391 35 G HA2 0.384 4.344 3.960 0.000 0.000 0.234 35 G HA3 0.384 4.344 3.960 0.000 0.000 0.234 35 G C 0.253 175.135 174.900 -0.030 0.000 1.284 35 G CA 0.261 45.352 45.100 -0.015 0.000 0.873 35 G HN 0.760 nan 8.290 nan 0.000 0.549 36 T N 1.097 115.631 114.554 -0.033 0.000 2.901 36 T HA 0.484 4.834 4.350 0.000 0.000 0.301 36 T C 0.556 175.223 174.700 -0.055 0.000 1.012 36 T CA 0.640 62.711 62.100 -0.048 0.000 1.135 36 T CB 1.229 70.070 68.868 -0.044 0.000 0.936 36 T HN 0.913 nan 8.240 nan 0.000 0.539 37 A N 3.608 126.384 122.820 -0.073 0.000 2.371 37 A HA 0.820 5.140 4.320 0.000 0.000 0.311 37 A C -0.658 176.863 177.584 -0.105 0.000 1.068 37 A CA -0.772 51.214 52.037 -0.085 0.000 0.744 37 A CB 0.907 19.861 19.000 -0.077 0.000 1.239 37 A HN 0.825 nan 8.150 nan 0.000 0.435 38 I N 1.144 121.642 120.570 -0.122 0.000 2.689 38 I HA 0.644 4.814 4.170 0.000 0.000 0.299 38 I C 0.401 176.429 176.117 -0.148 0.000 1.059 38 I CA -0.737 60.485 61.300 -0.131 0.000 1.055 38 I CB 2.717 40.654 38.000 -0.105 0.000 1.243 38 I HN 0.756 nan 8.210 nan 0.000 0.425 39 G N 6.028 114.750 108.800 -0.130 0.000 2.666 39 G HA2 0.778 4.738 3.960 0.000 0.000 0.303 39 G HA3 0.778 4.738 3.960 0.000 0.000 0.303 39 G C -1.201 173.649 174.900 -0.083 0.000 1.412 39 G CA -0.300 44.737 45.100 -0.105 0.000 0.979 39 G HN 0.435 nan 8.290 nan 0.000 0.507 40 I N 2.982 123.516 120.570 -0.059 0.000 2.478 40 I HA 0.337 4.507 4.170 0.000 0.000 0.287 40 I C -0.279 175.857 176.117 0.031 0.000 1.042 40 I CA -0.707 60.590 61.300 -0.005 0.000 1.067 40 I CB 2.376 40.407 38.000 0.052 0.000 1.233 40 I HN 0.245 nan 8.210 nan 0.000 0.431 41 M N 6.138 125.777 119.600 0.065 0.000 2.113 41 M HA 0.658 5.138 4.480 0.000 0.000 0.352 41 M C -0.667 175.731 176.300 0.164 0.000 1.170 41 M CA -0.118 55.231 55.300 0.081 0.000 1.053 41 M CB 1.341 33.987 32.600 0.076 0.000 1.601 41 M HN 0.757 nan 8.290 nan 0.000 0.459 42 A N 3.264 126.108 122.820 0.040 0.000 2.282 42 A HA 0.624 4.944 4.320 0.000 0.000 0.324 42 A C 0.875 178.459 177.584 0.000 0.000 1.119 42 A CA -0.027 52.026 52.037 0.027 0.000 0.880 42 A CB 0.620 19.603 19.000 -0.027 0.000 1.294 42 A HN 0.928 nan 8.150 nan 0.000 0.493 43 S N -0.145 115.569 115.700 0.023 0.000 2.402 43 S HA -0.123 4.347 4.470 0.000 0.000 0.229 43 S C 0.556 175.212 174.600 0.092 0.000 1.021 43 S CA 1.484 59.731 58.200 0.078 0.000 0.974 43 S CB -0.312 62.925 63.200 0.062 0.000 0.800 43 S HN 0.777 nan 8.310 nan 0.000 0.484 44 D N 0.316 120.704 120.400 -0.019 0.000 2.559 44 D HA 0.497 5.137 4.640 0.000 0.000 0.234 44 D C 0.670 176.783 176.300 -0.312 0.000 1.226 44 D CA 0.126 54.117 54.000 -0.016 0.000 0.830 44 D CB 0.186 41.004 40.800 0.029 0.000 1.028 44 D HN 0.559 nan 8.370 nan 0.000 0.492 45 G N -0.394 107.908 108.800 -0.831 0.000 2.343 45 G HA2 0.359 4.319 3.960 0.000 0.000 0.289 45 G HA3 0.359 4.319 3.960 0.000 0.000 0.289 45 G C -1.952 172.576 174.900 -0.619 0.000 1.295 45 G CA -0.963 43.538 45.100 -0.999 0.000 0.869 45 G HN 0.112 nan 8.290 nan 0.000 0.522 46 I N -0.472 119.915 120.570 -0.306 0.000 2.769 46 I HA 0.591 4.761 4.170 0.000 0.000 0.298 46 I C -0.587 175.484 176.117 -0.076 0.000 1.128 46 I CA -1.234 59.997 61.300 -0.116 0.000 1.031 46 I CB 2.459 40.458 38.000 -0.002 0.000 1.235 46 I HN 0.353 nan 8.210 nan 0.000 0.423 47 V N 5.948 125.807 119.914 -0.091 0.000 2.540 47 V HA 0.518 4.638 4.120 0.000 0.000 0.302 47 V C -0.433 175.497 176.094 -0.273 0.000 1.035 47 V CA -0.538 61.648 62.300 -0.189 0.000 0.873 47 V CB 2.195 33.925 31.823 -0.155 0.000 0.992 47 V HN 0.437 nan 8.190 nan 0.000 0.428 48 L N 4.161 125.128 121.223 -0.427 0.000 2.349 48 L HA 0.891 5.231 4.340 0.000 0.000 0.278 48 L C -0.111 176.342 176.870 -0.695 0.000 0.996 48 L CA -0.451 54.151 54.840 -0.397 0.000 0.825 48 L CB 1.862 43.776 42.059 -0.241 0.000 1.243 48 L HN 0.775 nan 8.230 nan 0.000 0.412 49 A N 3.135 125.620 122.820 -0.559 0.000 2.414 49 A HA 0.979 5.299 4.320 0.000 0.000 0.306 49 A C -1.060 176.400 177.584 -0.207 0.000 1.054 49 A CA -0.403 51.311 52.037 -0.538 0.000 0.724 49 A CB 1.992 20.723 19.000 -0.449 0.000 1.267 49 A HN 0.751 nan 8.150 nan 0.000 0.418 50 A N 1.141 123.900 122.820 -0.103 0.000 2.520 50 A HA 0.711 5.031 4.320 0.000 0.000 0.298 50 A C -0.830 176.746 177.584 -0.014 0.000 1.051 50 A CA -0.415 51.588 52.037 -0.057 0.000 0.690 50 A CB 1.171 20.133 19.000 -0.064 0.000 1.281 50 A HN 0.855 nan 8.150 nan 0.000 0.402 51 E N 1.352 121.543 120.200 -0.015 0.000 2.146 51 E HA 0.350 4.700 4.350 0.000 0.000 0.282 51 E C -0.406 176.185 176.600 -0.015 0.000 0.989 51 E CA -0.566 55.829 56.400 -0.007 0.000 0.799 51 E CB 0.590 30.286 29.700 -0.007 0.000 1.088 51 E HN 0.540 nan 8.360 nan 0.000 0.397 52 R N 3.733 124.222 120.500 -0.018 0.000 2.343 52 R HA 0.057 4.397 4.340 0.000 0.000 0.326 52 R C 0.161 176.450 176.300 -0.019 0.000 1.055 52 R CA 0.019 56.105 56.100 -0.022 0.000 0.961 52 R CB 0.511 30.790 30.300 -0.034 0.000 0.978 52 R HN 0.321 nan 8.270 nan 0.000 0.443 53 K N 3.293 123.686 120.400 -0.012 0.000 2.322 53 K HA 0.092 4.412 4.320 0.000 0.000 0.283 53 K C -0.537 176.057 176.600 -0.011 0.000 1.042 53 K CA -0.226 56.056 56.287 -0.008 0.000 0.958 53 K CB 0.619 33.118 32.500 -0.001 0.000 0.984 53 K HN 0.317 nan 8.250 nan 0.000 0.473 54 V N 1.907 121.813 119.914 -0.013 0.000 3.636 54 V HA -0.264 3.856 4.120 0.000 0.000 0.518 54 V C -0.449 175.632 176.094 -0.021 0.000 0.682 54 V CA 1.249 63.540 62.300 -0.015 0.000 2.073 54 V CB -1.386 30.431 31.823 -0.011 0.000 2.488 54 V HN 1.139 nan 8.190 nan 0.000 0.513 55 T N 1.575 116.114 114.554 -0.025 0.000 2.853 55 T HA 0.819 5.169 4.350 0.000 0.000 0.311 55 T C -0.664 174.018 174.700 -0.029 0.000 1.307 55 T CA -0.113 61.968 62.100 -0.033 0.000 1.019 55 T CB 2.112 70.950 68.868 -0.050 0.000 1.264 55 T HN 1.685 nan 8.240 nan 0.000 0.497 56 S N -0.759 114.923 115.700 -0.030 0.000 2.627 56 S HA 0.583 5.053 4.470 0.000 0.000 0.283 56 S C 1.082 175.667 174.600 -0.026 0.000 1.127 56 S CA -0.261 57.926 58.200 -0.023 0.000 0.863 56 S CB 1.463 64.654 63.200 -0.016 0.000 1.121 56 S HN 0.782 nan 8.310 nan 0.000 0.479 57 T N 2.585 117.129 114.554 -0.017 0.000 2.788 57 T HA -0.032 4.318 4.350 0.000 0.000 0.268 57 T C 1.392 176.086 174.700 -0.010 0.000 1.044 57 T CA 1.186 63.278 62.100 -0.013 0.000 1.139 57 T CB -0.263 68.602 68.868 -0.005 0.000 0.867 57 T HN 0.388 nan 8.240 nan 0.000 0.454 58 L N 0.329 121.548 121.223 -0.008 0.000 2.478 58 L HA 0.310 4.650 4.340 0.000 0.000 0.223 58 L C 0.661 177.527 176.870 -0.006 0.000 1.140 58 L CA 0.095 54.932 54.840 -0.004 0.000 0.842 58 L CB -1.401 40.657 42.059 -0.002 0.000 0.953 58 L HN 0.268 nan 8.230 nan 0.000 0.452 59 L N 0.854 122.069 121.223 -0.013 0.000 2.499 59 L HA 0.056 4.396 4.340 0.000 0.000 0.273 59 L C 0.518 177.379 176.870 -0.014 0.000 1.195 59 L CA 0.150 54.982 54.840 -0.015 0.000 0.882 59 L CB 0.182 42.227 42.059 -0.024 0.000 1.133 59 L HN 0.075 nan 8.230 nan 0.000 0.483 60 E N 3.433 123.630 120.200 -0.006 0.000 2.129 60 E HA 0.049 4.399 4.350 0.000 0.000 0.283 60 E C 0.376 176.973 176.600 -0.005 0.000 1.080 60 E CA 0.527 56.926 56.400 -0.000 0.000 0.867 60 E CB 0.782 30.485 29.700 0.006 0.000 1.056 60 E HN 0.706 nan 8.360 nan 0.000 0.404 61 Q N 3.086 122.881 119.800 -0.009 0.000 2.376 61 Q HA -0.043 4.297 4.340 0.000 0.000 0.206 61 Q C -0.083 175.923 176.000 0.010 0.000 0.921 61 Q CA 0.501 56.295 55.803 -0.015 0.000 0.911 61 Q CB 0.418 29.127 28.738 -0.048 0.000 1.032 61 Q HN 0.563 nan 8.270 nan 0.000 0.510 62 D N 0.857 121.272 120.400 0.025 0.000 2.403 62 D HA 0.023 4.663 4.640 0.000 0.000 0.260 62 D C -0.228 176.086 176.300 0.023 0.000 1.243 62 D CA 0.280 54.301 54.000 0.034 0.000 0.918 62 D CB -0.122 40.702 40.800 0.039 0.000 0.939 62 D HN 0.062 nan 8.370 nan 0.000 0.507 63 S N -0.824 114.875 115.700 -0.002 0.000 3.535 63 S HA -0.195 4.275 4.470 0.000 0.000 0.851 63 S C -0.399 174.175 174.600 -0.043 0.000 1.248 63 S CA 0.565 58.756 58.200 -0.014 0.000 0.856 63 S CB -0.171 63.019 63.200 -0.016 0.000 0.517 63 S HN 0.274 nan 8.310 nan 0.000 0.312 64 T N 2.841 117.354 114.554 -0.069 0.000 4.266 64 T HA 0.418 4.768 4.350 0.000 0.000 0.368 64 T C 0.083 174.683 174.700 -0.167 0.000 0.992 64 T CA -0.032 61.960 62.100 -0.180 0.000 1.044 64 T CB 1.049 69.751 68.868 -0.277 0.000 1.150 64 T HN 0.768 nan 8.240 nan 0.000 0.470 65 E N 1.233 121.356 120.200 -0.129 0.000 2.639 65 E HA 0.316 4.666 4.350 0.000 0.000 0.225 65 E C 0.889 177.536 176.600 0.078 0.000 0.921 65 E CA -0.441 55.977 56.400 0.029 0.000 1.184 65 E CB 0.548 30.269 29.700 0.035 0.000 1.160 65 E HN 0.375 nan 8.360 nan 0.000 0.547 66 K N -0.056 120.302 120.400 -0.069 0.000 2.548 66 K HA 0.250 4.570 4.320 0.000 0.000 0.209 66 K C -0.444 176.145 176.600 -0.019 0.000 1.420 66 K CA -0.238 56.059 56.287 0.016 0.000 0.985 66 K CB 1.104 33.595 32.500 -0.015 0.000 1.249 66 K HN -0.068 nan 8.250 nan 0.000 0.557 67 L N 1.770 122.855 121.223 -0.230 0.000 2.298 67 L HA 0.391 4.731 4.340 0.000 0.000 0.284 67 L C -1.227 175.427 176.870 -0.359 0.000 1.013 67 L CA -0.485 54.246 54.840 -0.180 0.000 0.824 67 L CB 0.595 42.568 42.059 -0.143 0.000 1.221 67 L HN 0.002 nan 8.230 nan 0.000 0.418 68 Y N 1.925 122.222 120.300 -0.004 0.000 2.425 68 Y HA 0.448 4.998 4.550 0.000 0.000 0.344 68 Y C 0.159 176.048 175.900 -0.017 0.000 0.969 68 Y CA -0.880 57.218 58.100 -0.004 0.000 1.052 68 Y CB 2.082 40.543 38.460 0.002 0.000 1.215 68 Y HN 0.370 nan 8.280 nan 0.000 0.451 69 K N 3.161 123.647 120.400 0.143 0.000 2.258 69 K HA 0.366 4.686 4.320 0.000 0.000 0.284 69 K C -0.034 176.610 176.600 0.075 0.000 1.051 69 K CA -0.042 56.293 56.287 0.079 0.000 0.923 69 K CB 0.501 33.033 32.500 0.054 0.000 1.046 69 K HN 0.840 nan 8.250 nan 0.000 0.474 70 L N 2.592 123.842 121.223 0.044 0.000 2.316 70 L HA 0.185 4.525 4.340 0.000 0.000 0.207 70 L C 1.028 177.910 176.870 0.020 0.000 1.070 70 L CA 0.292 55.142 54.840 0.017 0.000 0.820 70 L CB 0.047 42.101 42.059 -0.007 0.000 0.992 70 L HN 0.714 nan 8.230 nan 0.000 0.466 71 N N -1.562 117.155 118.700 0.029 0.000 3.229 71 N HA 0.119 4.860 4.740 0.000 0.000 0.315 71 N C -0.547 174.988 175.510 0.042 0.000 1.520 71 N CA -0.639 52.429 53.050 0.030 0.000 0.769 71 N CB 1.852 40.352 38.487 0.022 0.000 1.766 71 N HN -0.197 nan 8.380 nan 0.000 0.618 72 D N 0.085 120.514 120.400 0.048 0.000 2.349 72 D HA 0.096 4.736 4.640 0.000 0.000 0.215 72 D C 0.123 176.462 176.300 0.066 0.000 1.016 72 D CA 1.009 55.042 54.000 0.056 0.000 0.870 72 D CB 0.393 41.231 40.800 0.063 0.000 0.917 72 D HN 0.344 nan 8.370 nan 0.000 0.524 73 K N -0.445 120.000 120.400 0.075 0.000 2.477 73 K HA 0.307 4.627 4.320 0.000 0.000 0.208 73 K C 0.221 176.893 176.600 0.119 0.000 1.117 73 K CA 0.061 56.415 56.287 0.111 0.000 1.039 73 K CB 2.044 34.628 32.500 0.140 0.000 0.937 73 K HN -0.019 nan 8.250 nan 0.000 0.570 74 I N 0.964 121.584 120.570 0.084 0.000 2.619 74 I HA 0.499 4.669 4.170 0.000 0.000 0.292 74 I C -1.096 175.065 176.117 0.074 0.000 1.100 74 I CA -1.035 60.319 61.300 0.090 0.000 1.043 74 I CB 2.200 40.237 38.000 0.062 0.000 1.239 74 I HN -0.099 nan 8.210 nan 0.000 0.420 75 A N 4.900 127.771 122.820 0.085 0.000 2.566 75 A HA 0.938 5.258 4.320 0.000 0.000 0.292 75 A C -1.146 176.462 177.584 0.042 0.000 1.112 75 A CA -0.647 51.423 52.037 0.055 0.000 0.707 75 A CB 2.158 21.180 19.000 0.036 0.000 1.302 75 A HN 0.662 nan 8.150 nan 0.000 0.409 76 V N -2.349 117.568 119.914 0.005 0.000 2.962 76 V HA 0.975 5.095 4.120 0.000 0.000 0.313 76 V C -0.079 176.038 176.094 0.039 0.000 1.099 76 V CA -0.423 61.841 62.300 -0.060 0.000 0.971 76 V CB 1.331 32.977 31.823 -0.296 0.000 1.028 76 V HN 2.090 nan 8.190 nan 0.000 0.430 77 A N 2.567 125.403 122.820 0.027 0.000 2.318 77 A HA 0.875 5.195 4.320 0.000 0.000 0.324 77 A C -0.556 177.089 177.584 0.102 0.000 1.170 77 A CA -0.689 51.372 52.037 0.040 0.000 0.810 77 A CB 1.489 20.466 19.000 -0.037 0.000 1.198 77 A HN 1.284 nan 8.150 nan 0.000 0.484 78 V N 1.188 121.172 119.914 0.115 0.000 2.547 78 V HA 0.740 4.860 4.120 0.000 0.000 0.299 78 V C 0.361 176.425 176.094 -0.050 0.000 1.040 78 V CA -0.064 62.257 62.300 0.035 0.000 0.913 78 V CB 1.569 33.464 31.823 0.119 0.000 0.992 78 V HN 1.248 nan 8.190 nan 0.000 0.449 79 A N 3.160 125.896 122.820 -0.140 0.000 2.411 79 A HA 0.941 5.261 4.320 0.000 0.000 0.285 79 A C 0.131 177.633 177.584 -0.137 0.000 1.129 79 A CA 0.259 52.230 52.037 -0.110 0.000 0.736 79 A CB 1.115 20.052 19.000 -0.104 0.000 1.186 79 A HN 1.770 nan 8.150 nan 0.000 0.445 80 G N 0.693 109.439 108.800 -0.089 0.000 2.260 80 G HA2 0.312 4.272 3.960 0.000 0.000 0.250 80 G HA3 0.312 4.272 3.960 0.000 0.000 0.250 80 G C -1.351 173.519 174.900 -0.050 0.000 1.340 80 G CA -0.972 44.082 45.100 -0.076 0.000 1.056 80 G HN 0.848 nan 8.290 nan 0.000 0.471 81 L N 2.349 123.546 121.223 -0.043 0.000 2.530 81 L HA 0.256 4.596 4.340 0.000 0.000 0.273 81 L C 2.211 179.069 176.870 -0.020 0.000 1.141 81 L CA 0.997 55.827 54.840 -0.018 0.000 0.905 81 L CB -0.339 41.718 42.059 -0.004 0.000 1.202 81 L HN 0.777 nan 8.230 nan 0.000 0.473 82 T N 2.727 117.283 114.554 0.004 0.000 2.684 82 T HA -0.221 4.129 4.350 0.000 0.000 0.267 82 T C 1.887 176.591 174.700 0.007 0.000 1.036 82 T CA 1.797 63.911 62.100 0.024 0.000 1.148 82 T CB 0.133 69.040 68.868 0.064 0.000 0.863 82 T HN 0.741 nan 8.240 nan 0.000 0.436 83 A N 1.905 124.736 122.820 0.017 0.000 1.908 83 A HA -0.185 4.135 4.320 0.000 0.000 0.218 83 A C 2.091 179.696 177.584 0.035 0.000 1.181 83 A CA 2.007 54.056 52.037 0.021 0.000 0.627 83 A CB -0.755 18.260 19.000 0.025 0.000 0.818 83 A HN 0.385 nan 8.150 nan 0.000 0.445 84 D N -0.064 120.369 120.400 0.054 0.000 2.117 84 D HA -0.006 4.634 4.640 0.000 0.000 0.197 84 D C 2.239 178.576 176.300 0.062 0.000 0.987 84 D CA 1.475 55.568 54.000 0.156 0.000 0.829 84 D CB -0.411 40.504 40.800 0.191 0.000 0.961 84 D HN 0.427 nan 8.370 nan 0.000 0.460 85 A N 1.103 123.902 122.820 -0.035 0.000 1.883 85 A HA -0.228 4.092 4.320 0.000 0.000 0.217 85 A C 2.039 179.583 177.584 -0.067 0.000 1.186 85 A CA 1.514 53.514 52.037 -0.063 0.000 0.624 85 A CB -0.567 18.369 19.000 -0.106 0.000 0.822 85 A HN 0.174 nan 8.150 nan 0.000 0.444 86 E N -0.386 119.735 120.200 -0.133 0.000 2.085 86 E HA -0.193 4.157 4.350 0.000 0.000 0.194 86 E C 1.965 178.511 176.600 -0.090 0.000 0.994 86 E CA 1.213 57.510 56.400 -0.172 0.000 0.801 86 E CB -0.320 29.314 29.700 -0.111 0.000 0.743 86 E HN 0.548 nan 8.360 nan 0.000 0.453 87 I N 1.126 121.678 120.570 -0.030 0.000 2.127 87 I HA -0.276 3.894 4.170 0.000 0.000 0.241 87 I C 2.517 178.583 176.117 -0.085 0.000 1.075 87 I CA 1.326 62.622 61.300 -0.005 0.000 1.334 87 I CB -1.086 36.984 38.000 0.116 0.000 1.040 87 I HN 0.160 nan 8.210 nan 0.000 0.405 88 L N -0.011 121.109 121.223 -0.171 0.000 2.056 88 L HA -0.196 4.144 4.340 0.000 0.000 0.207 88 L C 2.619 179.405 176.870 -0.140 0.000 1.078 88 L CA 1.043 55.759 54.840 -0.207 0.000 0.749 88 L CB -0.431 41.526 42.059 -0.170 0.000 0.901 88 L HN 0.161 nan 8.230 nan 0.000 0.433 89 I N 0.280 120.774 120.570 -0.127 0.000 2.163 89 I HA -0.339 3.831 4.170 0.000 0.000 0.243 89 I C 2.310 178.355 176.117 -0.121 0.000 1.085 89 I CA 1.922 63.109 61.300 -0.188 0.000 1.347 89 I CB -0.784 37.056 38.000 -0.267 0.000 1.044 89 I HN 0.416 nan 8.210 nan 0.000 0.408 90 N N 0.947 119.593 118.700 -0.089 0.000 2.120 90 N HA -0.209 4.531 4.740 0.000 0.000 0.188 90 N C 1.883 177.378 175.510 -0.025 0.000 1.024 90 N CA 2.513 55.538 53.050 -0.043 0.000 0.852 90 N CB -0.171 38.302 38.487 -0.023 0.000 1.003 90 N HN 0.453 nan 8.380 nan 0.000 0.424 91 T N -2.689 111.845 114.554 -0.034 0.000 2.867 91 T HA 0.055 4.405 4.350 0.000 0.000 0.268 91 T C 1.898 176.599 174.700 0.001 0.000 1.057 91 T CA 1.141 63.234 62.100 -0.011 0.000 1.136 91 T CB -0.637 68.216 68.868 -0.024 0.000 0.874 91 T HN 0.237 nan 8.240 nan 0.000 0.466 92 A N 1.986 124.784 122.820 -0.037 0.000 1.902 92 A HA 0.012 4.332 4.320 0.000 0.000 0.217 92 A C 2.605 180.196 177.584 0.012 0.000 1.181 92 A CA 1.346 53.372 52.037 -0.020 0.000 0.623 92 A CB -0.667 18.272 19.000 -0.102 0.000 0.818 92 A HN 0.562 nan 8.150 nan 0.000 0.443 93 R N -0.926 119.569 120.500 -0.008 0.000 2.096 93 R HA -0.078 4.262 4.340 0.000 0.000 0.235 93 R C 1.895 178.212 176.300 0.029 0.000 1.127 93 R CA 1.553 57.657 56.100 0.006 0.000 0.968 93 R CB -0.456 29.847 30.300 0.004 0.000 0.861 93 R HN 0.543 nan 8.270 nan 0.000 0.440 94 I N -0.707 119.889 120.570 0.044 0.000 2.252 94 I HA -0.251 3.920 4.170 0.000 0.000 0.245 94 I C 2.419 178.598 176.117 0.103 0.000 1.102 94 I CA 1.327 62.664 61.300 0.061 0.000 1.385 94 I CB -0.271 37.764 38.000 0.057 0.000 1.064 94 I HN 0.153 nan 8.210 nan 0.000 0.414 95 H N 1.046 120.123 119.070 0.010 0.000 2.387 95 H HA -0.133 4.423 4.556 0.000 0.000 0.299 95 H C 2.118 177.483 175.328 0.061 0.000 1.099 95 H CA 1.608 57.673 56.048 0.029 0.000 1.315 95 H CB -0.174 29.587 29.762 -0.002 0.000 1.380 95 H HN 0.300 nan 8.280 nan 0.000 0.513 96 A N 0.474 123.253 122.820 -0.069 0.000 1.877 96 A HA -0.195 4.125 4.320 0.000 0.000 0.216 96 A C 2.310 179.892 177.584 -0.004 0.000 1.186 96 A CA 1.702 53.677 52.037 -0.103 0.000 0.620 96 A CB -0.397 18.571 19.000 -0.053 0.000 0.822 96 A HN 0.460 nan 8.150 nan 0.000 0.443 97 Q N 0.194 120.006 119.800 0.020 0.000 2.124 97 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 97 Q C 1.812 177.834 176.000 0.037 0.000 0.977 97 Q CA 1.422 57.246 55.803 0.035 0.000 0.850 97 Q CB -0.625 28.131 28.738 0.031 0.000 0.901 97 Q HN 0.673 nan 8.270 nan 0.000 0.429 98 N N 0.004 118.730 118.700 0.044 0.000 2.120 98 N HA -0.167 4.573 4.740 0.000 0.000 0.188 98 N C 1.681 177.196 175.510 0.009 0.000 1.024 98 N CA 0.964 54.035 53.050 0.035 0.000 0.852 98 N CB -0.524 38.018 38.487 0.092 0.000 1.003 98 N HN 0.320 nan 8.380 nan 0.000 0.424 99 Y N 1.283 121.536 120.300 -0.079 0.000 2.145 99 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 99 Y C 2.301 178.224 175.900 0.038 0.000 1.145 99 Y CA 1.139 59.230 58.100 -0.014 0.000 1.148 99 Y CB -0.457 37.935 38.460 -0.113 0.000 0.981 99 Y HN -0.015 nan 8.280 nan 0.000 0.507 100 L N 1.228 122.560 121.223 0.183 0.000 2.012 100 L HA -0.224 4.116 4.340 0.000 0.000 0.210 100 L C 2.375 179.248 176.870 0.005 0.000 1.073 100 L CA 2.294 57.205 54.840 0.119 0.000 0.748 100 L CB -1.024 41.093 42.059 0.096 0.000 0.891 100 L HN 0.271 nan 8.230 nan 0.000 0.431 101 K N -1.701 118.680 120.400 -0.031 0.000 2.097 101 K HA -0.144 4.176 4.320 0.000 0.000 0.206 101 K C 1.811 178.318 176.600 -0.154 0.000 1.049 101 K CA 1.761 58.007 56.287 -0.068 0.000 0.933 101 K CB -0.104 32.363 32.500 -0.055 0.000 0.717 101 K HN 0.422 nan 8.250 nan 0.000 0.442 102 T N -0.398 113.991 114.554 -0.275 0.000 2.812 102 T HA -0.086 4.264 4.350 0.000 0.000 0.264 102 T C 0.904 175.224 174.700 -0.634 0.000 1.042 102 T CA 1.245 63.029 62.100 -0.526 0.000 1.140 102 T CB -0.151 68.222 68.868 -0.826 0.000 0.870 102 T HN 0.274 nan 8.240 nan 0.000 0.445 103 Y N 0.344 120.470 120.300 -0.290 0.000 2.445 103 Y HA 0.398 4.948 4.550 0.000 0.000 0.247 103 Y C 0.970 176.797 175.900 -0.121 0.000 1.129 103 Y CA -1.014 56.940 58.100 -0.244 0.000 1.251 103 Y CB 0.006 38.217 38.460 -0.415 0.000 1.176 103 Y HN 0.033 nan 8.280 nan 0.000 0.522 104 N N 2.034 120.751 118.700 0.029 0.000 2.740 104 N HA -0.215 4.525 4.740 0.000 0.000 0.248 104 N C -0.919 174.642 175.510 0.084 0.000 1.062 104 N CA 1.188 54.265 53.050 0.045 0.000 0.704 104 N CB -1.049 37.453 38.487 0.024 0.000 0.968 104 N HN 0.576 nan 8.380 nan 0.000 0.547 105 E N -0.355 119.929 120.200 0.140 0.000 2.352 105 E HA 0.206 4.556 4.350 0.000 0.000 0.280 105 E C -1.249 175.500 176.600 0.248 0.000 0.930 105 E CA -0.809 55.692 56.400 0.168 0.000 0.765 105 E CB 1.428 31.232 29.700 0.173 0.000 1.219 105 E HN 0.017 nan 8.360 nan 0.000 0.434 106 D N 1.779 122.271 120.400 0.153 0.000 2.399 106 D HA 0.088 4.728 4.640 0.000 0.000 0.241 106 D C 0.091 176.411 176.300 0.034 0.000 1.133 106 D CA 0.142 54.206 54.000 0.107 0.000 0.890 106 D CB 0.937 41.772 40.800 0.058 0.000 1.201 106 D HN 0.370 nan 8.370 nan 0.000 0.432 107 I N 2.429 122.914 120.570 -0.141 0.000 2.618 107 I HA 0.044 4.214 4.170 0.000 0.000 0.284 107 I C -2.147 173.698 176.117 -0.454 0.000 1.146 107 I CA -1.365 59.518 61.300 -0.695 0.000 1.425 107 I CB 0.718 38.286 38.000 -0.719 0.000 1.383 107 I HN 0.036 nan 8.210 nan 0.000 0.562 108 P HA -0.029 nan 4.420 nan 0.000 0.266 108 P C 0.851 178.009 177.300 -0.237 0.000 1.195 108 P CA -0.226 62.718 63.100 -0.260 0.000 0.768 108 P CB 0.765 32.334 31.700 -0.219 0.000 0.838 109 V N 2.970 122.807 119.914 -0.128 0.000 2.282 109 V HA -0.283 3.837 4.120 0.000 0.000 0.249 109 V C 2.174 178.085 176.094 -0.305 0.000 1.057 109 V CA 2.211 64.437 62.300 -0.123 0.000 1.032 109 V CB -1.004 30.855 31.823 0.061 0.000 0.645 109 V HN 0.718 nan 8.190 nan 0.000 0.447 110 E N -0.049 119.980 120.200 -0.286 0.000 2.077 110 E HA -0.212 4.138 4.350 0.000 0.000 0.193 110 E C 2.233 178.549 176.600 -0.474 0.000 0.989 110 E CA 1.537 57.611 56.400 -0.543 0.000 0.800 110 E CB -0.159 29.383 29.700 -0.264 0.000 0.746 110 E HN 0.628 nan 8.360 nan 0.000 0.452 111 I N 1.236 121.625 120.570 -0.301 0.000 2.194 111 I HA -0.299 3.871 4.170 0.000 0.000 0.246 111 I C 2.685 178.670 176.117 -0.221 0.000 1.093 111 I CA 0.946 62.108 61.300 -0.230 0.000 1.355 111 I CB -0.271 37.587 38.000 -0.236 0.000 1.046 111 I HN 0.293 nan 8.210 nan 0.000 0.413 112 L N 0.171 121.222 121.223 -0.286 0.000 2.109 112 L HA -0.150 4.190 4.340 0.000 0.000 0.207 112 L C 2.491 179.143 176.870 -0.363 0.000 1.086 112 L CA 1.096 55.818 54.840 -0.197 0.000 0.760 112 L CB -0.011 41.919 42.059 -0.214 0.000 0.910 112 L HN -0.038 nan 8.230 nan 0.000 0.437 113 V N 0.259 119.768 119.914 -0.675 0.000 2.358 113 V HA -0.266 3.854 4.120 0.000 0.000 0.246 113 V C 2.741 178.290 176.094 -0.909 0.000 1.047 113 V CA 2.064 63.729 62.300 -1.059 0.000 1.035 113 V CB -0.755 30.154 31.823 -1.525 0.000 0.658 113 V HN 0.509 nan 8.190 nan 0.000 0.452 114 R N 0.136 120.115 120.500 -0.868 0.000 2.081 114 R HA -0.214 4.126 4.340 0.000 0.000 0.235 114 R C 2.465 178.589 176.300 -0.293 0.000 1.131 114 R CA 1.812 57.522 56.100 -0.649 0.000 0.960 114 R CB -0.214 29.872 30.300 -0.357 0.000 0.856 114 R HN 0.338 nan 8.270 nan 0.000 0.436 115 R N 1.017 121.372 120.500 -0.241 0.000 2.073 115 R HA -0.053 4.287 4.340 0.000 0.000 0.234 115 R C 2.215 178.416 176.300 -0.166 0.000 1.134 115 R CA 1.499 57.479 56.100 -0.200 0.000 0.952 115 R CB -0.962 29.151 30.300 -0.311 0.000 0.850 115 R HN 0.329 nan 8.270 nan 0.000 0.433 116 L N -0.077 121.046 121.223 -0.167 0.000 2.046 116 L HA -0.157 4.183 4.340 0.000 0.000 0.208 116 L C 2.065 178.916 176.870 -0.031 0.000 1.077 116 L CA 1.783 56.566 54.840 -0.096 0.000 0.747 116 L CB -0.269 41.750 42.059 -0.066 0.000 0.896 116 L HN 0.274 nan 8.230 nan 0.000 0.432 117 S N -0.575 115.096 115.700 -0.049 0.000 2.402 117 S HA -0.172 4.298 4.470 0.000 0.000 0.229 117 S C 1.411 176.056 174.600 0.075 0.000 1.021 117 S CA 1.142 59.378 58.200 0.060 0.000 0.974 117 S CB -0.241 63.024 63.200 0.109 0.000 0.800 117 S HN 0.451 nan 8.310 nan 0.000 0.484 118 D N 1.507 121.925 120.400 0.030 0.000 2.178 118 D HA 0.024 4.664 4.640 0.000 0.000 0.202 118 D C 1.775 178.122 176.300 0.079 0.000 0.974 118 D CA 0.644 54.677 54.000 0.054 0.000 0.841 118 D CB -0.229 40.582 40.800 0.019 0.000 0.953 118 D HN 0.345 nan 8.370 nan 0.000 0.478 119 I N 0.703 121.309 120.570 0.060 0.000 2.252 119 I HA -0.233 3.937 4.170 0.000 0.000 0.245 119 I C 2.187 178.435 176.117 0.218 0.000 1.102 119 I CA 0.993 62.367 61.300 0.124 0.000 1.385 119 I CB -0.155 37.873 38.000 0.047 0.000 1.064 119 I HN -0.027 nan 8.210 nan 0.000 0.414 120 K N 0.308 120.788 120.400 0.133 0.000 2.057 120 K HA -0.238 4.082 4.320 0.000 0.000 0.207 120 K C 2.198 178.919 176.600 0.201 0.000 1.049 120 K CA 1.155 57.549 56.287 0.178 0.000 0.931 120 K CB -0.257 32.316 32.500 0.121 0.000 0.714 120 K HN 0.251 nan 8.250 nan 0.000 0.440 121 Q N 0.800 120.684 119.800 0.140 0.000 2.135 121 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 121 Q C 2.030 178.058 176.000 0.047 0.000 0.981 121 Q CA 2.052 57.911 55.803 0.094 0.000 0.856 121 Q CB -0.407 28.383 28.738 0.087 0.000 0.902 121 Q HN 0.417 nan 8.270 nan 0.000 0.425 122 G N -0.379 108.463 108.800 0.070 0.000 2.459 122 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 122 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 122 G C 0.981 175.666 174.900 -0.358 0.000 1.183 122 G CA 0.889 45.903 45.100 -0.144 0.000 0.776 122 G HN 0.427 nan 8.290 nan 0.000 0.552 123 Y N 1.026 121.239 120.300 -0.145 0.000 2.651 123 Y HA -0.002 4.548 4.550 0.000 0.000 0.293 123 Y C 2.923 178.729 175.900 -0.156 0.000 1.151 123 Y CA 1.294 59.316 58.100 -0.130 0.000 1.362 123 Y CB -0.174 38.280 38.460 -0.010 0.000 0.973 123 Y HN 0.141 nan 8.280 nan 0.000 0.561 124 T N -1.660 112.864 114.554 -0.051 0.000 3.037 124 T HA -0.040 4.310 4.350 0.000 0.000 0.251 124 T C 1.670 176.269 174.700 -0.168 0.000 1.079 124 T CA 0.679 62.728 62.100 -0.085 0.000 1.067 124 T CB 0.216 69.061 68.868 -0.039 0.000 0.948 124 T HN 0.362 nan 8.240 nan 0.000 0.496 125 Q N -0.026 119.631 119.800 -0.238 0.000 2.245 125 Q HA 0.123 4.463 4.340 0.000 0.000 0.250 125 Q C -0.350 175.591 176.000 -0.098 0.000 0.830 125 Q CA -0.079 55.625 55.803 -0.166 0.000 0.950 125 Q CB 0.636 29.345 28.738 -0.050 0.000 1.124 125 Q HN 0.739 nan 8.270 nan 0.000 0.502 126 H N -5.167 113.856 119.070 -0.078 0.000 2.981 126 H HA 0.598 5.154 4.556 0.000 0.000 0.327 126 H C 0.362 175.610 175.328 -0.132 0.000 1.342 126 H CA -0.274 55.722 56.048 -0.087 0.000 1.123 126 H CB 0.860 30.580 29.762 -0.071 0.000 1.851 126 H HN 0.017 nan 8.280 nan 0.000 0.531 127 G N -0.756 108.081 108.800 0.062 0.000 2.258 127 G HA2 0.025 3.986 3.960 0.000 0.000 0.233 127 G HA3 0.025 3.986 3.960 0.000 0.000 0.233 127 G C 1.347 176.209 174.900 -0.063 0.000 1.006 127 G CA 0.840 45.921 45.100 -0.032 0.000 0.620 127 G HN 2.049 nan 8.290 nan 0.000 0.511 128 G N -0.295 108.469 108.800 -0.061 0.000 2.203 128 G HA2 -0.180 3.780 3.960 0.000 0.000 0.263 128 G HA3 -0.180 3.780 3.960 0.000 0.000 0.263 128 G C 0.310 175.187 174.900 -0.039 0.000 1.012 128 G CA 1.077 46.153 45.100 -0.041 0.000 0.749 128 G HN 1.420 nan 8.290 nan 0.000 0.512 129 L N -0.567 120.620 121.223 -0.060 0.000 2.334 129 L HA 0.629 4.969 4.340 0.000 0.000 0.270 129 L C 1.301 178.182 176.870 0.018 0.000 1.018 129 L CA -1.487 53.343 54.840 -0.017 0.000 0.811 129 L CB 1.242 43.297 42.059 -0.008 0.000 1.271 129 L HN 0.405 nan 8.230 nan 0.000 0.443 130 R N 0.754 121.254 120.500 -0.001 0.000 2.643 130 R HA 0.375 4.715 4.340 0.000 0.000 0.270 130 R C -2.607 173.659 176.300 -0.056 0.000 1.061 130 R CA -1.233 54.852 56.100 -0.024 0.000 1.107 130 R CB -0.276 29.996 30.300 -0.047 0.000 0.999 130 R HN 0.222 nan 8.270 nan 0.000 0.460 131 P HA 0.099 nan 4.420 nan 0.000 0.275 131 P C -0.960 176.203 177.300 -0.227 0.000 1.266 131 P CA -0.431 62.629 63.100 -0.066 0.000 0.793 131 P CB 0.318 32.036 31.700 0.030 0.000 1.074 132 F N -0.586 119.263 119.950 -0.167 0.000 2.420 132 F HA 0.365 4.892 4.527 0.000 0.000 0.352 132 F C 1.681 177.407 175.800 -0.123 0.000 1.108 132 F CA 0.089 57.984 58.000 -0.175 0.000 1.162 132 F CB 0.085 38.949 39.000 -0.226 0.000 1.118 132 F HN 0.248 nan 8.300 nan 0.000 0.510 133 G N 3.460 112.287 108.800 0.044 0.000 3.213 133 G HA2 0.435 4.395 3.960 0.000 0.000 0.263 133 G HA3 0.435 4.395 3.960 0.000 0.000 0.263 133 G C -0.784 174.087 174.900 -0.048 0.000 0.829 133 G CA -0.068 45.034 45.100 0.004 0.000 1.983 133 G HN 0.434 nan 8.290 nan 0.000 0.616 134 V N -0.068 119.789 119.914 -0.095 0.000 2.888 134 V HA 0.641 4.761 4.120 0.000 0.000 0.309 134 V C -0.349 175.541 176.094 -0.339 0.000 1.114 134 V CA -0.772 61.358 62.300 -0.283 0.000 0.940 134 V CB 2.415 33.959 31.823 -0.465 0.000 1.021 134 V HN 0.319 nan 8.190 nan 0.000 0.426 135 S N 2.765 118.219 115.700 -0.409 0.000 2.538 135 S HA 0.809 5.279 4.470 0.000 0.000 0.288 135 S C -1.188 173.173 174.600 -0.398 0.000 1.108 135 S CA -0.348 57.681 58.200 -0.285 0.000 0.971 135 S CB 1.178 64.297 63.200 -0.134 0.000 1.041 135 S HN 0.466 nan 8.310 nan 0.000 0.483 136 F N 2.037 121.909 119.950 -0.130 0.000 2.522 136 F HA 0.620 5.147 4.527 0.000 0.000 0.324 136 F C 0.039 175.671 175.800 -0.279 0.000 1.077 136 F CA -0.923 56.885 58.000 -0.319 0.000 0.944 136 F CB 1.304 39.875 39.000 -0.715 0.000 1.175 136 F HN 0.283 nan 8.300 nan 0.000 0.468 137 I N 2.947 123.484 120.570 -0.055 0.000 2.382 137 I HA 0.260 4.430 4.170 0.000 0.000 0.286 137 I C -1.314 174.776 176.117 -0.044 0.000 1.002 137 I CA -0.771 60.537 61.300 0.012 0.000 1.135 137 I CB 1.243 39.237 38.000 -0.010 0.000 1.288 137 I HN 0.452 nan 8.210 nan 0.000 0.448 138 Y N 4.873 125.273 120.300 0.167 0.000 2.328 138 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 138 Y C 0.425 176.411 175.900 0.142 0.000 1.008 138 Y CA -0.854 57.324 58.100 0.130 0.000 1.129 138 Y CB 1.586 40.129 38.460 0.138 0.000 1.185 138 Y HN 0.549 nan 8.280 nan 0.000 0.476 139 A N 2.690 125.651 122.820 0.235 0.000 2.285 139 A HA 0.850 5.170 4.320 0.000 0.000 0.310 139 A C 0.035 177.742 177.584 0.204 0.000 1.266 139 A CA -0.064 52.084 52.037 0.185 0.000 0.832 139 A CB 0.268 19.326 19.000 0.097 0.000 1.163 139 A HN 0.903 nan 8.150 nan 0.000 0.499 140 G N 0.036 108.981 108.800 0.242 0.000 2.682 140 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 140 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 140 G C -1.975 173.092 174.900 0.278 0.000 1.425 140 G CA -0.506 44.734 45.100 0.233 0.000 0.807 140 G HN 0.990 nan 8.290 nan 0.000 0.482 141 Y N 0.729 121.076 120.300 0.079 0.000 2.504 141 Y HA 0.575 5.125 4.550 0.000 0.000 0.344 141 Y C -1.501 174.377 175.900 -0.037 0.000 1.023 141 Y CA -0.866 57.218 58.100 -0.025 0.000 1.020 141 Y CB 2.311 40.689 38.460 -0.137 0.000 1.282 141 Y HN 0.915 nan 8.280 nan 0.000 0.454 142 D N 1.621 121.548 120.400 -0.788 0.000 2.583 142 D HA 0.186 4.826 4.640 0.000 0.000 0.248 142 D C -0.765 175.096 176.300 -0.731 0.000 1.209 142 D CA -0.660 53.062 54.000 -0.463 0.000 0.848 142 D CB 1.053 41.728 40.800 -0.208 0.000 1.431 142 D HN 0.434 nan 8.370 nan 0.000 0.436 143 D N -0.364 119.849 120.400 -0.311 0.000 2.323 143 D HA -0.069 4.571 4.640 0.000 0.000 0.239 143 D C 0.819 176.979 176.300 -0.233 0.000 1.129 143 D CA -0.008 53.863 54.000 -0.215 0.000 0.865 143 D CB 0.012 40.785 40.800 -0.046 0.000 0.913 143 D HN 0.485 nan 8.370 nan 0.000 0.517 144 R N -0.554 119.762 120.500 -0.307 0.000 2.437 144 R HA 0.337 4.677 4.340 0.000 0.000 0.257 144 R C 0.519 176.512 176.300 -0.512 0.000 0.927 144 R CA 0.207 56.062 56.100 -0.410 0.000 1.078 144 R CB 0.544 30.548 30.300 -0.494 0.000 1.161 144 R HN 0.221 nan 8.270 nan 0.000 0.529 145 G N -0.622 107.963 108.800 -0.357 0.000 2.791 145 G HA2 0.117 4.077 3.960 0.000 0.000 0.158 145 G HA3 0.117 4.077 3.960 0.000 0.000 0.158 145 G C -1.546 173.090 174.900 -0.440 0.000 1.193 145 G CA -0.685 44.040 45.100 -0.625 0.000 1.032 145 G HN 0.037 nan 8.290 nan 0.000 0.557 146 Y N 1.886 122.261 120.300 0.125 0.000 2.526 146 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 146 Y C 0.957 176.891 175.900 0.058 0.000 1.156 146 Y CA 0.473 58.677 58.100 0.173 0.000 1.419 146 Y CB 0.682 39.261 38.460 0.197 0.000 1.250 146 Y HN 0.267 nan 8.280 nan 0.000 0.540 147 Q N 2.206 122.126 119.800 0.199 0.000 2.421 147 Q HA 0.688 5.028 4.340 0.000 0.000 0.280 147 Q C -1.870 174.130 176.000 -0.000 0.000 1.085 147 Q CA -1.247 54.559 55.803 0.004 0.000 0.807 147 Q CB 2.988 31.720 28.738 -0.010 0.000 1.405 147 Q HN 0.506 nan 8.270 nan 0.000 0.419 148 L N 1.742 122.845 121.223 -0.199 0.000 2.439 148 L HA 0.558 4.898 4.340 0.000 0.000 0.270 148 L C -1.995 174.793 176.870 -0.137 0.000 0.972 148 L CA -0.184 54.637 54.840 -0.031 0.000 0.836 148 L CB 1.304 43.387 42.059 0.040 0.000 1.255 148 L HN 0.594 nan 8.230 nan 0.000 0.404 149 Y N 1.699 122.179 120.300 0.301 0.000 2.633 149 Y HA 0.818 5.368 4.550 0.000 0.000 0.339 149 Y C 0.132 176.351 175.900 0.532 0.000 1.045 149 Y CA -0.781 57.549 58.100 0.383 0.000 1.098 149 Y CB 2.587 41.166 38.460 0.197 0.000 1.296 149 Y HN 0.456 nan 8.280 nan 0.000 0.494 150 T N 1.203 116.213 114.554 0.760 0.000 2.956 150 T HA 0.604 4.954 4.350 0.000 0.000 0.312 150 T C -1.604 173.441 174.700 0.576 0.000 1.151 150 T CA -0.768 61.675 62.100 0.571 0.000 1.024 150 T CB 0.760 69.861 68.868 0.388 0.000 1.140 150 T HN 0.721 nan 8.240 nan 0.000 0.473 151 S N 3.055 119.056 115.700 0.503 0.000 2.540 151 S HA 0.834 5.304 4.470 0.000 0.000 0.275 151 S C -0.828 173.920 174.600 0.245 0.000 1.123 151 S CA -0.989 57.467 58.200 0.426 0.000 0.907 151 S CB 1.588 65.107 63.200 0.531 0.000 1.081 151 S HN 0.896 nan 8.310 nan 0.000 0.476 152 N N 0.248 119.055 118.700 0.177 0.000 2.577 152 N HA 0.670 5.410 4.740 0.000 0.000 0.285 152 N C -2.702 172.855 175.510 0.079 0.000 1.309 152 N CA -2.189 50.910 53.050 0.082 0.000 0.798 152 N CB 0.173 38.699 38.487 0.066 0.000 1.463 152 N HN 0.225 nan 8.380 nan 0.000 0.518 153 P HA -0.277 nan 4.420 nan 0.000 0.219 153 P C 1.011 178.357 177.300 0.077 0.000 1.151 153 P CA 2.207 65.344 63.100 0.062 0.000 0.850 153 P CB -0.024 31.701 31.700 0.041 0.000 0.784 154 S N -2.124 113.617 115.700 0.069 0.000 2.423 154 S HA 0.024 4.494 4.470 0.000 0.000 0.231 154 S C 1.762 176.415 174.600 0.087 0.000 1.014 154 S CA 1.124 59.362 58.200 0.063 0.000 0.965 154 S CB -1.347 61.886 63.200 0.056 0.000 0.785 154 S HN 0.330 nan 8.310 nan 0.000 0.495 155 G N 1.202 110.074 108.800 0.119 0.000 2.144 155 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 155 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 155 G C -0.206 174.802 174.900 0.180 0.000 0.988 155 G CA 0.024 45.211 45.100 0.145 0.000 0.659 155 G HN 0.715 nan 8.290 nan 0.000 0.522 156 N N -0.106 118.691 118.700 0.162 0.000 2.509 156 N HA 0.667 5.407 4.740 0.000 0.000 0.287 156 N C -0.278 175.379 175.510 0.245 0.000 1.121 156 N CA -0.596 52.538 53.050 0.140 0.000 0.977 156 N CB 0.742 39.275 38.487 0.077 0.000 1.167 156 N HN 0.499 nan 8.380 nan 0.000 0.476 157 Y N -0.615 119.744 120.300 0.099 0.000 2.553 157 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 157 Y C -1.104 174.884 175.900 0.146 0.000 1.019 157 Y CA -0.870 57.320 58.100 0.150 0.000 1.032 157 Y CB 1.278 39.786 38.460 0.080 0.000 1.284 157 Y HN 0.419 nan 8.280 nan 0.000 0.466 158 T N -0.607 114.147 114.554 0.335 0.000 2.843 158 T HA 0.773 5.123 4.350 0.000 0.000 0.302 158 T C -0.344 174.407 174.700 0.086 0.000 1.232 158 T CA -0.532 61.614 62.100 0.076 0.000 1.009 158 T CB 1.338 70.142 68.868 -0.107 0.000 1.254 158 T HN 1.295 nan 8.240 nan 0.000 0.504 159 G N -0.525 108.063 108.800 -0.353 0.000 2.389 159 G HA2 0.635 4.595 3.960 0.000 0.000 0.328 159 G HA3 0.635 4.595 3.960 0.000 0.000 0.328 159 G C -1.765 172.636 174.900 -0.832 0.000 1.133 159 G CA -0.947 43.848 45.100 -0.510 0.000 0.891 159 G HN 0.675 nan 8.290 nan 0.000 0.485 160 W N -0.314 120.865 121.300 -0.202 0.000 3.047 160 W HA 0.534 5.194 4.660 -0.000 0.000 0.341 160 W C 0.780 177.181 176.519 -0.196 0.000 1.225 160 W CA -0.863 56.382 57.345 -0.167 0.000 1.150 160 W CB 2.092 31.475 29.460 -0.128 0.000 1.470 160 W HN 0.465 nan 8.180 nan 0.000 0.578 161 K N 0.881 121.291 120.400 0.016 0.000 2.313 161 K HA 0.559 4.879 4.320 0.000 0.000 0.197 161 K C 0.172 176.562 176.600 -0.351 0.000 1.061 161 K CA 0.529 56.693 56.287 -0.206 0.000 0.980 161 K CB 0.795 33.052 32.500 -0.404 0.000 0.888 161 K HN 0.304 nan 8.250 nan 0.000 0.502 162 A N 1.243 123.897 122.820 -0.277 0.000 2.540 162 A HA 0.633 4.953 4.320 0.000 0.000 0.297 162 A C -1.513 175.955 177.584 -0.194 0.000 1.056 162 A CA -0.598 51.289 52.037 -0.249 0.000 0.700 162 A CB 1.519 20.295 19.000 -0.373 0.000 1.280 162 A HN 0.064 nan 8.150 nan 0.000 0.398 163 I N 0.863 121.284 120.570 -0.248 0.000 3.021 163 I HA 0.680 4.850 4.170 0.000 0.000 0.305 163 I C -0.964 174.958 176.117 -0.326 0.000 1.434 163 I CA -0.055 60.970 61.300 -0.459 0.000 0.969 163 I CB 2.514 39.987 38.000 -0.879 0.000 1.328 163 I HN 1.161 nan 8.210 nan 0.000 0.486 164 S N 3.937 119.428 115.700 -0.349 0.000 2.588 164 S HA 0.910 5.380 4.470 0.000 0.000 0.275 164 S C -0.962 173.508 174.600 -0.217 0.000 1.130 164 S CA -0.546 57.518 58.200 -0.227 0.000 0.855 164 S CB 2.023 65.119 63.200 -0.172 0.000 1.116 164 S HN 0.928 nan 8.310 nan 0.000 0.472 165 V N -1.732 118.089 119.914 -0.154 0.000 3.078 165 V HA 1.033 5.153 4.120 0.000 0.000 0.311 165 V C 0.560 176.591 176.094 -0.105 0.000 1.138 165 V CA 0.138 62.361 62.300 -0.129 0.000 1.007 165 V CB 0.651 32.407 31.823 -0.112 0.000 1.045 165 V HN 2.422 nan 8.190 nan 0.000 0.432 166 G N 1.103 109.843 108.800 -0.099 0.000 2.445 166 G HA2 0.397 4.357 3.960 0.000 0.000 0.212 166 G HA3 0.397 4.357 3.960 0.000 0.000 0.212 166 G C 0.226 175.071 174.900 -0.091 0.000 1.217 166 G CA -0.111 44.937 45.100 -0.087 0.000 1.002 166 G HN 2.396 nan 8.290 nan 0.000 0.574 167 A N -0.061 122.716 122.820 -0.072 0.000 2.386 167 A HA 0.552 4.872 4.320 0.000 0.000 0.248 167 A C 1.141 178.689 177.584 -0.061 0.000 1.082 167 A CA 0.971 52.968 52.037 -0.067 0.000 0.789 167 A CB -0.203 18.778 19.000 -0.030 0.000 1.025 167 A HN 1.924 nan 8.150 nan 0.000 0.490 168 N N 0.479 119.145 118.700 -0.057 0.000 2.707 168 N HA -0.189 4.551 4.740 0.000 0.000 0.253 168 N C 0.969 176.444 175.510 -0.059 0.000 0.998 168 N CA 1.329 54.351 53.050 -0.047 0.000 0.751 168 N CB -1.747 36.721 38.487 -0.031 0.000 0.920 168 N HN 0.976 nan 8.380 nan 0.000 0.539 169 T N -4.639 109.870 114.554 -0.075 0.000 2.904 169 T HA -0.083 4.267 4.350 0.000 0.000 0.267 169 T C 1.852 176.502 174.700 -0.083 0.000 1.059 169 T CA 1.288 63.331 62.100 -0.094 0.000 1.137 169 T CB -0.026 68.772 68.868 -0.117 0.000 0.879 169 T HN 0.283 nan 8.240 nan 0.000 0.467 170 S N 1.795 117.457 115.700 -0.064 0.000 2.359 170 S HA -0.102 4.368 4.470 0.000 0.000 0.223 170 S C 2.484 177.060 174.600 -0.039 0.000 1.039 170 S CA 1.562 59.733 58.200 -0.047 0.000 1.042 170 S CB -1.012 62.167 63.200 -0.034 0.000 0.915 170 S HN 0.716 nan 8.310 nan 0.000 0.439 171 A N 1.244 124.043 122.820 -0.034 0.000 1.902 171 A HA 0.175 4.495 4.320 0.000 0.000 0.217 171 A C 2.460 180.027 177.584 -0.029 0.000 1.181 171 A CA 1.977 53.999 52.037 -0.025 0.000 0.623 171 A CB -1.376 17.613 19.000 -0.020 0.000 0.818 171 A HN 0.772 nan 8.150 nan 0.000 0.443 172 A N -1.363 121.431 122.820 -0.043 0.000 1.902 172 A HA -0.168 4.152 4.320 0.000 0.000 0.217 172 A C 2.149 179.698 177.584 -0.058 0.000 1.181 172 A CA 2.045 54.053 52.037 -0.049 0.000 0.623 172 A CB -0.478 18.482 19.000 -0.066 0.000 0.818 172 A HN 0.476 nan 8.150 nan 0.000 0.443 173 Q N -0.509 119.246 119.800 -0.076 0.000 2.079 173 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 173 Q C 2.141 178.118 176.000 -0.038 0.000 0.974 173 Q CA 2.313 58.066 55.803 -0.083 0.000 0.840 173 Q CB -0.896 27.779 28.738 -0.104 0.000 0.898 173 Q HN 0.599 nan 8.270 nan 0.000 0.430 174 T N 0.643 115.182 114.554 -0.024 0.000 2.746 174 T HA -0.095 4.255 4.350 0.000 0.000 0.267 174 T C 1.671 176.375 174.700 0.006 0.000 1.039 174 T CA 1.182 63.280 62.100 -0.004 0.000 1.142 174 T CB -0.211 68.655 68.868 -0.003 0.000 0.866 174 T HN 0.211 nan 8.240 nan 0.000 0.444 175 L N 0.234 121.458 121.223 0.001 0.000 2.093 175 L HA -0.018 4.322 4.340 0.000 0.000 0.208 175 L C 2.424 179.310 176.870 0.027 0.000 1.085 175 L CA 1.059 55.906 54.840 0.012 0.000 0.755 175 L CB -0.553 41.510 42.059 0.006 0.000 0.904 175 L HN 0.262 nan 8.230 nan 0.000 0.435 176 L N -0.677 120.556 121.223 0.017 0.000 2.056 176 L HA -0.206 4.134 4.340 0.000 0.000 0.207 176 L C 2.588 179.504 176.870 0.077 0.000 1.078 176 L CA 1.130 55.994 54.840 0.040 0.000 0.749 176 L CB -0.428 41.621 42.059 -0.016 0.000 0.901 176 L HN 0.321 nan 8.230 nan 0.000 0.433 177 Q N -0.215 119.613 119.800 0.047 0.000 2.437 177 Q HA -0.195 4.145 4.340 0.000 0.000 0.210 177 Q C 2.140 178.189 176.000 0.081 0.000 0.972 177 Q CA 0.975 56.819 55.803 0.069 0.000 0.903 177 Q CB 0.134 28.899 28.738 0.045 0.000 0.967 177 Q HN 0.491 nan 8.270 nan 0.000 0.486 178 M N -0.689 118.951 119.600 0.066 0.000 2.325 178 M HA -0.050 4.430 4.480 0.000 0.000 0.265 178 M C 0.198 176.535 176.300 0.062 0.000 1.094 178 M CA 1.190 56.523 55.300 0.055 0.000 1.161 178 M CB 0.602 33.224 32.600 0.037 0.000 1.358 178 M HN 0.050 nan 8.290 nan 0.000 0.446 179 D N -0.874 119.572 120.400 0.077 0.000 2.398 179 D HA 0.055 4.695 4.640 0.000 0.000 0.210 179 D C -0.407 175.944 176.300 0.084 0.000 1.094 179 D CA 0.017 54.056 54.000 0.065 0.000 0.839 179 D CB 0.101 40.931 40.800 0.050 0.000 0.963 179 D HN 0.281 nan 8.370 nan 0.000 0.506 180 Y N 3.059 123.369 120.300 0.016 0.000 2.336 180 Y HA 0.169 4.719 4.550 0.000 0.000 0.331 180 Y C 0.181 176.093 175.900 0.020 0.000 1.211 180 Y CA -0.308 57.803 58.100 0.019 0.000 1.346 180 Y CB 0.542 39.017 38.460 0.024 0.000 1.271 180 Y HN -0.229 nan 8.280 nan 0.000 0.538 181 K N 3.302 123.213 120.400 -0.815 0.000 2.553 181 K HA 0.304 4.624 4.320 0.000 0.000 0.250 181 K C -0.581 175.611 176.600 -0.680 0.000 0.953 181 K CA -0.842 55.144 56.287 -0.502 0.000 0.800 181 K CB 1.818 34.172 32.500 -0.243 0.000 1.243 181 K HN 0.430 nan 8.250 nan 0.000 0.435 182 D N 2.151 122.369 120.400 -0.304 0.000 2.191 182 D HA -0.249 4.391 4.640 0.000 0.000 0.195 182 D C 0.742 176.977 176.300 -0.108 0.000 1.003 182 D CA 2.392 56.329 54.000 -0.106 0.000 0.867 182 D CB -0.130 40.685 40.800 0.025 0.000 0.926 182 D HN 0.867 nan 8.370 nan 0.000 0.450 183 D N -1.078 119.252 120.400 -0.116 0.000 2.319 183 D HA 0.005 4.645 4.640 0.000 0.000 0.230 183 D C 0.790 177.035 176.300 -0.092 0.000 1.094 183 D CA -0.162 53.797 54.000 -0.070 0.000 0.856 183 D CB -0.341 40.432 40.800 -0.044 0.000 0.915 183 D HN 0.134 nan 8.370 nan 0.000 0.517 184 M N 0.300 119.796 119.600 -0.173 0.000 2.206 184 M HA 0.011 4.491 4.480 0.000 0.000 0.288 184 M C 0.650 176.912 176.300 -0.063 0.000 1.126 184 M CA 0.540 55.752 55.300 -0.147 0.000 1.152 184 M CB 0.526 32.987 32.600 -0.232 0.000 1.383 184 M HN -0.062 nan 8.290 nan 0.000 0.437 185 K N 0.673 121.050 120.400 -0.038 0.000 2.328 185 K HA 0.293 4.613 4.320 0.000 0.000 0.246 185 K C 0.329 176.929 176.600 -0.001 0.000 0.955 185 K CA -0.440 55.839 56.287 -0.013 0.000 0.817 185 K CB 1.831 34.328 32.500 -0.004 0.000 1.208 185 K HN 0.523 nan 8.250 nan 0.000 0.432 186 V N 2.547 122.460 119.914 -0.003 0.000 2.277 186 V HA -0.330 3.791 4.120 0.000 0.000 0.253 186 V C 1.238 177.365 176.094 0.056 0.000 1.067 186 V CA 2.582 64.890 62.300 0.014 0.000 1.047 186 V CB -0.440 31.391 31.823 0.013 0.000 0.649 186 V HN 0.749 nan 8.190 nan 0.000 0.447 187 D N -0.524 119.908 120.400 0.054 0.000 2.178 187 D HA -0.124 4.516 4.640 0.000 0.000 0.202 187 D C 1.857 178.188 176.300 0.053 0.000 0.974 187 D CA 1.134 55.173 54.000 0.065 0.000 0.841 187 D CB -0.276 40.554 40.800 0.049 0.000 0.953 187 D HN 0.478 nan 8.370 nan 0.000 0.478 188 D N 0.262 120.681 120.400 0.032 0.000 2.097 188 D HA -0.064 4.577 4.640 0.000 0.000 0.197 188 D C 2.088 178.414 176.300 0.043 0.000 0.984 188 D CA 1.261 55.274 54.000 0.022 0.000 0.826 188 D CB -0.505 40.289 40.800 -0.008 0.000 0.973 188 D HN 0.157 nan 8.370 nan 0.000 0.460 189 A N 1.067 123.919 122.820 0.052 0.000 1.908 189 A HA -0.165 4.155 4.320 0.000 0.000 0.218 189 A C 2.379 180.027 177.584 0.106 0.000 1.181 189 A CA 1.038 53.124 52.037 0.081 0.000 0.627 189 A CB -0.827 18.217 19.000 0.074 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.445 190 I N -0.782 119.869 120.570 0.135 0.000 2.208 190 I HA -0.285 3.885 4.170 0.000 0.000 0.245 190 I C 2.594 178.822 176.117 0.186 0.000 1.097 190 I CA 1.984 63.428 61.300 0.240 0.000 1.363 190 I CB -0.465 37.679 38.000 0.240 0.000 1.051 190 I HN 0.541 nan 8.210 nan 0.000 0.413 191 E N 1.244 121.504 120.200 0.099 0.000 2.072 191 E HA -0.212 4.138 4.350 0.000 0.000 0.191 191 E C 2.426 179.067 176.600 0.068 0.000 0.985 191 E CA 0.807 57.244 56.400 0.060 0.000 0.801 191 E CB 0.050 29.773 29.700 0.037 0.000 0.750 191 E HN 0.421 nan 8.360 nan 0.000 0.452 192 L N 0.348 121.616 121.223 0.074 0.000 2.012 192 L HA -0.205 4.135 4.340 0.000 0.000 0.210 192 L C 2.465 179.380 176.870 0.075 0.000 1.073 192 L CA 1.464 56.346 54.840 0.071 0.000 0.748 192 L CB -0.466 41.646 42.059 0.088 0.000 0.891 192 L HN 0.242 nan 8.230 nan 0.000 0.431 193 A N 0.117 122.995 122.820 0.096 0.000 1.865 193 A HA -0.247 4.073 4.320 0.000 0.000 0.217 193 A C 2.144 179.797 177.584 0.115 0.000 1.191 193 A CA 1.838 53.930 52.037 0.091 0.000 0.623 193 A CB -0.869 18.189 19.000 0.097 0.000 0.826 193 A HN 0.478 nan 8.150 nan 0.000 0.444 194 L N -0.836 120.480 121.223 0.155 0.000 2.046 194 L HA -0.206 4.135 4.340 0.000 0.000 0.208 194 L C 2.629 179.531 176.870 0.053 0.000 1.077 194 L CA 1.399 56.300 54.840 0.102 0.000 0.747 194 L CB -0.480 41.598 42.059 0.031 0.000 0.896 194 L HN 0.265 nan 8.230 nan 0.000 0.432 195 K N -0.235 120.192 120.400 0.045 0.000 2.032 195 K HA -0.121 4.199 4.320 0.000 0.000 0.209 195 K C 2.110 178.725 176.600 0.026 0.000 1.048 195 K CA 1.856 58.161 56.287 0.029 0.000 0.927 195 K CB -0.883 31.634 32.500 0.028 0.000 0.712 195 K HN 0.314 nan 8.250 nan 0.000 0.441 196 T N 2.651 117.223 114.554 0.029 0.000 2.684 196 T HA -0.101 4.249 4.350 0.000 0.000 0.267 196 T C 2.110 176.815 174.700 0.010 0.000 1.036 196 T CA 1.125 63.235 62.100 0.016 0.000 1.148 196 T CB -0.281 68.593 68.868 0.010 0.000 0.863 196 T HN 0.096 nan 8.240 nan 0.000 0.436 197 L N 0.822 122.056 121.223 0.018 0.000 2.046 197 L HA -0.121 4.219 4.340 0.000 0.000 0.208 197 L C 2.921 179.799 176.870 0.013 0.000 1.077 197 L CA 1.147 55.995 54.840 0.014 0.000 0.747 197 L CB -0.665 41.413 42.059 0.031 0.000 0.896 197 L HN 0.294 nan 8.230 nan 0.000 0.432 198 S N -0.126 115.585 115.700 0.018 0.000 2.387 198 S HA -0.214 4.256 4.470 0.000 0.000 0.230 198 S C 1.885 176.490 174.600 0.009 0.000 1.035 198 S CA 1.518 59.726 58.200 0.014 0.000 1.014 198 S CB -0.039 63.170 63.200 0.015 0.000 0.836 198 S HN 0.362 nan 8.310 nan 0.000 0.466 199 K N 0.617 121.022 120.400 0.008 0.000 2.400 199 K HA 0.063 4.383 4.320 0.000 0.000 0.194 199 K C 1.014 177.614 176.600 0.001 0.000 1.033 199 K CA 0.744 57.034 56.287 0.005 0.000 1.021 199 K CB 0.312 32.816 32.500 0.005 0.000 0.808 199 K HN 0.588 nan 8.250 nan 0.000 0.505 203 D N 0.708 121.109 120.400 0.001 0.000 2.339 203 D HA 0.155 4.795 4.640 0.000 0.000 0.217 203 D C 1.239 177.539 176.300 0.001 0.000 1.050 203 D CA 0.416 54.418 54.000 0.003 0.000 0.856 203 D CB 0.626 41.429 40.800 0.006 0.000 0.922 203 D HN 0.301 nan 8.370 nan 0.000 0.518 204 S N 0.276 115.976 115.700 -0.000 0.000 2.477 204 S HA 0.219 4.689 4.470 0.000 0.000 0.162 204 S C 0.334 174.934 174.600 0.000 0.000 0.909 204 S CA -0.149 58.050 58.200 -0.002 0.000 1.147 204 S CB 0.688 63.885 63.200 -0.004 0.000 0.740 204 S HN 0.076 nan 8.310 nan 0.000 0.478 205 L N 2.774 124.006 121.223 0.015 0.000 2.529 205 L HA 0.428 4.768 4.340 0.000 0.000 0.260 205 L C -0.422 176.467 176.870 0.032 0.000 0.997 205 L CA -0.056 54.795 54.840 0.017 0.000 0.885 205 L CB 0.923 42.992 42.059 0.018 0.000 1.185 205 L HN 0.508 nan 8.230 nan 0.000 0.442 206 T N -0.351 114.221 114.554 0.031 0.000 2.912 206 T HA 0.278 4.628 4.350 0.000 0.000 0.280 206 T C 1.136 175.881 174.700 0.075 0.000 0.989 206 T CA 0.133 62.280 62.100 0.078 0.000 0.995 206 T CB 0.701 69.605 68.868 0.060 0.000 1.077 206 T HN 0.481 nan 8.240 nan 0.000 0.531 207 Y N 0.785 121.080 120.300 -0.008 0.000 2.242 207 Y HA -0.030 4.520 4.550 0.000 0.000 0.291 207 Y C 1.902 177.807 175.900 0.007 0.000 1.137 207 Y CA 1.348 59.445 58.100 -0.005 0.000 1.181 207 Y CB -1.141 37.316 38.460 -0.005 0.000 0.989 207 Y HN 0.679 nan 8.280 nan 0.000 0.527 208 D N 0.925 120.706 120.400 -1.031 0.000 2.351 208 D HA -0.185 4.455 4.640 0.000 0.000 0.216 208 D C 1.166 177.284 176.300 -0.305 0.000 0.968 208 D CA 0.852 54.387 54.000 -0.774 0.000 0.899 208 D CB -0.394 39.974 40.800 -0.720 0.000 0.907 208 D HN 0.501 nan 8.370 nan 0.000 0.514 209 R N -0.406 119.979 120.500 -0.190 0.000 2.468 209 R HA 0.409 4.749 4.340 0.000 0.000 0.280 209 R C -0.038 176.238 176.300 -0.041 0.000 0.963 209 R CA -0.168 55.877 56.100 -0.092 0.000 1.083 209 R CB 0.712 30.975 30.300 -0.063 0.000 1.200 209 R HN 0.130 nan 8.270 nan 0.000 0.541 210 L N 0.054 121.262 121.223 -0.026 0.000 2.333 210 L HA 0.471 4.811 4.340 0.000 0.000 0.263 210 L C -0.542 176.362 176.870 0.056 0.000 1.014 210 L CA -0.844 54.017 54.840 0.036 0.000 0.820 210 L CB 2.579 44.687 42.059 0.081 0.000 1.352 210 L HN -0.019 nan 8.230 nan 0.000 0.421 211 E N 1.227 121.472 120.200 0.075 0.000 2.272 211 E HA 0.533 4.883 4.350 0.000 0.000 0.269 211 E C -1.798 174.859 176.600 0.095 0.000 0.877 211 E CA -0.543 55.892 56.400 0.060 0.000 0.755 211 E CB 3.139 32.827 29.700 -0.021 0.000 1.192 211 E HN 0.209 nan 8.360 nan 0.000 0.422 212 F N 1.247 121.107 119.950 -0.150 0.000 2.578 212 F HA 0.688 5.215 4.527 0.000 0.000 0.311 212 F C -1.052 174.532 175.800 -0.360 0.000 1.094 212 F CA -0.358 57.423 58.000 -0.365 0.000 0.923 212 F CB 2.023 40.625 39.000 -0.664 0.000 1.230 212 F HN 0.562 nan 8.300 nan 0.000 0.450 213 A N 1.768 124.302 122.820 -0.476 0.000 2.574 213 A HA 0.806 5.126 4.320 0.000 0.000 0.297 213 A C -1.139 176.350 177.584 -0.158 0.000 1.062 213 A CA -0.403 51.548 52.037 -0.143 0.000 0.686 213 A CB 1.653 20.603 19.000 -0.085 0.000 1.285 213 A HN 0.818 nan 8.150 nan 0.000 0.403 214 T N -1.182 113.433 114.554 0.101 0.000 2.909 214 T HA 0.735 5.085 4.350 0.000 0.000 0.299 214 T C -0.906 173.829 174.700 0.058 0.000 1.073 214 T CA -0.382 61.772 62.100 0.090 0.000 0.999 214 T CB 1.099 70.120 68.868 0.255 0.000 1.098 214 T HN 0.537 nan 8.240 nan 0.000 0.477 215 I N 2.414 123.012 120.570 0.048 0.000 2.437 215 I HA 0.478 4.648 4.170 0.000 0.000 0.279 215 I C 0.589 176.780 176.117 0.123 0.000 1.028 215 I CA -0.630 60.726 61.300 0.094 0.000 1.142 215 I CB 1.135 39.237 38.000 0.170 0.000 1.266 215 I HN 0.531 nan 8.210 nan 0.000 0.461 216 R N 2.996 123.583 120.500 0.144 0.000 3.412 216 R HA 0.770 5.110 4.340 0.000 0.000 0.216 216 R C 0.650 177.069 176.300 0.197 0.000 1.677 216 R CA -0.360 55.834 56.100 0.156 0.000 0.931 216 R CB 0.748 31.126 30.300 0.130 0.000 2.019 216 R HN 0.545 nan 8.270 nan 0.000 0.537 217 A N -0.068 122.766 122.820 0.024 0.000 1.988 217 A HA 0.084 4.404 4.320 0.000 0.000 0.198 217 A C 1.078 178.664 177.584 0.003 0.000 1.507 217 A CA 0.229 52.276 52.037 0.017 0.000 0.901 217 A CB -0.243 18.769 19.000 0.019 0.000 1.007 217 A HN 0.700 nan 8.150 nan 0.000 0.502 218 N N 0.392 119.088 118.700 -0.007 0.000 2.441 218 N HA 0.059 4.799 4.740 0.000 0.000 0.225 218 N C 0.609 176.104 175.510 -0.026 0.000 1.208 218 N CA 0.682 53.722 53.050 -0.016 0.000 0.847 218 N CB -0.095 38.378 38.487 -0.023 0.000 1.121 218 N HN 0.570 nan 8.380 nan 0.000 0.479 219 E N -0.264 119.920 120.200 -0.027 0.000 3.132 219 E HA -0.361 3.989 4.350 0.000 0.000 0.362 219 E C -1.070 175.498 176.600 -0.054 0.000 1.473 219 E CA 1.682 58.061 56.400 -0.036 0.000 1.471 219 E CB -0.651 29.049 29.700 -0.001 0.000 1.727 219 E HN 0.358 nan 8.360 nan 0.000 0.509 220 Y N 0.536 120.843 120.300 0.012 0.000 2.365 220 Y HA 0.250 4.800 4.550 0.000 0.000 0.324 220 Y C -1.597 174.345 175.900 0.070 0.000 1.330 220 Y CA -0.616 57.506 58.100 0.036 0.000 1.271 220 Y CB 0.779 39.255 38.460 0.026 0.000 1.306 220 Y HN 0.349 nan 8.280 nan 0.000 0.451 221 Q N 5.801 125.296 119.800 -0.508 0.000 2.290 221 Q HA 0.382 4.722 4.340 0.000 0.000 0.259 221 Q C -1.256 174.274 176.000 -0.784 0.000 0.941 221 Q CA -0.929 54.617 55.803 -0.429 0.000 0.912 221 Q CB 2.170 30.801 28.738 -0.178 0.000 1.244 221 Q HN 0.440 nan 8.270 nan 0.000 0.441 222 K N 3.729 123.880 120.400 -0.415 0.000 2.559 222 K HA 0.339 4.659 4.320 0.000 0.000 0.249 222 K C -1.283 175.402 176.600 0.141 0.000 0.958 222 K CA -0.635 55.512 56.287 -0.232 0.000 0.901 222 K CB 0.675 33.114 32.500 -0.103 0.000 1.124 222 K HN 0.520 nan 8.250 nan 0.000 0.437 223 I N 5.827 126.457 120.570 0.100 0.000 2.281 223 I HA 0.177 4.347 4.170 0.000 0.000 0.293 223 I C -0.051 176.254 176.117 0.313 0.000 1.085 223 I CA -0.152 61.263 61.300 0.192 0.000 1.257 223 I CB 0.030 38.069 38.000 0.065 0.000 1.430 223 I HN 0.481 nan 8.210 nan 0.000 0.489 224 F N 5.456 125.452 119.950 0.077 0.000 2.629 224 F HA -0.004 4.523 4.527 0.000 0.000 0.369 224 F C 1.175 177.018 175.800 0.071 0.000 1.125 224 F CA -0.042 58.014 58.000 0.093 0.000 1.330 224 F CB 0.322 39.409 39.000 0.145 0.000 1.071 224 F HN 0.363 nan 8.300 nan 0.000 0.595 225 K N 4.089 124.607 120.400 0.197 0.000 2.087 225 K HA 0.199 4.519 4.320 0.000 0.000 0.255 225 K C -1.811 174.886 176.600 0.162 0.000 0.988 225 K CA -1.587 54.781 56.287 0.134 0.000 0.915 225 K CB 0.865 33.407 32.500 0.071 0.000 1.043 225 K HN 0.177 nan 8.250 nan 0.000 0.457 226 P HA -0.308 nan 4.420 nan 0.000 0.219 226 P C 1.281 178.703 177.300 0.203 0.000 1.161 226 P CA 1.554 64.804 63.100 0.250 0.000 0.909 226 P CB 0.240 32.092 31.700 0.253 0.000 0.793 227 Q N 0.089 119.938 119.800 0.082 0.000 2.135 227 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 227 Q C 1.944 177.936 176.000 -0.014 0.000 0.981 227 Q CA 1.814 57.601 55.803 -0.027 0.000 0.856 227 Q CB -0.846 27.874 28.738 -0.031 0.000 0.902 227 Q HN 0.360 nan 8.270 nan 0.000 0.425 228 E N -0.388 119.836 120.200 0.038 0.000 2.110 228 E HA -0.153 4.197 4.350 0.000 0.000 0.193 228 E C 1.999 178.678 176.600 0.131 0.000 0.988 228 E CA 1.291 57.715 56.400 0.040 0.000 0.804 228 E CB -0.156 29.538 29.700 -0.009 0.000 0.745 228 E HN 0.472 nan 8.360 nan 0.000 0.458 229 I N 1.169 121.844 120.570 0.175 0.000 2.286 229 I HA -0.218 3.952 4.170 0.000 0.000 0.245 229 I C 2.641 178.780 176.117 0.037 0.000 1.104 229 I CA 0.880 62.246 61.300 0.110 0.000 1.397 229 I CB -0.229 37.864 38.000 0.155 0.000 1.072 229 I HN 0.007 nan 8.210 nan 0.000 0.417 230 K N 1.140 121.547 120.400 0.013 0.000 2.063 230 K HA -0.243 4.077 4.320 0.000 0.000 0.208 230 K C 1.637 178.174 176.600 -0.105 0.000 1.048 230 K CA 2.046 58.246 56.287 -0.144 0.000 0.928 230 K CB -0.032 32.170 32.500 -0.497 0.000 0.713 230 K HN 0.218 nan 8.250 nan 0.000 0.442 231 D N 0.798 121.151 120.400 -0.079 0.000 2.088 231 D HA -0.209 4.431 4.640 0.000 0.000 0.191 231 D C 1.872 178.144 176.300 -0.047 0.000 0.992 231 D CA 1.346 55.310 54.000 -0.061 0.000 0.831 231 D CB -0.364 40.408 40.800 -0.046 0.000 0.973 231 D HN 0.299 nan 8.370 nan 0.000 0.447 232 I N 0.194 120.742 120.570 -0.036 0.000 2.423 232 I HA -0.239 3.931 4.170 0.000 0.000 0.254 232 I C 1.917 177.981 176.117 -0.087 0.000 1.151 232 I CA 0.811 62.076 61.300 -0.057 0.000 1.421 232 I CB 0.106 38.058 38.000 -0.081 0.000 1.079 232 I HN -0.076 nan 8.210 nan 0.000 0.431 233 L N -0.316 120.858 121.223 -0.082 0.000 2.093 233 L HA -0.114 4.226 4.340 0.000 0.000 0.208 233 L C 2.364 179.210 176.870 -0.040 0.000 1.085 233 L CA 1.594 56.398 54.840 -0.061 0.000 0.755 233 L CB -0.588 41.456 42.059 -0.024 0.000 0.904 233 L HN 0.126 nan 8.230 nan 0.000 0.435 234 V N -0.520 119.370 119.914 -0.041 0.000 2.283 234 V HA -0.222 3.898 4.120 0.000 0.000 0.243 234 V C 2.597 178.674 176.094 -0.027 0.000 1.039 234 V CA 1.330 63.610 62.300 -0.033 0.000 1.016 234 V CB -0.660 31.140 31.823 -0.040 0.000 0.650 234 V HN 0.353 nan 8.190 nan 0.000 0.449 235 K N 1.149 121.531 120.400 -0.029 0.000 2.020 235 K HA -0.204 4.116 4.320 0.000 0.000 0.212 235 K C 2.113 178.702 176.600 -0.017 0.000 1.050 235 K CA 2.219 58.493 56.287 -0.021 0.000 0.929 235 K CB -1.771 30.718 32.500 -0.018 0.000 0.714 235 K HN 0.696 nan 8.250 nan 0.000 0.443 236 T N -1.595 112.946 114.554 -0.023 0.000 3.155 236 T HA 0.118 4.468 4.350 0.000 0.000 0.264 236 T C 1.104 175.797 174.700 -0.011 0.000 1.160 236 T CA 0.732 62.822 62.100 -0.017 0.000 1.075 236 T CB -0.640 68.213 68.868 -0.025 0.000 0.921 236 T HN 0.455 nan 8.240 nan 0.000 0.533 237 G N 1.168 109.961 108.800 -0.013 0.000 2.248 237 G HA2 -0.177 3.783 3.960 0.000 0.000 0.263 237 G HA3 -0.177 3.783 3.960 0.000 0.000 0.263 237 G C 0.382 175.278 174.900 -0.006 0.000 1.082 237 G CA 0.192 45.287 45.100 -0.008 0.000 0.863 237 G HN 0.620 nan 8.290 nan 0.000 0.495 238 I N -0.548 120.016 120.570 -0.008 0.000 4.439 238 I HA 0.065 4.235 4.170 0.000 0.000 0.331 238 I C 1.321 177.438 176.117 -0.000 0.000 1.345 238 I CA 0.482 61.780 61.300 -0.003 0.000 1.193 238 I CB -0.249 37.749 38.000 -0.003 0.000 1.221 238 I HN 0.317 nan 8.210 nan 0.000 0.429 239 T N 0.000 114.550 114.554 -0.007 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 239 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658