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 3a28_1_H DATA FIRST_RESID 2 DATA SEQUENCE SKVAMVTGGA QGIGRGISEK LAADGFDIAV ADLPQQEEQA AETIKLIEAA DATA SEQUENCE DQKAVFVGLD VTDKANFDSA IDEAAEKLGG FDVLVNNAGI AQIKPLLEVT DATA SEQUENCE EEDLKQIYSV NVFSVFFGIQ AASRKFDELG VKGKIINAAS IAAIQGFPIL DATA SEQUENCE SAYSTTKFAV RGLTQAAAQE LAPKGHTVNA YAPGIVGTGM WEQIDAELSK DATA SEQUENCE INGKPIGENF KEYSSSIALG RPSVPEDVAG LVSFLASENS NYVTGQVMLV DATA SEQUENCE DGGMLYN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.536 174.600 -0.107 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 3 K N 0.988 121.333 120.400 -0.092 0.000 6.357 3 K HA -0.077 4.243 4.320 -0.000 0.000 0.664 3 K C -1.312 175.320 176.600 0.053 0.000 1.803 3 K CA 0.225 56.443 56.287 -0.116 0.000 1.595 3 K CB -1.652 30.534 32.500 -0.524 0.000 1.816 3 K HN 0.471 nan 8.250 nan 0.000 0.323 4 V N 1.468 121.490 119.914 0.180 0.000 2.715 4 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 4 V C 0.170 176.347 176.094 0.138 0.000 1.054 4 V CA -0.439 61.985 62.300 0.206 0.000 0.928 4 V CB 2.145 34.070 31.823 0.170 0.000 1.007 4 V HN 0.857 nan 8.190 nan 0.000 0.437 5 A N 4.668 127.535 122.820 0.078 0.000 2.475 5 A HA 0.908 5.228 4.320 -0.000 0.000 0.301 5 A C -0.954 176.597 177.584 -0.056 0.000 1.059 5 A CA -0.610 51.339 52.037 -0.148 0.000 0.710 5 A CB 1.976 20.763 19.000 -0.354 0.000 1.288 5 A HN 0.890 nan 8.150 nan 0.000 0.408 6 M N 2.550 122.115 119.600 -0.058 0.000 2.311 6 M HA 0.641 5.121 4.480 -0.000 0.000 0.325 6 M C -1.936 174.397 176.300 0.055 0.000 1.061 6 M CA -0.587 54.774 55.300 0.102 0.000 0.957 6 M CB 1.550 34.359 32.600 0.348 0.000 1.646 6 M HN 0.377 nan 8.290 nan 0.000 0.434 7 V N 4.275 124.213 119.914 0.040 0.000 2.304 7 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 7 V C 0.201 176.316 176.094 0.034 0.000 1.018 7 V CA -0.665 61.654 62.300 0.033 0.000 0.814 7 V CB 1.349 33.176 31.823 0.006 0.000 1.021 7 V HN 0.957 nan 8.190 nan 0.000 0.440 8 T N 1.111 115.698 114.554 0.056 0.000 2.918 8 T HA 0.467 4.817 4.350 -0.000 0.000 0.302 8 T C 1.263 175.975 174.700 0.021 0.000 1.045 8 T CA 0.498 62.600 62.100 0.004 0.000 1.114 8 T CB 1.265 70.139 68.868 0.011 0.000 0.965 8 T HN 1.783 nan 8.240 nan 0.000 0.540 9 G N 1.520 110.320 108.800 -0.000 0.000 2.168 9 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.257 9 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.257 9 G C 0.907 175.838 174.900 0.051 0.000 0.997 9 G CA 0.216 45.335 45.100 0.032 0.000 0.708 9 G HN 1.484 nan 8.290 nan 0.000 0.520 10 G N -0.307 108.521 108.800 0.048 0.000 2.848 10 G HA2 0.394 4.354 3.960 -0.000 0.000 0.208 10 G HA3 0.394 4.354 3.960 -0.000 0.000 0.208 10 G C 1.616 176.569 174.900 0.090 0.000 1.152 10 G CA 1.552 46.687 45.100 0.058 0.000 0.789 10 G HN 1.423 nan 8.290 nan 0.000 0.531 11 A N -0.326 122.566 122.820 0.120 0.000 2.067 11 A HA 0.262 4.582 4.320 -0.000 0.000 0.219 11 A C 1.315 178.943 177.584 0.074 0.000 1.158 11 A CA 1.585 53.705 52.037 0.140 0.000 0.661 11 A CB -0.114 18.991 19.000 0.176 0.000 0.801 11 A HN 0.634 nan 8.150 nan 0.000 0.452 12 Q N -4.899 114.935 119.800 0.058 0.000 2.832 12 Q HA 0.488 4.828 4.340 -0.000 0.000 0.329 12 Q C 0.552 176.574 176.000 0.037 0.000 0.816 12 Q CA -0.582 55.244 55.803 0.037 0.000 0.804 12 Q CB -0.103 28.651 28.738 0.027 0.000 1.376 12 Q HN 1.235 nan 8.270 nan 0.000 0.503 13 G N 0.814 109.632 108.800 0.029 0.000 2.627 13 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.312 13 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.312 13 G C 0.758 175.681 174.900 0.038 0.000 1.299 13 G CA 0.701 45.822 45.100 0.035 0.000 0.989 13 G HN 0.804 nan 8.290 nan 0.000 0.547 14 I N 1.740 122.343 120.570 0.054 0.000 2.335 14 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 14 I C 3.042 179.176 176.117 0.029 0.000 1.129 14 I CA 1.758 63.087 61.300 0.048 0.000 1.402 14 I CB -0.745 37.314 38.000 0.099 0.000 1.069 14 I HN 0.617 nan 8.210 nan 0.000 0.424 15 G N 0.658 109.488 108.800 0.049 0.000 2.418 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 15 G C 1.787 176.701 174.900 0.024 0.000 1.158 15 G CA 0.656 45.781 45.100 0.041 0.000 0.771 15 G HN 0.315 nan 8.290 nan 0.000 0.545 16 R N 0.285 120.802 120.500 0.028 0.000 2.066 16 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 16 R C 2.733 179.040 176.300 0.010 0.000 1.131 16 R CA 1.550 57.665 56.100 0.025 0.000 0.955 16 R CB -0.766 29.551 30.300 0.028 0.000 0.851 16 R HN 0.277 nan 8.270 nan 0.000 0.432 17 G N 1.181 109.983 108.800 0.003 0.000 2.422 17 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 17 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 17 G C 1.487 176.370 174.900 -0.028 0.000 1.146 17 G CA 0.857 45.952 45.100 -0.009 0.000 0.769 17 G HN 0.293 nan 8.290 nan 0.000 0.547 18 I N 0.790 121.331 120.570 -0.048 0.000 2.315 18 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 18 I C 2.979 179.059 176.117 -0.060 0.000 1.117 18 I CA 0.848 62.097 61.300 -0.085 0.000 1.404 18 I CB -0.107 37.819 38.000 -0.123 0.000 1.071 18 I HN 0.105 nan 8.210 nan 0.000 0.419 19 S N 0.284 115.967 115.700 -0.028 0.000 2.356 19 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 19 S C 1.926 176.530 174.600 0.007 0.000 1.032 19 S CA 1.759 59.954 58.200 -0.008 0.000 1.005 19 S CB -0.305 62.907 63.200 0.018 0.000 0.867 19 S HN 0.500 nan 8.310 nan 0.000 0.449 20 E N 1.157 121.363 120.200 0.010 0.000 2.085 20 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 20 E C 1.974 178.587 176.600 0.020 0.000 0.994 20 E CA 1.432 57.843 56.400 0.019 0.000 0.801 20 E CB -0.100 29.609 29.700 0.014 0.000 0.743 20 E HN 0.215 nan 8.360 nan 0.000 0.453 21 K N 0.621 121.024 120.400 0.005 0.000 2.026 21 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 21 K C 2.075 178.695 176.600 0.034 0.000 1.048 21 K CA 1.383 57.676 56.287 0.009 0.000 0.929 21 K CB -0.331 32.159 32.500 -0.017 0.000 0.713 21 K HN 0.234 nan 8.250 nan 0.000 0.439 22 L N -0.082 121.147 121.223 0.010 0.000 2.201 22 L HA -0.059 4.280 4.340 -0.000 0.000 0.212 22 L C 2.392 179.382 176.870 0.199 0.000 1.105 22 L CA 0.977 55.845 54.840 0.048 0.000 0.775 22 L CB -0.555 41.405 42.059 -0.165 0.000 0.913 22 L HN 0.261 nan 8.230 nan 0.000 0.440 23 A N 0.291 123.181 122.820 0.117 0.000 1.873 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 23 A C 2.570 180.214 177.584 0.101 0.000 1.186 23 A CA 1.561 53.669 52.037 0.119 0.000 0.616 23 A CB -0.689 18.355 19.000 0.074 0.000 0.823 23 A HN 0.357 nan 8.150 nan 0.000 0.442 24 A N 0.021 122.887 122.820 0.077 0.000 1.940 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 24 A C 1.633 179.258 177.584 0.068 0.000 1.176 24 A CA 1.873 53.945 52.037 0.058 0.000 0.631 24 A CB -0.580 18.447 19.000 0.044 0.000 0.814 24 A HN 0.469 nan 8.150 nan 0.000 0.446 25 D N -1.283 119.187 120.400 0.117 0.000 2.348 25 D HA 0.163 4.803 4.640 -0.000 0.000 0.216 25 D C 1.281 177.616 176.300 0.058 0.000 0.970 25 D CA 1.323 55.402 54.000 0.132 0.000 0.889 25 D CB -0.038 40.913 40.800 0.251 0.000 0.912 25 D HN 0.680 nan 8.370 nan 0.000 0.524 26 G N 0.065 108.898 108.800 0.055 0.000 2.151 26 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.156 26 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.156 26 G C -0.199 174.589 174.900 -0.186 0.000 1.017 26 G CA -0.699 44.352 45.100 -0.081 0.000 0.686 26 G HN 0.162 nan 8.290 nan 0.000 0.503 27 F N 1.115 121.059 119.950 -0.010 0.000 2.450 27 F HA 0.495 5.022 4.527 -0.000 0.000 0.332 27 F C 0.247 176.047 175.800 0.001 0.000 1.093 27 F CA -0.908 57.084 58.000 -0.013 0.000 1.003 27 F CB 1.418 40.403 39.000 -0.026 0.000 1.151 27 F HN -0.090 nan 8.300 nan 0.000 0.474 28 D N 4.026 124.539 120.400 0.188 0.000 2.325 28 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 28 D C -0.081 176.307 176.300 0.146 0.000 1.196 28 D CA 0.061 54.139 54.000 0.129 0.000 0.866 28 D CB 1.087 41.945 40.800 0.096 0.000 1.101 28 D HN 0.093 nan 8.370 nan 0.000 0.476 29 I N 1.616 122.255 120.570 0.115 0.000 2.365 29 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 29 I C 0.605 176.771 176.117 0.083 0.000 1.004 29 I CA -1.057 60.297 61.300 0.089 0.000 1.311 29 I CB 0.765 38.805 38.000 0.067 0.000 1.401 29 I HN 0.230 nan 8.210 nan 0.000 0.491 30 A N 7.213 130.081 122.820 0.081 0.000 2.341 30 A HA 0.519 4.839 4.320 -0.000 0.000 0.326 30 A C -0.164 177.436 177.584 0.026 0.000 1.402 30 A CA -0.504 51.575 52.037 0.070 0.000 0.957 30 A CB 0.171 19.244 19.000 0.122 0.000 1.151 30 A HN 0.459 nan 8.150 nan 0.000 0.533 31 V N 2.994 122.913 119.914 0.009 0.000 2.352 31 V HA 0.355 4.475 4.120 -0.000 0.000 0.253 31 V C 0.907 176.866 176.094 -0.224 0.000 1.083 31 V CA 0.183 62.476 62.300 -0.012 0.000 0.993 31 V CB -0.099 31.801 31.823 0.128 0.000 1.111 31 V HN 0.901 nan 8.190 nan 0.000 0.490 32 A N 4.338 127.040 122.820 -0.196 0.000 2.289 32 A HA 0.692 5.012 4.320 -0.000 0.000 0.298 32 A C -0.114 177.303 177.584 -0.279 0.000 1.208 32 A CA -0.203 51.640 52.037 -0.323 0.000 0.845 32 A CB 0.601 19.477 19.000 -0.207 0.000 1.125 32 A HN 0.756 nan 8.150 nan 0.000 0.517 33 D N 1.195 121.367 120.400 -0.381 0.000 2.713 33 D HA 0.262 4.902 4.640 -0.000 0.000 0.306 33 D C -0.885 175.405 176.300 -0.016 0.000 1.299 33 D CA -0.478 53.461 54.000 -0.102 0.000 0.823 33 D CB 0.946 41.831 40.800 0.140 0.000 1.353 33 D HN 0.427 nan 8.370 nan 0.000 0.447 34 L N 2.180 123.453 121.223 0.084 0.000 2.499 34 L HA 0.117 4.456 4.340 -0.000 0.000 0.273 34 L C -1.277 175.733 176.870 0.234 0.000 1.195 34 L CA -1.014 53.885 54.840 0.097 0.000 0.882 34 L CB 0.305 42.403 42.059 0.065 0.000 1.133 34 L HN 0.311 nan 8.230 nan 0.000 0.483 35 P HA -0.271 nan 4.420 nan 0.000 0.218 35 P C 1.295 178.674 177.300 0.132 0.000 1.152 35 P CA 1.414 64.662 63.100 0.247 0.000 0.857 35 P CB 0.029 31.806 31.700 0.129 0.000 0.787 36 Q N -0.977 118.868 119.800 0.075 0.000 2.364 36 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 36 Q C 1.515 177.505 176.000 -0.016 0.000 0.977 36 Q CA 0.997 56.810 55.803 0.016 0.000 0.885 36 Q CB -0.739 28.009 28.738 0.017 0.000 0.941 36 Q HN 0.331 nan 8.270 nan 0.000 0.464 37 Q N 0.656 120.471 119.800 0.026 0.000 2.280 37 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 37 Q C 0.954 176.826 176.000 -0.215 0.000 0.903 37 Q CA 0.204 56.001 55.803 -0.011 0.000 0.948 37 Q CB 0.556 29.353 28.738 0.098 0.000 1.058 37 Q HN 0.586 nan 8.270 nan 0.000 0.493 38 E N 1.380 121.269 120.200 -0.518 0.000 2.150 38 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 38 E C 1.696 177.970 176.600 -0.543 0.000 0.985 38 E CA 0.846 56.561 56.400 -1.141 0.000 0.814 38 E CB 0.269 29.318 29.700 -1.086 0.000 0.752 38 E HN 0.375 nan 8.360 nan 0.000 0.466 39 E N -0.017 120.006 120.200 -0.295 0.000 2.152 39 E HA -0.242 4.107 4.350 -0.000 0.000 0.192 39 E C 2.028 178.549 176.600 -0.132 0.000 0.983 39 E CA 0.964 57.259 56.400 -0.175 0.000 0.818 39 E CB 0.085 29.716 29.700 -0.115 0.000 0.758 39 E HN 0.117 nan 8.360 nan 0.000 0.467 40 Q N 0.365 120.092 119.800 -0.122 0.000 2.137 40 Q HA 0.050 4.390 4.340 -0.000 0.000 0.198 40 Q C 1.784 177.752 176.000 -0.055 0.000 0.960 40 Q CA 1.531 57.294 55.803 -0.066 0.000 0.847 40 Q CB -0.268 28.449 28.738 -0.035 0.000 0.915 40 Q HN 0.289 nan 8.270 nan 0.000 0.448 41 A N 0.228 122.993 122.820 -0.092 0.000 2.172 41 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 41 A C 2.163 179.732 177.584 -0.024 0.000 1.154 41 A CA 1.252 53.278 52.037 -0.019 0.000 0.701 41 A CB -0.898 18.117 19.000 0.024 0.000 0.789 41 A HN 0.501 nan 8.150 nan 0.000 0.465 42 A N 0.249 123.025 122.820 -0.075 0.000 1.873 42 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 42 A C 1.969 179.546 177.584 -0.011 0.000 1.193 42 A CA 2.205 54.215 52.037 -0.046 0.000 0.629 42 A CB -0.521 18.444 19.000 -0.058 0.000 0.826 42 A HN 0.495 nan 8.150 nan 0.000 0.447 43 E N -0.245 119.949 120.200 -0.011 0.000 2.160 43 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 43 E C 1.978 178.587 176.600 0.015 0.000 0.991 43 E CA 1.972 58.372 56.400 0.001 0.000 0.810 43 E CB -0.667 29.031 29.700 -0.002 0.000 0.742 43 E HN 0.555 nan 8.360 nan 0.000 0.466 44 T N 0.261 114.830 114.554 0.026 0.000 2.904 44 T HA -0.004 4.345 4.350 -0.000 0.000 0.267 44 T C 1.889 176.619 174.700 0.049 0.000 1.059 44 T CA 1.113 63.237 62.100 0.042 0.000 1.137 44 T CB -0.140 68.766 68.868 0.063 0.000 0.879 44 T HN 0.161 nan 8.240 nan 0.000 0.467 45 I N 0.731 121.332 120.570 0.052 0.000 2.353 45 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 45 I C 2.599 178.738 176.117 0.038 0.000 1.119 45 I CA 1.037 62.371 61.300 0.056 0.000 1.417 45 I CB -0.235 37.801 38.000 0.060 0.000 1.078 45 I HN 0.169 nan 8.210 nan 0.000 0.421 46 K N 1.518 121.933 120.400 0.026 0.000 2.026 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 46 K C 2.184 178.797 176.600 0.021 0.000 1.048 46 K CA 1.400 57.698 56.287 0.019 0.000 0.929 46 K CB -0.062 32.444 32.500 0.011 0.000 0.713 46 K HN 0.245 nan 8.250 nan 0.000 0.439 47 L N 0.861 122.098 121.223 0.022 0.000 2.046 47 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 47 L C 2.429 179.316 176.870 0.028 0.000 1.077 47 L CA 1.134 55.988 54.840 0.022 0.000 0.747 47 L CB -0.371 41.700 42.059 0.021 0.000 0.896 47 L HN 0.235 nan 8.230 nan 0.000 0.432 48 I N -0.373 120.218 120.570 0.035 0.000 2.179 48 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 48 I C 2.466 178.607 176.117 0.040 0.000 1.088 48 I CA 1.351 62.676 61.300 0.043 0.000 1.357 48 I CB -0.338 37.694 38.000 0.053 0.000 1.051 48 I HN 0.286 nan 8.210 nan 0.000 0.409 49 E N 1.152 121.373 120.200 0.036 0.000 2.077 49 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 49 E C 2.321 178.936 176.600 0.025 0.000 0.989 49 E CA 1.244 57.663 56.400 0.031 0.000 0.800 49 E CB -0.245 29.472 29.700 0.028 0.000 0.746 49 E HN 0.507 nan 8.360 nan 0.000 0.452 50 A N 1.377 124.211 122.820 0.022 0.000 2.076 50 A HA -0.064 4.255 4.320 -0.000 0.000 0.220 50 A C 2.153 179.749 177.584 0.019 0.000 1.160 50 A CA 1.420 53.467 52.037 0.018 0.000 0.653 50 A CB -0.330 18.679 19.000 0.016 0.000 0.801 50 A HN 0.245 nan 8.150 nan 0.000 0.455 51 A N -1.210 121.625 122.820 0.024 0.000 2.370 51 A HA 0.390 4.710 4.320 -0.000 0.000 0.238 51 A C 0.617 178.215 177.584 0.024 0.000 1.289 51 A CA 0.815 52.867 52.037 0.025 0.000 0.885 51 A CB -0.557 18.463 19.000 0.033 0.000 0.961 51 A HN 0.590 nan 8.150 nan 0.000 0.499 52 D N -1.341 119.072 120.400 0.022 0.000 2.870 52 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 52 D C -0.134 176.179 176.300 0.022 0.000 1.147 52 D CA 1.110 55.121 54.000 0.019 0.000 0.757 52 D CB -0.661 40.147 40.800 0.013 0.000 1.091 52 D HN 0.435 nan 8.370 nan 0.000 0.429 53 Q N -0.099 119.720 119.800 0.031 0.000 2.399 53 Q HA 0.467 4.807 4.340 -0.000 0.000 0.276 53 Q C -0.021 176.005 176.000 0.044 0.000 1.098 53 Q CA -0.680 55.147 55.803 0.039 0.000 0.827 53 Q CB 1.334 30.106 28.738 0.056 0.000 1.386 53 Q HN 0.223 nan 8.270 nan 0.000 0.443 54 K N 0.628 121.057 120.400 0.049 0.000 2.276 54 K HA 0.683 5.002 4.320 -0.000 0.000 0.283 54 K C -0.603 176.036 176.600 0.065 0.000 1.044 54 K CA -0.286 56.033 56.287 0.052 0.000 0.944 54 K CB 1.010 33.541 32.500 0.051 0.000 1.012 54 K HN 0.582 nan 8.250 nan 0.000 0.472 55 A N 2.155 125.013 122.820 0.065 0.000 2.401 55 A HA 0.706 5.026 4.320 -0.000 0.000 0.310 55 A C -1.442 176.192 177.584 0.083 0.000 1.075 55 A CA -0.784 51.298 52.037 0.076 0.000 0.746 55 A CB 1.984 21.029 19.000 0.074 0.000 1.277 55 A HN 0.468 nan 8.150 nan 0.000 0.425 56 V N 2.655 122.626 119.914 0.095 0.000 2.752 56 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 56 V C -1.577 174.592 176.094 0.126 0.000 1.133 56 V CA -0.595 61.769 62.300 0.106 0.000 0.919 56 V CB 1.417 33.287 31.823 0.078 0.000 1.026 56 V HN 1.029 nan 8.190 nan 0.000 0.429 57 F N 6.818 126.783 119.950 0.024 0.000 2.429 57 F HA 0.696 5.223 4.527 0.000 0.000 0.348 57 F C -0.193 175.616 175.800 0.015 0.000 1.109 57 F CA 0.164 58.175 58.000 0.017 0.000 1.232 57 F CB 1.418 40.423 39.000 0.010 0.000 1.157 57 F HN 0.333 nan 8.300 nan 0.000 0.564 58 V N 5.578 125.014 119.914 -0.797 0.000 2.462 58 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 58 V C 0.291 175.987 176.094 -0.662 0.000 1.020 58 V CA -0.853 61.157 62.300 -0.484 0.000 0.857 58 V CB 1.076 32.744 31.823 -0.258 0.000 1.013 58 V HN 1.058 nan 8.190 nan 0.000 0.431 59 G N 5.666 114.260 108.800 -0.344 0.000 2.254 59 G HA2 0.411 4.371 3.960 -0.000 0.000 0.253 59 G HA3 0.411 4.371 3.960 -0.000 0.000 0.253 59 G C -0.610 174.183 174.900 -0.179 0.000 1.246 59 G CA 0.306 45.311 45.100 -0.159 0.000 0.946 59 G HN 0.585 nan 8.290 nan 0.000 0.474 60 L N 2.814 123.921 121.223 -0.193 0.000 2.565 60 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 60 L C -2.065 174.700 176.870 -0.174 0.000 0.932 60 L CA -0.770 53.946 54.840 -0.207 0.000 0.878 60 L CB 2.558 44.423 42.059 -0.323 0.000 1.333 60 L HN 0.481 nan 8.230 nan 0.000 0.409 61 D N 3.753 124.073 120.400 -0.132 0.000 2.460 61 D HA 0.225 4.865 4.640 -0.000 0.000 0.232 61 D C 1.317 177.568 176.300 -0.082 0.000 1.079 61 D CA -0.283 53.673 54.000 -0.074 0.000 0.864 61 D CB 1.491 42.284 40.800 -0.012 0.000 1.048 61 D HN 0.460 nan 8.370 nan 0.000 0.523 62 V N 2.309 122.138 119.914 -0.140 0.000 2.794 62 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 62 V C 1.817 178.077 176.094 0.276 0.000 1.103 62 V CA 2.363 64.614 62.300 -0.081 0.000 1.125 62 V CB -1.695 30.097 31.823 -0.052 0.000 0.702 62 V HN 0.642 nan 8.190 nan 0.000 0.494 63 T N -2.986 111.698 114.554 0.216 0.000 3.055 63 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 63 T C 0.811 175.764 174.700 0.422 0.000 1.111 63 T CA 0.805 63.103 62.100 0.331 0.000 1.118 63 T CB -0.405 68.581 68.868 0.196 0.000 0.909 63 T HN 0.556 nan 8.240 nan 0.000 0.501 64 D N 1.407 121.952 120.400 0.242 0.000 2.380 64 D HA 0.226 4.866 4.640 -0.000 0.000 0.230 64 D C 0.976 177.287 176.300 0.019 0.000 1.154 64 D CA -0.341 53.724 54.000 0.108 0.000 0.859 64 D CB 1.442 42.268 40.800 0.043 0.000 1.045 64 D HN 0.271 nan 8.370 nan 0.000 0.495 65 K N 3.186 123.383 120.400 -0.338 0.000 1.991 65 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 65 K C 1.690 178.141 176.600 -0.248 0.000 1.049 65 K CA 1.472 57.338 56.287 -0.703 0.000 0.932 65 K CB -0.044 31.679 32.500 -1.294 0.000 0.717 65 K HN 0.402 nan 8.250 nan 0.000 0.441 66 A N 1.258 123.962 122.820 -0.192 0.000 1.978 66 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 66 A C 1.889 179.446 177.584 -0.046 0.000 1.170 66 A CA 2.045 54.019 52.037 -0.105 0.000 0.636 66 A CB -0.967 17.981 19.000 -0.087 0.000 0.810 66 A HN 0.694 nan 8.150 nan 0.000 0.448 67 N N -1.958 116.728 118.700 -0.024 0.000 2.270 67 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 67 N C 1.627 177.159 175.510 0.038 0.000 1.016 67 N CA 0.817 53.861 53.050 -0.009 0.000 0.870 67 N CB -0.223 38.251 38.487 -0.022 0.000 0.979 67 N HN 0.566 nan 8.380 nan 0.000 0.431 68 F N 0.996 120.906 119.950 -0.066 0.000 2.259 68 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 68 F C 1.882 177.625 175.800 -0.095 0.000 1.088 68 F CA 0.489 58.462 58.000 -0.045 0.000 1.358 68 F CB 0.180 39.197 39.000 0.030 0.000 1.040 68 F HN 0.104 nan 8.300 nan 0.000 0.505 69 D N -0.259 120.202 120.400 0.101 0.000 2.097 69 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 69 D C 2.375 178.645 176.300 -0.049 0.000 0.984 69 D CA 1.837 55.818 54.000 -0.032 0.000 0.826 69 D CB -0.378 40.377 40.800 -0.075 0.000 0.973 69 D HN 0.294 nan 8.370 nan 0.000 0.460 70 S N 0.619 116.300 115.700 -0.032 0.000 2.453 70 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 70 S C 2.070 176.641 174.600 -0.049 0.000 1.005 70 S CA 0.829 59.002 58.200 -0.046 0.000 0.949 70 S CB 0.018 63.196 63.200 -0.038 0.000 0.774 70 S HN 0.219 nan 8.310 nan 0.000 0.510 71 A N 1.750 124.555 122.820 -0.026 0.000 1.968 71 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 71 A C 2.129 179.676 177.584 -0.062 0.000 1.169 71 A CA 0.937 52.948 52.037 -0.043 0.000 0.638 71 A CB -0.577 18.390 19.000 -0.055 0.000 0.812 71 A HN 0.574 nan 8.150 nan 0.000 0.446 72 I N -0.560 119.946 120.570 -0.106 0.000 2.584 72 I HA -0.128 4.042 4.170 -0.000 0.000 0.255 72 I C 1.646 177.558 176.117 -0.342 0.000 1.145 72 I CA 0.800 61.886 61.300 -0.357 0.000 1.462 72 I CB -0.339 37.306 38.000 -0.592 0.000 1.102 72 I HN 0.239 nan 8.210 nan 0.000 0.433 73 D N 0.995 121.270 120.400 -0.208 0.000 2.084 73 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 73 D C 1.912 178.157 176.300 -0.092 0.000 0.990 73 D CA 1.466 55.379 54.000 -0.144 0.000 0.826 73 D CB -0.243 40.500 40.800 -0.095 0.000 0.971 73 D HN 0.393 nan 8.370 nan 0.000 0.453 74 E N 0.863 121.022 120.200 -0.069 0.000 2.033 74 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 74 E C 2.053 178.644 176.600 -0.015 0.000 1.011 74 E CA 1.442 57.821 56.400 -0.035 0.000 0.815 74 E CB -0.080 29.600 29.700 -0.032 0.000 0.755 74 E HN 0.148 nan 8.360 nan 0.000 0.451 75 A N 1.353 124.162 122.820 -0.018 0.000 1.873 75 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 75 A C 2.475 180.116 177.584 0.095 0.000 1.193 75 A CA 2.550 54.619 52.037 0.054 0.000 0.629 75 A CB -1.184 17.883 19.000 0.112 0.000 0.826 75 A HN 0.494 nan 8.150 nan 0.000 0.447 76 A N -0.464 122.376 122.820 0.033 0.000 1.859 76 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 76 A C 1.952 179.579 177.584 0.072 0.000 1.198 76 A CA 1.959 54.046 52.037 0.085 0.000 0.629 76 A CB -0.632 18.356 19.000 -0.020 0.000 0.830 76 A HN 0.504 nan 8.150 nan 0.000 0.446 77 E N -0.121 120.096 120.200 0.028 0.000 2.033 77 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 77 E C 1.985 178.609 176.600 0.041 0.000 1.011 77 E CA 1.858 58.275 56.400 0.029 0.000 0.815 77 E CB -0.524 29.182 29.700 0.011 0.000 0.755 77 E HN 0.601 nan 8.360 nan 0.000 0.451 78 K N 1.168 121.593 120.400 0.042 0.000 2.044 78 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 78 K C 2.055 178.691 176.600 0.059 0.000 1.049 78 K CA 1.315 57.630 56.287 0.047 0.000 0.927 78 K CB -0.438 32.090 32.500 0.047 0.000 0.713 78 K HN 0.129 nan 8.250 nan 0.000 0.443 79 L N -0.821 120.450 121.223 0.080 0.000 2.592 79 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 79 L C 1.030 177.952 176.870 0.087 0.000 1.127 79 L CA 0.274 55.168 54.840 0.089 0.000 0.884 79 L CB -0.253 41.877 42.059 0.118 0.000 1.065 79 L HN 0.587 nan 8.230 nan 0.000 0.457 80 G N 0.504 109.353 108.800 0.082 0.000 2.179 80 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.257 80 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.257 80 G C 0.385 175.342 174.900 0.095 0.000 1.010 80 G CA 0.114 45.259 45.100 0.074 0.000 0.736 80 G HN 0.714 nan 8.290 nan 0.000 0.513 81 G N -1.972 106.912 108.800 0.141 0.000 2.338 81 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 81 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 81 G C -1.595 173.494 174.900 0.315 0.000 1.461 81 G CA -0.133 45.077 45.100 0.184 0.000 0.817 81 G HN 1.351 nan 8.290 nan 0.000 0.556 82 F N 1.256 121.290 119.950 0.140 0.000 2.915 82 F HA 0.489 5.016 4.527 -0.000 0.000 0.350 82 F C -0.331 175.659 175.800 0.317 0.000 1.248 82 F CA -0.917 57.204 58.000 0.202 0.000 1.084 82 F CB 1.844 40.937 39.000 0.154 0.000 1.391 82 F HN 0.423 nan 8.300 nan 0.000 0.548 83 D N 3.174 123.534 120.400 -0.066 0.000 2.457 83 D HA 0.239 4.879 4.640 -0.000 0.000 0.254 83 D C -0.495 175.651 176.300 -0.257 0.000 1.097 83 D CA 0.649 54.582 54.000 -0.113 0.000 0.870 83 D CB 1.855 42.649 40.800 -0.010 0.000 1.253 83 D HN 0.131 nan 8.370 nan 0.000 0.500 84 V N 1.975 121.708 119.914 -0.302 0.000 2.733 84 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 84 V C -1.290 174.621 176.094 -0.306 0.000 1.084 84 V CA -0.923 61.229 62.300 -0.246 0.000 0.905 84 V CB 2.973 34.614 31.823 -0.303 0.000 1.010 84 V HN -0.032 nan 8.190 nan 0.000 0.424 85 L N 5.877 127.057 121.223 -0.071 0.000 2.333 85 L HA 0.790 5.130 4.340 -0.000 0.000 0.280 85 L C -0.702 176.197 176.870 0.048 0.000 1.004 85 L CA -0.167 54.685 54.840 0.021 0.000 0.820 85 L CB 1.941 44.094 42.059 0.157 0.000 1.247 85 L HN 0.440 nan 8.230 nan 0.000 0.416 86 V N 5.370 125.324 119.914 0.068 0.000 2.284 86 V HA 0.374 4.494 4.120 -0.000 0.000 0.274 86 V C -0.044 176.142 176.094 0.153 0.000 1.023 86 V CA -0.708 61.651 62.300 0.099 0.000 0.808 86 V CB 0.722 32.576 31.823 0.053 0.000 1.035 86 V HN 0.715 nan 8.190 nan 0.000 0.445 87 N N 3.797 122.589 118.700 0.153 0.000 2.605 87 N HA 0.006 4.746 4.740 -0.000 0.000 0.282 87 N C 0.923 176.502 175.510 0.114 0.000 1.206 87 N CA 0.223 53.369 53.050 0.160 0.000 1.074 87 N CB 0.398 38.957 38.487 0.120 0.000 1.434 87 N HN 0.712 nan 8.380 nan 0.000 0.506 88 N N 1.091 119.875 118.700 0.139 0.000 2.415 88 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 88 N C 0.190 175.755 175.510 0.091 0.000 1.048 88 N CA -0.182 52.959 53.050 0.152 0.000 0.895 88 N CB 0.285 38.888 38.487 0.193 0.000 1.036 88 N HN 0.381 nan 8.380 nan 0.000 0.449 89 A N -0.152 122.709 122.820 0.068 0.000 2.546 89 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 89 A C 0.592 178.196 177.584 0.032 0.000 1.063 89 A CA 0.723 52.784 52.037 0.039 0.000 0.757 89 A CB -0.536 18.468 19.000 0.008 0.000 0.991 89 A HN 0.448 nan 8.150 nan 0.000 0.503 90 G N 0.649 109.467 108.800 0.030 0.000 2.489 90 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 90 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 90 G C -0.849 174.073 174.900 0.036 0.000 1.487 90 G CA -0.144 44.971 45.100 0.026 0.000 0.795 90 G HN 1.520 nan 8.290 nan 0.000 0.513 91 I N -2.044 118.551 120.570 0.042 0.000 3.002 91 I HA 0.964 5.133 4.170 -0.000 0.000 0.310 91 I C -0.069 176.083 176.117 0.060 0.000 1.087 91 I CA -1.572 59.740 61.300 0.021 0.000 1.017 91 I CB 2.376 40.372 38.000 -0.007 0.000 1.226 91 I HN 0.922 nan 8.210 nan 0.000 0.443 92 A N 2.780 125.552 122.820 -0.079 0.000 2.365 92 A HA 0.720 5.040 4.320 -0.000 0.000 0.318 92 A C -0.923 176.550 177.584 -0.184 0.000 1.091 92 A CA -0.605 51.285 52.037 -0.245 0.000 0.763 92 A CB 1.657 20.294 19.000 -0.604 0.000 1.248 92 A HN 0.804 nan 8.150 nan 0.000 0.442 93 Q N 0.491 120.210 119.800 -0.135 0.000 2.365 93 Q HA 0.621 4.960 4.340 -0.000 0.000 0.269 93 Q C -1.681 174.245 176.000 -0.124 0.000 1.061 93 Q CA -0.632 55.115 55.803 -0.092 0.000 0.816 93 Q CB 2.491 31.221 28.738 -0.014 0.000 1.325 93 Q HN 0.603 nan 8.270 nan 0.000 0.446 94 I N 2.439 122.937 120.570 -0.120 0.000 2.448 94 I HA 0.394 4.564 4.170 -0.000 0.000 0.281 94 I C -0.741 175.344 176.117 -0.054 0.000 1.027 94 I CA -0.153 61.078 61.300 -0.114 0.000 1.111 94 I CB 1.457 39.351 38.000 -0.176 0.000 1.236 94 I HN 0.393 nan 8.210 nan 0.000 0.452 95 K N 6.580 126.970 120.400 -0.017 0.000 2.580 95 K HA 0.515 4.835 4.320 -0.000 0.000 0.258 95 K C -3.029 173.583 176.600 0.021 0.000 0.936 95 K CA -1.430 54.858 56.287 0.001 0.000 0.852 95 K CB 2.271 34.771 32.500 0.001 0.000 1.329 95 K HN 0.075 nan 8.250 nan 0.000 0.430 96 P HA -0.108 nan 4.420 nan 0.000 0.265 96 P C 0.914 178.232 177.300 0.030 0.000 1.187 96 P CA -0.439 62.680 63.100 0.032 0.000 0.766 96 P CB 0.481 32.197 31.700 0.027 0.000 0.820 97 L N 4.042 125.285 121.223 0.034 0.000 2.021 97 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 97 L C 1.650 178.534 176.870 0.022 0.000 1.074 97 L CA 2.197 57.056 54.840 0.031 0.000 0.760 97 L CB -1.241 40.834 42.059 0.028 0.000 0.889 97 L HN 0.442 nan 8.230 nan 0.000 0.433 98 L N -0.485 120.749 121.223 0.018 0.000 2.261 98 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 98 L C 2.300 179.177 176.870 0.012 0.000 1.114 98 L CA 1.113 55.961 54.840 0.013 0.000 0.777 98 L CB -0.329 41.737 42.059 0.012 0.000 0.910 98 L HN 0.394 nan 8.230 nan 0.000 0.440 99 E N -0.839 119.370 120.200 0.014 0.000 2.400 99 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 99 E C 0.520 177.128 176.600 0.013 0.000 1.012 99 E CA -0.222 56.185 56.400 0.012 0.000 0.875 99 E CB 0.489 30.195 29.700 0.011 0.000 0.859 99 E HN 0.129 nan 8.360 nan 0.000 0.498 100 V N 3.265 123.190 119.914 0.018 0.000 2.584 100 V HA -0.085 4.034 4.120 -0.000 0.000 0.303 100 V C 0.753 176.857 176.094 0.018 0.000 1.035 100 V CA 0.701 63.014 62.300 0.023 0.000 1.172 100 V CB 0.051 31.893 31.823 0.033 0.000 0.896 100 V HN 0.266 nan 8.190 nan 0.000 0.486 101 T N 0.842 115.406 114.554 0.017 0.000 2.944 101 T HA 0.360 4.710 4.350 -0.000 0.000 0.284 101 T C 0.937 175.645 174.700 0.015 0.000 1.010 101 T CA -0.282 61.826 62.100 0.013 0.000 1.025 101 T CB 1.716 70.591 68.868 0.010 0.000 1.079 101 T HN 0.727 nan 8.240 nan 0.000 0.516 102 E N 0.146 120.351 120.200 0.008 0.000 2.153 102 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 102 E C 1.819 178.426 176.600 0.012 0.000 0.988 102 E CA 1.368 57.771 56.400 0.005 0.000 0.811 102 E CB -0.044 29.656 29.700 0.000 0.000 0.746 102 E HN 0.864 nan 8.360 nan 0.000 0.466 103 E N 0.387 120.595 120.200 0.014 0.000 2.051 103 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 103 E C 1.535 178.147 176.600 0.020 0.000 0.991 103 E CA 1.654 58.063 56.400 0.016 0.000 0.799 103 E CB -0.041 29.666 29.700 0.013 0.000 0.748 103 E HN 0.295 nan 8.360 nan 0.000 0.449 104 D N 0.844 121.257 120.400 0.022 0.000 2.092 104 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 104 D C 2.251 178.581 176.300 0.050 0.000 0.994 104 D CA 1.106 55.123 54.000 0.028 0.000 0.828 104 D CB -0.393 40.424 40.800 0.028 0.000 0.963 104 D HN 0.281 nan 8.370 nan 0.000 0.450 105 L N 0.736 121.998 121.223 0.066 0.000 1.990 105 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 105 L C 2.528 179.471 176.870 0.122 0.000 1.072 105 L CA 1.439 56.354 54.840 0.124 0.000 0.755 105 L CB -0.429 41.657 42.059 0.044 0.000 0.889 105 L HN 0.001 nan 8.230 nan 0.000 0.432 106 K N -0.456 119.967 120.400 0.039 0.000 2.063 106 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 106 K C 2.162 178.760 176.600 -0.004 0.000 1.048 106 K CA 1.703 58.000 56.287 0.017 0.000 0.928 106 K CB -0.187 32.332 32.500 0.032 0.000 0.713 106 K HN 0.360 nan 8.250 nan 0.000 0.442 107 Q N 1.015 120.821 119.800 0.010 0.000 2.016 107 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 107 Q C 2.161 178.135 176.000 -0.043 0.000 0.978 107 Q CA 1.345 57.144 55.803 -0.007 0.000 0.833 107 Q CB -0.063 28.677 28.738 0.004 0.000 0.895 107 Q HN 0.347 nan 8.270 nan 0.000 0.427 108 I N -0.193 120.357 120.570 -0.034 0.000 2.394 108 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 108 I C 1.411 177.378 176.117 -0.249 0.000 1.136 108 I CA 0.977 62.216 61.300 -0.102 0.000 1.425 108 I CB 0.047 37.998 38.000 -0.081 0.000 1.079 108 I HN 0.315 nan 8.210 nan 0.000 0.425 109 Y N -0.224 119.898 120.300 -0.296 0.000 2.314 109 Y HA -0.209 4.341 4.550 -0.000 0.000 0.293 109 Y C 2.948 178.329 175.900 -0.865 0.000 1.129 109 Y CA 1.659 59.441 58.100 -0.531 0.000 1.201 109 Y CB -0.438 37.656 38.460 -0.609 0.000 0.999 109 Y HN 0.166 nan 8.280 nan 0.000 0.541 110 S N -0.625 114.732 115.700 -0.572 0.000 2.348 110 S HA -0.148 4.321 4.470 -0.000 0.000 0.221 110 S C 2.073 176.590 174.600 -0.138 0.000 1.033 110 S CA 1.686 59.655 58.200 -0.385 0.000 1.010 110 S CB -0.641 62.528 63.200 -0.052 0.000 0.891 110 S HN 0.175 nan 8.310 nan 0.000 0.442 111 V N 2.165 122.017 119.914 -0.104 0.000 2.453 111 V HA -0.008 4.112 4.120 -0.000 0.000 0.247 111 V C 2.038 178.096 176.094 -0.061 0.000 1.048 111 V CA 1.715 63.991 62.300 -0.040 0.000 1.049 111 V CB -0.826 30.980 31.823 -0.029 0.000 0.672 111 V HN 0.429 nan 8.190 nan 0.000 0.457 112 N N -0.737 117.876 118.700 -0.145 0.000 2.415 112 N HA 0.042 4.781 4.740 -0.000 0.000 0.176 112 N C 1.279 176.696 175.510 -0.154 0.000 1.042 112 N CA 0.717 53.668 53.050 -0.164 0.000 0.902 112 N CB 0.820 39.154 38.487 -0.254 0.000 0.986 112 N HN 0.365 nan 8.380 nan 0.000 0.447 113 V N -0.792 119.032 119.914 -0.150 0.000 3.029 113 V HA 0.111 4.231 4.120 -0.000 0.000 0.230 113 V C 1.377 177.615 176.094 0.241 0.000 1.254 113 V CA 0.168 62.487 62.300 0.031 0.000 1.276 113 V CB -0.260 31.614 31.823 0.085 0.000 1.080 113 V HN -0.063 nan 8.190 nan 0.000 0.495 114 F N 2.511 122.416 119.950 -0.074 0.000 2.126 114 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 114 F C 2.883 178.261 175.800 -0.704 0.000 1.096 114 F CA 1.617 59.375 58.000 -0.404 0.000 1.255 114 F CB -1.607 37.138 39.000 -0.424 0.000 0.997 114 F HN 0.352 nan 8.300 nan 0.000 0.479 115 S N 0.173 115.813 115.700 -0.100 0.000 2.370 115 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 115 S C 2.121 176.842 174.600 0.202 0.000 1.033 115 S CA 1.526 59.808 58.200 0.137 0.000 1.011 115 S CB -1.257 62.085 63.200 0.238 0.000 0.852 115 S HN 0.162 nan 8.310 nan 0.000 0.457 116 V N 0.735 120.717 119.914 0.114 0.000 2.407 116 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 116 V C 2.234 178.331 176.094 0.004 0.000 1.055 116 V CA 1.766 64.102 62.300 0.060 0.000 1.049 116 V CB -1.164 30.651 31.823 -0.013 0.000 0.662 116 V HN 0.404 nan 8.190 nan 0.000 0.455 117 F N -0.321 119.562 119.950 -0.111 0.000 2.134 117 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 117 F C 2.154 177.958 175.800 0.006 0.000 1.097 117 F CA 1.876 59.825 58.000 -0.086 0.000 1.264 117 F CB -0.526 38.385 39.000 -0.149 0.000 1.001 117 F HN 0.074 nan 8.300 nan 0.000 0.479 118 F N -0.726 119.306 119.950 0.137 0.000 2.102 118 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 118 F C 2.655 178.159 175.800 -0.494 0.000 1.105 118 F CA 0.566 58.525 58.000 -0.069 0.000 1.239 118 F CB -1.178 37.885 39.000 0.104 0.000 0.991 118 F HN -0.010 nan 8.300 nan 0.000 0.474 119 G N 0.715 109.182 108.800 -0.555 0.000 2.418 119 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 119 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 119 G C 1.596 176.228 174.900 -0.446 0.000 1.158 119 G CA 0.852 45.309 45.100 -1.072 0.000 0.771 119 G HN 0.308 nan 8.290 nan 0.000 0.545 120 I N 0.238 120.679 120.570 -0.215 0.000 2.226 120 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 120 I C 3.051 179.094 176.117 -0.125 0.000 1.100 120 I CA 1.241 62.461 61.300 -0.134 0.000 1.374 120 I CB -0.298 37.634 38.000 -0.113 0.000 1.057 120 I HN 0.266 nan 8.210 nan 0.000 0.413 121 Q N 0.704 120.452 119.800 -0.085 0.000 2.020 121 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 121 Q C 2.502 178.414 176.000 -0.147 0.000 0.982 121 Q CA 1.800 57.569 55.803 -0.057 0.000 0.838 121 Q CB -0.365 28.387 28.738 0.023 0.000 0.899 121 Q HN 0.555 nan 8.270 nan 0.000 0.423 122 A N 1.439 124.118 122.820 -0.235 0.000 1.851 122 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 122 A C 2.375 179.744 177.584 -0.358 0.000 1.195 122 A CA 1.939 53.801 52.037 -0.292 0.000 0.622 122 A CB -1.178 17.596 19.000 -0.377 0.000 0.831 122 A HN 0.420 nan 8.150 nan 0.000 0.444 123 A N -0.871 121.708 122.820 -0.403 0.000 1.883 123 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 123 A C 2.502 179.550 177.584 -0.893 0.000 1.186 123 A CA 2.485 54.180 52.037 -0.570 0.000 0.624 123 A CB -1.175 17.574 19.000 -0.419 0.000 0.822 123 A HN 0.646 nan 8.150 nan 0.000 0.444 124 S N -0.569 114.855 115.700 -0.461 0.000 2.359 124 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 124 S C 2.283 176.824 174.600 -0.098 0.000 1.039 124 S CA 1.613 59.704 58.200 -0.181 0.000 1.042 124 S CB -0.405 62.802 63.200 0.011 0.000 0.915 124 S HN 0.598 nan 8.310 nan 0.000 0.439 125 R N 1.162 121.585 120.500 -0.129 0.000 2.094 125 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 125 R C 2.379 178.638 176.300 -0.068 0.000 1.137 125 R CA 1.759 57.815 56.100 -0.073 0.000 0.943 125 R CB -1.199 29.038 30.300 -0.105 0.000 0.850 125 R HN 0.362 nan 8.270 nan 0.000 0.433 126 K N 0.844 121.132 120.400 -0.187 0.000 2.009 126 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 126 K C 2.150 178.815 176.600 0.109 0.000 1.049 126 K CA 1.577 57.792 56.287 -0.120 0.000 0.929 126 K CB -0.693 31.618 32.500 -0.315 0.000 0.714 126 K HN 0.172 nan 8.250 nan 0.000 0.440 127 F N 1.228 121.235 119.950 0.095 0.000 2.043 127 F HA -0.336 4.190 4.527 -0.000 0.000 0.297 127 F C 2.147 178.036 175.800 0.149 0.000 1.118 127 F CA 1.165 59.206 58.000 0.067 0.000 1.202 127 F CB -0.383 38.456 39.000 -0.269 0.000 0.965 127 F HN 0.198 nan 8.300 nan 0.000 0.482 128 D N 0.120 120.751 120.400 0.386 0.000 2.097 128 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 128 D C 1.957 178.354 176.300 0.161 0.000 0.989 128 D CA 1.424 55.585 54.000 0.268 0.000 0.827 128 D CB -0.692 40.237 40.800 0.214 0.000 0.966 128 D HN 0.442 nan 8.370 nan 0.000 0.456 129 E N 0.731 121.002 120.200 0.120 0.000 2.070 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 129 E C 2.071 178.725 176.600 0.090 0.000 1.004 129 E CA 0.789 57.234 56.400 0.076 0.000 0.805 129 E CB -0.126 29.596 29.700 0.038 0.000 0.744 129 E HN 0.241 nan 8.360 nan 0.000 0.451 130 L N -0.024 121.276 121.223 0.129 0.000 2.610 130 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 130 L C 1.147 178.090 176.870 0.121 0.000 1.149 130 L CA 0.293 55.210 54.840 0.128 0.000 0.872 130 L CB -0.202 41.960 42.059 0.173 0.000 0.992 130 L HN 0.379 nan 8.230 nan 0.000 0.447 131 G N 1.091 109.970 108.800 0.132 0.000 2.351 131 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.297 131 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.297 131 G C -0.423 174.546 174.900 0.114 0.000 1.054 131 G CA 0.510 45.676 45.100 0.111 0.000 1.123 131 G HN 0.198 nan 8.290 nan 0.000 0.512 132 V N -0.653 119.361 119.914 0.166 0.000 3.188 132 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 132 V C -0.523 175.674 176.094 0.172 0.000 1.232 132 V CA -1.323 61.050 62.300 0.120 0.000 1.043 132 V CB 1.966 33.838 31.823 0.081 0.000 1.068 132 V HN 0.363 nan 8.190 nan 0.000 0.439 133 K N 2.630 123.066 120.400 0.060 0.000 2.234 133 K HA 0.644 4.964 4.320 -0.000 0.000 0.277 133 K C 0.024 176.468 176.600 -0.259 0.000 1.038 133 K CA -0.010 56.339 56.287 0.102 0.000 0.888 133 K CB 1.471 33.995 32.500 0.041 0.000 1.091 133 K HN 0.894 nan 8.250 nan 0.000 0.467 134 G N 2.285 110.637 108.800 -0.747 0.000 2.509 134 G HA2 0.442 4.402 3.960 -0.000 0.000 0.328 134 G HA3 0.442 4.402 3.960 -0.000 0.000 0.328 134 G C -0.989 173.428 174.900 -0.804 0.000 1.194 134 G CA -0.679 43.444 45.100 -1.628 0.000 0.967 134 G HN 0.402 nan 8.290 nan 0.000 0.488 135 K N 0.090 120.148 120.400 -0.570 0.000 2.376 135 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 135 K C -0.975 175.611 176.600 -0.022 0.000 0.939 135 K CA -0.418 55.751 56.287 -0.196 0.000 0.809 135 K CB 2.540 34.936 32.500 -0.173 0.000 1.121 135 K HN 0.289 nan 8.250 nan 0.000 0.425 136 I N 4.610 125.207 120.570 0.044 0.000 2.378 136 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 136 I C -0.458 175.675 176.117 0.026 0.000 0.992 136 I CA -0.790 60.556 61.300 0.077 0.000 1.154 136 I CB 1.246 39.302 38.000 0.093 0.000 1.315 136 I HN 0.404 nan 8.210 nan 0.000 0.448 137 I N 6.200 126.793 120.570 0.039 0.000 2.410 137 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 137 I C -0.641 175.534 176.117 0.096 0.000 1.009 137 I CA -0.664 60.681 61.300 0.075 0.000 1.111 137 I CB 1.188 39.246 38.000 0.097 0.000 1.262 137 I HN 0.514 nan 8.210 nan 0.000 0.443 138 N N 4.530 123.229 118.700 -0.001 0.000 2.456 138 N HA 0.526 5.266 4.740 -0.000 0.000 0.296 138 N C -0.344 174.890 175.510 -0.460 0.000 1.102 138 N CA -0.569 52.407 53.050 -0.124 0.000 0.924 138 N CB 2.265 40.671 38.487 -0.135 0.000 1.186 138 N HN 0.628 nan 8.380 nan 0.000 0.492 139 A N 0.764 123.260 122.820 -0.540 0.000 2.343 139 A HA 0.609 4.929 4.320 -0.000 0.000 0.305 139 A C 0.467 177.723 177.584 -0.546 0.000 1.308 139 A CA -0.392 51.066 52.037 -0.965 0.000 0.949 139 A CB -0.329 18.423 19.000 -0.414 0.000 1.148 139 A HN 0.760 nan 8.150 nan 0.000 0.545 140 A N 2.276 124.765 122.820 -0.551 0.000 3.516 140 A HA 0.945 5.265 4.320 -0.000 0.000 0.164 140 A C 0.589 178.048 177.584 -0.209 0.000 1.887 140 A CA 0.186 52.037 52.037 -0.310 0.000 0.978 140 A CB 0.437 19.286 19.000 -0.251 0.000 1.863 140 A HN 1.967 nan 8.150 nan 0.000 0.697 141 S N -2.931 112.685 115.700 -0.140 0.000 2.633 141 S HA 0.253 4.722 4.470 -0.000 0.000 0.271 141 S C 0.540 175.122 174.600 -0.030 0.000 1.112 141 S CA 0.040 58.217 58.200 -0.038 0.000 0.828 141 S CB -0.329 62.883 63.200 0.020 0.000 1.086 141 S HN 1.304 nan 8.310 nan 0.000 0.461 142 I N 0.922 121.506 120.570 0.023 0.000 2.454 142 I HA 0.159 4.329 4.170 -0.000 0.000 0.254 142 I C 1.957 178.181 176.117 0.179 0.000 1.156 142 I CA 1.650 62.993 61.300 0.072 0.000 1.433 142 I CB -0.673 37.389 38.000 0.104 0.000 1.082 142 I HN 0.542 nan 8.210 nan 0.000 0.432 143 A N 1.119 124.020 122.820 0.135 0.000 2.239 143 A HA 0.368 4.688 4.320 -0.000 0.000 0.209 143 A C 2.296 179.983 177.584 0.171 0.000 1.171 143 A CA 1.118 53.336 52.037 0.301 0.000 0.768 143 A CB -0.555 18.595 19.000 0.250 0.000 0.790 143 A HN 0.593 nan 8.150 nan 0.000 0.478 144 A N -0.936 121.800 122.820 -0.140 0.000 2.220 144 A HA 0.345 4.665 4.320 -0.000 0.000 0.211 144 A C 1.564 178.495 177.584 -1.087 0.000 1.176 144 A CA 0.490 52.166 52.037 -0.602 0.000 0.834 144 A CB 0.013 18.771 19.000 -0.403 0.000 0.868 144 A HN 0.361 nan 8.150 nan 0.000 0.488 145 I N -1.192 119.113 120.570 -0.442 0.000 3.339 145 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 145 I C 0.799 176.949 176.117 0.054 0.000 1.201 145 I CA 0.882 62.026 61.300 -0.258 0.000 1.434 145 I CB -0.442 37.510 38.000 -0.081 0.000 1.152 145 I HN 0.402 nan 8.210 nan 0.000 0.443 146 Q N 0.867 120.821 119.800 0.256 0.000 2.271 146 Q HA 0.521 4.860 4.340 -0.000 0.000 0.268 146 Q C -0.326 175.928 176.000 0.424 0.000 1.021 146 Q CA -0.474 55.518 55.803 0.315 0.000 0.802 146 Q CB 2.575 31.359 28.738 0.077 0.000 1.282 146 Q HN 0.282 nan 8.270 nan 0.000 0.431 147 G N 2.328 111.328 108.800 0.332 0.000 2.441 147 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 147 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 147 G C -0.964 173.985 174.900 0.082 0.000 1.281 147 G CA -0.014 45.239 45.100 0.255 0.000 0.854 147 G HN 0.429 nan 8.290 nan 0.000 0.560 148 F N 1.888 121.936 119.950 0.163 0.000 2.458 148 F HA 0.406 4.933 4.527 -0.000 0.000 0.336 148 F C -1.791 174.083 175.800 0.123 0.000 1.114 148 F CA -2.156 55.937 58.000 0.155 0.000 0.987 148 F CB 2.363 41.496 39.000 0.221 0.000 1.130 148 F HN 0.234 nan 8.300 nan 0.000 0.458 149 P HA 0.257 nan 4.420 nan 0.000 0.269 149 P C 0.638 178.054 177.300 0.194 0.000 1.209 149 P CA 0.315 63.499 63.100 0.139 0.000 0.776 149 P CB 0.553 32.304 31.700 0.085 0.000 0.876 150 I N -1.322 119.328 120.570 0.134 0.000 3.934 150 I HA -0.309 3.861 4.170 -0.000 0.000 0.141 150 I C 0.189 176.365 176.117 0.098 0.000 0.349 150 I CA 1.057 62.423 61.300 0.110 0.000 1.248 150 I CB -1.265 36.811 38.000 0.128 0.000 1.101 150 I HN 0.252 nan 8.210 nan 0.000 0.205 151 L N 0.960 122.277 121.223 0.156 0.000 3.186 151 L HA 0.262 4.602 4.340 -0.000 0.000 0.292 151 L C 1.560 178.557 176.870 0.211 0.000 1.303 151 L CA 0.814 55.744 54.840 0.150 0.000 0.940 151 L CB 0.816 42.954 42.059 0.132 0.000 1.358 151 L HN 0.275 nan 8.230 nan 0.000 0.581 152 S N -0.308 115.483 115.700 0.151 0.000 2.356 152 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 152 S C 2.203 176.873 174.600 0.118 0.000 1.032 152 S CA 1.000 59.275 58.200 0.125 0.000 1.005 152 S CB -0.233 63.014 63.200 0.078 0.000 0.867 152 S HN 0.386 nan 8.310 nan 0.000 0.449 153 A N 1.178 124.066 122.820 0.112 0.000 1.873 153 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 153 A C 2.127 179.752 177.584 0.068 0.000 1.193 153 A CA 1.852 53.954 52.037 0.108 0.000 0.629 153 A CB -1.536 17.521 19.000 0.094 0.000 0.826 153 A HN 0.694 nan 8.150 nan 0.000 0.447 154 Y N 1.278 121.560 120.300 -0.031 0.000 2.097 154 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 154 Y C 2.812 178.705 175.900 -0.013 0.000 1.152 154 Y CA 1.873 59.934 58.100 -0.065 0.000 1.136 154 Y CB -0.583 37.836 38.460 -0.068 0.000 0.975 154 Y HN 0.302 nan 8.280 nan 0.000 0.498 155 S N -0.551 115.221 115.700 0.120 0.000 2.365 155 S HA -0.263 4.206 4.470 -0.000 0.000 0.225 155 S C 2.051 176.734 174.600 0.139 0.000 1.039 155 S CA 2.173 60.468 58.200 0.158 0.000 1.033 155 S CB -0.996 62.387 63.200 0.305 0.000 0.887 155 S HN 0.801 nan 8.310 nan 0.000 0.447 156 T N 0.803 115.393 114.554 0.059 0.000 2.833 156 T HA -0.142 4.207 4.350 -0.000 0.000 0.269 156 T C 2.037 176.745 174.700 0.012 0.000 1.054 156 T CA 1.806 63.953 62.100 0.078 0.000 1.135 156 T CB -1.175 67.784 68.868 0.153 0.000 0.869 156 T HN 0.613 nan 8.240 nan 0.000 0.466 157 T N 0.213 114.593 114.554 -0.291 0.000 2.812 157 T HA 0.031 4.381 4.350 -0.000 0.000 0.264 157 T C 1.997 176.528 174.700 -0.282 0.000 1.042 157 T CA 0.526 62.314 62.100 -0.519 0.000 1.140 157 T CB -0.273 68.159 68.868 -0.727 0.000 0.870 157 T HN 0.166 nan 8.240 nan 0.000 0.445 158 K N 0.521 120.737 120.400 -0.308 0.000 2.148 158 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 158 K C 1.870 178.397 176.600 -0.122 0.000 1.050 158 K CA 0.731 56.857 56.287 -0.269 0.000 0.942 158 K CB -0.760 31.513 32.500 -0.378 0.000 0.724 158 K HN 0.428 nan 8.250 nan 0.000 0.446 159 F N 1.333 121.211 119.950 -0.119 0.000 2.186 159 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 159 F C 2.375 178.159 175.800 -0.026 0.000 1.090 159 F CA 1.183 59.157 58.000 -0.044 0.000 1.307 159 F CB -0.441 38.558 39.000 -0.002 0.000 1.019 159 F HN 0.008 nan 8.300 nan 0.000 0.489 160 A N -0.439 122.481 122.820 0.166 0.000 1.902 160 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 160 A C 2.347 179.960 177.584 0.047 0.000 1.181 160 A CA 1.799 53.923 52.037 0.144 0.000 0.623 160 A CB -1.216 17.902 19.000 0.197 0.000 0.818 160 A HN 0.162 nan 8.150 nan 0.000 0.443 161 V N 0.152 120.044 119.914 -0.037 0.000 2.332 161 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 161 V C 2.644 178.669 176.094 -0.114 0.000 1.055 161 V CA 2.332 64.571 62.300 -0.100 0.000 1.038 161 V CB -0.829 30.899 31.823 -0.157 0.000 0.651 161 V HN 0.686 nan 8.190 nan 0.000 0.450 162 R N 0.292 120.722 120.500 -0.116 0.000 2.080 162 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 162 R C 2.344 178.599 176.300 -0.075 0.000 1.137 162 R CA 2.051 58.075 56.100 -0.127 0.000 0.943 162 R CB -0.826 29.357 30.300 -0.196 0.000 0.846 162 R HN 0.521 nan 8.270 nan 0.000 0.431 163 G N 1.047 109.832 108.800 -0.025 0.000 2.422 163 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 163 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 163 G C 1.487 176.362 174.900 -0.042 0.000 1.140 163 G CA 0.382 45.480 45.100 -0.002 0.000 0.775 163 G HN 0.299 nan 8.290 nan 0.000 0.545 164 L N 0.555 121.727 121.223 -0.085 0.000 2.017 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 164 L C 3.065 179.826 176.870 -0.182 0.000 1.073 164 L CA 1.887 56.602 54.840 -0.209 0.000 0.745 164 L CB -0.538 41.320 42.059 -0.334 0.000 0.894 164 L HN 0.225 nan 8.230 nan 0.000 0.432 165 T N -0.520 113.951 114.554 -0.138 0.000 2.665 165 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 165 T C 1.763 176.415 174.700 -0.079 0.000 1.035 165 T CA 1.726 63.762 62.100 -0.107 0.000 1.151 165 T CB -0.219 68.592 68.868 -0.094 0.000 0.862 165 T HN 0.462 nan 8.240 nan 0.000 0.438 166 Q N 0.515 120.276 119.800 -0.065 0.000 2.050 166 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 166 Q C 2.805 178.781 176.000 -0.040 0.000 0.980 166 Q CA 1.451 57.228 55.803 -0.044 0.000 0.840 166 Q CB -0.349 28.372 28.738 -0.029 0.000 0.898 166 Q HN 0.568 nan 8.270 nan 0.000 0.424 167 A N 1.218 124.011 122.820 -0.045 0.000 1.877 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 167 A C 2.332 179.890 177.584 -0.044 0.000 1.186 167 A CA 1.665 53.681 52.037 -0.034 0.000 0.620 167 A CB -0.906 18.078 19.000 -0.028 0.000 0.822 167 A HN 0.401 nan 8.150 nan 0.000 0.443 168 A N -0.142 122.630 122.820 -0.080 0.000 1.902 168 A HA 0.130 4.449 4.320 -0.000 0.000 0.217 168 A C 2.507 180.075 177.584 -0.026 0.000 1.181 168 A CA 2.213 54.209 52.037 -0.068 0.000 0.623 168 A CB -1.044 17.888 19.000 -0.114 0.000 0.818 168 A HN 1.099 nan 8.150 nan 0.000 0.443 169 A N -0.721 122.080 122.820 -0.032 0.000 1.902 169 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 169 A C 2.101 179.675 177.584 -0.018 0.000 1.181 169 A CA 1.699 53.724 52.037 -0.020 0.000 0.623 169 A CB -0.541 18.438 19.000 -0.034 0.000 0.818 169 A HN 0.669 nan 8.150 nan 0.000 0.443 170 Q N -1.075 118.712 119.800 -0.021 0.000 2.230 170 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 170 Q C 1.859 177.855 176.000 -0.007 0.000 0.963 170 Q CA 1.253 57.046 55.803 -0.017 0.000 0.866 170 Q CB -0.011 28.719 28.738 -0.015 0.000 0.931 170 Q HN 0.772 nan 8.270 nan 0.000 0.452 171 E N 0.176 120.376 120.200 -0.001 0.000 2.140 171 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 171 E C 1.604 178.214 176.600 0.016 0.000 0.973 171 E CA 0.358 56.763 56.400 0.009 0.000 0.829 171 E CB 0.330 30.039 29.700 0.015 0.000 0.781 171 E HN 0.278 nan 8.360 nan 0.000 0.466 172 L N 0.103 121.344 121.223 0.030 0.000 2.509 172 L HA 0.130 4.470 4.340 -0.000 0.000 0.222 172 L C 2.374 179.251 176.870 0.012 0.000 1.123 172 L CA 0.151 55.024 54.840 0.055 0.000 0.856 172 L CB -0.195 41.950 42.059 0.143 0.000 0.985 172 L HN 0.104 nan 8.230 nan 0.000 0.456 173 A N 1.936 124.756 122.820 0.000 0.000 1.896 173 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 173 A C 0.087 177.646 177.584 -0.042 0.000 1.206 173 A CA 2.138 54.163 52.037 -0.021 0.000 0.647 173 A CB -2.012 16.972 19.000 -0.027 0.000 0.828 173 A HN 0.318 nan 8.150 nan 0.000 0.455 174 P HA -0.163 nan 4.420 nan 0.000 0.222 174 P C 0.618 177.868 177.300 -0.083 0.000 1.142 174 P CA 1.413 64.486 63.100 -0.045 0.000 0.788 174 P CB -0.125 31.558 31.700 -0.029 0.000 0.767 175 K N -1.489 118.823 120.400 -0.147 0.000 2.374 175 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 175 K C 1.244 177.619 176.600 -0.376 0.000 1.023 175 K CA 0.597 56.712 56.287 -0.288 0.000 1.103 175 K CB 0.039 32.275 32.500 -0.441 0.000 0.848 175 K HN 0.144 nan 8.250 nan 0.000 0.528 176 G N 1.846 110.525 108.800 -0.203 0.000 2.157 176 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 176 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 176 G C -0.364 174.530 174.900 -0.010 0.000 0.979 176 G CA -0.042 44.997 45.100 -0.102 0.000 0.650 176 G HN 0.513 nan 8.290 nan 0.000 0.529 177 H N 0.826 119.891 119.070 -0.009 0.000 2.487 177 H HA 0.574 5.130 4.556 -0.000 0.000 0.333 177 H C 0.718 176.034 175.328 -0.020 0.000 1.114 177 H CA 0.010 56.048 56.048 -0.016 0.000 1.310 177 H CB 1.324 31.139 29.762 0.089 0.000 1.462 177 H HN 0.350 nan 8.280 nan 0.000 0.516 178 T N -0.320 114.285 114.554 0.084 0.000 2.942 178 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 178 T C -0.582 174.130 174.700 0.020 0.000 1.044 178 T CA -0.880 61.232 62.100 0.019 0.000 1.023 178 T CB 1.526 70.374 68.868 -0.032 0.000 1.123 178 T HN 0.290 nan 8.240 nan 0.000 0.512 179 V N 2.548 122.460 119.914 -0.004 0.000 2.567 179 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 179 V C -1.011 175.067 176.094 -0.027 0.000 1.047 179 V CA -0.863 61.431 62.300 -0.011 0.000 0.880 179 V CB 1.518 33.330 31.823 -0.018 0.000 1.009 179 V HN 0.975 nan 8.190 nan 0.000 0.429 180 N N 2.052 120.738 118.700 -0.023 0.000 2.697 180 N HA 0.917 5.657 4.740 -0.000 0.000 0.272 180 N C -0.728 174.778 175.510 -0.007 0.000 1.381 180 N CA -0.406 52.636 53.050 -0.014 0.000 0.797 180 N CB 2.691 41.175 38.487 -0.004 0.000 1.523 180 N HN 0.816 nan 8.380 nan 0.000 0.518 181 A N 0.007 122.825 122.820 -0.002 0.000 2.556 181 A HA 0.692 5.012 4.320 -0.000 0.000 0.294 181 A C -1.881 175.726 177.584 0.039 0.000 1.091 181 A CA -0.665 51.345 52.037 -0.045 0.000 0.704 181 A CB 0.994 19.909 19.000 -0.141 0.000 1.300 181 A HN 0.625 nan 8.150 nan 0.000 0.406 182 Y N -1.145 119.147 120.300 -0.014 0.000 2.409 182 Y HA 0.792 5.342 4.550 -0.000 0.000 0.339 182 Y C -0.040 175.854 175.900 -0.010 0.000 1.033 182 Y CA -1.105 56.994 58.100 -0.001 0.000 1.094 182 Y CB 1.865 40.331 38.460 0.010 0.000 1.210 182 Y HN 0.849 nan 8.280 nan 0.000 0.456 183 A N 5.750 128.634 122.820 0.107 0.000 2.536 183 A HA 0.559 4.879 4.320 -0.000 0.000 0.329 183 A C -2.884 174.753 177.584 0.088 0.000 1.321 183 A CA -1.852 50.204 52.037 0.032 0.000 0.804 183 A CB 0.065 19.049 19.000 -0.026 0.000 1.126 183 A HN 0.598 nan 8.150 nan 0.000 0.480 184 P HA 0.284 nan 4.420 nan 0.000 0.274 184 P C 0.751 178.099 177.300 0.080 0.000 1.256 184 P CA 0.212 63.386 63.100 0.125 0.000 0.795 184 P CB 1.230 33.035 31.700 0.174 0.000 1.038 185 G N 0.410 109.245 108.800 0.059 0.000 2.722 185 G HA2 0.265 4.225 3.960 -0.000 0.000 0.201 185 G HA3 0.265 4.225 3.960 -0.000 0.000 0.201 185 G C -0.116 174.820 174.900 0.060 0.000 1.926 185 G CA -0.097 45.024 45.100 0.036 0.000 0.872 185 G HN 0.423 nan 8.290 nan 0.000 0.581 186 I N 2.085 122.648 120.570 -0.012 0.000 2.388 186 I HA 0.354 4.524 4.170 -0.000 0.000 0.281 186 I C -0.591 175.511 176.117 -0.026 0.000 1.046 186 I CA -0.708 60.530 61.300 -0.103 0.000 1.187 186 I CB 0.760 38.486 38.000 -0.458 0.000 1.351 186 I HN -0.150 nan 8.210 nan 0.000 0.472 187 V N 4.750 124.753 119.914 0.148 0.000 2.350 187 V HA 0.403 4.523 4.120 -0.000 0.000 0.276 187 V C 1.192 177.427 176.094 0.235 0.000 1.028 187 V CA -0.717 61.685 62.300 0.171 0.000 0.860 187 V CB 1.426 33.342 31.823 0.154 0.000 0.990 187 V HN 0.872 nan 8.190 nan 0.000 0.453 188 G N 4.073 112.988 108.800 0.191 0.000 2.789 188 G HA2 0.355 4.315 3.960 -0.000 0.000 0.281 188 G HA3 0.355 4.315 3.960 -0.000 0.000 0.281 188 G C 0.512 175.402 174.900 -0.017 0.000 0.708 188 G CA 0.462 45.553 45.100 -0.016 0.000 2.067 188 G HN 0.810 nan 8.290 nan 0.000 0.554 189 T N -1.584 113.006 114.554 0.059 0.000 2.768 189 T HA 0.604 4.953 4.350 -0.000 0.000 0.268 189 T C 1.744 176.453 174.700 0.015 0.000 0.969 189 T CA 0.117 62.238 62.100 0.036 0.000 1.008 189 T CB 1.435 70.344 68.868 0.068 0.000 1.371 189 T HN 0.175 nan 8.240 nan 0.000 0.587 190 G N -0.298 108.503 108.800 0.002 0.000 2.422 190 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 190 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 190 G C 1.424 176.306 174.900 -0.029 0.000 1.140 190 G CA 0.864 45.952 45.100 -0.019 0.000 0.775 190 G HN 0.737 nan 8.290 nan 0.000 0.545 191 M N -1.117 118.470 119.600 -0.021 0.000 2.108 191 M HA -0.034 4.446 4.480 -0.000 0.000 0.261 191 M C 2.204 178.412 176.300 -0.154 0.000 1.066 191 M CA 1.485 56.727 55.300 -0.095 0.000 1.107 191 M CB -0.091 32.456 32.600 -0.089 0.000 1.356 191 M HN 0.385 nan 8.290 nan 0.000 0.406 192 W N 0.657 121.895 121.300 -0.102 0.000 2.905 192 W HA 0.007 4.667 4.660 -0.000 0.000 0.251 192 W C 1.962 178.396 176.519 -0.143 0.000 1.305 192 W CA 0.511 57.799 57.345 -0.095 0.000 1.465 192 W CB 0.248 29.720 29.460 0.020 0.000 1.122 192 W HN 0.296 nan 8.180 nan 0.000 0.659 193 E N -0.175 120.051 120.200 0.043 0.000 2.072 193 E HA -0.291 4.059 4.350 -0.000 0.000 0.191 193 E C 1.994 178.572 176.600 -0.035 0.000 0.985 193 E CA 1.318 57.707 56.400 -0.019 0.000 0.801 193 E CB -0.195 29.475 29.700 -0.051 0.000 0.750 193 E HN 0.398 nan 8.360 nan 0.000 0.452 194 Q N 1.032 120.779 119.800 -0.088 0.000 2.016 194 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 194 Q C 2.228 178.102 176.000 -0.209 0.000 0.978 194 Q CA 1.183 56.907 55.803 -0.132 0.000 0.833 194 Q CB -0.095 28.554 28.738 -0.149 0.000 0.895 194 Q HN 0.251 nan 8.270 nan 0.000 0.427 195 I N 1.836 122.178 120.570 -0.379 0.000 2.163 195 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 195 I C 2.499 178.372 176.117 -0.407 0.000 1.085 195 I CA 1.664 62.588 61.300 -0.626 0.000 1.347 195 I CB -0.580 36.567 38.000 -1.422 0.000 1.044 195 I HN 0.456 nan 8.210 nan 0.000 0.408 196 D N 1.274 121.606 120.400 -0.114 0.000 2.144 196 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 196 D C 2.149 178.473 176.300 0.040 0.000 0.984 196 D CA 1.559 55.650 54.000 0.151 0.000 0.834 196 D CB 0.265 41.282 40.800 0.362 0.000 0.955 196 D HN 0.340 nan 8.370 nan 0.000 0.465 197 A N 1.191 124.004 122.820 -0.011 0.000 1.855 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 197 A C 2.149 179.713 177.584 -0.034 0.000 1.191 197 A CA 1.262 53.288 52.037 -0.018 0.000 0.613 197 A CB -0.445 18.535 19.000 -0.033 0.000 0.829 197 A HN 0.143 nan 8.150 nan 0.000 0.442 198 E N -0.457 119.698 120.200 -0.074 0.000 2.150 198 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 198 E C 1.848 178.415 176.600 -0.054 0.000 0.985 198 E CA 0.677 57.033 56.400 -0.073 0.000 0.814 198 E CB -0.352 29.280 29.700 -0.113 0.000 0.752 198 E HN 0.432 nan 8.360 nan 0.000 0.466 199 L N 0.650 121.836 121.223 -0.062 0.000 2.156 199 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 199 L C 2.421 179.310 176.870 0.031 0.000 1.095 199 L CA 1.238 56.070 54.840 -0.014 0.000 0.770 199 L CB -0.807 41.242 42.059 -0.017 0.000 0.914 199 L HN -0.005 nan 8.230 nan 0.000 0.439 200 S N -0.777 114.941 115.700 0.029 0.000 2.368 200 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 200 S C 2.012 176.628 174.600 0.026 0.000 1.029 200 S CA 1.240 59.464 58.200 0.039 0.000 0.988 200 S CB -0.034 63.188 63.200 0.036 0.000 0.838 200 S HN 0.416 nan 8.310 nan 0.000 0.462 201 K N 0.366 120.772 120.400 0.011 0.000 2.209 201 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 201 K C 1.855 178.463 176.600 0.013 0.000 1.048 201 K CA 1.354 57.645 56.287 0.007 0.000 0.940 201 K CB -0.180 32.318 32.500 -0.004 0.000 0.729 201 K HN 0.454 nan 8.250 nan 0.000 0.451 202 I N 1.407 121.988 120.570 0.017 0.000 2.296 202 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 202 I C 1.858 177.997 176.117 0.037 0.000 1.087 202 I CA 1.192 62.507 61.300 0.025 0.000 1.393 202 I CB -0.230 37.787 38.000 0.028 0.000 1.093 202 I HN 0.296 nan 8.210 nan 0.000 0.421 203 N N 0.252 118.981 118.700 0.049 0.000 2.280 203 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 203 N C 1.527 177.066 175.510 0.050 0.000 1.109 203 N CA 0.728 53.812 53.050 0.057 0.000 0.855 203 N CB 0.935 39.471 38.487 0.082 0.000 0.974 203 N HN 0.369 nan 8.380 nan 0.000 0.482 204 G N 1.526 110.352 108.800 0.042 0.000 2.302 204 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 204 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 204 G C -0.032 174.894 174.900 0.043 0.000 0.995 204 G CA 0.343 45.465 45.100 0.037 0.000 0.622 204 G HN 0.424 nan 8.290 nan 0.000 0.538 205 K N 2.339 122.772 120.400 0.056 0.000 2.530 205 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 205 K C -1.714 174.921 176.600 0.059 0.000 1.004 205 K CA -0.304 56.021 56.287 0.063 0.000 1.071 205 K CB 0.358 32.910 32.500 0.087 0.000 0.876 205 K HN 0.286 nan 8.250 nan 0.000 0.487 206 P HA -0.110 nan 4.420 nan 0.000 0.267 206 P C 0.148 177.481 177.300 0.055 0.000 1.201 206 P CA -0.037 63.090 63.100 0.045 0.000 0.775 206 P CB 0.405 32.128 31.700 0.039 0.000 0.854 207 I N 0.881 121.478 120.570 0.045 0.000 2.880 207 I HA -0.074 4.096 4.170 -0.000 0.000 0.296 207 I C 2.060 178.215 176.117 0.063 0.000 1.220 207 I CA 1.855 63.184 61.300 0.049 0.000 1.435 207 I CB -1.135 36.881 38.000 0.026 0.000 1.339 207 I HN 0.884 nan 8.210 nan 0.000 0.583 208 G N 4.768 113.620 108.800 0.087 0.000 2.328 208 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.256 208 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.256 208 G C 1.163 176.162 174.900 0.164 0.000 1.014 208 G CA 0.710 45.878 45.100 0.114 0.000 0.620 208 G HN 0.574 nan 8.290 nan 0.000 0.530 209 E N 1.114 121.391 120.200 0.128 0.000 2.077 209 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 209 E C 2.330 179.023 176.600 0.155 0.000 0.989 209 E CA 1.758 58.230 56.400 0.120 0.000 0.800 209 E CB -0.354 29.403 29.700 0.095 0.000 0.746 209 E HN 0.561 nan 8.360 nan 0.000 0.452 210 N N -0.469 118.352 118.700 0.202 0.000 2.166 210 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 210 N C 1.663 177.322 175.510 0.249 0.000 1.019 210 N CA 0.962 54.178 53.050 0.277 0.000 0.856 210 N CB -0.367 38.284 38.487 0.274 0.000 0.993 210 N HN 0.204 nan 8.380 nan 0.000 0.426 211 F N 2.460 122.419 119.950 0.014 0.000 2.102 211 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 211 F C 2.234 177.868 175.800 -0.277 0.000 1.105 211 F CA 1.470 59.242 58.000 -0.379 0.000 1.239 211 F CB -0.135 38.719 39.000 -0.243 0.000 0.991 211 F HN -0.129 nan 8.300 nan 0.000 0.474 212 K N -0.182 120.163 120.400 -0.092 0.000 2.009 212 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 212 K C 2.070 178.596 176.600 -0.124 0.000 1.049 212 K CA 1.744 57.945 56.287 -0.143 0.000 0.929 212 K CB -0.400 32.102 32.500 0.004 0.000 0.714 212 K HN 0.176 nan 8.250 nan 0.000 0.440 213 E N 0.562 120.769 120.200 0.011 0.000 2.049 213 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 213 E C 1.698 178.318 176.600 0.033 0.000 1.007 213 E CA 1.684 58.118 56.400 0.057 0.000 0.809 213 E CB -0.371 29.424 29.700 0.159 0.000 0.749 213 E HN 0.300 nan 8.360 nan 0.000 0.450 214 Y N 0.067 120.283 120.300 -0.139 0.000 2.483 214 Y HA -0.040 4.510 4.550 -0.000 0.000 0.291 214 Y C 2.470 178.210 175.900 -0.266 0.000 1.143 214 Y CA 1.312 59.332 58.100 -0.133 0.000 1.289 214 Y CB -0.048 38.348 38.460 -0.107 0.000 0.983 214 Y HN 0.030 nan 8.280 nan 0.000 0.556 215 S N -1.337 114.200 115.700 -0.272 0.000 2.486 215 S HA -0.099 4.371 4.470 -0.000 0.000 0.220 215 S C 2.113 176.607 174.600 -0.177 0.000 1.011 215 S CA 0.685 58.685 58.200 -0.333 0.000 0.921 215 S CB -0.314 62.547 63.200 -0.564 0.000 0.785 215 S HN 0.589 nan 8.310 nan 0.000 0.517 216 S N 2.367 117.991 115.700 -0.126 0.000 2.461 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.246 216 S C 1.534 176.104 174.600 -0.050 0.000 1.007 216 S CA 1.360 59.515 58.200 -0.074 0.000 0.976 216 S CB -0.571 62.599 63.200 -0.051 0.000 0.763 216 S HN 0.560 nan 8.310 nan 0.000 0.508 217 S N 0.094 115.766 115.700 -0.047 0.000 2.568 217 S HA 0.416 4.886 4.470 -0.000 0.000 0.232 217 S C 0.282 174.880 174.600 -0.002 0.000 0.975 217 S CA -0.793 57.398 58.200 -0.015 0.000 0.949 217 S CB -0.602 62.596 63.200 -0.003 0.000 0.829 217 S HN 0.514 nan 8.310 nan 0.000 0.479 218 I N 2.306 122.859 120.570 -0.029 0.000 2.533 218 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 218 I C 1.723 177.844 176.117 0.007 0.000 1.109 218 I CA -0.280 61.008 61.300 -0.020 0.000 1.412 218 I CB 0.845 38.812 38.000 -0.054 0.000 1.396 218 I HN 0.285 nan 8.210 nan 0.000 0.543 219 A N 7.464 130.309 122.820 0.041 0.000 1.865 219 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 219 A C 1.837 179.440 177.584 0.031 0.000 1.191 219 A CA 1.407 53.479 52.037 0.060 0.000 0.623 219 A CB -0.551 18.522 19.000 0.121 0.000 0.826 219 A HN 0.783 nan 8.150 nan 0.000 0.444 220 L N -0.845 120.390 121.223 0.022 0.000 2.711 220 L HA 0.116 4.456 4.340 -0.000 0.000 0.242 220 L C 1.934 178.803 176.870 -0.002 0.000 1.153 220 L CA 0.378 55.224 54.840 0.010 0.000 0.898 220 L CB -0.851 41.213 42.059 0.008 0.000 1.044 220 L HN 0.714 nan 8.230 nan 0.000 0.437 221 G N 0.819 109.614 108.800 -0.008 0.000 5.229 221 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.250 221 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.250 221 G C 0.648 175.527 174.900 -0.035 0.000 1.380 221 G CA 0.301 45.390 45.100 -0.019 0.000 0.933 221 G HN 0.424 nan 8.290 nan 0.000 0.731 222 R N 3.406 123.890 120.500 -0.026 0.000 2.582 222 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 222 R C -1.984 174.287 176.300 -0.047 0.000 1.078 222 R CA -0.692 55.390 56.100 -0.030 0.000 1.127 222 R CB 0.327 30.622 30.300 -0.009 0.000 1.038 222 R HN 0.408 nan 8.270 nan 0.000 0.500 223 P HA 0.026 nan 4.420 nan 0.000 0.275 223 P C -0.456 176.837 177.300 -0.012 0.000 1.270 223 P CA -0.408 62.638 63.100 -0.089 0.000 0.791 223 P CB 0.522 32.156 31.700 -0.110 0.000 1.089 224 S N -1.027 114.676 115.700 0.004 0.000 2.654 224 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 224 S C -0.238 174.397 174.600 0.057 0.000 1.180 224 S CA -0.674 57.543 58.200 0.029 0.000 1.021 224 S CB 0.191 63.408 63.200 0.029 0.000 1.018 224 S HN 0.367 nan 8.310 nan 0.000 0.532 225 V N 1.861 121.799 119.914 0.040 0.000 3.001 225 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 225 V C -2.345 173.766 176.094 0.029 0.000 1.099 225 V CA -2.213 60.109 62.300 0.037 0.000 0.989 225 V CB 0.925 32.763 31.823 0.024 0.000 1.040 225 V HN 0.606 nan 8.190 nan 0.000 0.434 226 P HA -0.190 nan 4.420 nan 0.000 0.217 226 P C 1.469 178.766 177.300 -0.005 0.000 1.148 226 P CA 1.973 65.081 63.100 0.015 0.000 0.834 226 P CB 0.294 32.002 31.700 0.014 0.000 0.783 227 E N -0.457 119.742 120.200 -0.001 0.000 2.077 227 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 227 E C 1.478 178.071 176.600 -0.011 0.000 0.989 227 E CA 1.185 57.581 56.400 -0.007 0.000 0.800 227 E CB -0.340 29.359 29.700 -0.000 0.000 0.746 227 E HN 0.188 nan 8.360 nan 0.000 0.452 228 D N 0.143 120.542 120.400 -0.003 0.000 2.116 228 D HA -0.172 4.467 4.640 -0.000 0.000 0.193 228 D C 2.081 178.373 176.300 -0.014 0.000 0.998 228 D CA 1.439 55.438 54.000 -0.002 0.000 0.836 228 D CB -0.266 40.538 40.800 0.008 0.000 0.951 228 D HN 0.159 nan 8.370 nan 0.000 0.449 229 V N 1.646 121.547 119.914 -0.023 0.000 2.427 229 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 229 V C 2.604 178.613 176.094 -0.143 0.000 1.051 229 V CA 1.584 63.843 62.300 -0.068 0.000 1.048 229 V CB -0.853 30.933 31.823 -0.062 0.000 0.666 229 V HN 0.171 nan 8.190 nan 0.000 0.456 230 A N 0.806 123.558 122.820 -0.112 0.000 1.978 230 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 230 A C 2.417 179.958 177.584 -0.072 0.000 1.170 230 A CA 1.926 53.894 52.037 -0.115 0.000 0.636 230 A CB -1.187 17.773 19.000 -0.067 0.000 0.810 230 A HN 0.533 nan 8.150 nan 0.000 0.448 231 G N -0.014 108.763 108.800 -0.038 0.000 2.459 231 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 231 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 231 G C 1.501 176.416 174.900 0.025 0.000 1.183 231 G CA 1.332 46.430 45.100 -0.003 0.000 0.776 231 G HN 0.561 nan 8.290 nan 0.000 0.552 232 L N 0.758 121.989 121.223 0.013 0.000 2.027 232 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 232 L C 2.927 179.844 176.870 0.079 0.000 1.074 232 L CA 1.405 56.295 54.840 0.082 0.000 0.745 232 L CB -0.502 41.602 42.059 0.076 0.000 0.898 232 L HN 0.077 nan 8.230 nan 0.000 0.433 233 V N -0.858 119.004 119.914 -0.086 0.000 2.392 233 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 233 V C 2.777 178.819 176.094 -0.086 0.000 1.059 233 V CA 1.782 63.989 62.300 -0.155 0.000 1.051 233 V CB -1.106 30.508 31.823 -0.349 0.000 0.658 233 V HN 0.637 nan 8.190 nan 0.000 0.455 234 S N -0.150 115.529 115.700 -0.035 0.000 2.359 234 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 234 S C 1.920 176.563 174.600 0.071 0.000 1.039 234 S CA 2.281 60.489 58.200 0.013 0.000 1.042 234 S CB -0.472 62.757 63.200 0.047 0.000 0.915 234 S HN 0.634 nan 8.310 nan 0.000 0.439 235 F N 2.147 122.089 119.950 -0.014 0.000 2.134 235 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 235 F C 1.744 177.548 175.800 0.007 0.000 1.097 235 F CA 1.513 59.516 58.000 0.005 0.000 1.264 235 F CB -0.608 38.395 39.000 0.006 0.000 1.001 235 F HN 0.213 nan 8.300 nan 0.000 0.479 236 L N 0.020 121.052 121.223 -0.318 0.000 2.265 236 L HA -0.113 4.226 4.340 -0.000 0.000 0.215 236 L C 2.597 179.295 176.870 -0.288 0.000 1.117 236 L CA 0.942 55.539 54.840 -0.405 0.000 0.782 236 L CB -1.045 40.936 42.059 -0.130 0.000 0.914 236 L HN 0.317 nan 8.230 nan 0.000 0.441 237 A N -0.594 122.103 122.820 -0.205 0.000 2.030 237 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 237 A C 1.551 179.128 177.584 -0.012 0.000 1.164 237 A CA 0.571 52.504 52.037 -0.174 0.000 0.697 237 A CB -0.167 18.643 19.000 -0.317 0.000 0.827 237 A HN 0.418 nan 8.150 nan 0.000 0.457 238 S N -0.501 115.183 115.700 -0.027 0.000 2.634 238 S HA 0.215 4.685 4.470 -0.000 0.000 0.261 238 S C 0.519 175.091 174.600 -0.046 0.000 1.271 238 S CA -0.226 57.993 58.200 0.032 0.000 0.985 238 S CB 0.535 63.774 63.200 0.064 0.000 0.968 238 S HN 0.279 nan 8.310 nan 0.000 0.568 239 E N 0.558 120.755 120.200 -0.005 0.000 2.427 239 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 239 E C 1.147 177.749 176.600 0.004 0.000 1.028 239 E CA 0.345 56.737 56.400 -0.013 0.000 0.864 239 E CB -0.640 29.060 29.700 -0.001 0.000 0.813 239 E HN 0.702 nan 8.360 nan 0.000 0.514 240 N N 0.640 119.364 118.700 0.040 0.000 2.573 240 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 240 N C 1.015 176.631 175.510 0.177 0.000 1.107 240 N CA 0.645 53.793 53.050 0.162 0.000 0.918 240 N CB 0.173 38.853 38.487 0.323 0.000 0.966 240 N HN 0.026 nan 8.380 nan 0.000 0.448 241 S N -1.232 114.366 115.700 -0.170 0.000 2.650 241 S HA 0.222 4.692 4.470 -0.000 0.000 0.240 241 S C 0.838 175.377 174.600 -0.102 0.000 1.007 241 S CA -0.568 57.438 58.200 -0.324 0.000 0.984 241 S CB 0.191 62.769 63.200 -1.037 0.000 0.910 241 S HN 0.083 nan 8.310 nan 0.000 0.509 242 N N 1.394 120.086 118.700 -0.013 0.000 2.430 242 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 242 N C 0.323 175.912 175.510 0.132 0.000 1.032 242 N CA 1.048 54.119 53.050 0.036 0.000 0.893 242 N CB -0.448 38.069 38.487 0.049 0.000 0.957 242 N HN 0.624 nan 8.380 nan 0.000 0.442 243 Y N -0.033 120.268 120.300 0.002 0.000 2.636 243 Y HA 0.344 4.893 4.550 -0.000 0.000 0.260 243 Y C -0.425 175.494 175.900 0.031 0.000 1.177 243 Y CA -0.476 57.635 58.100 0.018 0.000 1.209 243 Y CB 0.509 38.988 38.460 0.031 0.000 1.166 243 Y HN -0.322 nan 8.280 nan 0.000 0.531 244 V N 0.706 120.627 119.914 0.010 0.000 2.357 244 V HA 0.514 4.634 4.120 -0.000 0.000 0.284 244 V C -0.115 175.942 176.094 -0.061 0.000 1.018 244 V CA -0.405 61.889 62.300 -0.010 0.000 0.841 244 V CB 1.481 33.355 31.823 0.085 0.000 0.991 244 V HN 0.169 nan 8.190 nan 0.000 0.437 245 T N 2.807 117.312 114.554 -0.082 0.000 2.982 245 T HA 0.595 4.945 4.350 -0.000 0.000 0.321 245 T C 0.490 175.156 174.700 -0.057 0.000 1.229 245 T CA 0.667 62.725 62.100 -0.070 0.000 1.044 245 T CB 1.381 70.198 68.868 -0.086 0.000 1.184 245 T HN 1.594 nan 8.240 nan 0.000 0.477 246 G N 2.918 111.693 108.800 -0.043 0.000 2.143 246 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 246 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 246 G C -0.159 174.722 174.900 -0.032 0.000 0.991 246 G CA 0.109 45.185 45.100 -0.040 0.000 0.689 246 G HN 0.728 nan 8.290 nan 0.000 0.522 247 Q N -0.633 119.155 119.800 -0.020 0.000 2.257 247 Q HA 0.683 5.023 4.340 -0.000 0.000 0.262 247 Q C -0.181 175.813 176.000 -0.009 0.000 0.997 247 Q CA -0.772 55.027 55.803 -0.006 0.000 0.873 247 Q CB 2.485 31.237 28.738 0.022 0.000 1.312 247 Q HN 0.319 nan 8.270 nan 0.000 0.450 248 V N 3.190 123.093 119.914 -0.017 0.000 2.325 248 V HA 0.370 4.489 4.120 -0.000 0.000 0.280 248 V C -0.292 175.800 176.094 -0.003 0.000 1.016 248 V CA -0.341 61.940 62.300 -0.032 0.000 0.818 248 V CB 0.796 32.570 31.823 -0.082 0.000 1.019 248 V HN 0.666 nan 8.190 nan 0.000 0.434 249 M N 5.530 125.153 119.600 0.039 0.000 2.209 249 M HA 0.524 5.004 4.480 -0.000 0.000 0.355 249 M C -0.605 175.726 176.300 0.052 0.000 1.171 249 M CA -0.362 54.971 55.300 0.056 0.000 1.069 249 M CB 1.489 34.151 32.600 0.103 0.000 1.622 249 M HN 0.351 nan 8.290 nan 0.000 0.459 250 L N 3.569 124.804 121.223 0.020 0.000 2.331 250 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 250 L C -0.335 176.543 176.870 0.013 0.000 1.106 250 L CA -0.509 54.332 54.840 0.003 0.000 0.824 250 L CB 0.903 42.932 42.059 -0.050 0.000 1.142 250 L HN 0.486 nan 8.230 nan 0.000 0.443 251 V N 2.222 122.152 119.914 0.028 0.000 2.462 251 V HA 0.154 4.274 4.120 -0.000 0.000 0.257 251 V C -0.498 175.607 176.094 0.017 0.000 0.944 251 V CA -0.467 61.849 62.300 0.026 0.000 0.903 251 V CB 0.743 32.596 31.823 0.051 0.000 1.128 251 V HN 0.873 nan 8.190 nan 0.000 0.486 252 D N 0.882 121.272 120.400 -0.016 0.000 2.513 252 D HA 0.220 4.860 4.640 -0.000 0.000 0.222 252 D C 1.443 177.723 176.300 -0.035 0.000 1.210 252 D CA 0.367 54.352 54.000 -0.024 0.000 0.825 252 D CB 0.793 41.565 40.800 -0.046 0.000 1.037 252 D HN 0.623 nan 8.370 nan 0.000 0.506 253 G N 0.249 109.034 108.800 -0.024 0.000 2.166 253 G HA2 0.023 3.983 3.960 -0.000 0.000 0.260 253 G HA3 0.023 3.983 3.960 -0.000 0.000 0.260 253 G C 0.882 175.779 174.900 -0.005 0.000 0.986 253 G CA 0.334 45.427 45.100 -0.012 0.000 0.683 253 G HN 1.430 nan 8.290 nan 0.000 0.527 254 G N -1.945 106.828 108.800 -0.045 0.000 2.894 254 G HA2 0.123 4.083 3.960 -0.000 0.000 0.263 254 G HA3 0.123 4.083 3.960 -0.000 0.000 0.263 254 G C 0.369 175.215 174.900 -0.091 0.000 1.013 254 G CA 0.675 45.748 45.100 -0.045 0.000 1.226 254 G HN 0.969 nan 8.290 nan 0.000 0.563 255 M N -0.019 119.400 119.600 -0.301 0.000 2.274 255 M HA 0.385 4.865 4.480 -0.000 0.000 0.214 255 M C 0.805 176.944 176.300 -0.270 0.000 1.526 255 M CA 0.629 55.836 55.300 -0.155 0.000 1.043 255 M CB 0.718 33.289 32.600 -0.049 0.000 1.505 255 M HN 0.284 nan 8.290 nan 0.000 0.561 256 L N -0.587 120.355 121.223 -0.469 0.000 2.341 256 L HA 0.372 4.712 4.340 -0.000 0.000 0.267 256 L C -0.761 175.678 176.870 -0.718 0.000 1.009 256 L CA -0.589 54.034 54.840 -0.362 0.000 0.819 256 L CB 2.004 44.009 42.059 -0.091 0.000 1.323 256 L HN 0.210 nan 8.230 nan 0.000 0.425 257 Y N -0.667 119.651 120.300 0.030 0.000 2.527 257 Y HA 0.213 4.763 4.550 -0.000 0.000 0.247 257 Y C 0.860 176.770 175.900 0.016 0.000 1.138 257 Y CA -0.578 57.534 58.100 0.020 0.000 1.228 257 Y CB 0.399 38.868 38.460 0.015 0.000 1.252 257 Y HN 0.673 nan 8.280 nan 0.000 0.531 258 N N 0.000 118.761 118.700 0.102 0.000 1.763 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 258 N CA 0.000 53.090 53.050 0.067 0.000 0.885 258 N CB 0.000 38.506 38.487 0.031 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667