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 1dzv_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHFMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N 0.342 120.584 120.200 0.070 0.000 2.222 2 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 2 E C 0.588 177.185 176.600 -0.005 0.000 0.963 2 E CA -0.345 56.098 56.400 0.072 0.000 0.837 2 E CB 2.043 31.764 29.700 0.036 0.000 1.183 2 E HN 0.372 nan 8.360 nan 0.000 0.403 3 R N 2.386 122.846 120.500 -0.067 0.000 2.096 3 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 3 R C 1.893 178.099 176.300 -0.158 0.000 1.139 3 R CA 2.322 58.267 56.100 -0.259 0.000 0.952 3 R CB -0.301 29.859 30.300 -0.234 0.000 0.854 3 R HN 0.627 nan 8.270 nan 0.000 0.436 4 N N 0.259 118.909 118.700 -0.082 0.000 2.244 4 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 4 N C 1.031 176.516 175.510 -0.043 0.000 1.016 4 N CA 1.158 54.174 53.050 -0.056 0.000 0.866 4 N CB 0.114 38.579 38.487 -0.037 0.000 0.980 4 N HN 0.258 nan 8.380 nan 0.000 0.430 5 K N 0.903 121.282 120.400 -0.034 0.000 2.025 5 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 5 K C 2.259 178.846 176.600 -0.021 0.000 1.049 5 K CA 0.488 56.764 56.287 -0.017 0.000 0.933 5 K CB -0.445 32.052 32.500 -0.004 0.000 0.714 5 K HN 0.264 nan 8.250 nan 0.000 0.438 6 L N 0.794 121.990 121.223 -0.046 0.000 2.083 6 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 6 L C 2.582 179.426 176.870 -0.043 0.000 1.083 6 L CA 1.020 55.832 54.840 -0.047 0.000 0.752 6 L CB -0.517 41.484 42.059 -0.096 0.000 0.899 6 L HN 0.138 nan 8.230 nan 0.000 0.433 7 A N -0.263 122.519 122.820 -0.064 0.000 1.898 7 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 7 A C 2.400 179.983 177.584 -0.001 0.000 1.181 7 A CA 1.327 53.344 52.037 -0.034 0.000 0.620 7 A CB -0.462 18.512 19.000 -0.043 0.000 0.819 7 A HN 0.269 nan 8.150 nan 0.000 0.442 8 R N -0.696 119.802 120.500 -0.003 0.000 2.083 8 R HA -0.186 4.153 4.340 -0.000 0.000 0.237 8 R C 2.507 178.819 176.300 0.021 0.000 1.137 8 R CA 1.975 58.081 56.100 0.011 0.000 0.951 8 R CB -0.290 30.012 30.300 0.005 0.000 0.851 8 R HN 0.691 nan 8.270 nan 0.000 0.434 9 Q N -0.001 119.810 119.800 0.019 0.000 2.084 9 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 9 Q C 2.190 178.214 176.000 0.041 0.000 0.978 9 Q CA 1.473 57.294 55.803 0.030 0.000 0.844 9 Q CB -0.051 28.706 28.738 0.031 0.000 0.898 9 Q HN 0.413 nan 8.270 nan 0.000 0.426 10 I N 0.466 121.061 120.570 0.042 0.000 2.099 10 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 10 I C 2.225 178.376 176.117 0.057 0.000 1.066 10 I CA 1.290 62.624 61.300 0.057 0.000 1.324 10 I CB -0.330 37.702 38.000 0.054 0.000 1.037 10 I HN 0.238 nan 8.210 nan 0.000 0.401 11 I N 0.697 121.300 120.570 0.054 0.000 2.151 11 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 11 I C 2.081 178.234 176.117 0.061 0.000 1.080 11 I CA 1.599 62.938 61.300 0.065 0.000 1.339 11 I CB -0.548 37.490 38.000 0.064 0.000 1.039 11 I HN 0.266 nan 8.210 nan 0.000 0.409 12 D N 0.236 120.665 120.400 0.048 0.000 2.149 12 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 12 D C 2.213 178.531 176.300 0.030 0.000 0.990 12 D CA 1.464 55.487 54.000 0.039 0.000 0.839 12 D CB -0.301 40.517 40.800 0.031 0.000 0.948 12 D HN 0.295 nan 8.370 nan 0.000 0.460 13 T N -0.372 114.203 114.554 0.035 0.000 2.777 13 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 13 T C 2.226 176.932 174.700 0.010 0.000 1.040 13 T CA 0.734 62.852 62.100 0.031 0.000 1.141 13 T CB -0.463 68.437 68.868 0.054 0.000 0.868 13 T HN 0.235 nan 8.240 nan 0.000 0.444 14 C N 0.966 120.277 119.300 0.018 0.000 2.413 14 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 14 C C 2.614 177.545 174.990 -0.099 0.000 1.228 14 C CA 0.378 59.388 59.018 -0.013 0.000 1.731 14 C CB -1.301 26.468 27.740 0.049 0.000 2.042 14 C HN 0.397 nan 8.230 nan 0.000 0.468 15 L N 0.679 121.884 121.223 -0.031 0.000 2.017 15 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 15 L C 2.503 179.314 176.870 -0.097 0.000 1.073 15 L CA 1.854 56.663 54.840 -0.051 0.000 0.745 15 L CB -1.033 41.067 42.059 0.068 0.000 0.894 15 L HN 0.270 nan 8.230 nan 0.000 0.432 16 E N -0.916 119.251 120.200 -0.056 0.000 2.110 16 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 16 E C 2.286 178.832 176.600 -0.089 0.000 0.988 16 E CA 1.244 57.608 56.400 -0.059 0.000 0.804 16 E CB -0.143 29.538 29.700 -0.030 0.000 0.745 16 E HN 0.327 nan 8.360 nan 0.000 0.458 17 M N -0.465 119.079 119.600 -0.094 0.000 2.108 17 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 17 M C 2.004 178.221 176.300 -0.137 0.000 1.066 17 M CA 1.833 57.075 55.300 -0.096 0.000 1.107 17 M CB -0.379 32.169 32.600 -0.088 0.000 1.356 17 M HN 0.126 nan 8.290 nan 0.000 0.406 18 T N -0.710 113.708 114.554 -0.228 0.000 2.777 18 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 18 T C 1.740 176.340 174.700 -0.166 0.000 1.040 18 T CA 1.149 63.077 62.100 -0.287 0.000 1.141 18 T CB -0.248 68.234 68.868 -0.643 0.000 0.868 18 T HN 0.215 nan 8.240 nan 0.000 0.444 19 R N 1.106 121.526 120.500 -0.133 0.000 2.096 19 R HA 0.025 4.365 4.340 -0.000 0.000 0.240 19 R C 2.081 178.339 176.300 -0.071 0.000 1.139 19 R CA 1.402 57.456 56.100 -0.077 0.000 0.952 19 R CB -0.875 29.387 30.300 -0.063 0.000 0.854 19 R HN 0.375 nan 8.270 nan 0.000 0.436 20 L N -1.039 120.130 121.223 -0.091 0.000 2.551 20 L HA 0.122 4.462 4.340 -0.000 0.000 0.228 20 L C 1.173 178.037 176.870 -0.009 0.000 1.153 20 L CA 0.715 55.499 54.840 -0.092 0.000 0.851 20 L CB -0.157 41.787 42.059 -0.190 0.000 0.959 20 L HN 0.659 nan 8.230 nan 0.000 0.451 21 G N -0.278 108.510 108.800 -0.019 0.000 2.132 21 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 21 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 21 G C 0.663 175.570 174.900 0.012 0.000 0.989 21 G CA 0.242 45.344 45.100 0.003 0.000 0.676 21 G HN 0.330 nan 8.290 nan 0.000 0.522 22 L N -0.755 120.468 121.223 -0.001 0.000 2.477 22 L HA 0.302 4.642 4.340 -0.000 0.000 0.220 22 L C 0.997 177.842 176.870 -0.043 0.000 1.106 22 L CA 0.702 55.543 54.840 0.002 0.000 0.851 22 L CB 0.208 42.278 42.059 0.019 0.000 0.994 22 L HN 0.273 nan 8.230 nan 0.000 0.462 23 N N 0.361 119.014 118.700 -0.078 0.000 2.371 23 N HA 0.255 4.995 4.740 -0.000 0.000 0.291 23 N C -1.367 174.076 175.510 -0.111 0.000 1.053 23 N CA -0.496 52.487 53.050 -0.112 0.000 0.870 23 N CB 1.365 39.761 38.487 -0.150 0.000 1.503 23 N HN -0.065 nan 8.380 nan 0.000 0.485 24 Q N 1.957 121.710 119.800 -0.079 0.000 2.387 24 Q HA 0.543 4.883 4.340 -0.000 0.000 0.273 24 Q C 0.764 176.749 176.000 -0.026 0.000 1.089 24 Q CA -0.646 55.132 55.803 -0.041 0.000 0.824 24 Q CB 1.805 30.530 28.738 -0.022 0.000 1.367 24 Q HN 0.821 nan 8.270 nan 0.000 0.443 25 G N 1.499 110.313 108.800 0.023 0.000 2.614 25 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.303 25 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.303 25 G C 0.547 175.474 174.900 0.046 0.000 1.270 25 G CA 0.876 45.999 45.100 0.038 0.000 0.988 25 G HN 0.909 nan 8.290 nan 0.000 0.551 26 T N -2.013 112.543 114.554 0.005 0.000 3.145 26 T HA 0.642 4.992 4.350 -0.000 0.000 0.255 26 T C 2.133 176.792 174.700 -0.069 0.000 1.039 26 T CA 1.079 63.177 62.100 -0.003 0.000 0.928 26 T CB 0.557 69.420 68.868 -0.009 0.000 1.029 26 T HN 1.709 nan 8.240 nan 0.000 0.554 27 A N 1.783 124.515 122.820 -0.147 0.000 1.902 27 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 27 A C 1.643 179.017 177.584 -0.350 0.000 1.181 27 A CA 0.932 52.754 52.037 -0.359 0.000 0.623 27 A CB -1.231 17.468 19.000 -0.502 0.000 0.818 27 A HN 0.676 nan 8.150 nan 0.000 0.443 28 G N -0.525 108.151 108.800 -0.207 0.000 2.599 28 G HA2 0.443 4.403 3.960 -0.000 0.000 0.264 28 G HA3 0.443 4.403 3.960 -0.000 0.000 0.264 28 G C -0.588 174.337 174.900 0.041 0.000 1.200 28 G CA -0.066 44.966 45.100 -0.114 0.000 0.896 28 G HN 0.734 nan 8.290 nan 0.000 0.536 29 N N -1.761 117.045 118.700 0.177 0.000 2.308 29 N HA 0.535 5.275 4.740 -0.000 0.000 0.283 29 N C -1.416 174.277 175.510 0.306 0.000 1.105 29 N CA -0.774 52.404 53.050 0.213 0.000 0.840 29 N CB 2.568 41.185 38.487 0.216 0.000 1.633 29 N HN 0.393 nan 8.380 nan 0.000 0.476 30 V N 0.274 120.311 119.914 0.204 0.000 2.789 30 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 30 V C -0.550 175.669 176.094 0.209 0.000 1.073 30 V CA -0.568 61.884 62.300 0.253 0.000 0.921 30 V CB 1.737 33.653 31.823 0.155 0.000 1.009 30 V HN 1.038 nan 8.190 nan 0.000 0.426 31 S N 2.611 118.505 115.700 0.323 0.000 2.618 31 S HA 0.943 5.413 4.470 -0.000 0.000 0.277 31 S C -0.941 173.872 174.600 0.355 0.000 1.138 31 S CA -0.591 57.792 58.200 0.305 0.000 0.844 31 S CB 2.050 65.496 63.200 0.409 0.000 1.127 31 S HN 1.549 nan 8.310 nan 0.000 0.474 32 V N -1.298 118.786 119.914 0.284 0.000 2.962 32 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 32 V C -0.232 175.916 176.094 0.090 0.000 1.099 32 V CA -1.277 61.167 62.300 0.239 0.000 0.971 32 V CB 1.667 33.581 31.823 0.152 0.000 1.028 32 V HN 1.192 nan 8.190 nan 0.000 0.430 33 R N 1.833 122.296 120.500 -0.062 0.000 2.442 33 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 33 R C -1.744 174.587 176.300 0.052 0.000 1.069 33 R CA -0.153 55.764 56.100 -0.306 0.000 1.022 33 R CB 0.422 30.529 30.300 -0.321 0.000 0.976 33 R HN 0.930 nan 8.270 nan 0.000 0.443 34 Y N 4.564 124.829 120.300 -0.058 0.000 2.399 34 Y HA 0.114 4.664 4.550 -0.000 0.000 0.327 34 Y C -0.238 175.746 175.900 0.140 0.000 1.111 34 Y CA -0.368 57.772 58.100 0.066 0.000 1.047 34 Y CB 1.083 39.629 38.460 0.143 0.000 1.259 34 Y HN 0.984 nan 8.280 nan 0.000 0.434 35 Q N 1.780 121.303 119.800 -0.462 0.000 1.932 35 Q HA -0.324 4.016 4.340 -0.000 0.000 0.407 35 Q C 0.323 176.276 176.000 -0.078 0.000 0.787 35 Q CA 2.053 57.646 55.803 -0.350 0.000 0.852 35 Q CB -0.886 27.539 28.738 -0.521 0.000 3.472 35 Q HN 0.917 nan 8.270 nan 0.000 0.793 36 D N 0.794 121.219 120.400 0.042 0.000 2.339 36 D HA 0.169 4.809 4.640 -0.000 0.000 0.217 36 D C 0.904 177.237 176.300 0.055 0.000 1.050 36 D CA 1.245 55.278 54.000 0.055 0.000 0.856 36 D CB 0.457 41.296 40.800 0.065 0.000 0.922 36 D HN 0.426 nan 8.370 nan 0.000 0.518 37 G N 0.360 109.210 108.800 0.084 0.000 3.420 37 G HA2 0.574 4.534 3.960 -0.000 0.000 0.183 37 G HA3 0.574 4.534 3.960 -0.000 0.000 0.183 37 G C -0.445 174.417 174.900 -0.063 0.000 1.315 37 G CA -0.081 44.974 45.100 -0.076 0.000 0.958 37 G HN 0.281 nan 8.290 nan 0.000 0.745 38 M N -0.732 118.797 119.600 -0.120 0.000 2.682 38 M HA 0.713 5.193 4.480 -0.000 0.000 0.272 38 M C -2.153 174.205 176.300 0.098 0.000 1.232 38 M CA -0.763 54.556 55.300 0.031 0.000 0.849 38 M CB 2.119 34.753 32.600 0.056 0.000 1.695 38 M HN 0.249 nan 8.290 nan 0.000 0.481 39 L N 2.378 123.698 121.223 0.163 0.000 2.296 39 L HA 0.748 5.088 4.340 -0.000 0.000 0.286 39 L C -0.918 175.995 176.870 0.072 0.000 1.023 39 L CA -0.592 54.314 54.840 0.111 0.000 0.812 39 L CB 1.857 43.929 42.059 0.021 0.000 1.223 39 L HN 0.696 nan 8.230 nan 0.000 0.421 40 I N 1.228 121.812 120.570 0.025 0.000 2.969 40 I HA 0.407 4.576 4.170 -0.000 0.000 0.307 40 I C 0.184 176.294 176.117 -0.012 0.000 1.149 40 I CA -0.373 60.920 61.300 -0.011 0.000 1.008 40 I CB 2.718 40.669 38.000 -0.082 0.000 1.232 40 I HN 0.675 nan 8.210 nan 0.000 0.435 41 T N 3.287 117.836 114.554 -0.009 0.000 2.900 41 T HA 0.357 4.707 4.350 -0.000 0.000 0.307 41 T C -2.531 172.161 174.700 -0.013 0.000 1.065 41 T CA -0.965 61.140 62.100 0.007 0.000 1.105 41 T CB 0.430 69.313 68.868 0.025 0.000 0.979 41 T HN 0.313 nan 8.240 nan 0.000 0.544 42 P HA 0.269 nan 4.420 nan 0.000 0.278 42 P C -0.102 177.183 177.300 -0.025 0.000 1.266 42 P CA -0.504 62.580 63.100 -0.027 0.000 0.807 42 P CB 0.500 32.191 31.700 -0.016 0.000 1.094 43 T N -0.777 113.761 114.554 -0.026 0.000 2.910 43 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 43 T C 1.257 175.944 174.700 -0.021 0.000 1.015 43 T CA 1.188 63.283 62.100 -0.009 0.000 1.094 43 T CB -0.635 68.240 68.868 0.012 0.000 0.968 43 T HN 0.751 nan 8.240 nan 0.000 0.521 44 G N 4.432 113.221 108.800 -0.018 0.000 3.444 44 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.222 44 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.222 44 G C 0.349 175.218 174.900 -0.050 0.000 1.358 44 G CA 0.114 45.197 45.100 -0.028 0.000 0.880 44 G HN 0.905 nan 8.290 nan 0.000 0.555 45 I N 4.384 124.904 120.570 -0.084 0.000 2.828 45 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 45 I C -1.520 174.536 176.117 -0.101 0.000 1.206 45 I CA -1.077 60.142 61.300 -0.135 0.000 1.420 45 I CB 0.248 38.090 38.000 -0.263 0.000 1.368 45 I HN 0.092 nan 8.210 nan 0.000 0.556 46 P HA -0.093 nan 4.420 nan 0.000 0.266 46 P C 0.344 177.574 177.300 -0.118 0.000 1.195 46 P CA -0.001 63.039 63.100 -0.101 0.000 0.768 46 P CB 0.260 31.858 31.700 -0.170 0.000 0.838 47 Y N 2.781 123.051 120.300 -0.049 0.000 2.139 47 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 47 Y C 1.739 177.623 175.900 -0.028 0.000 1.179 47 Y CA 1.891 59.970 58.100 -0.036 0.000 1.161 47 Y CB -1.147 37.298 38.460 -0.025 0.000 0.970 47 Y HN 0.415 nan 8.280 nan 0.000 0.511 48 E N 0.687 120.427 120.200 -0.767 0.000 2.418 48 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 48 E C 0.769 177.237 176.600 -0.219 0.000 1.026 48 E CA 0.730 56.847 56.400 -0.471 0.000 0.862 48 E CB -0.204 29.102 29.700 -0.657 0.000 0.799 48 E HN 0.438 nan 8.360 nan 0.000 0.518 49 K N 0.787 121.070 120.400 -0.195 0.000 2.372 49 K HA 0.306 4.626 4.320 -0.000 0.000 0.200 49 K C 0.499 177.055 176.600 -0.073 0.000 1.022 49 K CA -0.235 55.984 56.287 -0.114 0.000 1.125 49 K CB 0.356 32.777 32.500 -0.133 0.000 0.855 49 K HN 0.189 nan 8.250 nan 0.000 0.524 50 L N 2.580 123.775 121.223 -0.047 0.000 2.360 50 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 50 L C 0.620 177.607 176.870 0.194 0.000 1.121 50 L CA 0.056 54.925 54.840 0.049 0.000 0.845 50 L CB 0.673 42.760 42.059 0.047 0.000 1.143 50 L HN 0.129 nan 8.230 nan 0.000 0.452 51 T N -1.380 113.442 114.554 0.447 0.000 2.942 51 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 51 T C 0.796 175.548 174.700 0.087 0.000 1.044 51 T CA -0.859 61.343 62.100 0.170 0.000 1.023 51 T CB 1.875 70.758 68.868 0.025 0.000 1.123 51 T HN 0.474 nan 8.240 nan 0.000 0.512 52 E N 1.049 121.257 120.200 0.013 0.000 2.114 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 52 E C 2.227 178.805 176.600 -0.037 0.000 1.008 52 E CA 2.032 58.426 56.400 -0.009 0.000 0.810 52 E CB -0.547 29.138 29.700 -0.024 0.000 0.739 52 E HN 0.669 nan 8.360 nan 0.000 0.456 53 S N -0.488 115.148 115.700 -0.106 0.000 2.474 53 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 53 S C 1.391 175.910 174.600 -0.135 0.000 0.997 53 S CA 0.860 58.974 58.200 -0.142 0.000 0.949 53 S CB -0.327 62.742 63.200 -0.218 0.000 0.766 53 S HN 0.429 nan 8.310 nan 0.000 0.517 54 H N 0.306 119.372 119.070 -0.007 0.000 2.470 54 H HA 0.143 4.699 4.556 -0.000 0.000 0.289 54 H C 0.395 175.719 175.328 -0.008 0.000 1.033 54 H CA 0.071 56.115 56.048 -0.007 0.000 1.331 54 H CB 0.111 29.869 29.762 -0.006 0.000 1.414 54 H HN 0.239 nan 8.280 nan 0.000 0.545 55 I N 2.235 122.865 120.570 0.100 0.000 2.710 55 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 55 I C 0.207 176.351 176.117 0.046 0.000 1.181 55 I CA 0.325 61.658 61.300 0.055 0.000 1.430 55 I CB 0.374 38.390 38.000 0.027 0.000 1.367 55 I HN -0.092 nan 8.210 nan 0.000 0.577 56 V N 7.382 127.317 119.914 0.035 0.000 2.435 56 V HA 0.304 4.424 4.120 -0.000 0.000 0.290 56 V C -0.222 175.919 176.094 0.079 0.000 1.030 56 V CA -0.748 61.574 62.300 0.036 0.000 0.881 56 V CB 1.642 33.440 31.823 -0.042 0.000 0.983 56 V HN 0.481 nan 8.190 nan 0.000 0.445 57 F N 5.948 125.891 119.950 -0.012 0.000 2.408 57 F HA 0.696 5.222 4.527 -0.000 0.000 0.344 57 F C -0.284 175.511 175.800 -0.008 0.000 1.112 57 F CA -0.708 57.302 58.000 0.016 0.000 1.096 57 F CB 0.799 39.837 39.000 0.062 0.000 1.129 57 F HN 0.328 nan 8.300 nan 0.000 0.486 58 I N 6.239 126.287 120.570 -0.869 0.000 2.418 58 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 58 I C -0.691 174.789 176.117 -1.062 0.000 1.008 58 I CA -0.972 59.884 61.300 -0.741 0.000 1.104 58 I CB 1.507 39.174 38.000 -0.555 0.000 1.264 58 I HN 0.605 nan 8.210 nan 0.000 0.438 59 D N 4.519 124.496 120.400 -0.706 0.000 2.398 59 D HA 0.103 4.743 4.640 -0.000 0.000 0.264 59 D C 1.406 177.586 176.300 -0.200 0.000 1.263 59 D CA -0.425 53.329 54.000 -0.409 0.000 1.037 59 D CB 0.462 41.241 40.800 -0.034 0.000 1.101 59 D HN 0.557 nan 8.370 nan 0.000 0.551 60 G N -1.292 107.475 108.800 -0.054 0.000 2.598 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 60 G C 0.982 175.898 174.900 0.027 0.000 1.131 60 G CA 0.073 45.176 45.100 0.005 0.000 0.785 60 G HN 0.417 nan 8.290 nan 0.000 0.539 61 N N 0.234 118.937 118.700 0.003 0.000 2.299 61 N HA 0.102 4.842 4.740 -0.000 0.000 0.187 61 N C 1.692 177.221 175.510 0.031 0.000 1.099 61 N CA 0.877 53.940 53.050 0.022 0.000 0.867 61 N CB 0.574 39.064 38.487 0.006 0.000 0.974 61 N HN 0.373 nan 8.380 nan 0.000 0.477 62 G N 0.810 109.592 108.800 -0.030 0.000 2.157 62 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 62 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 62 G C 0.108 174.847 174.900 -0.269 0.000 0.982 62 G CA -0.227 44.808 45.100 -0.108 0.000 0.650 62 G HN 0.277 nan 8.290 nan 0.000 0.527 63 K N 1.223 121.496 120.400 -0.212 0.000 2.312 63 K HA 0.410 4.730 4.320 -0.000 0.000 0.287 63 K C 0.663 177.087 176.600 -0.293 0.000 1.062 63 K CA -0.291 55.849 56.287 -0.246 0.000 0.934 63 K CB 0.145 32.555 32.500 -0.150 0.000 1.027 63 K HN 0.688 nan 8.250 nan 0.000 0.478 64 H N 0.626 119.538 119.070 -0.263 0.000 2.525 64 H HA 0.288 4.844 4.556 -0.000 0.000 0.340 64 H C -0.487 174.781 175.328 -0.100 0.000 1.168 64 H CA -0.884 55.014 56.048 -0.250 0.000 1.247 64 H CB 0.553 30.113 29.762 -0.337 0.000 1.568 64 H HN 0.447 nan 8.280 nan 0.000 0.536 65 E N 0.503 120.795 120.200 0.153 0.000 2.492 65 E HA -0.122 4.228 4.350 -0.000 0.000 0.266 65 E C 0.017 176.706 176.600 0.149 0.000 1.047 65 E CA 0.218 56.705 56.400 0.145 0.000 0.968 65 E CB 0.496 30.288 29.700 0.153 0.000 0.960 65 E HN 0.585 nan 8.360 nan 0.000 0.452 66 E N 0.761 121.005 120.200 0.074 0.000 2.376 66 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 66 E C 0.562 177.206 176.600 0.072 0.000 1.009 66 E CA 0.840 57.273 56.400 0.055 0.000 0.902 66 E CB 0.436 30.152 29.700 0.027 0.000 0.972 66 E HN 0.765 nan 8.360 nan 0.000 0.439 67 G N 4.096 112.943 108.800 0.078 0.000 2.179 67 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 67 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 67 G C -0.056 174.880 174.900 0.059 0.000 0.977 67 G CA 0.635 45.772 45.100 0.061 0.000 0.641 67 G HN 0.503 nan 8.290 nan 0.000 0.533 68 K N -0.526 119.916 120.400 0.070 0.000 2.385 68 K HA 0.748 5.068 4.320 -0.000 0.000 0.248 68 K C -1.051 175.492 176.600 -0.094 0.000 0.955 68 K CA -1.129 55.168 56.287 0.017 0.000 0.816 68 K CB 2.176 34.690 32.500 0.022 0.000 1.250 68 K HN -0.025 nan 8.250 nan 0.000 0.434 69 L N 3.616 124.758 121.223 -0.134 0.000 2.343 69 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 69 L C -2.287 174.443 176.870 -0.234 0.000 0.996 69 L CA -2.277 52.416 54.840 -0.245 0.000 0.831 69 L CB 1.096 43.092 42.059 -0.105 0.000 1.232 69 L HN 0.468 nan 8.230 nan 0.000 0.413 70 P HA 0.066 nan 4.420 nan 0.000 0.274 70 P C 0.028 177.297 177.300 -0.052 0.000 1.256 70 P CA -0.340 62.629 63.100 -0.219 0.000 0.795 70 P CB 0.744 32.217 31.700 -0.378 0.000 1.038 71 S N 0.321 116.022 115.700 0.002 0.000 2.554 71 S HA -0.046 4.424 4.470 -0.000 0.000 0.290 71 S C 1.571 176.259 174.600 0.147 0.000 1.309 71 S CA 0.357 58.588 58.200 0.052 0.000 1.047 71 S CB -0.388 62.821 63.200 0.015 0.000 0.828 71 S HN 0.536 nan 8.310 nan 0.000 0.509 72 S N 2.473 118.250 115.700 0.128 0.000 2.555 72 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 72 S C 0.717 175.365 174.600 0.080 0.000 0.978 72 S CA 0.623 58.929 58.200 0.177 0.000 0.934 72 S CB -0.329 63.017 63.200 0.243 0.000 0.766 72 S HN 0.843 nan 8.310 nan 0.000 0.533 73 E N 0.958 121.140 120.200 -0.031 0.000 2.496 73 E HA 0.095 4.445 4.350 -0.000 0.000 0.200 73 E C 1.125 177.454 176.600 -0.452 0.000 1.016 73 E CA -0.286 55.877 56.400 -0.396 0.000 0.962 73 E CB -0.121 29.300 29.700 -0.465 0.000 1.071 73 E HN 0.845 nan 8.360 nan 0.000 0.457 74 W N 1.288 122.464 121.300 -0.206 0.000 2.342 74 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 74 W C 1.184 177.676 176.519 -0.044 0.000 1.213 74 W CA 0.390 57.659 57.345 -0.127 0.000 1.251 74 W CB -0.621 28.775 29.460 -0.108 0.000 1.136 74 W HN 0.007 nan 8.180 nan 0.000 0.526 75 R N 0.870 120.717 120.500 -1.087 0.000 2.117 75 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 75 R C 2.262 178.412 176.300 -0.249 0.000 1.143 75 R CA 2.574 58.147 56.100 -0.879 0.000 0.968 75 R CB -1.021 28.733 30.300 -0.910 0.000 0.863 75 R HN 0.405 nan 8.270 nan 0.000 0.444 76 F N -1.175 118.678 119.950 -0.160 0.000 2.661 76 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 76 F C 1.631 177.356 175.800 -0.126 0.000 1.137 76 F CA 0.402 58.313 58.000 -0.148 0.000 1.454 76 F CB -0.933 37.947 39.000 -0.200 0.000 1.103 76 F HN -0.014 nan 8.300 nan 0.000 0.577 77 H N -0.304 118.900 119.070 0.223 0.000 2.326 77 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 77 H C 1.954 177.333 175.328 0.086 0.000 1.081 77 H CA 1.952 58.079 56.048 0.131 0.000 1.334 77 H CB -0.125 29.772 29.762 0.224 0.000 1.385 77 H HN 0.322 nan 8.280 nan 0.000 0.504 78 M N 0.921 120.746 119.600 0.374 0.000 2.213 78 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 78 M C 2.383 178.810 176.300 0.212 0.000 1.062 78 M CA 1.291 56.816 55.300 0.375 0.000 1.105 78 M CB -0.205 32.635 32.600 0.400 0.000 1.385 78 M HN 0.216 nan 8.290 nan 0.000 0.417 79 A N -0.622 122.262 122.820 0.107 0.000 1.929 79 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 79 A C 2.328 179.917 177.584 0.009 0.000 1.176 79 A CA 1.634 53.700 52.037 0.049 0.000 0.628 79 A CB -1.249 17.761 19.000 0.018 0.000 0.816 79 A HN 0.566 nan 8.150 nan 0.000 0.444 80 A N -1.013 121.764 122.820 -0.072 0.000 1.877 80 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 80 A C 2.069 179.585 177.584 -0.114 0.000 1.186 80 A CA 1.663 53.598 52.037 -0.170 0.000 0.620 80 A CB -0.847 17.943 19.000 -0.350 0.000 0.822 80 A HN 0.556 nan 8.150 nan 0.000 0.443 81 Y N 0.114 120.463 120.300 0.082 0.000 2.224 81 Y HA -0.183 4.366 4.550 -0.000 0.000 0.289 81 Y C 2.694 178.633 175.900 0.066 0.000 1.146 81 Y CA 1.575 59.725 58.100 0.084 0.000 1.182 81 Y CB -0.615 37.911 38.460 0.109 0.000 0.983 81 Y HN 0.433 nan 8.280 nan 0.000 0.524 82 Q N -1.287 118.635 119.800 0.203 0.000 2.172 82 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 82 Q C 2.492 178.541 176.000 0.083 0.000 0.964 82 Q CA 1.400 57.281 55.803 0.129 0.000 0.855 82 Q CB -0.187 28.616 28.738 0.108 0.000 0.918 82 Q HN 0.360 nan 8.270 nan 0.000 0.444 83 S N 0.120 115.855 115.700 0.059 0.000 2.425 83 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 83 S C 0.543 175.165 174.600 0.037 0.000 1.024 83 S CA 0.223 58.442 58.200 0.032 0.000 0.951 83 S CB 0.269 63.472 63.200 0.005 0.000 0.796 83 S HN 0.148 nan 8.310 nan 0.000 0.498 84 R N 0.897 121.429 120.500 0.052 0.000 2.407 84 R HA 0.315 4.655 4.340 -0.000 0.000 0.298 84 R C -2.504 173.858 176.300 0.103 0.000 1.166 84 R CA -1.822 54.314 56.100 0.059 0.000 1.006 84 R CB 1.531 31.853 30.300 0.038 0.000 1.145 84 R HN 0.186 nan 8.270 nan 0.000 0.538 85 P HA -0.213 nan 4.420 nan 0.000 0.216 85 P C 0.707 178.069 177.300 0.103 0.000 1.150 85 P CA 1.237 64.397 63.100 0.099 0.000 0.837 85 P CB 0.230 31.971 31.700 0.069 0.000 0.786 86 D N -0.283 120.170 120.400 0.088 0.000 2.310 86 D HA -0.052 4.587 4.640 -0.000 0.000 0.212 86 D C 0.696 177.063 176.300 0.112 0.000 0.965 86 D CA 0.294 54.345 54.000 0.086 0.000 0.879 86 D CB -0.769 40.071 40.800 0.067 0.000 0.921 86 D HN 0.060 nan 8.370 nan 0.000 0.510 87 A N 0.713 123.618 122.820 0.143 0.000 2.454 87 A HA 0.205 4.524 4.320 -0.000 0.000 0.260 87 A C 0.671 178.437 177.584 0.302 0.000 1.106 87 A CA -0.475 51.672 52.037 0.183 0.000 0.780 87 A CB 0.242 19.323 19.000 0.135 0.000 1.044 87 A HN 0.098 nan 8.150 nan 0.000 0.498 88 N N 0.551 119.413 118.700 0.269 0.000 2.181 88 N HA 0.314 5.054 4.740 -0.000 0.000 0.207 88 N C -0.152 175.568 175.510 0.351 0.000 1.182 88 N CA 0.883 54.096 53.050 0.273 0.000 0.893 88 N CB 0.950 39.527 38.487 0.150 0.000 1.032 88 N HN 0.789 nan 8.380 nan 0.000 0.513 89 A N 0.213 123.240 122.820 0.346 0.000 2.574 89 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 89 A C -1.294 176.414 177.584 0.206 0.000 1.062 89 A CA -0.451 51.773 52.037 0.311 0.000 0.686 89 A CB 1.630 20.755 19.000 0.208 0.000 1.285 89 A HN -0.136 nan 8.150 nan 0.000 0.403 90 V N 1.577 121.617 119.914 0.209 0.000 2.638 90 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 90 V C -0.682 175.506 176.094 0.157 0.000 1.052 90 V CA -0.572 61.766 62.300 0.063 0.000 0.885 90 V CB 1.738 33.470 31.823 -0.152 0.000 0.999 90 V HN 0.754 nan 8.190 nan 0.000 0.424 91 V N 3.961 123.934 119.914 0.098 0.000 2.495 91 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 91 V C -0.866 175.316 176.094 0.147 0.000 1.031 91 V CA -0.552 61.833 62.300 0.142 0.000 0.871 91 V CB 1.831 33.710 31.823 0.093 0.000 0.988 91 V HN 0.990 nan 8.190 nan 0.000 0.432 92 H N 4.824 123.964 119.070 0.117 0.000 2.600 92 H HA 0.766 5.321 4.556 -0.000 0.000 0.357 92 H C -0.546 174.854 175.328 0.119 0.000 1.106 92 H CA -0.680 55.433 56.048 0.108 0.000 1.193 92 H CB 1.564 31.484 29.762 0.264 0.000 1.594 92 H HN 0.832 nan 8.280 nan 0.000 0.526 93 N N 1.058 119.480 118.700 -0.463 0.000 3.039 93 N HA 0.179 4.919 4.740 -0.000 0.000 0.257 93 N C -1.434 173.966 175.510 -0.183 0.000 1.497 93 N CA -0.859 51.967 53.050 -0.373 0.000 0.861 93 N CB 0.995 39.393 38.487 -0.149 0.000 1.479 93 N HN 0.710 nan 8.380 nan 0.000 0.547 94 H N -0.860 118.101 119.070 -0.181 0.000 2.507 94 H HA 0.574 5.129 4.556 -0.000 0.000 0.271 94 H C -0.275 175.020 175.328 -0.054 0.000 1.224 94 H CA -0.913 55.096 56.048 -0.065 0.000 1.000 94 H CB 0.396 30.151 29.762 -0.012 0.000 1.663 94 H HN 0.710 nan 8.280 nan 0.000 0.548 95 A N 1.331 124.177 122.820 0.043 0.000 2.565 95 A HA 0.025 4.345 4.320 -0.000 0.000 0.237 95 A C 1.840 179.419 177.584 -0.009 0.000 1.053 95 A CA 0.242 52.285 52.037 0.011 0.000 0.755 95 A CB 0.154 19.161 19.000 0.011 0.000 0.980 95 A HN 0.508 nan 8.150 nan 0.000 0.506 96 V N 1.168 121.038 119.914 -0.074 0.000 2.295 96 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 96 V C 1.818 177.772 176.094 -0.233 0.000 1.049 96 V CA 2.570 64.763 62.300 -0.179 0.000 1.024 96 V CB -1.687 29.969 31.823 -0.278 0.000 0.648 96 V HN 0.952 nan 8.190 nan 0.000 0.447 97 H N -0.572 118.484 119.070 -0.022 0.000 2.326 97 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 97 H C 2.485 177.800 175.328 -0.022 0.000 1.081 97 H CA 2.153 58.184 56.048 -0.028 0.000 1.334 97 H CB -0.738 28.999 29.762 -0.041 0.000 1.385 97 H HN 0.468 nan 8.280 nan 0.000 0.504 98 C N 0.266 119.614 119.300 0.079 0.000 2.413 98 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 98 C C 2.807 177.807 174.990 0.016 0.000 1.236 98 C CA 1.814 60.852 59.018 0.033 0.000 1.735 98 C CB -0.835 26.910 27.740 0.009 0.000 2.031 98 C HN 0.653 nan 8.230 nan 0.000 0.474 99 T N 0.907 115.465 114.554 0.006 0.000 2.788 99 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 99 T C 2.047 176.733 174.700 -0.023 0.000 1.044 99 T CA 1.512 63.611 62.100 -0.003 0.000 1.139 99 T CB -0.365 68.503 68.868 0.001 0.000 0.867 99 T HN 0.655 nan 8.240 nan 0.000 0.454 100 A N 1.003 123.806 122.820 -0.028 0.000 1.930 100 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 100 A C 2.556 180.122 177.584 -0.030 0.000 1.175 100 A CA 1.128 53.144 52.037 -0.035 0.000 0.627 100 A CB -0.895 18.084 19.000 -0.036 0.000 0.815 100 A HN 0.363 nan 8.150 nan 0.000 0.443 101 V N 0.925 120.841 119.914 0.003 0.000 2.407 101 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 101 V C 2.962 179.044 176.094 -0.020 0.000 1.055 101 V CA 2.263 64.576 62.300 0.021 0.000 1.049 101 V CB -0.883 30.995 31.823 0.092 0.000 0.662 101 V HN 0.819 nan 8.190 nan 0.000 0.455 102 S N -0.094 115.584 115.700 -0.037 0.000 2.423 102 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 102 S C 1.912 176.398 174.600 -0.190 0.000 1.014 102 S CA 1.360 59.516 58.200 -0.074 0.000 0.965 102 S CB -0.592 62.587 63.200 -0.034 0.000 0.785 102 S HN 0.557 nan 8.310 nan 0.000 0.495 103 I N 1.098 121.547 120.570 -0.202 0.000 2.315 103 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 103 I C 2.087 178.040 176.117 -0.273 0.000 1.117 103 I CA 1.002 62.093 61.300 -0.348 0.000 1.404 103 I CB -0.256 37.655 38.000 -0.147 0.000 1.071 103 I HN 0.301 nan 8.210 nan 0.000 0.419 104 L N 0.147 121.285 121.223 -0.142 0.000 2.376 104 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 104 L C 0.725 177.548 176.870 -0.080 0.000 1.133 104 L CA 0.307 55.094 54.840 -0.089 0.000 0.816 104 L CB -0.557 41.467 42.059 -0.058 0.000 0.933 104 L HN 0.396 nan 8.230 nan 0.000 0.449 105 N N 1.060 119.698 118.700 -0.104 0.000 2.783 105 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 105 N C -0.343 175.152 175.510 -0.025 0.000 1.089 105 N CA 0.525 53.531 53.050 -0.074 0.000 0.690 105 N CB -0.541 37.906 38.487 -0.065 0.000 0.991 105 N HN 0.313 nan 8.380 nan 0.000 0.552 106 R N -0.127 120.375 120.500 0.004 0.000 2.664 106 R HA 0.527 4.867 4.340 -0.000 0.000 0.286 106 R C 0.301 176.623 176.300 0.036 0.000 0.967 106 R CA -0.339 55.791 56.100 0.050 0.000 0.933 106 R CB 1.383 31.771 30.300 0.147 0.000 1.146 106 R HN 0.394 nan 8.270 nan 0.000 0.468 107 S N 1.865 117.569 115.700 0.006 0.000 2.603 107 S HA 0.353 4.823 4.470 -0.000 0.000 0.268 107 S C 0.478 175.013 174.600 -0.108 0.000 1.317 107 S CA -0.697 57.477 58.200 -0.043 0.000 1.012 107 S CB 0.619 63.785 63.200 -0.058 0.000 0.926 107 S HN 0.436 nan 8.310 nan 0.000 0.539 108 I N 3.578 124.040 120.570 -0.179 0.000 2.312 108 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 108 I C -1.855 174.044 176.117 -0.363 0.000 1.031 108 I CA -2.226 58.826 61.300 -0.413 0.000 1.293 108 I CB 1.030 38.860 38.000 -0.284 0.000 1.403 108 I HN 0.531 nan 8.210 nan 0.000 0.484 109 P HA 0.168 nan 4.420 nan 0.000 0.282 109 P C -0.592 176.583 177.300 -0.208 0.000 1.287 109 P CA -0.675 62.270 63.100 -0.257 0.000 0.792 109 P CB 0.827 32.399 31.700 -0.214 0.000 1.163 110 A N 1.052 123.805 122.820 -0.112 0.000 3.026 110 A HA 0.193 4.513 4.320 -0.000 0.000 0.272 110 A C 1.350 178.912 177.584 -0.037 0.000 1.782 110 A CA -0.400 51.602 52.037 -0.059 0.000 1.451 110 A CB -1.897 17.085 19.000 -0.029 0.000 1.081 110 A HN 0.540 nan 8.150 nan 0.000 0.611 111 I N -2.451 118.091 120.570 -0.047 0.000 3.578 111 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 111 I C 0.610 176.767 176.117 0.068 0.000 1.280 111 I CA 0.367 61.671 61.300 0.006 0.000 1.347 111 I CB -0.062 37.944 38.000 0.011 0.000 1.051 111 I HN 0.534 nan 8.210 nan 0.000 0.460 112 H N 0.753 119.791 119.070 -0.053 0.000 3.046 112 H HA 0.169 4.725 4.556 -0.000 0.000 0.363 112 H C -0.223 175.065 175.328 -0.067 0.000 1.203 112 H CA -0.755 55.246 56.048 -0.077 0.000 1.169 112 H CB 1.837 31.492 29.762 -0.177 0.000 1.851 112 H HN 0.088 nan 8.280 nan 0.000 0.546 113 F N 1.674 121.537 119.950 -0.144 0.000 2.502 113 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 113 F C 1.591 177.525 175.800 0.225 0.000 1.111 113 F CA 0.244 58.246 58.000 0.003 0.000 1.445 113 F CB -0.228 38.712 39.000 -0.099 0.000 1.081 113 F HN 0.233 nan 8.300 nan 0.000 0.558 114 M N 0.813 120.369 119.600 -0.073 0.000 2.632 114 M HA -0.039 4.441 4.480 -0.000 0.000 0.256 114 M C 2.154 178.520 176.300 0.111 0.000 1.080 114 M CA 0.661 56.010 55.300 0.082 0.000 1.084 114 M CB -1.088 31.422 32.600 -0.149 0.000 1.439 114 M HN 0.479 nan 8.290 nan 0.000 0.509 115 I N 0.676 121.292 120.570 0.076 0.000 2.423 115 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 115 I C 2.169 178.346 176.117 0.101 0.000 1.151 115 I CA 1.029 62.350 61.300 0.036 0.000 1.421 115 I CB 0.002 38.001 38.000 -0.001 0.000 1.079 115 I HN 0.232 nan 8.210 nan 0.000 0.431 116 A N 0.449 123.388 122.820 0.199 0.000 2.125 116 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 116 A C 2.402 180.216 177.584 0.382 0.000 1.156 116 A CA 1.369 53.558 52.037 0.253 0.000 0.671 116 A CB -0.849 18.257 19.000 0.176 0.000 0.794 116 A HN 0.550 nan 8.150 nan 0.000 0.459 117 A N -0.417 122.624 122.820 0.368 0.000 2.019 117 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 117 A C 2.136 179.827 177.584 0.177 0.000 1.164 117 A CA 1.592 53.792 52.037 0.273 0.000 0.644 117 A CB -0.532 18.584 19.000 0.193 0.000 0.805 117 A HN 1.059 nan 8.150 nan 0.000 0.449 118 A N -2.236 120.648 122.820 0.107 0.000 2.275 118 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 118 A C 1.629 179.253 177.584 0.067 0.000 1.201 118 A CA 1.118 53.191 52.037 0.060 0.000 0.843 118 A CB -0.582 18.421 19.000 0.004 0.000 0.873 118 A HN 1.724 nan 8.150 nan 0.000 0.492 119 G N -2.922 105.938 108.800 0.100 0.000 2.218 119 G HA2 0.159 4.119 3.960 -0.000 0.000 0.216 119 G HA3 0.159 4.119 3.960 -0.000 0.000 0.216 119 G C 0.731 175.668 174.900 0.060 0.000 0.994 119 G CA 0.253 45.403 45.100 0.083 0.000 0.637 119 G HN 1.673 nan 8.290 nan 0.000 0.505 120 G N -0.002 108.827 108.800 0.048 0.000 2.793 120 G HA2 0.534 4.494 3.960 -0.000 0.000 0.248 120 G HA3 0.534 4.494 3.960 -0.000 0.000 0.248 120 G C 0.210 175.119 174.900 0.015 0.000 1.198 120 G CA 0.725 45.839 45.100 0.024 0.000 0.865 120 G HN 0.908 nan 8.290 nan 0.000 0.534 121 N N -0.385 118.312 118.700 -0.004 0.000 2.235 121 N HA 0.219 4.959 4.740 -0.000 0.000 0.209 121 N C 0.201 175.689 175.510 -0.037 0.000 1.122 121 N CA 0.643 53.683 53.050 -0.016 0.000 0.845 121 N CB 0.481 38.956 38.487 -0.020 0.000 1.004 121 N HN 0.792 nan 8.380 nan 0.000 0.499 122 S N -0.668 115.009 115.700 -0.040 0.000 2.588 122 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 122 S C -1.407 173.155 174.600 -0.063 0.000 1.157 122 S CA -1.013 57.147 58.200 -0.067 0.000 0.824 122 S CB 1.218 64.379 63.200 -0.064 0.000 1.126 122 S HN -0.044 nan 8.310 nan 0.000 0.464 123 I N 2.664 123.183 120.570 -0.085 0.000 2.382 123 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 123 I C -2.293 173.781 176.117 -0.072 0.000 1.007 123 I CA -2.325 58.929 61.300 -0.076 0.000 1.142 123 I CB 0.989 38.936 38.000 -0.087 0.000 1.289 123 I HN 0.532 nan 8.210 nan 0.000 0.453 124 P HA 0.118 nan 4.420 nan 0.000 0.274 124 P C -0.595 176.669 177.300 -0.061 0.000 1.256 124 P CA -0.344 62.721 63.100 -0.058 0.000 0.795 124 P CB 1.634 33.303 31.700 -0.052 0.000 1.038 125 C N 1.271 120.537 119.300 -0.058 0.000 2.407 125 C HA 0.708 5.168 4.460 -0.000 0.000 0.328 125 C C 0.231 175.177 174.990 -0.073 0.000 1.137 125 C CA -0.289 58.694 59.018 -0.059 0.000 1.390 125 C CB -0.697 27.016 27.740 -0.046 0.000 1.989 125 C HN 0.676 nan 8.230 nan 0.000 0.432 126 A N 7.852 130.620 122.820 -0.087 0.000 2.388 126 A HA 0.683 5.003 4.320 -0.000 0.000 0.257 126 A C -2.424 175.074 177.584 -0.143 0.000 1.095 126 A CA -0.840 51.126 52.037 -0.118 0.000 0.791 126 A CB 0.079 19.024 19.000 -0.092 0.000 1.029 126 A HN 0.741 nan 8.150 nan 0.000 0.489 127 P HA 0.028 nan 4.420 nan 0.000 0.269 127 P C -0.500 176.742 177.300 -0.096 0.000 1.215 127 P CA 0.160 63.115 63.100 -0.242 0.000 0.780 127 P CB 0.161 31.587 31.700 -0.457 0.000 0.898 128 Y N 2.041 122.342 120.300 0.001 0.000 2.597 128 Y HA 0.300 4.849 4.550 -0.000 0.000 0.336 128 Y C -0.039 175.958 175.900 0.162 0.000 1.216 128 Y CA 0.548 58.720 58.100 0.120 0.000 1.463 128 Y CB 0.012 38.572 38.460 0.167 0.000 1.303 128 Y HN 0.557 nan 8.280 nan 0.000 0.576 129 A N 3.773 126.113 122.820 -0.801 0.000 2.589 129 A HA 0.464 4.784 4.320 -0.000 0.000 0.296 129 A C -0.518 176.618 177.584 -0.746 0.000 1.062 129 A CA -0.713 51.002 52.037 -0.537 0.000 0.686 129 A CB 0.537 19.480 19.000 -0.096 0.000 1.282 129 A HN 0.668 nan 8.150 nan 0.000 0.404 130 T N 2.514 116.815 114.554 -0.422 0.000 2.923 130 T HA 0.325 4.675 4.350 -0.000 0.000 0.304 130 T C 0.434 175.053 174.700 -0.136 0.000 1.044 130 T CA 0.959 62.938 62.100 -0.202 0.000 1.141 130 T CB -0.645 68.133 68.868 -0.150 0.000 1.023 130 T HN 1.000 nan 8.240 nan 0.000 0.533 131 F N 0.408 120.351 119.950 -0.011 0.000 2.595 131 F HA 0.427 4.954 4.527 -0.000 0.000 0.359 131 F C 1.269 177.047 175.800 -0.037 0.000 1.147 131 F CA -0.516 57.520 58.000 0.061 0.000 1.341 131 F CB -0.458 38.606 39.000 0.106 0.000 1.104 131 F HN 0.782 nan 8.300 nan 0.000 0.603 132 G N 1.157 109.900 108.800 -0.094 0.000 2.184 132 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 132 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 132 G C 0.163 174.881 174.900 -0.303 0.000 0.975 132 G CA 0.385 45.323 45.100 -0.270 0.000 0.642 132 G HN 1.339 nan 8.290 nan 0.000 0.536 133 T N -3.259 111.150 114.554 -0.241 0.000 2.936 133 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 133 T C 1.160 175.747 174.700 -0.187 0.000 1.003 133 T CA -0.177 61.797 62.100 -0.211 0.000 1.005 133 T CB 2.036 70.793 68.868 -0.184 0.000 1.097 133 T HN 0.007 nan 8.240 nan 0.000 0.532 134 R N 0.145 120.544 120.500 -0.168 0.000 2.092 134 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 134 R C 2.385 178.588 176.300 -0.163 0.000 1.119 134 R CA 1.426 57.435 56.100 -0.152 0.000 0.970 134 R CB -0.809 29.418 30.300 -0.120 0.000 0.864 134 R HN 0.898 nan 8.270 nan 0.000 0.440 135 E N -0.021 120.075 120.200 -0.174 0.000 2.085 135 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 135 E C 1.844 178.252 176.600 -0.319 0.000 0.994 135 E CA 1.028 57.278 56.400 -0.250 0.000 0.801 135 E CB -0.108 29.482 29.700 -0.184 0.000 0.743 135 E HN 0.266 nan 8.360 nan 0.000 0.453 136 L N 0.488 121.612 121.223 -0.165 0.000 2.017 136 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 136 L C 2.484 179.332 176.870 -0.037 0.000 1.073 136 L CA 1.253 56.064 54.840 -0.049 0.000 0.745 136 L CB -0.287 41.797 42.059 0.042 0.000 0.894 136 L HN 0.139 nan 8.230 nan 0.000 0.432 137 S N -0.211 115.459 115.700 -0.048 0.000 2.374 137 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 137 S C 1.666 176.225 174.600 -0.068 0.000 1.037 137 S CA 1.741 59.923 58.200 -0.030 0.000 1.024 137 S CB -0.216 62.938 63.200 -0.077 0.000 0.861 137 S HN 0.481 nan 8.310 nan 0.000 0.456 138 E N -0.051 120.066 120.200 -0.137 0.000 2.077 138 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 138 E C 1.918 178.461 176.600 -0.095 0.000 0.989 138 E CA 1.190 57.506 56.400 -0.141 0.000 0.800 138 E CB -0.191 29.386 29.700 -0.205 0.000 0.746 138 E HN 0.677 nan 8.360 nan 0.000 0.452 139 H N -0.413 118.627 119.070 -0.049 0.000 2.321 139 H HA -0.109 4.446 4.556 -0.000 0.000 0.300 139 H C 2.241 177.521 175.328 -0.080 0.000 1.087 139 H CA 1.145 57.159 56.048 -0.057 0.000 1.319 139 H CB 0.124 29.850 29.762 -0.060 0.000 1.379 139 H HN -0.024 nan 8.280 nan 0.000 0.501 140 V N 0.872 120.795 119.914 0.016 0.000 2.295 140 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 140 V C 2.619 178.671 176.094 -0.071 0.000 1.049 140 V CA 1.704 63.950 62.300 -0.090 0.000 1.024 140 V CB -0.854 30.860 31.823 -0.182 0.000 0.648 140 V HN 0.570 nan 8.190 nan 0.000 0.447 141 A N -0.556 122.237 122.820 -0.045 0.000 1.933 141 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 141 A C 2.146 179.718 177.584 -0.019 0.000 1.175 141 A CA 2.009 54.026 52.037 -0.032 0.000 0.628 141 A CB -0.505 18.483 19.000 -0.020 0.000 0.814 141 A HN 0.461 nan 8.150 nan 0.000 0.444 142 L N -0.617 120.603 121.223 -0.004 0.000 2.109 142 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 142 L C 2.639 179.506 176.870 -0.006 0.000 1.086 142 L CA 1.871 56.714 54.840 0.006 0.000 0.760 142 L CB -0.505 41.574 42.059 0.033 0.000 0.910 142 L HN 0.316 nan 8.230 nan 0.000 0.437 143 A N -0.883 121.926 122.820 -0.018 0.000 1.968 143 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 143 A C 2.053 179.611 177.584 -0.043 0.000 1.169 143 A CA 1.355 53.370 52.037 -0.036 0.000 0.638 143 A CB -0.683 18.283 19.000 -0.058 0.000 0.812 143 A HN 0.448 nan 8.150 nan 0.000 0.446 144 L N -0.614 120.579 121.223 -0.050 0.000 2.591 144 L HA 0.011 4.351 4.340 -0.000 0.000 0.228 144 L C 1.896 178.753 176.870 -0.023 0.000 1.133 144 L CA 0.076 54.888 54.840 -0.047 0.000 0.880 144 L CB -0.182 41.836 42.059 -0.068 0.000 1.033 144 L HN 0.300 nan 8.230 nan 0.000 0.450 145 K N 1.482 121.873 120.400 -0.014 0.000 2.063 145 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 145 K C 0.957 177.558 176.600 0.002 0.000 1.048 145 K CA 1.487 57.773 56.287 -0.002 0.000 0.928 145 K CB -0.117 32.383 32.500 0.001 0.000 0.713 145 K HN 0.471 nan 8.250 nan 0.000 0.442 146 N N -0.252 118.448 118.700 -0.001 0.000 2.299 146 N HA 0.050 4.790 4.740 -0.000 0.000 0.246 146 N C -0.437 175.076 175.510 0.005 0.000 1.254 146 N CA -0.242 52.811 53.050 0.005 0.000 0.879 146 N CB 0.639 39.129 38.487 0.004 0.000 1.214 146 N HN -0.148 nan 8.380 nan 0.000 0.510 147 R N 0.042 120.540 120.500 -0.002 0.000 2.668 147 R HA 0.348 4.688 4.340 -0.000 0.000 0.272 147 R C 0.058 176.353 176.300 -0.008 0.000 1.019 147 R CA -0.441 55.656 56.100 -0.005 0.000 0.894 147 R CB 1.722 32.010 30.300 -0.021 0.000 1.228 147 R HN 0.030 nan 8.270 nan 0.000 0.460 148 K N 0.284 120.686 120.400 0.002 0.000 2.379 148 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 148 K C 0.316 176.901 176.600 -0.025 0.000 1.031 148 K CA 0.490 56.778 56.287 0.002 0.000 1.037 148 K CB 0.867 33.389 32.500 0.036 0.000 0.824 148 K HN 0.550 nan 8.250 nan 0.000 0.516 149 A N 0.357 123.153 122.820 -0.040 0.000 2.498 149 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 149 A C -0.992 176.545 177.584 -0.078 0.000 1.075 149 A CA -0.532 51.466 52.037 -0.065 0.000 0.714 149 A CB 2.080 21.042 19.000 -0.063 0.000 1.299 149 A HN -0.064 nan 8.150 nan 0.000 0.407 150 T N 0.986 115.479 114.554 -0.100 0.000 2.923 150 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 150 T C -0.993 173.641 174.700 -0.110 0.000 1.183 150 T CA -0.451 61.587 62.100 -0.104 0.000 1.020 150 T CB 0.554 69.350 68.868 -0.119 0.000 1.165 150 T HN 0.595 nan 8.240 nan 0.000 0.482 151 L N 3.288 124.458 121.223 -0.088 0.000 2.439 151 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 151 L C -0.747 176.066 176.870 -0.094 0.000 1.153 151 L CA -0.880 53.915 54.840 -0.074 0.000 0.808 151 L CB 0.659 42.689 42.059 -0.048 0.000 1.126 151 L HN 0.459 nan 8.230 nan 0.000 0.460 152 L N 1.849 123.023 121.223 -0.081 0.000 2.343 152 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 152 L C 0.017 176.915 176.870 0.046 0.000 0.996 152 L CA 0.008 54.803 54.840 -0.075 0.000 0.831 152 L CB 1.500 43.426 42.059 -0.221 0.000 1.232 152 L HN 0.503 nan 8.230 nan 0.000 0.413 153 Q N 3.592 123.428 119.800 0.061 0.000 2.308 153 Q HA -0.104 4.236 4.340 -0.000 0.000 0.313 153 Q C -0.124 176.030 176.000 0.257 0.000 1.075 153 Q CA 0.537 56.388 55.803 0.080 0.000 0.995 153 Q CB 0.138 28.928 28.738 0.086 0.000 1.107 153 Q HN 0.589 nan 8.270 nan 0.000 0.380 154 H N 1.369 120.520 119.070 0.135 0.000 2.791 154 H HA -0.249 4.307 4.556 -0.000 0.000 0.302 154 H C -0.057 175.369 175.328 0.163 0.000 1.198 154 H CA 1.621 57.725 56.048 0.093 0.000 1.145 154 H CB -1.414 28.331 29.762 -0.028 0.000 1.385 154 H HN 0.952 nan 8.280 nan 0.000 0.409 155 H N -2.278 116.839 119.070 0.078 0.000 2.102 155 H HA 0.417 4.973 4.556 -0.000 0.000 0.135 155 H C 1.298 176.534 175.328 -0.153 0.000 1.141 155 H CA 0.476 56.511 56.048 -0.022 0.000 1.136 155 H CB 1.238 31.070 29.762 0.117 0.000 0.745 155 H HN 0.385 nan 8.280 nan 0.000 0.269 156 G N 1.112 110.019 108.800 0.178 0.000 2.512 156 G HA2 0.213 4.173 3.960 -0.000 0.000 0.181 156 G HA3 0.213 4.173 3.960 -0.000 0.000 0.181 156 G C -2.176 172.752 174.900 0.046 0.000 1.173 156 G CA -0.051 45.119 45.100 0.117 0.000 0.988 156 G HN 0.265 nan 8.290 nan 0.000 0.485 157 L N 0.503 121.760 121.223 0.058 0.000 2.388 157 L HA 0.840 5.180 4.340 -0.000 0.000 0.264 157 L C -1.240 175.667 176.870 0.062 0.000 0.998 157 L CA -0.861 53.983 54.840 0.006 0.000 0.817 157 L CB 1.530 43.581 42.059 -0.014 0.000 1.338 157 L HN 0.617 nan 8.230 nan 0.000 0.414 158 I N 3.240 123.768 120.570 -0.071 0.000 2.533 158 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 158 I C -0.485 175.567 176.117 -0.108 0.000 1.056 158 I CA -0.523 60.702 61.300 -0.124 0.000 1.057 158 I CB 2.081 39.860 38.000 -0.367 0.000 1.240 158 I HN 0.815 nan 8.210 nan 0.000 0.423 159 A N 5.689 128.467 122.820 -0.070 0.000 2.414 159 A HA 0.802 5.122 4.320 -0.000 0.000 0.306 159 A C -0.800 176.763 177.584 -0.035 0.000 1.054 159 A CA -0.500 51.508 52.037 -0.047 0.000 0.724 159 A CB 1.565 20.552 19.000 -0.021 0.000 1.267 159 A HN 0.855 nan 8.150 nan 0.000 0.418 160 C N 0.534 119.821 119.300 -0.022 0.000 2.802 160 C HA 1.041 5.501 4.460 -0.000 0.000 0.307 160 C C -0.668 174.353 174.990 0.052 0.000 1.222 160 C CA -0.519 58.498 59.018 -0.002 0.000 1.580 160 C CB 1.672 29.376 27.740 -0.060 0.000 2.119 160 C HN 0.985 nan 8.230 nan 0.000 0.479 161 E N -0.053 120.198 120.200 0.086 0.000 2.415 161 E HA 0.256 4.606 4.350 -0.000 0.000 0.271 161 E C 0.718 177.385 176.600 0.111 0.000 1.094 161 E CA -0.094 56.367 56.400 0.101 0.000 0.881 161 E CB 1.771 31.543 29.700 0.121 0.000 1.581 161 E HN 1.087 nan 8.360 nan 0.000 0.460 162 V N -0.772 119.199 119.914 0.094 0.000 2.759 162 V HA 0.016 4.136 4.120 -0.000 0.000 0.256 162 V C 0.411 176.560 176.094 0.092 0.000 1.080 162 V CA 1.764 64.117 62.300 0.088 0.000 1.101 162 V CB -0.934 30.925 31.823 0.060 0.000 0.698 162 V HN 0.559 nan 8.190 nan 0.000 0.477 163 N N -2.064 116.691 118.700 0.092 0.000 2.934 163 N HA 0.366 5.106 4.740 -0.000 0.000 0.253 163 N C -0.031 175.540 175.510 0.102 0.000 1.466 163 N CA -0.549 52.556 53.050 0.091 0.000 0.858 163 N CB 1.052 39.576 38.487 0.062 0.000 1.459 163 N HN -0.035 nan 8.380 nan 0.000 0.532 164 L N -0.333 120.949 121.223 0.099 0.000 2.046 164 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 164 L C 2.309 179.237 176.870 0.097 0.000 1.077 164 L CA 1.520 56.422 54.840 0.103 0.000 0.747 164 L CB -0.340 41.773 42.059 0.090 0.000 0.896 164 L HN 0.740 nan 8.230 nan 0.000 0.432 165 E N 0.068 120.314 120.200 0.078 0.000 2.058 165 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 165 E C 2.194 178.866 176.600 0.120 0.000 0.997 165 E CA 1.178 57.624 56.400 0.076 0.000 0.801 165 E CB 0.196 29.918 29.700 0.036 0.000 0.746 165 E HN 0.249 nan 8.360 nan 0.000 0.450 166 K N -0.247 120.214 120.400 0.102 0.000 2.148 166 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 166 K C 1.996 178.745 176.600 0.249 0.000 1.050 166 K CA 0.853 57.234 56.287 0.157 0.000 0.942 166 K CB -0.064 32.481 32.500 0.075 0.000 0.724 166 K HN 0.115 nan 8.250 nan 0.000 0.446 167 A N 1.340 124.262 122.820 0.170 0.000 1.898 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 167 A C 2.117 179.785 177.584 0.140 0.000 1.181 167 A CA 0.965 53.090 52.037 0.147 0.000 0.620 167 A CB -0.429 18.642 19.000 0.118 0.000 0.819 167 A HN 0.210 nan 8.150 nan 0.000 0.442 168 L N -1.434 119.875 121.223 0.144 0.000 2.046 168 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 168 L C 2.150 179.109 176.870 0.148 0.000 1.077 168 L CA 2.252 57.162 54.840 0.117 0.000 0.747 168 L CB -0.881 41.234 42.059 0.094 0.000 0.896 168 L HN 0.657 nan 8.230 nan 0.000 0.432 169 W N -0.186 121.131 121.300 0.028 0.000 2.338 169 W HA -0.236 4.424 4.660 -0.000 0.000 0.304 169 W C 2.322 178.867 176.519 0.043 0.000 1.212 169 W CA 2.074 59.442 57.345 0.037 0.000 1.264 169 W CB -0.304 29.161 29.460 0.008 0.000 1.142 169 W HN 0.187 nan 8.180 nan 0.000 0.512 170 L N 0.678 121.907 121.223 0.010 0.000 2.017 170 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 170 L C 2.558 179.281 176.870 -0.244 0.000 1.073 170 L CA 1.957 56.645 54.840 -0.253 0.000 0.745 170 L CB -1.134 40.944 42.059 0.031 0.000 0.894 170 L HN 0.161 nan 8.230 nan 0.000 0.432 171 A N -0.962 121.804 122.820 -0.091 0.000 1.908 171 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 171 A C 2.020 179.546 177.584 -0.098 0.000 1.181 171 A CA 2.068 54.063 52.037 -0.071 0.000 0.627 171 A CB -0.911 18.085 19.000 -0.007 0.000 0.818 171 A HN 0.657 nan 8.150 nan 0.000 0.445 172 H N -0.247 118.703 119.070 -0.200 0.000 2.357 172 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 172 H C 1.960 177.109 175.328 -0.298 0.000 1.082 172 H CA 1.785 57.708 56.048 -0.209 0.000 1.342 172 H CB 0.039 29.696 29.762 -0.176 0.000 1.389 172 H HN 0.376 nan 8.280 nan 0.000 0.511 173 E N -0.017 119.861 120.200 -0.538 0.000 2.118 173 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 173 E C 2.524 178.870 176.600 -0.424 0.000 0.992 173 E CA 1.094 57.136 56.400 -0.597 0.000 0.804 173 E CB -0.398 28.813 29.700 -0.815 0.000 0.741 173 E HN 0.380 nan 8.360 nan 0.000 0.458 174 V N 1.131 120.850 119.914 -0.326 0.000 2.427 174 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 174 V C 2.411 178.389 176.094 -0.193 0.000 1.051 174 V CA 1.793 63.961 62.300 -0.221 0.000 1.048 174 V CB -0.417 31.311 31.823 -0.157 0.000 0.666 174 V HN 0.182 nan 8.190 nan 0.000 0.456 175 E N 0.662 120.738 120.200 -0.207 0.000 2.077 175 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 175 E C 2.025 178.488 176.600 -0.229 0.000 0.989 175 E CA 1.594 57.902 56.400 -0.154 0.000 0.800 175 E CB -0.383 29.245 29.700 -0.120 0.000 0.746 175 E HN 0.336 nan 8.360 nan 0.000 0.452 176 V N 0.753 120.446 119.914 -0.368 0.000 2.295 176 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 176 V C 2.507 178.432 176.094 -0.282 0.000 1.049 176 V CA 1.799 63.883 62.300 -0.359 0.000 1.024 176 V CB -0.528 31.041 31.823 -0.424 0.000 0.648 176 V HN 0.319 nan 8.190 nan 0.000 0.447 177 L N -0.004 121.063 121.223 -0.261 0.000 2.042 177 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 177 L C 2.727 179.542 176.870 -0.093 0.000 1.076 177 L CA 1.597 56.323 54.840 -0.189 0.000 0.749 177 L CB -0.781 41.168 42.059 -0.184 0.000 0.893 177 L HN 0.379 nan 8.230 nan 0.000 0.432 178 A N -0.644 122.133 122.820 -0.072 0.000 1.902 178 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 178 A C 2.260 179.852 177.584 0.013 0.000 1.181 178 A CA 1.934 53.989 52.037 0.029 0.000 0.623 178 A CB -0.590 18.438 19.000 0.046 0.000 0.818 178 A HN 0.489 nan 8.150 nan 0.000 0.443 179 Q N -0.508 119.194 119.800 -0.165 0.000 2.084 179 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 179 Q C 2.040 177.926 176.000 -0.189 0.000 0.978 179 Q CA 1.424 56.992 55.803 -0.390 0.000 0.844 179 Q CB -0.230 28.066 28.738 -0.737 0.000 0.898 179 Q HN 0.702 nan 8.270 nan 0.000 0.426 180 L N -0.429 120.717 121.223 -0.129 0.000 2.042 180 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 180 L C 2.447 179.349 176.870 0.052 0.000 1.076 180 L CA 1.312 56.121 54.840 -0.052 0.000 0.749 180 L CB -0.664 41.362 42.059 -0.055 0.000 0.893 180 L HN 0.345 nan 8.230 nan 0.000 0.432 181 Y N 0.719 120.972 120.300 -0.077 0.000 2.145 181 Y HA -0.230 4.319 4.550 -0.000 0.000 0.286 181 Y C 2.343 178.223 175.900 -0.034 0.000 1.145 181 Y CA 1.405 59.477 58.100 -0.047 0.000 1.148 181 Y CB -0.433 38.000 38.460 -0.045 0.000 0.981 181 Y HN 0.003 nan 8.280 nan 0.000 0.507 182 L N -1.267 119.906 121.223 -0.083 0.000 2.056 182 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 182 L C 2.298 179.105 176.870 -0.105 0.000 1.078 182 L CA 1.808 56.562 54.840 -0.144 0.000 0.749 182 L CB -0.935 41.113 42.059 -0.018 0.000 0.901 182 L HN 0.123 nan 8.230 nan 0.000 0.433 183 T N -1.197 113.319 114.554 -0.064 0.000 2.746 183 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 183 T C 1.919 176.591 174.700 -0.046 0.000 1.039 183 T CA 1.973 64.043 62.100 -0.049 0.000 1.142 183 T CB -0.378 68.460 68.868 -0.051 0.000 0.866 183 T HN 0.564 nan 8.240 nan 0.000 0.444 184 T N 0.708 115.239 114.554 -0.038 0.000 2.942 184 T HA 0.185 4.535 4.350 -0.000 0.000 0.265 184 T C 2.008 176.673 174.700 -0.060 0.000 1.062 184 T CA 0.282 62.369 62.100 -0.021 0.000 1.139 184 T CB -0.523 68.363 68.868 0.030 0.000 0.883 184 T HN 0.210 nan 8.240 nan 0.000 0.468 185 L N 0.736 121.871 121.223 -0.148 0.000 2.191 185 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 185 L C 3.124 179.921 176.870 -0.122 0.000 1.103 185 L CA 1.201 55.924 54.840 -0.195 0.000 0.769 185 L CB -0.662 41.166 42.059 -0.385 0.000 0.908 185 L HN 0.434 nan 8.230 nan 0.000 0.438 186 A N -0.315 122.447 122.820 -0.097 0.000 2.015 186 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 186 A C 1.935 179.492 177.584 -0.044 0.000 1.163 186 A CA 1.147 53.145 52.037 -0.065 0.000 0.646 186 A CB -0.204 18.766 19.000 -0.050 0.000 0.806 186 A HN 0.304 nan 8.150 nan 0.000 0.448 187 I N -1.669 118.877 120.570 -0.039 0.000 2.556 187 I HA 0.092 4.262 4.170 -0.000 0.000 0.251 187 I C 1.123 177.227 176.117 -0.021 0.000 1.105 187 I CA 1.282 62.567 61.300 -0.024 0.000 1.436 187 I CB -1.080 36.910 38.000 -0.016 0.000 1.139 187 I HN 0.237 nan 8.210 nan 0.000 0.438 188 T N 0.578 115.119 114.554 -0.022 0.000 2.933 188 T HA 0.402 4.752 4.350 -0.000 0.000 0.305 188 T C -1.829 172.861 174.700 -0.015 0.000 1.092 188 T CA -0.542 61.550 62.100 -0.013 0.000 1.008 188 T CB 1.576 70.444 68.868 -0.000 0.000 1.102 188 T HN 0.072 nan 8.240 nan 0.000 0.469 189 D N 4.215 124.609 120.400 -0.011 0.000 2.736 189 D HA 0.509 5.149 4.640 -0.000 0.000 0.243 189 D C -2.104 174.200 176.300 0.007 0.000 1.304 189 D CA -1.006 52.990 54.000 -0.006 0.000 0.934 189 D CB 1.874 42.659 40.800 -0.025 0.000 1.382 189 D HN 0.490 nan 8.370 nan 0.000 0.571 190 P HA 0.395 nan 4.420 nan 0.000 0.281 190 P C -0.551 176.782 177.300 0.056 0.000 1.264 190 P CA -0.617 62.510 63.100 0.045 0.000 0.824 190 P CB 1.073 32.803 31.700 0.049 0.000 1.092 191 V N 2.408 122.384 119.914 0.104 0.000 2.583 191 V HA 0.165 4.284 4.120 -0.000 0.000 0.287 191 V C -1.852 174.290 176.094 0.078 0.000 1.051 191 V CA -1.223 61.141 62.300 0.107 0.000 1.010 191 V CB 0.149 32.097 31.823 0.209 0.000 0.988 191 V HN 0.626 nan 8.190 nan 0.000 0.478 192 P HA 0.153 nan 4.420 nan 0.000 0.265 192 P C -0.677 176.642 177.300 0.030 0.000 1.187 192 P CA 0.308 63.429 63.100 0.034 0.000 0.766 192 P CB 0.363 32.080 31.700 0.028 0.000 0.820 193 V N 0.744 120.666 119.914 0.015 0.000 3.074 193 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 193 V C -0.412 175.681 176.094 -0.002 0.000 1.117 193 V CA -1.259 61.042 62.300 0.002 0.000 1.014 193 V CB 1.627 33.443 31.823 -0.012 0.000 1.057 193 V HN 0.217 nan 8.190 nan 0.000 0.438 194 L N 2.902 124.122 121.223 -0.005 0.000 2.371 194 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 194 L C 1.114 177.976 176.870 -0.013 0.000 1.124 194 L CA 0.054 54.890 54.840 -0.007 0.000 0.816 194 L CB 1.616 43.675 42.059 -0.001 0.000 1.129 194 L HN 1.079 nan 8.230 nan 0.000 0.448 195 S N 0.352 116.043 115.700 -0.016 0.000 2.589 195 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 195 S C 0.608 175.195 174.600 -0.021 0.000 1.342 195 S CA -0.634 57.555 58.200 -0.018 0.000 1.005 195 S CB 0.906 64.095 63.200 -0.018 0.000 0.909 195 S HN 0.606 nan 8.310 nan 0.000 0.555 196 D N 0.765 121.153 120.400 -0.020 0.000 2.144 196 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 196 D C 1.875 178.160 176.300 -0.025 0.000 0.984 196 D CA 1.733 55.721 54.000 -0.021 0.000 0.834 196 D CB -0.427 40.362 40.800 -0.017 0.000 0.955 196 D HN 0.919 nan 8.370 nan 0.000 0.465 197 E N 0.786 120.971 120.200 -0.025 0.000 2.051 197 E HA -0.261 4.088 4.350 -0.000 0.000 0.192 197 E C 1.861 178.437 176.600 -0.040 0.000 0.991 197 E CA 1.327 57.709 56.400 -0.030 0.000 0.799 197 E CB 0.001 29.685 29.700 -0.026 0.000 0.748 197 E HN 0.016 nan 8.360 nan 0.000 0.449 198 E N 0.611 120.786 120.200 -0.041 0.000 2.106 198 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 198 E C 1.980 178.541 176.600 -0.065 0.000 0.984 198 E CA 1.199 57.566 56.400 -0.056 0.000 0.806 198 E CB -0.176 29.494 29.700 -0.050 0.000 0.750 198 E HN 0.394 nan 8.360 nan 0.000 0.458 199 I N 0.846 121.388 120.570 -0.047 0.000 2.361 199 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 199 I C 2.266 178.342 176.117 -0.070 0.000 1.133 199 I CA 1.244 62.514 61.300 -0.051 0.000 1.413 199 I CB -1.603 36.382 38.000 -0.026 0.000 1.073 199 I HN 0.178 nan 8.210 nan 0.000 0.424 200 A N 0.786 123.573 122.820 -0.055 0.000 1.908 200 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 200 A C 2.546 180.088 177.584 -0.071 0.000 1.181 200 A CA 1.833 53.839 52.037 -0.051 0.000 0.627 200 A CB -0.926 18.053 19.000 -0.036 0.000 0.818 200 A HN 0.244 nan 8.150 nan 0.000 0.445 201 V N -0.421 119.443 119.914 -0.083 0.000 2.295 201 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 201 V C 2.564 178.564 176.094 -0.157 0.000 1.049 201 V CA 2.011 64.251 62.300 -0.101 0.000 1.024 201 V CB -0.833 30.930 31.823 -0.100 0.000 0.648 201 V HN 0.374 nan 8.190 nan 0.000 0.447 202 V N -0.396 119.389 119.914 -0.216 0.000 2.343 202 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 202 V C 2.329 178.124 176.094 -0.497 0.000 1.051 202 V CA 1.876 63.935 62.300 -0.401 0.000 1.036 202 V CB -0.511 31.080 31.823 -0.386 0.000 0.654 202 V HN 0.433 nan 8.190 nan 0.000 0.451 203 L N -0.335 120.724 121.223 -0.274 0.000 2.042 203 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 203 L C 2.623 179.465 176.870 -0.046 0.000 1.076 203 L CA 1.924 56.686 54.840 -0.129 0.000 0.749 203 L CB -0.430 41.606 42.059 -0.038 0.000 0.893 203 L HN 0.375 nan 8.230 nan 0.000 0.432 204 E N 0.373 120.539 120.200 -0.057 0.000 2.051 204 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 204 E C 2.147 178.750 176.600 0.006 0.000 0.991 204 E CA 1.408 57.800 56.400 -0.015 0.000 0.799 204 E CB 0.085 29.770 29.700 -0.025 0.000 0.748 204 E HN 0.229 nan 8.360 nan 0.000 0.449 205 K N -0.536 119.839 120.400 -0.042 0.000 2.103 205 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 205 K C 0.488 177.194 176.600 0.176 0.000 1.048 205 K CA 0.412 56.708 56.287 0.015 0.000 0.930 205 K CB -0.205 32.266 32.500 -0.048 0.000 0.716 205 K HN 0.053 nan 8.250 nan 0.000 0.444 206 F N 0.000 119.976 119.950 0.043 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.033 58.000 0.055 0.000 1.383 206 F CB 0.000 39.052 39.000 0.087 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574