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 2x06_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILKPENEKKL IIDVLKKFGV PEEDAKITAD VFVDADLKGF TSHGIGRFPQ DATA SEQUENCE YITALKLGNI NPKPDIKIVK ESPATAVIDG DLGLGQVVGK KAXELAIKKA DATA SEQUENCE KNVGVGVVAT RNANHFGIAG YYSELAXNQD XIGITITNTE PAXAPFGGKE DATA SEQUENCE KILGTNPIAI AFKGNKYKFS LDXATASIAR GKILEALRKK IKIPEGCAVD DATA SEQUENCE KDGKPTTDPA KALEGCILPF GGPKGYGLAL AIEXLSAIGG AEVGTKVKGT DATA SEQUENCE ANPEERCTKG DLFIAINPEF FXGKEEFKRK VDELLDEIKN SEPAEGFEIL DATA SEQUENCE IPGEIEERNK XKRKDGFEID KNLYNQLKEI CNELGLNIED YIE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.002 176.117 -0.191 0.000 1.063 2 I CA 0.000 61.217 61.300 -0.139 0.000 1.566 2 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 3 L N 6.933 127.923 121.223 -0.388 0.000 2.307 3 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 3 L C -0.218 176.340 176.870 -0.520 0.000 1.023 3 L CA -0.087 54.484 54.840 -0.448 0.000 0.810 3 L CB 1.157 42.868 42.059 -0.581 0.000 1.231 3 L HN 0.450 nan 8.230 nan 0.000 0.423 4 K N 6.073 126.335 120.400 -0.230 0.000 2.110 4 K HA 0.385 4.705 4.320 -0.000 0.000 0.263 4 K C -1.855 174.737 176.600 -0.012 0.000 0.975 4 K CA -1.584 54.642 56.287 -0.102 0.000 0.895 4 K CB 1.273 33.751 32.500 -0.038 0.000 1.060 4 K HN 0.365 nan 8.250 nan 0.000 0.448 5 P HA -0.220 nan 4.420 nan 0.000 0.215 5 P C 0.332 177.679 177.300 0.079 0.000 1.157 5 P CA 1.538 64.734 63.100 0.161 0.000 0.874 5 P CB 0.267 32.054 31.700 0.145 0.000 0.790 6 E N -0.867 119.364 120.200 0.053 0.000 2.153 6 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 6 E C 1.793 178.418 176.600 0.042 0.000 0.988 6 E CA 1.006 57.430 56.400 0.040 0.000 0.811 6 E CB -1.016 28.703 29.700 0.032 0.000 0.746 6 E HN 0.283 nan 8.360 nan 0.000 0.466 7 N N 0.855 119.581 118.700 0.044 0.000 2.171 7 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 7 N C 1.743 177.283 175.510 0.051 0.000 1.021 7 N CA 1.153 54.251 53.050 0.081 0.000 0.854 7 N CB -0.223 38.306 38.487 0.070 0.000 0.994 7 N HN 0.370 nan 8.380 nan 0.000 0.426 8 E N 1.436 121.635 120.200 -0.002 0.000 2.070 8 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 8 E C 1.879 178.405 176.600 -0.123 0.000 1.004 8 E CA 1.303 57.663 56.400 -0.066 0.000 0.805 8 E CB 0.036 29.747 29.700 0.018 0.000 0.744 8 E HN 0.233 nan 8.360 nan 0.000 0.451 9 K N 0.399 120.768 120.400 -0.052 0.000 2.057 9 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 9 K C 2.264 178.817 176.600 -0.077 0.000 1.049 9 K CA 1.610 57.858 56.287 -0.066 0.000 0.931 9 K CB -0.057 32.437 32.500 -0.010 0.000 0.714 9 K HN -0.120 nan 8.250 nan 0.000 0.440 10 K N 1.218 121.610 120.400 -0.013 0.000 2.026 10 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 10 K C 1.977 178.544 176.600 -0.055 0.000 1.048 10 K CA 1.250 57.565 56.287 0.047 0.000 0.929 10 K CB -0.677 31.923 32.500 0.166 0.000 0.713 10 K HN 0.206 nan 8.250 nan 0.000 0.439 11 L N 0.767 121.837 121.223 -0.256 0.000 2.012 11 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 11 L C 2.049 178.628 176.870 -0.485 0.000 1.073 11 L CA 1.739 56.124 54.840 -0.758 0.000 0.748 11 L CB -0.671 40.898 42.059 -0.817 0.000 0.891 11 L HN 0.281 nan 8.230 nan 0.000 0.431 12 I N -0.646 119.633 120.570 -0.485 0.000 2.179 12 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 12 I C 2.499 178.477 176.117 -0.232 0.000 1.088 12 I CA 1.671 62.613 61.300 -0.597 0.000 1.357 12 I CB -0.325 37.177 38.000 -0.830 0.000 1.051 12 I HN 0.252 nan 8.210 nan 0.000 0.409 13 I N 0.666 121.147 120.570 -0.148 0.000 2.194 13 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 13 I C 2.033 178.156 176.117 0.010 0.000 1.093 13 I CA 1.478 62.758 61.300 -0.034 0.000 1.355 13 I CB -0.503 37.491 38.000 -0.010 0.000 1.046 13 I HN 0.266 nan 8.210 nan 0.000 0.413 14 D N 0.251 120.642 120.400 -0.016 0.000 2.117 14 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 14 D C 2.352 178.690 176.300 0.062 0.000 0.982 14 D CA 0.997 55.017 54.000 0.033 0.000 0.828 14 D CB -0.261 40.574 40.800 0.059 0.000 0.967 14 D HN 0.115 nan 8.370 nan 0.000 0.464 15 V N 1.139 121.093 119.914 0.065 0.000 2.237 15 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 15 V C 2.653 178.936 176.094 0.315 0.000 1.046 15 V CA 1.202 63.625 62.300 0.205 0.000 1.007 15 V CB -0.570 31.434 31.823 0.301 0.000 0.638 15 V HN 0.204 nan 8.190 nan 0.000 0.445 16 L N -0.516 120.880 121.223 0.287 0.000 2.127 16 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 16 L C 2.541 179.555 176.870 0.241 0.000 1.089 16 L CA 1.710 56.723 54.840 0.288 0.000 0.757 16 L CB -0.709 41.485 42.059 0.224 0.000 0.899 16 L HN 0.328 nan 8.230 nan 0.000 0.434 17 K N -0.192 120.303 120.400 0.158 0.000 2.148 17 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 17 K C 2.070 178.722 176.600 0.086 0.000 1.050 17 K CA 0.744 57.097 56.287 0.110 0.000 0.942 17 K CB 0.054 32.598 32.500 0.074 0.000 0.724 17 K HN 0.125 nan 8.250 nan 0.000 0.446 18 K N 0.023 120.468 120.400 0.075 0.000 2.283 18 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 18 K C 1.313 177.796 176.600 -0.194 0.000 1.048 18 K CA 1.136 57.381 56.287 -0.069 0.000 0.948 18 K CB -0.032 32.392 32.500 -0.128 0.000 0.742 18 K HN 0.159 nan 8.250 nan 0.000 0.458 19 F N -0.022 119.948 119.950 0.033 0.000 2.693 19 F HA 0.165 4.692 4.527 -0.000 0.000 0.303 19 F C 1.310 177.132 175.800 0.036 0.000 1.097 19 F CA 0.388 58.407 58.000 0.031 0.000 1.330 19 F CB 0.480 39.499 39.000 0.032 0.000 1.067 19 F HN 0.187 nan 8.300 nan 0.000 0.565 20 G N 0.199 109.086 108.800 0.146 0.000 2.157 20 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 20 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 20 G C -0.046 174.922 174.900 0.113 0.000 0.982 20 G CA -0.041 45.120 45.100 0.103 0.000 0.650 20 G HN 0.080 nan 8.290 nan 0.000 0.527 21 V N 2.283 122.282 119.914 0.143 0.000 2.439 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.271 21 V C -1.282 174.870 176.094 0.098 0.000 1.040 21 V CA -1.230 61.145 62.300 0.126 0.000 1.002 21 V CB 0.949 32.864 31.823 0.153 0.000 1.000 21 V HN 0.168 nan 8.190 nan 0.000 0.477 22 P HA 0.012 nan 4.420 nan 0.000 0.265 22 P C 0.960 178.299 177.300 0.064 0.000 1.187 22 P CA 0.116 63.255 63.100 0.064 0.000 0.766 22 P CB 0.675 32.409 31.700 0.057 0.000 0.820 23 E N 2.183 122.415 120.200 0.054 0.000 2.114 23 E HA -0.321 4.029 4.350 -0.000 0.000 0.199 23 E C 1.378 178.009 176.600 0.050 0.000 1.008 23 E CA 1.449 57.879 56.400 0.051 0.000 0.810 23 E CB -0.007 29.718 29.700 0.042 0.000 0.739 23 E HN 0.376 nan 8.360 nan 0.000 0.456 24 E N 0.671 120.900 120.200 0.048 0.000 2.051 24 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 24 E C 1.831 178.465 176.600 0.057 0.000 0.991 24 E CA 1.278 57.707 56.400 0.048 0.000 0.799 24 E CB -0.333 29.392 29.700 0.043 0.000 0.748 24 E HN 0.372 nan 8.360 nan 0.000 0.449 25 D N 0.618 121.057 120.400 0.065 0.000 2.123 25 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 25 D C 1.807 178.159 176.300 0.087 0.000 0.992 25 D CA 1.615 55.663 54.000 0.079 0.000 0.833 25 D CB -0.365 40.488 40.800 0.088 0.000 0.954 25 D HN 0.187 nan 8.370 nan 0.000 0.455 26 A N 0.952 123.821 122.820 0.083 0.000 1.902 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 26 A C 2.049 179.663 177.584 0.051 0.000 1.181 26 A CA 1.592 53.676 52.037 0.078 0.000 0.623 26 A CB -0.405 18.639 19.000 0.073 0.000 0.818 26 A HN 0.143 nan 8.150 nan 0.000 0.443 27 K N -0.422 120.004 120.400 0.044 0.000 2.020 27 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 27 K C 1.843 178.464 176.600 0.035 0.000 1.050 27 K CA 1.797 58.105 56.287 0.034 0.000 0.929 27 K CB -0.500 32.023 32.500 0.038 0.000 0.714 27 K HN 0.529 nan 8.250 nan 0.000 0.443 28 I N 1.008 121.607 120.570 0.047 0.000 2.118 28 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 28 I C 2.311 178.419 176.117 -0.015 0.000 1.070 28 I CA 1.590 62.914 61.300 0.040 0.000 1.327 28 I CB -0.620 37.421 38.000 0.068 0.000 1.034 28 I HN 0.254 nan 8.210 nan 0.000 0.405 29 T N 0.655 115.235 114.554 0.043 0.000 2.720 29 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 29 T C 2.025 176.801 174.700 0.127 0.000 1.037 29 T CA 1.496 63.652 62.100 0.092 0.000 1.144 29 T CB -0.411 68.575 68.868 0.196 0.000 0.864 29 T HN 0.508 nan 8.240 nan 0.000 0.444 30 A N 1.876 124.731 122.820 0.059 0.000 1.933 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 30 A C 2.115 179.713 177.584 0.023 0.000 1.175 30 A CA 1.609 53.655 52.037 0.015 0.000 0.628 30 A CB -0.611 18.352 19.000 -0.062 0.000 0.814 30 A HN 0.326 nan 8.150 nan 0.000 0.444 31 D N -0.330 120.058 120.400 -0.019 0.000 2.178 31 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 31 D C 1.953 178.166 176.300 -0.145 0.000 0.980 31 D CA 1.386 55.369 54.000 -0.027 0.000 0.842 31 D CB -0.135 40.688 40.800 0.039 0.000 0.948 31 D HN 0.267 nan 8.370 nan 0.000 0.472 32 V N 0.085 119.791 119.914 -0.347 0.000 2.649 32 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 32 V C 2.007 177.926 176.094 -0.292 0.000 1.054 32 V CA 0.775 62.721 62.300 -0.589 0.000 1.073 32 V CB -0.495 30.815 31.823 -0.855 0.000 0.699 32 V HN 0.052 nan 8.190 nan 0.000 0.463 33 F N 0.082 119.920 119.950 -0.188 0.000 2.113 33 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 33 F C 2.367 178.118 175.800 -0.081 0.000 1.103 33 F CA 1.770 59.698 58.000 -0.119 0.000 1.248 33 F CB -0.545 38.341 39.000 -0.189 0.000 0.999 33 F HN -0.088 nan 8.300 nan 0.000 0.475 34 V N -0.063 119.919 119.914 0.113 0.000 2.287 34 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 34 V C 2.007 178.102 176.094 0.001 0.000 1.053 34 V CA 2.296 64.632 62.300 0.061 0.000 1.027 34 V CB -0.579 31.279 31.823 0.058 0.000 0.646 34 V HN 0.259 nan 8.190 nan 0.000 0.447 35 D N -0.063 120.338 120.400 0.001 0.000 2.116 35 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 35 D C 2.153 178.448 176.300 -0.009 0.000 0.998 35 D CA 1.701 55.705 54.000 0.007 0.000 0.836 35 D CB -0.254 40.592 40.800 0.078 0.000 0.951 35 D HN 0.391 nan 8.370 nan 0.000 0.449 36 A N 0.512 123.346 122.820 0.024 0.000 1.873 36 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 36 A C 2.073 179.645 177.584 -0.020 0.000 1.193 36 A CA 2.181 54.284 52.037 0.110 0.000 0.629 36 A CB -0.833 18.244 19.000 0.130 0.000 0.826 36 A HN 0.226 nan 8.150 nan 0.000 0.447 37 D N -0.183 120.155 120.400 -0.103 0.000 2.097 37 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 37 D C 2.069 178.039 176.300 -0.549 0.000 0.989 37 D CA 1.228 55.012 54.000 -0.360 0.000 0.827 37 D CB -0.305 40.227 40.800 -0.447 0.000 0.966 37 D HN 0.450 nan 8.370 nan 0.000 0.456 38 L N 0.560 121.548 121.223 -0.390 0.000 2.079 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 38 L C 2.280 178.972 176.870 -0.297 0.000 1.081 38 L CA 1.183 55.840 54.840 -0.306 0.000 0.752 38 L CB -0.319 41.650 42.059 -0.150 0.000 0.896 38 L HN -0.054 nan 8.230 nan 0.000 0.433 39 K N -0.297 119.904 120.400 -0.330 0.000 2.432 39 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 39 K C 1.271 177.488 176.600 -0.639 0.000 1.038 39 K CA 0.624 56.611 56.287 -0.500 0.000 0.986 39 K CB 0.136 32.246 32.500 -0.649 0.000 0.782 39 K HN 0.462 nan 8.250 nan 0.000 0.485 40 G N 0.938 109.465 108.800 -0.455 0.000 2.157 40 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 40 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 40 G C -0.099 174.701 174.900 -0.166 0.000 0.982 40 G CA -0.442 44.471 45.100 -0.312 0.000 0.650 40 G HN 0.180 nan 8.290 nan 0.000 0.527 41 F N 2.740 122.675 119.950 -0.026 0.000 2.659 41 F HA 0.367 4.894 4.527 -0.000 0.000 0.360 41 F C 1.971 177.811 175.800 0.066 0.000 1.218 41 F CA 0.283 58.312 58.000 0.047 0.000 1.317 41 F CB -0.366 38.681 39.000 0.078 0.000 1.697 41 F HN 0.017 nan 8.300 nan 0.000 0.637 42 T N -1.153 113.509 114.554 0.179 0.000 2.833 42 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 42 T C 2.290 177.061 174.700 0.118 0.000 1.054 42 T CA 1.749 63.916 62.100 0.113 0.000 1.135 42 T CB -0.115 68.798 68.868 0.076 0.000 0.869 42 T HN 0.544 nan 8.240 nan 0.000 0.466 43 S N 1.051 116.800 115.700 0.083 0.000 2.507 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 43 S C 1.384 175.865 174.600 -0.198 0.000 0.988 43 S CA 0.695 58.853 58.200 -0.070 0.000 0.944 43 S CB -0.470 62.633 63.200 -0.160 0.000 0.762 43 S HN 0.647 nan 8.310 nan 0.000 0.526 44 H N -0.022 119.145 119.070 0.161 0.000 2.672 44 H HA 0.380 4.936 4.556 -0.000 0.000 0.277 44 H C 1.297 176.702 175.328 0.128 0.000 1.074 44 H CA 0.221 56.370 56.048 0.169 0.000 1.173 44 H CB 0.289 30.141 29.762 0.149 0.000 1.558 44 H HN 0.514 nan 8.280 nan 0.000 0.539 45 G N 0.725 109.681 108.800 0.260 0.000 2.630 45 G HA2 0.138 4.098 3.960 -0.000 0.000 0.223 45 G HA3 0.138 4.098 3.960 -0.000 0.000 0.223 45 G C 1.081 176.261 174.900 0.467 0.000 1.434 45 G CA -0.395 44.887 45.100 0.303 0.000 1.057 45 G HN 0.152 nan 8.290 nan 0.000 0.570 46 I N 0.949 121.716 120.570 0.330 0.000 2.423 46 I HA -0.058 4.112 4.170 -0.000 0.000 0.254 46 I C 2.597 178.832 176.117 0.197 0.000 1.151 46 I CA 1.807 63.202 61.300 0.159 0.000 1.421 46 I CB -0.560 37.484 38.000 0.073 0.000 1.079 46 I HN 0.388 nan 8.210 nan 0.000 0.431 47 G N -0.191 108.733 108.800 0.207 0.000 2.479 47 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 47 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 47 G C 1.897 176.905 174.900 0.180 0.000 1.115 47 G CA 0.747 45.946 45.100 0.165 0.000 0.757 47 G HN 0.437 nan 8.290 nan 0.000 0.560 48 R N -1.187 119.474 120.500 0.268 0.000 2.334 48 R HA 0.221 4.561 4.340 -0.000 0.000 0.216 48 R C 1.735 178.279 176.300 0.407 0.000 0.905 48 R CA -0.369 55.911 56.100 0.301 0.000 1.064 48 R CB -0.183 30.310 30.300 0.322 0.000 1.046 48 R HN 0.279 nan 8.270 nan 0.000 0.508 49 F N 2.246 122.263 119.950 0.111 0.000 2.171 49 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 49 F C -1.235 174.570 175.800 0.008 0.000 1.090 49 F CA 0.514 58.448 58.000 -0.111 0.000 1.293 49 F CB -0.623 38.117 39.000 -0.434 0.000 1.013 49 F HN 0.008 nan 8.300 nan 0.000 0.486 50 P HA -0.216 nan 4.420 nan 0.000 0.216 50 P C 1.356 178.591 177.300 -0.108 0.000 1.150 50 P CA 2.012 65.031 63.100 -0.135 0.000 0.843 50 P CB -0.150 31.532 31.700 -0.031 0.000 0.787 51 Q N -2.329 117.480 119.800 0.016 0.000 2.224 51 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 51 Q C 1.890 177.885 176.000 -0.009 0.000 0.970 51 Q CA 1.145 56.953 55.803 0.009 0.000 0.865 51 Q CB -0.613 28.145 28.738 0.033 0.000 0.922 51 Q HN 0.326 nan 8.270 nan 0.000 0.445 52 Y N 0.030 120.241 120.300 -0.149 0.000 2.224 52 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 52 Y C 1.941 177.627 175.900 -0.357 0.000 1.146 52 Y CA 0.672 58.664 58.100 -0.179 0.000 1.182 52 Y CB -0.112 38.284 38.460 -0.107 0.000 0.983 52 Y HN 0.147 nan 8.280 nan 0.000 0.524 53 I N -0.509 119.851 120.570 -0.349 0.000 2.179 53 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 53 I C 2.265 178.194 176.117 -0.313 0.000 1.088 53 I CA 1.538 62.546 61.300 -0.486 0.000 1.357 53 I CB -1.702 36.028 38.000 -0.450 0.000 1.051 53 I HN 0.164 nan 8.210 nan 0.000 0.409 54 T N 1.563 116.004 114.554 -0.188 0.000 2.597 54 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 54 T C 2.009 176.633 174.700 -0.125 0.000 1.053 54 T CA 2.152 64.180 62.100 -0.120 0.000 1.165 54 T CB -0.623 68.193 68.868 -0.087 0.000 0.863 54 T HN 0.460 nan 8.240 nan 0.000 0.427 55 A N 0.778 123.510 122.820 -0.146 0.000 1.940 55 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 55 A C 2.351 179.859 177.584 -0.127 0.000 1.176 55 A CA 1.346 53.301 52.037 -0.136 0.000 0.631 55 A CB -0.872 18.021 19.000 -0.179 0.000 0.814 55 A HN 0.481 nan 8.150 nan 0.000 0.446 56 L N -0.791 120.318 121.223 -0.189 0.000 2.056 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 56 L C 2.551 179.384 176.870 -0.062 0.000 1.078 56 L CA 1.699 56.435 54.840 -0.174 0.000 0.749 56 L CB -0.291 41.513 42.059 -0.424 0.000 0.901 56 L HN 0.334 nan 8.230 nan 0.000 0.433 57 K N -0.037 120.323 120.400 -0.067 0.000 2.097 57 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 57 K C 1.871 178.483 176.600 0.020 0.000 1.050 57 K CA 1.112 57.424 56.287 0.043 0.000 0.938 57 K CB -0.161 32.366 32.500 0.045 0.000 0.718 57 K HN 0.264 nan 8.250 nan 0.000 0.442 58 L N -0.068 121.145 121.223 -0.016 0.000 2.552 58 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 58 L C 1.154 178.018 176.870 -0.009 0.000 1.146 58 L CA 0.451 55.283 54.840 -0.014 0.000 0.858 58 L CB -0.335 41.707 42.059 -0.029 0.000 0.969 58 L HN 0.487 nan 8.230 nan 0.000 0.451 59 G N 0.178 108.974 108.800 -0.006 0.000 2.148 59 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 59 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 59 G C 0.723 175.616 174.900 -0.011 0.000 0.981 59 G CA 0.465 45.566 45.100 0.002 0.000 0.670 59 G HN 0.376 nan 8.290 nan 0.000 0.528 60 N N -0.204 118.478 118.700 -0.031 0.000 2.467 60 N HA 0.162 4.902 4.740 -0.000 0.000 0.184 60 N C 0.759 176.242 175.510 -0.046 0.000 1.106 60 N CA 0.629 53.655 53.050 -0.040 0.000 0.892 60 N CB 0.208 38.662 38.487 -0.056 0.000 0.969 60 N HN 0.574 nan 8.380 nan 0.000 0.454 61 I N 0.905 121.449 120.570 -0.044 0.000 2.436 61 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 61 I C -0.342 175.781 176.117 0.010 0.000 1.010 61 I CA -0.867 60.418 61.300 -0.026 0.000 1.098 61 I CB 1.713 39.685 38.000 -0.047 0.000 1.266 61 I HN -0.202 nan 8.210 nan 0.000 0.434 62 N N 8.671 127.387 118.700 0.028 0.000 2.439 62 N HA 0.309 5.049 4.740 -0.000 0.000 0.249 62 N C -2.000 173.548 175.510 0.065 0.000 1.003 62 N CA -2.274 50.802 53.050 0.043 0.000 0.942 62 N CB 1.641 40.149 38.487 0.036 0.000 1.115 62 N HN 0.209 nan 8.380 nan 0.000 0.505 63 P HA -0.031 nan 4.420 nan 0.000 0.218 63 P C -0.612 176.740 177.300 0.086 0.000 1.149 63 P CA 1.347 64.508 63.100 0.102 0.000 0.817 63 P CB 0.311 32.086 31.700 0.126 0.000 0.785 64 K N -0.352 120.089 120.400 0.069 0.000 2.954 64 K HA 0.257 4.577 4.320 -0.000 0.000 0.171 64 K C -2.566 174.062 176.600 0.047 0.000 1.079 64 K CA -1.574 54.747 56.287 0.057 0.000 0.908 64 K CB 0.984 33.514 32.500 0.051 0.000 1.142 64 K HN 0.114 nan 8.250 nan 0.000 0.613 65 P HA -0.002 nan 4.420 nan 0.000 0.276 65 P C -0.670 176.651 177.300 0.035 0.000 1.230 65 P CA -0.172 62.952 63.100 0.040 0.000 0.776 65 P CB 0.879 32.606 31.700 0.044 0.000 0.888 66 D N 3.341 123.758 120.400 0.028 0.000 2.470 66 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 66 D C 0.013 176.327 176.300 0.023 0.000 1.196 66 D CA -0.247 53.768 54.000 0.024 0.000 0.979 66 D CB -0.874 39.938 40.800 0.021 0.000 1.059 66 D HN 0.228 nan 8.370 nan 0.000 0.515 67 I N 3.450 124.035 120.570 0.025 0.000 2.421 67 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 67 I C 0.697 176.825 176.117 0.019 0.000 1.089 67 I CA -0.077 61.237 61.300 0.023 0.000 1.354 67 I CB 0.401 38.416 38.000 0.025 0.000 1.413 67 I HN -0.012 nan 8.210 nan 0.000 0.513 68 K N 6.604 127.015 120.400 0.018 0.000 2.182 68 K HA 0.536 4.856 4.320 -0.000 0.000 0.262 68 K C -0.466 176.143 176.600 0.015 0.000 0.957 68 K CA -0.440 55.856 56.287 0.015 0.000 0.842 68 K CB 1.834 34.342 32.500 0.014 0.000 1.099 68 K HN 0.473 nan 8.250 nan 0.000 0.438 69 I N 4.418 124.995 120.570 0.012 0.000 2.329 69 I HA -0.047 4.123 4.170 -0.000 0.000 0.295 69 I C 1.017 177.140 176.117 0.012 0.000 1.109 69 I CA -0.131 61.176 61.300 0.012 0.000 1.297 69 I CB 0.532 38.538 38.000 0.010 0.000 1.433 69 I HN 0.514 nan 8.210 nan 0.000 0.509 70 V N 5.677 125.598 119.914 0.013 0.000 2.407 70 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 70 V C 1.100 177.200 176.094 0.009 0.000 1.041 70 V CA 1.491 63.797 62.300 0.011 0.000 1.040 70 V CB -0.382 31.447 31.823 0.011 0.000 0.671 70 V HN 0.627 nan 8.190 nan 0.000 0.455 71 K N -0.210 120.196 120.400 0.010 0.000 2.435 71 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 71 K C -0.981 175.624 176.600 0.009 0.000 0.954 71 K CA -0.508 55.785 56.287 0.009 0.000 0.820 71 K CB 2.787 35.292 32.500 0.009 0.000 1.292 71 K HN 0.269 nan 8.250 nan 0.000 0.436 72 E N 1.070 121.274 120.200 0.006 0.000 2.381 72 E HA 0.251 4.601 4.350 -0.000 0.000 0.286 72 E C -1.796 174.805 176.600 0.002 0.000 0.960 72 E CA -0.448 55.955 56.400 0.005 0.000 0.793 72 E CB 1.536 31.239 29.700 0.005 0.000 1.225 72 E HN 0.651 nan 8.360 nan 0.000 0.420 73 S N 2.138 117.838 115.700 -0.000 0.000 2.732 73 S HA 0.581 5.051 4.470 -0.000 0.000 0.293 73 S C -2.300 172.295 174.600 -0.009 0.000 1.159 73 S CA -1.214 56.984 58.200 -0.004 0.000 0.847 73 S CB 1.507 64.704 63.200 -0.005 0.000 1.169 73 S HN 0.374 nan 8.310 nan 0.000 0.501 74 P HA 0.084 nan 4.420 nan 0.000 0.222 74 P C 0.721 178.002 177.300 -0.031 0.000 1.142 74 P CA 1.715 64.803 63.100 -0.019 0.000 0.788 74 P CB -0.055 31.632 31.700 -0.021 0.000 0.767 75 A N -2.461 120.342 122.820 -0.028 0.000 2.474 75 A HA 0.309 4.629 4.320 -0.000 0.000 0.221 75 A C 0.806 178.379 177.584 -0.017 0.000 1.298 75 A CA 0.621 52.637 52.037 -0.036 0.000 1.008 75 A CB 0.091 19.064 19.000 -0.046 0.000 1.217 75 A HN 0.268 nan 8.150 nan 0.000 0.553 76 T N -3.433 111.116 114.554 -0.007 0.000 2.865 76 T HA 0.833 5.183 4.350 -0.000 0.000 0.294 76 T C -0.652 174.054 174.700 0.010 0.000 1.119 76 T CA -0.227 61.876 62.100 0.005 0.000 1.007 76 T CB 1.763 70.634 68.868 0.005 0.000 1.225 76 T HN 1.638 nan 8.240 nan 0.000 0.515 77 A N 0.417 123.249 122.820 0.020 0.000 2.590 77 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 77 A C -1.585 176.018 177.584 0.032 0.000 1.050 77 A CA -0.780 51.270 52.037 0.022 0.000 0.697 77 A CB 1.287 20.299 19.000 0.020 0.000 1.277 77 A HN 1.139 nan 8.150 nan 0.000 0.411 78 V N 2.458 122.388 119.914 0.027 0.000 2.409 78 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 78 V C -0.391 175.721 176.094 0.029 0.000 1.020 78 V CA -0.191 62.127 62.300 0.031 0.000 0.848 78 V CB 1.303 33.139 31.823 0.021 0.000 0.990 78 V HN 0.687 nan 8.190 nan 0.000 0.430 79 I N 4.112 124.706 120.570 0.039 0.000 2.378 79 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 79 I C -0.291 175.846 176.117 0.033 0.000 0.992 79 I CA -0.273 61.047 61.300 0.032 0.000 1.154 79 I CB 1.718 39.737 38.000 0.031 0.000 1.315 79 I HN 0.596 nan 8.210 nan 0.000 0.448 80 D N 4.921 125.335 120.400 0.024 0.000 2.232 80 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 80 D C 0.753 177.067 176.300 0.023 0.000 1.093 80 D CA -0.347 53.665 54.000 0.021 0.000 0.845 80 D CB 2.198 43.007 40.800 0.015 0.000 1.124 80 D HN 0.748 nan 8.370 nan 0.000 0.467 81 G N 2.592 111.407 108.800 0.025 0.000 2.985 81 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 81 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 81 G C 0.789 175.705 174.900 0.027 0.000 1.165 81 G CA -0.021 45.096 45.100 0.029 0.000 0.776 81 G HN 0.705 nan 8.290 nan 0.000 0.541 82 D N -0.330 120.082 120.400 0.021 0.000 2.792 82 D HA -0.236 4.404 4.640 -0.000 0.000 0.231 82 D C 1.317 177.629 176.300 0.020 0.000 1.160 82 D CA 0.949 54.960 54.000 0.020 0.000 0.697 82 D CB -1.352 39.462 40.800 0.023 0.000 1.070 82 D HN 0.422 nan 8.370 nan 0.000 0.426 83 L N -3.921 117.311 121.223 0.016 0.000 4.696 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.425 83 L C 1.383 178.266 176.870 0.022 0.000 1.115 83 L CA 0.593 55.440 54.840 0.012 0.000 0.996 83 L CB -1.754 40.308 42.059 0.005 0.000 2.077 83 L HN 0.446 nan 8.230 nan 0.000 0.792 84 G N 0.261 109.083 108.800 0.037 0.000 2.699 84 G HA2 0.353 4.313 3.960 -0.000 0.000 0.246 84 G HA3 0.353 4.313 3.960 -0.000 0.000 0.246 84 G C 0.172 175.117 174.900 0.075 0.000 1.219 84 G CA -0.583 44.552 45.100 0.057 0.000 0.866 84 G HN 0.130 nan 8.290 nan 0.000 0.572 85 L N 0.693 121.983 121.223 0.112 0.000 2.559 85 L HA 0.044 4.384 4.340 -0.000 0.000 0.282 85 L C 2.076 179.043 176.870 0.163 0.000 1.232 85 L CA 0.466 55.408 54.840 0.170 0.000 0.885 85 L CB 0.387 42.582 42.059 0.228 0.000 1.131 85 L HN 0.728 nan 8.230 nan 0.000 0.498 86 G N 1.298 110.213 108.800 0.192 0.000 2.402 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 86 G C 1.274 176.322 174.900 0.247 0.000 1.162 86 G CA 0.339 45.560 45.100 0.202 0.000 0.777 86 G HN 0.712 nan 8.290 nan 0.000 0.539 87 Q N 0.123 120.080 119.800 0.261 0.000 2.152 87 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 87 Q C 2.720 178.841 176.000 0.201 0.000 0.985 87 Q CA 1.516 57.465 55.803 0.243 0.000 0.863 87 Q CB -0.575 28.227 28.738 0.106 0.000 0.904 87 Q HN 0.404 nan 8.270 nan 0.000 0.422 88 V N -0.752 119.255 119.914 0.156 0.000 2.407 88 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 88 V C 2.056 178.198 176.094 0.080 0.000 1.041 88 V CA 1.112 63.481 62.300 0.115 0.000 1.040 88 V CB -0.386 31.501 31.823 0.107 0.000 0.671 88 V HN 0.169 nan 8.190 nan 0.000 0.455 89 V N 1.219 121.179 119.914 0.076 0.000 2.343 89 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 89 V C 2.695 178.765 176.094 -0.040 0.000 1.051 89 V CA 2.168 64.489 62.300 0.036 0.000 1.036 89 V CB -1.516 30.343 31.823 0.059 0.000 0.654 89 V HN 0.589 nan 8.190 nan 0.000 0.451 90 G N 0.092 108.873 108.800 -0.032 0.000 2.476 90 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 90 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 90 G C 1.594 176.324 174.900 -0.284 0.000 1.164 90 G CA 1.411 46.315 45.100 -0.327 0.000 0.768 90 G HN 0.487 nan 8.290 nan 0.000 0.560 91 K N 0.761 121.212 120.400 0.086 0.000 2.026 91 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 91 K C 2.363 178.939 176.600 -0.040 0.000 1.048 91 K CA 1.774 58.132 56.287 0.119 0.000 0.929 91 K CB -0.327 32.265 32.500 0.154 0.000 0.713 91 K HN 0.305 nan 8.250 nan 0.000 0.439 92 K N 0.090 120.456 120.400 -0.056 0.000 2.009 92 K HA -0.058 4.262 4.320 -0.000 0.000 0.210 92 K C 0.735 177.255 176.600 -0.135 0.000 1.049 92 K CA 1.008 57.257 56.287 -0.065 0.000 0.929 92 K CB -0.423 32.057 32.500 -0.033 0.000 0.714 92 K HN 0.269 nan 8.250 nan 0.000 0.440 96 L N 1.937 123.135 121.223 -0.042 0.000 2.131 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.206 96 L C 2.184 179.048 176.870 -0.010 0.000 1.087 96 L CA 2.226 57.053 54.840 -0.022 0.000 0.767 96 L CB -0.423 41.623 42.059 -0.022 0.000 0.917 96 L HN 0.142 nan 8.230 nan 0.000 0.441 97 A N -0.083 122.735 122.820 -0.004 0.000 1.902 97 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 97 A C 2.253 179.843 177.584 0.009 0.000 1.181 97 A CA 2.051 54.102 52.037 0.022 0.000 0.623 97 A CB -0.808 18.236 19.000 0.073 0.000 0.818 97 A HN 0.484 nan 8.150 nan 0.000 0.443 98 I N -0.391 120.183 120.570 0.007 0.000 2.179 98 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 98 I C 2.594 178.712 176.117 0.001 0.000 1.088 98 I CA 1.921 63.225 61.300 0.007 0.000 1.357 98 I CB -0.290 37.715 38.000 0.007 0.000 1.051 98 I HN 0.409 nan 8.210 nan 0.000 0.409 99 K N 1.671 122.071 120.400 -0.001 0.000 2.097 99 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 99 K C 2.071 178.666 176.600 -0.008 0.000 1.049 99 K CA 1.504 57.791 56.287 0.001 0.000 0.933 99 K CB 0.021 32.522 32.500 0.002 0.000 0.717 99 K HN 0.229 nan 8.250 nan 0.000 0.442 100 K N 0.063 120.452 120.400 -0.018 0.000 2.097 100 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 100 K C 2.118 178.669 176.600 -0.081 0.000 1.050 100 K CA 1.159 57.423 56.287 -0.038 0.000 0.938 100 K CB -0.108 32.373 32.500 -0.031 0.000 0.718 100 K HN 0.215 nan 8.250 nan 0.000 0.442 101 A N 1.496 124.272 122.820 -0.073 0.000 2.015 101 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 101 A C 1.954 179.455 177.584 -0.138 0.000 1.163 101 A CA 1.356 53.319 52.037 -0.125 0.000 0.646 101 A CB -0.252 18.713 19.000 -0.059 0.000 0.806 101 A HN 0.174 nan 8.150 nan 0.000 0.448 102 K N -0.521 119.863 120.400 -0.027 0.000 2.211 102 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 102 K C 1.254 177.921 176.600 0.111 0.000 1.050 102 K CA 1.294 57.623 56.287 0.070 0.000 0.945 102 K CB -0.037 32.500 32.500 0.062 0.000 0.732 102 K HN 0.428 nan 8.250 nan 0.000 0.451 103 N N -0.483 118.216 118.700 -0.002 0.000 2.387 103 N HA -0.065 4.675 4.740 -0.000 0.000 0.176 103 N C 1.174 176.661 175.510 -0.037 0.000 1.022 103 N CA 1.351 54.421 53.050 0.033 0.000 0.883 103 N CB 0.895 39.383 38.487 0.001 0.000 1.019 103 N HN 0.172 nan 8.380 nan 0.000 0.435 104 V N -5.516 114.173 119.914 -0.375 0.000 3.372 104 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 104 V C 1.013 176.440 176.094 -1.111 0.000 1.530 104 V CA 0.357 62.332 62.300 -0.542 0.000 1.080 104 V CB 0.494 32.182 31.823 -0.225 0.000 0.929 104 V HN 0.223 nan 8.190 nan 0.000 0.455 105 G N 0.114 108.022 108.800 -1.486 0.000 2.284 105 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 105 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 105 G C 0.149 174.851 174.900 -0.329 0.000 1.009 105 G CA 0.560 44.931 45.100 -1.216 0.000 0.625 105 G HN 1.698 nan 8.290 nan 0.000 0.501 106 V N 0.092 119.853 119.914 -0.254 0.000 3.048 106 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 106 V C -0.302 175.742 176.094 -0.082 0.000 1.214 106 V CA 0.632 62.877 62.300 -0.092 0.000 0.984 106 V CB 1.986 33.801 31.823 -0.013 0.000 1.054 106 V HN 1.663 nan 8.190 nan 0.000 0.430 107 G N 3.653 112.431 108.800 -0.037 0.000 2.701 107 G HA2 0.661 4.621 3.960 -0.000 0.000 0.300 107 G HA3 0.661 4.621 3.960 -0.000 0.000 0.300 107 G C -1.885 173.026 174.900 0.019 0.000 1.410 107 G CA -0.507 44.584 45.100 -0.016 0.000 1.014 107 G HN 1.032 nan 8.290 nan 0.000 0.509 108 V N 1.752 121.680 119.914 0.025 0.000 2.577 108 V HA 0.649 4.769 4.120 -0.000 0.000 0.303 108 V C -0.626 175.505 176.094 0.061 0.000 1.042 108 V CA -0.685 61.642 62.300 0.046 0.000 0.872 108 V CB 1.802 33.641 31.823 0.026 0.000 0.998 108 V HN 0.632 nan 8.190 nan 0.000 0.423 109 V N 3.739 123.720 119.914 0.111 0.000 2.612 109 V HA 0.806 4.926 4.120 -0.000 0.000 0.301 109 V C 0.098 176.309 176.094 0.194 0.000 1.059 109 V CA -0.477 61.901 62.300 0.131 0.000 0.886 109 V CB 1.903 33.800 31.823 0.123 0.000 1.007 109 V HN 1.002 nan 8.190 nan 0.000 0.426 110 A N 3.404 126.296 122.820 0.120 0.000 2.312 110 A HA 0.943 5.263 4.320 -0.000 0.000 0.328 110 A C 0.220 177.872 177.584 0.114 0.000 1.158 110 A CA -0.310 51.786 52.037 0.098 0.000 0.821 110 A CB 1.305 20.327 19.000 0.036 0.000 1.170 110 A HN 0.968 nan 8.150 nan 0.000 0.490 111 T N -0.502 114.122 114.554 0.116 0.000 2.912 111 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 111 T C -0.333 174.387 174.700 0.035 0.000 1.030 111 T CA -0.872 61.286 62.100 0.097 0.000 1.020 111 T CB 1.414 70.378 68.868 0.160 0.000 1.056 111 T HN 1.012 nan 8.240 nan 0.000 0.480 112 R N 0.886 121.400 120.500 0.024 0.000 2.836 112 R HA 0.719 5.059 4.340 -0.000 0.000 0.269 112 R C -0.490 175.812 176.300 0.004 0.000 1.010 112 R CA -0.954 55.147 56.100 0.002 0.000 0.930 112 R CB 0.338 30.639 30.300 0.001 0.000 1.218 112 R HN 0.658 nan 8.270 nan 0.000 0.473 113 N N -0.782 117.914 118.700 -0.007 0.000 2.756 113 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 113 N C -1.752 173.759 175.510 0.002 0.000 1.062 113 N CA 1.085 54.132 53.050 -0.004 0.000 0.696 113 N CB -0.880 37.607 38.487 0.001 0.000 0.946 113 N HN 0.924 nan 8.380 nan 0.000 0.548 114 A N -0.318 122.500 122.820 -0.003 0.000 2.486 114 A HA 0.794 5.114 4.320 -0.000 0.000 0.277 114 A C -0.307 177.272 177.584 -0.009 0.000 1.282 114 A CA -0.638 51.404 52.037 0.008 0.000 0.784 114 A CB 1.021 20.038 19.000 0.030 0.000 1.350 114 A HN 0.295 nan 8.150 nan 0.000 0.454 115 N N 0.010 118.715 118.700 0.007 0.000 2.457 115 N HA 0.230 4.970 4.740 -0.000 0.000 0.290 115 N C -0.850 174.669 175.510 0.015 0.000 1.232 115 N CA -0.454 52.595 53.050 -0.000 0.000 0.852 115 N CB 0.941 39.423 38.487 -0.009 0.000 1.313 115 N HN 0.813 nan 8.380 nan 0.000 0.522 116 H N 1.716 120.739 119.070 -0.078 0.000 3.173 116 H HA -0.120 4.436 4.556 -0.000 0.000 0.311 116 H C 0.063 175.486 175.328 0.159 0.000 0.972 116 H CA 0.813 56.838 56.048 -0.039 0.000 1.384 116 H CB 0.255 30.014 29.762 -0.006 0.000 1.349 116 H HN 0.465 nan 8.280 nan 0.000 0.582 117 F N 3.595 123.261 119.950 -0.474 0.000 2.654 117 F HA 0.389 4.916 4.527 -0.000 0.000 0.303 117 F C 0.933 176.577 175.800 -0.261 0.000 1.099 117 F CA -0.359 57.505 58.000 -0.226 0.000 1.270 117 F CB -0.798 38.127 39.000 -0.125 0.000 1.024 117 F HN 0.869 nan 8.300 nan 0.000 0.548 118 G N 2.714 111.299 108.800 -0.360 0.000 2.509 118 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 118 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 118 G C -0.145 174.651 174.900 -0.172 0.000 1.152 118 G CA -0.020 44.953 45.100 -0.212 0.000 0.951 118 G HN 0.913 nan 8.290 nan 0.000 0.559 119 I N -0.553 119.891 120.570 -0.210 0.000 2.395 119 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 119 I C 1.515 177.549 176.117 -0.137 0.000 1.023 119 I CA 0.140 61.294 61.300 -0.245 0.000 1.350 119 I CB 1.246 39.152 38.000 -0.157 0.000 1.409 119 I HN 1.155 nan 8.210 nan 0.000 0.507 120 A N 5.225 128.004 122.820 -0.069 0.000 1.940 120 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 120 A C 2.193 179.798 177.584 0.036 0.000 1.176 120 A CA 1.918 53.956 52.037 0.002 0.000 0.631 120 A CB -1.427 17.625 19.000 0.087 0.000 0.814 120 A HN 1.047 nan 8.150 nan 0.000 0.446 121 G N -1.365 107.426 108.800 -0.015 0.000 2.505 121 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 121 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 121 G C 1.521 176.408 174.900 -0.022 0.000 1.145 121 G CA 1.388 46.492 45.100 0.007 0.000 0.761 121 G HN 0.680 nan 8.290 nan 0.000 0.571 122 Y N 0.659 120.816 120.300 -0.238 0.000 2.151 122 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 122 Y C 2.534 178.173 175.900 -0.435 0.000 1.166 122 Y CA 2.038 59.897 58.100 -0.401 0.000 1.163 122 Y CB -0.228 37.842 38.460 -0.649 0.000 0.974 122 Y HN 0.328 nan 8.280 nan 0.000 0.511 123 Y N -1.278 119.014 120.300 -0.013 0.000 2.337 123 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 123 Y C 2.710 178.587 175.900 -0.039 0.000 1.123 123 Y CA 1.204 59.281 58.100 -0.038 0.000 1.201 123 Y CB -0.596 37.913 38.460 0.080 0.000 1.011 123 Y HN 0.002 nan 8.280 nan 0.000 0.545 124 S N -0.128 115.642 115.700 0.117 0.000 2.423 124 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 124 S C 1.634 176.244 174.600 0.016 0.000 1.014 124 S CA 1.099 59.353 58.200 0.090 0.000 0.965 124 S CB -0.202 63.056 63.200 0.098 0.000 0.785 124 S HN 0.525 nan 8.310 nan 0.000 0.495 125 E N 0.809 120.960 120.200 -0.081 0.000 2.371 125 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 125 E C 1.705 178.214 176.600 -0.151 0.000 1.012 125 E CA 0.247 56.579 56.400 -0.113 0.000 0.860 125 E CB -0.137 29.468 29.700 -0.158 0.000 0.811 125 E HN 0.438 nan 8.360 nan 0.000 0.502 126 L N 1.097 122.193 121.223 -0.213 0.000 2.046 126 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 126 L C 1.618 178.454 176.870 -0.056 0.000 1.077 126 L CA 0.473 55.212 54.840 -0.168 0.000 0.747 126 L CB -0.604 41.355 42.059 -0.167 0.000 0.896 126 L HN 0.047 nan 8.230 nan 0.000 0.432 130 Q N 1.551 121.367 119.800 0.027 0.000 2.222 130 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 130 Q C -0.568 175.466 176.000 0.057 0.000 0.877 130 Q CA 0.126 55.950 55.803 0.034 0.000 0.958 130 Q CB 0.269 29.022 28.738 0.025 0.000 1.075 130 Q HN 0.217 nan 8.270 nan 0.000 0.483 134 G N 6.482 115.386 108.800 0.173 0.000 2.478 134 G HA2 0.858 4.818 3.960 -0.000 0.000 0.317 134 G HA3 0.858 4.818 3.960 -0.000 0.000 0.317 134 G C -1.034 173.955 174.900 0.149 0.000 1.259 134 G CA -0.460 44.724 45.100 0.140 0.000 0.933 134 G HN 0.457 nan 8.290 nan 0.000 0.478 135 I N 1.559 122.205 120.570 0.126 0.000 2.466 135 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 135 I C -0.510 175.655 176.117 0.080 0.000 1.026 135 I CA -0.589 60.772 61.300 0.101 0.000 1.078 135 I CB 2.733 40.776 38.000 0.072 0.000 1.249 135 I HN 0.270 nan 8.210 nan 0.000 0.429 136 T N 6.937 121.522 114.554 0.051 0.000 2.881 136 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 136 T C -0.425 174.244 174.700 -0.051 0.000 0.990 136 T CA -0.438 61.640 62.100 -0.038 0.000 0.976 136 T CB 1.449 70.353 68.868 0.060 0.000 0.970 136 T HN 0.517 nan 8.240 nan 0.000 0.438 137 I N 0.073 120.559 120.570 -0.140 0.000 2.785 137 I HA 0.948 5.118 4.170 -0.000 0.000 0.302 137 I C -0.491 175.530 176.117 -0.160 0.000 1.069 137 I CA -0.747 60.496 61.300 -0.096 0.000 1.045 137 I CB 2.622 40.574 38.000 -0.079 0.000 1.236 137 I HN 0.580 nan 8.210 nan 0.000 0.429 138 T N 1.862 116.338 114.554 -0.130 0.000 2.868 138 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 138 T C -0.684 173.921 174.700 -0.160 0.000 1.224 138 T CA -0.563 61.401 62.100 -0.226 0.000 1.012 138 T CB 1.740 70.331 68.868 -0.460 0.000 1.221 138 T HN 0.755 nan 8.240 nan 0.000 0.499 139 N N 0.787 119.384 118.700 -0.171 0.000 2.327 139 N HA 0.696 5.436 4.740 -0.000 0.000 0.257 139 N C -0.647 174.803 175.510 -0.101 0.000 1.281 139 N CA 0.039 53.021 53.050 -0.112 0.000 0.942 139 N CB 1.109 39.533 38.487 -0.104 0.000 1.199 139 N HN 0.742 nan 8.380 nan 0.000 0.532 140 T N -0.076 114.444 114.554 -0.056 0.000 2.893 140 T HA 0.126 4.476 4.350 -0.000 0.000 0.337 140 T C -1.353 173.336 174.700 -0.018 0.000 1.587 140 T CA -0.683 61.399 62.100 -0.030 0.000 1.066 140 T CB 0.990 69.856 68.868 -0.003 0.000 1.414 140 T HN 0.353 nan 8.240 nan 0.000 0.488 141 E N 2.248 122.439 120.200 -0.014 0.000 2.534 141 E HA 0.056 4.406 4.350 -0.000 0.000 0.264 141 E C -2.341 174.259 176.600 -0.001 0.000 0.981 141 E CA -1.018 55.375 56.400 -0.011 0.000 0.948 141 E CB 0.084 29.775 29.700 -0.014 0.000 0.934 141 E HN 0.187 nan 8.360 nan 0.000 0.459 142 P HA -0.080 nan 4.420 nan 0.000 0.260 142 P C -1.097 176.209 177.300 0.010 0.000 1.172 142 P CA 0.719 63.824 63.100 0.008 0.000 0.760 142 P CB 0.665 32.368 31.700 0.005 0.000 0.773 146 P HA 0.261 nan 4.420 nan 0.000 0.269 146 P C -0.086 176.929 177.300 -0.475 0.000 1.217 146 P CA 0.048 62.979 63.100 -0.282 0.000 0.783 146 P CB 0.227 31.825 31.700 -0.169 0.000 0.898 147 F N 1.251 120.538 119.950 -1.105 0.000 2.608 147 F HA 0.262 4.789 4.527 -0.000 0.000 0.380 147 F C 1.596 177.153 175.800 -0.405 0.000 1.083 147 F CA 1.973 59.598 58.000 -0.625 0.000 1.266 147 F CB -0.302 38.344 39.000 -0.591 0.000 1.076 147 F HN 0.711 nan 8.300 nan 0.000 0.574 148 G N 3.390 111.765 108.800 -0.708 0.000 2.179 148 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.260 148 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.260 148 G C 0.258 175.009 174.900 -0.249 0.000 0.977 148 G CA 0.002 44.852 45.100 -0.416 0.000 0.641 148 G HN 1.315 nan 8.290 nan 0.000 0.533 149 G N -0.750 107.905 108.800 -0.242 0.000 2.597 149 G HA2 0.710 4.670 3.960 -0.000 0.000 0.317 149 G HA3 0.710 4.670 3.960 -0.000 0.000 0.317 149 G C 0.496 175.318 174.900 -0.129 0.000 1.230 149 G CA 0.175 45.186 45.100 -0.150 0.000 0.996 149 G HN 0.853 nan 8.290 nan 0.000 0.490 150 K N -1.126 119.222 120.400 -0.086 0.000 2.517 150 K HA 0.260 4.580 4.320 -0.000 0.000 0.210 150 K C 0.100 176.673 176.600 -0.045 0.000 1.166 150 K CA -0.188 56.058 56.287 -0.068 0.000 1.030 150 K CB 0.881 33.344 32.500 -0.061 0.000 0.974 150 K HN 0.447 nan 8.250 nan 0.000 0.585 151 E N 2.260 122.437 120.200 -0.038 0.000 2.191 151 E HA 0.215 4.565 4.350 -0.000 0.000 0.274 151 E C -1.152 175.440 176.600 -0.014 0.000 0.948 151 E CA -0.781 55.606 56.400 -0.022 0.000 0.802 151 E CB 1.240 30.929 29.700 -0.018 0.000 1.137 151 E HN 0.057 nan 8.360 nan 0.000 0.397 152 K N 4.435 124.832 120.400 -0.006 0.000 2.339 152 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 152 K C 0.147 176.753 176.600 0.010 0.000 1.050 152 K CA -0.053 56.236 56.287 0.004 0.000 0.956 152 K CB 0.810 33.312 32.500 0.003 0.000 0.990 152 K HN 0.518 nan 8.250 nan 0.000 0.475 153 I N 1.829 122.412 120.570 0.022 0.000 4.420 153 I HA 0.024 4.194 4.170 -0.000 0.000 0.292 153 I C 0.246 176.385 176.117 0.036 0.000 1.153 153 I CA 0.141 61.457 61.300 0.027 0.000 1.315 153 I CB -0.042 37.980 38.000 0.037 0.000 1.616 153 I HN 0.452 nan 8.210 nan 0.000 0.450 154 L N 1.868 123.124 121.223 0.054 0.000 2.326 154 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 154 L C 1.018 177.915 176.870 0.044 0.000 1.092 154 L CA -0.248 54.628 54.840 0.060 0.000 0.810 154 L CB 1.019 43.138 42.059 0.101 0.000 1.153 154 L HN 0.107 nan 8.230 nan 0.000 0.439 155 G N 0.902 109.720 108.800 0.029 0.000 2.684 155 G HA2 0.084 4.044 3.960 -0.000 0.000 0.255 155 G HA3 0.084 4.044 3.960 -0.000 0.000 0.255 155 G C 0.747 175.670 174.900 0.039 0.000 1.219 155 G CA -0.386 44.727 45.100 0.022 0.000 0.901 155 G HN 0.667 nan 8.290 nan 0.000 0.548 156 T N 0.788 115.365 114.554 0.038 0.000 3.072 156 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 156 T C 0.775 175.500 174.700 0.042 0.000 1.127 156 T CA 0.650 62.780 62.100 0.051 0.000 1.107 156 T CB -0.458 68.443 68.868 0.055 0.000 0.910 156 T HN 0.628 nan 8.240 nan 0.000 0.513 157 N N 1.668 120.380 118.700 0.020 0.000 2.652 157 N HA -0.110 4.630 4.740 -0.000 0.000 0.281 157 N C -2.814 172.701 175.510 0.007 0.000 1.084 157 N CA 0.365 53.419 53.050 0.007 0.000 0.775 157 N CB -0.548 37.953 38.487 0.023 0.000 0.923 157 N HN 0.356 nan 8.380 nan 0.000 0.558 158 P HA 0.262 nan 4.420 nan 0.000 0.274 158 P C 0.284 177.578 177.300 -0.010 0.000 1.231 158 P CA -0.247 62.841 63.100 -0.020 0.000 0.790 158 P CB 1.274 32.961 31.700 -0.023 0.000 0.951 159 I N 0.682 121.242 120.570 -0.017 0.000 2.689 159 I HA 0.691 4.861 4.170 -0.000 0.000 0.299 159 I C -1.412 174.705 176.117 0.001 0.000 1.059 159 I CA -1.057 60.244 61.300 0.002 0.000 1.055 159 I CB 2.000 40.010 38.000 0.017 0.000 1.243 159 I HN 0.417 nan 8.210 nan 0.000 0.425 160 A N 8.073 130.911 122.820 0.029 0.000 2.427 160 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 160 A C -1.422 176.215 177.584 0.088 0.000 1.036 160 A CA -0.423 51.636 52.037 0.037 0.000 0.701 160 A CB 1.191 20.207 19.000 0.027 0.000 1.250 160 A HN 0.579 nan 8.150 nan 0.000 0.412 161 I N 1.661 122.308 120.570 0.127 0.000 2.534 161 I HA 0.657 4.827 4.170 -0.000 0.000 0.288 161 I C 0.055 176.324 176.117 0.253 0.000 1.077 161 I CA -0.482 60.956 61.300 0.229 0.000 1.051 161 I CB 2.055 40.251 38.000 0.327 0.000 1.234 161 I HN 0.821 nan 8.210 nan 0.000 0.425 162 A N 6.488 129.450 122.820 0.236 0.000 2.475 162 A HA 1.009 5.329 4.320 -0.000 0.000 0.301 162 A C -1.212 176.531 177.584 0.266 0.000 1.059 162 A CA -0.414 51.711 52.037 0.146 0.000 0.710 162 A CB 1.884 20.918 19.000 0.058 0.000 1.288 162 A HN 0.704 nan 8.150 nan 0.000 0.408 163 F N -0.666 119.458 119.950 0.290 0.000 2.842 163 F HA 0.748 5.275 4.527 -0.000 0.000 0.319 163 F C -1.040 174.904 175.800 0.240 0.000 1.159 163 F CA -0.977 57.177 58.000 0.256 0.000 0.902 163 F CB 1.025 40.215 39.000 0.317 0.000 1.311 163 F HN 0.798 nan 8.300 nan 0.000 0.453 164 K N 0.718 121.419 120.400 0.502 0.000 2.551 164 K HA 0.838 5.158 4.320 -0.000 0.000 0.269 164 K C -0.829 175.917 176.600 0.243 0.000 0.949 164 K CA -0.711 55.755 56.287 0.299 0.000 0.849 164 K CB 2.256 34.862 32.500 0.177 0.000 1.411 164 K HN 1.104 nan 8.250 nan 0.000 0.432 165 G N 0.593 109.486 108.800 0.155 0.000 2.773 165 G HA2 0.119 4.079 3.960 -0.000 0.000 0.186 165 G HA3 0.119 4.079 3.960 -0.000 0.000 0.186 165 G C 0.075 175.030 174.900 0.092 0.000 1.411 165 G CA -0.623 44.525 45.100 0.080 0.000 1.054 165 G HN 0.680 nan 8.290 nan 0.000 0.579 166 N N 0.056 118.799 118.700 0.072 0.000 2.171 166 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 166 N C 1.905 177.431 175.510 0.027 0.000 1.021 166 N CA 1.597 54.677 53.050 0.051 0.000 0.854 166 N CB 0.050 38.561 38.487 0.040 0.000 0.994 166 N HN 0.633 nan 8.380 nan 0.000 0.426 167 K N -1.353 119.061 120.400 0.024 0.000 2.425 167 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 167 K C -0.173 176.315 176.600 -0.186 0.000 1.128 167 K CA -0.116 56.113 56.287 -0.097 0.000 1.000 167 K CB 0.230 32.626 32.500 -0.174 0.000 0.961 167 K HN -0.067 nan 8.250 nan 0.000 0.555 168 Y N 1.959 122.269 120.300 0.018 0.000 2.387 168 Y HA 0.426 4.976 4.550 -0.000 0.000 0.330 168 Y C -0.284 175.636 175.900 0.034 0.000 1.133 168 Y CA -0.738 57.376 58.100 0.023 0.000 1.152 168 Y CB 1.785 40.263 38.460 0.031 0.000 1.215 168 Y HN -0.206 nan 8.280 nan 0.000 0.466 169 K N 2.832 123.336 120.400 0.173 0.000 2.324 169 K HA 0.401 4.721 4.320 -0.000 0.000 0.253 169 K C -1.814 174.818 176.600 0.054 0.000 0.932 169 K CA -0.830 55.512 56.287 0.091 0.000 0.799 169 K CB 2.178 34.691 32.500 0.022 0.000 1.154 169 K HN 0.554 nan 8.250 nan 0.000 0.425 170 F N 1.482 121.288 119.950 -0.240 0.000 2.427 170 F HA 0.315 4.842 4.527 -0.000 0.000 0.348 170 F C -0.604 174.960 175.800 -0.394 0.000 1.125 170 F CA -0.317 57.431 58.000 -0.421 0.000 0.989 170 F CB 1.584 40.029 39.000 -0.924 0.000 1.165 170 F HN 0.351 nan 8.300 nan 0.000 0.442 171 S N 7.885 123.186 115.700 -0.665 0.000 2.524 171 S HA 0.392 4.862 4.470 -0.000 0.000 0.227 171 S C -1.607 172.697 174.600 -0.492 0.000 1.304 171 S CA -0.585 57.368 58.200 -0.411 0.000 1.185 171 S CB 0.282 63.365 63.200 -0.194 0.000 1.104 171 S HN 0.714 nan 8.310 nan 0.000 0.475 172 L N 4.505 125.423 121.223 -0.510 0.000 2.290 172 L HA 0.736 5.076 4.340 -0.000 0.000 0.284 172 L C -0.223 176.583 176.870 -0.106 0.000 1.078 172 L CA 0.676 55.337 54.840 -0.300 0.000 0.815 172 L CB 1.014 42.998 42.059 -0.125 0.000 1.162 172 L HN 0.646 nan 8.230 nan 0.000 0.435 176 T N -0.742 113.829 114.554 0.030 0.000 3.144 176 T HA 0.533 4.883 4.350 -0.000 0.000 0.249 176 T C 0.817 175.691 174.700 0.290 0.000 1.089 176 T CA 0.874 63.088 62.100 0.189 0.000 0.989 176 T CB -0.348 68.699 68.868 0.298 0.000 0.992 176 T HN 1.903 nan 8.240 nan 0.000 0.540 177 A N 1.738 124.648 122.820 0.151 0.000 2.351 177 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 177 A C 1.679 179.369 177.584 0.176 0.000 1.087 177 A CA -0.062 52.068 52.037 0.155 0.000 0.798 177 A CB 0.510 19.567 19.000 0.095 0.000 1.033 177 A HN 0.453 nan 8.150 nan 0.000 0.488 178 S N 1.281 117.092 115.700 0.186 0.000 2.428 178 S HA 0.109 4.579 4.470 -0.000 0.000 0.230 178 S C 0.529 175.198 174.600 0.114 0.000 1.014 178 S CA 1.157 59.470 58.200 0.187 0.000 0.957 178 S CB -0.355 62.942 63.200 0.163 0.000 0.784 178 S HN 0.983 nan 8.310 nan 0.000 0.499 179 I N 0.291 120.913 120.570 0.087 0.000 2.722 179 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 179 I C -0.772 175.378 176.117 0.055 0.000 1.267 179 I CA -1.113 60.226 61.300 0.065 0.000 1.036 179 I CB 1.693 39.727 38.000 0.057 0.000 1.281 179 I HN 0.190 nan 8.210 nan 0.000 0.423 180 A N 6.526 129.377 122.820 0.051 0.000 2.498 180 A HA 0.247 4.567 4.320 -0.000 0.000 0.239 180 A C 1.176 178.785 177.584 0.041 0.000 1.068 180 A CA -0.002 52.064 52.037 0.049 0.000 0.766 180 A CB 0.443 19.477 19.000 0.056 0.000 1.003 180 A HN 0.986 nan 8.150 nan 0.000 0.497 181 R N 1.862 122.382 120.500 0.033 0.000 2.096 181 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 181 R C 2.048 178.362 176.300 0.023 0.000 1.127 181 R CA 1.763 57.878 56.100 0.025 0.000 0.968 181 R CB -0.591 29.719 30.300 0.016 0.000 0.861 181 R HN 0.900 nan 8.270 nan 0.000 0.440 182 G N 1.145 109.960 108.800 0.025 0.000 2.485 182 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 182 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 182 G C 1.279 176.198 174.900 0.031 0.000 1.115 182 G CA 0.541 45.657 45.100 0.027 0.000 0.751 182 G HN 0.235 nan 8.290 nan 0.000 0.567 183 K N 0.052 120.473 120.400 0.035 0.000 2.103 183 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 183 K C 2.455 179.072 176.600 0.029 0.000 1.052 183 K CA 0.567 56.875 56.287 0.035 0.000 0.945 183 K CB -0.203 32.321 32.500 0.040 0.000 0.722 183 K HN 0.424 nan 8.250 nan 0.000 0.443 184 I N 0.925 121.511 120.570 0.027 0.000 2.233 184 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 184 I C 2.126 178.254 176.117 0.019 0.000 1.093 184 I CA 0.592 61.905 61.300 0.022 0.000 1.380 184 I CB -0.262 37.750 38.000 0.020 0.000 1.067 184 I HN -0.000 nan 8.210 nan 0.000 0.413 185 L N 0.811 122.045 121.223 0.018 0.000 2.043 185 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 185 L C 2.517 179.398 176.870 0.018 0.000 1.075 185 L CA 1.949 56.799 54.840 0.016 0.000 0.752 185 L CB -1.283 40.786 42.059 0.016 0.000 0.891 185 L HN 0.352 nan 8.230 nan 0.000 0.432 186 E N -0.624 119.588 120.200 0.021 0.000 2.072 186 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 186 E C 2.227 178.838 176.600 0.018 0.000 0.985 186 E CA 1.125 57.537 56.400 0.021 0.000 0.801 186 E CB 0.022 29.736 29.700 0.024 0.000 0.750 186 E HN 0.406 nan 8.360 nan 0.000 0.452 187 A N 0.706 123.537 122.820 0.019 0.000 1.972 187 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 187 A C 2.065 179.658 177.584 0.014 0.000 1.169 187 A CA 1.170 53.217 52.037 0.017 0.000 0.635 187 A CB -0.636 18.375 19.000 0.018 0.000 0.810 187 A HN 0.376 nan 8.150 nan 0.000 0.446 188 L N 0.150 121.381 121.223 0.014 0.000 1.955 188 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 188 L C 2.527 179.403 176.870 0.011 0.000 1.072 188 L CA 2.195 57.042 54.840 0.011 0.000 0.755 188 L CB -0.789 41.276 42.059 0.011 0.000 0.888 188 L HN 0.397 nan 8.230 nan 0.000 0.432 189 R N -0.224 120.283 120.500 0.012 0.000 2.088 189 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 189 R C 2.087 178.393 176.300 0.011 0.000 1.136 189 R CA 1.830 57.937 56.100 0.012 0.000 0.926 189 R CB -0.613 29.695 30.300 0.013 0.000 0.837 189 R HN 0.368 nan 8.270 nan 0.000 0.429 190 K N 1.333 121.741 120.400 0.012 0.000 2.589 190 K HA -0.098 4.222 4.320 -0.000 0.000 0.195 190 K C 0.010 176.616 176.600 0.010 0.000 1.040 190 K CA 0.565 56.858 56.287 0.011 0.000 0.950 190 K CB -0.156 32.351 32.500 0.012 0.000 0.781 190 K HN 0.209 nan 8.250 nan 0.000 0.486 191 K N 1.048 121.454 120.400 0.010 0.000 3.689 191 K HA -0.189 4.131 4.320 -0.000 0.000 0.276 191 K C -0.261 176.344 176.600 0.009 0.000 0.932 191 K CA 0.695 56.987 56.287 0.008 0.000 0.758 191 K CB -1.793 30.711 32.500 0.007 0.000 1.500 191 K HN 0.460 nan 8.250 nan 0.000 0.448 192 I N -3.361 117.215 120.570 0.010 0.000 3.095 192 I HA 0.509 4.679 4.170 -0.000 0.000 0.310 192 I C -0.239 175.886 176.117 0.012 0.000 1.196 192 I CA -1.647 59.660 61.300 0.011 0.000 0.985 192 I CB 1.861 39.868 38.000 0.012 0.000 1.250 192 I HN -0.177 nan 8.210 nan 0.000 0.446 193 K N 2.529 122.936 120.400 0.013 0.000 2.180 193 K HA 0.524 4.844 4.320 -0.000 0.000 0.251 193 K C -0.461 176.150 176.600 0.017 0.000 1.014 193 K CA -0.110 56.185 56.287 0.014 0.000 0.913 193 K CB 0.795 33.303 32.500 0.014 0.000 1.008 193 K HN 0.634 nan 8.250 nan 0.000 0.490 194 I N -1.195 119.386 120.570 0.019 0.000 2.750 194 I HA 0.551 4.721 4.170 -0.000 0.000 0.308 194 I C -2.356 173.777 176.117 0.026 0.000 1.016 194 I CA -2.995 58.319 61.300 0.024 0.000 1.098 194 I CB 1.590 39.605 38.000 0.024 0.000 1.279 194 I HN 0.375 nan 8.210 nan 0.000 0.454 195 P HA -0.024 nan 4.420 nan 0.000 0.267 195 P C -0.731 176.590 177.300 0.035 0.000 1.195 195 P CA 0.152 63.275 63.100 0.038 0.000 0.773 195 P CB 0.391 32.120 31.700 0.049 0.000 0.837 196 E N 0.879 121.100 120.200 0.034 0.000 2.349 196 E HA 0.435 4.785 4.350 -0.000 0.000 0.265 196 E C 0.891 177.511 176.600 0.034 0.000 1.064 196 E CA 0.572 56.989 56.400 0.028 0.000 0.886 196 E CB -0.147 29.568 29.700 0.025 0.000 1.036 196 E HN 0.655 nan 8.360 nan 0.000 0.413 197 G N 2.095 110.909 108.800 0.023 0.000 2.182 197 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 197 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 197 G C 0.621 175.543 174.900 0.037 0.000 1.042 197 G CA 0.273 45.389 45.100 0.027 0.000 0.775 197 G HN 0.518 nan 8.290 nan 0.000 0.501 198 C N -0.806 118.511 119.300 0.028 0.000 2.735 198 C HA 0.797 5.257 4.460 -0.000 0.000 0.444 198 C C 1.414 176.416 174.990 0.021 0.000 1.331 198 C CA 1.005 60.046 59.018 0.039 0.000 2.225 198 C CB -0.025 27.742 27.740 0.046 0.000 2.917 198 C HN 1.450 nan 8.230 nan 0.000 0.567 199 A N 0.556 123.378 122.820 0.003 0.000 2.539 199 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 199 A C -0.914 176.654 177.584 -0.026 0.000 1.073 199 A CA -0.210 51.823 52.037 -0.008 0.000 0.700 199 A CB 1.108 20.108 19.000 0.001 0.000 1.296 199 A HN 0.662 nan 8.150 nan 0.000 0.405 200 V N -0.532 119.361 119.914 -0.036 0.000 2.960 200 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 200 V C -0.396 175.679 176.094 -0.032 0.000 1.087 200 V CA -0.717 61.557 62.300 -0.043 0.000 0.982 200 V CB 1.614 33.397 31.823 -0.067 0.000 1.039 200 V HN 1.022 nan 8.190 nan 0.000 0.437 201 D N 1.331 121.713 120.400 -0.029 0.000 2.451 201 D HA 0.228 4.868 4.640 -0.000 0.000 0.259 201 D C 0.867 177.152 176.300 -0.024 0.000 1.201 201 D CA -0.623 53.363 54.000 -0.022 0.000 1.028 201 D CB 0.745 41.534 40.800 -0.018 0.000 1.095 201 D HN 0.535 nan 8.370 nan 0.000 0.539 202 K N -0.924 119.464 120.400 -0.019 0.000 2.242 202 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 202 K C 0.444 177.030 176.600 -0.022 0.000 1.045 202 K CA 1.653 57.928 56.287 -0.019 0.000 0.930 202 K CB -0.160 32.332 32.500 -0.015 0.000 0.726 202 K HN 0.368 nan 8.250 nan 0.000 0.462 203 D N -1.923 118.463 120.400 -0.024 0.000 2.369 203 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 203 D C 0.778 177.057 176.300 -0.034 0.000 1.077 203 D CA 0.760 54.745 54.000 -0.026 0.000 0.842 203 D CB 0.660 41.447 40.800 -0.022 0.000 0.947 203 D HN 0.330 nan 8.370 nan 0.000 0.509 204 G N 1.381 110.156 108.800 -0.041 0.000 2.162 204 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 204 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 204 G C 0.286 175.149 174.900 -0.061 0.000 0.976 204 G CA 0.029 45.096 45.100 -0.057 0.000 0.655 204 G HN 0.305 nan 8.290 nan 0.000 0.533 205 K N 1.023 121.395 120.400 -0.047 0.000 2.172 205 K HA 0.458 4.778 4.320 -0.000 0.000 0.276 205 K C -2.547 174.026 176.600 -0.044 0.000 1.013 205 K CA -1.966 54.294 56.287 -0.045 0.000 0.913 205 K CB 1.321 33.802 32.500 -0.032 0.000 1.055 205 K HN -0.008 nan 8.250 nan 0.000 0.461 206 P HA -0.028 nan 4.420 nan 0.000 0.268 206 P C -0.534 176.751 177.300 -0.025 0.000 1.204 206 P CA 0.058 63.133 63.100 -0.041 0.000 0.768 206 P CB 0.813 32.489 31.700 -0.041 0.000 0.842 207 T N 0.426 114.968 114.554 -0.019 0.000 2.916 207 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 207 T C 0.596 175.294 174.700 -0.003 0.000 1.055 207 T CA -0.296 61.798 62.100 -0.011 0.000 1.009 207 T CB 0.883 69.745 68.868 -0.011 0.000 1.118 207 T HN 0.423 nan 8.240 nan 0.000 0.497 208 T N -0.410 114.144 114.554 0.001 0.000 3.043 208 T HA 0.281 4.631 4.350 -0.000 0.000 0.272 208 T C 0.079 174.784 174.700 0.007 0.000 0.990 208 T CA -0.302 61.802 62.100 0.007 0.000 0.897 208 T CB -0.074 68.800 68.868 0.009 0.000 1.111 208 T HN 0.535 nan 8.240 nan 0.000 0.529 209 D N 2.813 123.216 120.400 0.004 0.000 2.343 209 D HA 0.299 4.939 4.640 -0.000 0.000 0.255 209 D C -1.438 174.865 176.300 0.005 0.000 1.187 209 D CA -2.141 51.861 54.000 0.004 0.000 0.875 209 D CB 1.603 42.404 40.800 0.002 0.000 1.136 209 D HN -0.050 nan 8.370 nan 0.000 0.469 210 P HA -0.205 nan 4.420 nan 0.000 0.215 210 P C 0.924 178.228 177.300 0.006 0.000 1.157 210 P CA 1.700 64.805 63.100 0.009 0.000 0.874 210 P CB 0.093 31.799 31.700 0.010 0.000 0.790 211 A N -0.282 122.541 122.820 0.005 0.000 1.933 211 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 211 A C 2.049 179.634 177.584 0.001 0.000 1.175 211 A CA 1.829 53.868 52.037 0.003 0.000 0.628 211 A CB -1.013 17.989 19.000 0.003 0.000 0.814 211 A HN 0.186 nan 8.150 nan 0.000 0.444 212 K N -0.454 119.946 120.400 -0.000 0.000 2.305 212 K HA 0.183 4.503 4.320 -0.000 0.000 0.199 212 K C 2.153 178.751 176.600 -0.004 0.000 1.047 212 K CA 0.660 56.945 56.287 -0.003 0.000 0.976 212 K CB -0.151 32.346 32.500 -0.005 0.000 0.765 212 K HN 0.422 nan 8.250 nan 0.000 0.474 213 A N 1.298 124.117 122.820 -0.001 0.000 1.898 213 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 213 A C 1.961 179.546 177.584 0.001 0.000 1.181 213 A CA 1.076 53.113 52.037 -0.000 0.000 0.620 213 A CB -0.353 18.650 19.000 0.005 0.000 0.819 213 A HN 0.084 nan 8.150 nan 0.000 0.442 214 L N 0.727 121.951 121.223 0.002 0.000 2.046 214 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 214 L C 2.201 179.070 176.870 -0.001 0.000 1.077 214 L CA 2.354 57.195 54.840 0.002 0.000 0.747 214 L CB -0.970 41.091 42.059 0.003 0.000 0.896 214 L HN 0.747 nan 8.230 nan 0.000 0.432 215 E N -2.299 117.900 120.200 -0.003 0.000 2.437 215 E HA 0.228 4.578 4.350 -0.000 0.000 0.189 215 E C 1.227 177.823 176.600 -0.008 0.000 1.054 215 E CA 0.446 56.843 56.400 -0.005 0.000 0.874 215 E CB 0.009 29.706 29.700 -0.005 0.000 1.011 215 E HN 0.363 nan 8.360 nan 0.000 0.474 216 G N 0.433 109.228 108.800 -0.008 0.000 3.069 216 G HA2 0.343 4.303 3.960 -0.000 0.000 0.205 216 G HA3 0.343 4.303 3.960 -0.000 0.000 0.205 216 G C -0.956 173.937 174.900 -0.012 0.000 1.771 216 G CA 0.163 45.255 45.100 -0.013 0.000 0.739 216 G HN 0.292 nan 8.290 nan 0.000 0.784 217 C N -0.222 119.070 119.300 -0.014 0.000 3.094 217 C HA 0.587 5.047 4.460 -0.000 0.000 0.414 217 C C -0.746 174.238 174.990 -0.009 0.000 0.993 217 C CA -1.040 57.971 59.018 -0.012 0.000 1.217 217 C CB -0.113 27.614 27.740 -0.022 0.000 1.603 217 C HN 0.515 nan 8.230 nan 0.000 0.564 218 I N 5.183 125.756 120.570 0.004 0.000 2.638 218 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 218 I C 0.119 176.246 176.117 0.017 0.000 1.088 218 I CA 0.171 61.481 61.300 0.017 0.000 1.397 218 I CB 0.820 38.839 38.000 0.032 0.000 1.414 218 I HN 0.496 nan 8.210 nan 0.000 0.566 219 L N 6.738 127.975 121.223 0.024 0.000 2.334 219 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 219 L C -2.261 174.662 176.870 0.088 0.000 1.018 219 L CA -1.945 52.911 54.840 0.027 0.000 0.811 219 L CB 0.915 42.967 42.059 -0.011 0.000 1.271 219 L HN 0.317 nan 8.230 nan 0.000 0.443 220 P HA 0.003 nan 4.420 nan 0.000 0.271 220 P C 0.169 177.577 177.300 0.180 0.000 1.244 220 P CA -0.234 62.974 63.100 0.181 0.000 0.793 220 P CB 0.358 32.180 31.700 0.203 0.000 0.984 221 F N -0.698 119.313 119.950 0.103 0.000 2.094 221 F HA 0.232 4.759 4.527 -0.000 0.000 0.291 221 F C 1.330 177.186 175.800 0.094 0.000 1.109 221 F CA 0.995 59.046 58.000 0.085 0.000 1.221 221 F CB -1.259 37.780 39.000 0.065 0.000 1.014 221 F HN 0.227 nan 8.300 nan 0.000 0.473 222 G N 0.524 108.736 108.800 -0.981 0.000 3.727 222 G HA2 0.469 4.429 3.960 -0.000 0.000 0.301 222 G HA3 0.469 4.429 3.960 -0.000 0.000 0.301 222 G C 0.693 175.419 174.900 -0.290 0.000 1.128 222 G CA -0.102 44.655 45.100 -0.572 0.000 1.545 222 G HN 0.878 nan 8.290 nan 0.000 0.555 223 G N 2.680 111.435 108.800 -0.076 0.000 2.596 223 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.334 223 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.334 223 G C -0.618 174.166 174.900 -0.194 0.000 1.351 223 G CA 0.441 45.546 45.100 0.009 0.000 0.965 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 P HA -0.005 nan 4.420 nan 0.000 0.216 224 P C 1.819 179.003 177.300 -0.193 0.000 1.150 224 P CA 2.072 64.823 63.100 -0.581 0.000 0.837 224 P CB -0.095 31.204 31.700 -0.669 0.000 0.786 225 K N -0.729 119.536 120.400 -0.225 0.000 2.057 225 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 225 K C 2.346 178.800 176.600 -0.244 0.000 1.049 225 K CA 1.590 57.760 56.287 -0.195 0.000 0.931 225 K CB -1.010 31.389 32.500 -0.168 0.000 0.714 225 K HN 0.141 nan 8.250 nan 0.000 0.440 226 G N 0.608 109.149 108.800 -0.431 0.000 2.433 226 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 226 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 226 G C 1.371 176.162 174.900 -0.182 0.000 1.186 226 G CA 0.934 45.599 45.100 -0.725 0.000 0.779 226 G HN 0.311 nan 8.290 nan 0.000 0.543 227 Y N 2.243 122.435 120.300 -0.179 0.000 2.062 227 Y HA -0.225 4.325 4.550 -0.000 0.000 0.276 227 Y C 2.649 178.528 175.900 -0.035 0.000 1.189 227 Y CA 1.819 59.895 58.100 -0.040 0.000 1.130 227 Y CB -0.885 37.584 38.460 0.015 0.000 0.959 227 Y HN 0.122 nan 8.280 nan 0.000 0.499 228 G N 0.783 109.348 108.800 -0.392 0.000 2.586 228 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 228 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 228 G C 1.825 176.573 174.900 -0.252 0.000 1.216 228 G CA 1.763 46.596 45.100 -0.445 0.000 0.786 228 G HN 0.505 nan 8.290 nan 0.000 0.583 229 L N 0.803 121.955 121.223 -0.118 0.000 2.013 229 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 229 L C 3.466 180.337 176.870 0.001 0.000 1.073 229 L CA 1.356 56.185 54.840 -0.019 0.000 0.753 229 L CB -0.636 41.476 42.059 0.089 0.000 0.890 229 L HN 0.343 nan 8.230 nan 0.000 0.432 230 A N -0.156 122.683 122.820 0.031 0.000 1.940 230 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 230 A C 2.214 179.797 177.584 -0.002 0.000 1.176 230 A CA 1.821 53.896 52.037 0.064 0.000 0.631 230 A CB -0.642 18.443 19.000 0.142 0.000 0.814 230 A HN 0.340 nan 8.150 nan 0.000 0.446 231 L N -0.468 120.693 121.223 -0.103 0.000 2.093 231 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 231 L C 2.618 179.434 176.870 -0.091 0.000 1.085 231 L CA 2.043 56.809 54.840 -0.123 0.000 0.755 231 L CB -0.793 41.084 42.059 -0.304 0.000 0.904 231 L HN 0.322 nan 8.230 nan 0.000 0.435 232 A N -0.595 122.166 122.820 -0.099 0.000 1.969 232 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 232 A C 2.264 179.823 177.584 -0.043 0.000 1.169 232 A CA 1.744 53.740 52.037 -0.067 0.000 0.635 232 A CB -0.719 18.243 19.000 -0.064 0.000 0.810 232 A HN 0.491 nan 8.150 nan 0.000 0.445 233 I N -0.475 120.077 120.570 -0.029 0.000 2.202 233 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 233 I C 1.541 177.638 176.117 -0.034 0.000 1.091 233 I CA 0.580 61.865 61.300 -0.025 0.000 1.368 233 I CB -0.315 37.681 38.000 -0.006 0.000 1.058 233 I HN 0.384 nan 8.210 nan 0.000 0.410 237 S N 0.918 116.577 115.700 -0.069 0.000 2.469 237 S HA -0.006 4.464 4.470 -0.000 0.000 0.238 237 S C 1.491 176.041 174.600 -0.082 0.000 0.998 237 S CA 1.466 59.608 58.200 -0.097 0.000 0.957 237 S CB 0.012 63.147 63.200 -0.108 0.000 0.764 237 S HN 0.494 nan 8.310 nan 0.000 0.514 238 A N 0.690 123.476 122.820 -0.057 0.000 2.508 238 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 238 A C 1.406 178.972 177.584 -0.031 0.000 1.226 238 A CA -0.406 51.603 52.037 -0.045 0.000 0.947 238 A CB -0.421 18.556 19.000 -0.039 0.000 1.079 238 A HN 0.589 nan 8.150 nan 0.000 0.531 239 I N -3.321 117.232 120.570 -0.028 0.000 3.334 239 I HA 0.110 4.280 4.170 -0.000 0.000 0.282 239 I C 1.343 177.454 176.117 -0.010 0.000 1.313 239 I CA 1.061 62.350 61.300 -0.018 0.000 1.396 239 I CB -0.153 37.837 38.000 -0.017 0.000 1.054 239 I HN 0.091 nan 8.210 nan 0.000 0.495 240 G N 0.916 109.710 108.800 -0.009 0.000 2.880 240 G HA2 0.332 4.292 3.960 -0.000 0.000 0.209 240 G HA3 0.332 4.292 3.960 -0.000 0.000 0.209 240 G C 1.181 176.080 174.900 -0.002 0.000 1.157 240 G CA 0.417 45.518 45.100 0.001 0.000 0.779 240 G HN 0.759 nan 8.290 nan 0.000 0.539 241 G N -1.304 107.490 108.800 -0.009 0.000 2.154 241 G HA2 0.202 4.162 3.960 -0.000 0.000 0.186 241 G HA3 0.202 4.162 3.960 -0.000 0.000 0.186 241 G C 0.509 175.401 174.900 -0.014 0.000 1.000 241 G CA 0.163 45.258 45.100 -0.009 0.000 0.664 241 G HN 1.123 nan 8.290 nan 0.000 0.513 242 A N -0.188 122.620 122.820 -0.020 0.000 2.346 242 A HA 0.638 4.958 4.320 -0.000 0.000 0.255 242 A C 0.707 178.275 177.584 -0.026 0.000 1.113 242 A CA 0.073 52.093 52.037 -0.027 0.000 0.798 242 A CB 0.377 19.352 19.000 -0.042 0.000 1.073 242 A HN 0.304 nan 8.150 nan 0.000 0.502 243 E N -1.057 119.127 120.200 -0.028 0.000 2.342 243 E HA 0.463 4.813 4.350 -0.000 0.000 0.257 243 E C -0.020 176.564 176.600 -0.026 0.000 1.150 243 E CA -0.146 56.240 56.400 -0.023 0.000 0.926 243 E CB 1.305 30.993 29.700 -0.021 0.000 1.074 243 E HN 0.754 nan 8.360 nan 0.000 0.449 244 V N -3.521 116.381 119.914 -0.019 0.000 3.160 244 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 244 V C 0.577 176.665 176.094 -0.009 0.000 1.181 244 V CA -0.055 62.235 62.300 -0.017 0.000 1.047 244 V CB 0.967 32.781 31.823 -0.014 0.000 1.068 244 V HN 0.882 nan 8.190 nan 0.000 0.441 245 G N 2.034 110.833 108.800 -0.002 0.000 2.582 245 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.288 245 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.288 245 G C 1.012 175.913 174.900 0.000 0.000 1.247 245 G CA 1.474 46.577 45.100 0.005 0.000 0.972 245 G HN 2.494 nan 8.290 nan 0.000 0.557 246 T N -1.116 113.439 114.554 0.001 0.000 3.118 246 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 246 T C 1.674 176.370 174.700 -0.007 0.000 1.139 246 T CA 1.671 63.770 62.100 -0.002 0.000 1.085 246 T CB 0.002 68.869 68.868 -0.001 0.000 0.934 246 T HN 0.555 nan 8.240 nan 0.000 0.518 247 K N 1.282 121.677 120.400 -0.008 0.000 2.487 247 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 247 K C 0.106 176.696 176.600 -0.016 0.000 1.027 247 K CA 0.005 56.285 56.287 -0.012 0.000 1.054 247 K CB 0.170 32.664 32.500 -0.011 0.000 0.824 247 K HN 0.330 nan 8.250 nan 0.000 0.510 248 V N 3.335 123.238 119.914 -0.017 0.000 2.427 248 V HA 0.081 4.201 4.120 -0.000 0.000 0.268 248 V C 0.286 176.366 176.094 -0.024 0.000 1.046 248 V CA 0.102 62.388 62.300 -0.024 0.000 0.970 248 V CB 0.475 32.282 31.823 -0.026 0.000 1.001 248 V HN 0.121 nan 8.190 nan 0.000 0.476 249 K N 2.840 123.223 120.400 -0.028 0.000 2.444 249 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 249 K C 0.700 177.278 176.600 -0.036 0.000 0.993 249 K CA -0.433 55.837 56.287 -0.029 0.000 0.847 249 K CB 2.126 34.610 32.500 -0.026 0.000 1.340 249 K HN 0.787 nan 8.250 nan 0.000 0.446 250 G N 0.960 109.735 108.800 -0.040 0.000 2.221 250 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 250 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 250 G C 0.581 175.447 174.900 -0.057 0.000 1.041 250 G CA 1.118 46.187 45.100 -0.052 0.000 0.807 250 G HN 0.703 nan 8.290 nan 0.000 0.502 251 T N -4.900 109.625 114.554 -0.049 0.000 3.044 251 T HA 0.620 4.970 4.350 -0.000 0.000 0.250 251 T C 1.579 176.226 174.700 -0.087 0.000 1.081 251 T CA 1.225 63.304 62.100 -0.036 0.000 1.040 251 T CB 0.657 69.521 68.868 -0.007 0.000 0.962 251 T HN 1.523 nan 8.240 nan 0.000 0.506 252 A N 0.676 123.442 122.820 -0.091 0.000 2.716 252 A HA 0.413 4.733 4.320 -0.000 0.000 0.252 252 A C 0.190 177.721 177.584 -0.088 0.000 1.144 252 A CA -0.496 51.474 52.037 -0.111 0.000 0.995 252 A CB 0.254 19.205 19.000 -0.082 0.000 1.252 252 A HN 0.310 nan 8.150 nan 0.000 0.593 253 N N 1.035 119.688 118.700 -0.079 0.000 2.573 253 N HA 0.314 5.054 4.740 -0.000 0.000 0.262 253 N C -2.382 173.083 175.510 -0.075 0.000 1.029 253 N CA -1.924 51.087 53.050 -0.066 0.000 0.882 253 N CB 2.137 40.595 38.487 -0.048 0.000 1.204 253 N HN -0.075 nan 8.380 nan 0.000 0.519 254 P HA -0.074 nan 4.420 nan 0.000 0.226 254 P C 0.231 177.489 177.300 -0.071 0.000 1.146 254 P CA 1.107 64.150 63.100 -0.094 0.000 0.773 254 P CB 0.513 32.158 31.700 -0.092 0.000 0.772 255 E N -0.397 119.770 120.200 -0.055 0.000 2.435 255 E HA 0.024 4.373 4.350 -0.000 0.000 0.195 255 E C 0.348 176.925 176.600 -0.038 0.000 1.029 255 E CA 0.258 56.633 56.400 -0.042 0.000 0.865 255 E CB 0.112 29.792 29.700 -0.033 0.000 0.833 255 E HN 0.444 nan 8.360 nan 0.000 0.510 256 E N 0.914 121.087 120.200 -0.044 0.000 2.195 256 E HA 0.265 4.615 4.350 -0.000 0.000 0.271 256 E C -0.641 175.933 176.600 -0.042 0.000 0.923 256 E CA -0.701 55.676 56.400 -0.038 0.000 0.790 256 E CB 1.709 31.388 29.700 -0.036 0.000 1.155 256 E HN -0.090 nan 8.360 nan 0.000 0.402 257 R N 1.844 122.324 120.500 -0.034 0.000 2.442 257 R HA 0.122 4.462 4.340 -0.000 0.000 0.291 257 R C -0.661 175.618 176.300 -0.035 0.000 1.069 257 R CA -0.291 55.789 56.100 -0.033 0.000 1.022 257 R CB 0.490 30.776 30.300 -0.024 0.000 0.976 257 R HN 0.530 nan 8.270 nan 0.000 0.443 258 C N 3.765 123.042 119.300 -0.038 0.000 2.632 258 C HA 0.149 4.609 4.460 -0.000 0.000 0.415 258 C C 1.745 176.714 174.990 -0.035 0.000 1.332 258 C CA 0.068 59.062 59.018 -0.040 0.000 1.874 258 C CB -0.084 27.631 27.740 -0.043 0.000 2.596 258 C HN 0.922 nan 8.230 nan 0.000 0.590 259 T N 1.131 115.662 114.554 -0.037 0.000 3.040 259 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 259 T C 0.283 174.956 174.700 -0.045 0.000 1.005 259 T CA -0.382 61.698 62.100 -0.034 0.000 0.906 259 T CB -0.154 68.697 68.868 -0.028 0.000 1.082 259 T HN 0.850 nan 8.240 nan 0.000 0.531 260 K N 1.009 121.372 120.400 -0.060 0.000 2.230 260 K HA 0.580 4.900 4.320 -0.000 0.000 0.253 260 K C 0.401 176.944 176.600 -0.094 0.000 1.008 260 K CA -0.447 55.789 56.287 -0.085 0.000 0.910 260 K CB 0.257 32.687 32.500 -0.117 0.000 0.994 260 K HN 0.153 nan 8.250 nan 0.000 0.495 261 G N 0.519 109.251 108.800 -0.113 0.000 2.533 261 G HA2 0.446 4.406 3.960 -0.000 0.000 0.304 261 G HA3 0.446 4.406 3.960 -0.000 0.000 0.304 261 G C -1.514 173.279 174.900 -0.178 0.000 1.263 261 G CA -0.805 44.228 45.100 -0.111 0.000 0.964 261 G HN 0.681 nan 8.290 nan 0.000 0.479 262 D N 0.011 120.313 120.400 -0.164 0.000 2.527 262 D HA 0.505 5.145 4.640 -0.000 0.000 0.233 262 D C -0.872 175.256 176.300 -0.287 0.000 1.063 262 D CA -0.349 53.473 54.000 -0.297 0.000 0.880 262 D CB 2.817 43.452 40.800 -0.275 0.000 1.457 262 D HN 0.172 nan 8.370 nan 0.000 0.475 263 L N 1.556 122.496 121.223 -0.472 0.000 2.409 263 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 263 L C -1.602 174.968 176.870 -0.499 0.000 0.980 263 L CA -0.647 54.008 54.840 -0.309 0.000 0.826 263 L CB 1.211 43.177 42.059 -0.155 0.000 1.268 263 L HN 0.303 nan 8.230 nan 0.000 0.407 264 F N 5.006 124.970 119.950 0.023 0.000 2.467 264 F HA 0.563 5.090 4.527 -0.000 0.000 0.336 264 F C 0.118 175.930 175.800 0.021 0.000 1.123 264 F CA -0.501 57.516 58.000 0.028 0.000 0.964 264 F CB 1.745 40.757 39.000 0.021 0.000 1.136 264 F HN 0.169 nan 8.300 nan 0.000 0.447 265 I N 2.615 123.285 120.570 0.167 0.000 2.530 265 I HA 0.779 4.949 4.170 -0.000 0.000 0.297 265 I C -0.562 175.612 176.117 0.095 0.000 1.011 265 I CA -0.915 60.445 61.300 0.101 0.000 1.107 265 I CB 2.094 40.124 38.000 0.050 0.000 1.285 265 I HN 0.683 nan 8.210 nan 0.000 0.436 266 A N 6.878 129.733 122.820 0.058 0.000 2.356 266 A HA 0.866 5.186 4.320 -0.000 0.000 0.310 266 A C -0.945 176.638 177.584 -0.001 0.000 1.075 266 A CA -0.413 51.645 52.037 0.035 0.000 0.746 266 A CB 0.937 19.956 19.000 0.033 0.000 1.221 266 A HN 0.635 nan 8.150 nan 0.000 0.443 267 I N 2.227 122.781 120.570 -0.027 0.000 2.436 267 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 267 I C -0.455 175.618 176.117 -0.074 0.000 1.010 267 I CA -0.698 60.565 61.300 -0.061 0.000 1.098 267 I CB 2.117 40.023 38.000 -0.157 0.000 1.266 267 I HN 0.647 nan 8.210 nan 0.000 0.434 268 N N 8.368 127.086 118.700 0.030 0.000 2.501 268 N HA 0.354 5.094 4.740 -0.000 0.000 0.245 268 N C -2.059 173.567 175.510 0.193 0.000 0.974 268 N CA -2.429 50.670 53.050 0.082 0.000 0.941 268 N CB 1.618 40.187 38.487 0.136 0.000 1.122 268 N HN 0.171 nan 8.380 nan 0.000 0.507 269 P HA -0.141 nan 4.420 nan 0.000 0.220 269 P C 0.818 178.206 177.300 0.146 0.000 1.144 269 P CA 0.876 63.917 63.100 -0.099 0.000 0.800 269 P CB 0.450 31.871 31.700 -0.464 0.000 0.772 270 E N -1.162 119.131 120.200 0.156 0.000 2.204 270 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 270 E C 1.174 177.762 176.600 -0.019 0.000 0.990 270 E CA 1.117 57.560 56.400 0.072 0.000 0.821 270 E CB -0.967 28.750 29.700 0.028 0.000 0.750 270 E HN 0.240 nan 8.360 nan 0.000 0.477 271 F N -1.125 118.828 119.950 0.006 0.000 2.797 271 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 271 F C 0.215 175.716 175.800 -0.498 0.000 1.130 271 F CA 0.131 57.991 58.000 -0.233 0.000 1.387 271 F CB 0.186 38.991 39.000 -0.324 0.000 1.107 271 F HN -0.134 nan 8.300 nan 0.000 0.577 275 K N 0.058 120.518 120.400 0.100 0.000 2.001 275 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 275 K C 1.930 178.635 176.600 0.174 0.000 1.050 275 K CA 1.940 58.309 56.287 0.136 0.000 0.934 275 K CB -0.037 32.520 32.500 0.095 0.000 0.718 275 K HN 0.460 nan 8.250 nan 0.000 0.443 276 E N 0.937 121.204 120.200 0.112 0.000 2.051 276 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 276 E C 1.965 178.620 176.600 0.092 0.000 0.991 276 E CA 1.427 57.883 56.400 0.092 0.000 0.799 276 E CB -0.277 29.458 29.700 0.057 0.000 0.748 276 E HN 0.539 nan 8.360 nan 0.000 0.449 277 E N 0.555 120.811 120.200 0.094 0.000 2.110 277 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 277 E C 2.173 178.831 176.600 0.097 0.000 0.988 277 E CA 0.688 57.135 56.400 0.078 0.000 0.804 277 E CB -0.882 28.860 29.700 0.069 0.000 0.745 277 E HN 0.273 nan 8.360 nan 0.000 0.458 278 F N 2.656 122.607 119.950 0.002 0.000 2.095 278 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 278 F C 2.178 177.976 175.800 -0.004 0.000 1.104 278 F CA 1.819 59.805 58.000 -0.022 0.000 1.232 278 F CB -0.070 38.913 39.000 -0.029 0.000 0.987 278 F HN -0.156 nan 8.300 nan 0.000 0.475 279 K N -0.007 120.404 120.400 0.020 0.000 2.063 279 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 279 K C 2.167 178.722 176.600 -0.074 0.000 1.048 279 K CA 1.803 58.060 56.287 -0.050 0.000 0.928 279 K CB -0.247 32.301 32.500 0.081 0.000 0.713 279 K HN 0.309 nan 8.250 nan 0.000 0.442 280 R N 0.900 121.380 120.500 -0.033 0.000 2.096 280 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 280 R C 2.177 178.437 176.300 -0.066 0.000 1.127 280 R CA 1.104 57.189 56.100 -0.025 0.000 0.968 280 R CB -0.117 30.182 30.300 -0.002 0.000 0.861 280 R HN 0.161 nan 8.270 nan 0.000 0.440 281 K N 0.433 120.761 120.400 -0.120 0.000 2.103 281 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 281 K C 2.142 178.612 176.600 -0.217 0.000 1.052 281 K CA 0.920 57.117 56.287 -0.150 0.000 0.945 281 K CB -0.034 32.386 32.500 -0.133 0.000 0.722 281 K HN -0.012 nan 8.250 nan 0.000 0.443 282 V N 2.393 122.091 119.914 -0.359 0.000 2.324 282 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 282 V C 1.673 177.700 176.094 -0.111 0.000 1.060 282 V CA 1.984 64.116 62.300 -0.280 0.000 1.042 282 V CB -0.456 31.171 31.823 -0.327 0.000 0.650 282 V HN 0.272 nan 8.190 nan 0.000 0.450 283 D N -0.451 119.916 120.400 -0.055 0.000 2.144 283 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 283 D C 2.253 178.514 176.300 -0.066 0.000 0.978 283 D CA 1.106 55.123 54.000 0.029 0.000 0.833 283 D CB -0.129 40.749 40.800 0.130 0.000 0.961 283 D HN 0.560 nan 8.370 nan 0.000 0.470 284 E N 0.015 120.175 120.200 -0.067 0.000 2.051 284 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 284 E C 2.030 178.566 176.600 -0.107 0.000 0.991 284 E CA 0.377 56.735 56.400 -0.069 0.000 0.799 284 E CB -0.064 29.604 29.700 -0.054 0.000 0.748 284 E HN 0.081 nan 8.360 nan 0.000 0.449 285 L N 1.075 122.226 121.223 -0.119 0.000 1.989 285 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 285 L C 2.050 178.824 176.870 -0.160 0.000 1.071 285 L CA 1.700 56.470 54.840 -0.117 0.000 0.749 285 L CB -0.487 41.508 42.059 -0.107 0.000 0.890 285 L HN 0.136 nan 8.230 nan 0.000 0.431 286 L N -0.861 120.219 121.223 -0.239 0.000 2.093 286 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 286 L C 2.372 178.873 176.870 -0.616 0.000 1.085 286 L CA 1.298 55.908 54.840 -0.382 0.000 0.755 286 L CB -0.858 40.946 42.059 -0.424 0.000 0.904 286 L HN 0.356 nan 8.230 nan 0.000 0.435 287 D N 0.628 120.613 120.400 -0.692 0.000 2.103 287 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 287 D C 2.017 178.205 176.300 -0.187 0.000 0.997 287 D CA 1.566 55.313 54.000 -0.422 0.000 0.833 287 D CB 0.064 40.779 40.800 -0.143 0.000 0.961 287 D HN 0.287 nan 8.370 nan 0.000 0.447 288 E N -0.410 119.706 120.200 -0.140 0.000 2.171 288 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 288 E C 2.286 178.846 176.600 -0.066 0.000 0.997 288 E CA 0.786 57.139 56.400 -0.077 0.000 0.810 288 E CB -0.017 29.644 29.700 -0.065 0.000 0.738 288 E HN 0.369 nan 8.360 nan 0.000 0.467 289 I N 0.056 120.572 120.570 -0.090 0.000 2.494 289 I HA -0.136 4.034 4.170 -0.000 0.000 0.250 289 I C 2.427 178.520 176.117 -0.040 0.000 1.112 289 I CA 0.396 61.663 61.300 -0.056 0.000 1.438 289 I CB -0.300 37.672 38.000 -0.046 0.000 1.111 289 I HN 0.009 nan 8.210 nan 0.000 0.431 290 K N 1.196 121.557 120.400 -0.066 0.000 2.211 290 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 290 K C 1.226 177.837 176.600 0.018 0.000 1.047 290 K CA 1.107 57.390 56.287 -0.006 0.000 0.935 290 K CB -0.126 32.392 32.500 0.029 0.000 0.728 290 K HN 0.401 nan 8.250 nan 0.000 0.452 291 N N 0.320 119.021 118.700 0.002 0.000 2.205 291 N HA -0.034 4.706 4.740 -0.000 0.000 0.201 291 N C 0.259 175.775 175.510 0.009 0.000 1.128 291 N CA 0.033 53.093 53.050 0.017 0.000 0.867 291 N CB 0.492 38.994 38.487 0.025 0.000 0.996 291 N HN 0.084 nan 8.380 nan 0.000 0.503 292 S N 1.395 117.095 115.700 -0.001 0.000 2.572 292 S HA -0.026 4.444 4.470 -0.000 0.000 0.267 292 S C 0.406 175.011 174.600 0.009 0.000 1.361 292 S CA -0.522 57.678 58.200 -0.000 0.000 1.009 292 S CB 0.453 63.648 63.200 -0.007 0.000 0.888 292 S HN 0.304 nan 8.310 nan 0.000 0.553 293 E N 0.966 121.171 120.200 0.008 0.000 2.360 293 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 293 E C -2.578 174.033 176.600 0.018 0.000 1.022 293 E CA -1.696 54.714 56.400 0.015 0.000 0.887 293 E CB -0.457 29.251 29.700 0.013 0.000 0.990 293 E HN 0.451 nan 8.360 nan 0.000 0.426 294 P HA 0.231 nan 4.420 nan 0.000 0.286 294 P C -0.839 176.498 177.300 0.063 0.000 1.261 294 P CA -0.550 62.583 63.100 0.054 0.000 0.821 294 P CB 1.406 33.155 31.700 0.083 0.000 1.013 295 A N 1.737 124.592 122.820 0.059 0.000 2.292 295 A HA 0.158 4.478 4.320 -0.000 0.000 0.265 295 A C 1.337 179.050 177.584 0.215 0.000 1.133 295 A CA -0.056 52.023 52.037 0.070 0.000 0.807 295 A CB -0.461 18.489 19.000 -0.082 0.000 1.102 295 A HN 0.752 nan 8.150 nan 0.000 0.502 296 E N -0.083 120.244 120.200 0.212 0.000 2.476 296 E HA -0.281 4.069 4.350 -0.000 0.000 0.236 296 E C 0.915 177.626 176.600 0.185 0.000 0.891 296 E CA 1.567 58.089 56.400 0.204 0.000 1.021 296 E CB -0.887 28.949 29.700 0.227 0.000 1.055 296 E HN 0.802 nan 8.360 nan 0.000 0.533 297 G N 0.534 109.430 108.800 0.161 0.000 4.873 297 G HA2 0.480 4.440 3.960 -0.000 0.000 0.314 297 G HA3 0.480 4.440 3.960 -0.000 0.000 0.314 297 G C -1.062 173.669 174.900 -0.281 0.000 1.426 297 G CA -0.561 44.499 45.100 -0.067 0.000 1.136 297 G HN 0.093 nan 8.290 nan 0.000 0.589 298 F N 0.133 120.088 119.950 0.009 0.000 2.577 298 F HA 0.492 5.019 4.527 -0.000 0.000 0.318 298 F C 0.274 176.079 175.800 0.009 0.000 1.065 298 F CA -1.133 56.873 58.000 0.009 0.000 0.929 298 F CB 2.219 41.226 39.000 0.011 0.000 1.237 298 F HN 0.324 nan 8.300 nan 0.000 0.468 299 E N 1.618 121.927 120.200 0.181 0.000 2.212 299 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 299 E C -1.258 175.419 176.600 0.128 0.000 0.956 299 E CA -0.768 55.704 56.400 0.120 0.000 0.825 299 E CB 2.333 32.073 29.700 0.066 0.000 1.167 299 E HN 0.498 nan 8.360 nan 0.000 0.400 300 I N 2.558 123.180 120.570 0.087 0.000 2.365 300 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 300 I C -0.399 175.750 176.117 0.053 0.000 1.004 300 I CA -0.657 60.682 61.300 0.064 0.000 1.311 300 I CB 0.655 38.680 38.000 0.041 0.000 1.401 300 I HN 0.368 nan 8.210 nan 0.000 0.491 301 L N 6.404 127.654 121.223 0.044 0.000 2.381 301 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 301 L C -0.450 176.430 176.870 0.016 0.000 0.997 301 L CA -1.037 53.821 54.840 0.030 0.000 0.818 301 L CB 2.015 44.088 42.059 0.022 0.000 1.310 301 L HN 0.339 nan 8.230 nan 0.000 0.416 302 I N 2.452 123.029 120.570 0.013 0.000 2.575 302 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 302 I C -2.033 174.013 176.117 -0.117 0.000 1.085 302 I CA -2.415 58.878 61.300 -0.012 0.000 1.403 302 I CB 0.279 38.297 38.000 0.029 0.000 1.409 302 I HN 0.235 nan 8.210 nan 0.000 0.557 303 P HA 0.197 nan 4.420 nan 0.000 0.264 303 P C 0.787 177.834 177.300 -0.421 0.000 1.193 303 P CA 0.668 63.548 63.100 -0.366 0.000 0.763 303 P CB 0.576 31.924 31.700 -0.587 0.000 0.810 304 G N 2.656 111.311 108.800 -0.242 0.000 2.218 304 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 304 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 304 G C 1.071 175.894 174.900 -0.128 0.000 0.994 304 G CA 0.268 45.255 45.100 -0.189 0.000 0.637 304 G HN 0.526 nan 8.290 nan 0.000 0.505 305 E N 0.120 120.255 120.200 -0.108 0.000 2.107 305 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 305 E C 2.503 179.062 176.600 -0.067 0.000 0.982 305 E CA 0.945 57.304 56.400 -0.068 0.000 0.809 305 E CB -0.125 29.554 29.700 -0.035 0.000 0.756 305 E HN 0.641 nan 8.360 nan 0.000 0.459 306 I N 1.006 121.536 120.570 -0.067 0.000 2.286 306 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 306 I C 1.904 177.951 176.117 -0.117 0.000 1.115 306 I CA 1.107 62.364 61.300 -0.071 0.000 1.392 306 I CB -0.042 37.928 38.000 -0.051 0.000 1.065 306 I HN 0.076 nan 8.210 nan 0.000 0.418 307 E N 0.283 120.393 120.200 -0.150 0.000 2.107 307 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 307 E C 1.966 178.460 176.600 -0.178 0.000 0.982 307 E CA 0.748 57.005 56.400 -0.238 0.000 0.809 307 E CB -0.127 29.407 29.700 -0.277 0.000 0.756 307 E HN 0.267 nan 8.360 nan 0.000 0.459 308 E N 0.661 120.787 120.200 -0.123 0.000 2.072 308 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 308 E C 1.825 178.375 176.600 -0.083 0.000 0.985 308 E CA 1.104 57.447 56.400 -0.095 0.000 0.801 308 E CB 0.032 29.688 29.700 -0.074 0.000 0.750 308 E HN 0.018 nan 8.360 nan 0.000 0.452 309 R N 0.222 120.675 120.500 -0.078 0.000 2.096 309 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 309 R C 2.021 178.278 176.300 -0.073 0.000 1.127 309 R CA 1.438 57.500 56.100 -0.063 0.000 0.968 309 R CB -0.273 29.997 30.300 -0.051 0.000 0.861 309 R HN 0.182 nan 8.270 nan 0.000 0.440 310 N N 0.671 119.308 118.700 -0.105 0.000 2.142 310 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 310 N C 0.672 176.116 175.510 -0.110 0.000 1.023 310 N CA 0.818 53.796 53.050 -0.119 0.000 0.852 310 N CB -0.144 38.233 38.487 -0.184 0.000 0.998 310 N HN 0.198 nan 8.380 nan 0.000 0.424 314 R N 1.178 121.689 120.500 0.018 0.000 2.476 314 R HA 0.092 4.432 4.340 -0.000 0.000 0.276 314 R C 1.525 177.904 176.300 0.132 0.000 0.941 314 R CA 0.094 56.240 56.100 0.076 0.000 1.088 314 R CB 0.482 30.784 30.300 0.003 0.000 1.216 314 R HN 0.058 nan 8.270 nan 0.000 0.533 315 K N 0.187 120.629 120.400 0.070 0.000 2.283 315 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 315 K C 0.216 176.861 176.600 0.076 0.000 1.048 315 K CA 1.306 57.638 56.287 0.076 0.000 0.948 315 K CB 0.206 32.726 32.500 0.034 0.000 0.742 315 K HN -0.095 nan 8.250 nan 0.000 0.458 316 D N 1.196 121.634 120.400 0.063 0.000 2.319 316 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 316 D C 0.284 176.609 176.300 0.041 0.000 1.094 316 D CA 0.783 54.808 54.000 0.041 0.000 0.856 316 D CB 0.696 41.510 40.800 0.025 0.000 0.915 316 D HN 0.486 nan 8.370 nan 0.000 0.517 317 G N 0.691 109.544 108.800 0.089 0.000 2.525 317 G HA2 0.201 4.161 3.960 -0.000 0.000 0.685 317 G HA3 0.201 4.161 3.960 -0.000 0.000 0.685 317 G C -0.915 174.056 174.900 0.119 0.000 1.285 317 G CA -0.879 44.239 45.100 0.030 0.000 0.849 317 G HN 0.130 nan 8.290 nan 0.000 0.653 318 F N -1.296 118.657 119.950 0.004 0.000 2.626 318 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 318 F C -0.233 175.574 175.800 0.012 0.000 1.088 318 F CA -1.551 56.452 58.000 0.004 0.000 0.949 318 F CB 1.379 40.380 39.000 0.001 0.000 1.322 318 F HN 0.444 nan 8.300 nan 0.000 0.461 319 E N 2.722 123.026 120.200 0.174 0.000 2.338 319 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 319 E C -0.426 176.258 176.600 0.140 0.000 1.029 319 E CA -0.076 56.373 56.400 0.082 0.000 0.872 319 E CB 1.699 31.447 29.700 0.079 0.000 1.015 319 E HN 0.761 nan 8.360 nan 0.000 0.417 320 I N -0.859 119.744 120.570 0.055 0.000 2.892 320 I HA 0.455 4.625 4.170 -0.000 0.000 0.306 320 I C -0.456 175.703 176.117 0.069 0.000 1.078 320 I CA -1.143 60.215 61.300 0.097 0.000 1.032 320 I CB 2.178 40.236 38.000 0.096 0.000 1.229 320 I HN 0.166 nan 8.210 nan 0.000 0.435 321 D N 2.700 123.150 120.400 0.083 0.000 2.387 321 D HA 0.229 4.869 4.640 -0.000 0.000 0.255 321 D C 0.559 176.911 176.300 0.086 0.000 1.081 321 D CA -0.773 53.265 54.000 0.064 0.000 0.994 321 D CB 1.490 42.324 40.800 0.057 0.000 1.127 321 D HN 0.754 nan 8.370 nan 0.000 0.513 322 K N -0.240 120.197 120.400 0.062 0.000 2.097 322 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 322 K C 1.317 178.002 176.600 0.141 0.000 1.049 322 K CA 1.072 57.413 56.287 0.090 0.000 0.933 322 K CB -0.065 32.456 32.500 0.036 0.000 0.717 322 K HN 0.312 nan 8.250 nan 0.000 0.442 323 N N 1.256 120.013 118.700 0.096 0.000 2.036 323 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 323 N C 1.738 177.304 175.510 0.093 0.000 1.037 323 N CA 1.220 54.320 53.050 0.084 0.000 0.855 323 N CB -0.539 37.984 38.487 0.060 0.000 1.033 323 N HN 0.150 nan 8.380 nan 0.000 0.423 324 L N 0.430 121.714 121.223 0.102 0.000 2.046 324 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 324 L C 2.212 179.142 176.870 0.100 0.000 1.077 324 L CA 1.459 56.356 54.840 0.096 0.000 0.747 324 L CB -1.110 41.013 42.059 0.106 0.000 0.896 324 L HN 0.182 nan 8.230 nan 0.000 0.432 325 Y N 0.635 120.952 120.300 0.027 0.000 2.081 325 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 325 Y C 2.445 178.360 175.900 0.026 0.000 1.163 325 Y CA 2.318 60.431 58.100 0.022 0.000 1.135 325 Y CB -0.408 38.060 38.460 0.014 0.000 0.970 325 Y HN 0.371 nan 8.280 nan 0.000 0.498 326 N N 0.364 119.143 118.700 0.132 0.000 2.069 326 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 326 N C 1.794 177.279 175.510 -0.040 0.000 1.031 326 N CA 1.996 55.071 53.050 0.041 0.000 0.852 326 N CB -0.653 37.892 38.487 0.097 0.000 1.018 326 N HN 0.590 nan 8.380 nan 0.000 0.423 327 Q N 0.220 120.013 119.800 -0.012 0.000 2.096 327 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 327 Q C 2.214 178.184 176.000 -0.051 0.000 0.982 327 Q CA 0.908 56.700 55.803 -0.019 0.000 0.850 327 Q CB -0.147 28.593 28.738 0.004 0.000 0.901 327 Q HN 0.386 nan 8.270 nan 0.000 0.422 328 L N 0.490 121.663 121.223 -0.085 0.000 2.027 328 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 328 L C 2.548 179.329 176.870 -0.150 0.000 1.074 328 L CA 1.211 55.989 54.840 -0.103 0.000 0.745 328 L CB -0.498 41.485 42.059 -0.128 0.000 0.898 328 L HN 0.169 nan 8.230 nan 0.000 0.433 329 K N 0.617 120.851 120.400 -0.276 0.000 2.034 329 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 329 K C 2.094 178.640 176.600 -0.090 0.000 1.051 329 K CA 2.273 58.423 56.287 -0.229 0.000 0.931 329 K CB -0.132 32.189 32.500 -0.299 0.000 0.715 329 K HN 0.276 nan 8.250 nan 0.000 0.446 330 E N 0.321 120.482 120.200 -0.066 0.000 2.153 330 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 330 E C 1.978 178.572 176.600 -0.010 0.000 0.988 330 E CA 1.158 57.543 56.400 -0.025 0.000 0.811 330 E CB -0.047 29.644 29.700 -0.015 0.000 0.746 330 E HN 0.412 nan 8.360 nan 0.000 0.466 331 I N 0.525 121.086 120.570 -0.016 0.000 2.226 331 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 331 I C 2.454 178.589 176.117 0.030 0.000 1.100 331 I CA 0.771 62.077 61.300 0.010 0.000 1.374 331 I CB -0.354 37.643 38.000 -0.004 0.000 1.057 331 I HN 0.367 nan 8.210 nan 0.000 0.413 332 C N 0.519 119.826 119.300 0.011 0.000 2.446 332 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 332 C C 2.631 177.641 174.990 0.032 0.000 1.275 332 C CA 0.546 59.585 59.018 0.035 0.000 1.727 332 C CB -1.429 26.345 27.740 0.056 0.000 2.010 332 C HN 0.537 nan 8.230 nan 0.000 0.486 333 N N 1.019 119.727 118.700 0.015 0.000 2.061 333 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 333 N C 1.623 177.140 175.510 0.011 0.000 1.030 333 N CA 1.525 54.583 53.050 0.012 0.000 0.856 333 N CB -0.442 38.048 38.487 0.005 0.000 1.023 333 N HN 0.649 nan 8.380 nan 0.000 0.424 334 E N 0.005 120.213 120.200 0.013 0.000 2.152 334 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 334 E C 1.506 178.102 176.600 -0.007 0.000 0.983 334 E CA 0.482 56.888 56.400 0.009 0.000 0.818 334 E CB 0.049 29.764 29.700 0.025 0.000 0.758 334 E HN 0.334 nan 8.360 nan 0.000 0.467 335 L N -0.462 120.762 121.223 0.001 0.000 2.592 335 L HA 0.214 4.554 4.340 -0.000 0.000 0.227 335 L C 1.106 177.968 176.870 -0.014 0.000 1.127 335 L CA 0.175 54.998 54.840 -0.028 0.000 0.884 335 L CB 0.269 42.324 42.059 -0.006 0.000 1.065 335 L HN 0.220 nan 8.230 nan 0.000 0.457 336 G N 0.891 109.693 108.800 0.004 0.000 2.182 336 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 336 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 336 G C -0.072 174.847 174.900 0.032 0.000 1.042 336 G CA 0.082 45.188 45.100 0.010 0.000 0.775 336 G HN 0.233 nan 8.290 nan 0.000 0.501 337 L N -0.994 120.264 121.223 0.058 0.000 2.335 337 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 337 L C 0.307 177.237 176.870 0.101 0.000 1.016 337 L CA -1.422 53.482 54.840 0.108 0.000 0.805 337 L CB 1.332 43.505 42.059 0.190 0.000 1.311 337 L HN 0.093 nan 8.230 nan 0.000 0.456 338 N N 0.094 118.865 118.700 0.119 0.000 2.442 338 N HA 0.220 4.960 4.740 -0.000 0.000 0.274 338 N C 0.302 175.884 175.510 0.121 0.000 1.002 338 N CA -0.432 52.659 53.050 0.069 0.000 0.910 338 N CB 1.340 39.827 38.487 -0.000 0.000 1.244 338 N HN 0.618 nan 8.380 nan 0.000 0.492 339 I N 3.170 123.818 120.570 0.131 0.000 2.315 339 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 339 I C 1.379 177.579 176.117 0.138 0.000 1.125 339 I CA 1.689 63.095 61.300 0.177 0.000 1.392 339 I CB 0.056 38.017 38.000 -0.064 0.000 1.065 339 I HN 0.676 nan 8.210 nan 0.000 0.424 340 E N -0.039 120.196 120.200 0.058 0.000 2.401 340 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 340 E C 1.115 177.667 176.600 -0.080 0.000 1.023 340 E CA 0.787 57.204 56.400 0.029 0.000 0.859 340 E CB -0.154 29.561 29.700 0.026 0.000 0.780 340 E HN 0.561 nan 8.360 nan 0.000 0.523 341 D N -1.036 119.217 120.400 -0.244 0.000 2.347 341 D HA -0.049 4.591 4.640 -0.000 0.000 0.213 341 D C 0.649 176.572 176.300 -0.628 0.000 0.985 341 D CA 0.853 54.537 54.000 -0.527 0.000 0.879 341 D CB 0.278 40.565 40.800 -0.855 0.000 0.919 341 D HN 0.367 nan 8.370 nan 0.000 0.526 342 Y N -0.935 119.362 120.300 -0.005 0.000 2.494 342 Y HA 0.349 4.899 4.550 -0.000 0.000 0.271 342 Y C 0.782 176.676 175.900 -0.009 0.000 1.113 342 Y CA -0.271 57.819 58.100 -0.017 0.000 1.240 342 Y CB 1.392 39.832 38.460 -0.033 0.000 1.268 342 Y HN -0.246 nan 8.280 nan 0.000 0.510 343 I N 2.559 123.228 120.570 0.165 0.000 2.439 343 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 343 I C -0.777 175.402 176.117 0.103 0.000 1.021 343 I CA -0.540 60.843 61.300 0.140 0.000 1.091 343 I CB 1.623 39.778 38.000 0.258 0.000 1.242 343 I HN 0.158 nan 8.210 nan 0.000 0.439 344 E N 0.000 120.222 120.200 0.036 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.405 56.400 0.008 0.000 0.976 344 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440