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 2z7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELQNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.680 174.700 -0.033 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 P HA 0.211 nan 4.420 nan 0.000 0.261 2 P C 0.640 177.917 177.300 -0.038 0.000 1.173 2 P CA 0.024 63.082 63.100 -0.071 0.000 0.760 2 P CB 0.426 32.060 31.700 -0.109 0.000 0.783 3 A N 3.165 125.972 122.820 -0.022 0.000 1.930 3 A HA -0.072 4.243 4.320 -0.008 0.000 0.217 3 A C 0.694 178.344 177.584 0.110 0.000 1.175 3 A CA 1.154 53.228 52.037 0.062 0.000 0.627 3 A CB -0.540 18.513 19.000 0.087 0.000 0.815 3 A HN 0.525 nan 8.150 nan 0.000 0.443 4 F N 0.216 120.000 119.950 -0.277 0.000 2.949 4 F HA 0.397 4.919 4.527 -0.008 0.000 0.376 4 F C -0.797 174.826 175.800 -0.295 0.000 1.205 4 F CA -1.938 55.861 58.000 -0.334 0.000 1.155 4 F CB 1.032 39.578 39.000 -0.757 0.000 1.495 4 F HN -0.005 nan 8.300 nan 0.000 0.551 5 D N 4.945 125.122 120.400 -0.371 0.000 3.032 5 D HA 0.152 4.787 4.640 -0.008 0.000 0.241 5 D C -0.390 175.632 176.300 -0.464 0.000 1.196 5 D CA 0.445 54.231 54.000 -0.355 0.000 0.927 5 D CB 0.027 40.712 40.800 -0.193 0.000 1.129 5 D HN 0.298 nan 8.370 nan 0.000 0.458 6 K N -0.019 119.923 120.400 -0.763 0.000 2.439 6 K HA 0.509 4.824 4.320 -0.008 0.000 0.260 6 K C -2.770 173.638 176.600 -0.320 0.000 1.032 6 K CA -2.079 53.877 56.287 -0.551 0.000 0.882 6 K CB -0.071 31.992 32.500 -0.728 0.000 1.420 6 K HN -0.157 nan 8.250 nan 0.000 0.455 7 P HA 0.130 nan 4.420 nan 0.000 0.266 7 P C -0.809 176.569 177.300 0.131 0.000 1.195 7 P CA 0.223 63.321 63.100 -0.005 0.000 0.768 7 P CB 0.467 32.144 31.700 -0.037 0.000 0.838 8 K N 0.864 121.314 120.400 0.083 0.000 2.395 8 K HA 0.664 4.979 4.320 -0.008 0.000 0.247 8 K C -1.319 175.363 176.600 0.136 0.000 0.973 8 K CA -1.002 55.384 56.287 0.164 0.000 0.828 8 K CB 2.041 34.582 32.500 0.067 0.000 1.272 8 K HN 0.050 nan 8.250 nan 0.000 0.439 9 V N 1.449 121.472 119.914 0.180 0.000 2.487 9 V HA 0.317 4.432 4.120 -0.008 0.000 0.298 9 V C -0.919 175.264 176.094 0.148 0.000 1.028 9 V CA -0.671 61.725 62.300 0.160 0.000 0.860 9 V CB 1.538 33.460 31.823 0.165 0.000 0.991 9 V HN 0.760 nan 8.190 nan 0.000 0.427 10 E N 3.756 124.011 120.200 0.092 0.000 2.191 10 E HA 0.529 4.875 4.350 -0.008 0.000 0.263 10 E C -0.257 176.369 176.600 0.043 0.000 0.881 10 E CA -0.505 55.956 56.400 0.102 0.000 0.757 10 E CB 1.669 31.439 29.700 0.116 0.000 1.147 10 E HN 0.670 nan 8.360 nan 0.000 0.414 11 L N 3.036 124.304 121.223 0.074 0.000 2.638 11 L HA 0.262 4.597 4.340 -0.008 0.000 0.232 11 L C 0.504 177.403 176.870 0.049 0.000 1.099 11 L CA -0.057 54.789 54.840 0.011 0.000 0.883 11 L CB 0.294 42.328 42.059 -0.043 0.000 1.136 11 L HN 0.574 nan 8.230 nan 0.000 0.492 12 H N 0.550 119.642 119.070 0.038 0.000 2.645 12 H HA 0.565 5.116 4.556 -0.008 0.000 0.257 12 H C -1.514 173.872 175.328 0.095 0.000 1.269 12 H CA -0.238 55.821 56.048 0.018 0.000 1.409 12 H CB 1.293 31.042 29.762 -0.021 0.000 1.434 12 H HN -0.168 nan 8.280 nan 0.000 0.505 13 V N 5.680 125.688 119.914 0.157 0.000 2.752 13 V HA 0.211 4.326 4.120 -0.008 0.000 0.302 13 V C -1.153 174.989 176.094 0.079 0.000 1.133 13 V CA -0.637 61.823 62.300 0.266 0.000 0.919 13 V CB 1.683 33.723 31.823 0.362 0.000 1.026 13 V HN 0.796 nan 8.190 nan 0.000 0.429 14 H N 6.227 125.478 119.070 0.301 0.000 2.690 14 H HA 0.203 4.754 4.556 -0.008 0.000 0.314 14 H C 0.697 176.108 175.328 0.139 0.000 1.069 14 H CA -0.033 56.160 56.048 0.241 0.000 1.436 14 H CB 2.199 32.169 29.762 0.346 0.000 1.462 14 H HN 0.670 nan 8.280 nan 0.000 0.511 15 L N 3.605 124.892 121.223 0.107 0.000 2.017 15 L HA -0.184 4.152 4.340 -0.008 0.000 0.208 15 L C 1.653 178.589 176.870 0.109 0.000 1.073 15 L CA 1.907 56.696 54.840 -0.085 0.000 0.745 15 L CB -0.506 41.410 42.059 -0.238 0.000 0.894 15 L HN 0.677 nan 8.230 nan 0.000 0.432 16 D N -1.336 119.209 120.400 0.242 0.000 2.378 16 D HA 0.010 4.645 4.640 -0.008 0.000 0.227 16 D C 1.516 178.077 176.300 0.436 0.000 1.012 16 D CA 0.892 55.087 54.000 0.325 0.000 0.905 16 D CB -0.639 40.377 40.800 0.361 0.000 0.895 16 D HN 0.414 nan 8.370 nan 0.000 0.532 17 G N -1.042 107.980 108.800 0.369 0.000 3.735 17 G HA2 0.456 4.411 3.960 -0.008 0.000 0.283 17 G HA3 0.456 4.411 3.960 -0.008 0.000 0.283 17 G C 0.200 175.213 174.900 0.189 0.000 1.007 17 G CA -0.100 45.172 45.100 0.287 0.000 0.821 17 G HN 0.388 nan 8.290 nan 0.000 0.505 18 A N 0.948 123.880 122.820 0.187 0.000 3.410 18 A HA 0.699 5.014 4.320 -0.008 0.000 0.276 18 A C -0.539 177.133 177.584 0.146 0.000 0.995 18 A CA -0.292 51.868 52.037 0.207 0.000 0.934 18 A CB -0.063 19.188 19.000 0.417 0.000 1.191 18 A HN 0.194 nan 8.150 nan 0.000 0.511 19 I N 0.100 120.679 120.570 0.015 0.000 2.646 19 I HA 0.337 4.502 4.170 -0.008 0.000 0.299 19 I C -0.089 175.992 176.117 -0.059 0.000 1.036 19 I CA -0.939 60.354 61.300 -0.012 0.000 1.074 19 I CB 2.384 40.354 38.000 -0.050 0.000 1.258 19 I HN 0.232 nan 8.210 nan 0.000 0.430 20 K N 5.302 125.688 120.400 -0.023 0.000 2.322 20 K HA 0.178 4.493 4.320 -0.008 0.000 0.283 20 K C -1.825 174.747 176.600 -0.047 0.000 1.042 20 K CA -1.204 55.062 56.287 -0.034 0.000 0.958 20 K CB 0.793 33.285 32.500 -0.014 0.000 0.984 20 K HN 0.233 nan 8.250 nan 0.000 0.473 21 P HA -0.224 nan 4.420 nan 0.000 0.215 21 P C 0.405 177.694 177.300 -0.019 0.000 1.157 21 P CA 1.335 64.392 63.100 -0.072 0.000 0.874 21 P CB 0.297 31.955 31.700 -0.071 0.000 0.790 22 E N -1.039 119.157 120.200 -0.007 0.000 2.065 22 E HA -0.180 4.165 4.350 -0.008 0.000 0.201 22 E C 2.033 178.671 176.600 0.063 0.000 1.016 22 E CA 1.961 58.373 56.400 0.020 0.000 0.818 22 E CB -1.658 28.045 29.700 0.005 0.000 0.749 22 E HN 0.227 nan 8.360 nan 0.000 0.453 23 T N 0.598 115.189 114.554 0.060 0.000 2.788 23 T HA -0.095 4.250 4.350 -0.008 0.000 0.268 23 T C 1.896 176.763 174.700 0.278 0.000 1.044 23 T CA 1.038 63.219 62.100 0.136 0.000 1.139 23 T CB -0.242 68.708 68.868 0.137 0.000 0.867 23 T HN 0.098 nan 8.240 nan 0.000 0.454 24 I N 0.187 120.853 120.570 0.161 0.000 2.202 24 I HA -0.118 4.047 4.170 -0.008 0.000 0.242 24 I C 2.263 178.476 176.117 0.159 0.000 1.091 24 I CA 0.947 62.343 61.300 0.160 0.000 1.368 24 I CB -0.274 37.748 38.000 0.037 0.000 1.058 24 I HN 0.164 nan 8.210 nan 0.000 0.410 25 L N -0.072 121.209 121.223 0.095 0.000 2.046 25 L HA -0.265 4.070 4.340 -0.008 0.000 0.208 25 L C 2.506 179.413 176.870 0.062 0.000 1.077 25 L CA 1.750 56.624 54.840 0.057 0.000 0.747 25 L CB -0.757 41.317 42.059 0.024 0.000 0.896 25 L HN 0.240 nan 8.230 nan 0.000 0.432 26 Y N -1.178 119.089 120.300 -0.056 0.000 2.097 26 Y HA -0.347 4.197 4.550 -0.008 0.000 0.282 26 Y C 2.166 177.945 175.900 -0.202 0.000 1.152 26 Y CA 1.955 59.954 58.100 -0.169 0.000 1.136 26 Y CB -0.592 37.694 38.460 -0.290 0.000 0.975 26 Y HN 0.215 nan 8.280 nan 0.000 0.498 27 Y N -0.052 120.392 120.300 0.241 0.000 2.457 27 Y HA 0.066 4.611 4.550 -0.008 0.000 0.292 27 Y C 2.617 178.518 175.900 0.002 0.000 1.125 27 Y CA 0.922 59.090 58.100 0.114 0.000 1.254 27 Y CB -0.859 37.716 38.460 0.192 0.000 1.012 27 Y HN 0.226 nan 8.280 nan 0.000 0.555 28 G N 0.821 109.703 108.800 0.137 0.000 2.421 28 G HA2 -0.260 3.696 3.960 -0.008 0.000 0.216 28 G HA3 -0.260 3.696 3.960 -0.008 0.000 0.216 28 G C 1.683 176.583 174.900 -0.001 0.000 1.171 28 G CA 1.178 46.318 45.100 0.067 0.000 0.775 28 G HN 0.477 nan 8.290 nan 0.000 0.543 29 K N -0.206 120.157 120.400 -0.063 0.000 2.076 29 K HA 0.130 4.445 4.320 -0.008 0.000 0.204 29 K C 2.331 178.849 176.600 -0.138 0.000 1.051 29 K CA 0.373 56.601 56.287 -0.099 0.000 0.949 29 K CB -0.239 32.188 32.500 -0.121 0.000 0.726 29 K HN 0.049 nan 8.250 nan 0.000 0.443 30 R N 1.343 121.696 120.500 -0.244 0.000 2.237 30 R HA -0.028 4.307 4.340 -0.008 0.000 0.219 30 R C 1.109 177.355 176.300 -0.090 0.000 1.080 30 R CA 1.037 56.988 56.100 -0.249 0.000 0.995 30 R CB 0.057 30.060 30.300 -0.496 0.000 0.875 30 R HN 0.433 nan 8.270 nan 0.000 0.462 31 R N -1.439 119.046 120.500 -0.024 0.000 2.698 31 R HA 0.178 4.513 4.340 -0.008 0.000 0.422 31 R C 0.092 176.405 176.300 0.021 0.000 1.073 31 R CA 0.227 56.340 56.100 0.022 0.000 1.054 31 R CB 0.210 30.557 30.300 0.077 0.000 1.373 31 R HN -0.007 nan 8.270 nan 0.000 0.593 32 G N 2.400 111.201 108.800 0.000 0.000 2.306 32 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.274 32 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.274 32 G C -0.120 174.793 174.900 0.021 0.000 0.890 32 G CA 0.229 45.332 45.100 0.005 0.000 1.298 32 G HN 0.437 nan 8.290 nan 0.000 0.445 33 I N 0.835 121.420 120.570 0.025 0.000 2.410 33 I HA 0.524 4.689 4.170 -0.008 0.000 0.286 33 I C 0.903 177.040 176.117 0.032 0.000 1.009 33 I CA -1.209 60.114 61.300 0.037 0.000 1.111 33 I CB 1.068 39.099 38.000 0.051 0.000 1.262 33 I HN 0.516 nan 8.210 nan 0.000 0.443 34 A N 6.819 129.660 122.820 0.035 0.000 2.584 34 A HA 0.261 4.576 4.320 -0.008 0.000 0.239 34 A C -0.523 177.080 177.584 0.032 0.000 1.043 34 A CA 0.493 52.550 52.037 0.032 0.000 0.756 34 A CB -0.026 19.000 19.000 0.043 0.000 0.963 34 A HN 0.560 nan 8.150 nan 0.000 0.511 35 L N 4.403 125.631 121.223 0.008 0.000 2.470 35 L HA 0.482 4.817 4.340 -0.008 0.000 0.268 35 L C -1.525 175.306 176.870 -0.065 0.000 0.964 35 L CA -1.272 53.555 54.840 -0.022 0.000 0.839 35 L CB 1.639 43.685 42.059 -0.022 0.000 1.276 35 L HN 0.484 nan 8.230 nan 0.000 0.403 36 P HA -0.193 nan 4.420 nan 0.000 0.219 36 P C -0.184 177.042 177.300 -0.123 0.000 1.159 36 P CA 2.036 65.019 63.100 -0.194 0.000 0.944 36 P CB 0.178 31.576 31.700 -0.503 0.000 0.792 37 A N -1.723 121.017 122.820 -0.134 0.000 2.468 37 A HA 0.493 4.808 4.320 -0.008 0.000 0.277 37 A C 0.386 177.933 177.584 -0.062 0.000 1.203 37 A CA -0.246 51.740 52.037 -0.084 0.000 0.932 37 A CB 0.566 19.514 19.000 -0.087 0.000 1.438 37 A HN 0.037 nan 8.150 nan 0.000 0.468 38 D N -0.980 119.393 120.400 -0.046 0.000 2.563 38 D HA 0.150 4.785 4.640 -0.008 0.000 0.256 38 D C -0.690 175.592 176.300 -0.030 0.000 1.400 38 D CA 0.429 54.408 54.000 -0.035 0.000 0.800 38 D CB 0.780 41.563 40.800 -0.029 0.000 1.145 38 D HN 0.494 nan 8.370 nan 0.000 0.501 39 T N 0.137 114.671 114.554 -0.033 0.000 2.840 39 T HA 0.378 4.723 4.350 -0.008 0.000 0.287 39 T C -2.081 172.600 174.700 -0.031 0.000 0.991 39 T CA -2.023 60.061 62.100 -0.026 0.000 0.964 39 T CB 2.136 70.990 68.868 -0.023 0.000 0.954 39 T HN -0.321 nan 8.240 nan 0.000 0.438 40 P HA -0.193 nan 4.420 nan 0.000 0.217 40 P C 1.231 178.511 177.300 -0.033 0.000 1.158 40 P CA 1.438 64.520 63.100 -0.029 0.000 0.887 40 P CB 0.223 31.911 31.700 -0.020 0.000 0.792 41 E N -0.210 119.975 120.200 -0.024 0.000 2.058 41 E HA -0.278 4.067 4.350 -0.008 0.000 0.194 41 E C 2.061 178.647 176.600 -0.023 0.000 0.997 41 E CA 1.548 57.936 56.400 -0.020 0.000 0.801 41 E CB -0.450 29.242 29.700 -0.013 0.000 0.746 41 E HN 0.074 nan 8.360 nan 0.000 0.450 42 E N 0.066 120.249 120.200 -0.027 0.000 2.150 42 E HA -0.157 4.188 4.350 -0.008 0.000 0.193 42 E C 1.928 178.496 176.600 -0.052 0.000 0.985 42 E CA 0.845 57.226 56.400 -0.032 0.000 0.814 42 E CB -0.365 29.315 29.700 -0.032 0.000 0.752 42 E HN 0.368 nan 8.360 nan 0.000 0.466 43 L N 0.907 122.091 121.223 -0.065 0.000 2.012 43 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 43 L C 2.289 179.103 176.870 -0.093 0.000 1.073 43 L CA 2.028 56.810 54.840 -0.097 0.000 0.748 43 L CB -0.755 41.250 42.059 -0.091 0.000 0.891 43 L HN 0.258 nan 8.230 nan 0.000 0.431 44 Q N -0.972 118.788 119.800 -0.067 0.000 2.224 44 Q HA -0.197 4.138 4.340 -0.008 0.000 0.203 44 Q C 1.869 177.856 176.000 -0.022 0.000 0.970 44 Q CA 1.554 57.324 55.803 -0.055 0.000 0.865 44 Q CB 0.032 28.748 28.738 -0.036 0.000 0.922 44 Q HN 0.647 nan 8.270 nan 0.000 0.445 45 N N -0.152 118.540 118.700 -0.014 0.000 2.142 45 N HA -0.086 4.649 4.740 -0.008 0.000 0.186 45 N C 1.531 177.052 175.510 0.017 0.000 1.023 45 N CA 1.057 54.115 53.050 0.012 0.000 0.852 45 N CB 0.087 38.580 38.487 0.010 0.000 0.998 45 N HN 0.194 nan 8.380 nan 0.000 0.424 46 I N 0.267 120.827 120.570 -0.016 0.000 2.286 46 I HA -0.137 4.029 4.170 -0.008 0.000 0.245 46 I C 1.642 177.787 176.117 0.047 0.000 1.104 46 I CA 0.913 62.211 61.300 -0.003 0.000 1.397 46 I CB -0.122 37.809 38.000 -0.115 0.000 1.072 46 I HN 0.136 nan 8.210 nan 0.000 0.417 47 I N 0.525 121.091 120.570 -0.008 0.000 2.406 47 I HA -0.044 4.121 4.170 -0.008 0.000 0.249 47 I C 1.640 177.759 176.117 0.005 0.000 1.122 47 I CA 0.261 61.572 61.300 0.019 0.000 1.431 47 I CB -0.706 37.241 38.000 -0.088 0.000 1.087 47 I HN 0.145 nan 8.210 nan 0.000 0.424 48 G N 1.797 110.606 108.800 0.014 0.000 2.606 48 G HA2 0.468 4.423 3.960 -0.008 0.000 0.252 48 G HA3 0.468 4.423 3.960 -0.008 0.000 0.252 48 G C -0.297 174.670 174.900 0.112 0.000 1.206 48 G CA -0.361 44.775 45.100 0.060 0.000 0.861 48 G HN 0.191 nan 8.290 nan 0.000 0.561 49 M N -0.514 119.191 119.600 0.175 0.000 2.531 49 M HA 0.595 5.071 4.480 -0.008 0.000 0.286 49 M C -1.415 175.021 176.300 0.226 0.000 1.232 49 M CA -0.925 54.489 55.300 0.192 0.000 0.877 49 M CB 2.826 35.555 32.600 0.215 0.000 1.726 49 M HN 0.420 nan 8.290 nan 0.000 0.463 50 D N -0.554 119.954 120.400 0.181 0.000 2.562 50 D HA 0.258 4.893 4.640 -0.008 0.000 0.246 50 D C -0.520 175.862 176.300 0.138 0.000 1.347 50 D CA -0.208 53.909 54.000 0.194 0.000 0.800 50 D CB 0.546 41.469 40.800 0.204 0.000 1.111 50 D HN 0.720 nan 8.370 nan 0.000 0.508 51 K N 0.593 121.045 120.400 0.086 0.000 2.525 51 K HA 0.496 4.811 4.320 -0.008 0.000 0.254 51 K C -3.062 173.533 176.600 -0.009 0.000 0.934 51 K CA -1.843 54.456 56.287 0.020 0.000 0.802 51 K CB 2.047 34.568 32.500 0.034 0.000 1.295 51 K HN -0.323 nan 8.250 nan 0.000 0.433 52 P HA -0.061 nan 4.420 nan 0.000 0.266 52 P C -1.221 176.074 177.300 -0.007 0.000 1.186 52 P CA -0.167 62.883 63.100 -0.082 0.000 0.767 52 P CB 0.349 31.959 31.700 -0.151 0.000 0.820 53 L N 1.340 122.580 121.223 0.028 0.000 2.350 53 L HA 0.465 4.800 4.340 -0.008 0.000 0.260 53 L C 0.532 177.439 176.870 0.062 0.000 1.015 53 L CA -0.475 54.409 54.840 0.074 0.000 0.821 53 L CB 1.572 43.730 42.059 0.166 0.000 1.370 53 L HN 0.392 nan 8.230 nan 0.000 0.416 54 T N -1.153 113.441 114.554 0.066 0.000 2.813 54 T HA 0.204 4.549 4.350 -0.008 0.000 0.297 54 T C 1.234 175.998 174.700 0.107 0.000 1.036 54 T CA -0.295 61.837 62.100 0.053 0.000 1.044 54 T CB 0.450 69.342 68.868 0.040 0.000 0.993 54 T HN 0.481 nan 8.240 nan 0.000 0.535 55 L N 2.238 123.511 121.223 0.084 0.000 1.990 55 L HA 0.090 4.425 4.340 -0.008 0.000 0.213 55 L C -0.862 176.125 176.870 0.194 0.000 1.072 55 L CA 1.979 56.905 54.840 0.142 0.000 0.755 55 L CB -1.838 40.267 42.059 0.077 0.000 0.889 55 L HN 0.559 nan 8.230 nan 0.000 0.432 56 P HA -0.140 nan 4.420 nan 0.000 0.214 56 P C 1.039 178.387 177.300 0.079 0.000 1.163 56 P CA 1.867 65.011 63.100 0.073 0.000 0.889 56 P CB -0.086 31.635 31.700 0.036 0.000 0.790 57 D N -1.785 118.669 120.400 0.089 0.000 2.123 57 D HA -0.186 4.450 4.640 -0.008 0.000 0.196 57 D C 1.612 177.978 176.300 0.111 0.000 0.992 57 D CA 0.996 55.041 54.000 0.075 0.000 0.833 57 D CB -0.889 39.964 40.800 0.089 0.000 0.954 57 D HN 0.094 nan 8.370 nan 0.000 0.455 58 F N 1.147 121.133 119.950 0.060 0.000 2.102 58 F HA -0.116 4.407 4.527 -0.007 0.000 0.298 58 F C 1.964 177.879 175.800 0.191 0.000 1.105 58 F CA 0.937 59.004 58.000 0.112 0.000 1.239 58 F CB -0.525 38.557 39.000 0.137 0.000 0.991 58 F HN 0.002 nan 8.300 nan 0.000 0.474 59 L N 1.608 122.910 121.223 0.131 0.000 2.012 59 L HA -0.024 4.311 4.340 -0.008 0.000 0.210 59 L C 2.334 179.256 176.870 0.086 0.000 1.073 59 L CA 2.355 57.265 54.840 0.117 0.000 0.748 59 L CB -1.844 40.286 42.059 0.119 0.000 0.891 59 L HN 0.100 nan 8.230 nan 0.000 0.431 60 A N -0.034 122.771 122.820 -0.025 0.000 1.997 60 A HA -0.257 4.058 4.320 -0.008 0.000 0.221 60 A C 2.207 179.593 177.584 -0.330 0.000 1.172 60 A CA 2.121 54.061 52.037 -0.162 0.000 0.645 60 A CB -0.714 18.153 19.000 -0.221 0.000 0.813 60 A HN 0.586 nan 8.150 nan 0.000 0.454 61 K N -0.885 119.338 120.400 -0.295 0.000 2.113 61 K HA -0.180 4.135 4.320 -0.008 0.000 0.208 61 K C 1.565 177.922 176.600 -0.404 0.000 1.047 61 K CA 1.585 57.691 56.287 -0.303 0.000 0.928 61 K CB -0.647 31.594 32.500 -0.431 0.000 0.716 61 K HN 0.627 nan 8.250 nan 0.000 0.446 62 F N 1.878 121.565 119.950 -0.440 0.000 2.206 62 F HA -0.086 4.436 4.527 -0.009 0.000 0.298 62 F C 2.090 177.390 175.800 -0.834 0.000 1.090 62 F CA 0.954 58.452 58.000 -0.837 0.000 1.323 62 F CB -0.368 38.278 39.000 -0.591 0.000 1.028 62 F HN 0.031 nan 8.300 nan 0.000 0.492 63 D N -0.699 119.601 120.400 -0.166 0.000 2.221 63 D HA -0.218 4.417 4.640 -0.008 0.000 0.204 63 D C 2.089 178.345 176.300 -0.074 0.000 0.982 63 D CA 1.229 55.211 54.000 -0.030 0.000 0.857 63 D CB -0.379 40.478 40.800 0.094 0.000 0.934 63 D HN 0.381 nan 8.370 nan 0.000 0.475 64 Y N 0.123 120.319 120.300 -0.175 0.000 2.036 64 Y HA -0.329 4.216 4.550 -0.007 0.000 0.273 64 Y C 2.614 178.465 175.900 -0.081 0.000 1.135 64 Y CA 1.488 59.535 58.100 -0.088 0.000 1.106 64 Y CB -0.248 38.199 38.460 -0.022 0.000 0.976 64 Y HN 0.104 nan 8.280 nan 0.000 0.483 65 Y N -3.300 116.998 120.300 -0.004 0.000 2.503 65 Y HA 0.039 4.584 4.550 -0.008 0.000 0.278 65 Y C 2.017 177.809 175.900 -0.181 0.000 1.111 65 Y CA 0.027 58.069 58.100 -0.097 0.000 1.270 65 Y CB -0.590 37.802 38.460 -0.112 0.000 1.063 65 Y HN -0.001 nan 8.280 nan 0.000 0.548 66 M N 1.248 120.453 119.600 -0.658 0.000 2.108 66 M HA -0.045 4.430 4.480 -0.008 0.000 0.261 66 M C -0.699 175.342 176.300 -0.432 0.000 1.066 66 M CA 1.240 56.105 55.300 -0.725 0.000 1.107 66 M CB -2.228 29.366 32.600 -1.677 0.000 1.356 66 M HN 0.202 nan 8.290 nan 0.000 0.406 67 P HA -0.064 nan 4.420 nan 0.000 0.223 67 P C 1.087 178.381 177.300 -0.010 0.000 1.144 67 P CA 1.541 64.606 63.100 -0.059 0.000 0.783 67 P CB -0.172 31.544 31.700 0.027 0.000 0.771 68 A N -1.053 121.762 122.820 -0.008 0.000 1.970 68 A HA -0.079 4.236 4.320 -0.008 0.000 0.216 68 A C 1.948 179.545 177.584 0.021 0.000 1.170 68 A CA 1.190 53.259 52.037 0.054 0.000 0.645 68 A CB -0.867 18.196 19.000 0.105 0.000 0.816 68 A HN 0.042 nan 8.150 nan 0.000 0.447 69 I N -0.644 119.904 120.570 -0.036 0.000 2.810 69 I HA 0.154 4.319 4.170 -0.008 0.000 0.262 69 I C 1.556 177.616 176.117 -0.095 0.000 1.131 69 I CA 0.490 61.719 61.300 -0.118 0.000 1.453 69 I CB -1.619 36.335 38.000 -0.076 0.000 1.161 69 I HN 0.221 nan 8.210 nan 0.000 0.444 70 A N 0.866 123.657 122.820 -0.048 0.000 2.540 70 A HA 0.366 4.682 4.320 -0.008 0.000 0.239 70 A C 1.544 179.147 177.584 0.030 0.000 1.061 70 A CA 0.980 53.033 52.037 0.026 0.000 0.758 70 A CB -0.412 18.665 19.000 0.128 0.000 0.991 70 A HN 0.809 nan 8.150 nan 0.000 0.502 71 G N 0.214 109.031 108.800 0.029 0.000 2.267 71 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.257 71 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.257 71 G C 0.627 175.526 174.900 -0.003 0.000 0.998 71 G CA 0.541 45.655 45.100 0.023 0.000 0.620 71 G HN 1.761 nan 8.290 nan 0.000 0.529 72 C N 2.305 121.582 119.300 -0.037 0.000 2.225 72 C HA 0.680 5.136 4.460 -0.008 0.000 0.328 72 C C 2.139 177.080 174.990 -0.082 0.000 1.187 72 C CA -0.167 58.819 59.018 -0.053 0.000 1.665 72 C CB -0.431 27.254 27.740 -0.090 0.000 2.253 72 C HN 0.533 nan 8.230 nan 0.000 0.497 73 R N 1.842 122.319 120.500 -0.037 0.000 2.112 73 R HA -0.182 4.153 4.340 -0.008 0.000 0.242 73 R C 1.755 178.027 176.300 -0.046 0.000 1.137 73 R CA 2.588 58.666 56.100 -0.036 0.000 0.944 73 R CB -0.257 30.038 30.300 -0.009 0.000 0.857 73 R HN 0.839 nan 8.270 nan 0.000 0.435 74 D N -0.114 120.281 120.400 -0.008 0.000 2.126 74 D HA -0.192 4.443 4.640 -0.008 0.000 0.190 74 D C 1.745 178.009 176.300 -0.061 0.000 1.001 74 D CA 1.928 55.954 54.000 0.043 0.000 0.841 74 D CB -0.109 40.815 40.800 0.207 0.000 0.949 74 D HN 0.310 nan 8.370 nan 0.000 0.446 75 A N 0.116 122.710 122.820 -0.378 0.000 1.930 75 A HA -0.105 4.211 4.320 -0.008 0.000 0.217 75 A C 2.231 179.631 177.584 -0.307 0.000 1.175 75 A CA 1.088 52.677 52.037 -0.747 0.000 0.627 75 A CB -0.536 17.719 19.000 -1.242 0.000 0.815 75 A HN 0.300 nan 8.150 nan 0.000 0.443 76 I N 0.152 120.599 120.570 -0.205 0.000 2.113 76 I HA -0.233 3.932 4.170 -0.008 0.000 0.238 76 I C 2.380 178.433 176.117 -0.106 0.000 1.070 76 I CA 2.072 63.285 61.300 -0.145 0.000 1.332 76 I CB -1.371 36.558 38.000 -0.119 0.000 1.044 76 I HN 0.424 nan 8.210 nan 0.000 0.402 77 K N 0.901 121.259 120.400 -0.069 0.000 2.063 77 K HA -0.231 4.085 4.320 -0.008 0.000 0.208 77 K C 2.392 179.014 176.600 0.036 0.000 1.048 77 K CA 1.556 57.831 56.287 -0.020 0.000 0.928 77 K CB -0.040 32.451 32.500 -0.014 0.000 0.713 77 K HN 0.110 nan 8.250 nan 0.000 0.442 78 R N 1.153 121.672 120.500 0.032 0.000 2.073 78 R HA -0.118 4.217 4.340 -0.008 0.000 0.234 78 R C 2.414 178.795 176.300 0.135 0.000 1.134 78 R CA 1.926 58.087 56.100 0.102 0.000 0.952 78 R CB -0.483 29.895 30.300 0.129 0.000 0.850 78 R HN 0.456 nan 8.270 nan 0.000 0.433 79 I N -1.562 119.045 120.570 0.062 0.000 2.454 79 I HA -0.063 4.102 4.170 -0.008 0.000 0.254 79 I C 2.237 178.408 176.117 0.090 0.000 1.156 79 I CA 1.501 62.842 61.300 0.068 0.000 1.433 79 I CB -0.511 37.498 38.000 0.014 0.000 1.082 79 I HN 0.129 nan 8.210 nan 0.000 0.432 80 A N 1.036 123.887 122.820 0.052 0.000 1.855 80 A HA -0.218 4.097 4.320 -0.008 0.000 0.215 80 A C 2.367 180.059 177.584 0.181 0.000 1.191 80 A CA 1.675 53.741 52.037 0.048 0.000 0.613 80 A CB -1.270 17.719 19.000 -0.018 0.000 0.829 80 A HN 0.612 nan 8.150 nan 0.000 0.442 81 Y N 0.941 121.293 120.300 0.087 0.000 2.145 81 Y HA -0.200 4.345 4.550 -0.008 0.000 0.286 81 Y C 2.233 178.214 175.900 0.134 0.000 1.145 81 Y CA 2.304 60.488 58.100 0.140 0.000 1.148 81 Y CB -0.227 38.308 38.460 0.125 0.000 0.981 81 Y HN 0.465 nan 8.280 nan 0.000 0.507 82 E N -0.970 119.336 120.200 0.176 0.000 2.268 82 E HA -0.189 4.156 4.350 -0.008 0.000 0.195 82 E C 1.792 178.341 176.600 -0.085 0.000 0.995 82 E CA 0.908 57.313 56.400 0.008 0.000 0.836 82 E CB -0.378 29.370 29.700 0.080 0.000 0.763 82 E HN 0.596 nan 8.360 nan 0.000 0.491 83 F N 0.712 120.591 119.950 -0.117 0.000 2.259 83 F HA -0.126 4.396 4.527 -0.008 0.000 0.298 83 F C 1.856 177.552 175.800 -0.173 0.000 1.088 83 F CA 0.720 58.652 58.000 -0.113 0.000 1.358 83 F CB 0.076 39.042 39.000 -0.055 0.000 1.040 83 F HN -0.217 nan 8.300 nan 0.000 0.505 84 V N 0.780 120.573 119.914 -0.202 0.000 2.358 84 V HA -0.271 3.845 4.120 -0.008 0.000 0.246 84 V C 2.392 178.137 176.094 -0.583 0.000 1.047 84 V CA 2.151 64.271 62.300 -0.299 0.000 1.035 84 V CB -0.822 30.964 31.823 -0.062 0.000 0.658 84 V HN 0.471 nan 8.190 nan 0.000 0.452 85 E N 0.055 119.697 120.200 -0.930 0.000 2.110 85 E HA -0.238 4.107 4.350 -0.008 0.000 0.193 85 E C 2.220 178.415 176.600 -0.676 0.000 0.988 85 E CA 1.489 57.101 56.400 -1.313 0.000 0.804 85 E CB -0.148 28.645 29.700 -1.513 0.000 0.745 85 E HN 0.579 nan 8.360 nan 0.000 0.458 86 M N 0.287 119.566 119.600 -0.535 0.000 2.117 86 M HA -0.140 4.335 4.480 -0.008 0.000 0.262 86 M C 2.223 178.283 176.300 -0.401 0.000 1.065 86 M CA 1.207 56.268 55.300 -0.399 0.000 1.114 86 M CB -0.084 32.304 32.600 -0.354 0.000 1.361 86 M HN -0.084 nan 8.290 nan 0.000 0.408 87 K N 0.605 120.684 120.400 -0.534 0.000 2.097 87 K HA -0.023 4.292 4.320 -0.008 0.000 0.206 87 K C 2.112 178.551 176.600 -0.268 0.000 1.049 87 K CA 1.580 57.617 56.287 -0.415 0.000 0.933 87 K CB -0.739 31.468 32.500 -0.488 0.000 0.717 87 K HN 0.344 nan 8.250 nan 0.000 0.442 88 A N 2.131 124.784 122.820 -0.278 0.000 1.902 88 A HA -0.169 4.146 4.320 -0.008 0.000 0.217 88 A C 1.909 179.399 177.584 -0.157 0.000 1.181 88 A CA 1.482 53.413 52.037 -0.176 0.000 0.623 88 A CB -0.228 18.680 19.000 -0.153 0.000 0.818 88 A HN 0.145 nan 8.150 nan 0.000 0.443 89 K N 0.142 120.426 120.400 -0.193 0.000 2.283 89 K HA -0.101 4.214 4.320 -0.008 0.000 0.202 89 K C 0.680 177.198 176.600 -0.137 0.000 1.048 89 K CA 1.136 57.333 56.287 -0.151 0.000 0.948 89 K CB -0.366 32.039 32.500 -0.158 0.000 0.742 89 K HN 0.422 nan 8.250 nan 0.000 0.458 90 D N -0.088 120.222 120.400 -0.151 0.000 2.323 90 D HA 0.022 4.657 4.640 -0.008 0.000 0.209 90 D C 0.917 177.135 176.300 -0.137 0.000 0.973 90 D CA 0.827 54.745 54.000 -0.136 0.000 0.874 90 D CB 0.246 40.969 40.800 -0.127 0.000 0.930 90 D HN 0.369 nan 8.370 nan 0.000 0.521 91 G N 0.387 109.113 108.800 -0.123 0.000 2.149 91 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.235 91 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.235 91 G C 0.205 175.054 174.900 -0.085 0.000 1.018 91 G CA 0.142 45.175 45.100 -0.111 0.000 0.728 91 G HN 0.268 nan 8.290 nan 0.000 0.508 92 V N 0.915 120.783 119.914 -0.076 0.000 2.498 92 V HA 0.379 4.494 4.120 -0.008 0.000 0.279 92 V C 1.755 177.838 176.094 -0.018 0.000 1.048 92 V CA 0.245 62.522 62.300 -0.038 0.000 0.967 92 V CB 1.571 33.359 31.823 -0.058 0.000 0.988 92 V HN 0.793 nan 8.190 nan 0.000 0.473 93 V N 2.679 122.607 119.914 0.024 0.000 3.307 93 V HA 0.297 4.412 4.120 -0.008 0.000 0.253 93 V C 0.163 176.334 176.094 0.128 0.000 1.149 93 V CA 0.430 62.757 62.300 0.046 0.000 1.112 93 V CB -0.458 31.377 31.823 0.021 0.000 0.777 93 V HN 0.677 nan 8.190 nan 0.000 0.464 94 Y N -0.256 120.040 120.300 -0.006 0.000 2.479 94 Y HA 0.741 5.286 4.550 -0.008 0.000 0.338 94 Y C -1.258 174.661 175.900 0.032 0.000 1.055 94 Y CA -1.272 56.832 58.100 0.008 0.000 1.023 94 Y CB 2.141 40.593 38.460 -0.014 0.000 1.287 94 Y HN -0.033 nan 8.280 nan 0.000 0.447 95 V N 5.626 125.077 119.914 -0.773 0.000 2.932 95 V HA 0.547 4.662 4.120 -0.008 0.000 0.307 95 V C -1.744 173.998 176.094 -0.587 0.000 1.147 95 V CA -0.500 61.497 62.300 -0.504 0.000 0.951 95 V CB 2.342 34.111 31.823 -0.091 0.000 1.031 95 V HN 0.865 nan 8.190 nan 0.000 0.426 96 E N 4.192 124.194 120.200 -0.331 0.000 2.141 96 E HA 0.448 4.793 4.350 -0.008 0.000 0.259 96 E C -1.106 175.460 176.600 -0.057 0.000 0.883 96 E CA -0.379 55.920 56.400 -0.169 0.000 0.744 96 E CB 2.253 31.895 29.700 -0.097 0.000 1.150 96 E HN 0.531 nan 8.360 nan 0.000 0.420 97 V N 4.446 124.328 119.914 -0.053 0.000 2.481 97 V HA 0.482 4.597 4.120 -0.008 0.000 0.286 97 V C -0.316 175.748 176.094 -0.050 0.000 1.042 97 V CA -0.349 61.866 62.300 -0.141 0.000 0.928 97 V CB 0.969 32.487 31.823 -0.508 0.000 0.986 97 V HN 0.686 nan 8.190 nan 0.000 0.462 98 R N 5.525 125.996 120.500 -0.049 0.000 2.854 98 R HA 0.833 5.168 4.340 -0.008 0.000 0.271 98 R C -1.593 174.833 176.300 0.211 0.000 0.996 98 R CA -0.645 55.466 56.100 0.018 0.000 0.961 98 R CB 1.956 32.185 30.300 -0.118 0.000 1.182 98 R HN 0.851 nan 8.270 nan 0.000 0.479 99 Y N -2.999 117.322 120.300 0.035 0.000 2.765 99 Y HA 0.361 4.906 4.550 -0.008 0.000 0.350 99 Y C -1.718 174.250 175.900 0.113 0.000 1.196 99 Y CA -1.172 56.995 58.100 0.112 0.000 1.119 99 Y CB 1.088 39.584 38.460 0.061 0.000 1.368 99 Y HN 0.646 nan 8.280 nan 0.000 0.463 100 S N 3.815 119.600 115.700 0.141 0.000 2.410 100 S HA 0.368 4.833 4.470 -0.008 0.000 0.304 100 S C -1.620 173.077 174.600 0.162 0.000 1.095 100 S CA -1.629 56.625 58.200 0.089 0.000 1.089 100 S CB 0.728 64.046 63.200 0.197 0.000 0.968 100 S HN 0.586 nan 8.310 nan 0.000 0.480 101 P HA -0.146 nan 4.420 nan 0.000 0.218 101 P C 0.521 177.770 177.300 -0.085 0.000 1.148 101 P CA 1.408 64.541 63.100 0.056 0.000 0.822 101 P CB -0.055 31.571 31.700 -0.123 0.000 0.784 102 H N -0.308 118.627 119.070 -0.225 0.000 2.423 102 H HA 0.064 4.615 4.556 -0.007 0.000 0.297 102 H C 2.011 177.188 175.328 -0.251 0.000 1.075 102 H CA 0.776 56.543 56.048 -0.469 0.000 1.342 102 H CB -0.982 28.037 29.762 -1.240 0.000 1.395 102 H HN 0.081 nan 8.280 nan 0.000 0.530 103 L N 0.147 121.430 121.223 0.100 0.000 2.551 103 L HA -0.033 4.302 4.340 -0.008 0.000 0.228 103 L C 0.831 177.958 176.870 0.428 0.000 1.153 103 L CA 0.647 55.666 54.840 0.298 0.000 0.851 103 L CB 0.003 42.315 42.059 0.422 0.000 0.959 103 L HN 0.322 nan 8.230 nan 0.000 0.451 104 L N -1.078 120.280 121.223 0.226 0.000 2.858 104 L HA 0.357 4.692 4.340 -0.008 0.000 0.251 104 L C 0.860 177.783 176.870 0.088 0.000 1.149 104 L CA -0.354 54.587 54.840 0.167 0.000 0.955 104 L CB 0.360 42.479 42.059 0.099 0.000 1.289 104 L HN 0.060 nan 8.230 nan 0.000 0.542 105 A N 0.878 123.727 122.820 0.048 0.000 2.269 105 A HA 0.565 4.880 4.320 -0.008 0.000 0.319 105 A C 0.351 177.953 177.584 0.030 0.000 1.110 105 A CA -0.301 51.732 52.037 -0.006 0.000 0.847 105 A CB 0.499 19.438 19.000 -0.102 0.000 1.161 105 A HN 0.330 nan 8.150 nan 0.000 0.497 106 N N -0.825 117.886 118.700 0.019 0.000 2.167 106 N HA 0.153 4.888 4.740 -0.008 0.000 0.234 106 N C -0.625 174.897 175.510 0.020 0.000 1.312 106 N CA 0.353 53.426 53.050 0.038 0.000 0.861 106 N CB 0.660 39.181 38.487 0.056 0.000 1.217 106 N HN 0.403 nan 8.380 nan 0.000 0.504 107 S N -0.200 115.498 115.700 -0.003 0.000 2.549 107 S HA 0.632 5.097 4.470 -0.008 0.000 0.280 107 S C -0.107 174.479 174.600 -0.022 0.000 1.109 107 S CA -0.169 58.028 58.200 -0.004 0.000 0.905 107 S CB 1.427 64.624 63.200 -0.006 0.000 1.081 107 S HN 0.451 nan 8.310 nan 0.000 0.477 108 K N 1.378 121.775 120.400 -0.005 0.000 6.728 108 K HA -0.213 4.102 4.320 -0.008 0.000 0.280 108 K C -0.696 175.912 176.600 0.014 0.000 0.997 108 K CA 1.370 57.654 56.287 -0.006 0.000 0.998 108 K CB -2.327 30.145 32.500 -0.048 0.000 0.706 108 K HN 1.256 nan 8.250 nan 0.000 0.789 109 V N 2.380 122.275 119.914 -0.032 0.000 3.527 109 V HA -0.247 3.869 4.120 -0.008 0.000 0.280 109 V C 1.479 177.670 176.094 0.162 0.000 1.401 109 V CA 1.616 63.910 62.300 -0.011 0.000 1.419 109 V CB -0.671 31.102 31.823 -0.084 0.000 0.830 109 V HN 0.727 nan 8.190 nan 0.000 0.367 110 E N 8.382 128.789 120.200 0.346 0.000 1.937 110 E HA -0.098 4.247 4.350 -0.008 0.000 0.210 110 E C -1.075 175.664 176.600 0.231 0.000 0.961 110 E CA 1.261 57.828 56.400 0.279 0.000 0.883 110 E CB -1.042 28.831 29.700 0.289 0.000 0.819 110 E HN 0.739 nan 8.360 nan 0.000 0.560 111 P HA 0.044 nan 4.420 nan 0.000 0.263 111 P C -0.356 177.049 177.300 0.176 0.000 1.247 111 P CA 0.300 63.487 63.100 0.144 0.000 0.876 111 P CB -0.406 31.329 31.700 0.059 0.000 0.928 112 I N 6.484 127.115 120.570 0.102 0.000 2.828 112 I HA -0.041 4.124 4.170 -0.008 0.000 0.292 112 I C -1.514 174.605 176.117 0.004 0.000 1.206 112 I CA -1.247 60.093 61.300 0.065 0.000 1.420 112 I CB -0.285 37.748 38.000 0.054 0.000 1.368 112 I HN 0.186 nan 8.210 nan 0.000 0.556 113 P HA 0.012 nan 4.420 nan 0.000 0.274 113 P C -0.823 176.303 177.300 -0.290 0.000 1.237 113 P CA -0.230 62.622 63.100 -0.413 0.000 0.793 113 P CB 0.227 31.509 31.700 -0.697 0.000 0.977 114 W N -0.108 121.227 121.300 0.059 0.000 4.551 114 W HA -0.266 4.388 4.660 -0.009 0.000 0.343 114 W C 0.138 176.676 176.519 0.032 0.000 1.269 114 W CA 0.439 57.804 57.345 0.033 0.000 0.799 114 W CB -3.290 26.186 29.460 0.027 0.000 2.352 114 W HN 0.512 nan 8.180 nan 0.000 1.462 115 N N -0.995 117.785 118.700 0.134 0.000 2.693 115 N HA -0.289 4.446 4.740 -0.008 0.000 0.249 115 N C 0.438 176.019 175.510 0.119 0.000 1.119 115 N CA 1.553 54.665 53.050 0.103 0.000 0.717 115 N CB -0.747 37.799 38.487 0.098 0.000 1.071 115 N HN 0.691 nan 8.380 nan 0.000 0.555 116 Q N 0.216 120.103 119.800 0.144 0.000 2.352 116 Q HA 0.541 4.876 4.340 -0.008 0.000 0.260 116 Q C -0.004 176.049 176.000 0.089 0.000 0.976 116 Q CA -0.130 55.755 55.803 0.137 0.000 0.881 116 Q CB 0.707 29.553 28.738 0.180 0.000 1.235 116 Q HN 0.404 nan 8.270 nan 0.000 0.419 117 A N 3.681 126.545 122.820 0.074 0.000 2.354 117 A HA 0.139 4.454 4.320 -0.008 0.000 0.269 117 A C -0.152 177.462 177.584 0.050 0.000 1.109 117 A CA -0.464 51.606 52.037 0.055 0.000 0.800 117 A CB 0.576 19.605 19.000 0.047 0.000 1.045 117 A HN 0.817 nan 8.150 nan 0.000 0.489 118 E N 0.468 120.693 120.200 0.042 0.000 2.708 118 E HA 0.093 4.438 4.350 -0.008 0.000 0.260 118 E C 0.653 177.272 176.600 0.033 0.000 0.937 118 E CA 1.302 57.723 56.400 0.036 0.000 0.953 118 E CB 0.529 30.247 29.700 0.030 0.000 0.915 118 E HN 0.788 nan 8.360 nan 0.000 0.487 119 G N 2.529 111.348 108.800 0.030 0.000 3.252 119 G HA2 0.117 4.072 3.960 -0.008 0.000 0.181 119 G HA3 0.117 4.072 3.960 -0.008 0.000 0.181 119 G C -0.014 174.897 174.900 0.018 0.000 1.187 119 G CA -0.014 45.102 45.100 0.027 0.000 0.886 119 G HN 0.511 nan 8.290 nan 0.000 0.615 120 D N -1.551 118.858 120.400 0.015 0.000 2.489 120 D HA 0.155 4.790 4.640 -0.008 0.000 0.231 120 D C 0.557 176.858 176.300 0.002 0.000 1.114 120 D CA -0.330 53.675 54.000 0.009 0.000 0.842 120 D CB 0.295 41.101 40.800 0.011 0.000 1.133 120 D HN 0.086 nan 8.370 nan 0.000 0.506 121 L N 2.401 123.624 121.223 -0.000 0.000 2.385 121 L HA 0.226 4.561 4.340 -0.008 0.000 0.281 121 L C 0.460 177.313 176.870 -0.028 0.000 1.106 121 L CA 0.018 54.851 54.840 -0.012 0.000 0.856 121 L CB 0.583 42.636 42.059 -0.010 0.000 1.186 121 L HN 0.095 nan 8.230 nan 0.000 0.453 122 T N 1.212 115.743 114.554 -0.038 0.000 2.881 122 T HA 0.359 4.704 4.350 -0.008 0.000 0.278 122 T C -1.956 172.676 174.700 -0.113 0.000 0.982 122 T CA -1.750 60.309 62.100 -0.068 0.000 0.989 122 T CB 1.408 70.245 68.868 -0.051 0.000 1.058 122 T HN 0.293 nan 8.240 nan 0.000 0.529 123 P HA -0.045 nan 4.420 nan 0.000 0.217 123 P C 1.318 178.501 177.300 -0.195 0.000 1.151 123 P CA 0.682 63.592 63.100 -0.316 0.000 0.828 123 P CB 0.025 31.309 31.700 -0.694 0.000 0.788 124 D N -0.138 120.193 120.400 -0.114 0.000 2.117 124 D HA -0.208 4.427 4.640 -0.008 0.000 0.197 124 D C 1.857 178.158 176.300 0.000 0.000 0.987 124 D CA 1.140 55.139 54.000 -0.001 0.000 0.829 124 D CB -0.018 40.816 40.800 0.057 0.000 0.961 124 D HN 0.187 nan 8.370 nan 0.000 0.460 125 E N -0.208 119.981 120.200 -0.018 0.000 2.152 125 E HA -0.106 4.239 4.350 -0.008 0.000 0.192 125 E C 2.316 178.881 176.600 -0.058 0.000 0.983 125 E CA 0.340 56.730 56.400 -0.017 0.000 0.818 125 E CB 0.264 29.958 29.700 -0.010 0.000 0.758 125 E HN 0.059 nan 8.360 nan 0.000 0.467 126 V N 0.535 120.408 119.914 -0.067 0.000 2.282 126 V HA -0.298 3.817 4.120 -0.008 0.000 0.249 126 V C 2.378 178.428 176.094 -0.073 0.000 1.057 126 V CA 1.647 63.911 62.300 -0.059 0.000 1.032 126 V CB -0.418 31.389 31.823 -0.027 0.000 0.645 126 V HN 0.221 nan 8.190 nan 0.000 0.447 127 V N 0.426 120.274 119.914 -0.110 0.000 2.287 127 V HA -0.261 3.855 4.120 -0.008 0.000 0.248 127 V C 2.736 178.599 176.094 -0.384 0.000 1.053 127 V CA 2.448 64.619 62.300 -0.216 0.000 1.027 127 V CB -0.882 30.689 31.823 -0.420 0.000 0.646 127 V HN 0.748 nan 8.190 nan 0.000 0.447 128 S N -0.296 115.160 115.700 -0.407 0.000 2.383 128 S HA -0.143 4.322 4.470 -0.008 0.000 0.227 128 S C 2.029 176.567 174.600 -0.102 0.000 1.026 128 S CA 1.151 59.206 58.200 -0.243 0.000 0.981 128 S CB -0.308 62.891 63.200 -0.001 0.000 0.818 128 S HN 0.302 nan 8.310 nan 0.000 0.472 129 L N 1.677 122.848 121.223 -0.088 0.000 1.994 129 L HA 0.014 4.349 4.340 -0.008 0.000 0.208 129 L C 2.801 179.630 176.870 -0.069 0.000 1.071 129 L CA 1.357 56.162 54.840 -0.060 0.000 0.745 129 L CB -1.652 40.369 42.059 -0.064 0.000 0.892 129 L HN 0.274 nan 8.230 nan 0.000 0.431 130 V N 0.087 119.932 119.914 -0.114 0.000 2.392 130 V HA -0.310 3.805 4.120 -0.008 0.000 0.249 130 V C 2.205 178.261 176.094 -0.063 0.000 1.059 130 V CA 1.779 63.994 62.300 -0.142 0.000 1.051 130 V CB -0.822 30.835 31.823 -0.278 0.000 0.658 130 V HN 0.540 nan 8.190 nan 0.000 0.455 131 N N -0.289 118.377 118.700 -0.057 0.000 2.104 131 N HA -0.240 4.495 4.740 -0.008 0.000 0.190 131 N C 1.927 177.458 175.510 0.035 0.000 1.024 131 N CA 1.439 54.485 53.050 -0.006 0.000 0.853 131 N CB -0.147 38.326 38.487 -0.024 0.000 1.008 131 N HN 0.631 nan 8.380 nan 0.000 0.424 132 Q N 0.229 120.046 119.800 0.028 0.000 2.046 132 Q HA -0.052 4.283 4.340 -0.008 0.000 0.200 132 Q C 2.443 178.499 176.000 0.093 0.000 0.975 132 Q CA 1.279 57.114 55.803 0.053 0.000 0.836 132 Q CB -0.291 28.467 28.738 0.033 0.000 0.896 132 Q HN 0.391 nan 8.270 nan 0.000 0.428 133 G N 1.731 110.585 108.800 0.090 0.000 2.480 133 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.216 133 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.216 133 G C 1.470 176.504 174.900 0.223 0.000 1.200 133 G CA 0.823 46.033 45.100 0.184 0.000 0.782 133 G HN 0.164 nan 8.290 nan 0.000 0.554 134 L N -0.033 121.268 121.223 0.130 0.000 2.043 134 L HA -0.200 4.135 4.340 -0.008 0.000 0.212 134 L C 3.200 180.152 176.870 0.136 0.000 1.075 134 L CA 1.583 56.499 54.840 0.127 0.000 0.752 134 L CB -0.543 41.566 42.059 0.084 0.000 0.891 134 L HN 0.337 nan 8.230 nan 0.000 0.432 135 Q N -0.223 119.651 119.800 0.124 0.000 2.046 135 Q HA -0.204 4.131 4.340 -0.008 0.000 0.200 135 Q C 2.138 178.218 176.000 0.134 0.000 0.975 135 Q CA 1.448 57.320 55.803 0.114 0.000 0.836 135 Q CB -0.096 28.697 28.738 0.093 0.000 0.896 135 Q HN 0.525 nan 8.270 nan 0.000 0.428 136 E N 0.140 120.450 120.200 0.185 0.000 2.153 136 E HA -0.155 4.190 4.350 -0.008 0.000 0.194 136 E C 2.030 178.802 176.600 0.287 0.000 0.988 136 E CA 0.853 57.394 56.400 0.235 0.000 0.811 136 E CB -0.195 29.664 29.700 0.264 0.000 0.746 136 E HN 0.468 nan 8.360 nan 0.000 0.466 137 G N 1.314 110.271 108.800 0.262 0.000 2.421 137 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.216 137 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.216 137 G C 1.400 176.373 174.900 0.122 0.000 1.171 137 G CA 0.873 46.006 45.100 0.055 0.000 0.775 137 G HN 0.271 nan 8.290 nan 0.000 0.543 138 E N 0.187 120.454 120.200 0.111 0.000 2.058 138 E HA -0.175 4.170 4.350 -0.008 0.000 0.194 138 E C 2.626 179.255 176.600 0.049 0.000 0.997 138 E CA 0.870 57.325 56.400 0.091 0.000 0.801 138 E CB -0.129 29.626 29.700 0.092 0.000 0.746 138 E HN 0.354 nan 8.360 nan 0.000 0.450 139 R N 0.184 120.703 120.500 0.033 0.000 2.094 139 R HA -0.170 4.165 4.340 -0.008 0.000 0.239 139 R C 2.018 178.271 176.300 -0.078 0.000 1.137 139 R CA 1.930 58.027 56.100 -0.004 0.000 0.943 139 R CB -0.232 30.075 30.300 0.012 0.000 0.850 139 R HN 0.296 nan 8.270 nan 0.000 0.433 140 D N -0.749 119.540 120.400 -0.185 0.000 2.183 140 D HA -0.092 4.543 4.640 -0.008 0.000 0.203 140 D C 1.399 177.339 176.300 -0.599 0.000 0.969 140 D CA 1.206 54.939 54.000 -0.445 0.000 0.842 140 D CB -0.028 40.365 40.800 -0.679 0.000 0.957 140 D HN 0.236 nan 8.370 nan 0.000 0.484 141 F N -0.666 119.247 119.950 -0.062 0.000 2.721 141 F HA 0.303 4.825 4.527 -0.008 0.000 0.301 141 F C 1.658 177.421 175.800 -0.061 0.000 1.096 141 F CA 0.051 58.002 58.000 -0.082 0.000 1.308 141 F CB 0.660 39.571 39.000 -0.148 0.000 1.086 141 F HN -0.028 nan 8.300 nan 0.000 0.587 142 G N 1.368 110.218 108.800 0.083 0.000 2.160 142 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.244 142 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.244 142 G C -0.378 174.555 174.900 0.055 0.000 1.022 142 G CA 0.055 45.187 45.100 0.052 0.000 0.741 142 G HN 0.161 nan 8.290 nan 0.000 0.508 143 V N 0.187 120.143 119.914 0.070 0.000 2.495 143 V HA 0.490 4.606 4.120 -0.008 0.000 0.298 143 V C 0.616 176.760 176.094 0.083 0.000 1.031 143 V CA -1.101 61.231 62.300 0.054 0.000 0.871 143 V CB 1.895 33.723 31.823 0.009 0.000 0.988 143 V HN 0.348 nan 8.190 nan 0.000 0.432 144 K N 3.236 123.710 120.400 0.123 0.000 2.339 144 K HA 0.571 4.886 4.320 -0.008 0.000 0.286 144 K C -1.151 175.550 176.600 0.168 0.000 1.050 144 K CA -0.171 56.234 56.287 0.196 0.000 0.956 144 K CB 0.972 33.657 32.500 0.308 0.000 0.990 144 K HN 0.535 nan 8.250 nan 0.000 0.475 145 V N 5.242 125.241 119.914 0.142 0.000 2.638 145 V HA 0.510 4.626 4.120 -0.008 0.000 0.306 145 V C -0.386 175.774 176.094 0.109 0.000 1.052 145 V CA -1.052 61.288 62.300 0.066 0.000 0.885 145 V CB 1.711 33.596 31.823 0.102 0.000 0.999 145 V HN 0.759 nan 8.190 nan 0.000 0.424 146 R N 1.848 122.378 120.500 0.050 0.000 2.854 146 R HA 0.823 5.158 4.340 -0.008 0.000 0.271 146 R C -0.479 175.864 176.300 0.071 0.000 0.994 146 R CA -0.536 55.639 56.100 0.125 0.000 0.945 146 R CB 2.429 32.881 30.300 0.254 0.000 1.194 146 R HN 0.913 nan 8.270 nan 0.000 0.476 147 S N 0.353 116.114 115.700 0.102 0.000 2.634 147 S HA 0.753 5.218 4.470 -0.008 0.000 0.296 147 S C -0.148 174.501 174.600 0.082 0.000 1.104 147 S CA -0.815 57.441 58.200 0.093 0.000 0.920 147 S CB 1.754 65.040 63.200 0.144 0.000 1.111 147 S HN 0.448 nan 8.310 nan 0.000 0.493 148 I N 1.391 121.983 120.570 0.036 0.000 2.512 148 I HA 0.313 4.478 4.170 -0.008 0.000 0.287 148 I C -1.085 174.946 176.117 -0.143 0.000 1.069 148 I CA -0.736 60.559 61.300 -0.008 0.000 1.056 148 I CB 1.771 39.797 38.000 0.043 0.000 1.229 148 I HN 0.482 nan 8.210 nan 0.000 0.429 149 L N 4.963 126.078 121.223 -0.180 0.000 2.305 149 L HA 0.456 4.791 4.340 -0.008 0.000 0.281 149 L C -0.384 176.409 176.870 -0.128 0.000 1.085 149 L CA -0.533 54.133 54.840 -0.291 0.000 0.813 149 L CB 1.227 43.145 42.059 -0.234 0.000 1.157 149 L HN 0.611 nan 8.230 nan 0.000 0.436 150 C N 1.634 120.874 119.300 -0.101 0.000 2.370 150 C HA 0.499 4.954 4.460 -0.008 0.000 0.354 150 C C 0.564 175.607 174.990 0.087 0.000 1.218 150 C CA -0.804 58.237 59.018 0.039 0.000 2.154 150 C CB 0.826 28.622 27.740 0.095 0.000 2.391 150 C HN 0.813 nan 8.230 nan 0.000 0.540 151 C N 3.839 123.215 119.300 0.127 0.000 2.365 151 C HA 0.649 5.104 4.460 -0.008 0.000 0.349 151 C C 0.008 175.069 174.990 0.118 0.000 1.191 151 C CA -0.540 58.578 59.018 0.167 0.000 2.114 151 C CB 0.710 28.593 27.740 0.239 0.000 2.367 151 C HN 0.767 nan 8.230 nan 0.000 0.530 152 M N 2.614 122.279 119.600 0.108 0.000 2.149 152 M HA 0.341 4.816 4.480 -0.008 0.000 0.342 152 M C 1.180 177.456 176.300 -0.041 0.000 1.068 152 M CA -0.143 55.138 55.300 -0.032 0.000 0.991 152 M CB 1.010 33.484 32.600 -0.211 0.000 1.596 152 M HN 0.717 nan 8.290 nan 0.000 0.439 153 R N 1.289 121.748 120.500 -0.068 0.000 2.154 153 R HA -0.192 4.143 4.340 -0.008 0.000 0.248 153 R C 1.517 177.944 176.300 0.212 0.000 1.155 153 R CA 1.782 57.850 56.100 -0.053 0.000 0.979 153 R CB -0.406 29.833 30.300 -0.102 0.000 0.869 153 R HN 0.734 nan 8.270 nan 0.000 0.452 154 H N -0.874 118.257 119.070 0.101 0.000 2.539 154 H HA 0.150 4.700 4.556 -0.008 0.000 0.267 154 H C -0.011 175.278 175.328 -0.065 0.000 0.982 154 H CA 0.164 56.256 56.048 0.074 0.000 1.146 154 H CB 0.530 30.273 29.762 -0.031 0.000 1.382 154 H HN 0.061 nan 8.280 nan 0.000 0.577 155 Q N 1.704 121.199 119.800 -0.508 0.000 3.300 155 Q HA 0.195 4.530 4.340 -0.008 0.000 0.271 155 Q C -2.117 173.596 176.000 -0.479 0.000 0.926 155 Q CA -1.598 53.790 55.803 -0.692 0.000 0.788 155 Q CB 2.157 30.025 28.738 -1.450 0.000 1.385 155 Q HN 0.341 nan 8.270 nan 0.000 0.424 156 P HA -0.160 nan 4.420 nan 0.000 0.222 156 P C 1.152 178.266 177.300 -0.310 0.000 1.147 156 P CA 1.124 63.887 63.100 -0.562 0.000 0.790 156 P CB 0.254 31.619 31.700 -0.557 0.000 0.780 157 S N -2.778 112.734 115.700 -0.313 0.000 2.547 157 S HA -0.091 4.374 4.470 -0.008 0.000 0.235 157 S C 1.453 176.078 174.600 0.042 0.000 0.980 157 S CA 0.257 58.358 58.200 -0.164 0.000 0.941 157 S CB -1.040 62.048 63.200 -0.188 0.000 0.763 157 S HN 0.134 nan 8.310 nan 0.000 0.532 158 W N 1.645 122.829 121.300 -0.193 0.000 2.808 158 W HA 0.448 5.104 4.660 -0.006 0.000 0.266 158 W C 2.381 178.820 176.519 -0.134 0.000 1.247 158 W CA -0.819 56.365 57.345 -0.269 0.000 1.440 158 W CB -1.269 27.805 29.460 -0.643 0.000 1.040 158 W HN 0.260 nan 8.180 nan 0.000 0.606 159 S N 0.666 116.452 115.700 0.143 0.000 2.400 159 S HA -0.222 4.243 4.470 -0.008 0.000 0.234 159 S C 1.956 176.626 174.600 0.116 0.000 1.049 159 S CA 2.126 60.418 58.200 0.153 0.000 1.039 159 S CB -0.527 62.785 63.200 0.186 0.000 0.856 159 S HN 0.145 nan 8.310 nan 0.000 0.465 160 S N 0.668 116.423 115.700 0.093 0.000 2.383 160 S HA -0.060 4.406 4.470 -0.008 0.000 0.227 160 S C 1.874 176.522 174.600 0.080 0.000 1.026 160 S CA 0.799 59.042 58.200 0.071 0.000 0.981 160 S CB -0.194 63.039 63.200 0.054 0.000 0.818 160 S HN 0.526 nan 8.310 nan 0.000 0.472 161 E N 0.517 120.791 120.200 0.125 0.000 2.077 161 E HA -0.105 4.240 4.350 -0.008 0.000 0.193 161 E C 2.033 178.709 176.600 0.127 0.000 0.989 161 E CA 1.039 57.521 56.400 0.137 0.000 0.800 161 E CB -0.071 29.771 29.700 0.237 0.000 0.746 161 E HN 0.216 nan 8.360 nan 0.000 0.452 162 V N 0.443 120.455 119.914 0.163 0.000 2.255 162 V HA -0.256 3.859 4.120 -0.008 0.000 0.247 162 V C 2.261 178.375 176.094 0.033 0.000 1.051 162 V CA 1.694 64.061 62.300 0.111 0.000 1.018 162 V CB -0.446 31.445 31.823 0.113 0.000 0.641 162 V HN 0.223 nan 8.190 nan 0.000 0.445 163 V N -0.351 119.570 119.914 0.013 0.000 2.515 163 V HA -0.158 3.957 4.120 -0.008 0.000 0.250 163 V C 2.565 178.649 176.094 -0.016 0.000 1.058 163 V CA 1.831 64.110 62.300 -0.036 0.000 1.064 163 V CB -0.325 31.466 31.823 -0.054 0.000 0.675 163 V HN 0.568 nan 8.190 nan 0.000 0.461 164 E N -0.442 119.765 120.200 0.011 0.000 2.208 164 E HA -0.100 4.246 4.350 -0.008 0.000 0.193 164 E C 2.015 178.630 176.600 0.025 0.000 0.988 164 E CA 0.713 57.118 56.400 0.008 0.000 0.828 164 E CB -0.228 29.481 29.700 0.015 0.000 0.763 164 E HN 0.404 nan 8.360 nan 0.000 0.478 165 L N 0.427 121.683 121.223 0.055 0.000 2.044 165 L HA -0.115 4.220 4.340 -0.008 0.000 0.205 165 L C 2.330 179.285 176.870 0.143 0.000 1.075 165 L CA 1.201 56.116 54.840 0.125 0.000 0.747 165 L CB -0.971 41.138 42.059 0.083 0.000 0.903 165 L HN 0.145 nan 8.230 nan 0.000 0.435 166 C N -0.728 118.603 119.300 0.053 0.000 2.425 166 C HA -0.160 4.295 4.460 -0.008 0.000 0.277 166 C C 2.671 177.676 174.990 0.025 0.000 1.280 166 C CA 0.517 59.553 59.018 0.030 0.000 1.744 166 C CB -0.764 26.951 27.740 -0.043 0.000 1.989 166 C HN 0.461 nan 8.230 nan 0.000 0.491 167 K N 1.041 121.438 120.400 -0.006 0.000 2.057 167 K HA -0.164 4.151 4.320 -0.008 0.000 0.206 167 K C 2.170 178.745 176.600 -0.041 0.000 1.050 167 K CA 1.229 57.498 56.287 -0.029 0.000 0.935 167 K CB -0.210 32.266 32.500 -0.040 0.000 0.715 167 K HN 0.482 nan 8.250 nan 0.000 0.439 168 K N 0.017 120.381 120.400 -0.061 0.000 2.288 168 K HA -0.113 4.202 4.320 -0.008 0.000 0.201 168 K C 0.336 176.743 176.600 -0.322 0.000 1.048 168 K CA 1.161 57.329 56.287 -0.199 0.000 0.956 168 K CB 0.220 32.557 32.500 -0.272 0.000 0.746 168 K HN 0.125 nan 8.250 nan 0.000 0.461 169 Y N 1.689 121.985 120.300 -0.007 0.000 2.734 169 Y HA 0.212 4.757 4.550 -0.008 0.000 0.278 169 Y C -0.377 175.530 175.900 0.013 0.000 1.108 169 Y CA -0.908 57.196 58.100 0.007 0.000 1.211 169 Y CB 0.356 38.825 38.460 0.014 0.000 1.182 169 Y HN -0.009 nan 8.280 nan 0.000 0.547 170 R N -0.854 119.704 120.500 0.098 0.000 2.582 170 R HA 0.367 4.702 4.340 -0.008 0.000 0.271 170 R C 0.412 176.759 176.300 0.078 0.000 1.078 170 R CA 0.007 56.154 56.100 0.078 0.000 1.127 170 R CB 0.865 31.184 30.300 0.031 0.000 1.038 170 R HN 0.200 nan 8.270 nan 0.000 0.500 171 E N 0.055 120.307 120.200 0.085 0.000 4.666 171 E HA -0.329 4.016 4.350 -0.008 0.000 0.159 171 E C 0.420 177.080 176.600 0.100 0.000 1.083 171 E CA 2.156 58.605 56.400 0.081 0.000 2.496 171 E CB -1.310 28.425 29.700 0.058 0.000 1.689 171 E HN 0.815 nan 8.360 nan 0.000 0.531 172 Q N 0.605 120.474 119.800 0.115 0.000 2.383 172 Q HA 0.154 4.489 4.340 -0.008 0.000 0.210 172 Q C 0.682 176.765 176.000 0.139 0.000 0.891 172 Q CA 1.988 57.874 55.803 0.140 0.000 0.985 172 Q CB -1.003 27.857 28.738 0.203 0.000 1.409 172 Q HN 0.686 nan 8.270 nan 0.000 0.391 173 T N -4.699 109.929 114.554 0.124 0.000 11.472 173 T HA -0.219 4.126 4.350 -0.008 0.000 0.387 173 T C 0.129 174.904 174.700 0.125 0.000 1.670 173 T CA 0.886 63.059 62.100 0.123 0.000 2.698 173 T CB -2.032 66.898 68.868 0.104 0.000 2.581 173 T HN 0.216 nan 8.240 nan 0.000 0.809 174 V N 3.966 123.952 119.914 0.120 0.000 2.421 174 V HA 0.482 4.597 4.120 -0.008 0.000 0.271 174 V C 1.918 178.072 176.094 0.100 0.000 1.031 174 V CA 0.384 62.745 62.300 0.101 0.000 1.032 174 V CB 0.994 32.875 31.823 0.097 0.000 1.009 174 V HN 0.951 nan 8.190 nan 0.000 0.477 175 V N 2.012 121.995 119.914 0.114 0.000 3.605 175 V HA 0.825 4.940 4.120 -0.008 0.000 0.284 175 V C 0.515 176.625 176.094 0.027 0.000 1.386 175 V CA 0.677 63.055 62.300 0.130 0.000 1.053 175 V CB 0.069 32.042 31.823 0.250 0.000 0.857 175 V HN 0.892 nan 8.190 nan 0.000 0.436 176 A N -0.170 122.635 122.820 -0.025 0.000 2.536 176 A HA 0.821 5.136 4.320 -0.008 0.000 0.293 176 A C -1.618 175.888 177.584 -0.130 0.000 1.119 176 A CA -0.391 51.534 52.037 -0.186 0.000 0.654 176 A CB 1.569 20.308 19.000 -0.435 0.000 1.291 176 A HN 0.381 nan 8.150 nan 0.000 0.439 177 I N 0.040 120.493 120.570 -0.195 0.000 2.693 177 I HA 0.688 4.853 4.170 -0.008 0.000 0.303 177 I C -1.267 174.818 176.117 -0.054 0.000 1.025 177 I CA -0.366 60.825 61.300 -0.182 0.000 1.086 177 I CB 1.914 39.679 38.000 -0.392 0.000 1.268 177 I HN 0.827 nan 8.210 nan 0.000 0.440 178 D N 5.085 125.521 120.400 0.059 0.000 2.579 178 D HA 0.499 5.134 4.640 -0.008 0.000 0.257 178 D C -1.882 174.586 176.300 0.280 0.000 1.176 178 D CA -0.391 53.740 54.000 0.219 0.000 0.914 178 D CB 2.204 43.105 40.800 0.169 0.000 1.431 178 D HN 0.465 nan 8.370 nan 0.000 0.454 179 L N 1.548 122.946 121.223 0.292 0.000 2.404 179 L HA 0.810 5.145 4.340 -0.008 0.000 0.272 179 L C -1.119 175.846 176.870 0.158 0.000 0.980 179 L CA -0.398 54.532 54.840 0.150 0.000 0.836 179 L CB 1.114 43.167 42.059 -0.010 0.000 1.238 179 L HN 0.650 nan 8.230 nan 0.000 0.408 180 A N 3.022 125.866 122.820 0.041 0.000 2.437 180 A HA 1.028 5.343 4.320 -0.008 0.000 0.288 180 A C -0.097 177.452 177.584 -0.059 0.000 1.201 180 A CA -0.053 51.907 52.037 -0.128 0.000 0.795 180 A CB 1.695 20.577 19.000 -0.197 0.000 1.359 180 A HN 1.131 nan 8.150 nan 0.000 0.435 181 G N -0.530 108.235 108.800 -0.058 0.000 2.525 181 G HA2 0.291 4.246 3.960 -0.008 0.000 0.685 181 G HA3 0.291 4.246 3.960 -0.008 0.000 0.685 181 G C -0.813 174.099 174.900 0.020 0.000 1.290 181 G CA -0.109 45.007 45.100 0.028 0.000 0.915 181 G HN 1.221 nan 8.290 nan 0.000 0.548 182 D N -0.001 120.423 120.400 0.040 0.000 2.570 182 D HA 0.072 4.707 4.640 -0.008 0.000 0.243 182 D C 1.405 177.692 176.300 -0.022 0.000 1.171 182 D CA 0.600 54.607 54.000 0.011 0.000 0.879 182 D CB 0.710 41.518 40.800 0.014 0.000 1.143 182 D HN 0.506 nan 8.370 nan 0.000 0.511 183 E N 1.192 121.370 120.200 -0.037 0.000 2.299 183 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 183 E C 1.591 178.145 176.600 -0.077 0.000 0.998 183 E CA 0.735 57.096 56.400 -0.065 0.000 0.851 183 E CB 0.290 29.951 29.700 -0.065 0.000 0.795 183 E HN 0.658 nan 8.360 nan 0.000 0.492 184 T N -1.061 113.457 114.554 -0.059 0.000 3.118 184 T HA 0.048 4.393 4.350 -0.008 0.000 0.260 184 T C 0.948 175.625 174.700 -0.038 0.000 1.139 184 T CA -0.065 62.003 62.100 -0.053 0.000 1.085 184 T CB -0.303 68.539 68.868 -0.043 0.000 0.934 184 T HN -0.024 nan 8.240 nan 0.000 0.518 185 I N 2.976 123.524 120.570 -0.035 0.000 2.691 185 I HA 0.023 4.188 4.170 -0.008 0.000 0.288 185 I C 0.793 176.889 176.117 -0.034 0.000 1.143 185 I CA -0.081 61.216 61.300 -0.004 0.000 1.364 185 I CB -0.016 38.001 38.000 0.028 0.000 1.435 185 I HN 0.413 nan 8.210 nan 0.000 0.551 186 E N 6.235 126.441 120.200 0.010 0.000 2.868 186 E HA -0.085 4.260 4.350 -0.008 0.000 0.246 186 E C 1.314 177.930 176.600 0.026 0.000 0.962 186 E CA 0.924 57.331 56.400 0.012 0.000 0.955 186 E CB 0.157 29.880 29.700 0.039 0.000 0.903 186 E HN 0.892 nan 8.360 nan 0.000 0.524 187 G N 3.184 111.953 108.800 -0.051 0.000 2.189 187 G HA2 -0.425 3.530 3.960 -0.008 0.000 0.267 187 G HA3 -0.425 3.530 3.960 -0.008 0.000 0.267 187 G C 1.028 175.685 174.900 -0.406 0.000 0.975 187 G CA 1.018 46.077 45.100 -0.069 0.000 0.644 187 G HN 0.900 nan 8.290 nan 0.000 0.537 188 S N 0.124 115.361 115.700 -0.771 0.000 2.392 188 S HA -0.172 4.293 4.470 -0.008 0.000 0.232 188 S C 2.263 176.357 174.600 -0.844 0.000 1.041 188 S CA 2.248 59.535 58.200 -1.521 0.000 1.026 188 S CB -0.589 62.135 63.200 -0.794 0.000 0.845 188 S HN 0.811 nan 8.310 nan 0.000 0.465 189 S N 1.503 116.935 115.700 -0.447 0.000 2.400 189 S HA 0.096 4.561 4.470 -0.008 0.000 0.232 189 S C 1.251 175.749 174.600 -0.169 0.000 1.025 189 S CA 0.996 59.023 58.200 -0.287 0.000 0.993 189 S CB -0.318 62.761 63.200 -0.201 0.000 0.808 189 S HN 0.361 nan 8.310 nan 0.000 0.478 190 L N 0.841 121.993 121.223 -0.119 0.000 2.653 190 L HA 0.347 4.682 4.340 -0.008 0.000 0.231 190 L C -0.381 176.604 176.870 0.191 0.000 1.153 190 L CA -0.064 54.791 54.840 0.026 0.000 0.933 190 L CB -1.526 40.554 42.059 0.034 0.000 1.175 190 L HN 0.160 nan 8.230 nan 0.000 0.473 191 F N 1.955 121.958 119.950 0.089 0.000 2.602 191 F HA 0.116 4.638 4.527 -0.009 0.000 0.385 191 F C -0.666 175.129 175.800 -0.009 0.000 1.063 191 F CA -2.255 55.761 58.000 0.027 0.000 1.233 191 F CB -0.238 38.761 39.000 -0.002 0.000 1.067 191 F HN -0.002 nan 8.300 nan 0.000 0.564 192 P HA -0.178 nan 4.420 nan 0.000 0.217 192 P C 1.669 178.991 177.300 0.037 0.000 1.151 192 P CA 2.085 65.222 63.100 0.063 0.000 0.849 192 P CB 0.145 31.853 31.700 0.012 0.000 0.787 193 G N -1.670 107.111 108.800 -0.032 0.000 2.422 193 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.218 193 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.218 193 G C 1.369 176.257 174.900 -0.020 0.000 1.140 193 G CA 0.652 45.701 45.100 -0.085 0.000 0.775 193 G HN 0.330 nan 8.290 nan 0.000 0.545 194 H N -0.404 118.744 119.070 0.131 0.000 2.329 194 H HA 0.024 4.575 4.556 -0.009 0.000 0.306 194 H C 2.788 178.209 175.328 0.155 0.000 1.062 194 H CA 1.161 57.292 56.048 0.139 0.000 1.364 194 H CB -0.835 28.969 29.762 0.070 0.000 1.409 194 H HN 0.171 nan 8.280 nan 0.000 0.519 195 V N 1.091 121.138 119.914 0.222 0.000 2.392 195 V HA -0.265 3.850 4.120 -0.008 0.000 0.249 195 V C 2.304 178.490 176.094 0.153 0.000 1.059 195 V CA 2.416 64.804 62.300 0.147 0.000 1.051 195 V CB -0.362 31.516 31.823 0.090 0.000 0.658 195 V HN 0.393 nan 8.190 nan 0.000 0.455 196 Q N -0.472 119.403 119.800 0.124 0.000 2.079 196 Q HA -0.113 4.222 4.340 -0.008 0.000 0.200 196 Q C 2.241 178.301 176.000 0.101 0.000 0.974 196 Q CA 1.782 57.639 55.803 0.090 0.000 0.840 196 Q CB -0.356 28.416 28.738 0.057 0.000 0.898 196 Q HN 0.765 nan 8.270 nan 0.000 0.430 197 A N -0.269 122.634 122.820 0.138 0.000 1.933 197 A HA -0.180 4.135 4.320 -0.008 0.000 0.218 197 A C 1.625 179.251 177.584 0.070 0.000 1.175 197 A CA 1.184 53.285 52.037 0.107 0.000 0.628 197 A CB -0.793 18.296 19.000 0.148 0.000 0.814 197 A HN 0.538 nan 8.150 nan 0.000 0.444 198 Y N -0.364 119.960 120.300 0.040 0.000 2.395 198 Y HA 0.079 4.625 4.550 -0.006 0.000 0.293 198 Y C 2.773 178.676 175.900 0.004 0.000 1.123 198 Y CA 0.511 58.622 58.100 0.018 0.000 1.227 198 Y CB -0.294 38.179 38.460 0.022 0.000 1.012 198 Y HN 0.333 nan 8.280 nan 0.000 0.552 199 A N -0.275 122.633 122.820 0.147 0.000 1.930 199 A HA -0.186 4.129 4.320 -0.008 0.000 0.217 199 A C 2.057 179.659 177.584 0.029 0.000 1.175 199 A CA 1.833 53.917 52.037 0.078 0.000 0.627 199 A CB -0.440 18.601 19.000 0.068 0.000 0.815 199 A HN 0.376 nan 8.150 nan 0.000 0.443 200 E N 0.402 120.611 120.200 0.016 0.000 2.107 200 E HA 0.021 4.367 4.350 -0.008 0.000 0.191 200 E C 1.959 178.529 176.600 -0.050 0.000 0.982 200 E CA 1.405 57.797 56.400 -0.014 0.000 0.809 200 E CB -0.484 29.209 29.700 -0.011 0.000 0.756 200 E HN 0.419 nan 8.360 nan 0.000 0.459 201 A N 0.245 123.015 122.820 -0.084 0.000 1.917 201 A HA -0.177 4.139 4.320 -0.008 0.000 0.219 201 A C 2.468 179.983 177.584 -0.114 0.000 1.182 201 A CA 1.849 53.798 52.037 -0.146 0.000 0.633 201 A CB -0.842 17.995 19.000 -0.271 0.000 0.819 201 A HN 0.212 nan 8.150 nan 0.000 0.448 202 V N 0.165 120.041 119.914 -0.063 0.000 2.358 202 V HA -0.234 3.881 4.120 -0.008 0.000 0.246 202 V C 2.513 178.577 176.094 -0.050 0.000 1.047 202 V CA 2.251 64.523 62.300 -0.048 0.000 1.035 202 V CB -0.633 31.187 31.823 -0.005 0.000 0.658 202 V HN 0.708 nan 8.190 nan 0.000 0.452 203 K N 0.210 120.588 120.400 -0.037 0.000 2.147 203 K HA -0.127 4.188 4.320 -0.008 0.000 0.205 203 K C 1.736 178.307 176.600 -0.047 0.000 1.049 203 K CA 1.729 57.996 56.287 -0.033 0.000 0.936 203 K CB -0.064 32.423 32.500 -0.022 0.000 0.722 203 K HN 0.462 nan 8.250 nan 0.000 0.446 204 S N -0.315 115.347 115.700 -0.064 0.000 2.572 204 S HA 0.172 4.637 4.470 -0.008 0.000 0.228 204 S C 0.387 174.924 174.600 -0.104 0.000 0.963 204 S CA 0.286 58.442 58.200 -0.074 0.000 0.939 204 S CB 1.017 64.175 63.200 -0.070 0.000 0.804 204 S HN 0.591 nan 8.310 nan 0.000 0.480 205 G N 1.673 110.397 108.800 -0.127 0.000 2.323 205 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.292 205 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.292 205 G C -0.131 174.605 174.900 -0.273 0.000 1.040 205 G CA 0.016 45.001 45.100 -0.193 0.000 0.942 205 G HN 0.425 nan 8.290 nan 0.000 0.506 206 V N 1.057 120.816 119.914 -0.257 0.000 2.347 206 V HA 0.318 4.433 4.120 -0.008 0.000 0.280 206 V C 0.930 176.808 176.094 -0.361 0.000 1.021 206 V CA -0.985 61.150 62.300 -0.276 0.000 0.847 206 V CB 0.849 32.550 31.823 -0.204 0.000 0.990 206 V HN 0.517 nan 8.190 nan 0.000 0.444 207 H N 3.963 122.796 119.070 -0.395 0.000 3.016 207 H HA 0.208 4.759 4.556 -0.008 0.000 0.345 207 H C 0.359 175.281 175.328 -0.676 0.000 1.066 207 H CA 0.775 56.414 56.048 -0.683 0.000 1.390 207 H CB 0.410 29.360 29.762 -1.353 0.000 1.344 207 H HN 0.516 nan 8.280 nan 0.000 0.605 208 R N 1.231 121.542 120.500 -0.315 0.000 2.599 208 R HA 0.449 4.784 4.340 -0.008 0.000 0.295 208 R C -0.720 175.701 176.300 0.201 0.000 0.963 208 R CA -0.634 55.429 56.100 -0.061 0.000 0.883 208 R CB 2.206 32.575 30.300 0.117 0.000 1.171 208 R HN 0.574 nan 8.270 nan 0.000 0.450 209 T N 1.080 115.803 114.554 0.282 0.000 2.900 209 T HA 0.686 5.031 4.350 -0.008 0.000 0.303 209 T C -1.544 173.314 174.700 0.263 0.000 1.142 209 T CA -0.560 61.721 62.100 0.303 0.000 1.007 209 T CB 1.473 70.542 68.868 0.336 0.000 1.156 209 T HN 0.206 nan 8.240 nan 0.000 0.490 210 V N 3.181 123.185 119.914 0.150 0.000 2.932 210 V HA 0.381 4.497 4.120 -0.008 0.000 0.307 210 V C -1.220 174.935 176.094 0.103 0.000 1.147 210 V CA -1.014 61.360 62.300 0.124 0.000 0.951 210 V CB 2.031 33.847 31.823 -0.011 0.000 1.031 210 V HN 1.016 nan 8.190 nan 0.000 0.426 211 H N 2.826 121.961 119.070 0.108 0.000 2.934 211 H HA 0.716 5.267 4.556 -0.009 0.000 0.273 211 H C 0.245 175.626 175.328 0.089 0.000 1.121 211 H CA 0.906 57.063 56.048 0.182 0.000 1.451 211 H CB 0.894 30.809 29.762 0.256 0.000 1.469 211 H HN 0.966 nan 8.280 nan 0.000 0.476 212 A N 1.894 124.800 122.820 0.144 0.000 2.517 212 A HA 0.567 4.882 4.320 -0.008 0.000 0.297 212 A C 0.855 178.471 177.584 0.052 0.000 1.050 212 A CA -0.198 51.875 52.037 0.061 0.000 0.694 212 A CB 0.945 19.948 19.000 0.006 0.000 1.277 212 A HN 0.895 nan 8.150 nan 0.000 0.400 213 G N 1.011 109.829 108.800 0.029 0.000 2.175 213 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.244 213 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.244 213 G C 0.789 175.751 174.900 0.104 0.000 0.982 213 G CA 1.068 46.218 45.100 0.083 0.000 0.641 213 G HN 1.095 nan 8.290 nan 0.000 0.527 214 E N -0.406 119.787 120.200 -0.012 0.000 2.046 214 E HA 0.147 4.492 4.350 -0.008 0.000 0.190 214 E C 2.322 178.953 176.600 0.052 0.000 0.982 214 E CA 2.154 58.511 56.400 -0.071 0.000 0.800 214 E CB 0.014 29.540 29.700 -0.291 0.000 0.756 214 E HN 0.937 nan 8.360 nan 0.000 0.449 215 V N -0.951 118.888 119.914 -0.125 0.000 3.251 215 V HA 0.383 4.498 4.120 -0.008 0.000 0.239 215 V C 0.925 176.736 176.094 -0.471 0.000 1.332 215 V CA 0.630 62.798 62.300 -0.220 0.000 1.224 215 V CB 0.382 32.136 31.823 -0.116 0.000 1.004 215 V HN 0.232 nan 8.190 nan 0.000 0.464 216 G N 1.551 110.148 108.800 -0.339 0.000 2.651 216 G HA2 0.388 4.343 3.960 -0.008 0.000 0.260 216 G HA3 0.388 4.343 3.960 -0.008 0.000 0.260 216 G C 0.316 174.978 174.900 -0.396 0.000 1.216 216 G CA 0.528 45.455 45.100 -0.290 0.000 0.913 216 G HN 0.983 nan 8.290 nan 0.000 0.535 217 S N -0.701 114.884 115.700 -0.191 0.000 2.626 217 S HA 0.400 4.865 4.470 -0.008 0.000 0.257 217 S C 1.862 176.476 174.600 0.024 0.000 1.288 217 S CA 0.361 58.527 58.200 -0.056 0.000 0.980 217 S CB 1.029 64.225 63.200 -0.007 0.000 0.975 217 S HN 1.377 nan 8.310 nan 0.000 0.577 218 A N 0.827 123.703 122.820 0.094 0.000 2.070 218 A HA -0.129 4.186 4.320 -0.008 0.000 0.220 218 A C 2.158 179.778 177.584 0.060 0.000 1.159 218 A CA 1.533 53.632 52.037 0.105 0.000 0.656 218 A CB -1.261 17.805 19.000 0.111 0.000 0.800 218 A HN 0.932 nan 8.150 nan 0.000 0.453 219 N N 0.350 119.069 118.700 0.032 0.000 2.309 219 N HA -0.112 4.623 4.740 -0.008 0.000 0.182 219 N C 1.523 177.028 175.510 -0.009 0.000 1.018 219 N CA 1.540 54.598 53.050 0.013 0.000 0.876 219 N CB -0.042 38.447 38.487 0.003 0.000 0.972 219 N HN 0.259 nan 8.380 nan 0.000 0.434 220 V N 0.775 120.676 119.914 -0.021 0.000 2.427 220 V HA -0.145 3.970 4.120 -0.008 0.000 0.248 220 V C 2.494 178.569 176.094 -0.033 0.000 1.051 220 V CA 0.927 63.199 62.300 -0.047 0.000 1.048 220 V CB -0.241 31.544 31.823 -0.064 0.000 0.666 220 V HN 0.109 nan 8.190 nan 0.000 0.456 221 V N -0.032 119.884 119.914 0.003 0.000 2.307 221 V HA -0.279 3.836 4.120 -0.008 0.000 0.245 221 V C 2.413 178.510 176.094 0.004 0.000 1.045 221 V CA 2.343 64.652 62.300 0.016 0.000 1.024 221 V CB -0.635 31.232 31.823 0.074 0.000 0.651 221 V HN 0.541 nan 8.190 nan 0.000 0.449 222 K N 0.223 120.633 120.400 0.017 0.000 2.044 222 K HA -0.259 4.057 4.320 -0.008 0.000 0.210 222 K C 2.108 178.701 176.600 -0.012 0.000 1.049 222 K CA 2.135 58.430 56.287 0.013 0.000 0.927 222 K CB -0.174 32.339 32.500 0.021 0.000 0.713 222 K HN 0.602 nan 8.250 nan 0.000 0.443 223 E N -0.121 120.061 120.200 -0.029 0.000 2.110 223 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 223 E C 2.021 178.575 176.600 -0.076 0.000 0.988 223 E CA 1.013 57.383 56.400 -0.050 0.000 0.804 223 E CB -0.168 29.492 29.700 -0.067 0.000 0.745 223 E HN 0.448 nan 8.360 nan 0.000 0.458 224 A N 1.096 123.864 122.820 -0.086 0.000 1.883 224 A HA -0.161 4.155 4.320 -0.008 0.000 0.217 224 A C 2.535 180.070 177.584 -0.080 0.000 1.186 224 A CA 1.372 53.339 52.037 -0.117 0.000 0.624 224 A CB -0.718 18.226 19.000 -0.093 0.000 0.822 224 A HN 0.121 nan 8.150 nan 0.000 0.444 225 V N 0.483 120.371 119.914 -0.043 0.000 2.283 225 V HA -0.186 3.929 4.120 -0.008 0.000 0.243 225 V C 2.102 178.191 176.094 -0.007 0.000 1.039 225 V CA 2.297 64.585 62.300 -0.019 0.000 1.016 225 V CB -0.697 31.121 31.823 -0.008 0.000 0.650 225 V HN 0.528 nan 8.190 nan 0.000 0.449 226 D N -0.798 119.597 120.400 -0.008 0.000 2.183 226 D HA -0.059 4.576 4.640 -0.008 0.000 0.205 226 D C 2.184 178.482 176.300 -0.003 0.000 0.962 226 D CA 1.483 55.483 54.000 -0.000 0.000 0.849 226 D CB -0.120 40.682 40.800 0.004 0.000 0.978 226 D HN 0.379 nan 8.370 nan 0.000 0.488 227 T N 0.659 115.200 114.554 -0.020 0.000 2.925 227 T HA 0.038 4.383 4.350 -0.008 0.000 0.245 227 T C 1.568 176.253 174.700 -0.024 0.000 1.025 227 T CA 0.085 62.173 62.100 -0.019 0.000 1.149 227 T CB 0.159 69.010 68.868 -0.029 0.000 0.866 227 T HN -0.050 nan 8.240 nan 0.000 0.437 228 L N 0.859 122.031 121.223 -0.085 0.000 2.552 228 L HA 0.270 4.605 4.340 -0.008 0.000 0.227 228 L C 0.625 177.512 176.870 0.028 0.000 1.146 228 L CA 0.819 55.579 54.840 -0.134 0.000 0.858 228 L CB -1.110 40.645 42.059 -0.508 0.000 0.969 228 L HN 0.183 nan 8.230 nan 0.000 0.451 229 K N -0.358 120.057 120.400 0.025 0.000 3.035 229 K HA -0.210 4.105 4.320 -0.008 0.000 0.262 229 K C 0.628 177.288 176.600 0.100 0.000 1.024 229 K CA 0.879 57.203 56.287 0.061 0.000 0.748 229 K CB -2.348 30.197 32.500 0.074 0.000 1.247 229 K HN 0.301 nan 8.250 nan 0.000 0.482 230 T N -0.366 114.236 114.554 0.079 0.000 2.903 230 T HA 0.076 4.421 4.350 -0.008 0.000 0.314 230 T C 1.151 175.917 174.700 0.110 0.000 1.078 230 T CA 0.184 62.361 62.100 0.128 0.000 1.114 230 T CB 0.526 69.436 68.868 0.070 0.000 0.987 230 T HN 0.371 nan 8.240 nan 0.000 0.548 231 E N 1.833 122.133 120.200 0.166 0.000 2.413 231 E HA 0.210 4.555 4.350 -0.008 0.000 0.203 231 E C 0.646 177.336 176.600 0.150 0.000 0.957 231 E CA 0.062 56.566 56.400 0.173 0.000 0.950 231 E CB 0.684 30.548 29.700 0.274 0.000 0.957 231 E HN 0.370 nan 8.360 nan 0.000 0.497 232 R N 0.568 121.167 120.500 0.166 0.000 2.771 232 R HA 0.529 4.864 4.340 -0.008 0.000 0.274 232 R C -1.213 175.093 176.300 0.009 0.000 0.987 232 R CA -0.704 55.451 56.100 0.091 0.000 0.908 232 R CB 1.959 32.343 30.300 0.139 0.000 1.213 232 R HN -0.062 nan 8.270 nan 0.000 0.468 233 L N 0.697 121.850 121.223 -0.117 0.000 2.333 233 L HA 0.456 4.792 4.340 -0.008 0.000 0.280 233 L C 0.544 177.365 176.870 -0.081 0.000 1.004 233 L CA -0.764 53.989 54.840 -0.144 0.000 0.820 233 L CB 2.114 43.971 42.059 -0.336 0.000 1.247 233 L HN 0.752 nan 8.230 nan 0.000 0.416 234 G N 1.551 110.308 108.800 -0.071 0.000 2.365 234 G HA2 0.401 4.356 3.960 -0.008 0.000 0.293 234 G HA3 0.401 4.356 3.960 -0.008 0.000 0.293 234 G C 0.222 175.008 174.900 -0.190 0.000 1.128 234 G CA 0.207 45.214 45.100 -0.155 0.000 0.971 234 G HN 0.928 nan 8.290 nan 0.000 0.422 235 H N 2.179 121.139 119.070 -0.182 0.000 4.700 235 H HA -0.283 4.270 4.556 -0.006 0.000 0.063 235 H C 2.145 177.210 175.328 -0.439 0.000 0.619 235 H CA 1.684 57.383 56.048 -0.580 0.000 0.921 235 H CB -1.517 27.825 29.762 -0.700 0.000 0.483 235 H HN 1.888 nan 8.280 nan 0.000 0.816 236 G N 1.273 110.014 108.800 -0.098 0.000 2.258 236 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.274 236 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.274 236 G C 0.554 175.647 174.900 0.322 0.000 1.021 236 G CA 1.376 46.574 45.100 0.163 0.000 0.798 236 G HN 0.547 nan 8.290 nan 0.000 0.507 237 Y N -0.645 119.866 120.300 0.352 0.000 2.181 237 Y HA -0.045 4.499 4.550 -0.011 0.000 0.288 237 Y C 2.501 178.427 175.900 0.044 0.000 1.146 237 Y CA 1.507 59.691 58.100 0.140 0.000 1.164 237 Y CB -0.804 37.646 38.460 -0.017 0.000 0.982 237 Y HN 0.521 nan 8.280 nan 0.000 0.515 238 H N -0.911 118.259 119.070 0.167 0.000 2.563 238 H HA -0.019 4.530 4.556 -0.012 0.000 0.272 238 H C 1.808 177.186 175.328 0.083 0.000 1.005 238 H CA 1.070 57.171 56.048 0.087 0.000 1.171 238 H CB -0.434 29.365 29.762 0.061 0.000 1.351 238 H HN 0.221 nan 8.280 nan 0.000 0.602 239 T N 0.271 114.964 114.554 0.232 0.000 2.833 239 T HA -0.094 4.251 4.350 -0.008 0.000 0.269 239 T C 1.974 176.734 174.700 0.100 0.000 1.054 239 T CA 0.712 62.950 62.100 0.230 0.000 1.135 239 T CB -0.095 69.026 68.868 0.422 0.000 0.869 239 T HN 0.376 nan 8.240 nan 0.000 0.466 240 L N 0.799 121.979 121.223 -0.070 0.000 2.450 240 L HA -0.043 4.292 4.340 -0.008 0.000 0.224 240 L C 2.167 178.984 176.870 -0.088 0.000 1.149 240 L CA 1.083 55.779 54.840 -0.241 0.000 0.816 240 L CB -0.597 41.244 42.059 -0.363 0.000 0.932 240 L HN 0.368 nan 8.230 nan 0.000 0.449 241 E N -0.650 119.542 120.200 -0.013 0.000 2.502 241 E HA -0.078 4.267 4.350 -0.008 0.000 0.194 241 E C 0.217 176.844 176.600 0.046 0.000 1.062 241 E CA 0.133 56.541 56.400 0.014 0.000 0.867 241 E CB 0.180 29.908 29.700 0.047 0.000 0.888 241 E HN 0.196 nan 8.360 nan 0.000 0.510 242 D N 0.295 120.739 120.400 0.074 0.000 2.363 242 D HA 0.003 4.638 4.640 -0.008 0.000 0.258 242 D C 0.941 177.326 176.300 0.141 0.000 1.259 242 D CA -0.092 53.964 54.000 0.094 0.000 0.921 242 D CB 0.703 41.561 40.800 0.098 0.000 1.201 242 D HN -0.022 nan 8.370 nan 0.000 0.524 243 T N -0.394 114.240 114.554 0.132 0.000 2.721 243 T HA -0.211 4.134 4.350 -0.008 0.000 0.268 243 T C 1.653 176.452 174.700 0.165 0.000 1.038 243 T CA 1.724 63.934 62.100 0.184 0.000 1.145 243 T CB -0.327 68.618 68.868 0.129 0.000 0.858 243 T HN 0.230 nan 8.240 nan 0.000 0.459 244 T N 1.772 116.394 114.554 0.113 0.000 2.904 244 T HA 0.135 4.480 4.350 -0.008 0.000 0.267 244 T C 1.750 176.509 174.700 0.098 0.000 1.059 244 T CA 0.890 63.040 62.100 0.084 0.000 1.137 244 T CB -0.371 68.532 68.868 0.060 0.000 0.879 244 T HN 0.256 nan 8.240 nan 0.000 0.467 245 L N 0.431 121.731 121.223 0.128 0.000 2.027 245 L HA 0.059 4.394 4.340 -0.008 0.000 0.206 245 L C 2.036 179.029 176.870 0.204 0.000 1.074 245 L CA 1.626 56.550 54.840 0.140 0.000 0.745 245 L CB -0.974 41.170 42.059 0.142 0.000 0.898 245 L HN 0.357 nan 8.230 nan 0.000 0.433 246 Y N 0.150 120.514 120.300 0.106 0.000 2.114 246 Y HA -0.316 4.230 4.550 -0.006 0.000 0.284 246 Y C 2.414 178.375 175.900 0.102 0.000 1.143 246 Y CA 1.836 60.014 58.100 0.130 0.000 1.135 246 Y CB -0.081 38.445 38.460 0.111 0.000 0.980 246 Y HN 0.342 nan 8.280 nan 0.000 0.499 247 N N 0.583 119.253 118.700 -0.050 0.000 2.104 247 N HA -0.228 4.507 4.740 -0.008 0.000 0.190 247 N C 1.943 177.399 175.510 -0.091 0.000 1.024 247 N CA 1.632 54.593 53.050 -0.149 0.000 0.853 247 N CB -0.586 37.876 38.487 -0.041 0.000 1.008 247 N HN 0.435 nan 8.380 nan 0.000 0.424 248 R N 0.432 120.926 120.500 -0.010 0.000 2.073 248 R HA -0.067 4.268 4.340 -0.008 0.000 0.234 248 R C 1.656 177.964 176.300 0.013 0.000 1.134 248 R CA 1.004 57.109 56.100 0.008 0.000 0.952 248 R CB -0.305 30.015 30.300 0.033 0.000 0.850 248 R HN 0.046 nan 8.270 nan 0.000 0.433 249 L N 1.363 122.614 121.223 0.047 0.000 2.131 249 L HA -0.103 4.232 4.340 -0.008 0.000 0.210 249 L C 2.498 179.405 176.870 0.061 0.000 1.092 249 L CA 1.588 56.480 54.840 0.086 0.000 0.759 249 L CB -0.743 41.447 42.059 0.218 0.000 0.903 249 L HN 0.207 nan 8.230 nan 0.000 0.435 250 R N -1.217 119.250 120.500 -0.056 0.000 2.090 250 R HA -0.153 4.182 4.340 -0.008 0.000 0.228 250 R C 2.132 178.406 176.300 -0.043 0.000 1.110 250 R CA 0.907 56.947 56.100 -0.101 0.000 0.973 250 R CB -0.186 29.939 30.300 -0.293 0.000 0.869 250 R HN 0.311 nan 8.270 nan 0.000 0.440 251 Q N 1.551 121.325 119.800 -0.044 0.000 2.061 251 Q HA -0.170 4.165 4.340 -0.008 0.000 0.204 251 Q C 0.805 176.809 176.000 0.006 0.000 0.984 251 Q CA 1.765 57.558 55.803 -0.018 0.000 0.846 251 Q CB 0.025 28.754 28.738 -0.014 0.000 0.902 251 Q HN 0.317 nan 8.270 nan 0.000 0.421 252 E N -0.112 120.098 120.200 0.016 0.000 2.403 252 E HA 0.024 4.369 4.350 -0.008 0.000 0.187 252 E C -0.271 176.354 176.600 0.041 0.000 1.073 252 E CA 0.186 56.603 56.400 0.028 0.000 0.888 252 E CB -0.178 29.539 29.700 0.027 0.000 1.035 252 E HN 0.411 nan 8.360 nan 0.000 0.471 253 N N 1.153 119.882 118.700 0.047 0.000 2.727 253 N HA -0.238 4.497 4.740 -0.008 0.000 0.249 253 N C -0.383 175.181 175.510 0.090 0.000 1.048 253 N CA 0.328 53.420 53.050 0.071 0.000 0.714 253 N CB -0.915 37.611 38.487 0.065 0.000 0.959 253 N HN 0.187 nan 8.380 nan 0.000 0.544 254 M N 0.847 120.493 119.600 0.077 0.000 2.252 254 M HA 0.190 4.665 4.480 -0.008 0.000 0.333 254 M C 0.061 176.372 176.300 0.019 0.000 1.111 254 M CA 0.076 55.376 55.300 0.001 0.000 1.140 254 M CB 0.417 32.947 32.600 -0.117 0.000 1.538 254 M HN 0.299 nan 8.290 nan 0.000 0.448 255 H N 3.366 122.359 119.070 -0.128 0.000 2.467 255 H HA 0.503 5.055 4.556 -0.008 0.000 0.326 255 H C -1.766 173.451 175.328 -0.185 0.000 1.094 255 H CA -0.292 55.728 56.048 -0.046 0.000 1.253 255 H CB 0.410 30.148 29.762 -0.040 0.000 1.439 255 H HN 0.581 nan 8.280 nan 0.000 0.479 256 F N 2.897 122.484 119.950 -0.604 0.000 2.411 256 F HA 0.235 4.756 4.527 -0.010 0.000 0.352 256 F C 0.245 175.880 175.800 -0.276 0.000 1.123 256 F CA -0.794 57.007 58.000 -0.332 0.000 1.044 256 F CB 1.336 40.124 39.000 -0.354 0.000 1.135 256 F HN 0.560 nan 8.300 nan 0.000 0.461 257 E N 4.642 124.883 120.200 0.069 0.000 1.893 257 E HA 0.279 4.625 4.350 -0.008 0.000 0.269 257 E C -0.455 176.194 176.600 0.081 0.000 1.129 257 E CA -0.138 56.343 56.400 0.135 0.000 0.904 257 E CB 0.520 30.337 29.700 0.196 0.000 1.077 257 E HN 0.489 nan 8.360 nan 0.000 0.407 258 I N 2.209 122.928 120.570 0.248 0.000 2.395 258 I HA 0.087 4.252 4.170 -0.008 0.000 0.289 258 I C -0.116 176.149 176.117 0.246 0.000 1.023 258 I CA -0.509 61.012 61.300 0.368 0.000 1.350 258 I CB 0.966 39.265 38.000 0.498 0.000 1.409 258 I HN 0.532 nan 8.210 nan 0.000 0.507 259 C N 7.661 127.162 119.300 0.336 0.000 3.003 259 C HA 0.256 4.711 4.460 -0.008 0.000 0.241 259 C C -1.207 173.891 174.990 0.180 0.000 1.224 259 C CA -1.086 58.074 59.018 0.235 0.000 1.560 259 C CB -0.415 27.484 27.740 0.265 0.000 1.768 259 C HN 0.620 nan 8.230 nan 0.000 0.440 260 P HA -0.224 nan 4.420 nan 0.000 0.209 260 P C 1.840 179.126 177.300 -0.023 0.000 1.167 260 P CA 1.607 64.578 63.100 -0.215 0.000 0.941 260 P CB -0.054 31.434 31.700 -0.354 0.000 0.787 261 W N 0.314 121.523 121.300 -0.151 0.000 2.318 261 W HA -0.245 4.412 4.660 -0.005 0.000 0.313 261 W C 2.538 178.959 176.519 -0.163 0.000 1.221 261 W CA 2.007 59.295 57.345 -0.095 0.000 1.266 261 W CB -0.778 28.642 29.460 -0.067 0.000 1.150 261 W HN 0.001 nan 8.180 nan 0.000 0.496 262 S N 0.660 116.170 115.700 -0.317 0.000 2.365 262 S HA -0.280 4.185 4.470 -0.008 0.000 0.225 262 S C 2.159 176.489 174.600 -0.451 0.000 1.039 262 S CA 2.983 60.698 58.200 -0.809 0.000 1.033 262 S CB -0.929 62.088 63.200 -0.305 0.000 0.887 262 S HN 0.438 nan 8.310 nan 0.000 0.447 263 S N -0.231 115.404 115.700 -0.108 0.000 2.382 263 S HA -0.186 4.279 4.470 -0.008 0.000 0.228 263 S C 1.820 176.431 174.600 0.019 0.000 1.027 263 S CA 1.351 59.541 58.200 -0.017 0.000 0.991 263 S CB -1.067 62.093 63.200 -0.067 0.000 0.823 263 S HN 0.766 nan 8.310 nan 0.000 0.469 264 Y N 2.101 122.369 120.300 -0.054 0.000 2.200 264 Y HA 0.138 4.685 4.550 -0.005 0.000 0.290 264 Y C 1.997 177.754 175.900 -0.239 0.000 1.137 264 Y CA 1.274 59.391 58.100 0.028 0.000 1.163 264 Y CB -0.347 38.142 38.460 0.049 0.000 0.988 264 Y HN 0.212 nan 8.280 nan 0.000 0.518 265 L N -0.278 120.703 121.223 -0.403 0.000 2.156 265 L HA -0.133 4.202 4.340 -0.008 0.000 0.208 265 L C 2.499 179.235 176.870 -0.223 0.000 1.095 265 L CA 1.695 56.316 54.840 -0.365 0.000 0.770 265 L CB -0.835 41.016 42.059 -0.347 0.000 0.914 265 L HN 0.393 nan 8.230 nan 0.000 0.439 266 T N -3.939 110.489 114.554 -0.210 0.000 3.055 266 T HA 0.096 4.441 4.350 -0.008 0.000 0.265 266 T C 1.537 176.138 174.700 -0.165 0.000 1.111 266 T CA 0.785 62.799 62.100 -0.143 0.000 1.118 266 T CB 0.364 69.136 68.868 -0.159 0.000 0.909 266 T HN 0.479 nan 8.240 nan 0.000 0.501 267 G N 0.633 109.306 108.800 -0.211 0.000 2.194 267 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.236 267 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.236 267 G C 1.249 176.074 174.900 -0.125 0.000 0.987 267 G CA 0.335 45.311 45.100 -0.206 0.000 0.635 267 G HN 1.079 nan 8.290 nan 0.000 0.520 268 A N -1.058 121.721 122.820 -0.068 0.000 2.032 268 A HA 0.230 4.545 4.320 -0.008 0.000 0.221 268 A C 1.026 178.647 177.584 0.062 0.000 1.165 268 A CA 1.952 54.009 52.037 0.033 0.000 0.645 268 A CB -0.220 18.824 19.000 0.073 0.000 0.807 268 A HN 1.424 nan 8.150 nan 0.000 0.453 269 W N 1.291 122.456 121.300 -0.225 0.000 2.683 269 W HA 0.526 5.182 4.660 -0.007 0.000 0.329 269 W C -0.722 175.658 176.519 -0.232 0.000 1.037 269 W CA -1.223 55.957 57.345 -0.275 0.000 1.232 269 W CB 0.984 30.239 29.460 -0.341 0.000 1.390 269 W HN 0.106 nan 8.180 nan 0.000 0.465 270 K N 6.935 126.796 120.400 -0.899 0.000 2.253 270 K HA 0.339 4.654 4.320 -0.008 0.000 0.277 270 K C -1.901 173.855 176.600 -1.407 0.000 1.053 270 K CA -1.522 54.237 56.287 -0.880 0.000 0.892 270 K CB 2.028 34.227 32.500 -0.500 0.000 1.102 270 K HN 0.232 nan 8.250 nan 0.000 0.469 271 P HA -0.193 nan 4.420 nan 0.000 0.231 271 P C -0.332 176.667 177.300 -0.501 0.000 1.154 271 P CA 0.939 63.396 63.100 -1.072 0.000 0.762 271 P CB 0.228 31.708 31.700 -0.367 0.000 0.790 272 D N -0.498 119.639 120.400 -0.439 0.000 2.305 272 D HA -0.008 4.627 4.640 -0.008 0.000 0.206 272 D C 1.259 177.469 176.300 -0.149 0.000 0.974 272 D CA 0.902 54.770 54.000 -0.221 0.000 0.871 272 D CB 0.006 40.693 40.800 -0.190 0.000 0.947 272 D HN 0.321 nan 8.370 nan 0.000 0.516 273 T N -1.344 113.096 114.554 -0.190 0.000 2.912 273 T HA 0.315 4.660 4.350 -0.008 0.000 0.280 273 T C 0.131 174.946 174.700 0.191 0.000 0.989 273 T CA -0.977 61.104 62.100 -0.033 0.000 0.995 273 T CB 2.283 71.114 68.868 -0.062 0.000 1.077 273 T HN -0.043 nan 8.240 nan 0.000 0.531 274 E N 1.504 121.796 120.200 0.153 0.000 2.257 274 E HA -0.010 4.335 4.350 -0.008 0.000 0.278 274 E C -0.038 176.669 176.600 0.178 0.000 1.049 274 E CA -0.670 55.835 56.400 0.175 0.000 0.876 274 E CB 0.298 30.020 29.700 0.038 0.000 1.035 274 E HN 0.712 nan 8.360 nan 0.000 0.419 275 H N 3.729 122.811 119.070 0.020 0.000 3.115 275 H HA -0.099 4.453 4.556 -0.006 0.000 0.324 275 H C 0.827 175.817 175.328 -0.564 0.000 1.007 275 H CA 0.985 56.627 56.048 -0.676 0.000 1.385 275 H CB 1.265 30.276 29.762 -1.252 0.000 1.351 275 H HN 0.768 nan 8.280 nan 0.000 0.592 276 A N 5.214 127.441 122.820 -0.988 0.000 1.986 276 A HA -0.176 4.139 4.320 -0.008 0.000 0.220 276 A C 2.603 179.566 177.584 -1.035 0.000 1.171 276 A CA 1.653 53.143 52.037 -0.911 0.000 0.640 276 A CB -0.782 17.662 19.000 -0.927 0.000 0.811 276 A HN 0.588 nan 8.150 nan 0.000 0.451 277 V N 0.097 119.753 119.914 -0.430 0.000 2.594 277 V HA -0.199 3.916 4.120 -0.008 0.000 0.253 277 V C 2.165 178.116 176.094 -0.238 0.000 1.069 277 V CA 1.927 63.998 62.300 -0.382 0.000 1.082 277 V CB -0.429 31.300 31.823 -0.155 0.000 0.680 277 V HN 0.598 nan 8.190 nan 0.000 0.469 278 I N -0.374 120.109 120.570 -0.146 0.000 2.286 278 I HA -0.230 3.935 4.170 -0.008 0.000 0.248 278 I C 2.696 178.737 176.117 -0.126 0.000 1.115 278 I CA 1.817 63.091 61.300 -0.044 0.000 1.392 278 I CB -0.423 37.559 38.000 -0.029 0.000 1.065 278 I HN 0.239 nan 8.210 nan 0.000 0.418 279 R N -0.037 120.328 120.500 -0.226 0.000 2.161 279 R HA -0.070 4.265 4.340 -0.008 0.000 0.213 279 R C 2.233 178.513 176.300 -0.033 0.000 1.055 279 R CA 0.764 56.775 56.100 -0.149 0.000 0.996 279 R CB 0.049 30.231 30.300 -0.196 0.000 0.901 279 R HN 0.137 nan 8.270 nan 0.000 0.456 280 F N 1.407 121.204 119.950 -0.255 0.000 2.134 280 F HA -0.143 4.379 4.527 -0.008 0.000 0.299 280 F C 2.299 177.947 175.800 -0.254 0.000 1.097 280 F CA 1.085 58.878 58.000 -0.344 0.000 1.264 280 F CB -0.696 37.861 39.000 -0.738 0.000 1.001 280 F HN -0.019 nan 8.300 nan 0.000 0.479 281 K N 0.453 120.808 120.400 -0.076 0.000 1.985 281 K HA -0.174 4.141 4.320 -0.008 0.000 0.210 281 K C 1.831 178.403 176.600 -0.047 0.000 1.047 281 K CA 1.601 57.853 56.287 -0.059 0.000 0.932 281 K CB -0.207 32.130 32.500 -0.271 0.000 0.716 281 K HN 0.129 nan 8.250 nan 0.000 0.439 282 N N 1.440 120.103 118.700 -0.062 0.000 2.272 282 N HA -0.152 4.583 4.740 -0.008 0.000 0.185 282 N C 0.662 176.174 175.510 0.003 0.000 1.014 282 N CA 1.236 54.262 53.050 -0.039 0.000 0.870 282 N CB -0.228 38.237 38.487 -0.036 0.000 0.975 282 N HN 0.300 nan 8.380 nan 0.000 0.433 283 D N 0.586 121.012 120.400 0.044 0.000 2.328 283 D HA 0.036 4.671 4.640 -0.008 0.000 0.221 283 D C 0.010 176.338 176.300 0.046 0.000 1.072 283 D CA 0.050 54.087 54.000 0.063 0.000 0.850 283 D CB 0.020 40.907 40.800 0.145 0.000 0.922 283 D HN 0.149 nan 8.370 nan 0.000 0.516 284 Q N -0.349 119.483 119.800 0.053 0.000 2.451 284 Q HA -0.164 4.171 4.340 -0.008 0.000 0.305 284 Q C -0.549 175.505 176.000 0.090 0.000 1.345 284 Q CA 0.010 55.853 55.803 0.067 0.000 0.854 284 Q CB -1.437 27.321 28.738 0.034 0.000 1.162 284 Q HN 0.128 nan 8.270 nan 0.000 0.440 285 V N 0.985 120.972 119.914 0.122 0.000 2.834 285 V HA 0.138 4.253 4.120 -0.008 0.000 0.301 285 V C 0.714 176.945 176.094 0.229 0.000 1.066 285 V CA -0.341 62.009 62.300 0.083 0.000 1.052 285 V CB 1.482 33.211 31.823 -0.156 0.000 1.021 285 V HN 0.349 nan 8.190 nan 0.000 0.480 286 N N 3.545 122.351 118.700 0.177 0.000 2.402 286 N HA 0.296 5.031 4.740 -0.008 0.000 0.252 286 N C -1.001 174.613 175.510 0.174 0.000 1.118 286 N CA -0.058 53.115 53.050 0.206 0.000 0.945 286 N CB -0.131 38.483 38.487 0.212 0.000 1.147 286 N HN 0.609 nan 8.380 nan 0.000 0.495 287 Y N 0.067 120.328 120.300 -0.065 0.000 2.689 287 Y HA 0.693 5.239 4.550 -0.007 0.000 0.333 287 Y C -1.110 174.820 175.900 0.051 0.000 1.208 287 Y CA -1.370 56.583 58.100 -0.246 0.000 1.055 287 Y CB 0.382 38.780 38.460 -0.103 0.000 1.304 287 Y HN 0.312 nan 8.280 nan 0.000 0.455 288 S N 1.104 116.835 115.700 0.052 0.000 2.627 288 S HA 0.796 5.261 4.470 -0.008 0.000 0.283 288 S C -2.055 172.659 174.600 0.190 0.000 1.127 288 S CA -0.818 57.445 58.200 0.106 0.000 0.863 288 S CB 2.085 65.465 63.200 0.300 0.000 1.121 288 S HN 0.692 nan 8.310 nan 0.000 0.479 289 L N 2.361 123.654 121.223 0.115 0.000 2.307 289 L HA 0.613 4.948 4.340 -0.008 0.000 0.284 289 L C -0.200 176.752 176.870 0.137 0.000 1.023 289 L CA -0.165 54.714 54.840 0.064 0.000 0.810 289 L CB 1.069 42.979 42.059 -0.249 0.000 1.231 289 L HN 0.783 nan 8.230 nan 0.000 0.423 290 N N 0.190 118.981 118.700 0.152 0.000 2.357 290 N HA 0.379 5.114 4.740 -0.008 0.000 0.284 290 N C 0.305 175.953 175.510 0.230 0.000 1.236 290 N CA -0.097 53.076 53.050 0.206 0.000 0.774 290 N CB 2.152 40.775 38.487 0.226 0.000 1.534 290 N HN 0.615 nan 8.380 nan 0.000 0.478 291 T N -2.938 111.788 114.554 0.287 0.000 3.009 291 T HA -0.007 4.338 4.350 -0.008 0.000 0.258 291 T C 0.706 175.696 174.700 0.483 0.000 1.063 291 T CA 1.230 63.541 62.100 0.352 0.000 1.139 291 T CB 0.245 69.309 68.868 0.327 0.000 0.890 291 T HN 0.639 nan 8.240 nan 0.000 0.471 292 D N 2.059 122.765 120.400 0.511 0.000 4.059 292 D HA -0.172 4.463 4.640 -0.008 0.000 0.203 292 D C -1.100 175.654 176.300 0.756 0.000 1.123 292 D CA 2.207 56.633 54.000 0.711 0.000 2.357 292 D CB -1.508 39.732 40.800 0.732 0.000 1.180 292 D HN 0.642 nan 8.370 nan 0.000 0.422 293 D N -0.366 120.472 120.400 0.729 0.000 2.381 293 D HA 0.325 4.960 4.640 -0.008 0.000 0.245 293 D C -2.186 174.309 176.300 0.324 0.000 1.297 293 D CA -0.951 53.300 54.000 0.419 0.000 0.931 293 D CB 1.883 42.758 40.800 0.125 0.000 1.334 293 D HN 0.074 nan 8.370 nan 0.000 0.535 294 P HA -0.194 nan 4.420 nan 0.000 0.216 294 P C 1.517 178.901 177.300 0.141 0.000 1.150 294 P CA 0.365 63.619 63.100 0.257 0.000 0.843 294 P CB 0.386 32.199 31.700 0.187 0.000 0.787 295 L N -0.538 120.707 121.223 0.038 0.000 1.970 295 L HA -0.166 4.169 4.340 -0.008 0.000 0.212 295 L C 2.020 178.813 176.870 -0.128 0.000 1.071 295 L CA 2.131 56.917 54.840 -0.089 0.000 0.751 295 L CB -1.301 40.628 42.059 -0.217 0.000 0.889 295 L HN -0.127 nan 8.230 nan 0.000 0.432 296 I N -1.093 119.334 120.570 -0.238 0.000 2.353 296 I HA -0.184 3.982 4.170 -0.008 0.000 0.248 296 I C 1.923 177.942 176.117 -0.163 0.000 1.119 296 I CA 1.165 62.276 61.300 -0.315 0.000 1.417 296 I CB -1.396 36.270 38.000 -0.557 0.000 1.078 296 I HN 0.160 nan 8.210 nan 0.000 0.421 297 F N 1.425 121.521 119.950 0.244 0.000 2.692 297 F HA 0.216 4.737 4.527 -0.009 0.000 0.303 297 F C 0.866 176.909 175.800 0.406 0.000 1.114 297 F CA -0.914 57.286 58.000 0.334 0.000 1.361 297 F CB -1.024 38.215 39.000 0.398 0.000 1.063 297 F HN -0.034 nan 8.300 nan 0.000 0.550 298 K N 1.173 121.775 120.400 0.335 0.000 3.777 298 K HA -0.205 4.110 4.320 -0.008 0.000 0.276 298 K C 0.249 176.994 176.600 0.242 0.000 0.877 298 K CA 0.672 57.098 56.287 0.233 0.000 0.724 298 K CB -1.494 31.133 32.500 0.212 0.000 1.589 298 K HN 0.500 nan 8.250 nan 0.000 0.444 299 S N -1.768 114.076 115.700 0.239 0.000 2.911 299 S HA 0.816 5.281 4.470 -0.008 0.000 0.319 299 S C -0.150 174.502 174.600 0.086 0.000 1.154 299 S CA -0.205 58.077 58.200 0.138 0.000 0.857 299 S CB 2.433 65.768 63.200 0.225 0.000 1.279 299 S HN 0.446 nan 8.310 nan 0.000 0.593 300 T N -2.421 112.159 114.554 0.044 0.000 2.840 300 T HA 0.487 4.832 4.350 -0.008 0.000 0.317 300 T C 0.362 175.088 174.700 0.042 0.000 1.401 300 T CA -0.668 61.447 62.100 0.025 0.000 1.028 300 T CB 0.905 69.754 68.868 -0.030 0.000 1.317 300 T HN 0.566 nan 8.240 nan 0.000 0.495 301 L N 1.405 122.658 121.223 0.051 0.000 2.051 301 L HA -0.050 4.285 4.340 -0.008 0.000 0.214 301 L C 2.115 179.063 176.870 0.130 0.000 1.076 301 L CA 2.563 57.470 54.840 0.113 0.000 0.758 301 L CB -1.216 40.885 42.059 0.071 0.000 0.890 301 L HN 1.013 nan 8.230 nan 0.000 0.433 302 D N -1.775 118.629 120.400 0.006 0.000 2.149 302 D HA -0.197 4.438 4.640 -0.008 0.000 0.198 302 D C 1.951 178.240 176.300 -0.018 0.000 0.990 302 D CA 1.688 55.676 54.000 -0.020 0.000 0.839 302 D CB 0.023 40.774 40.800 -0.081 0.000 0.948 302 D HN 0.414 nan 8.370 nan 0.000 0.460 303 T N 0.008 114.508 114.554 -0.091 0.000 2.653 303 T HA -0.222 4.123 4.350 -0.008 0.000 0.268 303 T C 1.309 175.881 174.700 -0.214 0.000 1.035 303 T CA 2.002 63.951 62.100 -0.253 0.000 1.154 303 T CB -0.613 68.019 68.868 -0.393 0.000 0.862 303 T HN 0.313 nan 8.240 nan 0.000 0.441 304 D N -0.342 120.022 120.400 -0.060 0.000 2.144 304 D HA -0.039 4.596 4.640 -0.008 0.000 0.200 304 D C 1.723 177.938 176.300 -0.143 0.000 0.978 304 D CA 0.836 54.798 54.000 -0.063 0.000 0.833 304 D CB -0.237 40.560 40.800 -0.005 0.000 0.961 304 D HN 0.432 nan 8.370 nan 0.000 0.470 305 Y N 1.036 121.249 120.300 -0.145 0.000 2.314 305 Y HA -0.097 4.448 4.550 -0.007 0.000 0.293 305 Y C 2.422 178.275 175.900 -0.077 0.000 1.129 305 Y CA 0.724 58.713 58.100 -0.185 0.000 1.201 305 Y CB -0.044 38.180 38.460 -0.394 0.000 0.999 305 Y HN -0.062 nan 8.280 nan 0.000 0.541 306 Q N -0.253 119.563 119.800 0.027 0.000 2.046 306 Q HA -0.232 4.103 4.340 -0.008 0.000 0.200 306 Q C 2.475 178.438 176.000 -0.062 0.000 0.975 306 Q CA 1.702 57.496 55.803 -0.015 0.000 0.836 306 Q CB -0.620 28.065 28.738 -0.089 0.000 0.896 306 Q HN 0.595 nan 8.270 nan 0.000 0.428 307 M N 0.800 120.317 119.600 -0.139 0.000 2.080 307 M HA -0.195 4.280 4.480 -0.008 0.000 0.260 307 M C 2.132 178.302 176.300 -0.217 0.000 1.068 307 M CA 2.374 57.575 55.300 -0.166 0.000 1.109 307 M CB -0.237 32.271 32.600 -0.153 0.000 1.342 307 M HN 0.281 nan 8.290 nan 0.000 0.405 308 T N -1.887 112.472 114.554 -0.326 0.000 2.942 308 T HA -0.077 4.268 4.350 -0.008 0.000 0.265 308 T C 1.677 176.229 174.700 -0.246 0.000 1.062 308 T CA 1.339 63.077 62.100 -0.603 0.000 1.139 308 T CB -0.287 67.762 68.868 -1.365 0.000 0.883 308 T HN 0.523 nan 8.240 nan 0.000 0.468 309 K N 1.495 121.916 120.400 0.035 0.000 1.991 309 K HA -0.044 4.271 4.320 -0.008 0.000 0.207 309 K C 2.342 178.987 176.600 0.076 0.000 1.045 309 K CA 1.024 57.412 56.287 0.169 0.000 0.937 309 K CB -0.040 32.649 32.500 0.314 0.000 0.720 309 K HN 0.093 nan 8.250 nan 0.000 0.438 310 K N 0.977 121.399 120.400 0.037 0.000 1.985 310 K HA -0.134 4.182 4.320 -0.008 0.000 0.210 310 K C 1.671 178.274 176.600 0.005 0.000 1.047 310 K CA 1.774 58.070 56.287 0.015 0.000 0.932 310 K CB -0.535 31.961 32.500 -0.008 0.000 0.716 310 K HN 0.368 nan 8.250 nan 0.000 0.439 311 D N -0.210 120.177 120.400 -0.022 0.000 2.340 311 D HA 0.090 4.726 4.640 -0.008 0.000 0.220 311 D C 1.018 177.314 176.300 -0.006 0.000 1.039 311 D CA 0.487 54.481 54.000 -0.010 0.000 0.866 311 D CB 0.338 41.132 40.800 -0.010 0.000 0.913 311 D HN 0.219 nan 8.370 nan 0.000 0.523 312 M N -1.277 118.319 119.600 -0.007 0.000 2.511 312 M HA 0.205 4.680 4.480 -0.008 0.000 0.387 312 M C 0.832 177.254 176.300 0.203 0.000 1.112 312 M CA -0.118 55.225 55.300 0.073 0.000 0.921 312 M CB 1.930 34.522 32.600 -0.014 0.000 1.501 312 M HN -0.087 nan 8.290 nan 0.000 0.538 313 G N 1.215 110.089 108.800 0.122 0.000 2.212 313 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.267 313 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.267 313 G C -0.161 174.781 174.900 0.070 0.000 1.002 313 G CA -0.036 45.112 45.100 0.080 0.000 0.729 313 G HN 0.401 nan 8.290 nan 0.000 0.517 314 F N 2.344 122.176 119.950 -0.196 0.000 2.590 314 F HA 0.341 4.863 4.527 -0.009 0.000 0.389 314 F C 1.834 177.341 175.800 -0.489 0.000 1.049 314 F CA 0.377 58.139 58.000 -0.398 0.000 1.199 314 F CB 0.242 38.908 39.000 -0.557 0.000 1.058 314 F HN 0.264 nan 8.300 nan 0.000 0.556 315 T N -0.350 113.962 114.554 -0.404 0.000 2.814 315 T HA 0.201 4.546 4.350 -0.008 0.000 0.284 315 T C 1.138 175.611 174.700 -0.377 0.000 0.998 315 T CA -0.575 61.356 62.100 -0.281 0.000 0.935 315 T CB 0.984 69.736 68.868 -0.193 0.000 1.167 315 T HN 0.688 nan 8.240 nan 0.000 0.545 316 E N -0.179 119.973 120.200 -0.080 0.000 2.051 316 E HA -0.121 4.224 4.350 -0.008 0.000 0.189 316 E C 2.009 178.598 176.600 -0.018 0.000 0.979 316 E CA 0.703 57.168 56.400 0.108 0.000 0.803 316 E CB -0.088 29.743 29.700 0.218 0.000 0.761 316 E HN 0.759 nan 8.360 nan 0.000 0.451 317 E N 1.562 121.731 120.200 -0.051 0.000 2.147 317 E HA -0.272 4.073 4.350 -0.008 0.000 0.199 317 E C 1.721 178.252 176.600 -0.115 0.000 1.005 317 E CA 1.888 58.254 56.400 -0.057 0.000 0.810 317 E CB -0.232 29.439 29.700 -0.050 0.000 0.736 317 E HN 0.192 nan 8.360 nan 0.000 0.460 318 E N -0.387 119.677 120.200 -0.227 0.000 2.046 318 E HA -0.078 4.267 4.350 -0.008 0.000 0.190 318 E C 1.977 178.449 176.600 -0.214 0.000 0.982 318 E CA 1.421 57.651 56.400 -0.282 0.000 0.800 318 E CB -0.743 28.652 29.700 -0.509 0.000 0.756 318 E HN 0.465 nan 8.360 nan 0.000 0.449 319 F N 0.899 120.684 119.950 -0.275 0.000 2.126 319 F HA -0.188 4.334 4.527 -0.009 0.000 0.299 319 F C 2.281 177.750 175.800 -0.551 0.000 1.096 319 F CA 1.146 58.824 58.000 -0.537 0.000 1.255 319 F CB -0.080 38.200 39.000 -1.200 0.000 0.997 319 F HN 0.005 nan 8.300 nan 0.000 0.479 320 K N -0.019 120.225 120.400 -0.261 0.000 2.057 320 K HA -0.185 4.130 4.320 -0.008 0.000 0.206 320 K C 2.128 178.755 176.600 0.044 0.000 1.050 320 K CA 1.055 57.186 56.287 -0.260 0.000 0.935 320 K CB -0.290 32.039 32.500 -0.286 0.000 0.715 320 K HN 0.175 nan 8.250 nan 0.000 0.439 321 R N 1.584 122.088 120.500 0.006 0.000 2.070 321 R HA -0.160 4.176 4.340 -0.008 0.000 0.233 321 R C 2.449 178.752 176.300 0.006 0.000 1.137 321 R CA 1.706 57.828 56.100 0.036 0.000 0.945 321 R CB -0.401 29.893 30.300 -0.008 0.000 0.845 321 R HN 0.191 nan 8.270 nan 0.000 0.430 322 L N 0.070 121.240 121.223 -0.089 0.000 2.191 322 L HA -0.055 4.280 4.340 -0.008 0.000 0.212 322 L C 1.540 178.390 176.870 -0.032 0.000 1.103 322 L CA 1.753 56.467 54.840 -0.211 0.000 0.769 322 L CB -0.832 40.957 42.059 -0.450 0.000 0.908 322 L HN 0.119 nan 8.230 nan 0.000 0.438 323 N N 0.080 118.837 118.700 0.095 0.000 2.376 323 N HA 0.008 4.743 4.740 -0.008 0.000 0.177 323 N C 1.744 177.354 175.510 0.167 0.000 1.024 323 N CA 1.015 54.188 53.050 0.205 0.000 0.893 323 N CB 0.106 38.835 38.487 0.403 0.000 0.980 323 N HN 0.345 nan 8.380 nan 0.000 0.439 324 I N 1.748 122.417 120.570 0.164 0.000 2.286 324 I HA -0.152 4.013 4.170 -0.008 0.000 0.245 324 I C 1.694 177.821 176.117 0.016 0.000 1.104 324 I CA 0.895 62.232 61.300 0.062 0.000 1.397 324 I CB -1.011 37.064 38.000 0.124 0.000 1.072 324 I HN 0.074 nan 8.210 nan 0.000 0.417 325 N N 1.268 119.995 118.700 0.045 0.000 2.244 325 N HA -0.078 4.658 4.740 -0.008 0.000 0.183 325 N C 1.914 177.431 175.510 0.011 0.000 1.016 325 N CA 1.394 54.476 53.050 0.053 0.000 0.866 325 N CB -0.069 38.472 38.487 0.091 0.000 0.980 325 N HN 0.324 nan 8.380 nan 0.000 0.430 326 A N 0.968 123.803 122.820 0.026 0.000 1.902 326 A HA 0.030 4.345 4.320 -0.008 0.000 0.217 326 A C 2.371 179.883 177.584 -0.120 0.000 1.181 326 A CA 1.817 53.824 52.037 -0.050 0.000 0.623 326 A CB -0.712 18.329 19.000 0.068 0.000 0.818 326 A HN 0.304 nan 8.150 nan 0.000 0.443 327 A N -0.027 122.748 122.820 -0.074 0.000 1.855 327 A HA -0.148 4.167 4.320 -0.008 0.000 0.215 327 A C 2.087 179.575 177.584 -0.161 0.000 1.191 327 A CA 1.747 53.709 52.037 -0.125 0.000 0.613 327 A CB -0.483 18.423 19.000 -0.156 0.000 0.829 327 A HN 0.517 nan 8.150 nan 0.000 0.442 328 K N 0.076 120.401 120.400 -0.124 0.000 2.152 328 K HA -0.072 4.243 4.320 -0.008 0.000 0.206 328 K C 1.716 178.236 176.600 -0.133 0.000 1.048 328 K CA 1.528 57.758 56.287 -0.095 0.000 0.933 328 K CB -0.141 32.340 32.500 -0.032 0.000 0.721 328 K HN 0.397 nan 8.250 nan 0.000 0.447 329 S N 0.869 116.431 115.700 -0.229 0.000 2.575 329 S HA 0.010 4.476 4.470 -0.008 0.000 0.215 329 S C 0.486 174.810 174.600 -0.461 0.000 0.966 329 S CA -0.211 57.778 58.200 -0.352 0.000 0.911 329 S CB 0.142 62.944 63.200 -0.663 0.000 0.780 329 S HN 0.361 nan 8.310 nan 0.000 0.514 330 S N 1.048 116.536 115.700 -0.353 0.000 2.572 330 S HA 0.162 4.627 4.470 -0.008 0.000 0.267 330 S C 0.096 174.502 174.600 -0.323 0.000 1.361 330 S CA -0.148 57.855 58.200 -0.329 0.000 1.009 330 S CB -0.066 63.007 63.200 -0.212 0.000 0.888 330 S HN 0.199 nan 8.310 nan 0.000 0.553 331 F N 0.081 119.931 119.950 -0.166 0.000 2.660 331 F HA 0.436 4.958 4.527 -0.009 0.000 0.297 331 F C 0.228 175.943 175.800 -0.141 0.000 1.132 331 F CA -1.137 56.648 58.000 -0.358 0.000 1.372 331 F CB -0.832 38.048 39.000 -0.200 0.000 1.003 331 F HN 0.294 nan 8.300 nan 0.000 0.524 332 L N 1.426 122.656 121.223 0.012 0.000 2.436 332 L HA 0.355 4.690 4.340 -0.008 0.000 0.265 332 L C -2.029 174.855 176.870 0.022 0.000 1.168 332 L CA -2.464 52.364 54.840 -0.021 0.000 0.815 332 L CB 0.108 42.027 42.059 -0.234 0.000 1.109 332 L HN -0.142 nan 8.230 nan 0.000 0.462 333 P HA 0.068 nan 4.420 nan 0.000 0.271 333 P C 0.339 177.649 177.300 0.017 0.000 1.220 333 P CA -0.199 62.936 63.100 0.058 0.000 0.768 333 P CB 0.531 32.259 31.700 0.046 0.000 0.848 334 E N 2.448 122.666 120.200 0.030 0.000 2.149 334 E HA -0.329 4.016 4.350 -0.008 0.000 0.215 334 E C 1.448 178.044 176.600 -0.007 0.000 1.055 334 E CA 1.840 58.246 56.400 0.010 0.000 0.870 334 E CB -0.739 28.975 29.700 0.023 0.000 0.764 334 E HN 0.611 nan 8.360 nan 0.000 0.463 335 D N 0.744 121.144 120.400 0.001 0.000 2.230 335 D HA -0.227 4.408 4.640 -0.008 0.000 0.189 335 D C 1.610 177.897 176.300 -0.022 0.000 1.006 335 D CA 2.091 56.088 54.000 -0.004 0.000 0.853 335 D CB -0.260 40.542 40.800 0.003 0.000 0.959 335 D HN 0.326 nan 8.370 nan 0.000 0.449 336 E N -0.521 119.659 120.200 -0.033 0.000 2.358 336 E HA -0.091 4.254 4.350 -0.008 0.000 0.195 336 E C 2.018 178.549 176.600 -0.116 0.000 1.010 336 E CA 0.260 56.621 56.400 -0.065 0.000 0.856 336 E CB 0.080 29.743 29.700 -0.062 0.000 0.795 336 E HN 0.332 nan 8.360 nan 0.000 0.504 337 K N 1.197 121.532 120.400 -0.108 0.000 2.103 337 K HA -0.116 4.199 4.320 -0.008 0.000 0.204 337 K C 1.753 178.285 176.600 -0.113 0.000 1.052 337 K CA 0.830 57.030 56.287 -0.144 0.000 0.945 337 K CB 0.285 32.720 32.500 -0.108 0.000 0.722 337 K HN -0.149 nan 8.250 nan 0.000 0.443 338 K N 1.211 121.573 120.400 -0.063 0.000 2.097 338 K HA -0.143 4.172 4.320 -0.008 0.000 0.206 338 K C 1.891 178.465 176.600 -0.044 0.000 1.049 338 K CA 1.509 57.776 56.287 -0.032 0.000 0.933 338 K CB -0.184 32.314 32.500 -0.004 0.000 0.717 338 K HN 0.366 nan 8.250 nan 0.000 0.442 339 E N 0.618 120.785 120.200 -0.056 0.000 2.153 339 E HA -0.162 4.183 4.350 -0.008 0.000 0.194 339 E C 1.875 178.422 176.600 -0.088 0.000 0.988 339 E CA 0.577 56.944 56.400 -0.055 0.000 0.811 339 E CB -0.086 29.585 29.700 -0.049 0.000 0.746 339 E HN 0.033 nan 8.360 nan 0.000 0.466 340 L N 0.677 121.819 121.223 -0.135 0.000 2.072 340 L HA -0.083 4.252 4.340 -0.008 0.000 0.205 340 L C 1.909 178.653 176.870 -0.210 0.000 1.079 340 L CA 1.387 56.124 54.840 -0.173 0.000 0.752 340 L CB -0.246 41.666 42.059 -0.244 0.000 0.906 340 L HN 0.107 nan 8.230 nan 0.000 0.436 341 L N -0.537 120.553 121.223 -0.222 0.000 2.046 341 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 341 L C 2.240 178.916 176.870 -0.324 0.000 1.077 341 L CA 1.413 56.030 54.840 -0.372 0.000 0.747 341 L CB -0.738 41.169 42.059 -0.255 0.000 0.896 341 L HN 0.319 nan 8.230 nan 0.000 0.432 342 D N -0.209 120.153 120.400 -0.064 0.000 2.144 342 D HA -0.162 4.473 4.640 -0.008 0.000 0.200 342 D C 2.077 178.367 176.300 -0.018 0.000 0.978 342 D CA 0.964 55.001 54.000 0.062 0.000 0.833 342 D CB 0.036 40.868 40.800 0.053 0.000 0.961 342 D HN 0.144 nan 8.370 nan 0.000 0.470 343 L N 1.010 122.176 121.223 -0.094 0.000 1.989 343 L HA -0.153 4.182 4.340 -0.008 0.000 0.211 343 L C 2.302 179.056 176.870 -0.193 0.000 1.071 343 L CA 1.512 56.284 54.840 -0.112 0.000 0.749 343 L CB -0.739 41.252 42.059 -0.114 0.000 0.890 343 L HN -0.010 nan 8.230 nan 0.000 0.431 344 L N -1.990 119.032 121.223 -0.335 0.000 2.046 344 L HA -0.252 4.083 4.340 -0.008 0.000 0.208 344 L C 2.534 179.099 176.870 -0.507 0.000 1.077 344 L CA 1.171 55.630 54.840 -0.634 0.000 0.747 344 L CB -0.811 40.819 42.059 -0.716 0.000 0.896 344 L HN 0.269 nan 8.230 nan 0.000 0.432 345 Y N 1.013 121.192 120.300 -0.202 0.000 2.114 345 Y HA -0.280 4.265 4.550 -0.008 0.000 0.284 345 Y C 2.678 178.566 175.900 -0.021 0.000 1.143 345 Y CA 1.503 59.570 58.100 -0.056 0.000 1.135 345 Y CB -0.767 37.682 38.460 -0.019 0.000 0.980 345 Y HN 0.240 nan 8.280 nan 0.000 0.499 346 K N 0.026 120.505 120.400 0.131 0.000 2.360 346 K HA -0.010 4.306 4.320 -0.008 0.000 0.201 346 K C 1.842 178.472 176.600 0.050 0.000 1.046 346 K CA 1.336 57.667 56.287 0.074 0.000 0.945 346 K CB -0.307 32.218 32.500 0.041 0.000 0.750 346 K HN 0.212 nan 8.250 nan 0.000 0.464 347 A N 0.432 123.255 122.820 0.005 0.000 2.044 347 A HA 0.105 4.420 4.320 -0.008 0.000 0.213 347 A C 1.622 179.324 177.584 0.197 0.000 1.169 347 A CA 0.037 52.086 52.037 0.020 0.000 0.724 347 A CB -0.445 18.501 19.000 -0.089 0.000 0.840 347 A HN 0.406 nan 8.150 nan 0.000 0.463 348 Y N -0.004 120.348 120.300 0.087 0.000 2.420 348 Y HA 0.069 4.614 4.550 -0.008 0.000 0.292 348 Y C 1.509 177.473 175.900 0.107 0.000 1.119 348 Y CA -0.103 58.067 58.100 0.117 0.000 1.229 348 Y CB 0.175 38.742 38.460 0.179 0.000 1.026 348 Y HN 0.212 nan 8.280 nan 0.000 0.554 349 R N 0.000 120.655 120.500 0.259 0.000 2.786 349 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 349 R CA 0.000 56.195 56.100 0.158 0.000 0.921 349 R CB 0.000 30.376 30.300 0.126 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535