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 9ldb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIHN LLKEEHXVPH XNKITVVGVG AVGMACAISI LMKELADEIA DATA SEQUENCE LVDVMEDKLK GEMMDLQHGS LFLRTPKIVS GXKDYNVTAN SRLVVITAGA DATA SEQUENCE RQQXEGESRL NLVQRNVNIF KFIIPNIVKY SNCKLLVVSN PVDILTYVAW DATA SEQUENCE KISGFPKNRV IGSGCNLDSA RFRYLMGERL GVHPLSCHGW ILGEHGDSSV DATA SEQUENCE PVWSGVNVSK NLHPELGTDA DKEHWKAVHK EVVDSAYEVI KLKGYTSWAI DATA SEQUENCE GLSVADLAES IMKNLRRVHP ISTMIKGLYG IKENVFLSVP CILGQNGISX DATA SEQUENCE DVVKVTLTPE EEAHLKKSAD TLWGIQKELQ F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.715 112.842 114.554 0.005 0.000 2.899 2 T HA 0.426 4.787 4.350 0.018 0.000 0.295 2 T C 1.321 176.024 174.700 0.005 0.000 1.033 2 T CA 0.228 62.330 62.100 0.004 0.000 1.084 2 T CB 0.859 69.729 68.868 0.002 0.000 0.979 2 T HN 0.847 nan 8.240 nan 0.000 0.532 3 L N 2.137 123.362 121.223 0.003 0.000 1.971 3 L HA -0.070 4.281 4.340 0.018 0.000 0.215 3 L C 2.565 179.438 176.870 0.004 0.000 1.072 3 L CA 1.965 56.807 54.840 0.003 0.000 0.758 3 L CB -1.371 40.688 42.059 0.000 0.000 0.889 3 L HN 0.888 nan 8.230 nan 0.000 0.433 4 K N -0.579 119.822 120.400 0.002 0.000 2.144 4 K HA -0.232 4.098 4.320 0.018 0.000 0.209 4 K C 1.745 178.349 176.600 0.006 0.000 1.047 4 K CA 1.905 58.193 56.287 0.002 0.000 0.927 4 K CB -0.275 32.224 32.500 -0.002 0.000 0.716 4 K HN 0.505 nan 8.250 nan 0.000 0.454 5 D N -0.045 120.360 120.400 0.009 0.000 2.249 5 D HA -0.074 4.577 4.640 0.018 0.000 0.205 5 D C 1.826 178.142 176.300 0.026 0.000 0.962 5 D CA 0.872 54.881 54.000 0.015 0.000 0.860 5 D CB 0.177 40.985 40.800 0.013 0.000 0.955 5 D HN 0.333 nan 8.370 nan 0.000 0.505 6 Q N -0.055 119.757 119.800 0.019 0.000 2.187 6 Q HA -0.013 4.338 4.340 0.018 0.000 0.199 6 Q C 2.100 178.114 176.000 0.024 0.000 0.957 6 Q CA 0.462 56.277 55.803 0.020 0.000 0.857 6 Q CB 0.288 29.034 28.738 0.012 0.000 0.929 6 Q HN 0.185 nan 8.270 nan 0.000 0.453 7 L N -0.065 121.170 121.223 0.021 0.000 2.145 7 L HA 0.172 4.523 4.340 0.018 0.000 0.201 7 L C 0.497 177.386 176.870 0.031 0.000 1.075 7 L CA 1.012 55.864 54.840 0.020 0.000 0.773 7 L CB 0.526 42.591 42.059 0.010 0.000 0.936 7 L HN -0.032 nan 8.230 nan 0.000 0.451 8 I N 0.177 120.767 120.570 0.034 0.000 2.433 8 I HA 0.204 4.385 4.170 0.018 0.000 0.292 8 I C -0.852 175.303 176.117 0.063 0.000 1.001 8 I CA -0.637 60.687 61.300 0.040 0.000 1.119 8 I CB 1.333 39.338 38.000 0.010 0.000 1.289 8 I HN 0.089 nan 8.210 nan 0.000 0.438 9 H N 7.697 126.764 119.070 -0.003 0.000 2.581 9 H HA 0.252 4.818 4.556 0.018 0.000 0.308 9 H C -1.031 174.296 175.328 -0.002 0.000 1.040 9 H CA -0.402 55.645 56.048 -0.002 0.000 1.231 9 H CB 1.181 30.942 29.762 -0.002 0.000 1.396 9 H HN 0.662 nan 8.280 nan 0.000 0.467 10 N N 4.607 123.049 118.700 -0.429 0.000 2.520 10 N HA 0.004 4.754 4.740 0.018 0.000 0.273 10 N C 0.013 175.303 175.510 -0.368 0.000 1.155 10 N CA -0.175 52.702 53.050 -0.288 0.000 0.967 10 N CB 1.140 39.524 38.487 -0.172 0.000 1.092 10 N HN 0.574 nan 8.380 nan 0.000 0.457 11 L N 3.099 124.218 121.223 -0.173 0.000 2.586 11 L HA 0.427 4.778 4.340 0.018 0.000 0.204 11 L C 0.296 177.135 176.870 -0.053 0.000 1.053 11 L CA 0.326 55.111 54.840 -0.091 0.000 0.856 11 L CB 0.193 42.236 42.059 -0.027 0.000 1.192 11 L HN 0.521 nan 8.230 nan 0.000 0.484 12 L N -0.808 120.388 121.223 -0.045 0.000 2.283 12 L HA 0.540 4.891 4.340 0.018 0.000 0.259 12 L C -1.469 175.385 176.870 -0.027 0.000 1.027 12 L CA -0.709 54.116 54.840 -0.025 0.000 0.828 12 L CB 1.889 43.940 42.059 -0.013 0.000 1.380 12 L HN -0.055 nan 8.230 nan 0.000 0.425 13 K N -0.445 119.948 120.400 -0.011 0.000 2.443 13 K HA 0.416 4.747 4.320 0.018 0.000 0.251 13 K C -1.080 175.526 176.600 0.010 0.000 0.972 13 K CA -0.871 55.414 56.287 -0.003 0.000 0.833 13 K CB 0.903 33.409 32.500 0.010 0.000 1.317 13 K HN 0.436 nan 8.250 nan 0.000 0.441 14 E N 0.623 120.826 120.200 0.006 0.000 2.077 14 E HA -0.260 4.101 4.350 0.018 0.000 0.205 14 E C -0.007 176.638 176.600 0.075 0.000 0.619 14 E CA 0.573 56.959 56.400 -0.023 0.000 0.642 14 E CB -0.601 29.150 29.700 0.084 0.000 1.021 14 E HN 0.492 nan 8.360 nan 0.000 0.311 15 E N 1.430 121.649 120.200 0.032 0.000 3.056 15 E HA 0.051 4.412 4.350 0.018 0.000 0.275 15 E C 0.015 176.688 176.600 0.120 0.000 1.468 15 E CA 0.032 56.496 56.400 0.107 0.000 1.219 15 E CB 0.455 30.196 29.700 0.069 0.000 1.119 15 E HN 0.627 nan 8.360 nan 0.000 0.710 19 P HA 0.505 nan 4.420 nan 0.000 0.279 19 P C -0.989 176.306 177.300 -0.008 0.000 1.252 19 P CA 0.037 63.182 63.100 0.075 0.000 0.811 19 P CB 1.599 33.332 31.700 0.055 0.000 1.035 23 K N 1.608 122.036 120.400 0.047 0.000 2.172 23 K HA 0.552 4.882 4.320 0.018 0.000 0.276 23 K C -0.924 175.695 176.600 0.032 0.000 1.013 23 K CA -0.239 56.069 56.287 0.034 0.000 0.913 23 K CB 0.954 33.471 32.500 0.028 0.000 1.055 23 K HN 0.195 nan 8.250 nan 0.000 0.461 24 I N 2.692 123.277 120.570 0.025 0.000 2.498 24 I HA 0.213 4.393 4.170 0.018 0.000 0.290 24 I C -0.491 175.631 176.117 0.008 0.000 1.032 24 I CA -0.762 60.551 61.300 0.022 0.000 1.073 24 I CB 2.419 40.433 38.000 0.023 0.000 1.251 24 I HN 0.571 nan 8.210 nan 0.000 0.426 25 T N 5.065 119.624 114.554 0.008 0.000 2.855 25 T HA 0.558 4.919 4.350 0.018 0.000 0.281 25 T C -0.514 174.177 174.700 -0.014 0.000 1.007 25 T CA -0.498 61.594 62.100 -0.012 0.000 1.009 25 T CB 2.109 70.967 68.868 -0.016 0.000 0.983 25 T HN 0.202 nan 8.240 nan 0.000 0.455 26 V N 3.405 123.300 119.914 -0.032 0.000 2.409 26 V HA 0.329 4.460 4.120 0.018 0.000 0.290 26 V C -0.208 175.853 176.094 -0.055 0.000 1.017 26 V CA -0.833 61.449 62.300 -0.031 0.000 0.841 26 V CB 1.593 33.402 31.823 -0.023 0.000 1.003 26 V HN 0.716 nan 8.190 nan 0.000 0.426 27 V N 4.385 124.271 119.914 -0.047 0.000 2.368 27 V HA 0.792 4.923 4.120 0.018 0.000 0.266 27 V C 0.777 176.849 176.094 -0.036 0.000 1.045 27 V CA 0.543 62.810 62.300 -0.055 0.000 0.899 27 V CB 0.597 32.396 31.823 -0.039 0.000 1.006 27 V HN 1.266 nan 8.190 nan 0.000 0.470 28 G N 3.749 112.524 108.800 -0.042 0.000 3.434 28 G HA2 0.021 3.992 3.960 0.018 0.000 0.686 28 G HA3 0.021 3.992 3.960 0.018 0.000 0.686 28 G C -0.559 174.317 174.900 -0.040 0.000 1.099 28 G CA -0.416 44.668 45.100 -0.026 0.000 0.931 28 G HN 1.683 nan 8.290 nan 0.000 0.520 29 V N 1.673 121.558 119.914 -0.048 0.000 2.776 29 V HA 0.797 4.928 4.120 0.018 0.000 0.332 29 V C 1.018 177.071 176.094 -0.068 0.000 1.201 29 V CA 0.813 63.080 62.300 -0.054 0.000 1.401 29 V CB 0.198 31.989 31.823 -0.053 0.000 1.552 29 V HN 1.696 nan 8.190 nan 0.000 0.605 30 G N 0.426 109.178 108.800 -0.080 0.000 2.702 30 G HA2 0.585 4.556 3.960 0.018 0.000 0.254 30 G HA3 0.585 4.556 3.960 0.018 0.000 0.254 30 G C 1.038 175.836 174.900 -0.169 0.000 1.380 30 G CA -0.161 44.865 45.100 -0.123 0.000 1.042 30 G HN 0.684 nan 8.290 nan 0.000 0.557 31 A N -1.267 121.395 122.820 -0.264 0.000 1.884 31 A HA -0.090 4.241 4.320 0.018 0.000 0.219 31 A C 2.495 179.944 177.584 -0.224 0.000 1.197 31 A CA 2.648 54.482 52.037 -0.338 0.000 0.637 31 A CB -0.943 17.683 19.000 -0.623 0.000 0.827 31 A HN 0.571 nan 8.150 nan 0.000 0.450 32 V N -0.455 119.367 119.914 -0.154 0.000 2.379 32 V HA -0.085 4.046 4.120 0.018 0.000 0.245 32 V C 2.816 178.870 176.094 -0.066 0.000 1.044 32 V CA 1.772 64.015 62.300 -0.096 0.000 1.036 32 V CB -1.452 30.339 31.823 -0.053 0.000 0.664 32 V HN 0.637 nan 8.190 nan 0.000 0.453 33 G N -0.276 108.486 108.800 -0.062 0.000 2.421 33 G HA2 -0.240 3.731 3.960 0.018 0.000 0.216 33 G HA3 -0.240 3.731 3.960 0.018 0.000 0.216 33 G C 1.503 176.382 174.900 -0.035 0.000 1.171 33 G CA 1.003 46.079 45.100 -0.041 0.000 0.775 33 G HN 0.310 nan 8.290 nan 0.000 0.543 34 M N 1.093 120.664 119.600 -0.048 0.000 2.319 34 M HA 0.211 4.702 4.480 0.018 0.000 0.265 34 M C 2.894 179.204 176.300 0.017 0.000 1.068 34 M CA 0.710 55.998 55.300 -0.019 0.000 1.118 34 M CB -1.095 31.486 32.600 -0.031 0.000 1.395 34 M HN 0.312 nan 8.290 nan 0.000 0.435 35 A N -0.778 122.030 122.820 -0.019 0.000 1.930 35 A HA -0.141 4.190 4.320 0.018 0.000 0.217 35 A C 2.505 180.136 177.584 0.079 0.000 1.175 35 A CA 1.514 53.580 52.037 0.047 0.000 0.627 35 A CB -1.064 17.892 19.000 -0.072 0.000 0.815 35 A HN 0.531 nan 8.150 nan 0.000 0.443 36 C N -1.171 118.148 119.300 0.032 0.000 2.476 36 C HA 0.121 4.591 4.460 0.018 0.000 0.278 36 C C 3.331 178.347 174.990 0.043 0.000 1.274 36 C CA 0.709 59.748 59.018 0.036 0.000 1.713 36 C CB -1.231 26.518 27.740 0.015 0.000 2.039 36 C HN 0.706 nan 8.230 nan 0.000 0.484 37 A N 0.179 123.019 122.820 0.033 0.000 1.908 37 A HA -0.197 4.134 4.320 0.018 0.000 0.218 37 A C 1.996 179.611 177.584 0.051 0.000 1.181 37 A CA 1.942 53.998 52.037 0.032 0.000 0.627 37 A CB -0.632 18.379 19.000 0.018 0.000 0.818 37 A HN 0.477 nan 8.150 nan 0.000 0.445 38 I N -0.127 120.488 120.570 0.074 0.000 2.202 38 I HA -0.157 4.024 4.170 0.018 0.000 0.242 38 I C 2.555 178.721 176.117 0.082 0.000 1.091 38 I CA 2.018 63.373 61.300 0.090 0.000 1.368 38 I CB -0.479 37.603 38.000 0.137 0.000 1.058 38 I HN 0.241 nan 8.210 nan 0.000 0.410 39 S N 0.463 116.220 115.700 0.094 0.000 2.356 39 S HA -0.133 4.348 4.470 0.018 0.000 0.223 39 S C 2.100 176.736 174.600 0.060 0.000 1.032 39 S CA 1.835 60.083 58.200 0.081 0.000 1.005 39 S CB -0.468 62.787 63.200 0.091 0.000 0.867 39 S HN 0.453 nan 8.310 nan 0.000 0.449 40 I N 1.064 121.666 120.570 0.054 0.000 2.315 40 I HA -0.152 4.029 4.170 0.018 0.000 0.248 40 I C 2.049 178.191 176.117 0.043 0.000 1.117 40 I CA 1.014 62.340 61.300 0.044 0.000 1.404 40 I CB -0.260 37.762 38.000 0.037 0.000 1.071 40 I HN 0.234 nan 8.210 nan 0.000 0.419 41 L N -0.294 120.956 121.223 0.045 0.000 2.093 41 L HA -0.183 4.168 4.340 0.018 0.000 0.208 41 L C 2.549 179.447 176.870 0.047 0.000 1.085 41 L CA 1.277 56.144 54.840 0.045 0.000 0.755 41 L CB -0.273 41.814 42.059 0.047 0.000 0.904 41 L HN 0.260 nan 8.230 nan 0.000 0.435 42 M N -1.021 118.608 119.600 0.048 0.000 2.394 42 M HA -0.159 4.332 4.480 0.018 0.000 0.264 42 M C 1.756 178.079 176.300 0.039 0.000 1.073 42 M CA 1.362 56.688 55.300 0.043 0.000 1.111 42 M CB -0.117 32.505 32.600 0.036 0.000 1.401 42 M HN 0.085 nan 8.290 nan 0.000 0.448 43 K N 0.477 120.901 120.400 0.041 0.000 2.404 43 K HA 0.057 4.387 4.320 0.018 0.000 0.194 43 K C -0.291 176.332 176.600 0.038 0.000 1.023 43 K CA 0.174 56.485 56.287 0.039 0.000 1.094 43 K CB 0.311 32.837 32.500 0.043 0.000 0.841 43 K HN 0.288 nan 8.250 nan 0.000 0.523 44 E N 0.729 120.952 120.200 0.037 0.000 2.252 44 E HA -0.212 4.149 4.350 0.018 0.000 0.218 44 E C 0.340 176.960 176.600 0.034 0.000 1.253 44 E CA -0.012 56.409 56.400 0.034 0.000 0.705 44 E CB -1.502 28.217 29.700 0.031 0.000 1.172 44 E HN 0.333 nan 8.360 nan 0.000 0.369 45 L N -1.322 119.923 121.223 0.036 0.000 2.416 45 L HA 0.284 4.635 4.340 0.018 0.000 0.216 45 L C 1.185 178.077 176.870 0.037 0.000 1.098 45 L CA 0.666 55.529 54.840 0.037 0.000 0.840 45 L CB 0.095 42.178 42.059 0.039 0.000 0.981 45 L HN 0.254 nan 8.230 nan 0.000 0.462 46 A N 0.321 123.162 122.820 0.035 0.000 2.354 46 A HA 0.465 4.795 4.320 0.018 0.000 0.321 46 A C -0.295 177.309 177.584 0.033 0.000 1.125 46 A CA -0.383 51.675 52.037 0.036 0.000 0.799 46 A CB 0.987 20.006 19.000 0.031 0.000 1.293 46 A HN 0.213 nan 8.150 nan 0.000 0.452 47 D N -0.480 119.943 120.400 0.038 0.000 2.449 47 D HA 0.139 4.790 4.640 0.018 0.000 0.210 47 D C 0.185 176.503 176.300 0.030 0.000 1.094 47 D CA 0.333 54.353 54.000 0.034 0.000 0.846 47 D CB 0.518 41.343 40.800 0.042 0.000 1.003 47 D HN 0.563 nan 8.370 nan 0.000 0.504 48 E N -0.084 120.134 120.200 0.030 0.000 2.311 48 E HA 0.423 4.784 4.350 0.018 0.000 0.281 48 E C -1.746 174.863 176.600 0.015 0.000 0.905 48 E CA -0.609 55.803 56.400 0.020 0.000 0.778 48 E CB 2.157 31.872 29.700 0.024 0.000 1.240 48 E HN 0.055 nan 8.360 nan 0.000 0.410 49 I N 3.038 123.611 120.570 0.006 0.000 2.509 49 I HA 0.722 4.903 4.170 0.018 0.000 0.293 49 I C -1.282 174.823 176.117 -0.019 0.000 1.020 49 I CA -0.629 60.669 61.300 -0.002 0.000 1.088 49 I CB 1.449 39.450 38.000 0.002 0.000 1.267 49 I HN 0.668 nan 8.210 nan 0.000 0.430 50 A N 8.352 131.154 122.820 -0.030 0.000 2.318 50 A HA 0.744 5.075 4.320 0.018 0.000 0.317 50 A C -1.353 176.186 177.584 -0.075 0.000 1.159 50 A CA -0.559 51.443 52.037 -0.059 0.000 0.799 50 A CB 1.051 20.010 19.000 -0.067 0.000 1.194 50 A HN 0.691 nan 8.150 nan 0.000 0.479 51 L N 2.953 124.122 121.223 -0.090 0.000 2.341 51 L HA 0.673 5.024 4.340 0.018 0.000 0.278 51 L C -1.001 175.781 176.870 -0.146 0.000 1.005 51 L CA -0.900 53.881 54.840 -0.097 0.000 0.818 51 L CB 1.949 43.965 42.059 -0.072 0.000 1.259 51 L HN 0.440 nan 8.230 nan 0.000 0.418 52 V N 1.815 121.625 119.914 -0.173 0.000 2.638 52 V HA 0.593 4.723 4.120 0.018 0.000 0.306 52 V C -0.844 175.158 176.094 -0.154 0.000 1.052 52 V CA -0.564 61.588 62.300 -0.247 0.000 0.885 52 V CB 2.280 33.814 31.823 -0.482 0.000 0.999 52 V HN 0.733 nan 8.190 nan 0.000 0.424 53 D N 1.517 121.845 120.400 -0.119 0.000 2.599 53 D HA 0.343 4.994 4.640 0.018 0.000 0.252 53 D C 0.368 176.662 176.300 -0.011 0.000 1.232 53 D CA -0.202 53.770 54.000 -0.047 0.000 0.819 53 D CB 3.008 43.782 40.800 -0.043 0.000 1.401 53 D HN 0.418 nan 8.370 nan 0.000 0.429 54 V N -1.090 118.841 119.914 0.029 0.000 3.354 54 V HA 0.238 4.369 4.120 0.018 0.000 0.258 54 V C 1.099 177.197 176.094 0.006 0.000 1.159 54 V CA 0.232 62.556 62.300 0.039 0.000 1.125 54 V CB -0.195 31.669 31.823 0.069 0.000 0.774 54 V HN 0.396 nan 8.190 nan 0.000 0.464 55 M N 1.537 121.134 119.600 -0.005 0.000 2.455 55 M HA 0.268 4.759 4.480 0.018 0.000 0.331 55 M C 1.063 177.351 176.300 -0.021 0.000 1.481 55 M CA 0.365 55.656 55.300 -0.015 0.000 1.362 55 M CB -0.006 32.581 32.600 -0.021 0.000 1.564 55 M HN 0.447 nan 8.290 nan 0.000 0.458 56 E N 1.386 121.575 120.200 -0.019 0.000 2.058 56 E HA -0.225 4.136 4.350 0.018 0.000 0.194 56 E C 0.841 177.426 176.600 -0.025 0.000 0.997 56 E CA 1.554 57.940 56.400 -0.023 0.000 0.801 56 E CB 0.317 30.006 29.700 -0.018 0.000 0.746 56 E HN 0.626 nan 8.360 nan 0.000 0.450 57 D N 0.301 120.688 120.400 -0.021 0.000 2.077 57 D HA -0.145 4.506 4.640 0.018 0.000 0.193 57 D C 1.784 178.069 176.300 -0.025 0.000 0.989 57 D CA 0.833 54.821 54.000 -0.020 0.000 0.831 57 D CB -0.182 40.609 40.800 -0.015 0.000 0.979 57 D HN -0.085 nan 8.370 nan 0.000 0.449 58 K N 0.364 120.748 120.400 -0.027 0.000 2.077 58 K HA -0.205 4.126 4.320 0.018 0.000 0.213 58 K C 2.165 178.742 176.600 -0.038 0.000 1.051 58 K CA 0.831 57.098 56.287 -0.032 0.000 0.929 58 K CB -0.658 31.821 32.500 -0.035 0.000 0.715 58 K HN 0.122 nan 8.250 nan 0.000 0.451 59 L N 1.599 122.798 121.223 -0.041 0.000 1.994 59 L HA -0.201 4.150 4.340 0.018 0.000 0.208 59 L C 2.531 179.371 176.870 -0.050 0.000 1.071 59 L CA 2.210 57.020 54.840 -0.049 0.000 0.745 59 L CB -0.587 41.440 42.059 -0.053 0.000 0.892 59 L HN 0.145 nan 8.230 nan 0.000 0.431 60 K N -0.984 119.390 120.400 -0.043 0.000 2.097 60 K HA -0.089 4.242 4.320 0.018 0.000 0.205 60 K C 1.985 178.555 176.600 -0.050 0.000 1.050 60 K CA 1.378 57.639 56.287 -0.044 0.000 0.938 60 K CB -0.667 31.813 32.500 -0.033 0.000 0.718 60 K HN 0.444 nan 8.250 nan 0.000 0.442 61 G N 1.051 109.825 108.800 -0.043 0.000 2.421 61 G HA2 -0.236 3.734 3.960 0.018 0.000 0.216 61 G HA3 -0.236 3.734 3.960 0.018 0.000 0.216 61 G C 1.322 176.186 174.900 -0.059 0.000 1.171 61 G CA 0.662 45.736 45.100 -0.044 0.000 0.775 61 G HN 0.286 nan 8.290 nan 0.000 0.543 62 E N -0.057 120.112 120.200 -0.052 0.000 2.047 62 E HA -0.068 4.293 4.350 0.018 0.000 0.191 62 E C 2.390 178.951 176.600 -0.065 0.000 0.987 62 E CA 0.468 56.839 56.400 -0.049 0.000 0.799 62 E CB -0.536 29.139 29.700 -0.042 0.000 0.752 62 E HN 0.443 nan 8.360 nan 0.000 0.449 63 M N 0.162 119.721 119.600 -0.068 0.000 2.226 63 M HA -0.288 4.203 4.480 0.018 0.000 0.257 63 M C 2.340 178.568 176.300 -0.119 0.000 1.070 63 M CA 1.860 57.115 55.300 -0.075 0.000 1.087 63 M CB -0.178 32.382 32.600 -0.066 0.000 1.278 63 M HN 0.088 nan 8.290 nan 0.000 0.426 64 M N -0.526 118.974 119.600 -0.167 0.000 2.082 64 M HA -0.268 4.223 4.480 0.018 0.000 0.258 64 M C 1.812 177.791 176.300 -0.534 0.000 1.069 64 M CA 1.995 57.089 55.300 -0.344 0.000 1.102 64 M CB -0.921 31.498 32.600 -0.302 0.000 1.336 64 M HN 0.327 nan 8.290 nan 0.000 0.404 65 D N 0.664 120.877 120.400 -0.311 0.000 2.092 65 D HA -0.118 4.533 4.640 0.018 0.000 0.193 65 D C 2.013 178.263 176.300 -0.083 0.000 0.994 65 D CA 1.315 55.219 54.000 -0.161 0.000 0.828 65 D CB -0.128 40.643 40.800 -0.048 0.000 0.963 65 D HN 0.266 nan 8.370 nan 0.000 0.450 66 L N 0.096 121.284 121.223 -0.059 0.000 1.994 66 L HA -0.202 4.149 4.340 0.018 0.000 0.208 66 L C 2.706 179.577 176.870 0.002 0.000 1.071 66 L CA 1.248 56.086 54.840 -0.004 0.000 0.745 66 L CB -0.603 41.452 42.059 -0.007 0.000 0.892 66 L HN 0.129 nan 8.230 nan 0.000 0.431 67 Q N -0.711 119.059 119.800 -0.050 0.000 2.112 67 Q HA -0.257 4.094 4.340 0.018 0.000 0.206 67 Q C 2.053 178.106 176.000 0.088 0.000 0.987 67 Q CA 1.811 57.611 55.803 -0.005 0.000 0.858 67 Q CB -0.314 28.405 28.738 -0.032 0.000 0.905 67 Q HN 0.635 nan 8.270 nan 0.000 0.420 68 H N -1.367 117.729 119.070 0.043 0.000 2.422 68 H HA -0.093 4.473 4.556 0.017 0.000 0.298 68 H C 1.826 177.215 175.328 0.102 0.000 1.098 68 H CA 0.473 56.555 56.048 0.056 0.000 1.315 68 H CB 0.042 29.842 29.762 0.063 0.000 1.382 68 H HN 0.346 nan 8.280 nan 0.000 0.523 69 G N -0.894 108.052 108.800 0.243 0.000 3.141 69 G HA2 -0.058 3.913 3.960 0.018 0.000 0.218 69 G HA3 -0.058 3.913 3.960 0.018 0.000 0.218 69 G C 1.399 176.416 174.900 0.195 0.000 1.170 69 G CA 0.094 45.397 45.100 0.338 0.000 0.769 69 G HN 0.200 nan 8.290 nan 0.000 0.546 70 S N 0.662 116.400 115.700 0.064 0.000 2.368 70 S HA -0.219 4.262 4.470 0.018 0.000 0.226 70 S C 2.233 176.768 174.600 -0.109 0.000 1.044 70 S CA 1.407 59.603 58.200 -0.006 0.000 1.062 70 S CB -0.333 62.855 63.200 -0.020 0.000 0.931 70 S HN 0.349 nan 8.310 nan 0.000 0.440 71 L N 1.144 122.191 121.223 -0.294 0.000 2.085 71 L HA -0.174 4.176 4.340 0.018 0.000 0.218 71 L C 1.633 178.258 176.870 -0.408 0.000 1.080 71 L CA 1.915 56.462 54.840 -0.489 0.000 0.776 71 L CB -0.845 40.661 42.059 -0.921 0.000 0.891 71 L HN 0.396 nan 8.230 nan 0.000 0.437 72 F N -1.762 118.198 119.950 0.017 0.000 2.743 72 F HA 0.163 4.696 4.527 0.010 0.000 0.297 72 F C 1.139 176.947 175.800 0.013 0.000 1.131 72 F CA -0.476 57.533 58.000 0.014 0.000 1.426 72 F CB -0.141 38.868 39.000 0.016 0.000 1.116 72 F HN -0.059 nan 8.300 nan 0.000 0.583 73 L N 0.256 121.562 121.223 0.139 0.000 2.376 73 L HA 0.515 4.865 4.340 0.018 0.000 0.267 73 L C 0.754 177.652 176.870 0.047 0.000 1.035 73 L CA -0.979 53.916 54.840 0.091 0.000 0.800 73 L CB 0.983 43.090 42.059 0.080 0.000 1.290 73 L HN -0.109 nan 8.230 nan 0.000 0.462 74 R N 0.070 120.593 120.500 0.040 0.000 2.727 74 R HA 0.251 4.602 4.340 0.018 0.000 0.410 74 R C -1.016 175.296 176.300 0.020 0.000 1.101 74 R CA -0.106 56.008 56.100 0.024 0.000 1.045 74 R CB 0.633 30.947 30.300 0.023 0.000 1.380 74 R HN 0.485 nan 8.270 nan 0.000 0.587 75 T N 2.399 116.965 114.554 0.021 0.000 3.068 75 T HA 0.198 4.559 4.350 0.018 0.000 0.364 75 T C -1.575 173.131 174.700 0.011 0.000 1.161 75 T CA -0.862 61.249 62.100 0.018 0.000 1.155 75 T CB 2.271 71.153 68.868 0.024 0.000 1.060 75 T HN 0.038 nan 8.240 nan 0.000 0.513 76 P HA 0.090 nan 4.420 nan 0.000 0.231 76 P C -0.033 177.264 177.300 -0.006 0.000 1.168 76 P CA 0.316 63.414 63.100 -0.004 0.000 0.779 76 P CB 0.684 32.378 31.700 -0.011 0.000 0.844 77 K N 0.689 121.089 120.400 -0.001 0.000 2.394 77 K HA 0.525 4.856 4.320 0.018 0.000 0.260 77 K C -0.600 175.999 176.600 -0.002 0.000 0.967 77 K CA -0.604 55.680 56.287 -0.004 0.000 0.855 77 K CB 1.722 34.221 32.500 -0.002 0.000 1.101 77 K HN 0.006 nan 8.250 nan 0.000 0.433 78 I N 4.304 124.870 120.570 -0.007 0.000 2.411 78 I HA 0.243 4.424 4.170 0.018 0.000 0.284 78 I C -0.328 175.776 176.117 -0.021 0.000 1.012 78 I CA -1.004 60.288 61.300 -0.012 0.000 1.119 78 I CB 1.678 39.672 38.000 -0.010 0.000 1.261 78 I HN 0.263 nan 8.210 nan 0.000 0.448 79 V N 2.744 122.640 119.914 -0.029 0.000 3.074 79 V HA 0.975 5.106 4.120 0.018 0.000 0.314 79 V C -0.308 175.750 176.094 -0.059 0.000 1.117 79 V CA -0.505 61.771 62.300 -0.039 0.000 1.014 79 V CB 1.946 33.748 31.823 -0.035 0.000 1.057 79 V HN 0.756 nan 8.190 nan 0.000 0.438 80 S N 0.167 115.825 115.700 -0.070 0.000 2.588 80 S HA 1.025 5.506 4.470 0.018 0.000 0.269 80 S C -0.316 174.223 174.600 -0.102 0.000 1.157 80 S CA -0.090 58.055 58.200 -0.092 0.000 0.824 80 S CB 1.362 64.514 63.200 -0.080 0.000 1.126 80 S HN 2.518 nan 8.310 nan 0.000 0.464 84 D N -0.438 119.911 120.400 -0.084 0.000 2.210 84 D HA 0.126 4.777 4.640 0.018 0.000 0.249 84 D C 0.392 176.588 176.300 -0.174 0.000 1.062 84 D CA -0.168 53.817 54.000 -0.025 0.000 0.891 84 D CB 0.706 41.507 40.800 0.001 0.000 1.186 84 D HN 0.081 nan 8.370 nan 0.000 0.432 85 Y N 1.503 121.684 120.300 -0.198 0.000 2.632 85 Y HA -0.037 4.524 4.550 0.018 0.000 0.301 85 Y C 1.890 177.302 175.900 -0.813 0.000 1.172 85 Y CA 0.775 58.674 58.100 -0.335 0.000 1.328 85 Y CB -0.854 37.516 38.460 -0.151 0.000 1.016 85 Y HN 0.620 nan 8.280 nan 0.000 0.529 86 N N -0.476 117.777 118.700 -0.744 0.000 2.309 86 N HA -0.155 4.596 4.740 0.018 0.000 0.182 86 N C 1.646 176.876 175.510 -0.468 0.000 1.018 86 N CA 1.234 53.723 53.050 -0.935 0.000 0.876 86 N CB -0.558 37.652 38.487 -0.462 0.000 0.972 86 N HN 0.212 nan 8.380 nan 0.000 0.434 87 V N -1.932 117.789 119.914 -0.321 0.000 2.490 87 V HA -0.143 3.987 4.120 0.018 0.000 0.250 87 V C 2.069 178.066 176.094 -0.162 0.000 1.061 87 V CA 1.975 64.155 62.300 -0.200 0.000 1.064 87 V CB -1.304 30.412 31.823 -0.179 0.000 0.670 87 V HN 0.286 nan 8.190 nan 0.000 0.461 88 T N 0.866 115.310 114.554 -0.183 0.000 3.072 88 T HA 0.288 4.649 4.350 0.018 0.000 0.266 88 T C 1.063 175.766 174.700 0.004 0.000 1.127 88 T CA 0.747 62.802 62.100 -0.076 0.000 1.107 88 T CB -0.563 68.297 68.868 -0.013 0.000 0.910 88 T HN 0.872 nan 8.240 nan 0.000 0.513 89 A N 2.070 124.883 122.820 -0.011 0.000 2.566 89 A HA 0.174 4.505 4.320 0.018 0.000 0.245 89 A C 0.629 178.259 177.584 0.076 0.000 1.056 89 A CA 0.032 52.135 52.037 0.109 0.000 0.757 89 A CB -0.782 18.301 19.000 0.138 0.000 0.979 89 A HN 0.705 nan 8.150 nan 0.000 0.508 90 N N 0.791 119.547 118.700 0.093 0.000 2.746 90 N HA -0.134 4.617 4.740 0.018 0.000 0.250 90 N C -0.491 175.042 175.510 0.039 0.000 1.055 90 N CA 0.623 53.704 53.050 0.052 0.000 0.699 90 N CB -1.115 37.389 38.487 0.028 0.000 0.919 90 N HN 0.566 nan 8.380 nan 0.000 0.548 91 S N -0.250 115.483 115.700 0.054 0.000 2.537 91 S HA 0.272 4.753 4.470 0.018 0.000 0.275 91 S C 1.432 176.062 174.600 0.049 0.000 1.272 91 S CA -0.676 57.553 58.200 0.048 0.000 1.050 91 S CB 1.747 64.980 63.200 0.054 0.000 0.961 91 S HN 0.254 nan 8.310 nan 0.000 0.496 92 R N 0.672 121.197 120.500 0.042 0.000 2.075 92 R HA 0.175 4.526 4.340 0.018 0.000 0.226 92 R C -0.206 176.126 176.300 0.053 0.000 1.114 92 R CA 0.728 56.853 56.100 0.041 0.000 0.972 92 R CB 0.022 30.345 30.300 0.039 0.000 0.869 92 R HN 0.392 nan 8.270 nan 0.000 0.437 93 L N 0.267 121.522 121.223 0.053 0.000 2.408 93 L HA 0.381 4.732 4.340 0.018 0.000 0.268 93 L C -1.444 175.457 176.870 0.051 0.000 0.986 93 L CA -0.702 54.172 54.840 0.057 0.000 0.820 93 L CB 2.488 44.575 42.059 0.047 0.000 1.303 93 L HN -0.303 nan 8.230 nan 0.000 0.411 94 V N 5.352 125.301 119.914 0.058 0.000 2.376 94 V HA 0.456 4.587 4.120 0.018 0.000 0.287 94 V C -0.497 175.613 176.094 0.026 0.000 1.015 94 V CA -0.756 61.568 62.300 0.039 0.000 0.834 94 V CB 1.708 33.557 31.823 0.043 0.000 1.001 94 V HN 0.475 nan 8.190 nan 0.000 0.428 95 V N 6.755 126.677 119.914 0.014 0.000 2.364 95 V HA 0.425 4.556 4.120 0.018 0.000 0.272 95 V C 0.015 176.108 176.094 -0.001 0.000 1.036 95 V CA -0.230 62.078 62.300 0.013 0.000 0.880 95 V CB 1.185 33.015 31.823 0.012 0.000 0.991 95 V HN 0.687 nan 8.190 nan 0.000 0.460 96 I N 5.034 125.607 120.570 0.004 0.000 2.304 96 I HA 0.326 4.507 4.170 0.018 0.000 0.291 96 I C 1.142 177.292 176.117 0.055 0.000 1.018 96 I CA 0.109 61.401 61.300 -0.014 0.000 1.260 96 I CB 1.556 39.476 38.000 -0.133 0.000 1.390 96 I HN 0.769 nan 8.210 nan 0.000 0.475 97 T N 1.447 116.023 114.554 0.038 0.000 3.004 97 T HA 0.397 4.758 4.350 0.018 0.000 0.266 97 T C 0.715 175.455 174.700 0.065 0.000 0.986 97 T CA -0.179 61.952 62.100 0.052 0.000 0.902 97 T CB 0.294 69.168 68.868 0.010 0.000 1.118 97 T HN 0.505 nan 8.240 nan 0.000 0.522 98 A N 0.758 123.623 122.820 0.075 0.000 2.498 98 A HA 0.658 4.989 4.320 0.018 0.000 0.239 98 A C 1.040 178.722 177.584 0.163 0.000 1.068 98 A CA 0.546 52.639 52.037 0.093 0.000 0.766 98 A CB -0.769 18.274 19.000 0.072 0.000 1.003 98 A HN 1.613 nan 8.150 nan 0.000 0.497 99 G N -0.808 108.061 108.800 0.115 0.000 2.353 99 G HA2 0.554 4.525 3.960 0.018 0.000 0.424 99 G HA3 0.554 4.525 3.960 0.018 0.000 0.424 99 G C -0.313 174.617 174.900 0.051 0.000 1.320 99 G CA -0.186 44.980 45.100 0.110 0.000 0.995 99 G HN 2.087 nan 8.290 nan 0.000 0.580 100 A N 0.042 122.886 122.820 0.040 0.000 2.401 100 A HA 0.720 5.051 4.320 0.018 0.000 0.259 100 A C 0.917 178.507 177.584 0.011 0.000 1.103 100 A CA 0.692 52.740 52.037 0.018 0.000 0.789 100 A CB 0.086 19.094 19.000 0.015 0.000 1.035 100 A HN 1.311 nan 8.150 nan 0.000 0.491 101 R N 2.190 122.691 120.500 0.003 0.000 2.758 101 R HA 0.505 4.856 4.340 0.018 0.000 0.265 101 R C -0.806 175.498 176.300 0.006 0.000 1.016 101 R CA -0.815 55.286 56.100 0.002 0.000 1.040 101 R CB 0.721 31.020 30.300 -0.002 0.000 1.152 101 R HN 0.711 nan 8.270 nan 0.000 0.503 102 Q N 1.445 121.248 119.800 0.005 0.000 2.337 102 Q HA 0.035 4.386 4.340 0.018 0.000 0.270 102 Q C -0.293 175.723 176.000 0.028 0.000 1.002 102 Q CA 0.006 55.815 55.803 0.010 0.000 0.888 102 Q CB 0.824 29.554 28.738 -0.013 0.000 1.222 102 Q HN 0.360 nan 8.270 nan 0.000 0.400 106 G N 2.730 111.597 108.800 0.111 0.000 2.184 106 G HA2 -0.356 3.615 3.960 0.018 0.000 0.264 106 G HA3 -0.356 3.615 3.960 0.018 0.000 0.264 106 G C 0.108 175.082 174.900 0.122 0.000 0.975 106 G CA 0.726 45.881 45.100 0.092 0.000 0.642 106 G HN 0.594 nan 8.290 nan 0.000 0.536 107 E N 1.093 121.368 120.200 0.126 0.000 2.344 107 E HA 0.422 4.783 4.350 0.018 0.000 0.270 107 E C 0.654 177.337 176.600 0.139 0.000 1.021 107 E CA 0.252 56.711 56.400 0.098 0.000 0.887 107 E CB 0.563 30.296 29.700 0.056 0.000 0.997 107 E HN 0.249 nan 8.360 nan 0.000 0.429 108 S N 3.679 119.443 115.700 0.107 0.000 2.510 108 S HA 0.054 4.534 4.470 0.018 0.000 0.279 108 S C 0.926 175.548 174.600 0.037 0.000 1.284 108 S CA -0.282 57.975 58.200 0.094 0.000 1.059 108 S CB 0.490 63.729 63.200 0.065 0.000 0.901 108 S HN 0.526 nan 8.310 nan 0.000 0.491 109 R N 3.797 124.299 120.500 0.003 0.000 2.293 109 R HA 0.036 4.387 4.340 0.018 0.000 0.219 109 R C 1.438 177.727 176.300 -0.019 0.000 1.091 109 R CA 0.877 56.958 56.100 -0.031 0.000 1.004 109 R CB -0.304 29.951 30.300 -0.075 0.000 0.865 109 R HN 0.643 nan 8.270 nan 0.000 0.469 110 L N 0.411 121.630 121.223 -0.007 0.000 2.418 110 L HA -0.030 4.321 4.340 0.018 0.000 0.218 110 L C 2.014 178.879 176.870 -0.009 0.000 1.125 110 L CA 0.505 55.340 54.840 -0.009 0.000 0.835 110 L CB -0.345 41.712 42.059 -0.003 0.000 0.953 110 L HN 0.300 nan 8.230 nan 0.000 0.454 111 N N 0.663 119.362 118.700 -0.002 0.000 2.459 111 N HA -0.079 4.672 4.740 0.018 0.000 0.181 111 N C 1.672 177.179 175.510 -0.006 0.000 1.046 111 N CA 0.654 53.703 53.050 -0.002 0.000 0.904 111 N CB 0.239 38.730 38.487 0.007 0.000 0.964 111 N HN 0.360 nan 8.380 nan 0.000 0.444 112 L N 0.058 121.275 121.223 -0.011 0.000 2.552 112 L HA 0.005 4.356 4.340 0.018 0.000 0.227 112 L C 2.159 179.015 176.870 -0.025 0.000 1.146 112 L CA -0.029 54.803 54.840 -0.014 0.000 0.858 112 L CB -0.138 41.911 42.059 -0.016 0.000 0.969 112 L HN -0.098 nan 8.230 nan 0.000 0.451 113 V N -0.134 119.763 119.914 -0.028 0.000 2.252 113 V HA -0.348 3.783 4.120 0.018 0.000 0.249 113 V C 2.666 178.747 176.094 -0.022 0.000 1.056 113 V CA 1.908 64.186 62.300 -0.036 0.000 1.022 113 V CB -0.395 31.409 31.823 -0.032 0.000 0.641 113 V HN 0.425 nan 8.190 nan 0.000 0.445 114 Q N -0.026 119.768 119.800 -0.009 0.000 2.002 114 Q HA -0.219 4.132 4.340 0.018 0.000 0.204 114 Q C 2.345 178.355 176.000 0.016 0.000 0.988 114 Q CA 2.076 57.882 55.803 0.005 0.000 0.843 114 Q CB -0.375 28.365 28.738 0.003 0.000 0.908 114 Q HN 0.540 nan 8.270 nan 0.000 0.420 115 R N -0.373 120.134 120.500 0.012 0.000 2.105 115 R HA -0.091 4.260 4.340 0.018 0.000 0.239 115 R C 1.889 178.212 176.300 0.038 0.000 1.135 115 R CA 1.820 57.934 56.100 0.023 0.000 0.967 115 R CB -0.329 29.982 30.300 0.018 0.000 0.861 115 R HN 0.405 nan 8.270 nan 0.000 0.442 116 N N -0.791 117.914 118.700 0.009 0.000 2.395 116 N HA -0.027 4.724 4.740 0.018 0.000 0.175 116 N C 1.288 176.786 175.510 -0.019 0.000 1.029 116 N CA 0.370 53.418 53.050 -0.003 0.000 0.897 116 N CB 0.366 38.801 38.487 -0.086 0.000 0.991 116 N HN -0.054 nan 8.380 nan 0.000 0.441 117 V N 1.769 121.669 119.914 -0.023 0.000 2.515 117 V HA -0.161 3.970 4.120 0.018 0.000 0.250 117 V C 1.691 177.857 176.094 0.119 0.000 1.058 117 V CA 1.317 63.638 62.300 0.035 0.000 1.064 117 V CB -0.423 31.445 31.823 0.075 0.000 0.675 117 V HN 0.364 nan 8.190 nan 0.000 0.461 118 N N 0.249 119.016 118.700 0.112 0.000 2.188 118 N HA -0.037 4.713 4.740 0.018 0.000 0.184 118 N C 1.762 177.376 175.510 0.173 0.000 1.018 118 N CA 1.373 54.491 53.050 0.112 0.000 0.858 118 N CB -0.233 38.297 38.487 0.071 0.000 0.989 118 N HN 0.422 nan 8.380 nan 0.000 0.426 119 I N 0.063 120.766 120.570 0.221 0.000 2.179 119 I HA -0.239 3.942 4.170 0.018 0.000 0.242 119 I C 1.659 177.972 176.117 0.327 0.000 1.088 119 I CA 0.976 62.459 61.300 0.306 0.000 1.357 119 I CB -0.226 37.958 38.000 0.307 0.000 1.051 119 I HN -0.063 nan 8.210 nan 0.000 0.409 120 F N 1.444 121.404 119.950 0.017 0.000 2.171 120 F HA -0.169 4.369 4.527 0.017 0.000 0.300 120 F C 2.354 178.078 175.800 -0.127 0.000 1.090 120 F CA 1.281 59.241 58.000 -0.065 0.000 1.293 120 F CB -0.756 38.202 39.000 -0.070 0.000 1.013 120 F HN -0.028 nan 8.300 nan 0.000 0.486 121 K N -1.054 119.398 120.400 0.087 0.000 2.209 121 K HA -0.191 4.140 4.320 0.018 0.000 0.204 121 K C 1.939 178.527 176.600 -0.020 0.000 1.048 121 K CA 1.444 57.699 56.287 -0.055 0.000 0.940 121 K CB -0.471 31.998 32.500 -0.053 0.000 0.729 121 K HN 0.227 nan 8.250 nan 0.000 0.451 122 F N 2.194 122.089 119.950 -0.091 0.000 2.104 122 F HA 0.001 4.539 4.527 0.019 0.000 0.288 122 F C 1.890 177.566 175.800 -0.206 0.000 1.107 122 F CA 0.784 58.715 58.000 -0.114 0.000 1.208 122 F CB -0.397 38.570 39.000 -0.056 0.000 1.033 122 F HN -0.098 nan 8.300 nan 0.000 0.478 123 I N -1.148 118.985 120.570 -0.728 0.000 2.546 123 I HA -0.136 4.045 4.170 0.018 0.000 0.255 123 I C 1.998 177.672 176.117 -0.738 0.000 1.163 123 I CA 0.915 61.647 61.300 -0.946 0.000 1.457 123 I CB -0.700 36.947 38.000 -0.589 0.000 1.092 123 I HN 0.094 nan 8.210 nan 0.000 0.434 124 I N 2.354 122.600 120.570 -0.540 0.000 2.127 124 I HA -0.131 4.049 4.170 0.018 0.000 0.241 124 I C 0.127 175.986 176.117 -0.430 0.000 1.075 124 I CA 1.899 62.924 61.300 -0.458 0.000 1.334 124 I CB -3.031 34.747 38.000 -0.371 0.000 1.040 124 I HN 0.261 nan 8.210 nan 0.000 0.405 125 P HA -0.124 nan 4.420 nan 0.000 0.216 125 P C 1.332 178.426 177.300 -0.343 0.000 1.150 125 P CA 1.652 64.562 63.100 -0.317 0.000 0.837 125 P CB -0.223 31.328 31.700 -0.248 0.000 0.786 126 N N -0.422 117.966 118.700 -0.520 0.000 2.171 126 N HA -0.099 4.651 4.740 0.018 0.000 0.184 126 N C 1.747 177.013 175.510 -0.406 0.000 1.021 126 N CA 0.849 53.562 53.050 -0.562 0.000 0.854 126 N CB -0.691 37.136 38.487 -1.102 0.000 0.994 126 N HN 0.173 nan 8.380 nan 0.000 0.426 127 I N -0.092 120.191 120.570 -0.478 0.000 2.252 127 I HA -0.143 4.038 4.170 0.018 0.000 0.245 127 I C 1.996 178.089 176.117 -0.041 0.000 1.102 127 I CA 0.938 62.165 61.300 -0.122 0.000 1.385 127 I CB -0.670 37.292 38.000 -0.064 0.000 1.064 127 I HN 0.037 nan 8.210 nan 0.000 0.414 128 V N 0.314 120.149 119.914 -0.132 0.000 2.490 128 V HA -0.265 3.866 4.120 0.018 0.000 0.250 128 V C 2.558 178.644 176.094 -0.013 0.000 1.061 128 V CA 2.293 64.569 62.300 -0.039 0.000 1.064 128 V CB -1.367 30.358 31.823 -0.164 0.000 0.670 128 V HN 0.699 nan 8.190 nan 0.000 0.461 129 K N -0.814 119.525 120.400 -0.102 0.000 2.097 129 K HA -0.180 4.151 4.320 0.018 0.000 0.206 129 K C 1.960 178.390 176.600 -0.284 0.000 1.049 129 K CA 2.233 58.389 56.287 -0.217 0.000 0.933 129 K CB -0.381 31.917 32.500 -0.337 0.000 0.717 129 K HN 0.633 nan 8.250 nan 0.000 0.442 130 Y N 0.045 120.346 120.300 0.001 0.000 2.510 130 Y HA 0.187 4.748 4.550 0.018 0.000 0.273 130 Y C 0.457 176.378 175.900 0.036 0.000 1.119 130 Y CA -0.219 57.895 58.100 0.024 0.000 1.286 130 Y CB 0.978 39.466 38.460 0.046 0.000 1.061 130 Y HN -0.108 nan 8.280 nan 0.000 0.542 131 S N -0.626 115.179 115.700 0.176 0.000 2.569 131 S HA 0.100 4.581 4.470 0.018 0.000 0.280 131 S C -0.008 174.691 174.600 0.164 0.000 1.111 131 S CA -1.086 57.201 58.200 0.145 0.000 0.887 131 S CB 1.384 64.672 63.200 0.147 0.000 1.095 131 S HN 0.239 nan 8.310 nan 0.000 0.476 132 N N 0.950 119.614 118.700 -0.061 0.000 2.050 132 N HA -0.214 4.537 4.740 0.018 0.000 0.242 132 N C 0.474 175.925 175.510 -0.099 0.000 1.170 132 N CA 0.848 53.797 53.050 -0.169 0.000 0.841 132 N CB -1.245 37.175 38.487 -0.111 0.000 1.227 132 N HN 0.705 nan 8.380 nan 0.000 0.636 133 C N -1.391 117.922 119.300 0.022 0.000 2.580 133 C HA 0.558 5.028 4.460 0.018 0.000 0.371 133 C C 0.373 175.454 174.990 0.150 0.000 1.308 133 C CA -1.339 57.746 59.018 0.110 0.000 2.428 133 C CB 0.919 28.765 27.740 0.178 0.000 2.529 133 C HN 0.220 nan 8.230 nan 0.000 0.657 134 K N 2.094 122.577 120.400 0.139 0.000 2.263 134 K HA 0.587 4.918 4.320 0.018 0.000 0.272 134 K C -0.458 176.242 176.600 0.166 0.000 1.033 134 K CA -0.217 56.160 56.287 0.150 0.000 0.884 134 K CB 0.755 33.314 32.500 0.098 0.000 1.107 134 K HN 0.693 nan 8.250 nan 0.000 0.460 135 L N 3.538 124.889 121.223 0.213 0.000 2.305 135 L HA 0.391 4.742 4.340 0.018 0.000 0.281 135 L C -0.238 176.700 176.870 0.113 0.000 1.085 135 L CA -0.583 54.339 54.840 0.137 0.000 0.813 135 L CB 0.675 42.797 42.059 0.105 0.000 1.157 135 L HN 0.336 nan 8.230 nan 0.000 0.436 136 L N 5.149 126.419 121.223 0.079 0.000 2.372 136 L HA 0.489 4.839 4.340 0.018 0.000 0.273 136 L C -0.949 175.963 176.870 0.070 0.000 0.989 136 L CA -0.510 54.373 54.840 0.070 0.000 0.841 136 L CB 1.844 43.932 42.059 0.048 0.000 1.225 136 L HN 0.288 nan 8.230 nan 0.000 0.414 137 V N 5.950 125.921 119.914 0.096 0.000 2.394 137 V HA 0.273 4.404 4.120 0.018 0.000 0.282 137 V C 0.806 176.959 176.094 0.100 0.000 1.031 137 V CA -0.336 62.046 62.300 0.136 0.000 0.881 137 V CB 1.672 33.612 31.823 0.196 0.000 0.982 137 V HN 0.688 nan 8.190 nan 0.000 0.451 138 V N 2.052 122.026 119.914 0.099 0.000 3.151 138 V HA 0.048 4.179 4.120 0.018 0.000 0.241 138 V C 1.087 177.228 176.094 0.077 0.000 1.173 138 V CA 0.295 62.629 62.300 0.056 0.000 1.154 138 V CB 0.391 32.234 31.823 0.033 0.000 0.898 138 V HN 0.821 nan 8.190 nan 0.000 0.473 139 S N 2.423 118.204 115.700 0.136 0.000 2.558 139 S HA 0.052 4.532 4.470 0.018 0.000 0.291 139 S C 0.129 174.757 174.600 0.046 0.000 1.306 139 S CA 0.110 58.380 58.200 0.116 0.000 1.056 139 S CB -0.013 63.318 63.200 0.219 0.000 0.836 139 S HN 0.459 nan 8.310 nan 0.000 0.504 140 N N 3.104 121.823 118.700 0.031 0.000 2.524 140 N HA 0.336 5.087 4.740 0.018 0.000 0.283 140 N C -2.688 172.797 175.510 -0.041 0.000 1.142 140 N CA -1.703 51.358 53.050 0.017 0.000 0.984 140 N CB 0.725 39.231 38.487 0.032 0.000 1.155 140 N HN 0.304 nan 8.380 nan 0.000 0.467 141 P HA 0.039 nan 4.420 nan 0.000 0.280 141 P C 1.060 178.361 177.300 0.001 0.000 1.300 141 P CA -0.175 62.921 63.100 -0.006 0.000 0.785 141 P CB 0.884 32.575 31.700 -0.014 0.000 0.874 142 V N 3.789 123.745 119.914 0.069 0.000 2.324 142 V HA -0.265 3.866 4.120 0.018 0.000 0.250 142 V C 1.637 177.776 176.094 0.076 0.000 1.060 142 V CA 2.267 64.614 62.300 0.078 0.000 1.042 142 V CB -0.649 31.248 31.823 0.123 0.000 0.650 142 V HN 0.457 nan 8.190 nan 0.000 0.450 143 D N -0.273 120.191 120.400 0.107 0.000 2.097 143 D HA -0.157 4.494 4.640 0.018 0.000 0.195 143 D C 2.031 178.392 176.300 0.102 0.000 0.989 143 D CA 1.975 56.058 54.000 0.138 0.000 0.827 143 D CB -0.168 40.719 40.800 0.146 0.000 0.966 143 D HN 0.496 nan 8.370 nan 0.000 0.456 144 I N 0.819 121.430 120.570 0.068 0.000 2.315 144 I HA -0.205 3.975 4.170 0.018 0.000 0.248 144 I C 2.457 178.601 176.117 0.046 0.000 1.117 144 I CA 0.631 61.981 61.300 0.083 0.000 1.404 144 I CB -0.002 38.022 38.000 0.040 0.000 1.071 144 I HN -0.057 nan 8.210 nan 0.000 0.419 145 L N -0.421 120.755 121.223 -0.079 0.000 2.217 145 L HA -0.145 4.206 4.340 0.018 0.000 0.211 145 L C 2.416 179.229 176.870 -0.096 0.000 1.107 145 L CA 1.111 55.806 54.840 -0.241 0.000 0.783 145 L CB -0.715 41.050 42.059 -0.489 0.000 0.919 145 L HN 0.266 nan 8.230 nan 0.000 0.442 146 T N -1.330 113.169 114.554 -0.093 0.000 2.770 146 T HA -0.216 4.144 4.350 0.018 0.000 0.263 146 T C 1.688 176.085 174.700 -0.505 0.000 1.039 146 T CA 1.100 63.081 62.100 -0.198 0.000 1.142 146 T CB -0.350 68.423 68.868 -0.160 0.000 0.868 146 T HN 0.271 nan 8.240 nan 0.000 0.435 147 Y N 2.447 122.275 120.300 -0.786 0.000 2.128 147 Y HA -0.184 4.377 4.550 0.018 0.000 0.284 147 Y C 2.250 178.175 175.900 0.043 0.000 1.154 147 Y CA 0.621 58.396 58.100 -0.543 0.000 1.149 147 Y CB -0.926 37.486 38.460 -0.080 0.000 0.976 147 Y HN -0.022 nan 8.280 nan 0.000 0.505 148 V N 0.676 120.552 119.914 -0.064 0.000 2.287 148 V HA -0.366 3.765 4.120 0.018 0.000 0.248 148 V C 2.747 178.821 176.094 -0.034 0.000 1.053 148 V CA 2.096 64.381 62.300 -0.025 0.000 1.027 148 V CB -1.699 30.161 31.823 0.061 0.000 0.646 148 V HN 0.585 nan 8.190 nan 0.000 0.447 149 A N -1.048 121.806 122.820 0.057 0.000 1.902 149 A HA -0.272 4.059 4.320 0.018 0.000 0.217 149 A C 1.917 179.482 177.584 -0.030 0.000 1.181 149 A CA 1.917 53.976 52.037 0.036 0.000 0.623 149 A CB -0.868 18.200 19.000 0.112 0.000 0.818 149 A HN 0.733 nan 8.150 nan 0.000 0.443 150 W N 1.037 122.243 121.300 -0.155 0.000 2.329 150 W HA -0.197 4.474 4.660 0.018 0.000 0.324 150 W C 2.090 178.566 176.519 -0.071 0.000 1.222 150 W CA 2.213 59.530 57.345 -0.047 0.000 1.270 150 W CB -0.293 29.216 29.460 0.083 0.000 1.167 150 W HN 0.109 nan 8.180 nan 0.000 0.467 151 K N 0.410 120.659 120.400 -0.252 0.000 2.020 151 K HA -0.214 4.117 4.320 0.018 0.000 0.212 151 K C 2.062 178.420 176.600 -0.403 0.000 1.050 151 K CA 2.463 58.467 56.287 -0.472 0.000 0.929 151 K CB -1.193 31.110 32.500 -0.328 0.000 0.714 151 K HN 0.379 nan 8.250 nan 0.000 0.443 152 I N 0.813 121.156 120.570 -0.379 0.000 2.233 152 I HA -0.259 3.922 4.170 0.018 0.000 0.243 152 I C 2.463 178.381 176.117 -0.332 0.000 1.093 152 I CA 1.311 62.379 61.300 -0.387 0.000 1.380 152 I CB -0.474 37.277 38.000 -0.415 0.000 1.067 152 I HN 0.168 nan 8.210 nan 0.000 0.413 153 S N 0.926 116.411 115.700 -0.359 0.000 2.383 153 S HA -0.117 4.364 4.470 0.018 0.000 0.229 153 S C 1.909 176.343 174.600 -0.276 0.000 1.030 153 S CA 1.057 58.984 58.200 -0.455 0.000 1.002 153 S CB -0.745 61.977 63.200 -0.796 0.000 0.829 153 S HN 0.658 nan 8.310 nan 0.000 0.467 154 G N 0.417 109.086 108.800 -0.220 0.000 2.143 154 G HA2 -0.245 3.726 3.960 0.018 0.000 0.249 154 G HA3 -0.245 3.726 3.960 0.018 0.000 0.249 154 G C 0.051 175.045 174.900 0.157 0.000 0.981 154 G CA 0.132 45.171 45.100 -0.102 0.000 0.665 154 G HN 0.569 nan 8.290 nan 0.000 0.528 155 F N 0.906 120.849 119.950 -0.012 0.000 2.403 155 F HA 0.384 4.921 4.527 0.017 0.000 0.320 155 F C -1.195 174.755 175.800 0.250 0.000 1.176 155 F CA -2.255 55.810 58.000 0.108 0.000 1.206 155 F CB 0.846 39.929 39.000 0.137 0.000 1.235 155 F HN -0.068 nan 8.300 nan 0.000 0.565 156 P HA 0.019 nan 4.420 nan 0.000 0.271 156 P C -0.077 177.464 177.300 0.402 0.000 1.216 156 P CA -0.370 62.926 63.100 0.326 0.000 0.776 156 P CB 0.587 32.375 31.700 0.147 0.000 0.881 157 K N 3.470 124.086 120.400 0.360 0.000 2.442 157 K HA -0.222 4.109 4.320 0.018 0.000 0.200 157 K C 0.872 177.551 176.600 0.131 0.000 1.045 157 K CA 1.586 57.966 56.287 0.156 0.000 0.937 157 K CB -0.387 32.083 32.500 -0.050 0.000 0.757 157 K HN 0.409 nan 8.250 nan 0.000 0.474 158 N N 1.110 119.893 118.700 0.138 0.000 2.333 158 N HA -0.133 4.618 4.740 0.018 0.000 0.178 158 N C 1.080 176.674 175.510 0.140 0.000 1.018 158 N CA 0.609 53.721 53.050 0.104 0.000 0.882 158 N CB -0.241 38.287 38.487 0.067 0.000 0.984 158 N HN 0.287 nan 8.380 nan 0.000 0.434 159 R N 0.687 121.298 120.500 0.186 0.000 2.320 159 R HA 0.243 4.594 4.340 0.018 0.000 0.211 159 R C -0.227 176.266 176.300 0.322 0.000 0.931 159 R CA 0.026 56.253 56.100 0.212 0.000 1.071 159 R CB 0.560 30.931 30.300 0.117 0.000 1.025 159 R HN 0.042 nan 8.270 nan 0.000 0.495 160 V N 2.470 122.581 119.914 0.328 0.000 2.304 160 V HA 0.353 4.484 4.120 0.018 0.000 0.278 160 V C -0.324 175.936 176.094 0.276 0.000 1.018 160 V CA -0.654 61.835 62.300 0.314 0.000 0.814 160 V CB 1.060 33.118 31.823 0.392 0.000 1.021 160 V HN 0.040 nan 8.190 nan 0.000 0.440 161 I N 3.077 123.772 120.570 0.208 0.000 2.603 161 I HA 0.810 4.991 4.170 0.018 0.000 0.300 161 I C 0.760 176.969 176.117 0.154 0.000 1.017 161 I CA -0.231 61.179 61.300 0.183 0.000 1.098 161 I CB 2.096 40.169 38.000 0.122 0.000 1.279 161 I HN 0.613 nan 8.210 nan 0.000 0.437 162 G N 1.218 110.115 108.800 0.162 0.000 2.415 162 G HA2 0.407 4.378 3.960 0.018 0.000 0.327 162 G HA3 0.407 4.378 3.960 0.018 0.000 0.327 162 G C 0.677 175.625 174.900 0.080 0.000 1.182 162 G CA -0.032 45.142 45.100 0.124 0.000 0.924 162 G HN 0.719 nan 8.290 nan 0.000 0.470 163 S N 1.804 117.524 115.700 0.033 0.000 2.402 163 S HA 0.045 4.526 4.470 0.018 0.000 0.233 163 S C 2.091 176.669 174.600 -0.036 0.000 1.030 163 S CA 1.483 59.671 58.200 -0.020 0.000 1.003 163 S CB -0.820 62.348 63.200 -0.053 0.000 0.813 163 S HN 2.371 nan 8.310 nan 0.000 0.477 164 G N 0.729 109.517 108.800 -0.019 0.000 2.652 164 G HA2 -0.372 3.598 3.960 0.018 0.000 0.318 164 G HA3 -0.372 3.598 3.960 0.018 0.000 0.318 164 G C 0.716 175.610 174.900 -0.010 0.000 1.295 164 G CA 0.430 45.550 45.100 0.034 0.000 0.999 164 G HN 0.972 nan 8.290 nan 0.000 0.548 165 C N 1.079 120.425 119.300 0.077 0.000 2.480 165 C HA 0.295 4.766 4.460 0.018 0.000 0.317 165 C C 2.260 177.283 174.990 0.055 0.000 1.300 165 C CA 0.355 59.427 59.018 0.090 0.000 1.706 165 C CB -1.871 25.938 27.740 0.116 0.000 1.840 165 C HN 0.672 nan 8.230 nan 0.000 0.596 166 N N 1.499 120.215 118.700 0.028 0.000 2.043 166 N HA -0.133 4.618 4.740 0.018 0.000 0.193 166 N C 1.620 177.134 175.510 0.006 0.000 1.037 166 N CA 1.311 54.381 53.050 0.033 0.000 0.851 166 N CB -0.192 38.315 38.487 0.033 0.000 1.027 166 N HN 0.381 nan 8.380 nan 0.000 0.422 167 L N 0.910 122.114 121.223 -0.031 0.000 2.017 167 L HA -0.135 4.216 4.340 0.018 0.000 0.208 167 L C 1.180 178.075 176.870 0.042 0.000 1.073 167 L CA 1.917 56.752 54.840 -0.009 0.000 0.745 167 L CB -0.952 41.073 42.059 -0.057 0.000 0.894 167 L HN 0.223 nan 8.230 nan 0.000 0.432 168 D N -1.058 119.388 120.400 0.076 0.000 2.106 168 D HA -0.205 4.446 4.640 0.018 0.000 0.191 168 D C 2.179 178.523 176.300 0.072 0.000 0.997 168 D CA 1.806 55.864 54.000 0.097 0.000 0.834 168 D CB -0.288 40.585 40.800 0.122 0.000 0.956 168 D HN 0.294 nan 8.370 nan 0.000 0.448 169 S N -0.105 115.616 115.700 0.035 0.000 2.423 169 S HA -0.078 4.402 4.470 0.018 0.000 0.231 169 S C 2.039 176.663 174.600 0.041 0.000 1.014 169 S CA 0.799 59.011 58.200 0.020 0.000 0.965 169 S CB -0.258 62.855 63.200 -0.145 0.000 0.785 169 S HN 0.381 nan 8.310 nan 0.000 0.495 170 A N 2.269 125.106 122.820 0.028 0.000 1.898 170 A HA -0.095 4.236 4.320 0.018 0.000 0.216 170 A C 2.158 179.803 177.584 0.101 0.000 1.181 170 A CA 1.136 53.195 52.037 0.037 0.000 0.620 170 A CB -0.421 18.594 19.000 0.026 0.000 0.819 170 A HN 0.432 nan 8.150 nan 0.000 0.442 171 R N -1.677 118.899 120.500 0.126 0.000 2.081 171 R HA -0.081 4.269 4.340 0.018 0.000 0.235 171 R C 2.089 178.562 176.300 0.289 0.000 1.131 171 R CA 1.510 57.721 56.100 0.185 0.000 0.960 171 R CB -0.611 29.773 30.300 0.141 0.000 0.856 171 R HN 0.626 nan 8.270 nan 0.000 0.436 172 F N 1.822 121.813 119.950 0.068 0.000 2.065 172 F HA -0.303 4.235 4.527 0.017 0.000 0.298 172 F C 2.513 178.339 175.800 0.043 0.000 1.112 172 F CA 1.446 59.481 58.000 0.057 0.000 1.212 172 F CB 0.056 39.059 39.000 0.003 0.000 0.975 172 F HN -0.079 nan 8.300 nan 0.000 0.476 173 R N -0.930 119.587 120.500 0.028 0.000 2.080 173 R HA -0.247 4.104 4.340 0.018 0.000 0.236 173 R C 2.101 178.350 176.300 -0.085 0.000 1.137 173 R CA 2.037 58.060 56.100 -0.127 0.000 0.943 173 R CB -1.146 29.079 30.300 -0.125 0.000 0.846 173 R HN 0.461 nan 8.270 nan 0.000 0.431 174 Y N 1.721 121.976 120.300 -0.075 0.000 2.081 174 Y HA -0.260 4.300 4.550 0.017 0.000 0.280 174 Y C 1.875 177.748 175.900 -0.045 0.000 1.163 174 Y CA 1.718 59.773 58.100 -0.076 0.000 1.135 174 Y CB -0.369 38.062 38.460 -0.047 0.000 0.970 174 Y HN -0.032 nan 8.280 nan 0.000 0.498 175 L N -0.182 120.965 121.223 -0.127 0.000 2.141 175 L HA -0.223 4.128 4.340 0.018 0.000 0.209 175 L C 2.740 179.509 176.870 -0.168 0.000 1.094 175 L CA 1.675 56.419 54.840 -0.160 0.000 0.763 175 L CB -0.488 41.633 42.059 0.102 0.000 0.908 175 L HN 0.440 nan 8.230 nan 0.000 0.437 176 M N -0.274 119.251 119.600 -0.125 0.000 2.193 176 M HA -0.050 4.441 4.480 0.018 0.000 0.265 176 M C 2.173 178.432 176.300 -0.069 0.000 1.071 176 M CA 1.881 57.169 55.300 -0.020 0.000 1.140 176 M CB -0.398 32.118 32.600 -0.141 0.000 1.369 176 M HN 0.193 nan 8.290 nan 0.000 0.423 177 G N 0.595 109.288 108.800 -0.179 0.000 2.476 177 G HA2 -0.235 3.736 3.960 0.018 0.000 0.218 177 G HA3 -0.235 3.736 3.960 0.018 0.000 0.218 177 G C 1.346 176.120 174.900 -0.209 0.000 1.164 177 G CA 0.913 45.899 45.100 -0.190 0.000 0.768 177 G HN 0.489 nan 8.290 nan 0.000 0.560 178 E N 0.213 120.210 120.200 -0.339 0.000 2.204 178 E HA -0.036 4.324 4.350 0.018 0.000 0.194 178 E C 2.793 179.295 176.600 -0.163 0.000 0.989 178 E CA 0.308 56.540 56.400 -0.281 0.000 0.824 178 E CB -0.082 29.381 29.700 -0.395 0.000 0.756 178 E HN 0.290 nan 8.360 nan 0.000 0.477 179 R N 0.065 120.483 120.500 -0.136 0.000 2.062 179 R HA -0.028 4.323 4.340 0.018 0.000 0.229 179 R C 2.222 178.531 176.300 0.014 0.000 1.128 179 R CA 0.554 56.598 56.100 -0.093 0.000 0.960 179 R CB -0.620 29.591 30.300 -0.148 0.000 0.855 179 R HN 0.132 nan 8.270 nan 0.000 0.432 180 L N -0.153 121.105 121.223 0.057 0.000 2.395 180 L HA 0.137 4.488 4.340 0.018 0.000 0.218 180 L C 1.134 178.009 176.870 0.008 0.000 1.130 180 L CA 1.425 56.298 54.840 0.054 0.000 0.826 180 L CB -0.716 41.378 42.059 0.059 0.000 0.941 180 L HN 0.568 nan 8.230 nan 0.000 0.451 181 G N -0.561 108.226 108.800 -0.021 0.000 2.160 181 G HA2 -0.216 3.755 3.960 0.018 0.000 0.251 181 G HA3 -0.216 3.755 3.960 0.018 0.000 0.251 181 G C 0.095 174.992 174.900 -0.005 0.000 1.008 181 G CA 0.310 45.399 45.100 -0.018 0.000 0.724 181 G HN 0.178 nan 8.290 nan 0.000 0.514 182 V N 0.573 120.479 119.914 -0.013 0.000 2.555 182 V HA 0.467 4.598 4.120 0.018 0.000 0.302 182 V C 0.929 177.028 176.094 0.009 0.000 1.038 182 V CA -1.468 60.837 62.300 0.008 0.000 0.887 182 V CB 1.777 33.600 31.823 0.001 0.000 0.991 182 V HN 0.422 nan 8.190 nan 0.000 0.434 183 H N 6.403 125.452 119.070 -0.035 0.000 3.038 183 H HA 0.006 4.573 4.556 0.019 0.000 0.338 183 H C -1.544 173.749 175.328 -0.058 0.000 1.041 183 H CA -0.543 55.487 56.048 -0.029 0.000 1.394 183 H CB 1.779 31.532 29.762 -0.014 0.000 1.357 183 H HN 0.400 nan 8.280 nan 0.000 0.600 184 P HA -0.193 nan 4.420 nan 0.000 0.216 184 P C 1.867 179.093 177.300 -0.123 0.000 1.150 184 P CA 0.543 63.517 63.100 -0.210 0.000 0.843 184 P CB 0.200 31.780 31.700 -0.201 0.000 0.787 185 L N -0.123 121.151 121.223 0.084 0.000 2.089 185 L HA -0.165 4.185 4.340 0.018 0.000 0.213 185 L C 2.081 178.901 176.870 -0.083 0.000 1.079 185 L CA 1.966 56.866 54.840 0.101 0.000 0.758 185 L CB -1.488 40.748 42.059 0.295 0.000 0.891 185 L HN -0.082 nan 8.230 nan 0.000 0.433 186 S N -2.243 113.418 115.700 -0.066 0.000 2.558 186 S HA 0.069 4.550 4.470 0.018 0.000 0.217 186 S C 0.613 175.032 174.600 -0.303 0.000 0.975 186 S CA -0.044 58.096 58.200 -0.100 0.000 0.912 186 S CB -0.264 62.951 63.200 0.024 0.000 0.776 186 S HN 0.420 nan 8.310 nan 0.000 0.526 187 C N 3.063 122.122 119.300 -0.402 0.000 2.329 187 C HA 0.558 5.029 4.460 0.018 0.000 0.329 187 C C -0.042 174.632 174.990 -0.526 0.000 1.275 187 C CA -1.315 57.513 59.018 -0.316 0.000 1.726 187 C CB -0.119 27.497 27.740 -0.206 0.000 2.291 187 C HN 0.437 nan 8.230 nan 0.000 0.514 188 H N 1.134 120.179 119.070 -0.042 0.000 2.466 188 H HA 0.680 5.246 4.556 0.017 0.000 0.338 188 H C 0.147 175.461 175.328 -0.023 0.000 1.091 188 H CA 0.067 56.107 56.048 -0.013 0.000 1.207 188 H CB 2.045 31.867 29.762 0.100 0.000 1.466 188 H HN 1.018 nan 8.280 nan 0.000 0.493 189 G N 2.391 111.174 108.800 -0.030 0.000 2.761 189 G HA2 0.287 4.258 3.960 0.018 0.000 0.296 189 G HA3 0.287 4.258 3.960 0.018 0.000 0.296 189 G C -1.974 172.922 174.900 -0.006 0.000 1.416 189 G CA -0.789 44.361 45.100 0.084 0.000 1.105 189 G HN 0.338 nan 8.290 nan 0.000 0.565 190 W N 1.967 123.406 121.300 0.233 0.000 2.520 190 W HA 0.682 5.353 4.660 0.018 0.000 0.323 190 W C -0.367 176.127 176.519 -0.040 0.000 1.062 190 W CA -1.060 56.349 57.345 0.106 0.000 1.215 190 W CB 1.649 31.133 29.460 0.041 0.000 1.340 190 W HN 0.140 nan 8.180 nan 0.000 0.516 191 I N 5.009 125.588 120.570 0.015 0.000 2.354 191 I HA 0.266 4.447 4.170 0.018 0.000 0.286 191 I C -0.297 175.822 176.117 0.003 0.000 1.007 191 I CA -1.288 59.924 61.300 -0.147 0.000 1.167 191 I CB 0.266 38.142 38.000 -0.206 0.000 1.320 191 I HN 0.222 nan 8.210 nan 0.000 0.458 192 L N 4.574 125.780 121.223 -0.029 0.000 2.365 192 L HA 0.912 5.263 4.340 0.018 0.000 0.267 192 L C 1.001 177.856 176.870 -0.026 0.000 1.033 192 L CA 0.614 55.451 54.840 -0.006 0.000 0.802 192 L CB 1.435 43.466 42.059 -0.047 0.000 1.267 192 L HN 0.843 nan 8.230 nan 0.000 0.457 193 G N 0.319 109.107 108.800 -0.020 0.000 2.509 193 G HA2 -0.210 3.761 3.960 0.018 0.000 0.256 193 G HA3 -0.210 3.761 3.960 0.018 0.000 0.256 193 G C -0.091 174.837 174.900 0.046 0.000 1.152 193 G CA -0.258 44.838 45.100 -0.006 0.000 0.951 193 G HN 0.604 nan 8.290 nan 0.000 0.559 194 E N 1.042 121.271 120.200 0.048 0.000 2.360 194 E HA 0.262 4.623 4.350 0.018 0.000 0.269 194 E C -0.034 176.611 176.600 0.075 0.000 1.022 194 E CA -0.208 56.230 56.400 0.065 0.000 0.887 194 E CB 0.527 30.250 29.700 0.040 0.000 0.990 194 E HN 0.548 nan 8.360 nan 0.000 0.426 195 H N 3.147 122.238 119.070 0.036 0.000 2.998 195 H HA 0.283 4.851 4.556 0.020 0.000 0.241 195 H C -0.059 175.276 175.328 0.010 0.000 1.852 195 H CA 0.402 56.464 56.048 0.023 0.000 1.419 195 H CB -0.448 29.328 29.762 0.025 0.000 1.793 195 H HN 0.566 nan 8.280 nan 0.000 0.553 196 G N 1.613 110.284 108.800 -0.216 0.000 3.159 196 G HA2 0.031 4.002 3.960 0.018 0.000 0.150 196 G HA3 0.031 4.002 3.960 0.018 0.000 0.150 196 G C -0.371 174.491 174.900 -0.064 0.000 1.193 196 G CA -0.233 44.766 45.100 -0.170 0.000 1.177 196 G HN 0.340 nan 8.290 nan 0.000 0.635 197 D N -0.671 119.733 120.400 0.006 0.000 2.479 197 D HA 0.178 4.829 4.640 0.018 0.000 0.216 197 D C 1.711 178.057 176.300 0.076 0.000 1.110 197 D CA 0.884 54.916 54.000 0.054 0.000 0.841 197 D CB 0.734 41.581 40.800 0.079 0.000 1.040 197 D HN 0.289 nan 8.370 nan 0.000 0.505 198 S N -0.358 115.385 115.700 0.072 0.000 2.651 198 S HA 0.191 4.672 4.470 0.018 0.000 0.246 198 S C 0.305 174.963 174.600 0.096 0.000 1.039 198 S CA -0.577 57.676 58.200 0.089 0.000 1.013 198 S CB -0.352 62.877 63.200 0.048 0.000 0.861 198 S HN 0.008 nan 8.310 nan 0.000 0.485 199 S N 1.124 116.900 115.700 0.126 0.000 2.565 199 S HA 0.569 5.050 4.470 0.018 0.000 0.276 199 S C -0.004 174.603 174.600 0.011 0.000 1.326 199 S CA -0.612 57.645 58.200 0.094 0.000 1.045 199 S CB 0.978 64.248 63.200 0.117 0.000 0.918 199 S HN 0.399 nan 8.310 nan 0.000 0.505 200 V N 3.618 123.454 119.914 -0.130 0.000 2.348 200 V HA 0.426 4.557 4.120 0.018 0.000 0.270 200 V C -2.139 173.652 176.094 -0.505 0.000 1.037 200 V CA -2.094 60.030 62.300 -0.295 0.000 0.872 200 V CB 0.551 32.273 31.823 -0.168 0.000 1.002 200 V HN 0.824 nan 8.190 nan 0.000 0.464 201 P HA 0.179 nan 4.420 nan 0.000 0.282 201 P C -0.381 176.419 177.300 -0.833 0.000 1.262 201 P CA -0.062 62.383 63.100 -1.092 0.000 0.773 201 P CB 1.524 32.231 31.700 -1.654 0.000 0.879 202 V N 5.619 125.272 119.914 -0.436 0.000 2.258 202 V HA 0.075 4.206 4.120 0.018 0.000 0.258 202 V C 1.124 177.212 176.094 -0.009 0.000 1.121 202 V CA -0.160 62.038 62.300 -0.170 0.000 0.942 202 V CB -0.815 31.004 31.823 -0.005 0.000 1.170 202 V HN 0.630 nan 8.190 nan 0.000 0.487 203 W N 1.874 123.235 121.300 0.103 0.000 2.350 203 W HA -0.220 4.452 4.660 0.019 0.000 0.289 203 W C 2.553 179.117 176.519 0.075 0.000 1.215 203 W CA 1.079 58.491 57.345 0.112 0.000 1.236 203 W CB -0.317 29.189 29.460 0.075 0.000 1.130 203 W HN 0.675 nan 8.180 nan 0.000 0.541 204 S N -0.451 115.413 115.700 0.274 0.000 2.547 204 S HA 0.041 4.522 4.470 0.018 0.000 0.235 204 S C 1.656 176.335 174.600 0.131 0.000 0.980 204 S CA 0.995 59.292 58.200 0.161 0.000 0.941 204 S CB -0.464 62.804 63.200 0.113 0.000 0.763 204 S HN 0.238 nan 8.310 nan 0.000 0.532 205 G N 0.274 109.173 108.800 0.165 0.000 3.228 205 G HA2 0.396 4.367 3.960 0.018 0.000 0.245 205 G HA3 0.396 4.367 3.960 0.018 0.000 0.245 205 G C -0.044 174.985 174.900 0.215 0.000 1.051 205 G CA -0.199 45.000 45.100 0.165 0.000 0.809 205 G HN 0.379 nan 8.290 nan 0.000 0.531 206 V N 3.194 123.235 119.914 0.212 0.000 2.470 206 V HA 0.319 4.450 4.120 0.018 0.000 0.276 206 V C -0.198 175.953 176.094 0.095 0.000 1.040 206 V CA -0.400 61.998 62.300 0.164 0.000 1.008 206 V CB 0.413 32.338 31.823 0.171 0.000 0.990 206 V HN 0.622 nan 8.190 nan 0.000 0.477 207 N N 3.547 122.307 118.700 0.100 0.000 2.598 207 N HA 0.338 5.089 4.740 0.018 0.000 0.263 207 N C -0.785 174.794 175.510 0.115 0.000 1.254 207 N CA -0.652 52.448 53.050 0.082 0.000 0.863 207 N CB 2.320 40.867 38.487 0.100 0.000 1.586 207 N HN 0.123 nan 8.380 nan 0.000 0.491 208 V N -0.192 119.763 119.914 0.068 0.000 3.604 208 V HA 0.103 4.234 4.120 0.018 0.000 0.277 208 V C 1.303 177.449 176.094 0.087 0.000 1.399 208 V CA 0.310 62.661 62.300 0.085 0.000 1.034 208 V CB 0.418 32.255 31.823 0.023 0.000 0.824 208 V HN 0.800 nan 8.190 nan 0.000 0.439 209 S N -0.269 115.438 115.700 0.012 0.000 2.598 209 S HA 0.233 4.713 4.470 0.018 0.000 0.267 209 S C 1.421 176.016 174.600 -0.008 0.000 1.189 209 S CA 0.290 58.500 58.200 0.017 0.000 1.010 209 S CB 0.702 63.915 63.200 0.021 0.000 1.084 209 S HN 0.346 nan 8.310 nan 0.000 0.541 210 K N -0.124 120.265 120.400 -0.018 0.000 4.400 210 K HA -0.330 4.001 4.320 0.018 0.000 0.293 210 K C 1.301 177.894 176.600 -0.013 0.000 0.782 210 K CA 2.192 58.476 56.287 -0.004 0.000 1.123 210 K CB -1.312 31.211 32.500 0.039 0.000 1.671 210 K HN 0.637 nan 8.250 nan 0.000 0.599 211 N N 0.378 119.073 118.700 -0.008 0.000 2.289 211 N HA -0.096 4.655 4.740 0.018 0.000 0.184 211 N C 1.704 177.202 175.510 -0.019 0.000 1.016 211 N CA 1.187 54.229 53.050 -0.014 0.000 0.872 211 N CB -0.136 38.347 38.487 -0.007 0.000 0.973 211 N HN 0.378 nan 8.380 nan 0.000 0.433 212 L N -1.210 120.004 121.223 -0.014 0.000 2.270 212 L HA 0.037 4.388 4.340 0.018 0.000 0.210 212 L C 0.215 177.099 176.870 0.024 0.000 1.104 212 L CA 0.577 55.415 54.840 -0.003 0.000 0.804 212 L CB -0.071 41.981 42.059 -0.010 0.000 0.937 212 L HN 0.192 nan 8.230 nan 0.000 0.450 213 H N -0.180 118.822 119.070 -0.113 0.000 2.808 213 H HA 0.210 4.777 4.556 0.019 0.000 0.268 213 H C -2.144 173.106 175.328 -0.131 0.000 1.306 213 H CA -1.445 54.523 56.048 -0.132 0.000 1.565 213 H CB 1.283 30.922 29.762 -0.205 0.000 1.632 213 H HN -0.188 nan 8.280 nan 0.000 0.525 214 P HA -0.065 nan 4.420 nan 0.000 0.225 214 P C 0.682 177.871 177.300 -0.186 0.000 1.156 214 P CA 0.728 63.735 63.100 -0.154 0.000 0.787 214 P CB 0.515 32.147 31.700 -0.114 0.000 0.802 215 E N -0.524 119.480 120.200 -0.326 0.000 2.418 215 E HA -0.013 4.347 4.350 0.018 0.000 0.197 215 E C 0.671 177.197 176.600 -0.123 0.000 1.026 215 E CA -0.050 56.205 56.400 -0.242 0.000 0.862 215 E CB -0.778 28.739 29.700 -0.306 0.000 0.799 215 E HN 0.178 nan 8.360 nan 0.000 0.518 216 L N 0.811 122.011 121.223 -0.039 0.000 2.584 216 L HA 0.247 4.598 4.340 0.018 0.000 0.272 216 L C 0.627 177.171 176.870 -0.543 0.000 1.195 216 L CA 1.207 55.952 54.840 -0.159 0.000 0.920 216 L CB -0.294 41.673 42.059 -0.154 0.000 1.173 216 L HN 0.273 nan 8.230 nan 0.000 0.489 217 G N 2.387 110.656 108.800 -0.884 0.000 2.498 217 G HA2 -0.192 3.779 3.960 0.018 0.000 0.651 217 G HA3 -0.192 3.779 3.960 0.018 0.000 0.651 217 G C -0.135 174.551 174.900 -0.356 0.000 1.284 217 G CA -0.557 43.760 45.100 -1.305 0.000 0.950 217 G HN 0.660 nan 8.290 nan 0.000 0.511 218 T N 2.390 116.906 114.554 -0.064 0.000 2.548 218 T HA 0.290 4.651 4.350 0.018 0.000 0.216 218 T C 0.652 175.389 174.700 0.061 0.000 1.165 218 T CA 2.225 64.387 62.100 0.103 0.000 3.488 218 T CB -1.061 67.898 68.868 0.151 0.000 0.812 218 T HN 1.030 nan 8.240 nan 0.000 0.300 219 D N 0.858 121.295 120.400 0.061 0.000 4.725 219 D HA 0.564 5.215 4.640 0.018 0.000 0.263 219 D C 0.746 177.090 176.300 0.074 0.000 1.787 219 D CA 0.081 54.114 54.000 0.055 0.000 1.071 219 D CB -0.102 40.709 40.800 0.019 0.000 1.722 219 D HN 0.289 nan 8.370 nan 0.000 0.635 220 A N -0.787 122.076 122.820 0.073 0.000 1.621 220 A HA 0.244 4.575 4.320 0.018 0.000 0.212 220 A C -0.195 177.474 177.584 0.141 0.000 1.760 220 A CA 0.125 52.221 52.037 0.098 0.000 1.251 220 A CB -0.198 18.843 19.000 0.069 0.000 1.168 220 A HN 0.320 nan 8.150 nan 0.000 0.463 221 D N 0.569 121.018 120.400 0.082 0.000 2.304 221 D HA 0.559 5.209 4.640 0.018 0.000 0.247 221 D C -0.115 176.169 176.300 -0.027 0.000 1.089 221 D CA 0.495 54.529 54.000 0.057 0.000 0.910 221 D CB 1.653 42.463 40.800 0.016 0.000 1.199 221 D HN 0.378 nan 8.370 nan 0.000 0.426 222 K N -0.165 120.130 120.400 -0.176 0.000 5.901 222 K HA -0.071 4.260 4.320 0.018 0.000 0.801 222 K C -0.724 175.624 176.600 -0.419 0.000 0.883 222 K CA -0.395 55.764 56.287 -0.213 0.000 1.106 222 K CB -0.151 32.306 32.500 -0.071 0.000 2.138 222 K HN 0.343 nan 8.250 nan 0.000 1.088 223 E N 1.167 121.226 120.200 -0.234 0.000 2.499 223 E HA 0.179 4.540 4.350 0.018 0.000 0.199 223 E C -0.992 175.429 176.600 -0.297 0.000 1.016 223 E CA -0.286 55.999 56.400 -0.191 0.000 0.933 223 E CB 0.176 29.879 29.700 0.006 0.000 1.050 223 E HN 0.455 nan 8.360 nan 0.000 0.462 224 H N -0.484 118.573 119.070 -0.022 0.000 2.385 224 H HA -0.176 4.391 4.556 0.018 0.000 0.319 224 H C -0.280 174.981 175.328 -0.112 0.000 0.985 224 H CA 0.803 56.832 56.048 -0.033 0.000 1.067 224 H CB -1.685 28.055 29.762 -0.037 0.000 1.610 224 H HN 0.508 nan 8.280 nan 0.000 0.361 225 W N 1.321 122.609 121.300 -0.020 0.000 2.402 225 W HA -0.043 4.627 4.660 0.017 0.000 0.286 225 W C 2.423 179.010 176.519 0.112 0.000 1.221 225 W CA 0.925 58.256 57.345 -0.022 0.000 1.257 225 W CB 0.061 29.407 29.460 -0.190 0.000 1.120 225 W HN 0.283 nan 8.180 nan 0.000 0.551 226 K N 0.435 120.970 120.400 0.225 0.000 2.152 226 K HA -0.183 4.148 4.320 0.018 0.000 0.206 226 K C 1.952 178.760 176.600 0.346 0.000 1.048 226 K CA 1.412 57.888 56.287 0.314 0.000 0.933 226 K CB -0.264 32.364 32.500 0.212 0.000 0.721 226 K HN 0.148 nan 8.250 nan 0.000 0.447 227 A N 0.423 123.381 122.820 0.229 0.000 2.119 227 A HA -0.050 4.281 4.320 0.018 0.000 0.217 227 A C 2.100 179.787 177.584 0.172 0.000 1.153 227 A CA 0.850 52.976 52.037 0.149 0.000 0.692 227 A CB -0.166 18.875 19.000 0.067 0.000 0.799 227 A HN 0.115 nan 8.150 nan 0.000 0.458 228 V N -0.554 119.520 119.914 0.267 0.000 2.358 228 V HA -0.257 3.874 4.120 0.018 0.000 0.246 228 V C 2.463 178.794 176.094 0.395 0.000 1.047 228 V CA 2.344 64.842 62.300 0.330 0.000 1.035 228 V CB -1.018 31.072 31.823 0.446 0.000 0.658 228 V HN 0.852 nan 8.190 nan 0.000 0.452 229 H N 0.633 119.940 119.070 0.396 0.000 2.353 229 H HA -0.122 4.444 4.556 0.018 0.000 0.300 229 H C 2.264 177.660 175.328 0.113 0.000 1.090 229 H CA 1.890 58.029 56.048 0.152 0.000 1.327 229 H CB -0.091 29.739 29.762 0.113 0.000 1.383 229 H HN 0.155 nan 8.280 nan 0.000 0.508 230 K N 0.403 120.790 120.400 -0.021 0.000 2.026 230 K HA -0.152 4.178 4.320 0.018 0.000 0.208 230 K C 2.098 178.666 176.600 -0.053 0.000 1.048 230 K CA 1.794 58.026 56.287 -0.093 0.000 0.929 230 K CB -0.136 32.376 32.500 0.020 0.000 0.713 230 K HN 0.745 nan 8.250 nan 0.000 0.439 231 E N 0.531 120.748 120.200 0.029 0.000 2.153 231 E HA -0.129 4.232 4.350 0.018 0.000 0.194 231 E C 2.065 178.690 176.600 0.042 0.000 0.988 231 E CA 1.000 57.428 56.400 0.046 0.000 0.811 231 E CB -0.416 29.326 29.700 0.071 0.000 0.746 231 E HN -0.029 nan 8.360 nan 0.000 0.466 232 V N 1.892 121.824 119.914 0.029 0.000 2.255 232 V HA -0.254 3.877 4.120 0.018 0.000 0.247 232 V C 2.542 178.615 176.094 -0.035 0.000 1.051 232 V CA 1.675 63.988 62.300 0.022 0.000 1.018 232 V CB -0.358 31.484 31.823 0.030 0.000 0.641 232 V HN 0.169 nan 8.190 nan 0.000 0.445 233 V N 0.032 119.862 119.914 -0.140 0.000 2.392 233 V HA -0.251 3.880 4.120 0.018 0.000 0.249 233 V C 2.094 178.250 176.094 0.103 0.000 1.059 233 V CA 2.181 64.434 62.300 -0.079 0.000 1.051 233 V CB -0.634 31.090 31.823 -0.164 0.000 0.658 233 V HN 0.547 nan 8.190 nan 0.000 0.455 234 D N -0.293 120.167 120.400 0.099 0.000 2.305 234 D HA -0.033 4.618 4.640 0.018 0.000 0.206 234 D C 2.378 178.797 176.300 0.198 0.000 0.974 234 D CA 1.171 55.294 54.000 0.205 0.000 0.871 234 D CB 0.032 40.872 40.800 0.067 0.000 0.947 234 D HN 0.575 nan 8.370 nan 0.000 0.516 235 S N 0.676 116.436 115.700 0.100 0.000 2.370 235 S HA -0.184 4.297 4.470 0.018 0.000 0.226 235 S C 2.242 176.866 174.600 0.040 0.000 1.033 235 S CA 1.190 59.430 58.200 0.067 0.000 1.011 235 S CB -0.489 62.746 63.200 0.058 0.000 0.852 235 S HN 0.226 nan 8.310 nan 0.000 0.457 236 A N 1.210 124.021 122.820 -0.015 0.000 1.908 236 A HA -0.055 4.275 4.320 0.018 0.000 0.218 236 A C 2.051 179.570 177.584 -0.108 0.000 1.181 236 A CA 1.647 53.615 52.037 -0.115 0.000 0.627 236 A CB -1.235 17.608 19.000 -0.262 0.000 0.818 236 A HN 0.643 nan 8.150 nan 0.000 0.445 237 Y N 0.438 120.728 120.300 -0.015 0.000 2.145 237 Y HA -0.168 4.394 4.550 0.019 0.000 0.286 237 Y C 2.612 178.503 175.900 -0.015 0.000 1.145 237 Y CA 1.390 59.480 58.100 -0.016 0.000 1.148 237 Y CB -0.240 38.208 38.460 -0.020 0.000 0.981 237 Y HN 0.327 nan 8.280 nan 0.000 0.507 238 E N -0.074 120.227 120.200 0.168 0.000 2.153 238 E HA -0.140 4.221 4.350 0.018 0.000 0.194 238 E C 2.313 178.934 176.600 0.035 0.000 0.988 238 E CA 1.486 57.934 56.400 0.080 0.000 0.811 238 E CB -0.429 29.308 29.700 0.061 0.000 0.746 238 E HN 0.367 nan 8.360 nan 0.000 0.466 239 V N 1.609 121.533 119.914 0.016 0.000 2.453 239 V HA -0.194 3.936 4.120 0.018 0.000 0.247 239 V C 2.391 178.454 176.094 -0.053 0.000 1.048 239 V CA 1.151 63.432 62.300 -0.032 0.000 1.049 239 V CB -0.450 31.343 31.823 -0.049 0.000 0.672 239 V HN 0.163 nan 8.190 nan 0.000 0.457 240 I N 0.339 120.896 120.570 -0.021 0.000 2.226 240 I HA -0.281 3.900 4.170 0.018 0.000 0.245 240 I C 2.587 178.711 176.117 0.011 0.000 1.100 240 I CA 1.994 63.291 61.300 -0.006 0.000 1.374 240 I CB -0.377 37.637 38.000 0.023 0.000 1.057 240 I HN 0.287 nan 8.210 nan 0.000 0.413 241 K N 0.751 121.170 120.400 0.031 0.000 2.057 241 K HA -0.203 4.128 4.320 0.018 0.000 0.207 241 K C 2.101 178.705 176.600 0.006 0.000 1.049 241 K CA 1.435 57.740 56.287 0.029 0.000 0.931 241 K CB 0.044 32.568 32.500 0.040 0.000 0.714 241 K HN 0.078 nan 8.250 nan 0.000 0.440 242 L N 1.436 122.653 121.223 -0.010 0.000 2.068 242 L HA -0.050 4.301 4.340 0.018 0.000 0.204 242 L C 2.129 178.971 176.870 -0.047 0.000 1.076 242 L CA 1.876 56.702 54.840 -0.023 0.000 0.753 242 L CB -0.401 41.645 42.059 -0.021 0.000 0.910 242 L HN 0.317 nan 8.230 nan 0.000 0.439 243 K N -2.527 117.811 120.400 -0.103 0.000 2.380 243 K HA 0.358 4.689 4.320 0.018 0.000 0.198 243 K C 1.181 177.685 176.600 -0.159 0.000 1.070 243 K CA 0.822 57.009 56.287 -0.167 0.000 1.040 243 K CB 0.739 33.052 32.500 -0.312 0.000 0.903 243 K HN 0.172 nan 8.250 nan 0.000 0.549 244 G N 0.800 109.551 108.800 -0.082 0.000 2.238 244 G HA2 -0.236 3.735 3.960 0.018 0.000 0.217 244 G HA3 -0.236 3.735 3.960 0.018 0.000 0.217 244 G C -0.147 174.868 174.900 0.193 0.000 0.996 244 G CA 0.243 45.390 45.100 0.079 0.000 0.632 244 G HN 0.548 nan 8.290 nan 0.000 0.503 245 Y N -1.482 118.796 120.300 -0.037 0.000 2.774 245 Y HA 0.655 5.214 4.550 0.016 0.000 0.346 245 Y C -0.400 175.453 175.900 -0.078 0.000 1.222 245 Y CA -0.521 57.543 58.100 -0.060 0.000 1.088 245 Y CB 0.437 38.850 38.460 -0.079 0.000 1.354 245 Y HN 0.837 nan 8.280 nan 0.000 0.455 246 T N -1.092 113.500 114.554 0.063 0.000 2.885 246 T HA 0.680 5.041 4.350 0.018 0.000 0.285 246 T C 0.092 174.804 174.700 0.020 0.000 1.019 246 T CA 0.092 62.166 62.100 -0.042 0.000 1.010 246 T CB 1.633 70.483 68.868 -0.031 0.000 1.022 246 T HN 1.654 nan 8.240 nan 0.000 0.466 247 S N 0.501 116.127 115.700 -0.124 0.000 2.660 247 S HA 0.077 4.558 4.470 0.018 0.000 0.262 247 S C 1.021 175.506 174.600 -0.193 0.000 1.006 247 S CA -0.534 57.532 58.200 -0.222 0.000 1.174 247 S CB -0.745 62.209 63.200 -0.410 0.000 0.939 247 S HN 0.775 nan 8.310 nan 0.000 0.438 248 W N 2.860 124.176 121.300 0.027 0.000 2.407 248 W HA 0.435 5.106 4.660 0.020 0.000 0.305 248 W C 2.970 179.484 176.519 -0.009 0.000 1.196 248 W CA 0.631 57.980 57.345 0.006 0.000 1.311 248 W CB -0.379 29.074 29.460 -0.012 0.000 1.135 248 W HN 0.487 nan 8.180 nan 0.000 0.514 249 A N 0.533 123.466 122.820 0.188 0.000 1.877 249 A HA -0.207 4.124 4.320 0.018 0.000 0.216 249 A C 1.910 179.531 177.584 0.061 0.000 1.186 249 A CA 1.805 53.896 52.037 0.089 0.000 0.620 249 A CB -0.965 18.062 19.000 0.044 0.000 0.822 249 A HN 0.275 nan 8.150 nan 0.000 0.443 250 I N 0.173 120.764 120.570 0.035 0.000 2.226 250 I HA -0.118 4.063 4.170 0.018 0.000 0.245 250 I C 2.311 178.444 176.117 0.027 0.000 1.100 250 I CA 1.683 62.988 61.300 0.008 0.000 1.374 250 I CB -0.670 37.320 38.000 -0.017 0.000 1.057 250 I HN 0.226 nan 8.210 nan 0.000 0.413 251 G N 0.507 109.339 108.800 0.055 0.000 2.446 251 G HA2 -0.238 3.733 3.960 0.018 0.000 0.217 251 G HA3 -0.238 3.733 3.960 0.018 0.000 0.217 251 G C 1.663 176.611 174.900 0.080 0.000 1.168 251 G CA 1.257 46.400 45.100 0.073 0.000 0.771 251 G HN 0.466 nan 8.290 nan 0.000 0.551 252 L N 0.760 122.041 121.223 0.097 0.000 2.056 252 L HA -0.048 4.302 4.340 0.018 0.000 0.207 252 L C 3.144 180.049 176.870 0.058 0.000 1.078 252 L CA 1.429 56.317 54.840 0.080 0.000 0.749 252 L CB -0.445 41.662 42.059 0.081 0.000 0.901 252 L HN 0.385 nan 8.230 nan 0.000 0.433 253 S N -0.366 115.361 115.700 0.045 0.000 2.383 253 S HA -0.124 4.357 4.470 0.018 0.000 0.227 253 S C 1.996 176.605 174.600 0.015 0.000 1.026 253 S CA 1.184 59.403 58.200 0.030 0.000 0.981 253 S CB -0.223 62.985 63.200 0.014 0.000 0.818 253 S HN 0.158 nan 8.310 nan 0.000 0.472 254 V N 2.374 122.294 119.914 0.011 0.000 2.343 254 V HA -0.106 4.025 4.120 0.018 0.000 0.247 254 V C 3.058 179.159 176.094 0.012 0.000 1.051 254 V CA 1.708 64.010 62.300 0.002 0.000 1.036 254 V CB -1.496 30.331 31.823 0.008 0.000 0.654 254 V HN 0.653 nan 8.190 nan 0.000 0.451 255 A N 0.047 122.886 122.820 0.032 0.000 1.978 255 A HA -0.304 4.027 4.320 0.018 0.000 0.220 255 A C 2.037 179.647 177.584 0.044 0.000 1.170 255 A CA 2.151 54.212 52.037 0.040 0.000 0.636 255 A CB -0.645 18.386 19.000 0.052 0.000 0.810 255 A HN 0.603 nan 8.150 nan 0.000 0.448 256 D N -0.005 120.425 120.400 0.051 0.000 2.084 256 D HA -0.123 4.528 4.640 0.018 0.000 0.194 256 D C 1.816 178.142 176.300 0.045 0.000 0.990 256 D CA 1.504 55.557 54.000 0.087 0.000 0.826 256 D CB -0.234 40.640 40.800 0.123 0.000 0.971 256 D HN 0.423 nan 8.370 nan 0.000 0.453 257 L N 0.022 121.198 121.223 -0.078 0.000 2.072 257 L HA 0.010 4.360 4.340 0.018 0.000 0.205 257 L C 2.679 179.506 176.870 -0.070 0.000 1.079 257 L CA 1.010 55.712 54.840 -0.229 0.000 0.752 257 L CB -0.583 41.327 42.059 -0.247 0.000 0.906 257 L HN 0.026 nan 8.230 nan 0.000 0.436 258 A N -0.130 122.679 122.820 -0.019 0.000 1.908 258 A HA -0.274 4.057 4.320 0.018 0.000 0.218 258 A C 2.294 179.899 177.584 0.034 0.000 1.181 258 A CA 1.993 54.038 52.037 0.014 0.000 0.627 258 A CB -0.530 18.483 19.000 0.022 0.000 0.818 258 A HN 0.468 nan 8.150 nan 0.000 0.445 259 E N -0.113 120.116 120.200 0.049 0.000 2.077 259 E HA -0.135 4.226 4.350 0.018 0.000 0.193 259 E C 2.169 178.819 176.600 0.083 0.000 0.989 259 E CA 1.324 57.764 56.400 0.066 0.000 0.800 259 E CB -0.028 29.720 29.700 0.080 0.000 0.746 259 E HN 0.646 nan 8.360 nan 0.000 0.452 260 S N 0.420 116.187 115.700 0.112 0.000 2.402 260 S HA -0.118 4.363 4.470 0.018 0.000 0.229 260 S C 1.937 176.593 174.600 0.094 0.000 1.021 260 S CA 0.775 59.063 58.200 0.147 0.000 0.974 260 S CB -0.145 63.223 63.200 0.281 0.000 0.800 260 S HN 0.225 nan 8.310 nan 0.000 0.484 261 I N 1.489 122.095 120.570 0.061 0.000 2.163 261 I HA -0.143 4.037 4.170 0.018 0.000 0.240 261 I C 2.410 178.559 176.117 0.053 0.000 1.081 261 I CA 1.008 62.340 61.300 0.054 0.000 1.353 261 I CB -0.308 37.717 38.000 0.042 0.000 1.054 261 I HN 0.222 nan 8.210 nan 0.000 0.407 262 M N 0.048 119.678 119.600 0.050 0.000 2.213 262 M HA -0.186 4.305 4.480 0.018 0.000 0.263 262 M C 1.932 178.262 176.300 0.049 0.000 1.062 262 M CA 1.770 57.099 55.300 0.048 0.000 1.105 262 M CB -0.972 31.656 32.600 0.046 0.000 1.385 262 M HN 0.150 nan 8.290 nan 0.000 0.417 263 K N -0.539 119.892 120.400 0.052 0.000 2.353 263 K HA 0.056 4.386 4.320 0.018 0.000 0.195 263 K C 0.334 176.965 176.600 0.051 0.000 1.031 263 K CA -0.095 56.222 56.287 0.050 0.000 1.079 263 K CB 0.244 32.775 32.500 0.052 0.000 0.857 263 K HN 0.200 nan 8.250 nan 0.000 0.535 264 N N 1.079 119.812 118.700 0.055 0.000 2.727 264 N HA -0.195 4.556 4.740 0.018 0.000 0.249 264 N C 0.037 175.583 175.510 0.059 0.000 1.048 264 N CA 0.299 53.382 53.050 0.055 0.000 0.714 264 N CB -1.343 37.171 38.487 0.044 0.000 0.959 264 N HN 0.219 nan 8.380 nan 0.000 0.544 265 L N -0.268 120.998 121.223 0.071 0.000 2.362 265 L HA 0.002 4.353 4.340 0.018 0.000 0.219 265 L C 1.140 178.049 176.870 0.065 0.000 1.134 265 L CA 0.842 55.722 54.840 0.067 0.000 0.807 265 L CB -0.306 41.800 42.059 0.079 0.000 0.927 265 L HN 0.338 nan 8.230 nan 0.000 0.447 266 R N 0.617 121.163 120.500 0.077 0.000 3.267 266 R HA -0.143 4.207 4.340 0.018 0.000 0.254 266 R C -0.076 176.266 176.300 0.071 0.000 0.993 266 R CA 0.322 56.465 56.100 0.073 0.000 0.670 266 R CB -1.565 28.765 30.300 0.049 0.000 1.125 266 R HN 0.404 nan 8.270 nan 0.000 0.434 267 R N 0.156 120.715 120.500 0.099 0.000 2.528 267 R HA 0.392 4.743 4.340 0.018 0.000 0.271 267 R C 0.265 176.576 176.300 0.018 0.000 1.056 267 R CA -0.650 55.463 56.100 0.022 0.000 1.117 267 R CB 1.234 31.500 30.300 -0.057 0.000 1.085 267 R HN -0.070 nan 8.270 nan 0.000 0.530 268 V N 3.943 123.844 119.914 -0.021 0.000 2.406 268 V HA 0.206 4.337 4.120 0.018 0.000 0.272 268 V C -0.002 176.182 176.094 0.149 0.000 1.043 268 V CA -0.045 62.304 62.300 0.081 0.000 0.915 268 V CB 0.796 32.658 31.823 0.066 0.000 0.988 268 V HN 0.627 nan 8.190 nan 0.000 0.466 269 H N 5.421 124.666 119.070 0.292 0.000 2.771 269 H HA 0.345 4.910 4.556 0.014 0.000 0.361 269 H C -2.660 172.897 175.328 0.380 0.000 1.108 269 H CA -1.898 54.352 56.048 0.337 0.000 1.201 269 H CB 2.787 32.658 29.762 0.181 0.000 1.681 269 H HN 0.347 nan 8.280 nan 0.000 0.534 270 P HA 0.122 nan 4.420 nan 0.000 0.271 270 P C -0.218 177.228 177.300 0.242 0.000 1.380 270 P CA 0.232 63.586 63.100 0.423 0.000 0.992 270 P CB -0.277 31.671 31.700 0.413 0.000 1.230 271 I N -0.833 119.850 120.570 0.188 0.000 3.042 271 I HA 0.549 4.730 4.170 0.018 0.000 0.310 271 I C -0.464 175.729 176.117 0.128 0.000 1.117 271 I CA -1.303 60.076 61.300 0.132 0.000 1.003 271 I CB 2.325 40.388 38.000 0.105 0.000 1.228 271 I HN -0.122 nan 8.210 nan 0.000 0.443 272 S N 2.028 117.816 115.700 0.148 0.000 2.505 272 S HA 0.461 4.942 4.470 0.018 0.000 0.276 272 S C -0.072 174.670 174.600 0.237 0.000 1.274 272 S CA -0.266 58.056 58.200 0.204 0.000 1.053 272 S CB 0.728 64.114 63.200 0.311 0.000 0.919 272 S HN 0.771 nan 8.310 nan 0.000 0.490 273 T N 2.393 116.993 114.554 0.077 0.000 2.816 273 T HA 0.414 4.774 4.350 0.018 0.000 0.299 273 T C -0.911 173.319 174.700 -0.784 0.000 1.230 273 T CA -0.747 61.236 62.100 -0.195 0.000 1.007 273 T CB 0.943 69.749 68.868 -0.104 0.000 1.289 273 T HN 0.521 nan 8.240 nan 0.000 0.508 274 M N 3.418 122.295 119.600 -1.205 0.000 2.251 274 M HA 0.291 4.782 4.480 0.018 0.000 0.346 274 M C 0.662 176.640 176.300 -0.537 0.000 1.499 274 M CA 0.027 54.587 55.300 -1.232 0.000 1.128 274 M CB 0.108 31.964 32.600 -1.240 0.000 1.809 274 M HN 0.618 nan 8.290 nan 0.000 0.464 275 I N 1.586 121.921 120.570 -0.391 0.000 3.889 275 I HA 0.269 4.450 4.170 0.018 0.000 0.332 275 I C 0.521 176.550 176.117 -0.146 0.000 1.493 275 I CA -0.466 60.725 61.300 -0.183 0.000 1.158 275 I CB -0.154 37.813 38.000 -0.055 0.000 1.117 275 I HN 0.445 nan 8.210 nan 0.000 0.411 276 K N 2.627 122.915 120.400 -0.187 0.000 2.339 276 K HA 0.311 4.641 4.320 0.018 0.000 0.286 276 K C 0.863 177.401 176.600 -0.104 0.000 1.050 276 K CA 0.890 57.096 56.287 -0.135 0.000 0.956 276 K CB 0.666 33.087 32.500 -0.132 0.000 0.990 276 K HN 0.574 nan 8.250 nan 0.000 0.475 277 G N 3.366 112.113 108.800 -0.088 0.000 2.134 277 G HA2 -0.200 3.771 3.960 0.018 0.000 0.209 277 G HA3 -0.200 3.771 3.960 0.018 0.000 0.209 277 G C 0.005 174.844 174.900 -0.102 0.000 0.993 277 G CA 0.139 45.190 45.100 -0.083 0.000 0.669 277 G HN 0.577 nan 8.290 nan 0.000 0.519 278 L N -1.781 119.386 121.223 -0.094 0.000 2.919 278 L HA 0.497 4.847 4.340 0.018 0.000 0.169 278 L C 1.293 178.039 176.870 -0.207 0.000 1.228 278 L CA 0.519 55.255 54.840 -0.172 0.000 0.862 278 L CB 0.077 42.068 42.059 -0.114 0.000 1.313 278 L HN 0.099 nan 8.230 nan 0.000 0.526 279 Y N 1.031 121.290 120.300 -0.067 0.000 2.881 279 Y HA 0.447 5.007 4.550 0.018 0.000 0.369 279 Y C 1.214 177.084 175.900 -0.049 0.000 1.066 279 Y CA -0.193 57.877 58.100 -0.051 0.000 1.616 279 Y CB -0.428 38.006 38.460 -0.043 0.000 1.436 279 Y HN 0.310 nan 8.280 nan 0.000 0.505 280 G N 1.451 110.253 108.800 0.003 0.000 2.295 280 G HA2 -0.270 3.701 3.960 0.018 0.000 0.287 280 G HA3 -0.270 3.701 3.960 0.018 0.000 0.287 280 G C -0.268 174.626 174.900 -0.009 0.000 1.055 280 G CA 0.105 45.198 45.100 -0.011 0.000 0.922 280 G HN 0.375 nan 8.290 nan 0.000 0.503 281 I N -0.534 120.026 120.570 -0.017 0.000 2.355 281 I HA 0.548 4.729 4.170 0.018 0.000 0.288 281 I C 0.604 176.658 176.117 -0.104 0.000 0.999 281 I CA -1.312 59.955 61.300 -0.055 0.000 1.163 281 I CB 0.960 38.951 38.000 -0.015 0.000 1.316 281 I HN 0.143 nan 8.210 nan 0.000 0.454 282 K N 4.492 124.804 120.400 -0.146 0.000 2.374 282 K HA 0.212 4.543 4.320 0.018 0.000 0.196 282 K C -0.110 176.337 176.600 -0.255 0.000 1.023 282 K CA 0.047 56.236 56.287 -0.164 0.000 1.103 282 K CB 0.475 32.889 32.500 -0.144 0.000 0.848 282 K HN 0.520 nan 8.250 nan 0.000 0.528 283 E N 0.247 120.227 120.200 -0.367 0.000 2.303 283 E HA 0.228 4.589 4.350 0.018 0.000 0.254 283 E C -0.533 175.842 176.600 -0.376 0.000 0.979 283 E CA -0.636 55.414 56.400 -0.584 0.000 0.843 283 E CB 0.647 29.553 29.700 -1.322 0.000 1.245 283 E HN 0.003 nan 8.360 nan 0.000 0.413 284 N N 0.156 118.643 118.700 -0.354 0.000 2.878 284 N HA 0.090 4.840 4.740 0.018 0.000 0.282 284 N C -0.870 174.608 175.510 -0.053 0.000 1.284 284 N CA -0.160 52.865 53.050 -0.042 0.000 1.053 284 N CB 0.212 38.878 38.487 0.298 0.000 1.382 284 N HN 0.025 nan 8.380 nan 0.000 0.529 285 V N 0.954 120.801 119.914 -0.111 0.000 2.785 285 V HA 0.291 4.422 4.120 0.018 0.000 0.300 285 V C -0.092 176.004 176.094 0.003 0.000 1.062 285 V CA -0.192 62.112 62.300 0.007 0.000 1.029 285 V CB 1.123 32.938 31.823 -0.014 0.000 1.024 285 V HN 0.129 nan 8.190 nan 0.000 0.477 286 F N 4.833 124.758 119.950 -0.042 0.000 2.426 286 F HA 0.726 5.263 4.527 0.017 0.000 0.348 286 F C -0.204 175.603 175.800 0.013 0.000 1.124 286 F CA -0.607 57.389 58.000 -0.005 0.000 1.008 286 F CB 1.634 40.668 39.000 0.057 0.000 1.139 286 F HN 0.365 nan 8.300 nan 0.000 0.452 287 L N 0.005 121.287 121.223 0.099 0.000 2.600 287 L HA 0.650 5.001 4.340 0.018 0.000 0.257 287 L C -0.859 176.046 176.870 0.059 0.000 1.048 287 L CA -0.867 54.023 54.840 0.083 0.000 0.869 287 L CB 1.513 43.599 42.059 0.045 0.000 1.482 287 L HN 0.181 nan 8.230 nan 0.000 0.408 288 S N 0.276 116.017 115.700 0.068 0.000 2.528 288 S HA 0.765 5.246 4.470 0.018 0.000 0.277 288 S C -0.360 174.263 174.600 0.038 0.000 1.297 288 S CA -0.324 57.923 58.200 0.078 0.000 1.052 288 S CB 0.899 64.165 63.200 0.109 0.000 0.917 288 S HN 0.555 nan 8.310 nan 0.000 0.492 289 V N 5.297 125.247 119.914 0.061 0.000 3.114 289 V HA 0.462 4.593 4.120 0.018 0.000 0.308 289 V C -2.558 173.586 176.094 0.084 0.000 1.168 289 V CA -2.307 60.017 62.300 0.041 0.000 1.015 289 V CB 2.635 34.475 31.823 0.029 0.000 1.050 289 V HN 0.563 nan 8.190 nan 0.000 0.433 290 P HA 0.328 nan 4.420 nan 0.000 0.276 290 P C -1.261 176.043 177.300 0.007 0.000 1.253 290 P CA -0.060 63.014 63.100 -0.044 0.000 0.766 290 P CB 0.111 31.523 31.700 -0.480 0.000 0.845 291 C N 4.258 123.616 119.300 0.096 0.000 2.712 291 C HA 0.623 5.094 4.460 0.018 0.000 0.308 291 C C 0.163 175.227 174.990 0.123 0.000 1.201 291 C CA -0.778 58.290 59.018 0.084 0.000 1.554 291 C CB 0.882 28.672 27.740 0.084 0.000 2.117 291 C HN 0.579 nan 8.230 nan 0.000 0.480 292 I N 1.937 122.556 120.570 0.082 0.000 2.312 292 I HA 0.651 4.832 4.170 0.018 0.000 0.291 292 I C -0.671 175.512 176.117 0.111 0.000 1.031 292 I CA 0.088 61.443 61.300 0.091 0.000 1.293 292 I CB 0.360 38.388 38.000 0.047 0.000 1.403 292 I HN 0.562 nan 8.210 nan 0.000 0.484 293 L N 8.050 129.373 121.223 0.167 0.000 2.307 293 L HA 1.005 5.356 4.340 0.018 0.000 0.284 293 L C 0.153 177.097 176.870 0.123 0.000 1.023 293 L CA 0.353 55.283 54.840 0.151 0.000 0.810 293 L CB 0.892 43.072 42.059 0.201 0.000 1.231 293 L HN 0.898 nan 8.230 nan 0.000 0.423 294 G N 2.992 111.844 108.800 0.087 0.000 2.911 294 G HA2 0.227 4.198 3.960 0.018 0.000 0.299 294 G HA3 0.227 4.198 3.960 0.018 0.000 0.299 294 G C -0.271 174.664 174.900 0.057 0.000 1.283 294 G CA 0.256 45.398 45.100 0.071 0.000 0.805 294 G HN 0.685 nan 8.290 nan 0.000 0.548 295 Q N -0.905 118.924 119.800 0.048 0.000 2.291 295 Q HA 0.007 4.358 4.340 0.018 0.000 0.205 295 Q C 0.966 176.986 176.000 0.034 0.000 0.970 295 Q CA 1.827 57.655 55.803 0.041 0.000 0.876 295 Q CB -0.194 28.566 28.738 0.036 0.000 0.935 295 Q HN 0.489 nan 8.270 nan 0.000 0.455 296 N N 0.089 118.809 118.700 0.033 0.000 2.230 296 N HA 0.264 5.015 4.740 0.018 0.000 0.202 296 N C 0.131 175.665 175.510 0.040 0.000 1.119 296 N CA 0.267 53.333 53.050 0.026 0.000 0.851 296 N CB 1.333 39.831 38.487 0.018 0.000 0.990 296 N HN 0.473 nan 8.380 nan 0.000 0.497 297 G N 1.208 110.039 108.800 0.052 0.000 2.475 297 G HA2 -0.243 3.728 3.960 0.018 0.000 0.223 297 G HA3 -0.243 3.728 3.960 0.018 0.000 0.223 297 G C -0.610 174.330 174.900 0.067 0.000 1.201 297 G CA -0.828 44.312 45.100 0.068 0.000 0.962 297 G HN 0.100 nan 8.290 nan 0.000 0.586 298 I N 2.658 123.271 120.570 0.072 0.000 2.363 298 I HA 0.395 4.576 4.170 0.018 0.000 0.292 298 I C 1.286 177.431 176.117 0.046 0.000 1.075 298 I CA 0.544 61.882 61.300 0.063 0.000 1.333 298 I CB 0.847 38.883 38.000 0.060 0.000 1.415 298 I HN 0.776 nan 8.210 nan 0.000 0.502 302 V N 0.878 120.782 119.914 -0.017 0.000 2.581 302 V HA 0.438 4.568 4.120 0.018 0.000 0.303 302 V C 0.132 176.206 176.094 -0.034 0.000 1.041 302 V CA -0.800 61.490 62.300 -0.017 0.000 0.907 302 V CB 1.967 33.779 31.823 -0.017 0.000 0.994 302 V HN 0.362 nan 8.190 nan 0.000 0.442 303 V N 3.905 123.791 119.914 -0.047 0.000 2.383 303 V HA 0.286 4.417 4.120 0.018 0.000 0.275 303 V C 0.395 176.456 176.094 -0.055 0.000 1.036 303 V CA -0.800 61.452 62.300 -0.079 0.000 0.889 303 V CB 1.169 32.907 31.823 -0.141 0.000 0.985 303 V HN 0.819 nan 8.190 nan 0.000 0.459 304 K N 4.075 124.433 120.400 -0.070 0.000 2.121 304 K HA 0.195 4.526 4.320 0.018 0.000 0.235 304 K C -0.024 176.558 176.600 -0.030 0.000 1.200 304 K CA -0.080 56.158 56.287 -0.082 0.000 1.115 304 K CB 0.593 33.002 32.500 -0.153 0.000 1.474 304 K HN 0.651 nan 8.250 nan 0.000 0.295 305 V N 1.581 121.531 119.914 0.060 0.000 2.673 305 V HA -0.015 4.116 4.120 0.018 0.000 0.303 305 V C 0.162 176.309 176.094 0.087 0.000 1.046 305 V CA 0.240 62.554 62.300 0.024 0.000 1.126 305 V CB 1.043 32.844 31.823 -0.037 0.000 0.934 305 V HN 0.519 nan 8.190 nan 0.000 0.487 306 T N 8.818 123.386 114.554 0.024 0.000 2.775 306 T HA 0.390 4.751 4.350 0.018 0.000 0.287 306 T C -0.083 174.647 174.700 0.049 0.000 0.909 306 T CA 0.106 62.223 62.100 0.027 0.000 1.081 306 T CB -0.612 68.256 68.868 0.000 0.000 0.891 306 T HN 0.578 nan 8.240 nan 0.000 0.544 307 L N 3.607 124.880 121.223 0.084 0.000 2.325 307 L HA 0.490 4.841 4.340 0.018 0.000 0.278 307 L C 1.310 178.213 176.870 0.055 0.000 1.023 307 L CA -1.071 53.810 54.840 0.069 0.000 0.811 307 L CB 1.697 43.813 42.059 0.094 0.000 1.249 307 L HN 0.572 nan 8.230 nan 0.000 0.431 308 T N -1.386 113.194 114.554 0.043 0.000 2.828 308 T HA 0.205 4.565 4.350 0.018 0.000 0.290 308 T C -1.494 173.230 174.700 0.041 0.000 1.019 308 T CA -1.400 60.724 62.100 0.041 0.000 1.031 308 T CB 1.183 70.079 68.868 0.046 0.000 1.001 308 T HN 0.494 nan 8.240 nan 0.000 0.531 309 P HA -0.113 nan 4.420 nan 0.000 0.223 309 P C 1.165 178.499 177.300 0.056 0.000 1.151 309 P CA 1.100 64.228 63.100 0.047 0.000 0.787 309 P CB 0.110 31.834 31.700 0.040 0.000 0.788 310 E N 1.191 121.418 120.200 0.046 0.000 2.028 310 E HA -0.176 4.185 4.350 0.018 0.000 0.190 310 E C 1.824 178.426 176.600 0.004 0.000 0.984 310 E CA 0.801 57.230 56.400 0.048 0.000 0.800 310 E CB -0.883 28.831 29.700 0.023 0.000 0.758 310 E HN 0.196 nan 8.360 nan 0.000 0.448 311 E N 1.074 121.248 120.200 -0.042 0.000 2.085 311 E HA -0.203 4.158 4.350 0.018 0.000 0.194 311 E C 2.126 178.715 176.600 -0.018 0.000 0.994 311 E CA 1.282 57.633 56.400 -0.081 0.000 0.801 311 E CB -0.066 29.598 29.700 -0.061 0.000 0.743 311 E HN 0.343 nan 8.360 nan 0.000 0.453 312 E N 0.202 120.419 120.200 0.028 0.000 2.347 312 E HA -0.127 4.233 4.350 0.018 0.000 0.196 312 E C 1.815 178.459 176.600 0.074 0.000 1.008 312 E CA 0.644 57.076 56.400 0.054 0.000 0.852 312 E CB 0.096 29.856 29.700 0.100 0.000 0.783 312 E HN 0.229 nan 8.360 nan 0.000 0.505 313 A N 0.372 123.260 122.820 0.113 0.000 1.872 313 A HA -0.140 4.191 4.320 0.018 0.000 0.214 313 A C 1.661 179.363 177.584 0.197 0.000 1.187 313 A CA 1.248 53.377 52.037 0.154 0.000 0.614 313 A CB -0.649 18.463 19.000 0.186 0.000 0.826 313 A HN 0.250 nan 8.150 nan 0.000 0.442 314 H N -1.135 117.931 119.070 -0.006 0.000 2.524 314 H HA 0.103 4.670 4.556 0.018 0.000 0.282 314 H C 1.663 176.968 175.328 -0.039 0.000 1.016 314 H CA 0.947 56.986 56.048 -0.015 0.000 1.270 314 H CB -0.161 29.588 29.762 -0.022 0.000 1.394 314 H HN 0.388 nan 8.280 nan 0.000 0.568 315 L N 0.408 121.669 121.223 0.063 0.000 2.162 315 L HA -0.030 4.321 4.340 0.018 0.000 0.205 315 L C 1.728 178.589 176.870 -0.015 0.000 1.086 315 L CA 1.293 56.112 54.840 -0.035 0.000 0.778 315 L CB 0.037 41.995 42.059 -0.169 0.000 0.928 315 L HN 0.057 nan 8.230 nan 0.000 0.446 316 K N -0.623 119.784 120.400 0.012 0.000 2.288 316 K HA -0.163 4.168 4.320 0.018 0.000 0.201 316 K C 1.880 178.484 176.600 0.007 0.000 1.048 316 K CA 1.005 57.298 56.287 0.010 0.000 0.956 316 K CB -0.035 32.475 32.500 0.017 0.000 0.746 316 K HN 0.187 nan 8.250 nan 0.000 0.461 317 K N 1.527 121.929 120.400 0.003 0.000 1.965 317 K HA -0.074 4.257 4.320 0.018 0.000 0.214 317 K C 2.189 178.788 176.600 -0.002 0.000 1.042 317 K CA 1.840 58.114 56.287 -0.022 0.000 0.950 317 K CB -0.353 32.091 32.500 -0.093 0.000 0.733 317 K HN -0.130 nan 8.250 nan 0.000 0.441 318 S N 0.275 115.980 115.700 0.007 0.000 2.399 318 S HA -0.277 4.204 4.470 0.018 0.000 0.235 318 S C 1.981 176.598 174.600 0.028 0.000 1.063 318 S CA 1.601 59.813 58.200 0.020 0.000 1.070 318 S CB -0.658 62.554 63.200 0.021 0.000 0.904 318 S HN 0.578 nan 8.310 nan 0.000 0.456 319 A N 0.581 123.414 122.820 0.022 0.000 2.015 319 A HA -0.100 4.231 4.320 0.018 0.000 0.219 319 A C 1.925 179.549 177.584 0.066 0.000 1.163 319 A CA 1.369 53.424 52.037 0.031 0.000 0.646 319 A CB -0.313 18.685 19.000 -0.002 0.000 0.806 319 A HN 0.422 nan 8.150 nan 0.000 0.448 320 D N -1.202 119.236 120.400 0.062 0.000 2.202 320 D HA -0.051 4.600 4.640 0.018 0.000 0.214 320 D C 1.960 178.326 176.300 0.110 0.000 0.967 320 D CA 1.514 55.574 54.000 0.099 0.000 0.871 320 D CB -0.156 40.682 40.800 0.063 0.000 1.020 320 D HN 0.281 nan 8.370 nan 0.000 0.474 321 T N 1.803 116.395 114.554 0.063 0.000 2.592 321 T HA -0.223 4.138 4.350 0.018 0.000 0.267 321 T C 1.957 176.690 174.700 0.055 0.000 1.060 321 T CA 1.038 63.165 62.100 0.045 0.000 1.167 321 T CB -0.438 68.446 68.868 0.025 0.000 0.863 321 T HN -0.002 nan 8.240 nan 0.000 0.431 322 L N -0.753 120.512 121.223 0.070 0.000 2.012 322 L HA -0.051 4.299 4.340 0.018 0.000 0.210 322 L C 2.007 178.939 176.870 0.103 0.000 1.073 322 L CA 1.722 56.608 54.840 0.076 0.000 0.748 322 L CB -0.752 41.356 42.059 0.082 0.000 0.891 322 L HN 0.485 nan 8.230 nan 0.000 0.431 323 W N -0.214 121.056 121.300 -0.050 0.000 2.519 323 W HA 0.043 4.713 4.660 0.017 0.000 0.266 323 W C 2.283 178.774 176.519 -0.047 0.000 1.253 323 W CA 1.248 58.552 57.345 -0.069 0.000 1.274 323 W CB -0.536 28.884 29.460 -0.068 0.000 1.114 323 W HN 0.206 nan 8.180 nan 0.000 0.596 324 G N 0.966 109.774 108.800 0.014 0.000 2.491 324 G HA2 -0.334 3.637 3.960 0.018 0.000 0.218 324 G HA3 -0.334 3.637 3.960 0.018 0.000 0.218 324 G C 1.484 176.275 174.900 -0.182 0.000 1.180 324 G CA 1.672 46.729 45.100 -0.072 0.000 0.774 324 G HN 0.294 nan 8.290 nan 0.000 0.562 325 I N 0.022 120.508 120.570 -0.139 0.000 2.113 325 I HA -0.223 3.958 4.170 0.018 0.000 0.238 325 I C 3.015 179.004 176.117 -0.214 0.000 1.070 325 I CA 1.489 62.707 61.300 -0.136 0.000 1.332 325 I CB -0.418 37.540 38.000 -0.070 0.000 1.044 325 I HN 0.194 nan 8.210 nan 0.000 0.402 326 Q N 0.375 120.011 119.800 -0.272 0.000 2.197 326 Q HA -0.262 4.089 4.340 0.018 0.000 0.207 326 Q C 2.184 177.908 176.000 -0.460 0.000 0.984 326 Q CA 1.467 57.077 55.803 -0.320 0.000 0.869 326 Q CB -0.061 28.430 28.738 -0.413 0.000 0.906 326 Q HN 0.252 nan 8.270 nan 0.000 0.426 327 K N 0.606 120.595 120.400 -0.686 0.000 2.296 327 K HA -0.122 4.208 4.320 0.018 0.000 0.200 327 K C 1.629 178.028 176.600 -0.335 0.000 1.048 327 K CA 0.625 56.564 56.287 -0.581 0.000 0.966 327 K CB 0.159 32.261 32.500 -0.664 0.000 0.754 327 K HN 0.200 nan 8.250 nan 0.000 0.466 328 E N 0.654 120.683 120.200 -0.284 0.000 2.265 328 E HA -0.148 4.213 4.350 0.018 0.000 0.196 328 E C 1.248 177.733 176.600 -0.190 0.000 0.996 328 E CA 0.447 56.732 56.400 -0.191 0.000 0.832 328 E CB 0.242 29.854 29.700 -0.145 0.000 0.756 328 E HN 0.067 nan 8.360 nan 0.000 0.491 329 L N 0.288 121.362 121.223 -0.249 0.000 2.226 329 L HA -0.025 4.326 4.340 0.018 0.000 0.218 329 L C 1.745 178.336 176.870 -0.464 0.000 1.162 329 L CA 1.326 55.958 54.840 -0.348 0.000 2.417 329 L CB -0.800 41.022 42.059 -0.395 0.000 2.139 329 L HN 0.148 nan 8.230 nan 0.000 1.037 330 Q N -2.289 117.061 119.800 -0.750 0.000 2.324 330 Q HA -0.269 4.082 4.340 0.018 0.000 0.200 330 Q C -0.912 174.764 176.000 -0.540 0.000 0.645 330 Q CA 0.807 56.267 55.803 -0.571 0.000 1.377 330 Q CB -0.534 28.072 28.738 -0.219 0.000 1.486 330 Q HN 0.298 nan 8.270 nan 0.000 0.796 331 F N 0.000 119.940 119.950 -0.016 0.000 2.286 331 F HA 0.000 4.538 4.527 0.018 0.000 0.279 331 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 331 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574