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 1hfb_1_G DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIPXXXXA GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVN 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.078 176.094 -0.026 0.000 1.182 23 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 23 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 24 R N 0.292 120.772 120.500 -0.034 0.000 2.509 24 R HA 0.412 4.752 4.340 -0.000 0.000 0.300 24 R C -0.382 175.871 176.300 -0.077 0.000 0.985 24 R CA -0.020 56.051 56.100 -0.048 0.000 1.092 24 R CB 0.977 31.253 30.300 -0.040 0.000 1.237 24 R HN 0.263 nan 8.270 nan 0.000 0.546 25 I N 2.279 122.795 120.570 -0.089 0.000 2.347 25 I HA 0.041 4.211 4.170 -0.000 0.000 0.283 25 I C 1.416 177.438 176.117 -0.158 0.000 1.058 25 I CA -0.373 60.830 61.300 -0.161 0.000 1.202 25 I CB 1.280 39.171 38.000 -0.182 0.000 1.386 25 I HN 0.005 nan 8.210 nan 0.000 0.475 26 L N 4.614 125.741 121.223 -0.160 0.000 2.079 26 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 26 L C 1.088 177.882 176.870 -0.127 0.000 1.081 26 L CA 1.400 56.166 54.840 -0.123 0.000 0.752 26 L CB -0.622 41.366 42.059 -0.118 0.000 0.896 26 L HN 0.797 nan 8.230 nan 0.000 0.433 27 G N -3.253 105.412 108.800 -0.225 0.000 2.320 27 G HA2 0.245 4.205 3.960 -0.000 0.000 0.297 27 G HA3 0.245 4.205 3.960 -0.000 0.000 0.297 27 G C -2.058 172.655 174.900 -0.311 0.000 1.344 27 G CA -0.753 44.239 45.100 -0.180 0.000 0.851 27 G HN -0.081 nan 8.290 nan 0.000 0.567 28 Y N -0.228 120.064 120.300 -0.013 0.000 2.570 28 Y HA 0.704 5.254 4.550 -0.000 0.000 0.345 28 Y C -0.307 175.591 175.900 -0.004 0.000 1.014 28 Y CA -0.747 57.346 58.100 -0.010 0.000 1.063 28 Y CB 2.645 41.102 38.460 -0.005 0.000 1.272 28 Y HN 0.392 nan 8.280 nan 0.000 0.477 29 D N 1.662 122.165 120.400 0.173 0.000 2.671 29 D HA 0.294 4.933 4.640 -0.000 0.000 0.232 29 D C -2.576 173.777 176.300 0.088 0.000 1.114 29 D CA -1.264 52.796 54.000 0.099 0.000 0.858 29 D CB 1.969 42.807 40.800 0.062 0.000 1.544 29 D HN 0.321 nan 8.370 nan 0.000 0.471 30 P HA 0.102 nan 4.420 nan 0.000 0.264 30 P C -0.800 176.533 177.300 0.055 0.000 1.183 30 P CA -0.344 62.786 63.100 0.051 0.000 0.763 30 P CB 0.797 32.520 31.700 0.039 0.000 0.807 31 L N 2.521 123.781 121.223 0.062 0.000 2.376 31 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 31 L C -0.397 176.536 176.870 0.105 0.000 0.987 31 L CA -0.824 54.063 54.840 0.079 0.000 0.828 31 L CB 1.669 43.785 42.059 0.094 0.000 1.249 31 L HN 0.563 nan 8.230 nan 0.000 0.409 32 A N 3.385 126.276 122.820 0.117 0.000 2.440 32 A HA 0.538 4.858 4.320 -0.000 0.000 0.251 32 A C 0.484 178.206 177.584 0.231 0.000 1.089 32 A CA 0.256 52.376 52.037 0.139 0.000 0.779 32 A CB -0.138 18.936 19.000 0.123 0.000 1.022 32 A HN 0.956 nan 8.150 nan 0.000 0.492 33 S N 2.784 118.562 115.700 0.130 0.000 2.589 33 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 33 S C -1.927 172.607 174.600 -0.111 0.000 1.342 33 S CA -0.584 57.635 58.200 0.032 0.000 1.005 33 S CB 0.270 63.477 63.200 0.013 0.000 0.909 33 S HN 0.464 nan 8.310 nan 0.000 0.555 34 P HA -0.074 nan 4.420 nan 0.000 0.214 34 P C 1.770 178.946 177.300 -0.208 0.000 1.163 34 P CA 2.035 64.706 63.100 -0.715 0.000 0.883 34 P CB -0.351 30.883 31.700 -0.778 0.000 0.788 35 A N -0.683 122.055 122.820 -0.136 0.000 1.927 35 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 35 A C 2.170 179.760 177.584 0.010 0.000 1.185 35 A CA 1.888 53.907 52.037 -0.029 0.000 0.639 35 A CB -1.762 17.273 19.000 0.058 0.000 0.820 35 A HN 0.175 nan 8.150 nan 0.000 0.451 36 L N -0.813 120.423 121.223 0.022 0.000 2.056 36 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 36 L C 2.255 179.156 176.870 0.053 0.000 1.078 36 L CA 1.541 56.406 54.840 0.042 0.000 0.749 36 L CB -0.397 41.693 42.059 0.052 0.000 0.901 36 L HN 0.438 nan 8.230 nan 0.000 0.433 37 L N -1.074 120.196 121.223 0.078 0.000 2.056 37 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 37 L C 2.476 179.388 176.870 0.069 0.000 1.078 37 L CA 1.271 56.171 54.840 0.099 0.000 0.749 37 L CB -0.204 41.972 42.059 0.196 0.000 0.901 37 L HN 0.431 nan 8.230 nan 0.000 0.433 38 Q N -1.211 118.618 119.800 0.050 0.000 2.364 38 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 38 Q C 2.041 178.062 176.000 0.036 0.000 0.977 38 Q CA 1.028 56.854 55.803 0.039 0.000 0.885 38 Q CB 0.123 28.872 28.738 0.019 0.000 0.941 38 Q HN 0.405 nan 8.270 nan 0.000 0.464 39 V N 0.851 120.785 119.914 0.034 0.000 2.379 39 V HA -0.246 3.874 4.120 -0.000 0.000 0.243 39 V C 2.236 178.348 176.094 0.031 0.000 1.035 39 V CA 1.934 64.252 62.300 0.030 0.000 1.035 39 V CB -0.381 31.459 31.823 0.028 0.000 0.673 39 V HN 0.473 nan 8.190 nan 0.000 0.457 40 Q N 0.174 119.995 119.800 0.035 0.000 2.123 40 Q HA -0.023 4.316 4.340 -0.000 0.000 0.199 40 Q C 0.899 176.919 176.000 0.034 0.000 0.966 40 Q CA 1.304 57.126 55.803 0.033 0.000 0.845 40 Q CB -0.053 28.705 28.738 0.034 0.000 0.907 40 Q HN 0.443 nan 8.270 nan 0.000 0.439 41 I N 3.183 123.777 120.570 0.040 0.000 2.802 41 I HA 0.349 4.519 4.170 -0.000 0.000 0.307 41 I C -2.365 173.779 176.117 0.045 0.000 1.232 41 I CA -2.510 58.814 61.300 0.041 0.000 1.060 41 I CB -0.130 37.895 38.000 0.043 0.000 1.866 41 I HN 0.092 nan 8.210 nan 0.000 0.568 42 P HA 0.130 nan 4.420 nan 0.000 0.269 42 P C -0.201 177.125 177.300 0.044 0.000 1.215 42 P CA -0.153 62.970 63.100 0.039 0.000 0.780 42 P CB 1.501 33.220 31.700 0.032 0.000 0.898 43 A N 2.328 125.176 122.820 0.046 0.000 2.301 43 A HA 0.487 4.806 4.320 -0.000 0.000 0.298 43 A C 0.804 178.412 177.584 0.039 0.000 1.185 43 A CA -0.317 51.749 52.037 0.049 0.000 0.830 43 A CB -0.372 18.662 19.000 0.056 0.000 1.112 43 A HN 0.630 nan 8.150 nan 0.000 0.508 44 T N 1.386 115.962 114.554 0.036 0.000 2.898 44 T HA 0.305 4.654 4.350 -0.000 0.000 0.301 44 T C -1.302 173.415 174.700 0.027 0.000 1.049 44 T CA -0.967 61.151 62.100 0.029 0.000 1.095 44 T CB 0.714 69.598 68.868 0.026 0.000 0.976 44 T HN 0.471 nan 8.240 nan 0.000 0.539 45 P HA -0.204 nan 4.420 nan 0.000 0.217 45 P C 1.604 178.916 177.300 0.020 0.000 1.148 45 P CA 1.801 64.913 63.100 0.021 0.000 0.828 45 P CB -0.373 31.338 31.700 0.018 0.000 0.783 46 T N -3.865 110.700 114.554 0.019 0.000 2.942 46 T HA 0.018 4.368 4.350 -0.000 0.000 0.265 46 T C 2.115 176.826 174.700 0.017 0.000 1.062 46 T CA 1.041 63.151 62.100 0.016 0.000 1.139 46 T CB -1.103 67.773 68.868 0.014 0.000 0.883 46 T HN -0.020 nan 8.240 nan 0.000 0.468 47 S N 1.688 117.401 115.700 0.022 0.000 2.359 47 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 47 S C 1.969 176.583 174.600 0.024 0.000 1.035 47 S CA 1.022 59.236 58.200 0.024 0.000 1.018 47 S CB -0.461 62.761 63.200 0.036 0.000 0.876 47 S HN 0.293 nan 8.310 nan 0.000 0.448 48 L N 1.591 122.832 121.223 0.030 0.000 2.093 48 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 48 L C 2.552 179.439 176.870 0.029 0.000 1.085 48 L CA 1.608 56.468 54.840 0.033 0.000 0.755 48 L CB -1.573 40.507 42.059 0.034 0.000 0.904 48 L HN 0.476 nan 8.230 nan 0.000 0.435 49 E N -0.151 120.063 120.200 0.023 0.000 2.077 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 49 E C 1.904 178.515 176.600 0.018 0.000 0.989 49 E CA 1.947 58.359 56.400 0.021 0.000 0.800 49 E CB 0.176 29.886 29.700 0.017 0.000 0.746 49 E HN 0.386 nan 8.360 nan 0.000 0.452 50 T N 0.900 115.462 114.554 0.012 0.000 2.652 50 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 50 T C 1.912 176.614 174.700 0.002 0.000 1.039 50 T CA 1.649 63.752 62.100 0.004 0.000 1.153 50 T CB -0.451 68.415 68.868 -0.002 0.000 0.863 50 T HN 0.390 nan 8.240 nan 0.000 0.428 51 A N 1.528 124.351 122.820 0.004 0.000 1.883 51 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 51 A C 2.270 179.873 177.584 0.031 0.000 1.186 51 A CA 1.943 53.983 52.037 0.004 0.000 0.624 51 A CB -0.523 18.486 19.000 0.017 0.000 0.822 51 A HN 0.306 nan 8.150 nan 0.000 0.444 52 K N -0.481 119.943 120.400 0.040 0.000 2.032 52 K HA -0.108 4.211 4.320 -0.000 0.000 0.209 52 K C 2.301 178.927 176.600 0.044 0.000 1.048 52 K CA 1.576 57.894 56.287 0.051 0.000 0.927 52 K CB -0.322 32.205 32.500 0.044 0.000 0.712 52 K HN 0.460 nan 8.250 nan 0.000 0.441 53 R N -0.084 120.433 120.500 0.029 0.000 2.070 53 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 53 R C 2.153 178.464 176.300 0.020 0.000 1.137 53 R CA 1.920 58.033 56.100 0.021 0.000 0.945 53 R CB -0.866 29.442 30.300 0.013 0.000 0.845 53 R HN 0.361 nan 8.270 nan 0.000 0.430 54 G N 1.106 109.915 108.800 0.015 0.000 2.513 54 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 54 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 54 G C 1.570 176.491 174.900 0.035 0.000 1.160 54 G CA 1.046 46.153 45.100 0.012 0.000 0.767 54 G HN 0.387 nan 8.290 nan 0.000 0.571 55 R N -0.350 120.188 120.500 0.062 0.000 2.073 55 R HA 0.036 4.376 4.340 -0.000 0.000 0.234 55 R C 2.671 179.011 176.300 0.067 0.000 1.134 55 R CA 1.046 57.209 56.100 0.105 0.000 0.952 55 R CB -0.425 29.966 30.300 0.153 0.000 0.850 55 R HN 0.250 nan 8.270 nan 0.000 0.433 56 R N 1.556 122.086 120.500 0.049 0.000 2.096 56 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 56 R C 1.764 178.063 176.300 -0.002 0.000 1.139 56 R CA 1.954 58.070 56.100 0.027 0.000 0.952 56 R CB -0.072 30.243 30.300 0.026 0.000 0.854 56 R HN 0.346 nan 8.270 nan 0.000 0.436 57 E N -0.491 119.707 120.200 -0.003 0.000 2.106 57 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 57 E C 1.916 178.490 176.600 -0.043 0.000 0.984 57 E CA 1.024 57.411 56.400 -0.022 0.000 0.806 57 E CB -0.063 29.626 29.700 -0.019 0.000 0.750 57 E HN 0.461 nan 8.360 nan 0.000 0.458 58 A N 1.033 123.836 122.820 -0.028 0.000 1.930 58 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 58 A C 2.132 179.663 177.584 -0.088 0.000 1.175 58 A CA 0.933 52.944 52.037 -0.043 0.000 0.627 58 A CB -0.476 18.552 19.000 0.046 0.000 0.815 58 A HN 0.130 nan 8.150 nan 0.000 0.443 59 I N -0.095 120.413 120.570 -0.104 0.000 2.252 59 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 59 I C 1.832 177.839 176.117 -0.184 0.000 1.102 59 I CA 1.386 62.534 61.300 -0.252 0.000 1.385 59 I CB -0.469 37.346 38.000 -0.308 0.000 1.064 59 I HN 0.237 nan 8.210 nan 0.000 0.414 60 D N 1.109 121.446 120.400 -0.105 0.000 2.097 60 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 60 D C 2.254 178.508 176.300 -0.077 0.000 0.989 60 D CA 1.442 55.399 54.000 -0.071 0.000 0.827 60 D CB -0.226 40.548 40.800 -0.044 0.000 0.966 60 D HN 0.338 nan 8.370 nan 0.000 0.456 61 I N 1.336 121.851 120.570 -0.092 0.000 2.179 61 I HA -0.207 3.962 4.170 -0.000 0.000 0.242 61 I C 2.556 178.598 176.117 -0.126 0.000 1.088 61 I CA 0.859 62.097 61.300 -0.102 0.000 1.357 61 I CB -0.363 37.565 38.000 -0.119 0.000 1.051 61 I HN 0.027 nan 8.210 nan 0.000 0.409 62 I N -0.856 119.611 120.570 -0.171 0.000 2.676 62 I HA -0.149 4.021 4.170 -0.000 0.000 0.259 62 I C 2.256 178.319 176.117 -0.090 0.000 1.194 62 I CA 1.628 62.814 61.300 -0.191 0.000 1.473 62 I CB -0.787 37.033 38.000 -0.300 0.000 1.096 62 I HN 0.225 nan 8.210 nan 0.000 0.443 63 T N -2.373 112.138 114.554 -0.073 0.000 3.081 63 T HA 0.444 4.794 4.350 -0.000 0.000 0.250 63 T C 1.545 176.238 174.700 -0.012 0.000 1.100 63 T CA 0.435 62.524 62.100 -0.019 0.000 1.038 63 T CB 0.419 69.281 68.868 -0.010 0.000 0.962 63 T HN 0.698 nan 8.240 nan 0.000 0.516 64 G N 1.323 110.105 108.800 -0.030 0.000 2.179 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 64 G C 0.834 175.724 174.900 -0.017 0.000 0.990 64 G CA 0.291 45.379 45.100 -0.019 0.000 0.646 64 G HN 0.510 nan 8.290 nan 0.000 0.517 65 K N -0.145 120.242 120.400 -0.022 0.000 1.984 65 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 65 K C 0.892 177.480 176.600 -0.020 0.000 1.046 65 K CA 1.146 57.423 56.287 -0.016 0.000 0.934 65 K CB -0.057 32.434 32.500 -0.016 0.000 0.717 65 K HN 0.357 nan 8.250 nan 0.000 0.438 66 D N 0.877 121.259 120.400 -0.030 0.000 2.210 66 D HA -0.033 4.606 4.640 -0.000 0.000 0.249 66 D C -0.088 176.192 176.300 -0.033 0.000 1.062 66 D CA -0.341 53.641 54.000 -0.030 0.000 0.891 66 D CB 1.183 41.962 40.800 -0.036 0.000 1.186 66 D HN 0.157 nan 8.370 nan 0.000 0.432 67 D N 2.438 122.823 120.400 -0.026 0.000 2.328 67 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 67 D C 0.478 176.760 176.300 -0.029 0.000 1.072 67 D CA -0.146 53.839 54.000 -0.025 0.000 0.850 67 D CB 0.270 41.060 40.800 -0.017 0.000 0.922 67 D HN 0.196 nan 8.370 nan 0.000 0.516 68 R N -0.262 120.217 120.500 -0.035 0.000 2.668 68 R HA 0.539 4.879 4.340 -0.000 0.000 0.268 68 R C -0.366 175.903 176.300 -0.052 0.000 1.232 68 R CA -0.685 55.392 56.100 -0.038 0.000 1.166 68 R CB 1.041 31.319 30.300 -0.037 0.000 1.179 68 R HN -0.110 nan 8.270 nan 0.000 0.606 69 V N 1.766 121.647 119.914 -0.055 0.000 2.495 69 V HA 0.203 4.323 4.120 -0.000 0.000 0.298 69 V C -0.725 175.312 176.094 -0.095 0.000 1.031 69 V CA -0.836 61.420 62.300 -0.074 0.000 0.871 69 V CB 1.732 33.522 31.823 -0.055 0.000 0.988 69 V HN 0.390 nan 8.190 nan 0.000 0.432 70 L N 6.829 127.970 121.223 -0.136 0.000 2.319 70 L HA 0.549 4.888 4.340 -0.000 0.000 0.280 70 L C -0.414 176.348 176.870 -0.180 0.000 1.099 70 L CA 0.515 55.257 54.840 -0.162 0.000 0.828 70 L CB 1.229 43.157 42.059 -0.218 0.000 1.150 70 L HN 0.443 nan 8.230 nan 0.000 0.442 71 V N 6.902 126.724 119.914 -0.155 0.000 2.378 71 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 71 V C -0.186 175.810 176.094 -0.164 0.000 1.016 71 V CA -0.604 61.602 62.300 -0.156 0.000 0.840 71 V CB 1.499 33.264 31.823 -0.097 0.000 0.994 71 V HN 0.499 nan 8.190 nan 0.000 0.431 72 I N 5.985 126.427 120.570 -0.214 0.000 2.307 72 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 72 I C -0.218 175.839 176.117 -0.100 0.000 1.021 72 I CA -0.361 60.825 61.300 -0.189 0.000 1.224 72 I CB 1.253 39.057 38.000 -0.327 0.000 1.376 72 I HN 0.386 nan 8.210 nan 0.000 0.470 73 V N 5.885 125.784 119.914 -0.024 0.000 2.733 73 V HA 1.006 5.126 4.120 -0.000 0.000 0.306 73 V C -0.310 175.834 176.094 0.084 0.000 1.084 73 V CA 0.198 62.513 62.300 0.025 0.000 0.905 73 V CB 1.755 33.617 31.823 0.064 0.000 1.010 73 V HN 1.005 nan 8.190 nan 0.000 0.424 74 G N 5.515 114.323 108.800 0.013 0.000 2.315 74 G HA2 0.438 4.398 3.960 -0.000 0.000 0.294 74 G HA3 0.438 4.398 3.960 -0.000 0.000 0.294 74 G C -3.557 171.206 174.900 -0.229 0.000 1.300 74 G CA -0.599 44.414 45.100 -0.145 0.000 0.843 74 G HN 0.658 nan 8.290 nan 0.000 0.527 75 P HA 0.136 nan 4.420 nan 0.000 0.270 75 P C 1.205 178.389 177.300 -0.193 0.000 1.221 75 P CA -0.017 62.935 63.100 -0.247 0.000 0.788 75 P CB 0.731 32.269 31.700 -0.269 0.000 0.904 76 C N 0.933 120.156 119.300 -0.128 0.000 2.453 76 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 76 C C 0.924 175.889 174.990 -0.042 0.000 1.262 76 C CA 1.717 60.673 59.018 -0.103 0.000 1.718 76 C CB -1.393 26.337 27.740 -0.017 0.000 2.031 76 C HN 0.744 nan 8.230 nan 0.000 0.480 77 S N -0.803 114.933 115.700 0.060 0.000 2.550 77 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 77 S C -1.256 173.433 174.600 0.149 0.000 1.145 77 S CA -0.723 57.584 58.200 0.178 0.000 0.852 77 S CB 1.063 64.447 63.200 0.307 0.000 1.119 77 S HN 0.156 nan 8.310 nan 0.000 0.465 78 I N 2.495 123.155 120.570 0.150 0.000 2.437 78 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 78 I C 0.620 176.856 176.117 0.198 0.000 0.984 78 I CA -0.230 61.089 61.300 0.031 0.000 1.214 78 I CB 1.457 39.478 38.000 0.036 0.000 1.365 78 I HN 1.067 nan 8.210 nan 0.000 0.469 79 H N 0.445 119.594 119.070 0.131 0.000 3.854 79 H HA 0.363 4.919 4.556 -0.000 0.000 0.264 79 H C -0.687 174.644 175.328 0.004 0.000 1.170 79 H CA -0.433 55.698 56.048 0.138 0.000 1.167 79 H CB 0.197 29.963 29.762 0.007 0.000 1.558 79 H HN 0.343 nan 8.280 nan 0.000 0.751 80 D N 1.078 121.317 120.400 -0.269 0.000 2.505 80 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 80 D C 0.398 176.613 176.300 -0.142 0.000 1.164 80 D CA -0.487 53.407 54.000 -0.177 0.000 0.870 80 D CB 1.797 42.404 40.800 -0.323 0.000 1.160 80 D HN 0.137 nan 8.370 nan 0.000 0.549 81 L N 3.425 124.619 121.223 -0.049 0.000 2.179 81 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 81 L C 2.040 178.900 176.870 -0.017 0.000 1.096 81 L CA 1.206 56.034 54.840 -0.020 0.000 0.779 81 L CB -0.180 41.888 42.059 0.014 0.000 0.922 81 L HN 0.371 nan 8.230 nan 0.000 0.443 82 E N -0.041 120.154 120.200 -0.009 0.000 2.047 82 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 82 E C 2.370 178.985 176.600 0.025 0.000 0.987 82 E CA 1.357 57.779 56.400 0.036 0.000 0.799 82 E CB -0.589 29.167 29.700 0.094 0.000 0.752 82 E HN 0.397 nan 8.360 nan 0.000 0.449 83 A N 1.056 123.808 122.820 -0.113 0.000 1.933 83 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 83 A C 2.369 179.889 177.584 -0.107 0.000 1.175 83 A CA 1.953 53.843 52.037 -0.245 0.000 0.628 83 A CB -0.895 17.700 19.000 -0.676 0.000 0.814 83 A HN 0.277 nan 8.150 nan 0.000 0.444 84 A N -1.146 121.603 122.820 -0.118 0.000 1.902 84 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 84 A C 2.149 179.738 177.584 0.009 0.000 1.181 84 A CA 2.121 54.112 52.037 -0.076 0.000 0.623 84 A CB -0.482 18.475 19.000 -0.070 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 Q N -0.248 119.559 119.800 0.012 0.000 2.167 85 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 85 Q C 1.925 177.935 176.000 0.016 0.000 0.970 85 Q CA 1.921 57.738 55.803 0.023 0.000 0.855 85 Q CB -0.276 28.475 28.738 0.022 0.000 0.911 85 Q HN 0.788 nan 8.270 nan 0.000 0.438 86 E N -1.412 118.805 120.200 0.029 0.000 2.072 86 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 86 E C 1.630 178.180 176.600 -0.085 0.000 0.985 86 E CA 0.937 57.334 56.400 -0.005 0.000 0.801 86 E CB -0.231 29.512 29.700 0.070 0.000 0.750 86 E HN 0.501 nan 8.360 nan 0.000 0.452 87 Y N 0.809 121.001 120.300 -0.180 0.000 2.181 87 Y HA -0.122 4.427 4.550 -0.000 0.000 0.288 87 Y C 2.001 177.738 175.900 -0.272 0.000 1.146 87 Y CA 1.543 59.474 58.100 -0.281 0.000 1.164 87 Y CB -0.555 37.802 38.460 -0.171 0.000 0.982 87 Y HN 0.113 nan 8.280 nan 0.000 0.515 88 A N -0.075 122.831 122.820 0.144 0.000 1.972 88 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 88 A C 2.089 179.634 177.584 -0.065 0.000 1.169 88 A CA 1.637 53.724 52.037 0.085 0.000 0.635 88 A CB -1.025 18.014 19.000 0.065 0.000 0.810 88 A HN 0.455 nan 8.150 nan 0.000 0.446 89 L N -0.050 121.105 121.223 -0.113 0.000 1.989 89 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 89 L C 2.675 179.417 176.870 -0.214 0.000 1.071 89 L CA 2.028 56.788 54.840 -0.134 0.000 0.749 89 L CB -0.944 41.040 42.059 -0.125 0.000 0.890 89 L HN 0.388 nan 8.230 nan 0.000 0.431 90 R N -1.201 119.031 120.500 -0.447 0.000 2.073 90 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 90 R C 2.120 178.212 176.300 -0.345 0.000 1.134 90 R CA 1.324 57.046 56.100 -0.630 0.000 0.952 90 R CB -0.841 28.456 30.300 -1.671 0.000 0.850 90 R HN 0.201 nan 8.270 nan 0.000 0.433 91 L N 1.696 122.671 121.223 -0.414 0.000 2.131 91 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 91 L C 2.177 179.087 176.870 0.066 0.000 1.092 91 L CA 1.814 56.684 54.840 0.051 0.000 0.759 91 L CB -0.389 41.711 42.059 0.068 0.000 0.903 91 L HN -0.069 nan 8.230 nan 0.000 0.435 92 K N 0.462 120.860 120.400 -0.003 0.000 2.057 92 K HA -0.196 4.123 4.320 -0.000 0.000 0.206 92 K C 2.007 178.618 176.600 0.019 0.000 1.050 92 K CA 1.981 58.274 56.287 0.010 0.000 0.935 92 K CB -0.183 32.312 32.500 -0.008 0.000 0.715 92 K HN 0.493 nan 8.250 nan 0.000 0.439 93 K N 0.840 121.248 120.400 0.014 0.000 2.031 93 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 93 K C 1.972 178.606 176.600 0.057 0.000 1.049 93 K CA 1.328 57.632 56.287 0.027 0.000 0.939 93 K CB -1.012 31.499 32.500 0.019 0.000 0.717 93 K HN 0.126 nan 8.250 nan 0.000 0.438 94 L N 1.121 122.409 121.223 0.108 0.000 2.127 94 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 94 L C 2.094 179.003 176.870 0.065 0.000 1.089 94 L CA 1.971 56.879 54.840 0.114 0.000 0.757 94 L CB -0.900 41.282 42.059 0.206 0.000 0.899 94 L HN 0.528 nan 8.230 nan 0.000 0.434 95 S N -0.061 115.678 115.700 0.064 0.000 2.353 95 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 95 S C 1.544 176.157 174.600 0.021 0.000 1.035 95 S CA 1.597 59.819 58.200 0.038 0.000 1.025 95 S CB -0.139 63.082 63.200 0.035 0.000 0.902 95 S HN 0.537 nan 8.310 nan 0.000 0.440 96 D N 0.955 121.367 120.400 0.021 0.000 2.106 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 96 D C 1.943 178.249 176.300 0.010 0.000 0.997 96 D CA 1.357 55.365 54.000 0.013 0.000 0.834 96 D CB -0.669 40.138 40.800 0.012 0.000 0.956 96 D HN 0.622 nan 8.370 nan 0.000 0.448 97 E N 0.496 120.705 120.200 0.014 0.000 2.035 97 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 97 E C 2.021 178.622 176.600 0.003 0.000 1.025 97 E CA 1.025 57.430 56.400 0.009 0.000 0.835 97 E CB -0.119 29.588 29.700 0.012 0.000 0.764 97 E HN 0.245 nan 8.360 nan 0.000 0.457 98 L N 1.081 122.305 121.223 0.001 0.000 2.627 98 L HA 0.060 4.400 4.340 -0.000 0.000 0.233 98 L C 2.189 179.055 176.870 -0.006 0.000 1.144 98 L CA 0.339 55.175 54.840 -0.006 0.000 0.892 98 L CB -0.508 41.544 42.059 -0.011 0.000 1.039 98 L HN 0.143 nan 8.230 nan 0.000 0.442 99 K N 1.199 121.597 120.400 -0.003 0.000 2.362 99 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 99 K C 1.732 178.326 176.600 -0.009 0.000 1.045 99 K CA 1.561 57.845 56.287 -0.005 0.000 0.936 99 K CB -0.411 32.089 32.500 -0.001 0.000 0.747 99 K HN 0.255 nan 8.250 nan 0.000 0.467 100 G N 0.168 108.963 108.800 -0.008 0.000 2.880 100 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.209 100 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.209 100 G C 0.673 175.565 174.900 -0.013 0.000 1.157 100 G CA 0.343 45.438 45.100 -0.010 0.000 0.779 100 G HN 0.349 nan 8.290 nan 0.000 0.539 101 D N -0.567 119.824 120.400 -0.015 0.000 2.482 101 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 101 D C 0.622 176.908 176.300 -0.023 0.000 1.073 101 D CA 0.204 54.194 54.000 -0.017 0.000 0.892 101 D CB 1.013 41.804 40.800 -0.015 0.000 1.202 101 D HN 0.202 nan 8.370 nan 0.000 0.496 102 L N 0.315 121.524 121.223 -0.024 0.000 2.370 102 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 102 L C -0.247 176.603 176.870 -0.033 0.000 1.002 102 L CA -0.735 54.085 54.840 -0.033 0.000 0.818 102 L CB 2.638 44.679 42.059 -0.031 0.000 1.325 102 L HN -0.257 nan 8.230 nan 0.000 0.418 103 S N 2.481 118.152 115.700 -0.048 0.000 2.438 103 S HA 0.650 5.120 4.470 -0.000 0.000 0.316 103 S C -0.567 174.001 174.600 -0.053 0.000 1.084 103 S CA -0.447 57.726 58.200 -0.046 0.000 1.107 103 S CB 0.229 63.396 63.200 -0.056 0.000 0.981 103 S HN 0.421 nan 8.310 nan 0.000 0.466 104 I N 5.920 126.471 120.570 -0.032 0.000 2.354 104 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 104 I C -0.460 175.644 176.117 -0.023 0.000 0.989 104 I CA -0.537 60.748 61.300 -0.025 0.000 1.188 104 I CB 1.455 39.461 38.000 0.009 0.000 1.342 104 I HN 0.504 nan 8.210 nan 0.000 0.457 105 I N 6.529 127.075 120.570 -0.039 0.000 2.436 105 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 105 I C -0.159 175.955 176.117 -0.005 0.000 1.010 105 I CA -0.578 60.702 61.300 -0.035 0.000 1.098 105 I CB 2.006 39.967 38.000 -0.067 0.000 1.266 105 I HN 0.568 nan 8.210 nan 0.000 0.434 106 M N 5.832 125.441 119.600 0.014 0.000 2.233 106 M HA 0.329 4.809 4.480 -0.000 0.000 0.350 106 M C -0.118 176.206 176.300 0.041 0.000 1.176 106 M CA -0.132 55.196 55.300 0.047 0.000 1.150 106 M CB 0.627 33.261 32.600 0.058 0.000 1.530 106 M HN 0.495 nan 8.290 nan 0.000 0.459 107 R N 3.334 123.867 120.500 0.054 0.000 2.316 107 R HA 0.383 4.723 4.340 -0.000 0.000 0.314 107 R C -0.717 175.664 176.300 0.136 0.000 1.069 107 R CA -0.052 56.137 56.100 0.148 0.000 0.959 107 R CB 0.568 30.843 30.300 -0.040 0.000 0.987 107 R HN 0.739 nan 8.270 nan 0.000 0.446 108 A N 4.753 127.730 122.820 0.261 0.000 3.258 108 A HA 0.229 4.549 4.320 -0.000 0.000 0.318 108 A C -1.238 176.564 177.584 0.363 0.000 0.990 108 A CA -0.579 51.578 52.037 0.199 0.000 0.885 108 A CB 0.285 19.284 19.000 -0.002 0.000 1.090 108 A HN 0.580 nan 8.150 nan 0.000 0.479 109 Y N 0.931 121.275 120.300 0.075 0.000 2.436 109 Y HA 0.284 4.834 4.550 -0.000 0.000 0.336 109 Y C 0.978 176.908 175.900 0.049 0.000 1.049 109 Y CA -0.413 57.731 58.100 0.074 0.000 1.294 109 Y CB 0.884 39.372 38.460 0.046 0.000 1.179 109 Y HN 0.436 nan 8.280 nan 0.000 0.520 110 L N 1.594 122.860 121.223 0.071 0.000 2.500 110 L HA 0.186 4.525 4.340 -0.000 0.000 0.219 110 L C 0.298 177.073 176.870 -0.158 0.000 1.057 110 L CA 0.472 55.281 54.840 -0.052 0.000 0.854 110 L CB -0.151 41.838 42.059 -0.117 0.000 1.078 110 L HN 0.512 nan 8.230 nan 0.000 0.480 111 E N 0.830 120.958 120.200 -0.120 0.000 2.145 111 E HA 0.381 4.731 4.350 -0.000 0.000 0.270 111 E C -0.580 175.977 176.600 -0.072 0.000 0.906 111 E CA -0.521 55.795 56.400 -0.141 0.000 0.761 111 E CB 1.489 31.122 29.700 -0.112 0.000 1.116 111 E HN -0.094 nan 8.360 nan 0.000 0.408 112 K N 3.730 124.064 120.400 -0.111 0.000 2.413 112 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 112 K C -2.530 174.055 176.600 -0.026 0.000 0.946 112 K CA -2.051 54.222 56.287 -0.024 0.000 0.823 112 K CB 2.166 34.658 32.500 -0.013 0.000 1.109 112 K HN 0.394 nan 8.250 nan 0.000 0.427 113 P HA 0.265 nan 4.420 nan 0.000 0.287 113 P C -0.561 176.748 177.300 0.015 0.000 1.281 113 P CA -0.583 62.513 63.100 -0.006 0.000 0.781 113 P CB 0.905 32.592 31.700 -0.022 0.000 0.903 114 R N 1.822 122.332 120.500 0.018 0.000 2.540 114 R HA 0.284 4.623 4.340 -0.000 0.000 0.287 114 R C 1.643 177.959 176.300 0.027 0.000 0.980 114 R CA -0.410 55.711 56.100 0.034 0.000 0.966 114 R CB 0.297 30.625 30.300 0.046 0.000 1.106 114 R HN 0.489 nan 8.270 nan 0.000 0.480 115 T N -1.905 112.669 114.554 0.033 0.000 2.803 115 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 115 T C 1.294 176.008 174.700 0.023 0.000 1.052 115 T CA 2.155 64.271 62.100 0.027 0.000 1.136 115 T CB -0.061 68.826 68.868 0.033 0.000 0.864 115 T HN 0.741 nan 8.240 nan 0.000 0.467 116 T N -1.132 113.439 114.554 0.028 0.000 3.631 116 T HA 0.434 4.784 4.350 -0.000 0.000 0.264 116 T C 0.223 174.942 174.700 0.031 0.000 0.974 116 T CA 0.195 62.310 62.100 0.025 0.000 1.143 116 T CB 0.165 69.048 68.868 0.025 0.000 1.149 116 T HN 0.656 nan 8.240 nan 0.000 0.410 117 V N -1.070 118.870 119.914 0.042 0.000 3.159 117 V HA 0.977 5.097 4.120 -0.000 0.000 0.308 117 V C -0.138 176.001 176.094 0.075 0.000 1.190 117 V CA -0.138 62.196 62.300 0.056 0.000 1.037 117 V CB 1.137 32.994 31.823 0.056 0.000 1.060 117 V HN 1.539 nan 8.190 nan 0.000 0.437 118 G N -0.282 108.580 108.800 0.102 0.000 2.369 118 G HA2 0.271 4.230 3.960 -0.000 0.000 0.293 118 G HA3 0.271 4.230 3.960 -0.000 0.000 0.293 118 G C -1.940 173.076 174.900 0.194 0.000 1.301 118 G CA -0.331 44.852 45.100 0.138 0.000 0.913 118 G HN 1.902 nan 8.290 nan 0.000 0.540 119 W N 2.106 123.413 121.300 0.012 0.000 2.397 119 W HA 0.494 5.154 4.660 -0.000 0.000 0.327 119 W C 1.367 177.900 176.519 0.023 0.000 1.421 119 W CA 0.015 57.357 57.345 -0.005 0.000 1.288 119 W CB 0.666 30.101 29.460 -0.041 0.000 1.312 119 W HN 0.522 nan 8.180 nan 0.000 0.559 120 K N 4.471 124.668 120.400 -0.338 0.000 2.365 120 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 120 K C 0.948 177.106 176.600 -0.738 0.000 1.042 120 K CA 0.869 56.932 56.287 -0.375 0.000 0.987 120 K CB 0.084 32.475 32.500 -0.183 0.000 0.779 120 K HN 0.726 nan 8.250 nan 0.000 0.484 121 G N 0.388 108.183 108.800 -1.676 0.000 2.325 121 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.285 121 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.285 121 G C -0.194 173.994 174.900 -1.186 0.000 1.303 121 G CA -0.583 43.441 45.100 -1.793 0.000 0.970 121 G HN -0.012 nan 8.290 nan 0.000 0.490 122 L N 0.469 121.422 121.223 -0.450 0.000 2.046 122 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 122 L C 2.768 179.601 176.870 -0.061 0.000 1.077 122 L CA 2.402 57.249 54.840 0.012 0.000 0.747 122 L CB -0.712 41.378 42.059 0.051 0.000 0.896 122 L HN 0.618 nan 8.230 nan 0.000 0.432 123 I N -0.504 119.970 120.570 -0.161 0.000 2.163 123 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 123 I C 2.363 178.413 176.117 -0.112 0.000 1.081 123 I CA 1.659 62.868 61.300 -0.152 0.000 1.353 123 I CB -0.606 37.279 38.000 -0.191 0.000 1.054 123 I HN 0.423 nan 8.210 nan 0.000 0.407 124 N N 0.200 118.816 118.700 -0.141 0.000 2.289 124 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 124 N C 0.010 175.535 175.510 0.025 0.000 1.016 124 N CA 1.388 54.409 53.050 -0.049 0.000 0.872 124 N CB 0.207 38.646 38.487 -0.080 0.000 0.973 124 N HN 0.257 nan 8.380 nan 0.000 0.433 125 D N -1.214 119.178 120.400 -0.012 0.000 2.934 125 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 125 D C -1.933 174.506 176.300 0.233 0.000 1.293 125 D CA -1.103 52.929 54.000 0.053 0.000 0.812 125 D CB 0.986 41.775 40.800 -0.019 0.000 1.439 125 D HN 0.033 nan 8.370 nan 0.000 0.555 126 P HA -0.141 nan 4.420 nan 0.000 0.216 126 P C 0.591 177.954 177.300 0.104 0.000 1.153 126 P CA 1.040 64.224 63.100 0.140 0.000 0.858 126 P CB 0.471 32.206 31.700 0.057 0.000 0.789 127 D N -0.307 120.115 120.400 0.037 0.000 2.363 127 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 127 D C 1.277 177.532 176.300 -0.076 0.000 1.020 127 D CA 0.569 54.557 54.000 -0.019 0.000 0.892 127 D CB -0.204 40.578 40.800 -0.030 0.000 0.900 127 D HN 0.079 nan 8.370 nan 0.000 0.531 128 V N -0.840 119.045 119.914 -0.048 0.000 2.401 128 V HA -0.448 3.672 4.120 -0.000 0.000 0.121 128 V C 1.048 176.990 176.094 -0.253 0.000 0.460 128 V CA 1.970 64.133 62.300 -0.228 0.000 1.293 128 V CB -2.733 28.736 31.823 -0.589 0.000 1.519 128 V HN 0.247 nan 8.190 nan 0.000 0.976 129 N N -0.434 118.157 118.700 -0.181 0.000 2.244 129 N HA 0.167 4.907 4.740 -0.000 0.000 0.189 129 N C 1.038 176.431 175.510 -0.194 0.000 1.047 129 N CA 1.111 54.064 53.050 -0.161 0.000 0.870 129 N CB -0.230 38.192 38.487 -0.108 0.000 1.041 129 N HN 0.566 nan 8.380 nan 0.000 0.448 130 N N -2.151 116.390 118.700 -0.266 0.000 3.514 130 N HA -0.038 4.702 4.740 -0.000 0.000 0.141 130 N C -0.328 175.028 175.510 -0.257 0.000 1.024 130 N CA 0.743 53.529 53.050 -0.439 0.000 2.902 130 N CB -0.527 37.909 38.487 -0.085 0.000 1.202 130 N HN 0.493 nan 8.380 nan 0.000 0.789 131 T N -2.653 111.787 114.554 -0.190 0.000 3.067 131 T HA 0.121 4.470 4.350 -0.000 0.000 0.257 131 T C 0.876 175.688 174.700 0.186 0.000 1.105 131 T CA 0.271 62.395 62.100 0.041 0.000 1.104 131 T CB -0.477 68.398 68.868 0.012 0.000 0.925 131 T HN 0.165 nan 8.240 nan 0.000 0.498 132 F N 1.442 121.415 119.950 0.038 0.000 3.079 132 F HA -0.171 4.356 4.527 -0.000 0.000 0.274 132 F C 0.569 176.371 175.800 0.005 0.000 0.940 132 F CA 0.026 58.040 58.000 0.023 0.000 0.932 132 F CB -2.556 36.448 39.000 0.008 0.000 0.891 132 F HN 0.278 nan 8.300 nan 0.000 0.722 133 N N 2.033 120.801 118.700 0.114 0.000 2.454 133 N HA 0.098 4.837 4.740 -0.000 0.000 0.285 133 N C 1.192 176.724 175.510 0.038 0.000 1.233 133 N CA 0.264 53.355 53.050 0.069 0.000 1.036 133 N CB -0.004 38.507 38.487 0.039 0.000 1.423 133 N HN 0.502 nan 8.380 nan 0.000 0.495 134 I N 1.441 122.032 120.570 0.035 0.000 2.394 134 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 134 I C 1.827 177.899 176.117 -0.075 0.000 1.136 134 I CA 0.490 61.775 61.300 -0.025 0.000 1.425 134 I CB -0.096 37.885 38.000 -0.031 0.000 1.079 134 I HN 0.435 nan 8.210 nan 0.000 0.425 135 N N 1.173 119.846 118.700 -0.045 0.000 2.120 135 N HA -0.217 4.522 4.740 -0.000 0.000 0.188 135 N C 1.854 177.334 175.510 -0.050 0.000 1.024 135 N CA 1.305 54.323 53.050 -0.053 0.000 0.852 135 N CB -0.164 38.317 38.487 -0.009 0.000 1.003 135 N HN 0.391 nan 8.380 nan 0.000 0.424 136 K N 0.574 120.959 120.400 -0.026 0.000 2.062 136 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 136 K C 2.010 178.588 176.600 -0.036 0.000 1.051 136 K CA 1.160 57.435 56.287 -0.019 0.000 0.941 136 K CB -0.277 32.223 32.500 -0.000 0.000 0.719 136 K HN 0.090 nan 8.250 nan 0.000 0.440 137 G N 1.478 110.252 108.800 -0.043 0.000 2.442 137 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 137 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 137 G C 1.458 176.287 174.900 -0.118 0.000 1.141 137 G CA 0.666 45.730 45.100 -0.059 0.000 0.763 137 G HN 0.217 nan 8.290 nan 0.000 0.554 138 L N -0.345 120.782 121.223 -0.160 0.000 2.156 138 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 138 L C 3.136 179.920 176.870 -0.144 0.000 1.095 138 L CA 0.817 55.520 54.840 -0.229 0.000 0.770 138 L CB -0.350 41.486 42.059 -0.370 0.000 0.914 138 L HN 0.292 nan 8.230 nan 0.000 0.439 139 Q N -0.516 119.234 119.800 -0.084 0.000 2.016 139 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 139 Q C 2.438 178.410 176.000 -0.046 0.000 0.978 139 Q CA 1.853 57.632 55.803 -0.041 0.000 0.833 139 Q CB -0.160 28.568 28.738 -0.016 0.000 0.895 139 Q HN 0.405 nan 8.270 nan 0.000 0.427 140 S N 1.192 116.865 115.700 -0.046 0.000 2.359 140 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 140 S C 2.150 176.707 174.600 -0.071 0.000 1.039 140 S CA 1.217 59.398 58.200 -0.032 0.000 1.042 140 S CB -0.578 62.614 63.200 -0.012 0.000 0.915 140 S HN 0.529 nan 8.310 nan 0.000 0.439 141 A N 1.665 124.396 122.820 -0.148 0.000 1.903 141 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 141 A C 2.136 179.475 177.584 -0.408 0.000 1.191 141 A CA 2.057 53.901 52.037 -0.320 0.000 0.638 141 A CB -0.632 18.124 19.000 -0.407 0.000 0.823 141 A HN 0.458 nan 8.150 nan 0.000 0.451 142 R N -1.351 119.003 120.500 -0.243 0.000 2.115 142 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 142 R C 2.359 178.667 176.300 0.013 0.000 1.100 142 R CA 1.477 57.506 56.100 -0.118 0.000 0.980 142 R CB -0.181 30.100 30.300 -0.031 0.000 0.875 142 R HN 0.556 nan 8.270 nan 0.000 0.445 143 Q N 0.742 120.545 119.800 0.004 0.000 2.079 143 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 143 Q C 1.884 177.932 176.000 0.080 0.000 0.974 143 Q CA 1.376 57.204 55.803 0.041 0.000 0.840 143 Q CB -0.310 28.443 28.738 0.025 0.000 0.898 143 Q HN 0.333 nan 8.270 nan 0.000 0.430 144 L N -0.529 120.747 121.223 0.088 0.000 1.970 144 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 144 L C 1.880 178.923 176.870 0.288 0.000 1.071 144 L CA 1.826 56.764 54.840 0.163 0.000 0.751 144 L CB -0.903 41.265 42.059 0.181 0.000 0.889 144 L HN 0.221 nan 8.230 nan 0.000 0.432 145 F N -0.625 119.327 119.950 0.004 0.000 2.147 145 F HA -0.234 4.293 4.527 -0.000 0.000 0.301 145 F C 2.502 178.307 175.800 0.008 0.000 1.084 145 F CA 1.472 59.473 58.000 0.002 0.000 1.268 145 F CB -1.421 37.579 39.000 -0.000 0.000 1.009 145 F HN -0.024 nan 8.300 nan 0.000 0.486 146 V N -0.008 120.029 119.914 0.206 0.000 2.323 146 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 146 V C 2.194 178.335 176.094 0.079 0.000 1.041 146 V CA 1.702 64.070 62.300 0.114 0.000 1.025 146 V CB -0.663 31.214 31.823 0.089 0.000 0.656 146 V HN 0.247 nan 8.190 nan 0.000 0.451 147 N N 0.369 119.118 118.700 0.082 0.000 2.061 147 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 147 N C 1.569 177.104 175.510 0.043 0.000 1.030 147 N CA 1.405 54.489 53.050 0.057 0.000 0.856 147 N CB -0.543 37.978 38.487 0.058 0.000 1.023 147 N HN 0.243 nan 8.380 nan 0.000 0.424 148 L N 0.817 122.068 121.223 0.046 0.000 1.973 148 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 148 L C 2.621 179.490 176.870 -0.002 0.000 1.073 148 L CA 1.910 56.758 54.840 0.014 0.000 0.746 148 L CB -1.820 40.230 42.059 -0.015 0.000 0.891 148 L HN 0.357 nan 8.230 nan 0.000 0.433 149 T N -3.092 111.453 114.554 -0.014 0.000 2.849 149 T HA -0.253 4.097 4.350 -0.000 0.000 0.270 149 T C 1.724 176.427 174.700 0.004 0.000 1.066 149 T CA 1.590 63.680 62.100 -0.017 0.000 1.130 149 T CB -0.901 67.956 68.868 -0.019 0.000 0.864 149 T HN 0.426 nan 8.240 nan 0.000 0.481 150 N N 1.507 120.217 118.700 0.017 0.000 2.364 150 N HA -0.066 4.673 4.740 -0.000 0.000 0.183 150 N C 1.672 177.189 175.510 0.012 0.000 1.022 150 N CA 1.296 54.357 53.050 0.019 0.000 0.883 150 N CB -0.243 38.259 38.487 0.025 0.000 0.965 150 N HN 0.795 nan 8.380 nan 0.000 0.438 151 I N -3.797 116.779 120.570 0.009 0.000 3.855 151 I HA 0.406 4.576 4.170 -0.000 0.000 0.327 151 I C 0.851 176.970 176.117 0.003 0.000 1.359 151 I CA 0.094 61.397 61.300 0.005 0.000 1.142 151 I CB 0.152 38.153 38.000 0.003 0.000 1.041 151 I HN -0.011 nan 8.210 nan 0.000 0.403 152 G N 1.963 110.765 108.800 0.003 0.000 2.143 152 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 152 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 152 G C -0.361 174.538 174.900 -0.001 0.000 0.981 152 G CA 0.221 45.322 45.100 0.001 0.000 0.665 152 G HN 0.414 nan 8.290 nan 0.000 0.528 153 L N 1.612 122.832 121.223 -0.005 0.000 2.276 153 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 153 L C -2.150 174.704 176.870 -0.027 0.000 1.024 153 L CA -2.675 52.162 54.840 -0.006 0.000 0.826 153 L CB 1.226 43.289 42.059 0.006 0.000 1.211 153 L HN -0.129 nan 8.230 nan 0.000 0.422 154 P HA 0.272 nan 4.420 nan 0.000 0.271 154 P C -0.817 176.433 177.300 -0.083 0.000 1.218 154 P CA 0.016 63.083 63.100 -0.055 0.000 0.780 154 P CB 0.609 32.288 31.700 -0.035 0.000 0.901 155 I N -1.077 119.400 120.570 -0.155 0.000 2.957 155 I HA 0.947 5.117 4.170 -0.000 0.000 0.310 155 I C -0.231 175.765 176.117 -0.203 0.000 1.063 155 I CA -1.092 60.079 61.300 -0.215 0.000 1.033 155 I CB 2.548 40.290 38.000 -0.430 0.000 1.230 155 I HN 0.353 nan 8.210 nan 0.000 0.447 156 G N 1.029 109.763 108.800 -0.110 0.000 2.659 156 G HA2 0.623 4.583 3.960 -0.000 0.000 0.296 156 G HA3 0.623 4.583 3.960 -0.000 0.000 0.296 156 G C -1.775 173.103 174.900 -0.036 0.000 1.369 156 G CA -0.533 44.584 45.100 0.028 0.000 0.937 156 G HN 0.782 nan 8.290 nan 0.000 0.485 157 S N -0.827 114.735 115.700 -0.230 0.000 2.638 157 S HA 0.554 5.023 4.470 -0.000 0.000 0.274 157 S C -1.342 172.830 174.600 -0.714 0.000 1.157 157 S CA -0.651 57.209 58.200 -0.566 0.000 0.826 157 S CB 1.945 65.022 63.200 -0.205 0.000 1.139 157 S HN 0.698 nan 8.310 nan 0.000 0.474 158 E N 2.015 121.609 120.200 -1.010 0.000 2.229 158 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 158 E C -0.691 175.741 176.600 -0.281 0.000 1.030 158 E CA -0.563 55.524 56.400 -0.521 0.000 0.836 158 E CB 0.490 29.989 29.700 -0.335 0.000 1.068 158 E HN 0.486 nan 8.360 nan 0.000 0.401 159 M N 6.537 126.027 119.600 -0.183 0.000 2.435 159 M HA 0.091 4.571 4.480 -0.000 0.000 0.344 159 M C 0.316 176.628 176.300 0.019 0.000 1.329 159 M CA -0.076 55.185 55.300 -0.065 0.000 1.320 159 M CB 0.124 32.703 32.600 -0.034 0.000 1.309 159 M HN 0.596 nan 8.290 nan 0.000 0.451 160 L N 1.248 122.478 121.223 0.012 0.000 2.316 160 L HA 0.322 4.662 4.340 -0.000 0.000 0.207 160 L C 0.560 177.541 176.870 0.185 0.000 1.070 160 L CA 1.273 56.165 54.840 0.086 0.000 0.820 160 L CB 0.105 42.159 42.059 -0.009 0.000 0.992 160 L HN 0.478 nan 8.230 nan 0.000 0.466 161 D N -0.820 119.611 120.400 0.052 0.000 2.210 161 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 161 D C 0.737 177.020 176.300 -0.027 0.000 1.062 161 D CA 0.577 54.586 54.000 0.013 0.000 0.891 161 D CB 1.928 42.720 40.800 -0.013 0.000 1.186 161 D HN 0.297 nan 8.370 nan 0.000 0.432 162 T N 0.755 115.259 114.554 -0.082 0.000 3.129 162 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 162 T C 1.818 176.503 174.700 -0.024 0.000 1.117 162 T CA 0.185 62.214 62.100 -0.118 0.000 1.034 162 T CB 0.021 68.765 68.868 -0.208 0.000 0.968 162 T HN 0.442 nan 8.240 nan 0.000 0.526 163 I N 0.381 120.963 120.570 0.020 0.000 3.445 163 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 163 I C 2.468 178.689 176.117 0.173 0.000 1.198 163 I CA 0.042 61.395 61.300 0.089 0.000 1.417 163 I CB -0.013 38.048 38.000 0.102 0.000 1.205 163 I HN 0.159 nan 8.210 nan 0.000 0.448 164 S N 1.913 117.678 115.700 0.109 0.000 2.359 164 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 164 S C -0.477 174.228 174.600 0.174 0.000 1.039 164 S CA 1.761 60.027 58.200 0.110 0.000 1.042 164 S CB -1.419 61.774 63.200 -0.011 0.000 0.915 164 S HN 0.246 nan 8.310 nan 0.000 0.439 165 P HA -0.165 nan 4.420 nan 0.000 0.218 165 P C 1.502 178.875 177.300 0.122 0.000 1.154 165 P CA 1.180 64.356 63.100 0.126 0.000 0.872 165 P CB -0.113 31.643 31.700 0.093 0.000 0.790 166 Q N -1.969 117.880 119.800 0.082 0.000 2.197 166 Q HA -0.186 4.153 4.340 -0.000 0.000 0.207 166 Q C 1.921 177.869 176.000 -0.086 0.000 0.984 166 Q CA 1.674 57.455 55.803 -0.037 0.000 0.869 166 Q CB -0.858 27.799 28.738 -0.135 0.000 0.906 166 Q HN 0.500 nan 8.270 nan 0.000 0.426 167 Y N -0.901 119.397 120.300 -0.005 0.000 2.490 167 Y HA 0.040 4.590 4.550 -0.000 0.000 0.285 167 Y C 1.933 177.828 175.900 -0.009 0.000 1.117 167 Y CA 0.569 58.659 58.100 -0.017 0.000 1.262 167 Y CB 0.408 38.840 38.460 -0.048 0.000 1.043 167 Y HN -0.014 nan 8.280 nan 0.000 0.553 168 L N -2.637 118.687 121.223 0.168 0.000 2.902 168 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 168 L C 2.335 179.347 176.870 0.236 0.000 1.115 168 L CA 0.518 55.462 54.840 0.173 0.000 0.947 168 L CB -0.435 41.671 42.059 0.078 0.000 1.369 168 L HN -0.030 nan 8.230 nan 0.000 0.538 169 A N 1.737 124.691 122.820 0.225 0.000 1.985 169 A HA -0.323 3.996 4.320 -0.000 0.000 0.223 169 A C 1.898 179.643 177.584 0.269 0.000 1.189 169 A CA 2.467 54.693 52.037 0.315 0.000 0.658 169 A CB -0.756 18.408 19.000 0.274 0.000 0.820 169 A HN 0.671 nan 8.150 nan 0.000 0.464 170 D N -0.351 120.154 120.400 0.175 0.000 2.351 170 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 170 D C 1.393 177.763 176.300 0.117 0.000 0.968 170 D CA 1.047 55.127 54.000 0.134 0.000 0.899 170 D CB -0.338 40.516 40.800 0.090 0.000 0.907 170 D HN 0.548 nan 8.370 nan 0.000 0.514 171 L N 0.085 121.385 121.223 0.129 0.000 2.731 171 L HA 0.197 4.537 4.340 -0.000 0.000 0.240 171 L C 0.344 177.179 176.870 -0.058 0.000 1.120 171 L CA -0.203 54.682 54.840 0.075 0.000 0.913 171 L CB 1.049 43.210 42.059 0.170 0.000 1.213 171 L HN -0.190 nan 8.230 nan 0.000 0.515 172 V N -0.519 119.333 119.914 -0.104 0.000 2.567 172 V HA 0.185 4.305 4.120 -0.000 0.000 0.289 172 V C 0.941 176.763 176.094 -0.452 0.000 1.049 172 V CA 0.079 62.146 62.300 -0.387 0.000 0.969 172 V CB 1.668 33.134 31.823 -0.594 0.000 0.995 172 V HN 0.109 nan 8.190 nan 0.000 0.471 173 S N 2.746 118.219 115.700 -0.378 0.000 2.505 173 S HA 0.337 4.807 4.470 -0.000 0.000 0.216 173 S C -0.221 174.320 174.600 -0.097 0.000 1.018 173 S CA 0.062 58.165 58.200 -0.162 0.000 0.911 173 S CB 0.207 63.383 63.200 -0.040 0.000 0.818 173 S HN 0.658 nan 8.310 nan 0.000 0.497 174 F N 0.573 120.242 119.950 -0.469 0.000 2.628 174 F HA 0.655 5.181 4.527 -0.000 0.000 0.309 174 F C -0.771 174.818 175.800 -0.351 0.000 1.108 174 F CA -0.525 57.334 58.000 -0.236 0.000 0.971 174 F CB 0.996 39.972 39.000 -0.040 0.000 1.279 174 F HN -0.044 nan 8.300 nan 0.000 0.441 175 G N 2.925 110.996 108.800 -1.216 0.000 2.617 175 G HA2 0.744 4.704 3.960 -0.000 0.000 0.306 175 G HA3 0.744 4.704 3.960 -0.000 0.000 0.306 175 G C -2.017 172.173 174.900 -1.184 0.000 1.360 175 G CA -0.598 43.971 45.100 -0.885 0.000 0.983 175 G HN 1.005 nan 8.290 nan 0.000 0.496 176 A N 1.919 124.284 122.820 -0.758 0.000 2.337 176 A HA 0.773 5.093 4.320 -0.000 0.000 0.329 176 A C -0.621 176.769 177.584 -0.325 0.000 1.146 176 A CA -0.629 51.134 52.037 -0.456 0.000 0.800 176 A CB 1.061 20.048 19.000 -0.020 0.000 1.220 176 A HN 0.539 nan 8.150 nan 0.000 0.472 177 I N 2.524 122.884 120.570 -0.350 0.000 2.330 177 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 177 I C 1.194 177.241 176.117 -0.116 0.000 1.001 177 I CA -0.266 60.889 61.300 -0.242 0.000 1.193 177 I CB 0.453 38.273 38.000 -0.299 0.000 1.345 177 I HN 0.791 nan 8.210 nan 0.000 0.461 178 G N 4.175 112.904 108.800 -0.118 0.000 2.630 178 G HA2 0.233 4.193 3.960 -0.000 0.000 0.236 178 G HA3 0.233 4.193 3.960 -0.000 0.000 0.236 178 G C 0.971 175.833 174.900 -0.063 0.000 1.248 178 G CA 0.211 45.260 45.100 -0.086 0.000 0.844 178 G HN 0.803 nan 8.290 nan 0.000 0.588 179 A N 1.195 123.986 122.820 -0.048 0.000 2.067 179 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 179 A C 2.348 179.910 177.584 -0.036 0.000 1.158 179 A CA 1.159 53.183 52.037 -0.022 0.000 0.661 179 A CB -0.147 18.842 19.000 -0.019 0.000 0.801 179 A HN 0.662 nan 8.150 nan 0.000 0.452 180 R N -0.718 119.745 120.500 -0.063 0.000 2.299 180 R HA 0.001 4.341 4.340 -0.000 0.000 0.197 180 R C 1.056 177.293 176.300 -0.105 0.000 0.971 180 R CA 1.297 57.358 56.100 -0.066 0.000 1.030 180 R CB 0.010 30.275 30.300 -0.059 0.000 0.932 180 R HN 0.667 nan 8.270 nan 0.000 0.477 181 T N -5.285 109.173 114.554 -0.161 0.000 3.111 181 T HA 0.111 4.460 4.350 -0.000 0.000 0.284 181 T C 1.331 175.949 174.700 -0.136 0.000 0.983 181 T CA -0.245 61.689 62.100 -0.276 0.000 0.900 181 T CB 0.685 69.086 68.868 -0.778 0.000 1.132 181 T HN -0.184 nan 8.240 nan 0.000 0.531 182 T N 2.365 116.906 114.554 -0.022 0.000 2.881 182 T HA -0.007 4.342 4.350 -0.000 0.000 0.270 182 T C 1.567 176.247 174.700 -0.033 0.000 1.068 182 T CA 1.235 63.383 62.100 0.080 0.000 1.131 182 T CB -0.156 68.770 68.868 0.097 0.000 0.871 182 T HN 0.515 nan 8.240 nan 0.000 0.479 183 E N 0.730 120.906 120.200 -0.041 0.000 2.442 183 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 183 E C 0.663 177.241 176.600 -0.036 0.000 1.030 183 E CA -0.233 56.135 56.400 -0.053 0.000 0.869 183 E CB 0.242 29.919 29.700 -0.039 0.000 0.857 183 E HN 0.164 nan 8.360 nan 0.000 0.505 184 S N 1.093 116.792 115.700 -0.002 0.000 2.481 184 S HA -0.055 4.415 4.470 -0.000 0.000 0.282 184 S C 0.904 175.514 174.600 0.017 0.000 1.243 184 S CA -0.105 58.123 58.200 0.048 0.000 1.078 184 S CB 0.965 64.282 63.200 0.196 0.000 0.916 184 S HN 0.255 nan 8.310 nan 0.000 0.495 185 Q N 4.288 124.064 119.800 -0.040 0.000 2.364 185 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 185 Q C 1.343 177.231 176.000 -0.185 0.000 0.977 185 Q CA 1.238 56.977 55.803 -0.107 0.000 0.885 185 Q CB -0.068 28.617 28.738 -0.088 0.000 0.941 185 Q HN 0.888 nan 8.270 nan 0.000 0.464 186 L N -0.945 120.185 121.223 -0.155 0.000 2.179 186 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 186 L C 1.695 178.323 176.870 -0.403 0.000 1.096 186 L CA 0.939 55.591 54.840 -0.314 0.000 0.779 186 L CB -0.330 41.563 42.059 -0.277 0.000 0.922 186 L HN 0.313 nan 8.230 nan 0.000 0.443 187 H N -0.533 118.443 119.070 -0.157 0.000 2.512 187 H HA 0.041 4.597 4.556 -0.000 0.000 0.279 187 H C 2.226 177.530 175.328 -0.041 0.000 0.999 187 H CA 0.667 56.660 56.048 -0.093 0.000 1.283 187 H CB 0.157 29.913 29.762 -0.011 0.000 1.421 187 H HN 0.122 nan 8.280 nan 0.000 0.554 188 R N 0.389 120.894 120.500 0.009 0.000 2.153 188 R HA -0.048 4.292 4.340 -0.000 0.000 0.218 188 R C 1.590 177.759 176.300 -0.218 0.000 1.072 188 R CA 1.013 57.100 56.100 -0.020 0.000 0.990 188 R CB 0.125 30.340 30.300 -0.142 0.000 0.889 188 R HN 0.509 nan 8.270 nan 0.000 0.452 189 E N 0.717 120.648 120.200 -0.448 0.000 2.051 189 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 189 E C 1.913 178.284 176.600 -0.381 0.000 0.979 189 E CA 0.674 56.700 56.400 -0.624 0.000 0.803 189 E CB -0.065 29.003 29.700 -1.053 0.000 0.761 189 E HN 0.079 nan 8.360 nan 0.000 0.451 190 L N 1.490 122.464 121.223 -0.415 0.000 1.989 190 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 190 L C 2.323 179.135 176.870 -0.097 0.000 1.071 190 L CA 2.247 56.953 54.840 -0.224 0.000 0.749 190 L CB -0.688 41.225 42.059 -0.242 0.000 0.890 190 L HN 0.058 nan 8.230 nan 0.000 0.431 191 A N -0.659 122.122 122.820 -0.066 0.000 1.917 191 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 191 A C 2.450 180.022 177.584 -0.020 0.000 1.182 191 A CA 2.408 54.415 52.037 -0.051 0.000 0.633 191 A CB -1.401 17.648 19.000 0.080 0.000 0.819 191 A HN 0.734 nan 8.150 nan 0.000 0.448 192 S N -1.183 114.553 115.700 0.061 0.000 2.500 192 S HA 0.136 4.606 4.470 -0.000 0.000 0.239 192 S C 1.390 176.026 174.600 0.060 0.000 0.989 192 S CA 1.260 59.531 58.200 0.118 0.000 0.951 192 S CB -0.419 62.968 63.200 0.312 0.000 0.759 192 S HN 0.849 nan 8.310 nan 0.000 0.523 193 G N 0.177 108.990 108.800 0.021 0.000 3.274 193 G HA2 0.433 4.393 3.960 -0.000 0.000 0.250 193 G HA3 0.433 4.393 3.960 -0.000 0.000 0.250 193 G C 0.025 174.843 174.900 -0.137 0.000 1.024 193 G CA -0.519 44.569 45.100 -0.020 0.000 0.840 193 G HN 0.435 nan 8.290 nan 0.000 0.522 194 L N 1.631 122.702 121.223 -0.253 0.000 2.331 194 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 194 L C 0.705 177.216 176.870 -0.598 0.000 1.106 194 L CA -0.368 54.132 54.840 -0.567 0.000 0.824 194 L CB 1.714 43.290 42.059 -0.806 0.000 1.142 194 L HN -0.055 nan 8.230 nan 0.000 0.443 195 S N 3.808 119.151 115.700 -0.595 0.000 2.767 195 S HA 0.280 4.750 4.470 -0.000 0.000 0.253 195 S C -0.480 174.067 174.600 -0.089 0.000 1.082 195 S CA -0.226 57.820 58.200 -0.258 0.000 1.148 195 S CB -0.915 62.239 63.200 -0.075 0.000 0.808 195 S HN 0.456 nan 8.310 nan 0.000 0.466 196 F N -2.312 117.671 119.950 0.054 0.000 2.741 196 F HA 0.661 5.187 4.527 -0.000 0.000 0.313 196 F C -3.519 172.349 175.800 0.112 0.000 1.153 196 F CA -3.308 54.746 58.000 0.090 0.000 0.931 196 F CB -0.058 38.974 39.000 0.054 0.000 1.335 196 F HN -0.300 nan 8.300 nan 0.000 0.460 197 P HA 0.366 nan 4.420 nan 0.000 0.271 197 P C -1.106 176.367 177.300 0.288 0.000 1.218 197 P CA -0.239 63.125 63.100 0.440 0.000 0.780 197 P CB 1.192 33.214 31.700 0.537 0.000 0.901 198 V N 2.167 122.101 119.914 0.032 0.000 2.656 198 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 198 V C 0.504 176.110 176.094 -0.813 0.000 1.051 198 V CA -0.602 61.458 62.300 -0.400 0.000 0.893 198 V CB 2.005 33.557 31.823 -0.452 0.000 0.999 198 V HN 0.690 nan 8.190 nan 0.000 0.426 199 G N 2.639 110.900 108.800 -0.899 0.000 2.368 199 G HA2 0.656 4.616 3.960 -0.000 0.000 0.320 199 G HA3 0.656 4.616 3.960 -0.000 0.000 0.320 199 G C -1.269 173.279 174.900 -0.586 0.000 1.158 199 G CA -0.283 44.247 45.100 -0.951 0.000 0.912 199 G HN 0.384 nan 8.290 nan 0.000 0.456 200 F N 2.798 122.602 119.950 -0.243 0.000 2.385 200 F HA 0.371 4.898 4.527 -0.000 0.000 0.360 200 F C 0.862 176.637 175.800 -0.041 0.000 1.122 200 F CA -0.909 57.024 58.000 -0.111 0.000 1.090 200 F CB 1.653 40.604 39.000 -0.081 0.000 1.150 200 F HN 0.059 nan 8.300 nan 0.000 0.472 201 K N 3.294 123.778 120.400 0.139 0.000 2.319 201 K HA 0.043 4.363 4.320 -0.000 0.000 0.265 201 K C 0.348 177.014 176.600 0.109 0.000 1.000 201 K CA -0.202 56.148 56.287 0.105 0.000 0.943 201 K CB 0.426 32.957 32.500 0.052 0.000 0.950 201 K HN 0.790 nan 8.250 nan 0.000 0.485 202 N N -0.620 118.137 118.700 0.095 0.000 2.399 202 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 202 N C 0.486 176.026 175.510 0.051 0.000 1.272 202 N CA -0.573 52.522 53.050 0.075 0.000 0.928 202 N CB 0.316 38.851 38.487 0.079 0.000 1.158 202 N HN 0.429 nan 8.380 nan 0.000 0.463 203 G N -0.531 108.290 108.800 0.035 0.000 2.583 203 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.230 203 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.230 203 G C 0.785 175.701 174.900 0.026 0.000 1.249 203 G CA -0.176 44.938 45.100 0.022 0.000 0.857 203 G HN 0.693 nan 8.290 nan 0.000 0.569 204 T N -0.329 114.235 114.554 0.017 0.000 2.962 204 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 204 T C 1.891 176.607 174.700 0.026 0.000 1.088 204 T CA 1.667 63.779 62.100 0.020 0.000 1.127 204 T CB -0.240 68.634 68.868 0.010 0.000 0.883 204 T HN 0.737 nan 8.240 nan 0.000 0.493 205 D N -0.109 120.305 120.400 0.022 0.000 2.349 205 D HA 0.143 4.783 4.640 -0.000 0.000 0.224 205 D C 1.373 177.690 176.300 0.029 0.000 1.029 205 D CA 0.801 54.815 54.000 0.023 0.000 0.879 205 D CB -0.559 40.250 40.800 0.016 0.000 0.906 205 D HN 0.461 nan 8.370 nan 0.000 0.528 206 G N -0.040 108.781 108.800 0.036 0.000 2.136 206 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 206 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 206 G C 0.320 175.243 174.900 0.039 0.000 0.989 206 G CA 0.438 45.564 45.100 0.043 0.000 0.682 206 G HN 0.479 nan 8.290 nan 0.000 0.522 207 T N -0.416 114.157 114.554 0.032 0.000 2.881 207 T HA 0.575 4.925 4.350 -0.000 0.000 0.278 207 T C 1.203 175.924 174.700 0.033 0.000 0.982 207 T CA 0.146 62.263 62.100 0.028 0.000 0.989 207 T CB 1.779 70.657 68.868 0.017 0.000 1.058 207 T HN 0.266 nan 8.240 nan 0.000 0.529 208 L N 0.931 122.173 121.223 0.032 0.000 2.575 208 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 208 L C 1.742 178.626 176.870 0.022 0.000 1.075 208 L CA 0.860 55.723 54.840 0.038 0.000 0.867 208 L CB -0.511 41.575 42.059 0.046 0.000 1.097 208 L HN 0.434 nan 8.230 nan 0.000 0.485 209 N N 0.055 118.761 118.700 0.011 0.000 2.021 209 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 209 N C 1.971 177.466 175.510 -0.025 0.000 1.041 209 N CA 2.435 55.483 53.050 -0.003 0.000 0.862 209 N CB -0.890 37.594 38.487 -0.004 0.000 1.048 209 N HN 0.357 nan 8.380 nan 0.000 0.427 210 V N -1.280 118.616 119.914 -0.030 0.000 2.282 210 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 210 V C 2.106 178.137 176.094 -0.106 0.000 1.057 210 V CA 2.089 64.352 62.300 -0.062 0.000 1.032 210 V CB -1.361 30.435 31.823 -0.044 0.000 0.645 210 V HN 0.325 nan 8.190 nan 0.000 0.447 211 A N 0.269 123.057 122.820 -0.053 0.000 1.877 211 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 211 A C 2.421 179.950 177.584 -0.092 0.000 1.186 211 A CA 2.475 54.483 52.037 -0.047 0.000 0.620 211 A CB -1.026 18.015 19.000 0.068 0.000 0.822 211 A HN 0.539 nan 8.150 nan 0.000 0.443 212 V N 0.906 120.800 119.914 -0.034 0.000 2.295 212 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 212 V C 2.158 178.213 176.094 -0.065 0.000 1.049 212 V CA 2.314 64.605 62.300 -0.016 0.000 1.024 212 V CB -0.906 30.924 31.823 0.011 0.000 0.648 212 V HN 0.530 nan 8.190 nan 0.000 0.447 213 D N 0.508 120.855 120.400 -0.087 0.000 2.144 213 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 213 D C 2.205 178.394 176.300 -0.186 0.000 0.984 213 D CA 1.597 55.539 54.000 -0.097 0.000 0.834 213 D CB -0.366 40.383 40.800 -0.086 0.000 0.955 213 D HN 0.464 nan 8.370 nan 0.000 0.465 214 A N 0.624 123.224 122.820 -0.367 0.000 1.877 214 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 214 A C 2.567 179.743 177.584 -0.680 0.000 1.186 214 A CA 1.437 53.009 52.037 -0.774 0.000 0.620 214 A CB -1.005 17.083 19.000 -1.520 0.000 0.822 214 A HN 0.360 nan 8.150 nan 0.000 0.443 215 C N -1.481 117.581 119.300 -0.396 0.000 2.429 215 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 215 C C 2.887 177.905 174.990 0.047 0.000 1.262 215 C CA 1.353 60.370 59.018 -0.002 0.000 1.733 215 C CB -1.213 26.598 27.740 0.118 0.000 2.010 215 C HN 0.665 nan 8.230 nan 0.000 0.483 216 Q N 0.785 120.598 119.800 0.023 0.000 2.119 216 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 216 Q C 2.367 178.489 176.000 0.204 0.000 0.972 216 Q CA 1.902 57.763 55.803 0.097 0.000 0.847 216 Q CB -0.523 28.263 28.738 0.080 0.000 0.903 216 Q HN 0.688 nan 8.270 nan 0.000 0.433 217 A N 0.061 122.947 122.820 0.110 0.000 1.873 217 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 217 A C 2.182 179.968 177.584 0.338 0.000 1.186 217 A CA 1.689 53.837 52.037 0.185 0.000 0.616 217 A CB -0.997 18.017 19.000 0.023 0.000 0.823 217 A HN 0.380 nan 8.150 nan 0.000 0.442 218 A N -0.434 122.503 122.820 0.196 0.000 2.125 218 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 218 A C 2.229 179.941 177.584 0.214 0.000 1.156 218 A CA 1.623 53.806 52.037 0.244 0.000 0.671 218 A CB -0.692 18.487 19.000 0.298 0.000 0.794 218 A HN 1.019 nan 8.150 nan 0.000 0.459 219 A N -1.183 121.733 122.820 0.160 0.000 2.119 219 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 219 A C 1.100 178.631 177.584 -0.088 0.000 1.152 219 A CA 0.181 52.228 52.037 0.018 0.000 0.708 219 A CB -0.405 18.569 19.000 -0.043 0.000 0.805 219 A HN 0.641 nan 8.150 nan 0.000 0.460 220 H N -0.645 118.438 119.070 0.023 0.000 2.499 220 H HA 0.337 4.893 4.556 -0.000 0.000 0.352 220 H C -0.047 175.179 175.328 -0.170 0.000 1.237 220 H CA -0.044 55.945 56.048 -0.098 0.000 1.343 220 H CB 1.182 30.835 29.762 -0.182 0.000 1.578 220 H HN 0.242 nan 8.280 nan 0.000 0.577 221 S N 0.971 116.619 115.700 -0.087 0.000 2.545 221 S HA 0.133 4.603 4.470 -0.000 0.000 0.275 221 S C -0.588 173.820 174.600 -0.319 0.000 1.299 221 S CA -0.460 57.657 58.200 -0.140 0.000 1.048 221 S CB 0.030 63.167 63.200 -0.105 0.000 0.938 221 S HN 0.473 nan 8.310 nan 0.000 0.496 222 H N 2.698 121.753 119.070 -0.025 0.000 2.747 222 H HA 0.401 4.957 4.556 -0.000 0.000 0.371 222 H C -0.764 174.458 175.328 -0.177 0.000 1.161 222 H CA -0.577 55.512 56.048 0.068 0.000 1.167 222 H CB 1.505 31.442 29.762 0.292 0.000 1.732 222 H HN 0.696 nan 8.280 nan 0.000 0.544 223 H N 2.963 122.166 119.070 0.221 0.000 2.589 223 H HA 0.277 4.833 4.556 -0.000 0.000 0.335 223 H C -0.731 174.675 175.328 0.131 0.000 1.019 223 H CA -0.383 55.668 56.048 0.005 0.000 1.213 223 H CB 1.244 31.007 29.762 0.002 0.000 1.472 223 H HN 0.477 nan 8.280 nan 0.000 0.508 224 F N -0.335 119.677 119.950 0.104 0.000 2.741 224 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 224 F C -1.289 174.526 175.800 0.026 0.000 1.149 224 F CA -1.333 56.700 58.000 0.055 0.000 0.930 224 F CB 1.010 40.022 39.000 0.019 0.000 1.312 224 F HN 0.187 nan 8.300 nan 0.000 0.450 225 M N 1.622 121.383 119.600 0.268 0.000 2.235 225 M HA 0.657 5.137 4.480 -0.000 0.000 0.351 225 M C 0.237 176.689 176.300 0.253 0.000 1.178 225 M CA 0.247 55.639 55.300 0.153 0.000 1.143 225 M CB 1.131 33.792 32.600 0.102 0.000 1.530 225 M HN 1.002 nan 8.290 nan 0.000 0.461 226 G N 0.987 109.867 108.800 0.133 0.000 2.576 226 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 226 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 226 G C -1.779 173.155 174.900 0.055 0.000 1.442 226 G CA -0.726 44.459 45.100 0.142 0.000 0.792 226 G HN 0.514 nan 8.290 nan 0.000 0.491 227 V N 1.307 121.248 119.914 0.045 0.000 2.498 227 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 227 V C 1.167 177.242 176.094 -0.031 0.000 1.048 227 V CA 0.074 62.381 62.300 0.012 0.000 0.967 227 V CB 0.867 32.706 31.823 0.027 0.000 0.988 227 V HN 1.095 nan 8.190 nan 0.000 0.473 228 T N 1.747 116.268 114.554 -0.056 0.000 2.862 228 T HA 0.325 4.675 4.350 -0.000 0.000 0.276 228 T C 0.814 175.406 174.700 -0.181 0.000 0.974 228 T CA -0.720 61.305 62.100 -0.125 0.000 0.966 228 T CB 0.882 69.667 68.868 -0.138 0.000 1.072 228 T HN 0.558 nan 8.240 nan 0.000 0.538 229 K N -0.529 119.698 120.400 -0.289 0.000 2.515 229 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 229 K C 1.328 177.809 176.600 -0.199 0.000 1.038 229 K CA 0.881 56.989 56.287 -0.299 0.000 0.967 229 K CB -0.279 32.041 32.500 -0.298 0.000 0.780 229 K HN 0.688 nan 8.250 nan 0.000 0.483 230 H N -0.958 118.057 119.070 -0.091 0.000 2.539 230 H HA 0.098 4.654 4.556 -0.000 0.000 0.269 230 H C 1.023 176.319 175.328 -0.054 0.000 0.980 230 H CA -0.022 55.987 56.048 -0.064 0.000 1.152 230 H CB 0.738 30.472 29.762 -0.046 0.000 1.407 230 H HN 0.364 nan 8.280 nan 0.000 0.564 231 G N 1.089 109.906 108.800 0.028 0.000 2.143 231 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G C -0.125 174.795 174.900 0.034 0.000 0.991 231 G CA 0.323 45.438 45.100 0.025 0.000 0.689 231 G HN 0.230 nan 8.290 nan 0.000 0.522 232 V N 0.441 120.377 119.914 0.038 0.000 2.555 232 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 232 V C 0.728 176.832 176.094 0.016 0.000 1.038 232 V CA -0.344 61.974 62.300 0.030 0.000 0.887 232 V CB 1.818 33.671 31.823 0.050 0.000 0.991 232 V HN 1.098 nan 8.190 nan 0.000 0.434 233 A N 3.762 126.589 122.820 0.012 0.000 2.366 233 A HA 0.872 5.192 4.320 -0.000 0.000 0.272 233 A C 0.198 177.785 177.584 0.005 0.000 1.135 233 A CA 0.458 52.502 52.037 0.012 0.000 0.804 233 A CB 0.516 19.525 19.000 0.015 0.000 1.064 233 A HN 1.491 nan 8.150 nan 0.000 0.499 234 A N 1.943 124.761 122.820 -0.003 0.000 2.567 234 A HA 0.729 5.049 4.320 -0.000 0.000 0.289 234 A C -0.827 176.735 177.584 -0.035 0.000 1.177 234 A CA -0.623 51.404 52.037 -0.017 0.000 0.694 234 A CB 0.556 19.541 19.000 -0.025 0.000 1.292 234 A HN 0.729 nan 8.150 nan 0.000 0.425 235 I N 1.907 122.447 120.570 -0.050 0.000 2.301 235 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 235 I C -0.116 175.906 176.117 -0.159 0.000 1.046 235 I CA 0.082 61.336 61.300 -0.077 0.000 1.282 235 I CB 1.252 39.232 38.000 -0.033 0.000 1.409 235 I HN 0.535 nan 8.210 nan 0.000 0.484 236 T N 4.292 118.645 114.554 -0.335 0.000 2.882 236 T HA 0.344 4.694 4.350 -0.000 0.000 0.287 236 T C 0.086 174.436 174.700 -0.582 0.000 0.992 236 T CA -0.347 61.461 62.100 -0.488 0.000 1.076 236 T CB 1.213 69.655 68.868 -0.710 0.000 0.961 236 T HN 0.460 nan 8.240 nan 0.000 0.490 237 T N 2.893 117.198 114.554 -0.415 0.000 2.847 237 T HA 0.524 4.874 4.350 -0.000 0.000 0.291 237 T C 0.403 174.906 174.700 -0.329 0.000 0.998 237 T CA -0.844 60.980 62.100 -0.461 0.000 0.967 237 T CB 1.083 69.763 68.868 -0.314 0.000 0.954 237 T HN 0.790 nan 8.240 nan 0.000 0.441 238 T N -0.243 114.144 114.554 -0.279 0.000 2.912 238 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 238 T C 0.967 175.603 174.700 -0.107 0.000 0.989 238 T CA -0.925 61.107 62.100 -0.114 0.000 0.995 238 T CB 1.380 70.279 68.868 0.051 0.000 1.077 238 T HN 0.608 nan 8.240 nan 0.000 0.531 239 K N -0.401 119.959 120.400 -0.068 0.000 2.355 239 K HA 0.520 4.840 4.320 -0.000 0.000 0.198 239 K C 0.803 177.372 176.600 -0.052 0.000 1.039 239 K CA -0.216 56.031 56.287 -0.067 0.000 1.075 239 K CB 0.029 32.489 32.500 -0.067 0.000 0.870 239 K HN 1.219 nan 8.250 nan 0.000 0.540 240 G N 1.528 110.318 108.800 -0.017 0.000 2.784 240 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 240 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 240 G C -1.862 173.018 174.900 -0.034 0.000 1.156 240 G CA -0.864 44.236 45.100 -0.000 0.000 0.757 240 G HN 0.229 nan 8.290 nan 0.000 0.642 241 N N 1.030 119.729 118.700 -0.003 0.000 2.444 241 N HA 0.333 5.072 4.740 -0.000 0.000 0.262 241 N C 1.216 176.711 175.510 -0.024 0.000 0.974 241 N CA -0.244 52.783 53.050 -0.038 0.000 0.933 241 N CB 1.341 39.829 38.487 0.001 0.000 1.137 241 N HN 0.741 nan 8.380 nan 0.000 0.498 242 E N 2.810 122.935 120.200 -0.126 0.000 2.474 242 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 242 E C -0.452 176.216 176.600 0.113 0.000 1.039 242 E CA 0.426 56.794 56.400 -0.052 0.000 0.881 242 E CB -0.339 29.295 29.700 -0.110 0.000 0.970 242 E HN 0.642 nan 8.360 nan 0.000 0.486 243 H N 0.083 119.224 119.070 0.118 0.000 2.539 243 H HA 0.320 4.876 4.556 -0.000 0.000 0.293 243 H C -0.585 174.897 175.328 0.256 0.000 1.156 243 H CA -0.840 55.319 56.048 0.184 0.000 1.012 243 H CB 0.158 30.021 29.762 0.169 0.000 1.600 243 H HN 0.088 nan 8.280 nan 0.000 0.538 244 C N 1.735 121.237 119.300 0.336 0.000 2.376 244 C HA 0.507 4.966 4.460 -0.000 0.000 0.335 244 C C -0.169 175.033 174.990 0.354 0.000 1.229 244 C CA -0.730 58.438 59.018 0.250 0.000 1.867 244 C CB -0.632 27.290 27.740 0.304 0.000 2.319 244 C HN 0.573 nan 8.230 nan 0.000 0.515 245 F N 0.234 120.326 119.950 0.238 0.000 2.643 245 F HA 0.806 5.333 4.527 -0.000 0.000 0.314 245 F C -0.808 175.131 175.800 0.231 0.000 1.096 245 F CA -1.372 56.751 58.000 0.205 0.000 0.953 245 F CB 0.292 39.387 39.000 0.158 0.000 1.345 245 F HN 0.219 nan 8.300 nan 0.000 0.468 246 V N 2.868 123.006 119.914 0.374 0.000 2.498 246 V HA 0.334 4.453 4.120 -0.000 0.000 0.279 246 V C 0.143 176.424 176.094 0.311 0.000 1.048 246 V CA -0.472 61.988 62.300 0.268 0.000 0.967 246 V CB 1.108 33.054 31.823 0.204 0.000 0.988 246 V HN 0.616 nan 8.190 nan 0.000 0.473 247 I N 5.545 126.252 120.570 0.228 0.000 2.362 247 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 247 I C -0.747 175.475 176.117 0.176 0.000 0.994 247 I CA -0.684 60.752 61.300 0.228 0.000 1.158 247 I CB 1.612 39.733 38.000 0.202 0.000 1.315 247 I HN 0.274 nan 8.210 nan 0.000 0.451 248 L N 7.837 129.164 121.223 0.173 0.000 2.283 248 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 248 L C 0.860 177.835 176.870 0.174 0.000 1.073 248 L CA 0.121 55.058 54.840 0.162 0.000 0.822 248 L CB 0.369 42.528 42.059 0.167 0.000 1.186 248 L HN 0.736 nan 8.230 nan 0.000 0.436 249 R N 2.832 123.428 120.500 0.160 0.000 2.642 249 R HA 0.356 4.696 4.340 -0.000 0.000 0.435 249 R C 0.349 176.753 176.300 0.174 0.000 1.046 249 R CA 0.385 56.593 56.100 0.180 0.000 1.103 249 R CB 0.067 30.465 30.300 0.164 0.000 1.425 249 R HN 0.725 nan 8.270 nan 0.000 0.586 250 G N 0.138 109.034 108.800 0.159 0.000 2.512 250 G HA2 0.131 4.091 3.960 -0.000 0.000 0.240 250 G HA3 0.131 4.091 3.960 -0.000 0.000 0.240 250 G C 0.166 175.126 174.900 0.099 0.000 1.246 250 G CA -0.061 45.120 45.100 0.136 0.000 0.919 250 G HN 1.239 nan 8.290 nan 0.000 0.577 251 G N -2.195 106.658 108.800 0.088 0.000 2.325 251 G HA2 0.439 4.399 3.960 -0.000 0.000 0.285 251 G HA3 0.439 4.399 3.960 -0.000 0.000 0.285 251 G C 0.369 175.302 174.900 0.055 0.000 1.303 251 G CA 0.451 45.590 45.100 0.066 0.000 0.970 251 G HN 1.127 nan 8.290 nan 0.000 0.490 252 K N -0.004 120.421 120.400 0.042 0.000 2.097 252 K HA 0.036 4.356 4.320 -0.000 0.000 0.206 252 K C 2.265 178.883 176.600 0.031 0.000 1.049 252 K CA 1.303 57.611 56.287 0.035 0.000 0.933 252 K CB -0.079 32.438 32.500 0.027 0.000 0.717 252 K HN 0.250 nan 8.250 nan 0.000 0.442 253 K N 0.361 120.779 120.400 0.030 0.000 2.442 253 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 253 K C 0.757 177.371 176.600 0.023 0.000 1.042 253 K CA 0.864 57.166 56.287 0.024 0.000 0.958 253 K CB 0.187 32.700 32.500 0.023 0.000 0.766 253 K HN 0.382 nan 8.250 nan 0.000 0.474 254 G N -0.027 108.793 108.800 0.033 0.000 2.384 254 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.668 254 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.668 254 G C -0.503 174.424 174.900 0.046 0.000 1.280 254 G CA -0.516 44.603 45.100 0.032 0.000 0.992 254 G HN 0.020 nan 8.290 nan 0.000 0.512 255 T N 0.503 115.080 114.554 0.039 0.000 2.802 255 T HA 0.460 4.810 4.350 -0.000 0.000 0.305 255 T C 0.864 175.566 174.700 0.003 0.000 1.053 255 T CA 0.843 62.979 62.100 0.061 0.000 1.058 255 T CB 0.067 68.954 68.868 0.031 0.000 0.988 255 T HN 1.601 nan 8.240 nan 0.000 0.539 256 N N 1.447 120.176 118.700 0.049 0.000 2.581 256 N HA 0.046 4.786 4.740 -0.000 0.000 0.274 256 N C -0.644 174.920 175.510 0.091 0.000 1.629 256 N CA -0.527 52.535 53.050 0.021 0.000 0.884 256 N CB -0.767 37.758 38.487 0.064 0.000 1.423 256 N HN 0.727 nan 8.380 nan 0.000 0.507 257 Y N -1.306 119.036 120.300 0.070 0.000 2.557 257 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 257 Y C -0.369 175.566 175.900 0.058 0.000 1.164 257 Y CA -1.173 56.978 58.100 0.085 0.000 1.218 257 Y CB -0.018 38.511 38.460 0.116 0.000 1.210 257 Y HN 0.002 nan 8.280 nan 0.000 0.529 258 D N 0.671 120.927 120.400 -0.240 0.000 2.348 258 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 258 D C 1.117 177.393 176.300 -0.041 0.000 1.110 258 D CA 0.133 54.031 54.000 -0.171 0.000 0.967 258 D CB 2.071 42.713 40.800 -0.262 0.000 1.139 258 D HN 0.186 nan 8.370 nan 0.000 0.466 259 A N 1.156 123.965 122.820 -0.018 0.000 1.940 259 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 259 A C 2.129 179.709 177.584 -0.005 0.000 1.176 259 A CA 1.829 53.867 52.037 0.003 0.000 0.631 259 A CB -0.614 18.389 19.000 0.004 0.000 0.814 259 A HN 0.679 nan 8.150 nan 0.000 0.446 260 K N -0.574 119.812 120.400 -0.024 0.000 2.025 260 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 260 K C 2.413 179.005 176.600 -0.013 0.000 1.049 260 K CA 1.352 57.627 56.287 -0.019 0.000 0.933 260 K CB -0.157 32.325 32.500 -0.030 0.000 0.714 260 K HN 0.417 nan 8.250 nan 0.000 0.438 261 S N 0.135 115.820 115.700 -0.025 0.000 2.348 261 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 261 S C 1.909 176.520 174.600 0.019 0.000 1.033 261 S CA 1.383 59.579 58.200 -0.007 0.000 1.010 261 S CB -0.238 62.950 63.200 -0.020 0.000 0.891 261 S HN 0.097 nan 8.310 nan 0.000 0.442 262 V N 2.141 122.072 119.914 0.027 0.000 2.282 262 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 262 V C 2.606 178.722 176.094 0.037 0.000 1.057 262 V CA 1.913 64.240 62.300 0.046 0.000 1.032 262 V CB -1.233 30.622 31.823 0.054 0.000 0.645 262 V HN 0.564 nan 8.190 nan 0.000 0.447 263 A N -0.635 122.200 122.820 0.025 0.000 1.972 263 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 263 A C 2.161 179.758 177.584 0.022 0.000 1.169 263 A CA 1.937 53.986 52.037 0.021 0.000 0.635 263 A CB -0.436 18.572 19.000 0.013 0.000 0.810 263 A HN 0.674 nan 8.150 nan 0.000 0.446 264 E N -0.337 119.875 120.200 0.021 0.000 2.107 264 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 264 E C 2.309 178.927 176.600 0.030 0.000 0.982 264 E CA 0.731 57.144 56.400 0.021 0.000 0.809 264 E CB -0.238 29.471 29.700 0.016 0.000 0.756 264 E HN 0.626 nan 8.360 nan 0.000 0.459 265 A N 2.168 125.011 122.820 0.039 0.000 1.855 265 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 265 A C 1.960 179.575 177.584 0.051 0.000 1.191 265 A CA 1.310 53.378 52.037 0.051 0.000 0.613 265 A CB -0.292 18.748 19.000 0.067 0.000 0.829 265 A HN 0.029 nan 8.150 nan 0.000 0.442 266 K N 0.013 120.442 120.400 0.049 0.000 2.160 266 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 266 K C 2.076 178.699 176.600 0.039 0.000 1.047 266 K CA 1.183 57.498 56.287 0.046 0.000 0.930 266 K CB -0.388 32.136 32.500 0.040 0.000 0.720 266 K HN 0.446 nan 8.250 nan 0.000 0.450 267 A N 1.340 124.180 122.820 0.033 0.000 2.067 267 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 267 A C 1.794 179.396 177.584 0.029 0.000 1.158 267 A CA 1.099 53.153 52.037 0.028 0.000 0.661 267 A CB -0.168 18.846 19.000 0.023 0.000 0.801 267 A HN 0.336 nan 8.150 nan 0.000 0.452 268 Q N -0.761 119.059 119.800 0.035 0.000 2.384 268 Q HA 0.281 4.621 4.340 -0.000 0.000 0.207 268 Q C -0.327 175.697 176.000 0.040 0.000 0.904 268 Q CA -0.207 55.616 55.803 0.034 0.000 0.933 268 Q CB 0.208 28.967 28.738 0.035 0.000 1.077 268 Q HN 0.535 nan 8.270 nan 0.000 0.522 269 L N 4.071 125.322 121.223 0.048 0.000 2.361 269 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 269 L C -1.823 175.076 176.870 0.048 0.000 1.113 269 L CA -1.531 53.343 54.840 0.056 0.000 0.849 269 L CB 0.002 42.101 42.059 0.066 0.000 1.155 269 L HN -0.011 nan 8.230 nan 0.000 0.452 270 P HA 0.139 nan 4.420 nan 0.000 0.274 270 P C -0.663 176.663 177.300 0.044 0.000 1.256 270 P CA -0.633 62.492 63.100 0.042 0.000 0.795 270 P CB 0.839 32.564 31.700 0.042 0.000 1.038 271 A N 0.407 123.249 122.820 0.037 0.000 2.545 271 A HA 0.409 4.729 4.320 -0.000 0.000 0.253 271 A C 1.286 178.894 177.584 0.039 0.000 1.074 271 A CA 0.715 52.773 52.037 0.035 0.000 0.760 271 A CB -1.660 17.357 19.000 0.028 0.000 1.005 271 A HN 0.953 nan 8.150 nan 0.000 0.506 272 G N 2.315 111.141 108.800 0.043 0.000 2.141 272 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.195 272 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.195 272 G C 0.237 175.178 174.900 0.068 0.000 1.012 272 G CA 0.105 45.235 45.100 0.049 0.000 0.696 272 G HN 1.039 nan 8.290 nan 0.000 0.508 273 S N 0.167 115.911 115.700 0.074 0.000 2.672 273 S HA 0.659 5.129 4.470 -0.000 0.000 0.276 273 S C 0.557 175.221 174.600 0.108 0.000 1.207 273 S CA -0.711 57.548 58.200 0.099 0.000 1.002 273 S CB 1.027 64.283 63.200 0.093 0.000 0.998 273 S HN 0.440 nan 8.310 nan 0.000 0.542 274 N N 0.260 119.049 118.700 0.147 0.000 2.491 274 N HA 0.401 5.141 4.740 -0.000 0.000 0.279 274 N C 0.272 175.841 175.510 0.098 0.000 1.236 274 N CA -0.410 52.717 53.050 0.130 0.000 0.982 274 N CB 0.316 38.921 38.487 0.197 0.000 1.194 274 N HN 0.684 nan 8.380 nan 0.000 0.582 275 G N 0.124 108.936 108.800 0.019 0.000 2.442 275 G HA2 0.396 4.356 3.960 -0.000 0.000 0.249 275 G HA3 0.396 4.356 3.960 -0.000 0.000 0.249 275 G C 0.146 175.044 174.900 -0.003 0.000 1.263 275 G CA -0.241 44.851 45.100 -0.014 0.000 0.846 275 G HN 0.406 nan 8.290 nan 0.000 0.555 276 L N 0.903 122.159 121.223 0.055 0.000 2.439 276 L HA 0.764 5.104 4.340 -0.000 0.000 0.261 276 L C 0.318 177.230 176.870 0.071 0.000 1.153 276 L CA -0.931 53.987 54.840 0.130 0.000 0.808 276 L CB 1.058 43.202 42.059 0.141 0.000 1.126 276 L HN 0.530 nan 8.230 nan 0.000 0.460 277 M N 2.514 122.220 119.600 0.177 0.000 2.436 277 M HA 0.636 5.116 4.480 -0.000 0.000 0.331 277 M C -1.442 174.933 176.300 0.126 0.000 1.135 277 M CA -0.456 54.910 55.300 0.110 0.000 0.987 277 M CB 1.590 34.324 32.600 0.223 0.000 1.687 277 M HN 0.657 nan 8.290 nan 0.000 0.445 278 I N 3.020 123.623 120.570 0.054 0.000 2.406 278 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 278 I C -0.881 175.225 176.117 -0.018 0.000 0.999 278 I CA -0.733 60.621 61.300 0.091 0.000 1.124 278 I CB 1.705 39.812 38.000 0.179 0.000 1.289 278 I HN 0.596 nan 8.210 nan 0.000 0.441 279 D N 5.296 125.743 120.400 0.079 0.000 2.280 279 D HA 0.138 4.777 4.640 -0.000 0.000 0.243 279 D C 0.296 176.687 176.300 0.153 0.000 1.129 279 D CA 0.001 54.036 54.000 0.059 0.000 0.848 279 D CB 0.901 41.800 40.800 0.165 0.000 1.107 279 D HN 0.268 nan 8.370 nan 0.000 0.471 280 Y N 1.312 121.592 120.300 -0.032 0.000 2.475 280 Y HA 0.078 4.628 4.550 -0.000 0.000 0.289 280 Y C 1.453 177.287 175.900 -0.110 0.000 1.121 280 Y CA -0.084 57.936 58.100 -0.133 0.000 1.257 280 Y CB -0.357 38.017 38.460 -0.143 0.000 1.026 280 Y HN 0.189 nan 8.280 nan 0.000 0.555 281 S N -1.219 114.518 115.700 0.061 0.000 2.590 281 S HA 0.299 4.768 4.470 -0.000 0.000 0.282 281 S C -0.003 174.571 174.600 -0.042 0.000 1.136 281 S CA -0.320 57.819 58.200 -0.102 0.000 1.030 281 S CB 1.036 64.008 63.200 -0.380 0.000 1.195 281 S HN 0.367 nan 8.310 nan 0.000 0.506 282 H N 0.188 119.302 119.070 0.073 0.000 1.452 282 H HA -0.230 4.326 4.556 -0.000 0.000 0.090 282 H C 1.708 177.086 175.328 0.082 0.000 0.629 282 H CA 1.276 57.367 56.048 0.072 0.000 1.901 282 H CB -1.780 28.022 29.762 0.066 0.000 2.257 282 H HN 0.773 nan 8.280 nan 0.000 0.961 283 G N 0.939 109.888 108.800 0.248 0.000 2.471 283 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 283 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 283 G C 1.349 176.352 174.900 0.172 0.000 1.125 283 G CA 1.157 46.359 45.100 0.171 0.000 0.775 283 G HN 0.486 nan 8.290 nan 0.000 0.548 284 N N 0.031 118.848 118.700 0.195 0.000 2.373 284 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 284 N C 2.034 177.621 175.510 0.127 0.000 1.082 284 N CA 0.559 53.751 53.050 0.236 0.000 0.885 284 N CB 0.375 39.023 38.487 0.268 0.000 0.977 284 N HN 0.216 nan 8.380 nan 0.000 0.462 285 S N 0.685 116.435 115.700 0.083 0.000 2.461 285 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 285 S C 0.624 175.254 174.600 0.050 0.000 1.005 285 S CA 0.173 58.395 58.200 0.035 0.000 0.942 285 S CB -0.423 62.788 63.200 0.019 0.000 0.776 285 S HN 0.480 nan 8.310 nan 0.000 0.514 286 N N 0.536 119.285 118.700 0.081 0.000 2.740 286 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 286 N C -0.148 175.393 175.510 0.052 0.000 1.062 286 N CA 0.807 53.900 53.050 0.073 0.000 0.704 286 N CB -0.848 37.682 38.487 0.072 0.000 0.968 286 N HN 0.527 nan 8.380 nan 0.000 0.547 287 K N -2.745 117.691 120.400 0.060 0.000 3.587 287 K HA -0.235 4.085 4.320 -0.000 0.000 0.294 287 K C -0.716 175.915 176.600 0.051 0.000 1.279 287 K CA 1.588 57.909 56.287 0.057 0.000 1.004 287 K CB -0.824 31.705 32.500 0.047 0.000 1.276 287 K HN 0.477 nan 8.250 nan 0.000 0.459 288 D N -0.053 120.363 120.400 0.026 0.000 2.593 288 D HA 0.213 4.852 4.640 -0.000 0.000 0.251 288 D C 0.534 176.819 176.300 -0.025 0.000 1.140 288 D CA -0.843 53.142 54.000 -0.025 0.000 0.855 288 D CB 0.825 41.570 40.800 -0.092 0.000 1.267 288 D HN 0.025 nan 8.370 nan 0.000 0.532 289 F N 3.174 123.111 119.950 -0.022 0.000 2.699 289 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 289 F C 1.382 177.161 175.800 -0.034 0.000 1.154 289 F CA 0.258 58.237 58.000 -0.035 0.000 1.457 289 F CB -0.121 38.861 39.000 -0.030 0.000 1.106 289 F HN 0.183 nan 8.300 nan 0.000 0.585 290 R N 0.497 120.625 120.500 -0.621 0.000 2.276 290 R HA 0.039 4.379 4.340 -0.000 0.000 0.203 290 R C 0.894 177.067 176.300 -0.212 0.000 1.017 290 R CA 0.650 56.463 56.100 -0.479 0.000 1.010 290 R CB -0.478 29.514 30.300 -0.514 0.000 0.900 290 R HN 0.314 nan 8.270 nan 0.000 0.469 291 N N 0.843 119.451 118.700 -0.154 0.000 2.412 291 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 291 N C 1.241 176.659 175.510 -0.153 0.000 1.101 291 N CA 0.395 53.373 53.050 -0.121 0.000 0.881 291 N CB 0.222 38.664 38.487 -0.075 0.000 0.969 291 N HN 0.343 nan 8.380 nan 0.000 0.459 292 Q N 0.896 120.634 119.800 -0.104 0.000 2.045 292 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 292 Q C -0.721 175.115 176.000 -0.274 0.000 0.991 292 Q CA 1.564 57.295 55.803 -0.119 0.000 0.851 292 Q CB -1.034 27.727 28.738 0.037 0.000 0.911 292 Q HN 0.382 nan 8.270 nan 0.000 0.418 293 P HA -0.153 nan 4.420 nan 0.000 0.220 293 P C 0.395 177.546 177.300 -0.249 0.000 1.148 293 P CA 1.376 64.353 63.100 -0.205 0.000 0.803 293 P CB -0.048 31.583 31.700 -0.114 0.000 0.782 294 K N -0.431 119.836 120.400 -0.221 0.000 2.366 294 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 294 K C 1.942 178.395 176.600 -0.245 0.000 1.044 294 K CA 0.613 56.797 56.287 -0.170 0.000 0.973 294 K CB -0.227 32.212 32.500 -0.102 0.000 0.767 294 K HN 0.078 nan 8.250 nan 0.000 0.475 295 V N 1.439 121.042 119.914 -0.518 0.000 2.500 295 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 295 V C 2.001 177.589 176.094 -0.844 0.000 1.039 295 V CA 1.466 63.193 62.300 -0.955 0.000 1.053 295 V CB -0.518 30.548 31.823 -1.262 0.000 0.695 295 V HN 0.330 nan 8.190 nan 0.000 0.463 296 N N 1.074 119.193 118.700 -0.970 0.000 2.069 296 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 296 N C 1.489 176.831 175.510 -0.279 0.000 1.031 296 N CA 1.966 54.582 53.050 -0.724 0.000 0.852 296 N CB -0.238 37.976 38.487 -0.454 0.000 1.018 296 N HN 0.440 nan 8.380 nan 0.000 0.423 297 D N -0.578 119.698 120.400 -0.207 0.000 2.144 297 D HA -0.090 4.549 4.640 -0.000 0.000 0.199 297 D C 1.898 178.174 176.300 -0.041 0.000 0.984 297 D CA 0.847 54.790 54.000 -0.094 0.000 0.834 297 D CB -0.164 40.591 40.800 -0.074 0.000 0.955 297 D HN 0.183 nan 8.370 nan 0.000 0.465 298 V N 0.679 120.585 119.914 -0.015 0.000 2.591 298 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 298 V C 2.554 178.707 176.094 0.098 0.000 1.053 298 V CA 0.709 63.061 62.300 0.086 0.000 1.068 298 V CB -0.075 31.909 31.823 0.268 0.000 0.689 298 V HN 0.036 nan 8.190 nan 0.000 0.462 299 V N -1.177 118.777 119.914 0.068 0.000 2.346 299 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 299 V C 2.528 178.669 176.094 0.078 0.000 1.037 299 V CA 1.896 64.267 62.300 0.118 0.000 1.029 299 V CB -0.561 31.383 31.823 0.201 0.000 0.663 299 V HN 0.598 nan 8.190 nan 0.000 0.454 300 C N 0.087 119.413 119.300 0.042 0.000 2.403 300 C HA -0.211 4.249 4.460 -0.000 0.000 0.277 300 C C 2.738 177.742 174.990 0.023 0.000 1.248 300 C CA 1.577 60.613 59.018 0.030 0.000 1.762 300 C CB -0.973 26.770 27.740 0.005 0.000 2.014 300 C HN 0.709 nan 8.230 nan 0.000 0.486 301 E N 0.641 120.854 120.200 0.021 0.000 2.049 301 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 301 E C 2.163 178.777 176.600 0.023 0.000 1.007 301 E CA 1.620 58.031 56.400 0.018 0.000 0.809 301 E CB -0.239 29.473 29.700 0.019 0.000 0.749 301 E HN 0.707 nan 8.360 nan 0.000 0.450 302 Q N 0.137 119.959 119.800 0.036 0.000 2.084 302 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 302 Q C 2.428 178.446 176.000 0.030 0.000 0.978 302 Q CA 1.593 57.417 55.803 0.036 0.000 0.844 302 Q CB -0.172 28.597 28.738 0.052 0.000 0.898 302 Q HN 0.424 nan 8.270 nan 0.000 0.426 303 I N 1.005 121.596 120.570 0.033 0.000 2.090 303 I HA -0.278 3.892 4.170 -0.000 0.000 0.236 303 I C 2.488 178.613 176.117 0.015 0.000 1.064 303 I CA 1.064 62.379 61.300 0.024 0.000 1.324 303 I CB -0.576 37.440 38.000 0.027 0.000 1.044 303 I HN 0.158 nan 8.210 nan 0.000 0.399 304 A N 0.353 123.181 122.820 0.012 0.000 2.084 304 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 304 A C 1.845 179.433 177.584 0.006 0.000 1.161 304 A CA 1.802 53.843 52.037 0.006 0.000 0.653 304 A CB -0.717 18.285 19.000 0.004 0.000 0.802 304 A HN 0.512 nan 8.150 nan 0.000 0.457 305 N N -0.950 117.755 118.700 0.009 0.000 2.314 305 N HA 0.179 4.918 4.740 -0.000 0.000 0.200 305 N C 0.851 176.366 175.510 0.008 0.000 1.135 305 N CA 0.888 53.943 53.050 0.008 0.000 0.835 305 N CB 0.442 38.934 38.487 0.009 0.000 0.989 305 N HN 0.629 nan 8.380 nan 0.000 0.478 306 G N 1.449 110.254 108.800 0.008 0.000 2.131 306 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.201 306 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.201 306 G C -0.195 174.711 174.900 0.010 0.000 1.000 306 G CA -0.302 44.802 45.100 0.008 0.000 0.680 306 G HN 0.300 nan 8.290 nan 0.000 0.514 307 E N 0.945 121.153 120.200 0.014 0.000 2.044 307 E HA 0.444 4.794 4.350 -0.000 0.000 0.282 307 E C 1.162 177.770 176.600 0.014 0.000 1.031 307 E CA -0.675 55.735 56.400 0.018 0.000 0.824 307 E CB 0.045 29.761 29.700 0.026 0.000 1.076 307 E HN 0.202 nan 8.360 nan 0.000 0.395 308 N N 3.407 122.113 118.700 0.010 0.000 2.336 308 N HA 0.026 4.766 4.740 -0.000 0.000 0.189 308 N C 0.696 176.208 175.510 0.003 0.000 1.113 308 N CA 0.689 53.741 53.050 0.004 0.000 0.858 308 N CB 0.578 39.067 38.487 0.002 0.000 0.970 308 N HN 0.488 nan 8.380 nan 0.000 0.471 309 A N 0.628 123.456 122.820 0.013 0.000 2.072 309 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 309 A C 1.084 178.677 177.584 0.015 0.000 1.156 309 A CA 0.132 52.179 52.037 0.018 0.000 0.701 309 A CB -0.137 18.882 19.000 0.031 0.000 0.816 309 A HN 0.147 nan 8.150 nan 0.000 0.458 310 I N 2.028 122.608 120.570 0.016 0.000 2.293 310 I HA 0.032 4.202 4.170 -0.000 0.000 0.299 310 I C 1.388 177.490 176.117 -0.024 0.000 1.153 310 I CA 0.247 61.556 61.300 0.014 0.000 1.302 310 I CB 0.619 38.643 38.000 0.040 0.000 1.460 310 I HN 0.315 nan 8.210 nan 0.000 0.552 311 T N 0.621 115.136 114.554 -0.065 0.000 3.044 311 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 311 T C 0.718 175.321 174.700 -0.161 0.000 1.081 311 T CA -0.002 62.029 62.100 -0.115 0.000 1.040 311 T CB 0.441 69.216 68.868 -0.155 0.000 0.962 311 T HN 0.599 nan 8.240 nan 0.000 0.506 312 G N 0.525 109.233 108.800 -0.154 0.000 2.677 312 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 312 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 312 G C -1.537 173.274 174.900 -0.149 0.000 1.435 312 G CA -0.254 44.736 45.100 -0.183 0.000 0.826 312 G HN 0.897 nan 8.290 nan 0.000 0.491 313 V N -2.038 117.748 119.914 -0.213 0.000 3.114 313 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 313 V C -0.688 175.184 176.094 -0.370 0.000 1.168 313 V CA -1.153 60.940 62.300 -0.345 0.000 1.015 313 V CB 1.962 33.466 31.823 -0.532 0.000 1.050 313 V HN 1.046 nan 8.190 nan 0.000 0.433 314 M N 3.383 122.724 119.600 -0.432 0.000 2.383 314 M HA 0.755 5.235 4.480 -0.000 0.000 0.325 314 M C -1.825 174.289 176.300 -0.309 0.000 1.092 314 M CA -0.638 54.501 55.300 -0.269 0.000 0.961 314 M CB 1.693 34.239 32.600 -0.089 0.000 1.672 314 M HN 0.788 nan 8.290 nan 0.000 0.438 315 I N 3.714 124.181 120.570 -0.172 0.000 2.512 315 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 315 I C -0.790 175.300 176.117 -0.046 0.000 1.069 315 I CA -0.566 60.689 61.300 -0.075 0.000 1.056 315 I CB 2.216 40.206 38.000 -0.017 0.000 1.229 315 I HN 0.660 nan 8.210 nan 0.000 0.429 316 E N 5.519 125.689 120.200 -0.051 0.000 1.963 316 E HA 0.297 4.647 4.350 -0.000 0.000 0.274 316 E C -0.566 176.017 176.600 -0.028 0.000 1.061 316 E CA -0.297 56.051 56.400 -0.087 0.000 0.847 316 E CB 1.092 30.700 29.700 -0.154 0.000 1.083 316 E HN 0.641 nan 8.360 nan 0.000 0.402 317 S N 2.910 118.620 115.700 0.016 0.000 2.671 317 S HA 0.565 5.034 4.470 -0.000 0.000 0.299 317 S C -0.300 174.373 174.600 0.122 0.000 1.116 317 S CA -0.853 57.417 58.200 0.117 0.000 0.912 317 S CB 2.525 65.875 63.200 0.249 0.000 1.130 317 S HN 0.356 nan 8.310 nan 0.000 0.501 318 N N -0.619 118.230 118.700 0.249 0.000 3.600 318 N HA 0.497 5.237 4.740 -0.000 0.000 0.348 318 N C 0.496 176.315 175.510 0.514 0.000 1.649 318 N CA -0.496 52.687 53.050 0.222 0.000 0.710 318 N CB 0.827 39.325 38.487 0.019 0.000 2.380 318 N HN 0.632 nan 8.380 nan 0.000 0.631 319 I N 0.397 121.167 120.570 0.334 0.000 2.703 319 I HA 0.075 4.245 4.170 -0.000 0.000 0.259 319 I C 0.008 176.271 176.117 0.244 0.000 1.151 319 I CA 0.599 62.079 61.300 0.300 0.000 1.470 319 I CB 0.005 38.131 38.000 0.210 0.000 1.112 319 I HN 0.235 nan 8.210 nan 0.000 0.437 320 N N 0.834 119.631 118.700 0.162 0.000 2.509 320 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 320 N C -0.899 174.633 175.510 0.036 0.000 1.306 320 N CA -0.555 52.563 53.050 0.113 0.000 0.782 320 N CB 1.462 40.007 38.487 0.097 0.000 1.493 320 N HN 0.086 nan 8.380 nan 0.000 0.498 321 E N -0.352 119.858 120.200 0.016 0.000 2.322 321 E HA 0.570 4.920 4.350 -0.000 0.000 0.257 321 E C 0.710 177.137 176.600 -0.287 0.000 1.155 321 E CA -0.797 55.514 56.400 -0.149 0.000 0.936 321 E CB 0.590 30.361 29.700 0.119 0.000 1.130 321 E HN 0.673 nan 8.360 nan 0.000 0.465 322 G N 1.122 109.416 108.800 -0.843 0.000 2.539 322 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.256 322 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.256 322 G C -0.331 174.382 174.900 -0.312 0.000 1.233 322 G CA 0.348 45.135 45.100 -0.522 0.000 0.936 322 G HN 1.103 nan 8.290 nan 0.000 0.571 323 N N -1.284 117.340 118.700 -0.128 0.000 3.575 323 N HA 0.596 5.336 4.740 -0.000 0.000 0.343 323 N C -0.811 174.674 175.510 -0.041 0.000 1.574 323 N CA 0.340 53.343 53.050 -0.078 0.000 0.832 323 N CB 0.515 38.964 38.487 -0.063 0.000 2.151 323 N HN 1.697 nan 8.380 nan 0.000 0.552 324 Q N -1.786 117.987 119.800 -0.044 0.000 2.721 324 Q HA 0.558 4.898 4.340 -0.000 0.000 0.282 324 Q C -0.803 175.155 176.000 -0.069 0.000 0.932 324 Q CA -1.145 54.630 55.803 -0.047 0.000 0.816 324 Q CB 0.881 29.588 28.738 -0.050 0.000 1.506 324 Q HN 0.764 nan 8.270 nan 0.000 0.399 325 G N 0.636 109.399 108.800 -0.062 0.000 2.611 325 G HA2 0.527 4.487 3.960 -0.000 0.000 0.273 325 G HA3 0.527 4.487 3.960 -0.000 0.000 0.273 325 G C -0.371 174.457 174.900 -0.120 0.000 1.305 325 G CA -0.893 44.163 45.100 -0.073 0.000 1.010 325 G HN 0.520 nan 8.290 nan 0.000 0.509 326 I N 2.123 122.616 120.570 -0.129 0.000 2.359 326 I HA 0.315 4.484 4.170 -0.000 0.000 0.284 326 I C -1.829 174.203 176.117 -0.142 0.000 1.018 326 I CA -1.303 59.888 61.300 -0.182 0.000 1.173 326 I CB 1.564 39.423 38.000 -0.236 0.000 1.326 326 I HN 0.340 nan 8.210 nan 0.000 0.462 333 G N 1.302 110.068 108.800 -0.057 0.000 2.741 333 G HA2 0.549 4.509 3.960 -0.000 0.000 0.336 333 G HA3 0.549 4.509 3.960 -0.000 0.000 0.336 333 G C -0.186 174.692 174.900 -0.036 0.000 1.022 333 G CA -0.180 44.900 45.100 -0.033 0.000 1.193 333 G HN 0.313 nan 8.290 nan 0.000 0.455 334 L N 0.644 121.843 121.223 -0.040 0.000 2.448 334 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 334 L C 0.491 177.368 176.870 0.012 0.000 1.104 334 L CA -1.145 53.669 54.840 -0.043 0.000 0.800 334 L CB 1.128 43.135 42.059 -0.088 0.000 1.241 334 L HN 0.210 nan 8.230 nan 0.000 0.472 335 K N 0.591 121.002 120.400 0.018 0.000 2.248 335 K HA 0.157 4.477 4.320 -0.000 0.000 0.281 335 K C -0.917 175.746 176.600 0.106 0.000 1.054 335 K CA -0.304 56.020 56.287 0.062 0.000 0.903 335 K CB 0.205 32.730 32.500 0.042 0.000 1.077 335 K HN 0.231 nan 8.250 nan 0.000 0.474 336 Y N 3.155 123.465 120.300 0.017 0.000 2.717 336 Y HA 0.222 4.771 4.550 -0.000 0.000 0.330 336 Y C 1.413 177.328 175.900 0.024 0.000 1.217 336 Y CA 1.793 59.907 58.100 0.022 0.000 1.506 336 Y CB 0.444 38.910 38.460 0.011 0.000 1.268 336 Y HN 0.900 nan 8.280 nan 0.000 0.561 337 G N 3.344 111.999 108.800 -0.241 0.000 2.148 337 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.254 337 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.254 337 G C -0.831 174.065 174.900 -0.007 0.000 0.981 337 G CA 0.177 45.232 45.100 -0.075 0.000 0.670 337 G HN 0.775 nan 8.290 nan 0.000 0.528 338 V N 0.647 120.556 119.914 -0.007 0.000 2.540 338 V HA 0.697 4.817 4.120 -0.000 0.000 0.302 338 V C 0.995 177.111 176.094 0.036 0.000 1.035 338 V CA -0.126 62.176 62.300 0.002 0.000 0.873 338 V CB 1.664 33.492 31.823 0.008 0.000 0.992 338 V HN 0.583 nan 8.190 nan 0.000 0.428 339 S N 3.381 119.082 115.700 0.002 0.000 2.554 339 S HA 0.133 4.603 4.470 -0.000 0.000 0.290 339 S C 0.731 175.359 174.600 0.048 0.000 1.309 339 S CA 0.217 58.450 58.200 0.054 0.000 1.047 339 S CB 0.137 63.320 63.200 -0.030 0.000 0.828 339 S HN 0.693 nan 8.310 nan 0.000 0.509 340 I N 2.863 123.466 120.570 0.054 0.000 4.025 340 I HA 0.122 4.292 4.170 -0.000 0.000 0.336 340 I C 0.756 176.848 176.117 -0.041 0.000 1.390 340 I CA 0.248 61.458 61.300 -0.150 0.000 1.099 340 I CB -0.215 37.425 38.000 -0.601 0.000 1.049 340 I HN 0.863 nan 8.210 nan 0.000 0.394 341 T N -3.682 110.910 114.554 0.063 0.000 2.511 341 T HA 0.324 4.674 4.350 -0.000 0.000 0.209 341 T C -0.195 174.537 174.700 0.053 0.000 0.805 341 T CA -0.610 61.552 62.100 0.104 0.000 1.241 341 T CB 0.123 69.110 68.868 0.199 0.000 1.785 341 T HN -0.204 nan 8.240 nan 0.000 0.492 342 D N 1.722 122.158 120.400 0.060 0.000 2.429 342 D HA 0.447 5.087 4.640 -0.000 0.000 0.233 342 D C 0.058 176.328 176.300 -0.050 0.000 1.202 342 D CA 0.566 54.579 54.000 0.022 0.000 0.879 342 D CB 0.143 40.960 40.800 0.029 0.000 1.212 342 D HN 0.855 nan 8.370 nan 0.000 0.465 343 A N 1.233 124.003 122.820 -0.084 0.000 2.363 343 A HA 0.460 4.780 4.320 -0.000 0.000 0.270 343 A C -0.215 177.131 177.584 -0.397 0.000 1.121 343 A CA -0.536 51.330 52.037 -0.284 0.000 0.800 343 A CB 0.268 19.112 19.000 -0.260 0.000 1.052 343 A HN 0.632 nan 8.150 nan 0.000 0.493 344 C N 1.863 120.850 119.300 -0.521 0.000 2.595 344 C HA 0.694 5.154 4.460 -0.000 0.000 0.338 344 C C 0.591 175.324 174.990 -0.430 0.000 1.219 344 C CA -0.734 58.081 59.018 -0.338 0.000 1.811 344 C CB 0.798 28.438 27.740 -0.167 0.000 2.313 344 C HN 0.850 nan 8.230 nan 0.000 0.499 345 I N 0.894 121.439 120.570 -0.042 0.000 2.764 345 I HA 0.645 4.814 4.170 -0.000 0.000 0.294 345 I C 0.675 176.851 176.117 0.099 0.000 1.045 345 I CA 0.095 61.481 61.300 0.143 0.000 1.340 345 I CB 0.171 38.291 38.000 0.199 0.000 1.436 345 I HN 0.733 nan 8.210 nan 0.000 0.567 346 G N 2.713 111.595 108.800 0.136 0.000 2.651 346 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.260 346 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.260 346 G C 0.212 175.215 174.900 0.173 0.000 1.216 346 G CA -0.560 44.631 45.100 0.152 0.000 0.913 346 G HN 1.071 nan 8.290 nan 0.000 0.535 347 W N 0.019 121.347 121.300 0.047 0.000 2.381 347 W HA -0.112 4.548 4.660 -0.000 0.000 0.301 347 W C 1.995 178.505 176.519 -0.014 0.000 1.205 347 W CA 1.608 58.949 57.345 -0.007 0.000 1.285 347 W CB 0.087 29.518 29.460 -0.049 0.000 1.133 347 W HN 0.875 nan 8.180 nan 0.000 0.521 348 E N 0.175 120.295 120.200 -0.132 0.000 2.017 348 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 348 E C 2.018 178.473 176.600 -0.242 0.000 0.997 348 E CA 2.910 59.178 56.400 -0.220 0.000 0.804 348 E CB -0.623 29.050 29.700 -0.046 0.000 0.757 348 E HN -0.003 nan 8.360 nan 0.000 0.448 349 T N 0.173 114.658 114.554 -0.115 0.000 2.653 349 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 349 T C 1.950 176.559 174.700 -0.152 0.000 1.035 349 T CA 1.978 64.027 62.100 -0.085 0.000 1.154 349 T CB -0.800 68.073 68.868 0.008 0.000 0.862 349 T HN 0.274 nan 8.240 nan 0.000 0.441 350 T N 1.323 115.749 114.554 -0.214 0.000 2.708 350 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 350 T C 1.932 176.371 174.700 -0.435 0.000 1.037 350 T CA 1.520 63.455 62.100 -0.274 0.000 1.146 350 T CB -0.328 68.377 68.868 -0.272 0.000 0.865 350 T HN 0.563 nan 8.240 nan 0.000 0.435 351 E N 0.543 120.311 120.200 -0.720 0.000 2.118 351 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 351 E C 1.638 178.052 176.600 -0.311 0.000 0.992 351 E CA 1.369 57.394 56.400 -0.625 0.000 0.804 351 E CB 0.011 29.298 29.700 -0.690 0.000 0.741 351 E HN 0.394 nan 8.360 nan 0.000 0.458 352 D N -0.340 119.916 120.400 -0.241 0.000 2.162 352 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 352 D C 2.074 178.305 176.300 -0.115 0.000 0.967 352 D CA 0.649 54.562 54.000 -0.146 0.000 0.840 352 D CB -0.069 40.661 40.800 -0.115 0.000 0.972 352 D HN 0.106 nan 8.370 nan 0.000 0.482 353 V N 1.423 121.267 119.914 -0.117 0.000 2.287 353 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 353 V C 2.669 178.737 176.094 -0.044 0.000 1.053 353 V CA 1.248 63.508 62.300 -0.067 0.000 1.027 353 V CB -0.470 31.332 31.823 -0.035 0.000 0.646 353 V HN 0.190 nan 8.190 nan 0.000 0.447 354 L N -0.892 120.284 121.223 -0.078 0.000 2.056 354 L HA -0.118 4.221 4.340 -0.000 0.000 0.207 354 L C 2.870 179.708 176.870 -0.053 0.000 1.078 354 L CA 1.329 56.134 54.840 -0.058 0.000 0.749 354 L CB -0.609 41.395 42.059 -0.091 0.000 0.901 354 L HN 0.220 nan 8.230 nan 0.000 0.433 355 R N 0.618 121.072 120.500 -0.075 0.000 2.091 355 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 355 R C 2.170 178.445 176.300 -0.041 0.000 1.136 355 R CA 1.288 57.353 56.100 -0.058 0.000 0.959 355 R CB -0.341 29.917 30.300 -0.070 0.000 0.856 355 R HN 0.441 nan 8.270 nan 0.000 0.437 356 K N 0.435 120.810 120.400 -0.042 0.000 2.211 356 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 356 K C 2.196 178.786 176.600 -0.016 0.000 1.050 356 K CA 0.606 56.874 56.287 -0.031 0.000 0.945 356 K CB -0.055 32.421 32.500 -0.040 0.000 0.732 356 K HN 0.142 nan 8.250 nan 0.000 0.451 357 L N 0.606 121.825 121.223 -0.006 0.000 2.023 357 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 357 L C 2.487 179.356 176.870 -0.001 0.000 1.073 357 L CA 1.033 55.880 54.840 0.012 0.000 0.745 357 L CB -0.410 41.667 42.059 0.030 0.000 0.900 357 L HN 0.162 nan 8.230 nan 0.000 0.435 358 A N -0.078 122.735 122.820 -0.011 0.000 1.892 358 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 358 A C 2.427 180.004 177.584 -0.012 0.000 1.188 358 A CA 2.082 54.110 52.037 -0.014 0.000 0.631 358 A CB -0.977 18.012 19.000 -0.018 0.000 0.822 358 A HN 0.541 nan 8.150 nan 0.000 0.447 359 A N -0.262 122.550 122.820 -0.013 0.000 1.908 359 A HA 0.080 4.399 4.320 -0.000 0.000 0.218 359 A C 2.521 180.100 177.584 -0.007 0.000 1.181 359 A CA 2.407 54.437 52.037 -0.012 0.000 0.627 359 A CB -1.103 17.888 19.000 -0.015 0.000 0.818 359 A HN 1.234 nan 8.150 nan 0.000 0.445 360 A N -0.775 122.042 122.820 -0.004 0.000 1.972 360 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 360 A C 2.180 179.764 177.584 0.001 0.000 1.169 360 A CA 1.803 53.841 52.037 0.001 0.000 0.635 360 A CB -0.731 18.275 19.000 0.010 0.000 0.810 360 A HN 0.418 nan 8.150 nan 0.000 0.446 361 V N -0.463 119.450 119.914 -0.003 0.000 2.488 361 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 361 V C 2.553 178.643 176.094 -0.007 0.000 1.046 361 V CA 1.916 64.212 62.300 -0.006 0.000 1.053 361 V CB -0.748 31.068 31.823 -0.012 0.000 0.679 361 V HN 0.511 nan 8.190 nan 0.000 0.458 362 R N -0.403 120.092 120.500 -0.007 0.000 2.073 362 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 362 R C 2.457 178.754 176.300 -0.005 0.000 1.134 362 R CA 1.322 57.418 56.100 -0.007 0.000 0.952 362 R CB -0.267 30.029 30.300 -0.008 0.000 0.850 362 R HN 0.423 nan 8.270 nan 0.000 0.433 363 Q N 0.018 119.816 119.800 -0.004 0.000 2.172 363 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 363 Q C 2.014 178.013 176.000 -0.002 0.000 0.964 363 Q CA 0.888 56.690 55.803 -0.003 0.000 0.855 363 Q CB -0.113 28.623 28.738 -0.003 0.000 0.918 363 Q HN 0.227 nan 8.270 nan 0.000 0.444 364 R N 0.882 121.381 120.500 -0.001 0.000 2.081 364 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 364 R C 2.007 178.305 176.300 -0.002 0.000 1.131 364 R CA 0.975 57.075 56.100 -0.000 0.000 0.960 364 R CB 0.009 30.309 30.300 -0.000 0.000 0.856 364 R HN 0.167 nan 8.270 nan 0.000 0.436 365 R N 0.198 120.696 120.500 -0.004 0.000 2.083 365 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 365 R C 2.216 178.514 176.300 -0.003 0.000 1.137 365 R CA 1.754 57.851 56.100 -0.004 0.000 0.951 365 R CB -0.293 30.003 30.300 -0.006 0.000 0.851 365 R HN 0.179 nan 8.270 nan 0.000 0.434 366 E N 0.628 120.826 120.200 -0.003 0.000 2.023 366 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 366 E C 1.786 178.385 176.600 -0.001 0.000 1.003 366 E CA 1.638 58.037 56.400 -0.002 0.000 0.809 366 E CB -0.265 29.434 29.700 -0.002 0.000 0.755 366 E HN 0.222 nan 8.360 nan 0.000 0.449 367 V N -0.374 119.540 119.914 -0.001 0.000 3.244 367 V HA -0.098 4.022 4.120 -0.000 0.000 0.273 367 V C 0.368 176.463 176.094 0.001 0.000 1.180 367 V CA 0.969 63.270 62.300 0.000 0.000 1.182 367 V CB -0.848 30.976 31.823 0.001 0.000 0.796 367 V HN 0.078 nan 8.190 nan 0.000 0.543 368 N N 0.000 118.700 118.700 -0.000 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.050 53.050 0.000 0.000 0.885 368 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667