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 1ofa_1_B 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 NQGXXXXXXX XXKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK 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 -0.027 0.000 1.182 23 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 23 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 24 R N 0.710 121.191 120.500 -0.032 0.000 2.472 24 R HA 0.496 4.836 4.340 -0.000 0.000 0.279 24 R C -0.116 176.137 176.300 -0.079 0.000 0.953 24 R CA -0.156 55.915 56.100 -0.047 0.000 1.088 24 R CB 0.854 31.132 30.300 -0.036 0.000 1.197 24 R HN 0.354 nan 8.270 nan 0.000 0.536 25 I N 2.231 122.743 120.570 -0.097 0.000 2.301 25 I HA 0.048 4.218 4.170 -0.000 0.000 0.292 25 I C 1.534 177.535 176.117 -0.193 0.000 1.046 25 I CA -0.042 61.143 61.300 -0.192 0.000 1.282 25 I CB 1.063 38.917 38.000 -0.243 0.000 1.409 25 I HN 0.072 nan 8.210 nan 0.000 0.484 26 L N 5.473 126.581 121.223 -0.192 0.000 2.141 26 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 26 L C 1.149 177.919 176.870 -0.166 0.000 1.094 26 L CA 0.716 55.468 54.840 -0.147 0.000 0.763 26 L CB -0.258 41.733 42.059 -0.115 0.000 0.908 26 L HN 0.838 nan 8.230 nan 0.000 0.437 27 G N -2.407 106.224 108.800 -0.282 0.000 2.313 27 G HA2 0.289 4.249 3.960 -0.000 0.000 0.296 27 G HA3 0.289 4.249 3.960 -0.000 0.000 0.296 27 G C -2.086 172.550 174.900 -0.441 0.000 1.356 27 G CA -0.792 44.141 45.100 -0.278 0.000 0.833 27 G HN -0.167 nan 8.290 nan 0.000 0.552 28 Y N 0.631 120.928 120.300 -0.005 0.000 2.352 28 Y HA 0.534 5.084 4.550 -0.000 0.000 0.339 28 Y C -0.054 175.848 175.900 0.004 0.000 0.992 28 Y CA -0.681 57.418 58.100 -0.002 0.000 1.100 28 Y CB 2.112 40.573 38.460 0.001 0.000 1.192 28 Y HN 0.298 nan 8.280 nan 0.000 0.458 29 D N 4.187 124.673 120.400 0.143 0.000 2.252 29 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 29 D C -2.338 174.017 176.300 0.091 0.000 1.009 29 D CA -1.312 52.744 54.000 0.093 0.000 0.870 29 D CB 1.711 42.547 40.800 0.060 0.000 1.251 29 D HN 0.340 nan 8.370 nan 0.000 0.460 30 P HA 0.232 nan 4.420 nan 0.000 0.271 30 P C -0.842 176.491 177.300 0.056 0.000 1.218 30 P CA -0.543 62.592 63.100 0.059 0.000 0.780 30 P CB 0.855 32.583 31.700 0.047 0.000 0.901 31 L N 1.962 123.222 121.223 0.062 0.000 2.381 31 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 31 L C -0.275 176.652 176.870 0.095 0.000 0.988 31 L CA -0.882 54.001 54.840 0.072 0.000 0.824 31 L CB 1.526 43.637 42.059 0.087 0.000 1.263 31 L HN 0.575 nan 8.230 nan 0.000 0.410 32 A N 3.225 126.103 122.820 0.096 0.000 2.531 32 A HA 0.471 4.791 4.320 -0.000 0.000 0.236 32 A C 0.499 178.216 177.584 0.222 0.000 1.062 32 A CA 0.450 52.563 52.037 0.126 0.000 0.760 32 A CB -0.245 18.818 19.000 0.106 0.000 0.995 32 A HN 0.969 nan 8.150 nan 0.000 0.501 33 S N 2.458 118.239 115.700 0.135 0.000 2.614 33 S HA 0.398 4.868 4.470 -0.000 0.000 0.265 33 S C -1.905 172.655 174.600 -0.066 0.000 1.303 33 S CA -0.809 57.420 58.200 0.049 0.000 1.000 33 S CB 0.566 63.750 63.200 -0.027 0.000 0.935 33 S HN 0.442 nan 8.310 nan 0.000 0.551 34 P HA -0.114 nan 4.420 nan 0.000 0.214 34 P C 1.701 178.825 177.300 -0.292 0.000 1.163 34 P CA 2.207 64.837 63.100 -0.783 0.000 0.889 34 P CB -0.358 30.865 31.700 -0.795 0.000 0.790 35 A N -0.915 121.730 122.820 -0.292 0.000 1.948 35 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 35 A C 2.184 179.694 177.584 -0.123 0.000 1.177 35 A CA 1.731 53.621 52.037 -0.245 0.000 0.636 35 A CB -1.703 17.020 19.000 -0.463 0.000 0.815 35 A HN 0.171 nan 8.150 nan 0.000 0.449 36 L N -0.685 120.492 121.223 -0.076 0.000 2.027 36 L HA -0.060 4.279 4.340 -0.000 0.000 0.206 36 L C 2.236 179.122 176.870 0.027 0.000 1.074 36 L CA 1.608 56.446 54.840 -0.004 0.000 0.745 36 L CB -0.378 41.699 42.059 0.029 0.000 0.898 36 L HN 0.408 nan 8.230 nan 0.000 0.433 37 L N -0.862 120.403 121.223 0.069 0.000 2.093 37 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 37 L C 2.487 179.395 176.870 0.062 0.000 1.085 37 L CA 1.502 56.403 54.840 0.102 0.000 0.755 37 L CB -0.350 41.851 42.059 0.236 0.000 0.904 37 L HN 0.509 nan 8.230 nan 0.000 0.435 38 Q N -1.212 118.606 119.800 0.031 0.000 2.226 38 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 38 Q C 2.105 178.112 176.000 0.013 0.000 0.975 38 Q CA 1.219 57.032 55.803 0.017 0.000 0.866 38 Q CB 0.095 28.825 28.738 -0.014 0.000 0.915 38 Q HN 0.406 nan 8.270 nan 0.000 0.440 39 V N 0.512 120.430 119.914 0.006 0.000 2.535 39 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 39 V C 1.933 178.037 176.094 0.018 0.000 1.045 39 V CA 1.424 63.730 62.300 0.010 0.000 1.058 39 V CB -0.262 31.564 31.823 0.005 0.000 0.689 39 V HN 0.332 nan 8.190 nan 0.000 0.461 40 Q N -0.371 119.443 119.800 0.023 0.000 2.167 40 Q HA 0.071 4.411 4.340 -0.000 0.000 0.202 40 Q C 0.482 176.497 176.000 0.025 0.000 0.970 40 Q CA 1.036 56.854 55.803 0.024 0.000 0.855 40 Q CB 0.202 28.956 28.738 0.028 0.000 0.911 40 Q HN 0.516 nan 8.270 nan 0.000 0.438 41 I N 1.838 122.426 120.570 0.030 0.000 2.782 41 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 41 I C -2.456 173.682 176.117 0.036 0.000 1.247 41 I CA -2.134 59.185 61.300 0.032 0.000 1.062 41 I CB 1.333 39.352 38.000 0.033 0.000 1.421 41 I HN -0.136 nan 8.210 nan 0.000 0.558 42 P HA 0.235 nan 4.420 nan 0.000 0.275 42 P C -0.209 177.113 177.300 0.036 0.000 1.228 42 P CA -0.250 62.867 63.100 0.030 0.000 0.786 42 P CB 1.056 32.770 31.700 0.023 0.000 0.927 43 A N 2.304 125.147 122.820 0.039 0.000 2.371 43 A HA 0.484 4.804 4.320 -0.000 0.000 0.257 43 A C 0.799 178.402 177.584 0.032 0.000 1.089 43 A CA -0.057 52.005 52.037 0.043 0.000 0.794 43 A CB -0.518 18.510 19.000 0.047 0.000 1.029 43 A HN 0.650 nan 8.150 nan 0.000 0.488 44 T N 0.020 114.592 114.554 0.030 0.000 2.849 44 T HA 0.395 4.744 4.350 -0.000 0.000 0.284 44 T C -1.884 172.828 174.700 0.020 0.000 1.004 44 T CA -1.208 60.905 62.100 0.022 0.000 1.021 44 T CB 0.614 69.494 68.868 0.020 0.000 1.013 44 T HN 0.316 nan 8.240 nan 0.000 0.527 45 P HA -0.069 nan 4.420 nan 0.000 0.216 45 P C 1.628 178.936 177.300 0.014 0.000 1.150 45 P CA 1.190 64.299 63.100 0.015 0.000 0.843 45 P CB -0.219 31.489 31.700 0.013 0.000 0.787 46 T N -1.108 113.453 114.554 0.012 0.000 2.746 46 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 46 T C 1.984 176.689 174.700 0.009 0.000 1.039 46 T CA 1.689 63.794 62.100 0.009 0.000 1.142 46 T CB -0.945 67.927 68.868 0.007 0.000 0.866 46 T HN 0.083 nan 8.240 nan 0.000 0.444 47 S N 1.227 116.935 115.700 0.013 0.000 2.359 47 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 47 S C 1.952 176.559 174.600 0.013 0.000 1.039 47 S CA 0.958 59.167 58.200 0.014 0.000 1.042 47 S CB -0.485 62.732 63.200 0.028 0.000 0.915 47 S HN 0.165 nan 8.310 nan 0.000 0.439 48 L N 1.465 122.700 121.223 0.019 0.000 2.046 48 L HA -0.019 4.320 4.340 -0.000 0.000 0.208 48 L C 2.491 179.372 176.870 0.018 0.000 1.077 48 L CA 1.670 56.523 54.840 0.022 0.000 0.747 48 L CB -1.309 40.765 42.059 0.025 0.000 0.896 48 L HN 0.207 nan 8.230 nan 0.000 0.432 49 E N -0.755 119.453 120.200 0.014 0.000 2.106 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 49 E C 2.119 178.723 176.600 0.007 0.000 0.984 49 E CA 1.571 57.978 56.400 0.012 0.000 0.806 49 E CB -0.179 29.527 29.700 0.010 0.000 0.750 49 E HN 0.391 nan 8.360 nan 0.000 0.458 50 T N 0.276 114.831 114.554 0.001 0.000 2.708 50 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 50 T C 1.800 176.491 174.700 -0.014 0.000 1.037 50 T CA 1.726 63.821 62.100 -0.008 0.000 1.146 50 T CB -0.533 68.327 68.868 -0.013 0.000 0.865 50 T HN 0.334 nan 8.240 nan 0.000 0.435 51 A N 1.515 124.326 122.820 -0.016 0.000 1.883 51 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 51 A C 2.252 179.839 177.584 0.005 0.000 1.186 51 A CA 1.910 53.933 52.037 -0.025 0.000 0.624 51 A CB -0.529 18.457 19.000 -0.023 0.000 0.822 51 A HN 0.317 nan 8.150 nan 0.000 0.444 52 K N -0.431 119.982 120.400 0.022 0.000 2.020 52 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 52 K C 2.270 178.885 176.600 0.026 0.000 1.050 52 K CA 1.965 58.273 56.287 0.035 0.000 0.929 52 K CB -0.308 32.211 32.500 0.032 0.000 0.714 52 K HN 0.540 nan 8.250 nan 0.000 0.443 53 R N -0.432 120.076 120.500 0.012 0.000 2.081 53 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 53 R C 2.204 178.506 176.300 0.002 0.000 1.131 53 R CA 1.841 57.945 56.100 0.006 0.000 0.960 53 R CB -0.680 29.621 30.300 0.000 0.000 0.856 53 R HN 0.328 nan 8.270 nan 0.000 0.436 54 G N 0.561 109.361 108.800 -0.001 0.000 2.442 54 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 54 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 54 G C 1.395 176.306 174.900 0.019 0.000 1.141 54 G CA 0.733 45.832 45.100 -0.002 0.000 0.763 54 G HN 0.340 nan 8.290 nan 0.000 0.554 55 R N -0.122 120.401 120.500 0.038 0.000 2.066 55 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 55 R C 2.812 179.126 176.300 0.023 0.000 1.131 55 R CA 0.969 57.113 56.100 0.073 0.000 0.955 55 R CB -0.303 30.069 30.300 0.121 0.000 0.851 55 R HN 0.246 nan 8.270 nan 0.000 0.432 56 R N 0.930 121.438 120.500 0.012 0.000 2.083 56 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 56 R C 2.194 178.473 176.300 -0.034 0.000 1.137 56 R CA 1.757 57.850 56.100 -0.012 0.000 0.951 56 R CB -0.221 30.079 30.300 -0.000 0.000 0.851 56 R HN 0.388 nan 8.270 nan 0.000 0.434 57 E N 0.262 120.447 120.200 -0.025 0.000 2.077 57 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 57 E C 2.074 178.640 176.600 -0.057 0.000 0.989 57 E CA 1.111 57.489 56.400 -0.037 0.000 0.800 57 E CB -0.123 29.558 29.700 -0.030 0.000 0.746 57 E HN 0.367 nan 8.360 nan 0.000 0.452 58 A N 1.242 124.035 122.820 -0.045 0.000 1.933 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 58 A C 2.173 179.687 177.584 -0.116 0.000 1.175 58 A CA 1.064 53.063 52.037 -0.064 0.000 0.628 58 A CB -0.573 18.442 19.000 0.025 0.000 0.814 58 A HN 0.135 nan 8.150 nan 0.000 0.444 59 I N -0.201 120.286 120.570 -0.139 0.000 2.226 59 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 59 I C 1.793 177.805 176.117 -0.175 0.000 1.100 59 I CA 1.487 62.622 61.300 -0.276 0.000 1.374 59 I CB -0.391 37.354 38.000 -0.425 0.000 1.057 59 I HN 0.218 nan 8.210 nan 0.000 0.413 60 D N 0.765 121.097 120.400 -0.113 0.000 2.144 60 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 60 D C 2.225 178.480 176.300 -0.075 0.000 0.978 60 D CA 1.249 55.206 54.000 -0.073 0.000 0.833 60 D CB -0.066 40.704 40.800 -0.050 0.000 0.961 60 D HN 0.331 nan 8.370 nan 0.000 0.470 61 I N 1.139 121.650 120.570 -0.098 0.000 2.233 61 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 61 I C 2.422 178.461 176.117 -0.131 0.000 1.093 61 I CA 0.625 61.861 61.300 -0.106 0.000 1.380 61 I CB -0.194 37.733 38.000 -0.122 0.000 1.067 61 I HN 0.020 nan 8.210 nan 0.000 0.413 62 I N -0.816 119.640 120.570 -0.190 0.000 2.676 62 I HA -0.142 4.028 4.170 -0.000 0.000 0.259 62 I C 2.082 178.151 176.117 -0.081 0.000 1.194 62 I CA 1.646 62.816 61.300 -0.217 0.000 1.473 62 I CB -0.764 36.991 38.000 -0.408 0.000 1.096 62 I HN 0.226 nan 8.210 nan 0.000 0.443 63 T N -2.338 112.186 114.554 -0.048 0.000 3.107 63 T HA 0.460 4.810 4.350 -0.000 0.000 0.249 63 T C 1.472 176.174 174.700 0.003 0.000 1.096 63 T CA 0.317 62.425 62.100 0.012 0.000 1.012 63 T CB 0.250 69.144 68.868 0.043 0.000 0.977 63 T HN 0.705 nan 8.240 nan 0.000 0.527 64 G N 1.768 110.556 108.800 -0.020 0.000 2.176 64 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 64 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 64 G C 0.793 175.687 174.900 -0.011 0.000 0.979 64 G CA 0.337 45.430 45.100 -0.012 0.000 0.641 64 G HN 0.550 nan 8.290 nan 0.000 0.530 65 K N -0.308 120.083 120.400 -0.015 0.000 2.296 65 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 65 K C 0.482 177.072 176.600 -0.016 0.000 1.048 65 K CA 0.917 57.198 56.287 -0.010 0.000 0.966 65 K CB 0.181 32.675 32.500 -0.010 0.000 0.754 65 K HN 0.404 nan 8.250 nan 0.000 0.466 66 D N 0.143 120.528 120.400 -0.026 0.000 2.575 66 D HA 0.024 4.664 4.640 -0.000 0.000 0.236 66 D C -0.749 175.534 176.300 -0.029 0.000 1.075 66 D CA -0.721 53.263 54.000 -0.027 0.000 0.860 66 D CB 1.598 42.377 40.800 -0.034 0.000 1.475 66 D HN -0.034 nan 8.370 nan 0.000 0.474 67 D N 1.324 121.710 120.400 -0.023 0.000 2.363 67 D HA 0.085 4.724 4.640 -0.000 0.000 0.214 67 D C 0.301 176.586 176.300 -0.024 0.000 1.093 67 D CA -0.202 53.785 54.000 -0.020 0.000 0.837 67 D CB 0.093 40.885 40.800 -0.013 0.000 0.948 67 D HN 0.120 nan 8.370 nan 0.000 0.507 68 R N -0.098 120.384 120.500 -0.030 0.000 2.649 68 R HA 0.503 4.843 4.340 -0.000 0.000 0.270 68 R C -0.351 175.922 176.300 -0.045 0.000 1.105 68 R CA -0.627 55.454 56.100 -0.033 0.000 1.193 68 R CB 1.259 31.538 30.300 -0.035 0.000 1.120 68 R HN -0.074 nan 8.270 nan 0.000 0.561 69 V N 2.479 122.366 119.914 -0.046 0.000 2.472 69 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 69 V C -0.444 175.600 176.094 -0.082 0.000 1.037 69 V CA -0.777 61.487 62.300 -0.060 0.000 0.908 69 V CB 1.629 33.426 31.823 -0.042 0.000 0.985 69 V HN 0.421 nan 8.190 nan 0.000 0.454 70 L N 6.625 127.778 121.223 -0.116 0.000 2.292 70 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 70 L C -0.466 176.315 176.870 -0.150 0.000 1.065 70 L CA 0.400 55.157 54.840 -0.138 0.000 0.806 70 L CB 1.391 43.335 42.059 -0.192 0.000 1.175 70 L HN 0.424 nan 8.230 nan 0.000 0.431 71 V N 6.673 126.504 119.914 -0.139 0.000 2.407 71 V HA 0.430 4.549 4.120 -0.000 0.000 0.291 71 V C -0.228 175.773 176.094 -0.155 0.000 1.018 71 V CA -0.595 61.616 62.300 -0.149 0.000 0.842 71 V CB 1.453 33.213 31.823 -0.106 0.000 0.996 71 V HN 0.526 nan 8.190 nan 0.000 0.426 72 I N 5.899 126.349 120.570 -0.201 0.000 2.306 72 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 72 I C -0.167 175.891 176.117 -0.098 0.000 1.036 72 I CA -0.354 60.841 61.300 -0.175 0.000 1.221 72 I CB 1.151 38.961 38.000 -0.318 0.000 1.385 72 I HN 0.395 nan 8.210 nan 0.000 0.472 73 V N 5.911 125.812 119.914 -0.021 0.000 2.760 73 V HA 1.023 5.143 4.120 -0.000 0.000 0.309 73 V C -0.132 176.023 176.094 0.101 0.000 1.077 73 V CA 0.294 62.607 62.300 0.021 0.000 0.910 73 V CB 1.706 33.550 31.823 0.037 0.000 1.008 73 V HN 1.030 nan 8.190 nan 0.000 0.424 74 G N 5.749 114.558 108.800 0.016 0.000 2.345 74 G HA2 0.306 4.266 3.960 -0.000 0.000 0.285 74 G HA3 0.306 4.266 3.960 -0.000 0.000 0.285 74 G C -3.515 171.211 174.900 -0.290 0.000 1.297 74 G CA -0.455 44.555 45.100 -0.150 0.000 0.875 74 G HN 0.660 nan 8.290 nan 0.000 0.506 75 P HA 0.203 nan 4.420 nan 0.000 0.267 75 P C 1.254 178.440 177.300 -0.190 0.000 1.200 75 P CA 0.048 62.983 63.100 -0.274 0.000 0.772 75 P CB 0.979 32.529 31.700 -0.251 0.000 0.855 76 C N 2.209 121.436 119.300 -0.123 0.000 2.413 76 C HA -0.062 4.398 4.460 -0.000 0.000 0.276 76 C C 1.024 176.008 174.990 -0.011 0.000 1.236 76 C CA 1.877 60.848 59.018 -0.079 0.000 1.735 76 C CB -1.354 26.391 27.740 0.007 0.000 2.031 76 C HN 0.757 nan 8.230 nan 0.000 0.474 77 S N -0.289 115.469 115.700 0.096 0.000 2.588 77 S HA 0.690 5.160 4.470 -0.000 0.000 0.275 77 S C -1.137 173.609 174.600 0.243 0.000 1.130 77 S CA -0.780 57.554 58.200 0.223 0.000 0.855 77 S CB 1.168 64.587 63.200 0.365 0.000 1.116 77 S HN 0.224 nan 8.310 nan 0.000 0.472 78 I N 3.904 124.636 120.570 0.270 0.000 2.304 78 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 78 I C 1.016 177.349 176.117 0.360 0.000 1.018 78 I CA -0.301 61.122 61.300 0.205 0.000 1.260 78 I CB 0.427 38.526 38.000 0.165 0.000 1.390 78 I HN 1.039 nan 8.210 nan 0.000 0.475 79 H N 2.925 122.109 119.070 0.190 0.000 2.893 79 H HA 0.304 4.860 4.556 -0.000 0.000 0.270 79 H C -0.735 174.617 175.328 0.040 0.000 1.095 79 H CA -0.243 55.890 56.048 0.142 0.000 1.186 79 H CB 1.236 30.880 29.762 -0.197 0.000 1.562 79 H HN 0.500 nan 8.280 nan 0.000 0.536 80 D N 1.036 121.260 120.400 -0.293 0.000 2.470 80 D HA 0.107 4.747 4.640 -0.000 0.000 0.233 80 D C 0.405 176.626 176.300 -0.132 0.000 1.372 80 D CA -0.528 53.315 54.000 -0.263 0.000 0.994 80 D CB 1.417 41.897 40.800 -0.533 0.000 1.377 80 D HN -0.002 nan 8.370 nan 0.000 0.586 81 L N 3.029 124.232 121.223 -0.035 0.000 2.141 81 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 81 L C 2.211 179.086 176.870 0.009 0.000 1.094 81 L CA 1.386 56.228 54.840 0.003 0.000 0.763 81 L CB -0.270 41.804 42.059 0.024 0.000 0.908 81 L HN 0.608 nan 8.230 nan 0.000 0.437 82 E N -0.461 119.748 120.200 0.016 0.000 2.076 82 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 82 E C 2.172 178.813 176.600 0.069 0.000 0.979 82 E CA 0.941 57.370 56.400 0.049 0.000 0.807 82 E CB 0.092 29.834 29.700 0.071 0.000 0.761 82 E HN 0.413 nan 8.360 nan 0.000 0.454 83 A N 1.529 124.371 122.820 0.038 0.000 1.902 83 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 83 A C 2.420 179.968 177.584 -0.060 0.000 1.181 83 A CA 1.852 53.847 52.037 -0.069 0.000 0.623 83 A CB -0.750 18.031 19.000 -0.365 0.000 0.818 83 A HN 0.389 nan 8.150 nan 0.000 0.443 84 A N -1.087 121.697 122.820 -0.060 0.000 1.933 84 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 84 A C 2.130 179.752 177.584 0.063 0.000 1.175 84 A CA 2.136 54.175 52.037 0.003 0.000 0.628 84 A CB -0.474 18.529 19.000 0.006 0.000 0.814 84 A HN 0.536 nan 8.150 nan 0.000 0.444 85 Q N -0.036 119.788 119.800 0.041 0.000 2.079 85 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 85 Q C 1.945 177.950 176.000 0.009 0.000 0.974 85 Q CA 2.152 57.975 55.803 0.033 0.000 0.840 85 Q CB -0.306 28.447 28.738 0.026 0.000 0.898 85 Q HN 0.779 nan 8.270 nan 0.000 0.430 86 E N -1.425 118.786 120.200 0.018 0.000 2.047 86 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 86 E C 1.782 178.316 176.600 -0.109 0.000 0.987 86 E CA 1.053 57.438 56.400 -0.026 0.000 0.799 86 E CB -0.321 29.407 29.700 0.047 0.000 0.752 86 E HN 0.537 nan 8.360 nan 0.000 0.449 87 Y N 0.791 120.987 120.300 -0.173 0.000 2.128 87 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 87 Y C 2.088 177.855 175.900 -0.221 0.000 1.154 87 Y CA 1.982 59.942 58.100 -0.234 0.000 1.149 87 Y CB -0.524 37.861 38.460 -0.125 0.000 0.976 87 Y HN 0.146 nan 8.280 nan 0.000 0.505 88 A N 0.158 122.998 122.820 0.033 0.000 1.940 88 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 88 A C 2.240 179.734 177.584 -0.149 0.000 1.176 88 A CA 1.930 53.955 52.037 -0.020 0.000 0.631 88 A CB -1.144 17.882 19.000 0.042 0.000 0.814 88 A HN 0.573 nan 8.150 nan 0.000 0.446 89 L N -1.011 120.113 121.223 -0.166 0.000 2.027 89 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 89 L C 2.839 179.548 176.870 -0.267 0.000 1.074 89 L CA 1.560 56.298 54.840 -0.170 0.000 0.745 89 L CB -0.520 41.456 42.059 -0.138 0.000 0.898 89 L HN 0.333 nan 8.230 nan 0.000 0.433 90 R N -0.259 119.950 120.500 -0.486 0.000 2.083 90 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 90 R C 2.238 178.244 176.300 -0.490 0.000 1.137 90 R CA 1.483 57.150 56.100 -0.722 0.000 0.951 90 R CB -0.795 28.513 30.300 -1.654 0.000 0.851 90 R HN 0.173 nan 8.270 nan 0.000 0.434 91 L N 1.629 122.530 121.223 -0.537 0.000 2.131 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 91 L C 2.165 179.025 176.870 -0.017 0.000 1.092 91 L CA 1.809 56.589 54.840 -0.101 0.000 0.759 91 L CB -0.399 41.573 42.059 -0.145 0.000 0.903 91 L HN -0.055 nan 8.230 nan 0.000 0.435 92 K N 0.024 120.379 120.400 -0.073 0.000 2.097 92 K HA -0.195 4.124 4.320 -0.000 0.000 0.205 92 K C 2.200 178.791 176.600 -0.015 0.000 1.050 92 K CA 1.684 57.951 56.287 -0.033 0.000 0.938 92 K CB -0.211 32.263 32.500 -0.044 0.000 0.718 92 K HN 0.302 nan 8.250 nan 0.000 0.442 93 K N -0.319 120.066 120.400 -0.025 0.000 2.057 93 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 93 K C 1.912 178.541 176.600 0.048 0.000 1.050 93 K CA 1.108 57.397 56.287 0.004 0.000 0.935 93 K CB -0.228 32.265 32.500 -0.013 0.000 0.715 93 K HN 0.124 nan 8.250 nan 0.000 0.439 94 L N 0.746 122.032 121.223 0.105 0.000 2.083 94 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 94 L C 2.255 179.159 176.870 0.056 0.000 1.083 94 L CA 1.813 56.723 54.840 0.117 0.000 0.752 94 L CB -0.807 41.377 42.059 0.210 0.000 0.899 94 L HN 0.198 nan 8.230 nan 0.000 0.433 95 S N -1.021 114.707 115.700 0.047 0.000 2.355 95 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 95 S C 1.741 176.347 174.600 0.010 0.000 1.031 95 S CA 1.360 59.573 58.200 0.022 0.000 0.993 95 S CB -0.392 62.818 63.200 0.016 0.000 0.859 95 S HN 0.548 nan 8.310 nan 0.000 0.453 96 D N 1.200 121.606 120.400 0.010 0.000 2.133 96 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 96 D C 1.938 178.242 176.300 0.007 0.000 0.997 96 D CA 1.345 55.348 54.000 0.005 0.000 0.840 96 D CB -0.586 40.216 40.800 0.004 0.000 0.947 96 D HN 0.678 nan 8.370 nan 0.000 0.452 97 E N -0.004 120.203 120.200 0.013 0.000 2.085 97 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 97 E C 1.573 178.175 176.600 0.003 0.000 0.994 97 E CA 0.757 57.163 56.400 0.010 0.000 0.801 97 E CB 0.038 29.748 29.700 0.017 0.000 0.743 97 E HN 0.257 nan 8.360 nan 0.000 0.453 98 L N 0.520 121.744 121.223 0.002 0.000 2.728 98 L HA 0.140 4.480 4.340 -0.000 0.000 0.238 98 L C 1.918 178.783 176.870 -0.008 0.000 1.143 98 L CA -0.136 54.700 54.840 -0.005 0.000 0.937 98 L CB 0.174 42.228 42.059 -0.010 0.000 1.225 98 L HN 0.061 nan 8.230 nan 0.000 0.507 99 K N 0.254 120.650 120.400 -0.006 0.000 2.280 99 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 99 K C 1.795 178.388 176.600 -0.012 0.000 1.047 99 K CA 1.403 57.684 56.287 -0.010 0.000 0.942 99 K CB -0.434 32.061 32.500 -0.008 0.000 0.739 99 K HN 0.191 nan 8.250 nan 0.000 0.457 100 G N 0.951 109.746 108.800 -0.010 0.000 2.509 100 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 100 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 100 G C 0.778 175.670 174.900 -0.013 0.000 1.124 100 G CA 0.886 45.980 45.100 -0.010 0.000 0.776 100 G HN 0.383 nan 8.290 nan 0.000 0.547 101 D N -1.091 119.300 120.400 -0.014 0.000 2.415 101 D HA 0.206 4.846 4.640 -0.000 0.000 0.269 101 D C 0.628 176.915 176.300 -0.022 0.000 1.099 101 D CA 0.114 54.104 54.000 -0.016 0.000 0.865 101 D CB 0.953 41.745 40.800 -0.014 0.000 1.359 101 D HN 0.202 nan 8.370 nan 0.000 0.506 102 L N 0.280 121.489 121.223 -0.024 0.000 2.388 102 L HA 0.437 4.777 4.340 -0.000 0.000 0.264 102 L C -0.333 176.517 176.870 -0.033 0.000 0.998 102 L CA -0.741 54.079 54.840 -0.032 0.000 0.817 102 L CB 2.665 44.705 42.059 -0.032 0.000 1.338 102 L HN -0.252 nan 8.230 nan 0.000 0.414 103 S N 2.625 118.298 115.700 -0.045 0.000 2.438 103 S HA 0.645 5.115 4.470 -0.000 0.000 0.316 103 S C -0.634 173.937 174.600 -0.049 0.000 1.084 103 S CA -0.447 57.727 58.200 -0.043 0.000 1.107 103 S CB 0.293 63.463 63.200 -0.051 0.000 0.981 103 S HN 0.432 nan 8.310 nan 0.000 0.466 104 I N 5.901 126.451 120.570 -0.033 0.000 2.377 104 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 104 I C -0.455 175.649 176.117 -0.021 0.000 0.987 104 I CA -0.658 60.625 61.300 -0.027 0.000 1.185 104 I CB 1.520 39.519 38.000 -0.003 0.000 1.341 104 I HN 0.527 nan 8.210 nan 0.000 0.455 105 I N 6.400 126.951 120.570 -0.031 0.000 2.465 105 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 105 I C -0.148 175.982 176.117 0.022 0.000 1.014 105 I CA -0.700 60.591 61.300 -0.015 0.000 1.093 105 I CB 2.105 40.086 38.000 -0.033 0.000 1.267 105 I HN 0.560 nan 8.210 nan 0.000 0.431 106 M N 5.949 125.578 119.600 0.048 0.000 2.188 106 M HA 0.271 4.750 4.480 -0.000 0.000 0.354 106 M C -0.004 176.358 176.300 0.103 0.000 1.342 106 M CA -0.149 55.215 55.300 0.106 0.000 1.117 106 M CB 0.328 33.003 32.600 0.126 0.000 1.670 106 M HN 0.460 nan 8.290 nan 0.000 0.466 107 R N 4.306 124.873 120.500 0.112 0.000 2.507 107 R HA 0.111 4.451 4.340 -0.000 0.000 0.341 107 R C -0.284 176.130 176.300 0.190 0.000 0.960 107 R CA 0.121 56.325 56.100 0.173 0.000 1.032 107 R CB -0.226 30.018 30.300 -0.093 0.000 0.933 107 R HN 0.712 nan 8.270 nan 0.000 0.418 108 A N 4.876 127.866 122.820 0.283 0.000 3.150 108 A HA 0.201 4.521 4.320 -0.000 0.000 0.328 108 A C -1.038 176.806 177.584 0.433 0.000 1.104 108 A CA -0.555 51.639 52.037 0.262 0.000 0.937 108 A CB 0.174 19.222 19.000 0.081 0.000 1.073 108 A HN 0.551 nan 8.150 nan 0.000 0.497 109 Y N 1.409 121.791 120.300 0.137 0.000 2.436 109 Y HA 0.206 4.756 4.550 -0.000 0.000 0.343 109 Y C 1.023 176.979 175.900 0.093 0.000 1.008 109 Y CA -0.778 57.394 58.100 0.120 0.000 1.241 109 Y CB 0.950 39.459 38.460 0.083 0.000 1.153 109 Y HN 0.396 nan 8.280 nan 0.000 0.521 110 L N 2.199 123.495 121.223 0.121 0.000 2.375 110 L HA 0.139 4.479 4.340 -0.000 0.000 0.215 110 L C 0.271 177.066 176.870 -0.126 0.000 1.108 110 L CA 0.749 55.582 54.840 -0.011 0.000 0.830 110 L CB -0.567 41.433 42.059 -0.098 0.000 0.959 110 L HN 0.547 nan 8.230 nan 0.000 0.457 111 E N 0.221 120.362 120.200 -0.099 0.000 2.260 111 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 111 E C -0.613 175.937 176.600 -0.083 0.000 0.887 111 E CA -0.601 55.716 56.400 -0.138 0.000 0.777 111 E CB 1.960 31.594 29.700 -0.110 0.000 1.205 111 E HN -0.193 nan 8.360 nan 0.000 0.414 112 K N 3.216 123.541 120.400 -0.126 0.000 2.413 112 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 112 K C -2.609 173.964 176.600 -0.045 0.000 0.946 112 K CA -2.382 53.875 56.287 -0.050 0.000 0.823 112 K CB 1.683 34.147 32.500 -0.060 0.000 1.109 112 K HN 0.344 nan 8.250 nan 0.000 0.427 113 P HA 0.324 nan 4.420 nan 0.000 0.285 113 P C -0.462 176.839 177.300 0.001 0.000 1.259 113 P CA -0.626 62.460 63.100 -0.022 0.000 0.794 113 P CB 0.975 32.652 31.700 -0.038 0.000 0.940 114 R N 1.449 121.952 120.500 0.005 0.000 2.668 114 R HA 0.392 4.732 4.340 -0.000 0.000 0.279 114 R C 1.470 177.783 176.300 0.021 0.000 0.976 114 R CA -0.782 55.333 56.100 0.026 0.000 0.978 114 R CB -0.190 30.131 30.300 0.036 0.000 1.133 114 R HN 0.383 nan 8.270 nan 0.000 0.484 115 T N 0.381 114.954 114.554 0.031 0.000 2.708 115 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 115 T C 1.245 175.957 174.700 0.021 0.000 1.037 115 T CA 2.449 64.565 62.100 0.026 0.000 1.146 115 T CB 0.210 69.098 68.868 0.034 0.000 0.865 115 T HN 0.808 nan 8.240 nan 0.000 0.435 116 T N -1.046 113.524 114.554 0.026 0.000 3.426 116 T HA 0.481 4.831 4.350 -0.000 0.000 0.195 116 T C 0.496 175.213 174.700 0.027 0.000 0.963 116 T CA 0.253 62.367 62.100 0.023 0.000 1.154 116 T CB -0.166 68.716 68.868 0.023 0.000 1.377 116 T HN 0.236 nan 8.240 nan 0.000 0.342 117 V N -1.361 118.577 119.914 0.040 0.000 3.158 117 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 117 V C 0.084 176.224 176.094 0.076 0.000 1.181 117 V CA -0.244 62.089 62.300 0.054 0.000 1.054 117 V CB 0.893 32.750 31.823 0.056 0.000 1.085 117 V HN 1.610 nan 8.190 nan 0.000 0.446 118 G N -1.155 107.709 108.800 0.107 0.000 2.369 118 G HA2 0.207 4.167 3.960 -0.000 0.000 0.307 118 G HA3 0.207 4.167 3.960 -0.000 0.000 0.307 118 G C -1.659 173.358 174.900 0.196 0.000 1.327 118 G CA -0.372 44.815 45.100 0.145 0.000 0.963 118 G HN 1.890 nan 8.290 nan 0.000 0.590 119 W N 1.665 122.985 121.300 0.033 0.000 2.443 119 W HA 0.436 5.096 4.660 -0.000 0.000 0.335 119 W C 1.238 177.786 176.519 0.049 0.000 1.382 119 W CA 0.431 57.793 57.345 0.028 0.000 1.305 119 W CB 0.534 29.984 29.460 -0.016 0.000 1.283 119 W HN 0.520 nan 8.180 nan 0.000 0.567 120 K N 4.744 124.877 120.400 -0.446 0.000 2.404 120 K HA 0.357 4.677 4.320 -0.000 0.000 0.194 120 K C 0.824 176.986 176.600 -0.729 0.000 1.023 120 K CA 0.591 56.629 56.287 -0.413 0.000 1.094 120 K CB 0.161 32.550 32.500 -0.185 0.000 0.841 120 K HN 0.714 nan 8.250 nan 0.000 0.523 121 G N 0.534 108.338 108.800 -1.660 0.000 2.353 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.615 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.615 121 G C -0.112 174.236 174.900 -0.920 0.000 1.280 121 G CA -0.635 43.431 45.100 -1.723 0.000 1.000 121 G HN -0.002 nan 8.290 nan 0.000 0.516 122 L N 0.232 121.281 121.223 -0.291 0.000 2.079 122 L HA 0.111 4.451 4.340 -0.000 0.000 0.210 122 L C 2.700 179.553 176.870 -0.028 0.000 1.081 122 L CA 2.619 57.510 54.840 0.085 0.000 0.752 122 L CB -0.565 41.556 42.059 0.103 0.000 0.896 122 L HN 0.616 nan 8.230 nan 0.000 0.433 123 I N -1.038 119.454 120.570 -0.130 0.000 2.235 123 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 123 I C 2.350 178.418 176.117 -0.083 0.000 1.085 123 I CA 1.280 62.505 61.300 -0.125 0.000 1.378 123 I CB -0.482 37.417 38.000 -0.169 0.000 1.076 123 I HN 0.382 nan 8.210 nan 0.000 0.415 124 N N 0.251 118.888 118.700 -0.104 0.000 2.149 124 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 124 N C 0.115 175.685 175.510 0.100 0.000 1.019 124 N CA 1.490 54.539 53.050 -0.002 0.000 0.857 124 N CB 0.219 38.689 38.487 -0.029 0.000 0.997 124 N HN 0.228 nan 8.380 nan 0.000 0.426 125 D N -1.407 119.022 120.400 0.048 0.000 2.934 125 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 125 D C -2.040 174.403 176.300 0.239 0.000 1.293 125 D CA -1.216 52.831 54.000 0.077 0.000 0.812 125 D CB 1.004 41.765 40.800 -0.066 0.000 1.439 125 D HN 0.030 nan 8.370 nan 0.000 0.555 126 P HA -0.103 nan 4.420 nan 0.000 0.219 126 P C 0.433 177.811 177.300 0.130 0.000 1.146 126 P CA 0.943 64.146 63.100 0.171 0.000 0.808 126 P CB 0.479 32.223 31.700 0.073 0.000 0.779 127 D N -0.536 119.896 120.400 0.055 0.000 2.355 127 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 127 D C 0.685 176.949 176.300 -0.060 0.000 1.004 127 D CA 0.165 54.160 54.000 -0.009 0.000 0.880 127 D CB 0.095 40.874 40.800 -0.036 0.000 0.911 127 D HN -0.084 nan 8.370 nan 0.000 0.528 128 V N 2.316 122.213 119.914 -0.028 0.000 5.487 128 V HA -0.283 3.837 4.120 -0.000 0.000 0.302 128 V C 0.282 176.260 176.094 -0.193 0.000 0.511 128 V CA 1.227 63.408 62.300 -0.199 0.000 0.684 128 V CB -2.185 29.303 31.823 -0.559 0.000 0.458 128 V HN 0.488 nan 8.190 nan 0.000 1.195 129 N N -0.898 117.699 118.700 -0.171 0.000 2.471 129 N HA 0.129 4.869 4.740 -0.000 0.000 0.270 129 N C 0.074 175.456 175.510 -0.213 0.000 1.490 129 N CA 0.101 53.055 53.050 -0.159 0.000 0.850 129 N CB 0.014 38.432 38.487 -0.116 0.000 1.411 129 N HN 0.450 nan 8.380 nan 0.000 0.488 130 N N -0.137 118.316 118.700 -0.411 0.000 2.780 130 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 130 N C 0.216 175.429 175.510 -0.495 0.000 1.102 130 N CA 1.574 54.241 53.050 -0.638 0.000 0.697 130 N CB -1.773 36.641 38.487 -0.121 0.000 1.028 130 N HN 0.774 nan 8.380 nan 0.000 0.554 131 T N -4.603 109.665 114.554 -0.477 0.000 2.975 131 T HA 0.272 4.622 4.350 -0.000 0.000 0.257 131 T C 0.605 175.326 174.700 0.033 0.000 1.003 131 T CA 0.160 62.199 62.100 -0.102 0.000 0.932 131 T CB -0.128 68.711 68.868 -0.047 0.000 1.087 131 T HN 0.167 nan 8.240 nan 0.000 0.512 132 F N 1.562 121.536 119.950 0.039 0.000 3.039 132 F HA -0.130 4.397 4.527 -0.000 0.000 0.287 132 F C 0.342 176.145 175.800 0.006 0.000 0.956 132 F CA -0.105 57.908 58.000 0.022 0.000 0.971 132 F CB -2.706 36.298 39.000 0.008 0.000 0.943 132 F HN 0.309 nan 8.300 nan 0.000 0.766 133 N N 1.936 120.695 118.700 0.097 0.000 2.739 133 N HA 0.223 4.963 4.740 -0.000 0.000 0.266 133 N C 1.156 176.687 175.510 0.035 0.000 1.168 133 N CA 0.097 53.185 53.050 0.062 0.000 1.055 133 N CB -0.069 38.437 38.487 0.031 0.000 1.393 133 N HN 0.539 nan 8.380 nan 0.000 0.514 134 I N 1.084 121.678 120.570 0.040 0.000 2.264 134 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 134 I C 1.883 177.957 176.117 -0.073 0.000 1.111 134 I CA 0.700 61.989 61.300 -0.018 0.000 1.382 134 I CB -0.098 37.892 38.000 -0.016 0.000 1.060 134 I HN 0.451 nan 8.210 nan 0.000 0.418 135 N N 0.960 119.632 118.700 -0.047 0.000 2.120 135 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 135 N C 1.862 177.335 175.510 -0.062 0.000 1.024 135 N CA 1.352 54.364 53.050 -0.064 0.000 0.852 135 N CB -0.223 38.252 38.487 -0.021 0.000 1.003 135 N HN 0.403 nan 8.380 nan 0.000 0.424 136 K N 0.630 121.011 120.400 -0.033 0.000 2.103 136 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 136 K C 2.019 178.593 176.600 -0.043 0.000 1.052 136 K CA 1.148 57.419 56.287 -0.027 0.000 0.945 136 K CB -0.238 32.258 32.500 -0.006 0.000 0.722 136 K HN 0.102 nan 8.250 nan 0.000 0.443 137 G N 1.369 110.140 108.800 -0.048 0.000 2.422 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 137 G C 1.446 176.268 174.900 -0.130 0.000 1.146 137 G CA 0.705 45.767 45.100 -0.063 0.000 0.769 137 G HN 0.206 nan 8.290 nan 0.000 0.547 138 L N -0.319 120.790 121.223 -0.191 0.000 2.056 138 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 138 L C 3.149 179.909 176.870 -0.184 0.000 1.078 138 L CA 1.049 55.722 54.840 -0.278 0.000 0.749 138 L CB -0.433 41.334 42.059 -0.487 0.000 0.901 138 L HN 0.251 nan 8.230 nan 0.000 0.433 139 Q N -0.515 119.215 119.800 -0.117 0.000 2.061 139 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 139 Q C 2.427 178.392 176.000 -0.059 0.000 0.984 139 Q CA 1.940 57.705 55.803 -0.063 0.000 0.846 139 Q CB -0.136 28.581 28.738 -0.034 0.000 0.902 139 Q HN 0.424 nan 8.270 nan 0.000 0.421 140 S N 0.793 116.457 115.700 -0.059 0.000 2.356 140 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 140 S C 2.104 176.661 174.600 -0.073 0.000 1.032 140 S CA 0.952 59.129 58.200 -0.039 0.000 1.005 140 S CB -0.395 62.796 63.200 -0.016 0.000 0.867 140 S HN 0.508 nan 8.310 nan 0.000 0.449 141 A N 1.953 124.682 122.820 -0.152 0.000 1.892 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 141 A C 2.117 179.478 177.584 -0.372 0.000 1.188 141 A CA 1.940 53.784 52.037 -0.321 0.000 0.631 141 A CB -0.615 18.128 19.000 -0.428 0.000 0.822 141 A HN 0.445 nan 8.150 nan 0.000 0.447 142 R N -1.093 119.272 120.500 -0.225 0.000 2.075 142 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 142 R C 2.410 178.721 176.300 0.017 0.000 1.126 142 R CA 1.739 57.779 56.100 -0.101 0.000 0.963 142 R CB -0.243 30.043 30.300 -0.024 0.000 0.858 142 R HN 0.560 nan 8.270 nan 0.000 0.435 143 Q N 0.653 120.457 119.800 0.007 0.000 2.124 143 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 143 Q C 1.913 177.960 176.000 0.079 0.000 0.977 143 Q CA 1.494 57.321 55.803 0.040 0.000 0.850 143 Q CB -0.338 28.414 28.738 0.022 0.000 0.901 143 Q HN 0.377 nan 8.270 nan 0.000 0.429 144 L N -0.532 120.742 121.223 0.085 0.000 1.989 144 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 144 L C 1.866 178.918 176.870 0.303 0.000 1.071 144 L CA 1.890 56.830 54.840 0.167 0.000 0.749 144 L CB -0.795 41.360 42.059 0.160 0.000 0.890 144 L HN 0.235 nan 8.230 nan 0.000 0.431 145 F N -0.808 119.151 119.950 0.015 0.000 2.134 145 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 145 F C 2.497 178.303 175.800 0.010 0.000 1.097 145 F CA 1.271 59.277 58.000 0.011 0.000 1.264 145 F CB -1.334 37.668 39.000 0.004 0.000 1.001 145 F HN -0.065 nan 8.300 nan 0.000 0.479 146 V N 0.416 120.458 119.914 0.213 0.000 2.255 146 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 146 V C 2.248 178.391 176.094 0.082 0.000 1.051 146 V CA 2.050 64.418 62.300 0.113 0.000 1.018 146 V CB -0.722 31.153 31.823 0.087 0.000 0.641 146 V HN 0.272 nan 8.190 nan 0.000 0.445 147 N N 0.105 118.858 118.700 0.087 0.000 2.166 147 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 147 N C 1.720 177.259 175.510 0.047 0.000 1.019 147 N CA 1.368 54.453 53.050 0.059 0.000 0.856 147 N CB -0.408 38.116 38.487 0.061 0.000 0.993 147 N HN 0.423 nan 8.380 nan 0.000 0.426 148 L N 0.212 121.469 121.223 0.058 0.000 2.044 148 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 148 L C 2.323 179.193 176.870 0.000 0.000 1.075 148 L CA 1.466 56.322 54.840 0.026 0.000 0.747 148 L CB -0.973 41.097 42.059 0.017 0.000 0.903 148 L HN 0.256 nan 8.230 nan 0.000 0.435 149 T N -3.768 110.781 114.554 -0.007 0.000 2.995 149 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 149 T C 1.599 176.298 174.700 -0.002 0.000 1.091 149 T CA 1.012 63.100 62.100 -0.020 0.000 1.128 149 T CB -0.558 68.293 68.868 -0.029 0.000 0.891 149 T HN 0.328 nan 8.240 nan 0.000 0.492 150 N N 1.676 120.383 118.700 0.012 0.000 2.520 150 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 150 N C 1.652 177.165 175.510 0.005 0.000 1.068 150 N CA 1.060 54.117 53.050 0.012 0.000 0.911 150 N CB -0.146 38.353 38.487 0.020 0.000 0.961 150 N HN 0.785 nan 8.380 nan 0.000 0.446 151 I N -3.968 116.602 120.570 0.000 0.000 3.861 151 I HA 0.390 4.560 4.170 -0.000 0.000 0.329 151 I C 0.868 176.979 176.117 -0.009 0.000 1.321 151 I CA 0.194 61.490 61.300 -0.006 0.000 1.126 151 I CB 0.175 38.168 38.000 -0.011 0.000 1.018 151 I HN -0.025 nan 8.210 nan 0.000 0.407 152 G N 2.022 110.817 108.800 -0.008 0.000 2.132 152 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 152 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 152 G C -0.425 174.467 174.900 -0.013 0.000 0.989 152 G CA 0.134 45.228 45.100 -0.010 0.000 0.676 152 G HN 0.385 nan 8.290 nan 0.000 0.522 153 L N 1.643 122.857 121.223 -0.016 0.000 2.276 153 L HA 0.705 5.045 4.340 -0.000 0.000 0.286 153 L C -2.078 174.772 176.870 -0.034 0.000 1.024 153 L CA -2.563 52.267 54.840 -0.017 0.000 0.826 153 L CB 1.169 43.224 42.059 -0.008 0.000 1.211 153 L HN -0.106 nan 8.230 nan 0.000 0.422 154 P HA 0.337 nan 4.420 nan 0.000 0.272 154 P C -1.018 176.234 177.300 -0.080 0.000 1.223 154 P CA -0.049 63.013 63.100 -0.062 0.000 0.784 154 P CB 0.655 32.331 31.700 -0.041 0.000 0.923 155 I N -2.048 118.431 120.570 -0.152 0.000 2.865 155 I HA 0.922 5.092 4.170 -0.000 0.000 0.302 155 I C -0.390 175.621 176.117 -0.177 0.000 1.140 155 I CA -1.016 60.168 61.300 -0.194 0.000 1.021 155 I CB 2.573 40.314 38.000 -0.433 0.000 1.233 155 I HN 0.367 nan 8.210 nan 0.000 0.427 156 G N 1.224 110.006 108.800 -0.029 0.000 2.642 156 G HA2 0.690 4.650 3.960 -0.000 0.000 0.293 156 G HA3 0.690 4.650 3.960 -0.000 0.000 0.293 156 G C -1.782 173.150 174.900 0.052 0.000 1.341 156 G CA -0.665 44.503 45.100 0.113 0.000 0.916 156 G HN 0.791 nan 8.290 nan 0.000 0.474 157 S N -1.139 114.448 115.700 -0.188 0.000 2.596 157 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 157 S C -1.148 172.949 174.600 -0.839 0.000 1.155 157 S CA -0.641 57.203 58.200 -0.594 0.000 0.827 157 S CB 1.831 64.948 63.200 -0.138 0.000 1.130 157 S HN 0.821 nan 8.310 nan 0.000 0.467 158 E N 2.741 122.207 120.200 -1.224 0.000 2.290 158 E HA 0.184 4.534 4.350 -0.000 0.000 0.277 158 E C -0.351 176.066 176.600 -0.304 0.000 1.035 158 E CA -0.428 55.624 56.400 -0.580 0.000 0.873 158 E CB 0.441 29.931 29.700 -0.350 0.000 1.029 158 E HN 0.520 nan 8.360 nan 0.000 0.419 159 M N 6.687 126.160 119.600 -0.211 0.000 3.011 159 M HA 0.054 4.534 4.480 -0.000 0.000 0.292 159 M C 0.396 176.687 176.300 -0.014 0.000 1.440 159 M CA 0.048 55.293 55.300 -0.091 0.000 1.552 159 M CB -0.194 32.357 32.600 -0.082 0.000 1.187 159 M HN 0.677 nan 8.290 nan 0.000 0.520 160 L N 1.394 122.607 121.223 -0.016 0.000 2.130 160 L HA 0.238 4.578 4.340 -0.000 0.000 0.200 160 L C 0.746 177.699 176.870 0.138 0.000 1.075 160 L CA 1.507 56.390 54.840 0.071 0.000 0.768 160 L CB -0.048 42.003 42.059 -0.013 0.000 0.933 160 L HN 0.415 nan 8.230 nan 0.000 0.451 161 D N -0.567 119.849 120.400 0.026 0.000 2.351 161 D HA 0.037 4.677 4.640 -0.000 0.000 0.251 161 D C 0.939 177.214 176.300 -0.041 0.000 1.137 161 D CA 0.673 54.672 54.000 -0.001 0.000 0.879 161 D CB 1.649 42.441 40.800 -0.014 0.000 1.181 161 D HN 0.408 nan 8.370 nan 0.000 0.448 162 T N 1.188 115.683 114.554 -0.098 0.000 3.118 162 T HA 0.034 4.384 4.350 -0.000 0.000 0.260 162 T C 1.953 176.640 174.700 -0.023 0.000 1.139 162 T CA 0.367 62.394 62.100 -0.121 0.000 1.085 162 T CB -0.011 68.741 68.868 -0.194 0.000 0.934 162 T HN 0.437 nan 8.240 nan 0.000 0.518 163 I N 0.474 121.056 120.570 0.020 0.000 2.628 163 I HA 0.034 4.204 4.170 -0.000 0.000 0.255 163 I C 2.800 179.010 176.117 0.156 0.000 1.119 163 I CA 0.185 61.532 61.300 0.079 0.000 1.448 163 I CB -0.378 37.682 38.000 0.101 0.000 1.133 163 I HN 0.175 nan 8.210 nan 0.000 0.438 164 S N 1.329 117.121 115.700 0.154 0.000 2.406 164 S HA -0.202 4.268 4.470 -0.000 0.000 0.242 164 S C -0.472 174.258 174.600 0.216 0.000 1.079 164 S CA 2.325 60.635 58.200 0.183 0.000 1.133 164 S CB -1.084 62.145 63.200 0.048 0.000 1.005 164 S HN 0.207 nan 8.310 nan 0.000 0.443 165 P HA -0.072 nan 4.420 nan 0.000 0.221 165 P C 1.395 178.764 177.300 0.115 0.000 1.145 165 P CA 0.891 64.074 63.100 0.137 0.000 0.795 165 P CB -0.048 31.717 31.700 0.108 0.000 0.775 166 Q N -1.922 117.911 119.800 0.054 0.000 2.226 166 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 166 Q C 1.616 177.533 176.000 -0.139 0.000 0.975 166 Q CA 1.444 57.197 55.803 -0.082 0.000 0.866 166 Q CB -0.549 28.064 28.738 -0.208 0.000 0.915 166 Q HN 0.469 nan 8.270 nan 0.000 0.440 167 Y N -0.892 119.406 120.300 -0.003 0.000 2.475 167 Y HA 0.004 4.554 4.550 -0.000 0.000 0.289 167 Y C 1.802 177.699 175.900 -0.004 0.000 1.121 167 Y CA 0.693 58.781 58.100 -0.021 0.000 1.257 167 Y CB 0.472 38.901 38.460 -0.051 0.000 1.026 167 Y HN -0.016 nan 8.280 nan 0.000 0.555 168 L N -2.490 118.839 121.223 0.176 0.000 3.327 168 L HA 0.345 4.685 4.340 -0.000 0.000 0.299 168 L C 2.099 179.107 176.870 0.229 0.000 1.201 168 L CA 0.380 55.331 54.840 0.184 0.000 1.059 168 L CB -0.104 42.012 42.059 0.094 0.000 1.488 168 L HN -0.028 nan 8.230 nan 0.000 0.609 169 A N 1.414 124.359 122.820 0.208 0.000 1.917 169 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 169 A C 1.895 179.608 177.584 0.216 0.000 1.182 169 A CA 2.271 54.479 52.037 0.284 0.000 0.633 169 A CB -0.540 18.640 19.000 0.300 0.000 0.819 169 A HN 0.611 nan 8.150 nan 0.000 0.448 170 D N -0.247 120.246 120.400 0.155 0.000 2.378 170 D HA -0.065 4.575 4.640 -0.000 0.000 0.222 170 D C 1.383 177.733 176.300 0.084 0.000 0.980 170 D CA 0.767 54.837 54.000 0.117 0.000 0.907 170 D CB -0.291 40.559 40.800 0.083 0.000 0.899 170 D HN 0.520 nan 8.370 nan 0.000 0.527 171 L N 0.103 121.378 121.223 0.087 0.000 2.638 171 L HA 0.173 4.513 4.340 -0.000 0.000 0.232 171 L C 0.459 177.256 176.870 -0.122 0.000 1.099 171 L CA -0.150 54.711 54.840 0.036 0.000 0.883 171 L CB 0.952 43.099 42.059 0.146 0.000 1.136 171 L HN -0.191 nan 8.230 nan 0.000 0.492 172 V N -0.391 119.398 119.914 -0.209 0.000 2.546 172 V HA 0.135 4.254 4.120 -0.000 0.000 0.284 172 V C 0.972 176.709 176.094 -0.595 0.000 1.050 172 V CA 0.207 62.192 62.300 -0.526 0.000 0.981 172 V CB 1.649 32.964 31.823 -0.847 0.000 0.990 172 V HN 0.125 nan 8.190 nan 0.000 0.474 173 S N 3.360 118.802 115.700 -0.430 0.000 2.505 173 S HA 0.321 4.791 4.470 -0.000 0.000 0.216 173 S C -0.186 174.381 174.600 -0.054 0.000 1.018 173 S CA 0.060 58.144 58.200 -0.194 0.000 0.911 173 S CB 0.175 63.343 63.200 -0.052 0.000 0.818 173 S HN 0.647 nan 8.310 nan 0.000 0.497 174 F N 0.648 120.387 119.950 -0.353 0.000 2.615 174 F HA 0.646 5.173 4.527 -0.000 0.000 0.312 174 F C -0.597 175.113 175.800 -0.149 0.000 1.119 174 F CA -0.574 57.388 58.000 -0.064 0.000 0.979 174 F CB 0.955 39.981 39.000 0.043 0.000 1.266 174 F HN -0.030 nan 8.300 nan 0.000 0.444 175 G N 2.926 111.263 108.800 -0.771 0.000 2.524 175 G HA2 0.733 4.693 3.960 -0.000 0.000 0.310 175 G HA3 0.733 4.693 3.960 -0.000 0.000 0.310 175 G C -1.898 172.199 174.900 -1.338 0.000 1.279 175 G CA -0.703 43.932 45.100 -0.775 0.000 0.974 175 G HN 0.982 nan 8.290 nan 0.000 0.484 176 A N 1.601 123.888 122.820 -0.888 0.000 2.317 176 A HA 0.730 5.050 4.320 -0.000 0.000 0.327 176 A C -0.456 176.879 177.584 -0.414 0.000 1.178 176 A CA -0.598 51.120 52.037 -0.531 0.000 0.817 176 A CB 0.852 19.828 19.000 -0.039 0.000 1.189 176 A HN 0.523 nan 8.150 nan 0.000 0.489 177 I N 2.725 123.009 120.570 -0.478 0.000 2.321 177 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 177 I C 1.078 177.084 176.117 -0.185 0.000 0.998 177 I CA -0.064 61.011 61.300 -0.375 0.000 1.227 177 I CB 0.584 38.224 38.000 -0.600 0.000 1.368 177 I HN 0.746 nan 8.210 nan 0.000 0.466 178 G N 3.865 112.578 108.800 -0.145 0.000 2.599 178 G HA2 0.391 4.351 3.960 -0.000 0.000 0.264 178 G HA3 0.391 4.351 3.960 -0.000 0.000 0.264 178 G C 0.961 175.825 174.900 -0.060 0.000 1.200 178 G CA 0.099 45.149 45.100 -0.084 0.000 0.896 178 G HN 0.736 nan 8.290 nan 0.000 0.536 179 A N 0.225 123.022 122.820 -0.039 0.000 1.986 179 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 179 A C 2.323 179.891 177.584 -0.028 0.000 1.171 179 A CA 1.525 53.555 52.037 -0.012 0.000 0.640 179 A CB -0.247 18.750 19.000 -0.004 0.000 0.811 179 A HN 0.635 nan 8.150 nan 0.000 0.451 180 R N -0.898 119.568 120.500 -0.057 0.000 2.299 180 R HA 0.026 4.366 4.340 -0.000 0.000 0.197 180 R C 1.085 177.317 176.300 -0.112 0.000 0.971 180 R CA 1.219 57.280 56.100 -0.065 0.000 1.030 180 R CB 0.010 30.272 30.300 -0.062 0.000 0.932 180 R HN 0.688 nan 8.270 nan 0.000 0.477 181 T N -5.192 109.264 114.554 -0.164 0.000 3.043 181 T HA 0.100 4.449 4.350 -0.000 0.000 0.272 181 T C 1.505 176.126 174.700 -0.131 0.000 0.990 181 T CA -0.172 61.751 62.100 -0.295 0.000 0.897 181 T CB 0.597 68.999 68.868 -0.777 0.000 1.111 181 T HN -0.165 nan 8.240 nan 0.000 0.529 182 T N 2.593 117.150 114.554 0.006 0.000 2.833 182 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 182 T C 1.634 176.363 174.700 0.049 0.000 1.054 182 T CA 1.316 63.518 62.100 0.170 0.000 1.135 182 T CB -0.229 68.741 68.868 0.171 0.000 0.869 182 T HN 0.519 nan 8.240 nan 0.000 0.466 183 E N 0.853 121.051 120.200 -0.003 0.000 2.435 183 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 183 E C 0.778 177.369 176.600 -0.015 0.000 1.029 183 E CA -0.163 56.222 56.400 -0.025 0.000 0.865 183 E CB 0.184 29.869 29.700 -0.024 0.000 0.833 183 E HN 0.218 nan 8.360 nan 0.000 0.510 184 S N 0.724 116.430 115.700 0.010 0.000 2.481 184 S HA -0.005 4.465 4.470 -0.000 0.000 0.276 184 S C 0.906 175.532 174.600 0.044 0.000 1.247 184 S CA -0.328 57.900 58.200 0.047 0.000 1.053 184 S CB 1.418 64.693 63.200 0.124 0.000 0.925 184 S HN 0.179 nan 8.310 nan 0.000 0.491 185 Q N 4.022 123.815 119.800 -0.012 0.000 2.181 185 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 185 Q C 1.532 177.442 176.000 -0.150 0.000 0.980 185 Q CA 1.781 57.538 55.803 -0.076 0.000 0.862 185 Q CB -0.203 28.499 28.738 -0.061 0.000 0.905 185 Q HN 0.931 nan 8.270 nan 0.000 0.429 186 L N -0.904 120.248 121.223 -0.118 0.000 2.201 186 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 186 L C 1.830 178.478 176.870 -0.371 0.000 1.105 186 L CA 1.091 55.763 54.840 -0.280 0.000 0.775 186 L CB -0.382 41.532 42.059 -0.241 0.000 0.913 186 L HN 0.347 nan 8.230 nan 0.000 0.440 187 H N -0.513 118.465 119.070 -0.154 0.000 2.448 187 H HA 0.017 4.573 4.556 -0.000 0.000 0.292 187 H C 2.352 177.647 175.328 -0.055 0.000 1.035 187 H CA 0.770 56.754 56.048 -0.107 0.000 1.349 187 H CB 0.131 29.870 29.762 -0.039 0.000 1.425 187 H HN 0.124 nan 8.280 nan 0.000 0.539 188 R N 0.648 121.189 120.500 0.068 0.000 2.081 188 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 188 R C 1.976 178.123 176.300 -0.254 0.000 1.131 188 R CA 1.439 57.550 56.100 0.018 0.000 0.960 188 R CB -0.089 30.143 30.300 -0.114 0.000 0.856 188 R HN 0.457 nan 8.270 nan 0.000 0.436 189 E N 0.661 120.543 120.200 -0.529 0.000 2.038 189 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 189 E C 1.933 178.215 176.600 -0.531 0.000 1.000 189 E CA 1.380 57.313 56.400 -0.779 0.000 0.803 189 E CB -0.166 28.849 29.700 -1.141 0.000 0.750 189 E HN 0.110 nan 8.360 nan 0.000 0.448 190 L N 0.956 121.878 121.223 -0.501 0.000 1.989 190 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 190 L C 2.225 179.005 176.870 -0.150 0.000 1.071 190 L CA 2.277 56.946 54.840 -0.286 0.000 0.749 190 L CB -0.744 41.135 42.059 -0.299 0.000 0.890 190 L HN 0.076 nan 8.230 nan 0.000 0.431 191 A N -0.752 121.990 122.820 -0.130 0.000 1.940 191 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 191 A C 2.462 180.011 177.584 -0.058 0.000 1.176 191 A CA 2.229 54.200 52.037 -0.110 0.000 0.631 191 A CB -1.253 17.748 19.000 0.002 0.000 0.814 191 A HN 0.722 nan 8.150 nan 0.000 0.446 192 S N -1.094 114.614 115.700 0.014 0.000 2.447 192 S HA 0.111 4.581 4.470 -0.000 0.000 0.233 192 S C 1.536 176.176 174.600 0.067 0.000 1.006 192 S CA 1.175 59.435 58.200 0.100 0.000 0.957 192 S CB -0.465 62.892 63.200 0.261 0.000 0.773 192 S HN 0.747 nan 8.310 nan 0.000 0.507 193 G N 0.475 109.300 108.800 0.041 0.000 3.277 193 G HA2 0.452 4.412 3.960 -0.000 0.000 0.243 193 G HA3 0.452 4.412 3.960 -0.000 0.000 0.243 193 G C 0.080 174.911 174.900 -0.115 0.000 1.107 193 G CA -0.524 44.581 45.100 0.008 0.000 0.771 193 G HN 0.430 nan 8.290 nan 0.000 0.544 194 L N 1.061 122.136 121.223 -0.247 0.000 2.326 194 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 194 L C 1.174 177.729 176.870 -0.525 0.000 1.092 194 L CA -0.470 54.036 54.840 -0.556 0.000 0.810 194 L CB 1.754 43.236 42.059 -0.962 0.000 1.153 194 L HN -0.054 nan 8.230 nan 0.000 0.439 195 S N 2.917 118.339 115.700 -0.463 0.000 2.894 195 S HA 0.113 4.583 4.470 -0.000 0.000 0.231 195 S C -0.410 174.215 174.600 0.041 0.000 0.971 195 S CA 0.266 58.393 58.200 -0.122 0.000 1.005 195 S CB -0.895 62.359 63.200 0.090 0.000 0.799 195 S HN 0.451 nan 8.310 nan 0.000 0.527 196 F N -2.539 117.465 119.950 0.089 0.000 2.719 196 F HA 0.592 5.119 4.527 -0.000 0.000 0.309 196 F C -3.481 172.406 175.800 0.146 0.000 1.138 196 F CA -3.275 54.792 58.000 0.111 0.000 0.943 196 F CB 0.045 39.085 39.000 0.067 0.000 1.304 196 F HN -0.338 nan 8.300 nan 0.000 0.445 197 P HA 0.296 nan 4.420 nan 0.000 0.268 197 P C -0.987 176.566 177.300 0.422 0.000 1.205 197 P CA -0.182 63.218 63.100 0.500 0.000 0.771 197 P CB 1.139 33.172 31.700 0.555 0.000 0.858 198 V N 2.878 122.919 119.914 0.212 0.000 2.531 198 V HA 0.633 4.752 4.120 -0.000 0.000 0.301 198 V C 0.530 176.288 176.094 -0.561 0.000 1.034 198 V CA -0.476 61.684 62.300 -0.233 0.000 0.865 198 V CB 1.991 33.621 31.823 -0.322 0.000 0.995 198 V HN 0.702 nan 8.190 nan 0.000 0.424 199 G N 3.244 111.595 108.800 -0.748 0.000 2.372 199 G HA2 0.652 4.612 3.960 -0.000 0.000 0.323 199 G HA3 0.652 4.612 3.960 -0.000 0.000 0.323 199 G C -1.149 173.448 174.900 -0.505 0.000 1.152 199 G CA -0.327 44.215 45.100 -0.930 0.000 0.906 199 G HN 0.430 nan 8.290 nan 0.000 0.460 200 F N 2.571 122.357 119.950 -0.274 0.000 2.404 200 F HA 0.349 4.876 4.527 -0.000 0.000 0.354 200 F C 0.971 176.731 175.800 -0.067 0.000 1.122 200 F CA -0.897 57.024 58.000 -0.131 0.000 1.080 200 F CB 1.642 40.587 39.000 -0.093 0.000 1.131 200 F HN 0.029 nan 8.300 nan 0.000 0.471 201 K N 3.639 124.114 120.400 0.125 0.000 2.355 201 K HA 0.045 4.365 4.320 -0.000 0.000 0.270 201 K C 0.327 176.994 176.600 0.111 0.000 1.003 201 K CA -0.232 56.116 56.287 0.103 0.000 0.957 201 K CB 0.434 32.966 32.500 0.054 0.000 0.939 201 K HN 0.772 nan 8.250 nan 0.000 0.482 202 N N -0.192 118.566 118.700 0.097 0.000 2.326 202 N HA 0.033 4.773 4.740 -0.000 0.000 0.239 202 N C 0.430 175.973 175.510 0.055 0.000 1.301 202 N CA -0.373 52.721 53.050 0.073 0.000 0.909 202 N CB 0.336 38.867 38.487 0.074 0.000 1.156 202 N HN 0.435 nan 8.380 nan 0.000 0.462 203 G N -1.328 107.495 108.800 0.038 0.000 2.599 203 G HA2 0.148 4.108 3.960 -0.000 0.000 0.264 203 G HA3 0.148 4.108 3.960 -0.000 0.000 0.264 203 G C 1.231 176.149 174.900 0.030 0.000 1.200 203 G CA -0.044 45.071 45.100 0.026 0.000 0.896 203 G HN 0.722 nan 8.290 nan 0.000 0.536 204 T N -1.812 112.755 114.554 0.022 0.000 2.977 204 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 204 T C 1.574 176.293 174.700 0.031 0.000 1.105 204 T CA 1.587 63.705 62.100 0.029 0.000 1.116 204 T CB -0.139 68.742 68.868 0.022 0.000 0.878 204 T HN 0.594 nan 8.240 nan 0.000 0.509 205 D N 1.583 121.998 120.400 0.025 0.000 2.348 205 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 205 D C 1.690 178.007 176.300 0.029 0.000 0.970 205 D CA 0.811 54.825 54.000 0.024 0.000 0.889 205 D CB -0.899 39.911 40.800 0.016 0.000 0.912 205 D HN 0.634 nan 8.370 nan 0.000 0.524 206 G N -0.032 108.790 108.800 0.036 0.000 2.141 206 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 206 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 206 G C 0.351 175.273 174.900 0.037 0.000 0.984 206 G CA 0.510 45.636 45.100 0.043 0.000 0.660 206 G HN 0.818 nan 8.290 nan 0.000 0.525 207 T N -1.576 112.996 114.554 0.030 0.000 2.950 207 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 207 T C 1.338 176.056 174.700 0.029 0.000 1.035 207 T CA -0.429 61.687 62.100 0.026 0.000 1.028 207 T CB 1.810 70.688 68.868 0.016 0.000 1.109 207 T HN 0.536 nan 8.240 nan 0.000 0.514 208 L N 0.253 121.494 121.223 0.030 0.000 2.616 208 L HA 0.293 4.633 4.340 -0.000 0.000 0.229 208 L C 1.769 178.649 176.870 0.017 0.000 1.110 208 L CA -0.364 54.496 54.840 0.035 0.000 0.884 208 L CB -0.917 41.170 42.059 0.047 0.000 1.115 208 L HN 0.506 nan 8.230 nan 0.000 0.481 209 N N 1.766 120.470 118.700 0.008 0.000 2.091 209 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 209 N C 1.964 177.459 175.510 -0.025 0.000 1.021 209 N CA 1.937 54.984 53.050 -0.005 0.000 0.862 209 N CB -0.645 37.839 38.487 -0.005 0.000 1.018 209 N HN 0.397 nan 8.380 nan 0.000 0.429 210 V N -2.233 117.666 119.914 -0.025 0.000 2.626 210 V HA 0.053 4.173 4.120 -0.000 0.000 0.252 210 V C 2.032 178.074 176.094 -0.087 0.000 1.067 210 V CA 1.553 63.823 62.300 -0.050 0.000 1.081 210 V CB -1.090 30.714 31.823 -0.032 0.000 0.686 210 V HN 0.303 nan 8.190 nan 0.000 0.468 211 A N 0.624 123.415 122.820 -0.049 0.000 1.898 211 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 211 A C 2.342 179.849 177.584 -0.128 0.000 1.183 211 A CA 1.766 53.761 52.037 -0.070 0.000 0.622 211 A CB -0.749 18.282 19.000 0.052 0.000 0.824 211 A HN 0.412 nan 8.150 nan 0.000 0.444 212 V N 1.137 121.019 119.914 -0.054 0.000 2.252 212 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 212 V C 2.173 178.212 176.094 -0.092 0.000 1.056 212 V CA 2.420 64.695 62.300 -0.041 0.000 1.022 212 V CB -0.977 30.843 31.823 -0.005 0.000 0.641 212 V HN 0.498 nan 8.190 nan 0.000 0.445 213 D N 0.378 120.717 120.400 -0.102 0.000 2.158 213 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 213 D C 2.183 178.359 176.300 -0.208 0.000 0.995 213 D CA 1.745 55.676 54.000 -0.115 0.000 0.846 213 D CB -0.365 40.377 40.800 -0.097 0.000 0.941 213 D HN 0.487 nan 8.370 nan 0.000 0.456 214 A N 0.308 122.899 122.820 -0.381 0.000 1.898 214 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 214 A C 2.555 179.697 177.584 -0.738 0.000 1.181 214 A CA 1.201 52.789 52.037 -0.748 0.000 0.620 214 A CB -0.920 17.233 19.000 -1.411 0.000 0.819 214 A HN 0.347 nan 8.150 nan 0.000 0.442 215 C N -0.739 118.243 119.300 -0.530 0.000 2.413 215 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 215 C C 2.931 177.901 174.990 -0.033 0.000 1.248 215 C CA 1.160 60.082 59.018 -0.160 0.000 1.742 215 C CB -1.134 26.608 27.740 0.002 0.000 2.017 215 C HN 0.591 nan 8.230 nan 0.000 0.481 216 Q N 0.755 120.537 119.800 -0.031 0.000 2.030 216 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 216 Q C 2.585 178.693 176.000 0.180 0.000 0.986 216 Q CA 2.102 57.950 55.803 0.076 0.000 0.843 216 Q CB -0.898 27.874 28.738 0.057 0.000 0.904 216 Q HN 0.726 nan 8.270 nan 0.000 0.420 217 A N 1.146 124.002 122.820 0.059 0.000 1.883 217 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 217 A C 2.269 180.031 177.584 0.297 0.000 1.186 217 A CA 2.169 54.286 52.037 0.133 0.000 0.624 217 A CB -0.723 18.270 19.000 -0.011 0.000 0.822 217 A HN 0.387 nan 8.150 nan 0.000 0.444 218 A N -0.759 122.149 122.820 0.145 0.000 2.168 218 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 218 A C 2.187 179.900 177.584 0.215 0.000 1.152 218 A CA 1.401 53.559 52.037 0.202 0.000 0.716 218 A CB -0.634 18.529 19.000 0.271 0.000 0.794 218 A HN 1.013 nan 8.150 nan 0.000 0.465 219 A N -0.948 121.982 122.820 0.183 0.000 2.167 219 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 219 A C 0.770 178.347 177.584 -0.011 0.000 1.151 219 A CA 0.369 52.442 52.037 0.060 0.000 0.735 219 A CB -0.383 18.613 19.000 -0.007 0.000 0.802 219 A HN 0.611 nan 8.150 nan 0.000 0.467 220 H N -0.942 118.174 119.070 0.076 0.000 2.508 220 H HA 0.475 5.031 4.556 -0.000 0.000 0.344 220 H C 0.530 175.838 175.328 -0.033 0.000 1.192 220 H CA 0.221 56.256 56.048 -0.021 0.000 1.290 220 H CB 1.050 30.742 29.762 -0.118 0.000 1.571 220 H HN 0.160 nan 8.280 nan 0.000 0.555 221 S N 0.631 116.345 115.700 0.024 0.000 2.565 221 S HA 0.174 4.644 4.470 -0.000 0.000 0.276 221 S C -0.756 173.754 174.600 -0.150 0.000 1.326 221 S CA -0.278 57.916 58.200 -0.010 0.000 1.045 221 S CB 0.012 63.199 63.200 -0.022 0.000 0.918 221 S HN 0.609 nan 8.310 nan 0.000 0.505 222 H N 1.366 120.489 119.070 0.089 0.000 2.747 222 H HA 0.509 5.064 4.556 -0.000 0.000 0.371 222 H C -0.699 174.640 175.328 0.018 0.000 1.161 222 H CA -0.684 55.492 56.048 0.213 0.000 1.167 222 H CB 1.346 31.317 29.762 0.349 0.000 1.732 222 H HN 0.680 nan 8.280 nan 0.000 0.544 223 H N 2.597 121.824 119.070 0.261 0.000 2.505 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.338 223 H C -1.084 174.370 175.328 0.210 0.000 1.057 223 H CA -0.609 55.490 56.048 0.084 0.000 1.202 223 H CB 1.369 31.148 29.762 0.028 0.000 1.466 223 H HN 0.520 nan 8.280 nan 0.000 0.499 224 F N -0.640 119.377 119.950 0.111 0.000 2.719 224 F HA 0.403 4.930 4.527 -0.000 0.000 0.309 224 F C -1.283 174.534 175.800 0.027 0.000 1.138 224 F CA -1.359 56.679 58.000 0.063 0.000 0.943 224 F CB 1.033 40.054 39.000 0.035 0.000 1.304 224 F HN 0.209 nan 8.300 nan 0.000 0.445 225 M N 2.101 121.826 119.600 0.210 0.000 2.217 225 M HA 0.572 5.052 4.480 -0.000 0.000 0.354 225 M C 0.269 176.681 176.300 0.186 0.000 1.225 225 M CA 0.296 55.659 55.300 0.105 0.000 1.137 225 M CB 0.765 33.414 32.600 0.081 0.000 1.576 225 M HN 0.941 nan 8.290 nan 0.000 0.461 226 G N 1.683 110.528 108.800 0.075 0.000 2.690 226 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 226 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 226 G C -1.521 173.396 174.900 0.029 0.000 1.403 226 G CA -0.628 44.533 45.100 0.102 0.000 0.864 226 G HN 0.511 nan 8.290 nan 0.000 0.480 227 V N 1.298 121.229 119.914 0.029 0.000 2.465 227 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 227 V C 1.101 177.179 176.094 -0.026 0.000 1.045 227 V CA -0.184 62.117 62.300 0.002 0.000 0.938 227 V CB 0.973 32.803 31.823 0.011 0.000 0.986 227 V HN 1.070 nan 8.190 nan 0.000 0.467 228 T N 1.779 116.313 114.554 -0.033 0.000 2.849 228 T HA 0.333 4.683 4.350 -0.000 0.000 0.276 228 T C 0.953 175.599 174.700 -0.091 0.000 0.971 228 T CA -0.662 61.410 62.100 -0.046 0.000 0.949 228 T CB 0.859 69.721 68.868 -0.010 0.000 1.093 228 T HN 0.521 nan 8.240 nan 0.000 0.545 229 K N -0.440 119.892 120.400 -0.113 0.000 2.360 229 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 229 K C 1.358 177.789 176.600 -0.282 0.000 1.046 229 K CA 0.994 57.149 56.287 -0.220 0.000 0.945 229 K CB -0.187 32.181 32.500 -0.219 0.000 0.750 229 K HN 0.564 nan 8.250 nan 0.000 0.464 230 H N -0.625 118.396 119.070 -0.083 0.000 2.537 230 H HA 0.113 4.669 4.556 -0.000 0.000 0.295 230 H C 0.910 176.206 175.328 -0.053 0.000 1.054 230 H CA 0.568 56.579 56.048 -0.060 0.000 1.156 230 H CB 0.664 30.401 29.762 -0.042 0.000 1.468 230 H HN 0.418 nan 8.280 nan 0.000 0.551 231 G N 1.408 110.207 108.800 -0.002 0.000 2.153 231 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 231 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 231 G C 0.512 175.421 174.900 0.015 0.000 0.994 231 G CA 0.630 45.729 45.100 -0.001 0.000 0.698 231 G HN 0.407 nan 8.290 nan 0.000 0.521 232 V N -2.833 117.092 119.914 0.018 0.000 2.881 232 V HA 0.958 5.078 4.120 -0.000 0.000 0.316 232 V C 0.600 176.693 176.094 -0.003 0.000 1.070 232 V CA -0.784 61.518 62.300 0.004 0.000 0.976 232 V CB 1.707 33.530 31.823 0.001 0.000 1.038 232 V HN 1.682 nan 8.190 nan 0.000 0.446 233 A N 1.875 124.691 122.820 -0.007 0.000 2.409 233 A HA 0.856 5.176 4.320 -0.000 0.000 0.262 233 A C 0.353 177.929 177.584 -0.014 0.000 1.113 233 A CA 0.382 52.416 52.037 -0.005 0.000 0.790 233 A CB -0.106 18.892 19.000 -0.002 0.000 1.046 233 A HN 2.239 nan 8.150 nan 0.000 0.496 234 A N 2.157 124.964 122.820 -0.022 0.000 2.552 234 A HA 0.754 5.074 4.320 -0.000 0.000 0.288 234 A C -0.680 176.869 177.584 -0.057 0.000 1.193 234 A CA -0.666 51.348 52.037 -0.037 0.000 0.713 234 A CB 0.658 19.631 19.000 -0.045 0.000 1.305 234 A HN 0.739 nan 8.150 nan 0.000 0.424 235 I N 1.638 122.167 120.570 -0.069 0.000 2.312 235 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 235 I C -0.091 175.910 176.117 -0.193 0.000 1.031 235 I CA 0.089 61.328 61.300 -0.102 0.000 1.293 235 I CB 1.409 39.383 38.000 -0.043 0.000 1.403 235 I HN 0.521 nan 8.210 nan 0.000 0.484 236 T N 4.358 118.680 114.554 -0.385 0.000 2.837 236 T HA 0.320 4.670 4.350 -0.000 0.000 0.285 236 T C 0.095 174.454 174.700 -0.568 0.000 0.984 236 T CA -0.426 61.367 62.100 -0.512 0.000 1.049 236 T CB 1.113 69.469 68.868 -0.854 0.000 0.947 236 T HN 0.477 nan 8.240 nan 0.000 0.472 237 T N 3.232 117.537 114.554 -0.416 0.000 2.770 237 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 237 T C 0.569 175.085 174.700 -0.307 0.000 0.988 237 T CA -0.848 60.967 62.100 -0.477 0.000 0.957 237 T CB 1.021 69.639 68.868 -0.417 0.000 0.930 237 T HN 0.765 nan 8.240 nan 0.000 0.443 238 T N -0.085 114.338 114.554 -0.219 0.000 2.927 238 T HA 0.467 4.817 4.350 -0.000 0.000 0.281 238 T C 1.101 175.767 174.700 -0.056 0.000 0.998 238 T CA -0.916 61.146 62.100 -0.063 0.000 1.019 238 T CB 1.597 70.536 68.868 0.118 0.000 1.061 238 T HN 0.454 nan 8.240 nan 0.000 0.518 239 K N 0.465 120.848 120.400 -0.029 0.000 2.361 239 K HA 0.406 4.726 4.320 -0.000 0.000 0.196 239 K C 0.793 177.390 176.600 -0.006 0.000 1.039 239 K CA 0.696 56.966 56.287 -0.029 0.000 1.001 239 K CB -0.517 31.962 32.500 -0.036 0.000 0.795 239 K HN 1.322 nan 8.250 nan 0.000 0.495 240 G N 0.665 109.487 108.800 0.037 0.000 2.788 240 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 240 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 240 G C -1.645 173.257 174.900 0.004 0.000 1.147 240 G CA -0.402 44.731 45.100 0.055 0.000 0.755 240 G HN 0.323 nan 8.290 nan 0.000 0.634 241 N N 1.054 119.768 118.700 0.023 0.000 2.518 241 N HA 0.306 5.046 4.740 -0.000 0.000 0.254 241 N C 1.256 176.751 175.510 -0.024 0.000 0.979 241 N CA -0.243 52.797 53.050 -0.017 0.000 0.930 241 N CB 1.222 39.715 38.487 0.011 0.000 1.152 241 N HN 0.718 nan 8.380 nan 0.000 0.505 242 E N 2.453 122.559 120.200 -0.157 0.000 2.502 242 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 242 E C -0.354 176.222 176.600 -0.040 0.000 1.062 242 E CA 0.601 56.924 56.400 -0.128 0.000 0.867 242 E CB -0.393 29.191 29.700 -0.193 0.000 0.888 242 E HN 0.667 nan 8.360 nan 0.000 0.510 243 H N 0.051 119.208 119.070 0.144 0.000 2.550 243 H HA 0.267 4.823 4.556 -0.000 0.000 0.304 243 H C -0.296 175.241 175.328 0.349 0.000 1.086 243 H CA -0.862 55.316 56.048 0.217 0.000 1.089 243 H CB 0.074 29.949 29.762 0.188 0.000 1.528 243 H HN 0.100 nan 8.280 nan 0.000 0.539 244 C N 1.939 121.475 119.300 0.393 0.000 2.463 244 C HA 0.421 4.881 4.460 -0.000 0.000 0.380 244 C C 0.033 175.311 174.990 0.481 0.000 1.264 244 C CA -0.684 58.564 59.018 0.384 0.000 2.161 244 C CB -1.234 26.736 27.740 0.383 0.000 2.515 244 C HN 0.526 nan 8.230 nan 0.000 0.565 245 F N 0.119 120.247 119.950 0.296 0.000 2.685 245 F HA 0.784 5.311 4.527 -0.000 0.000 0.315 245 F C -0.906 175.053 175.800 0.264 0.000 1.126 245 F CA -1.458 56.685 58.000 0.237 0.000 0.950 245 F CB 0.287 39.403 39.000 0.193 0.000 1.360 245 F HN 0.224 nan 8.300 nan 0.000 0.469 246 V N 2.682 122.791 119.914 0.325 0.000 2.546 246 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 246 V C 0.050 176.297 176.094 0.255 0.000 1.050 246 V CA -0.478 61.953 62.300 0.218 0.000 0.981 246 V CB 1.309 33.240 31.823 0.180 0.000 0.990 246 V HN 0.605 nan 8.190 nan 0.000 0.474 247 I N 5.538 126.214 120.570 0.176 0.000 2.378 247 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 247 I C -0.352 175.865 176.117 0.168 0.000 0.992 247 I CA -0.454 60.965 61.300 0.198 0.000 1.154 247 I CB 1.536 39.641 38.000 0.175 0.000 1.315 247 I HN 0.348 nan 8.210 nan 0.000 0.448 248 L N 7.366 128.695 121.223 0.178 0.000 2.325 248 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 248 L C 0.578 177.557 176.870 0.181 0.000 1.089 248 L CA -0.204 54.735 54.840 0.166 0.000 0.836 248 L CB 0.095 42.257 42.059 0.172 0.000 1.184 248 L HN 0.694 nan 8.230 nan 0.000 0.444 249 R N 1.637 122.235 120.500 0.163 0.000 2.616 249 R HA 0.451 4.790 4.340 -0.000 0.000 0.427 249 R C 0.400 176.806 176.300 0.176 0.000 1.030 249 R CA -0.113 56.098 56.100 0.185 0.000 1.133 249 R CB -0.031 30.373 30.300 0.173 0.000 1.444 249 R HN 0.584 nan 8.270 nan 0.000 0.578 250 G N -0.369 108.525 108.800 0.156 0.000 2.601 250 G HA2 0.201 4.161 3.960 -0.000 0.000 0.252 250 G HA3 0.201 4.161 3.960 -0.000 0.000 0.252 250 G C 0.281 175.241 174.900 0.100 0.000 1.294 250 G CA 0.063 45.241 45.100 0.130 0.000 0.912 250 G HN 1.305 nan 8.290 nan 0.000 0.574 251 G N -2.586 106.266 108.800 0.087 0.000 2.357 251 G HA2 0.456 4.416 3.960 -0.000 0.000 0.289 251 G HA3 0.456 4.416 3.960 -0.000 0.000 0.289 251 G C 0.462 175.393 174.900 0.051 0.000 1.302 251 G CA 0.483 45.623 45.100 0.067 0.000 0.936 251 G HN 1.035 nan 8.290 nan 0.000 0.513 252 K N -0.108 120.317 120.400 0.041 0.000 2.063 252 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 252 K C 2.165 178.780 176.600 0.025 0.000 1.048 252 K CA 1.433 57.739 56.287 0.031 0.000 0.928 252 K CB -0.105 32.410 32.500 0.025 0.000 0.713 252 K HN 0.281 nan 8.250 nan 0.000 0.442 253 K N 0.558 120.972 120.400 0.022 0.000 2.585 253 K HA -0.047 4.273 4.320 -0.000 0.000 0.194 253 K C 0.589 177.195 176.600 0.011 0.000 1.037 253 K CA 0.729 57.025 56.287 0.014 0.000 0.964 253 K CB 0.083 32.590 32.500 0.012 0.000 0.787 253 K HN 0.407 nan 8.250 nan 0.000 0.488 254 G N 0.268 109.079 108.800 0.019 0.000 2.423 254 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.684 254 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.684 254 G C -0.347 174.567 174.900 0.022 0.000 1.309 254 G CA -0.514 44.593 45.100 0.013 0.000 0.950 254 G HN 0.104 nan 8.290 nan 0.000 0.587 255 T N -1.476 113.084 114.554 0.009 0.000 2.860 255 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 255 T C 0.632 175.296 174.700 -0.060 0.000 1.045 255 T CA 0.490 62.608 62.100 0.031 0.000 1.071 255 T CB 1.236 70.131 68.868 0.045 0.000 0.985 255 T HN 1.839 nan 8.240 nan 0.000 0.537 256 N N -0.034 118.677 118.700 0.018 0.000 2.628 256 N HA 0.105 4.845 4.740 -0.000 0.000 0.299 256 N C -0.406 175.141 175.510 0.062 0.000 1.834 256 N CA -0.895 52.146 53.050 -0.014 0.000 0.871 256 N CB -0.555 37.958 38.487 0.042 0.000 1.377 256 N HN 0.874 nan 8.380 nan 0.000 0.493 257 Y N -1.876 118.454 120.300 0.050 0.000 2.481 257 Y HA 0.410 4.960 4.550 -0.000 0.000 0.247 257 Y C -0.096 175.825 175.900 0.034 0.000 1.151 257 Y CA -1.069 57.064 58.100 0.056 0.000 1.238 257 Y CB -0.037 38.454 38.460 0.051 0.000 1.179 257 Y HN 0.009 nan 8.280 nan 0.000 0.524 258 D N 0.930 121.210 120.400 -0.200 0.000 2.466 258 D HA 0.303 4.943 4.640 -0.000 0.000 0.262 258 D C 1.255 177.537 176.300 -0.030 0.000 1.177 258 D CA 0.017 53.945 54.000 -0.120 0.000 1.035 258 D CB 1.386 42.029 40.800 -0.261 0.000 1.105 258 D HN 0.142 nan 8.370 nan 0.000 0.551 259 A N -0.117 122.695 122.820 -0.013 0.000 1.929 259 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 259 A C 1.997 179.578 177.584 -0.005 0.000 1.176 259 A CA 1.948 53.989 52.037 0.007 0.000 0.628 259 A CB -0.622 18.384 19.000 0.010 0.000 0.816 259 A HN 0.550 nan 8.150 nan 0.000 0.444 260 K N 0.642 121.027 120.400 -0.025 0.000 2.057 260 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 260 K C 2.049 178.637 176.600 -0.019 0.000 1.049 260 K CA 2.157 58.430 56.287 -0.023 0.000 0.931 260 K CB -0.533 31.946 32.500 -0.035 0.000 0.714 260 K HN 0.344 nan 8.250 nan 0.000 0.440 261 S N -0.247 115.432 115.700 -0.034 0.000 2.383 261 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 261 S C 1.938 176.548 174.600 0.016 0.000 1.026 261 S CA 1.196 59.385 58.200 -0.018 0.000 0.981 261 S CB -0.272 62.902 63.200 -0.044 0.000 0.818 261 S HN 0.127 nan 8.310 nan 0.000 0.472 262 V N 2.012 121.941 119.914 0.025 0.000 2.343 262 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 262 V C 2.652 178.767 176.094 0.036 0.000 1.051 262 V CA 1.667 63.995 62.300 0.046 0.000 1.036 262 V CB -1.151 30.706 31.823 0.056 0.000 0.654 262 V HN 0.536 nan 8.190 nan 0.000 0.451 263 A N -0.540 122.295 122.820 0.024 0.000 1.902 263 A HA -0.270 4.049 4.320 -0.000 0.000 0.217 263 A C 2.328 179.924 177.584 0.021 0.000 1.181 263 A CA 1.954 54.004 52.037 0.020 0.000 0.623 263 A CB -0.511 18.497 19.000 0.012 0.000 0.818 263 A HN 0.600 nan 8.150 nan 0.000 0.443 264 E N 0.033 120.243 120.200 0.017 0.000 2.106 264 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 264 E C 2.139 178.754 176.600 0.026 0.000 0.984 264 E CA 1.021 57.431 56.400 0.017 0.000 0.806 264 E CB -0.222 29.484 29.700 0.010 0.000 0.750 264 E HN 0.515 nan 8.360 nan 0.000 0.458 265 A N 1.649 124.490 122.820 0.035 0.000 1.858 265 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 265 A C 2.082 179.695 177.584 0.048 0.000 1.190 265 A CA 1.785 53.850 52.037 0.048 0.000 0.617 265 A CB -0.398 18.641 19.000 0.065 0.000 0.827 265 A HN 0.175 nan 8.150 nan 0.000 0.443 266 K N -0.034 120.393 120.400 0.046 0.000 2.113 266 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 266 K C 2.133 178.754 176.600 0.036 0.000 1.047 266 K CA 1.237 57.550 56.287 0.043 0.000 0.928 266 K CB -0.383 32.140 32.500 0.039 0.000 0.716 266 K HN 0.447 nan 8.250 nan 0.000 0.446 267 A N 1.234 124.071 122.820 0.029 0.000 2.019 267 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 267 A C 1.831 179.430 177.584 0.024 0.000 1.164 267 A CA 1.291 53.342 52.037 0.024 0.000 0.644 267 A CB -0.272 18.739 19.000 0.018 0.000 0.805 267 A HN 0.336 nan 8.150 nan 0.000 0.449 268 Q N -0.773 119.044 119.800 0.028 0.000 2.424 268 Q HA 0.240 4.580 4.340 -0.000 0.000 0.204 268 Q C -0.307 175.711 176.000 0.031 0.000 0.933 268 Q CA -0.144 55.675 55.803 0.027 0.000 0.929 268 Q CB 0.053 28.807 28.738 0.026 0.000 1.037 268 Q HN 0.582 nan 8.270 nan 0.000 0.511 269 L N 3.068 124.314 121.223 0.038 0.000 2.349 269 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 269 L C -1.889 175.005 176.870 0.039 0.000 1.115 269 L CA -1.963 52.904 54.840 0.045 0.000 0.820 269 L CB 0.046 42.139 42.059 0.058 0.000 1.135 269 L HN -0.031 nan 8.230 nan 0.000 0.445 270 P HA 0.124 nan 4.420 nan 0.000 0.272 270 P C -0.549 176.773 177.300 0.037 0.000 1.240 270 P CA -0.556 62.564 63.100 0.035 0.000 0.791 270 P CB 0.562 32.282 31.700 0.035 0.000 0.978 271 A N 0.539 123.377 122.820 0.031 0.000 2.561 271 A HA 0.382 4.702 4.320 -0.000 0.000 0.234 271 A C 1.473 179.077 177.584 0.033 0.000 1.055 271 A CA 0.820 52.875 52.037 0.029 0.000 0.756 271 A CB -1.451 17.562 19.000 0.023 0.000 0.986 271 A HN 0.974 nan 8.150 nan 0.000 0.505 272 G N 1.237 110.059 108.800 0.036 0.000 2.179 272 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 272 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 272 G C 0.556 175.492 174.900 0.059 0.000 0.977 272 G CA 0.448 45.572 45.100 0.041 0.000 0.641 272 G HN 1.211 nan 8.290 nan 0.000 0.533 273 S N 1.007 116.745 115.700 0.064 0.000 2.568 273 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 273 S C 0.728 175.387 174.600 0.099 0.000 1.338 273 S CA -0.319 57.934 58.200 0.088 0.000 1.045 273 S CB 0.584 63.834 63.200 0.084 0.000 0.873 273 S HN 0.474 nan 8.310 nan 0.000 0.516 274 N N 0.777 119.561 118.700 0.140 0.000 2.463 274 N HA 0.334 5.074 4.740 -0.000 0.000 0.270 274 N C 0.619 176.197 175.510 0.114 0.000 1.205 274 N CA -0.193 52.938 53.050 0.135 0.000 0.974 274 N CB 0.414 39.026 38.487 0.210 0.000 1.197 274 N HN 0.679 nan 8.380 nan 0.000 0.504 275 G N -0.186 108.642 108.800 0.046 0.000 2.667 275 G HA2 0.343 4.303 3.960 -0.000 0.000 0.250 275 G HA3 0.343 4.303 3.960 -0.000 0.000 0.250 275 G C -0.041 174.908 174.900 0.082 0.000 1.212 275 G CA -0.340 44.781 45.100 0.034 0.000 0.874 275 G HN 0.378 nan 8.290 nan 0.000 0.561 276 L N 0.113 121.396 121.223 0.101 0.000 2.360 276 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 276 L C 0.409 177.381 176.870 0.170 0.000 1.057 276 L CA -0.599 54.350 54.840 0.181 0.000 0.803 276 L CB 1.834 43.976 42.059 0.139 0.000 1.207 276 L HN 0.520 nan 8.230 nan 0.000 0.445 277 M N 3.128 122.896 119.600 0.281 0.000 2.436 277 M HA 0.552 5.032 4.480 -0.000 0.000 0.331 277 M C -1.416 174.999 176.300 0.192 0.000 1.135 277 M CA -0.356 55.078 55.300 0.223 0.000 0.987 277 M CB 1.695 34.523 32.600 0.380 0.000 1.687 277 M HN 0.422 nan 8.290 nan 0.000 0.445 278 I N 3.529 124.186 120.570 0.144 0.000 2.355 278 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 278 I C -0.747 175.455 176.117 0.143 0.000 0.999 278 I CA -0.760 60.653 61.300 0.189 0.000 1.163 278 I CB 1.469 39.625 38.000 0.261 0.000 1.316 278 I HN 0.623 nan 8.210 nan 0.000 0.454 279 D N 5.783 126.286 120.400 0.171 0.000 2.317 279 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 279 D C 0.560 177.011 176.300 0.253 0.000 1.174 279 D CA 0.134 54.226 54.000 0.153 0.000 0.866 279 D CB 0.741 41.665 40.800 0.207 0.000 1.127 279 D HN 0.284 nan 8.370 nan 0.000 0.467 280 Y N 1.801 122.104 120.300 0.006 0.000 2.439 280 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 280 Y C 1.765 177.620 175.900 -0.076 0.000 1.130 280 Y CA 0.109 58.162 58.100 -0.078 0.000 1.254 280 Y CB -0.502 37.900 38.460 -0.096 0.000 1.000 280 Y HN 0.264 nan 8.280 nan 0.000 0.554 281 S N -2.297 113.467 115.700 0.106 0.000 2.561 281 S HA 0.418 4.888 4.470 -0.000 0.000 0.282 281 S C -0.152 174.414 174.600 -0.056 0.000 1.123 281 S CA 0.210 58.363 58.200 -0.079 0.000 1.011 281 S CB 0.262 63.285 63.200 -0.295 0.000 1.244 281 S HN 0.504 nan 8.310 nan 0.000 0.503 282 H N -0.651 118.466 119.070 0.078 0.000 1.452 282 H HA -0.235 4.321 4.556 -0.000 0.000 0.090 282 H C 1.504 176.881 175.328 0.083 0.000 0.968 282 H CA 1.401 57.494 56.048 0.075 0.000 1.901 282 H CB -1.595 28.211 29.762 0.072 0.000 2.257 282 H HN 0.707 nan 8.280 nan 0.000 0.961 283 G N -0.303 108.638 108.800 0.236 0.000 2.450 283 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 283 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 283 G C 1.294 176.289 174.900 0.158 0.000 1.130 283 G CA 1.324 46.521 45.100 0.160 0.000 0.760 283 G HN 0.542 nan 8.290 nan 0.000 0.557 284 N N 0.329 119.138 118.700 0.181 0.000 2.494 284 N HA 0.016 4.756 4.740 -0.000 0.000 0.182 284 N C 1.897 177.482 175.510 0.124 0.000 1.076 284 N CA 0.453 53.634 53.050 0.218 0.000 0.908 284 N CB 0.197 38.840 38.487 0.260 0.000 0.967 284 N HN 0.156 nan 8.380 nan 0.000 0.449 285 S N 0.455 116.194 115.700 0.065 0.000 2.575 285 S HA 0.087 4.556 4.470 -0.000 0.000 0.215 285 S C 0.107 174.724 174.600 0.029 0.000 0.966 285 S CA -0.315 57.892 58.200 0.013 0.000 0.911 285 S CB 0.048 63.242 63.200 -0.010 0.000 0.780 285 S HN 0.241 nan 8.310 nan 0.000 0.514 286 N N 2.085 120.823 118.700 0.062 0.000 2.727 286 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 286 N C -0.457 175.076 175.510 0.037 0.000 1.048 286 N CA 0.895 53.977 53.050 0.054 0.000 0.714 286 N CB -1.298 37.218 38.487 0.049 0.000 0.959 286 N HN 0.572 nan 8.380 nan 0.000 0.544 287 K N -2.170 118.256 120.400 0.045 0.000 3.160 287 K HA -0.226 4.094 4.320 -0.000 0.000 0.280 287 K C -0.622 176.004 176.600 0.044 0.000 1.154 287 K CA 1.190 57.506 56.287 0.049 0.000 0.822 287 K CB -0.865 31.663 32.500 0.047 0.000 1.239 287 K HN 0.449 nan 8.250 nan 0.000 0.489 288 D N -0.161 120.251 120.400 0.020 0.000 2.375 288 D HA 0.141 4.781 4.640 -0.000 0.000 0.241 288 D C 0.686 176.939 176.300 -0.078 0.000 1.361 288 D CA -0.862 53.120 54.000 -0.030 0.000 0.995 288 D CB 0.420 41.161 40.800 -0.098 0.000 1.312 288 D HN 0.032 nan 8.370 nan 0.000 0.576 289 F N 3.325 123.253 119.950 -0.037 0.000 2.192 289 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 289 F C 1.567 177.340 175.800 -0.045 0.000 1.079 289 F CA 0.890 58.861 58.000 -0.048 0.000 1.303 289 F CB -0.371 38.603 39.000 -0.043 0.000 1.024 289 F HN 0.183 nan 8.300 nan 0.000 0.494 290 R N 0.684 120.509 120.500 -1.125 0.000 2.293 290 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 290 R C 1.295 177.398 176.300 -0.329 0.000 1.091 290 R CA 0.929 56.600 56.100 -0.714 0.000 1.004 290 R CB -0.764 29.114 30.300 -0.704 0.000 0.865 290 R HN 0.375 nan 8.270 nan 0.000 0.469 291 N N 1.181 119.734 118.700 -0.246 0.000 2.459 291 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 291 N C 1.413 176.801 175.510 -0.203 0.000 1.046 291 N CA 0.771 53.711 53.050 -0.183 0.000 0.904 291 N CB 0.075 38.484 38.487 -0.130 0.000 0.964 291 N HN 0.412 nan 8.380 nan 0.000 0.444 292 Q N 0.368 120.082 119.800 -0.144 0.000 2.077 292 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 292 Q C -0.705 175.158 176.000 -0.230 0.000 0.989 292 Q CA 1.495 57.223 55.803 -0.125 0.000 0.853 292 Q CB -1.029 27.741 28.738 0.053 0.000 0.907 292 Q HN 0.363 nan 8.270 nan 0.000 0.418 293 P HA -0.166 nan 4.420 nan 0.000 0.218 293 P C 0.559 177.720 177.300 -0.233 0.000 1.148 293 P CA 1.359 64.356 63.100 -0.172 0.000 0.822 293 P CB -0.005 31.629 31.700 -0.109 0.000 0.784 294 K N -0.801 119.454 120.400 -0.242 0.000 2.103 294 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 294 K C 1.937 178.318 176.600 -0.365 0.000 1.052 294 K CA 0.986 57.133 56.287 -0.234 0.000 0.945 294 K CB -0.789 31.611 32.500 -0.167 0.000 0.722 294 K HN 0.021 nan 8.250 nan 0.000 0.443 295 V N 2.277 121.838 119.914 -0.588 0.000 2.295 295 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 295 V C 2.127 177.699 176.094 -0.869 0.000 1.049 295 V CA 2.018 63.736 62.300 -0.971 0.000 1.024 295 V CB -0.734 30.404 31.823 -1.141 0.000 0.648 295 V HN 0.374 nan 8.190 nan 0.000 0.447 296 N N 0.759 118.844 118.700 -1.026 0.000 2.060 296 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 296 N C 1.477 176.810 175.510 -0.295 0.000 1.028 296 N CA 2.152 54.759 53.050 -0.738 0.000 0.861 296 N CB -0.329 37.945 38.487 -0.354 0.000 1.029 296 N HN 0.480 nan 8.380 nan 0.000 0.428 297 D N -0.683 119.579 120.400 -0.231 0.000 2.117 297 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 297 D C 2.025 178.278 176.300 -0.078 0.000 0.987 297 D CA 0.805 54.734 54.000 -0.118 0.000 0.829 297 D CB -0.397 40.346 40.800 -0.096 0.000 0.961 297 D HN 0.151 nan 8.370 nan 0.000 0.460 298 V N 0.589 120.451 119.914 -0.087 0.000 2.427 298 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 298 V C 2.562 178.681 176.094 0.042 0.000 1.051 298 V CA 0.912 63.227 62.300 0.025 0.000 1.048 298 V CB -0.252 31.685 31.823 0.190 0.000 0.666 298 V HN 0.060 nan 8.190 nan 0.000 0.456 299 V N -1.474 118.437 119.914 -0.006 0.000 2.488 299 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 299 V C 2.494 178.621 176.094 0.055 0.000 1.046 299 V CA 1.748 64.087 62.300 0.066 0.000 1.053 299 V CB -0.467 31.429 31.823 0.122 0.000 0.679 299 V HN 0.619 nan 8.190 nan 0.000 0.458 300 C N -0.225 119.088 119.300 0.021 0.000 2.413 300 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 300 C C 2.814 177.814 174.990 0.017 0.000 1.248 300 C CA 1.302 60.332 59.018 0.020 0.000 1.742 300 C CB -0.800 26.940 27.740 -0.001 0.000 2.017 300 C HN 0.604 nan 8.230 nan 0.000 0.481 301 E N 0.568 120.775 120.200 0.012 0.000 2.110 301 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 301 E C 2.140 178.753 176.600 0.022 0.000 0.988 301 E CA 1.449 57.857 56.400 0.013 0.000 0.804 301 E CB -0.244 29.464 29.700 0.013 0.000 0.745 301 E HN 0.706 nan 8.360 nan 0.000 0.458 302 Q N -0.005 119.815 119.800 0.034 0.000 2.046 302 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 302 Q C 2.505 178.524 176.000 0.031 0.000 0.975 302 Q CA 1.314 57.138 55.803 0.036 0.000 0.836 302 Q CB -0.068 28.701 28.738 0.051 0.000 0.896 302 Q HN 0.307 nan 8.270 nan 0.000 0.428 303 I N 0.955 121.546 120.570 0.035 0.000 2.127 303 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 303 I C 2.461 178.589 176.117 0.018 0.000 1.075 303 I CA 1.158 62.475 61.300 0.028 0.000 1.334 303 I CB -0.478 37.542 38.000 0.032 0.000 1.040 303 I HN 0.184 nan 8.210 nan 0.000 0.405 304 A N 0.467 123.297 122.820 0.016 0.000 1.978 304 A HA -0.237 4.082 4.320 -0.000 0.000 0.220 304 A C 1.756 179.345 177.584 0.009 0.000 1.170 304 A CA 2.187 54.229 52.037 0.010 0.000 0.636 304 A CB -0.954 18.049 19.000 0.006 0.000 0.810 304 A HN 0.554 nan 8.150 nan 0.000 0.448 305 N N -1.421 117.286 118.700 0.011 0.000 2.313 305 N HA 0.364 5.104 4.740 -0.000 0.000 0.207 305 N C 0.745 176.262 175.510 0.011 0.000 1.141 305 N CA 0.668 53.724 53.050 0.010 0.000 0.830 305 N CB 0.471 38.964 38.487 0.010 0.000 1.008 305 N HN 0.574 nan 8.380 nan 0.000 0.481 306 G N 0.741 109.548 108.800 0.012 0.000 2.163 306 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.213 306 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.213 306 G C -0.137 174.772 174.900 0.015 0.000 0.991 306 G CA -0.485 44.622 45.100 0.012 0.000 0.653 306 G HN 0.319 nan 8.290 nan 0.000 0.518 307 E N 1.141 121.352 120.200 0.019 0.000 2.238 307 E HA 0.340 4.689 4.350 -0.000 0.000 0.264 307 E C 1.240 177.854 176.600 0.022 0.000 1.136 307 E CA -0.143 56.271 56.400 0.024 0.000 0.929 307 E CB 0.063 29.782 29.700 0.033 0.000 1.010 307 E HN 0.257 nan 8.360 nan 0.000 0.440 308 N N 3.409 122.121 118.700 0.019 0.000 2.325 308 N HA 0.044 4.784 4.740 -0.000 0.000 0.182 308 N C 0.785 176.305 175.510 0.017 0.000 1.088 308 N CA 0.770 53.828 53.050 0.014 0.000 0.879 308 N CB 0.412 38.906 38.487 0.011 0.000 0.983 308 N HN 0.492 nan 8.380 nan 0.000 0.471 309 A N 0.646 123.482 122.820 0.026 0.000 2.119 309 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 309 A C 1.010 178.617 177.584 0.039 0.000 1.152 309 A CA 0.187 52.245 52.037 0.034 0.000 0.708 309 A CB -0.200 18.827 19.000 0.044 0.000 0.805 309 A HN 0.132 nan 8.150 nan 0.000 0.460 310 I N 1.426 122.020 120.570 0.040 0.000 2.363 310 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 310 I C 1.265 177.389 176.117 0.012 0.000 1.075 310 I CA 0.372 61.700 61.300 0.045 0.000 1.333 310 I CB 1.166 39.204 38.000 0.064 0.000 1.415 310 I HN 0.307 nan 8.210 nan 0.000 0.502 311 T N 0.682 115.226 114.554 -0.017 0.000 3.004 311 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 311 T C 0.474 175.110 174.700 -0.106 0.000 0.986 311 T CA -0.192 61.868 62.100 -0.067 0.000 0.902 311 T CB 0.576 69.382 68.868 -0.104 0.000 1.118 311 T HN 0.598 nan 8.240 nan 0.000 0.522 312 G N 1.082 109.836 108.800 -0.077 0.000 2.659 312 G HA2 0.654 4.614 3.960 -0.000 0.000 0.296 312 G HA3 0.654 4.614 3.960 -0.000 0.000 0.296 312 G C -1.269 173.597 174.900 -0.057 0.000 1.369 312 G CA -0.413 44.627 45.100 -0.099 0.000 0.937 312 G HN 0.906 nan 8.290 nan 0.000 0.485 313 V N -1.076 118.757 119.914 -0.135 0.000 3.078 313 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 313 V C -0.606 175.309 176.094 -0.299 0.000 1.138 313 V CA -1.224 60.924 62.300 -0.253 0.000 1.007 313 V CB 1.998 33.532 31.823 -0.482 0.000 1.045 313 V HN 1.040 nan 8.190 nan 0.000 0.432 314 M N 3.337 122.722 119.600 -0.357 0.000 2.386 314 M HA 0.777 5.257 4.480 -0.000 0.000 0.293 314 M C -2.257 173.869 176.300 -0.289 0.000 1.120 314 M CA -0.529 54.632 55.300 -0.232 0.000 0.909 314 M CB 2.054 34.617 32.600 -0.062 0.000 1.661 314 M HN 0.811 nan 8.290 nan 0.000 0.452 315 I N 3.127 123.582 120.570 -0.191 0.000 2.607 315 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 315 I C -0.945 175.134 176.117 -0.063 0.000 1.129 315 I CA -0.617 60.608 61.300 -0.126 0.000 1.042 315 I CB 2.507 40.431 38.000 -0.128 0.000 1.242 315 I HN 0.692 nan 8.210 nan 0.000 0.421 316 E N 4.160 124.332 120.200 -0.046 0.000 2.081 316 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 316 E C -0.850 175.734 176.600 -0.026 0.000 0.986 316 E CA -0.238 56.118 56.400 -0.072 0.000 0.796 316 E CB 1.823 31.452 29.700 -0.120 0.000 1.085 316 E HN 0.454 nan 8.360 nan 0.000 0.398 317 S N 3.781 119.462 115.700 -0.032 0.000 2.541 317 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 317 S C -1.073 173.500 174.600 -0.044 0.000 1.112 317 S CA -0.743 57.492 58.200 0.058 0.000 0.925 317 S CB 1.340 64.662 63.200 0.203 0.000 1.067 317 S HN 0.473 nan 8.310 nan 0.000 0.479 318 N N 2.111 120.854 118.700 0.072 0.000 3.157 318 N HA 0.511 5.251 4.740 -0.000 0.000 0.291 318 N C 1.011 176.705 175.510 0.306 0.000 1.515 318 N CA -0.670 52.373 53.050 -0.011 0.000 0.807 318 N CB 1.112 39.532 38.487 -0.111 0.000 1.672 318 N HN 0.615 nan 8.380 nan 0.000 0.592 319 I N 0.370 121.075 120.570 0.225 0.000 2.142 319 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 319 I C 0.272 176.503 176.117 0.191 0.000 1.078 319 I CA 1.047 62.491 61.300 0.240 0.000 1.343 319 I CB -0.110 37.912 38.000 0.037 0.000 1.046 319 I HN 0.306 nan 8.210 nan 0.000 0.405 320 N N 0.804 119.549 118.700 0.075 0.000 2.335 320 N HA 0.224 4.964 4.740 -0.000 0.000 0.304 320 N C -0.710 174.795 175.510 -0.008 0.000 1.135 320 N CA -0.476 52.607 53.050 0.055 0.000 0.817 320 N CB 1.589 40.096 38.487 0.034 0.000 1.294 320 N HN 0.199 nan 8.380 nan 0.000 0.497 321 E N -0.157 120.030 120.200 -0.022 0.000 2.351 321 E HA 0.586 4.936 4.350 -0.000 0.000 0.255 321 E C 0.687 177.095 176.600 -0.319 0.000 1.188 321 E CA -0.530 55.778 56.400 -0.154 0.000 0.940 321 E CB 0.424 30.120 29.700 -0.007 0.000 1.094 321 E HN 0.631 nan 8.360 nan 0.000 0.474 322 G N 0.621 108.945 108.800 -0.793 0.000 2.542 322 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 322 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 322 G C -0.503 174.119 174.900 -0.463 0.000 1.286 322 G CA 0.072 44.702 45.100 -0.783 0.000 0.904 322 G HN 1.241 nan 8.290 nan 0.000 0.577 323 N N -1.450 117.094 118.700 -0.259 0.000 3.506 323 N HA 0.684 5.424 4.740 -0.000 0.000 0.331 323 N C -0.822 174.624 175.510 -0.106 0.000 1.631 323 N CA -0.085 52.871 53.050 -0.157 0.000 0.786 323 N CB 1.420 39.834 38.487 -0.120 0.000 2.023 323 N HN 1.397 nan 8.380 nan 0.000 0.621 324 Q N -1.018 118.726 119.800 -0.094 0.000 2.776 324 Q HA 0.442 4.782 4.340 -0.000 0.000 0.289 324 Q C -1.527 174.414 176.000 -0.098 0.000 0.912 324 Q CA -1.279 54.473 55.803 -0.085 0.000 0.789 324 Q CB 1.174 29.858 28.738 -0.091 0.000 1.498 324 Q HN 0.702 nan 8.270 nan 0.000 0.408 336 Y N 2.748 123.054 120.300 0.011 0.000 2.497 336 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 336 Y C 1.303 177.213 175.900 0.017 0.000 1.199 336 Y CA 2.037 60.145 58.100 0.013 0.000 1.425 336 Y CB 1.118 39.578 38.460 -0.001 0.000 1.291 336 Y HN 0.859 nan 8.280 nan 0.000 0.562 337 G N 3.388 111.775 108.800 -0.688 0.000 2.179 337 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 337 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 337 G C -0.871 173.907 174.900 -0.204 0.000 1.010 337 G CA 0.286 45.033 45.100 -0.587 0.000 0.736 337 G HN 0.769 nan 8.290 nan 0.000 0.513 338 V N 0.392 120.244 119.914 -0.102 0.000 2.540 338 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 338 V C 0.856 176.946 176.094 -0.007 0.000 1.035 338 V CA -0.185 62.080 62.300 -0.059 0.000 0.873 338 V CB 1.763 33.556 31.823 -0.050 0.000 0.992 338 V HN 0.647 nan 8.190 nan 0.000 0.428 339 S N 4.118 119.789 115.700 -0.050 0.000 2.549 339 S HA 0.192 4.662 4.470 -0.000 0.000 0.286 339 S C 0.922 175.460 174.600 -0.102 0.000 1.314 339 S CA -0.138 58.046 58.200 -0.025 0.000 1.062 339 S CB 0.234 63.397 63.200 -0.062 0.000 0.865 339 S HN 0.741 nan 8.310 nan 0.000 0.498 340 I N 2.278 122.739 120.570 -0.182 0.000 3.875 340 I HA 0.228 4.398 4.170 -0.000 0.000 0.329 340 I C 0.815 176.882 176.117 -0.084 0.000 1.295 340 I CA -0.167 60.973 61.300 -0.266 0.000 1.129 340 I CB -0.447 37.189 38.000 -0.607 0.000 1.008 340 I HN 0.674 nan 8.210 nan 0.000 0.413 341 T N -2.278 112.286 114.554 0.017 0.000 1.744 341 T HA 0.303 4.653 4.350 -0.000 0.000 0.186 341 T C 0.179 174.902 174.700 0.037 0.000 0.723 341 T CA -0.330 61.819 62.100 0.083 0.000 1.264 341 T CB -0.263 68.712 68.868 0.178 0.000 3.334 341 T HN 0.011 nan 8.240 nan 0.000 0.421 342 D N 1.903 122.334 120.400 0.052 0.000 2.382 342 D HA 0.525 5.165 4.640 -0.000 0.000 0.240 342 D C 0.052 176.322 176.300 -0.050 0.000 1.146 342 D CA -0.013 53.999 54.000 0.019 0.000 0.897 342 D CB 0.742 41.558 40.800 0.027 0.000 1.197 342 D HN 0.804 nan 8.370 nan 0.000 0.432 343 A N 1.233 124.011 122.820 -0.071 0.000 2.440 343 A HA 0.365 4.684 4.320 -0.000 0.000 0.251 343 A C -0.073 177.374 177.584 -0.228 0.000 1.089 343 A CA -0.313 51.590 52.037 -0.224 0.000 0.779 343 A CB 0.154 19.036 19.000 -0.197 0.000 1.022 343 A HN 0.616 nan 8.150 nan 0.000 0.492 344 C N 1.932 121.014 119.300 -0.363 0.000 2.562 344 C HA 0.643 5.103 4.460 -0.000 0.000 0.332 344 C C 0.654 175.556 174.990 -0.146 0.000 1.201 344 C CA -0.678 58.232 59.018 -0.180 0.000 1.803 344 C CB 0.812 28.470 27.740 -0.137 0.000 2.328 344 C HN 0.862 nan 8.230 nan 0.000 0.500 345 I N 1.121 121.759 120.570 0.112 0.000 2.882 345 I HA 0.597 4.767 4.170 -0.000 0.000 0.286 345 I C 0.677 176.855 176.117 0.102 0.000 1.139 345 I CA 0.242 61.658 61.300 0.194 0.000 1.379 345 I CB 0.043 38.150 38.000 0.178 0.000 1.410 345 I HN 0.694 nan 8.210 nan 0.000 0.594 346 G N 2.427 111.299 108.800 0.120 0.000 2.557 346 G HA2 0.078 4.038 3.960 -0.000 0.000 0.292 346 G HA3 0.078 4.038 3.960 -0.000 0.000 0.292 346 G C 0.101 175.097 174.900 0.160 0.000 1.237 346 G CA -0.684 44.502 45.100 0.143 0.000 0.978 346 G HN 1.056 nan 8.290 nan 0.000 0.498 347 W N -0.034 121.317 121.300 0.086 0.000 2.379 347 W HA -0.090 4.570 4.660 -0.000 0.000 0.307 347 W C 1.923 178.464 176.519 0.036 0.000 1.200 347 W CA 1.671 59.056 57.345 0.067 0.000 1.297 347 W CB 0.097 29.578 29.460 0.035 0.000 1.140 347 W HN 0.693 nan 8.180 nan 0.000 0.507 348 E N 0.117 120.240 120.200 -0.128 0.000 2.077 348 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 348 E C 2.136 178.597 176.600 -0.232 0.000 0.989 348 E CA 2.765 59.044 56.400 -0.201 0.000 0.800 348 E CB -0.873 28.816 29.700 -0.019 0.000 0.746 348 E HN 0.056 nan 8.360 nan 0.000 0.452 349 T N 0.183 114.662 114.554 -0.126 0.000 2.746 349 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 349 T C 1.891 176.483 174.700 -0.179 0.000 1.039 349 T CA 1.714 63.753 62.100 -0.101 0.000 1.142 349 T CB -0.558 68.302 68.868 -0.014 0.000 0.866 349 T HN 0.217 nan 8.240 nan 0.000 0.444 350 T N 2.255 116.651 114.554 -0.263 0.000 2.635 350 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 350 T C 1.905 176.330 174.700 -0.458 0.000 1.040 350 T CA 1.610 63.503 62.100 -0.345 0.000 1.156 350 T CB -0.417 68.221 68.868 -0.383 0.000 0.863 350 T HN 0.580 nan 8.240 nan 0.000 0.430 351 E N 0.639 120.420 120.200 -0.699 0.000 2.065 351 E HA -0.229 4.120 4.350 -0.000 0.000 0.201 351 E C 2.167 178.620 176.600 -0.246 0.000 1.016 351 E CA 1.525 57.637 56.400 -0.480 0.000 0.818 351 E CB -0.252 29.190 29.700 -0.429 0.000 0.749 351 E HN 0.402 nan 8.360 nan 0.000 0.453 352 D N 0.192 120.472 120.400 -0.200 0.000 2.097 352 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 352 D C 1.975 178.219 176.300 -0.093 0.000 0.989 352 D CA 0.804 54.733 54.000 -0.118 0.000 0.827 352 D CB -0.012 40.729 40.800 -0.097 0.000 0.966 352 D HN -0.036 nan 8.370 nan 0.000 0.456 353 V N 0.485 120.343 119.914 -0.093 0.000 2.287 353 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 353 V C 2.653 178.730 176.094 -0.028 0.000 1.053 353 V CA 1.426 63.703 62.300 -0.038 0.000 1.027 353 V CB -0.473 31.354 31.823 0.006 0.000 0.646 353 V HN 0.300 nan 8.190 nan 0.000 0.447 354 L N -0.892 120.288 121.223 -0.071 0.000 2.156 354 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 354 L C 2.680 179.522 176.870 -0.047 0.000 1.095 354 L CA 1.262 56.069 54.840 -0.055 0.000 0.770 354 L CB -0.525 41.488 42.059 -0.077 0.000 0.914 354 L HN 0.216 nan 8.230 nan 0.000 0.439 355 R N 0.095 120.558 120.500 -0.062 0.000 2.115 355 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 355 R C 2.241 178.523 176.300 -0.030 0.000 1.111 355 R CA 0.946 57.019 56.100 -0.044 0.000 0.976 355 R CB -0.060 30.209 30.300 -0.051 0.000 0.870 355 R HN 0.293 nan 8.270 nan 0.000 0.445 356 K N 0.287 120.670 120.400 -0.030 0.000 2.062 356 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 356 K C 1.939 178.536 176.600 -0.005 0.000 1.051 356 K CA 0.824 57.099 56.287 -0.020 0.000 0.941 356 K CB -0.114 32.371 32.500 -0.025 0.000 0.719 356 K HN 0.017 nan 8.250 nan 0.000 0.440 357 L N 1.199 122.426 121.223 0.006 0.000 2.017 357 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 357 L C 2.171 179.044 176.870 0.005 0.000 1.073 357 L CA 1.790 56.644 54.840 0.022 0.000 0.745 357 L CB -0.738 41.346 42.059 0.042 0.000 0.894 357 L HN 0.112 nan 8.230 nan 0.000 0.432 358 A N -0.294 122.522 122.820 -0.007 0.000 1.892 358 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 358 A C 2.480 180.059 177.584 -0.008 0.000 1.188 358 A CA 2.321 54.352 52.037 -0.010 0.000 0.631 358 A CB -1.332 17.659 19.000 -0.016 0.000 0.822 358 A HN 0.610 nan 8.150 nan 0.000 0.447 359 A N -0.227 122.589 122.820 -0.008 0.000 1.883 359 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 359 A C 2.565 180.147 177.584 -0.003 0.000 1.186 359 A CA 2.489 54.522 52.037 -0.007 0.000 0.624 359 A CB -1.212 17.782 19.000 -0.010 0.000 0.822 359 A HN 1.219 nan 8.150 nan 0.000 0.444 360 A N -0.605 122.215 122.820 -0.000 0.000 1.917 360 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 360 A C 2.252 179.839 177.584 0.004 0.000 1.182 360 A CA 1.986 54.026 52.037 0.004 0.000 0.633 360 A CB -1.122 17.886 19.000 0.012 0.000 0.819 360 A HN 0.453 nan 8.150 nan 0.000 0.448 361 V N 0.058 119.973 119.914 0.002 0.000 2.282 361 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 361 V C 2.672 178.764 176.094 -0.003 0.000 1.057 361 V CA 2.436 64.735 62.300 -0.001 0.000 1.032 361 V CB -0.836 30.983 31.823 -0.007 0.000 0.645 361 V HN 0.554 nan 8.190 nan 0.000 0.447 362 R N -0.488 120.010 120.500 -0.004 0.000 2.096 362 R HA -0.243 4.097 4.340 -0.000 0.000 0.240 362 R C 2.412 178.710 176.300 -0.002 0.000 1.139 362 R CA 2.033 58.130 56.100 -0.004 0.000 0.952 362 R CB -0.381 29.916 30.300 -0.005 0.000 0.854 362 R HN 0.620 nan 8.270 nan 0.000 0.436 363 Q N -0.219 119.580 119.800 -0.001 0.000 2.079 363 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 363 Q C 2.179 178.180 176.000 0.001 0.000 0.974 363 Q CA 1.241 57.044 55.803 0.000 0.000 0.840 363 Q CB -0.127 28.611 28.738 0.000 0.000 0.898 363 Q HN 0.242 nan 8.270 nan 0.000 0.430 364 R N 0.932 121.434 120.500 0.003 0.000 2.091 364 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 364 R C 2.122 178.423 176.300 0.002 0.000 1.136 364 R CA 1.334 57.436 56.100 0.004 0.000 0.959 364 R CB 0.033 30.336 30.300 0.005 0.000 0.856 364 R HN 0.126 nan 8.270 nan 0.000 0.437 365 R N 0.088 120.587 120.500 -0.000 0.000 2.117 365 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 365 R C 2.059 178.358 176.300 -0.000 0.000 1.143 365 R CA 1.484 57.583 56.100 -0.001 0.000 0.968 365 R CB -0.184 30.115 30.300 -0.003 0.000 0.863 365 R HN 0.338 nan 8.270 nan 0.000 0.444 366 E N 0.263 120.463 120.200 -0.000 0.000 2.072 366 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 366 E C 2.206 178.807 176.600 0.001 0.000 0.982 366 E CA 0.784 57.184 56.400 0.000 0.000 0.803 366 E CB -0.194 29.506 29.700 -0.000 0.000 0.755 366 E HN 0.102 nan 8.360 nan 0.000 0.453 367 V N 2.621 122.536 119.914 0.002 0.000 2.332 367 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 367 V C 1.876 177.972 176.094 0.003 0.000 1.055 367 V CA 1.659 63.961 62.300 0.003 0.000 1.038 367 V CB -0.485 31.341 31.823 0.004 0.000 0.651 367 V HN 0.213 nan 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