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_A DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIPXXXXA GLKYGVSITD ACIGWETTED VLRKLAAAVR 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 0.000 176.070 176.094 -0.041 0.000 1.182 23 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 23 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 24 R N 0.461 120.933 120.500 -0.046 0.000 2.432 24 R HA 0.389 4.729 4.340 0.000 0.000 0.260 24 R C -0.078 176.166 176.300 -0.093 0.000 0.935 24 R CA -0.090 55.974 56.100 -0.059 0.000 1.080 24 R CB 0.559 30.832 30.300 -0.045 0.000 1.155 24 R HN 0.283 nan 8.270 nan 0.000 0.531 25 I N 2.133 122.631 120.570 -0.119 0.000 2.291 25 I HA -0.003 4.167 4.170 0.000 0.000 0.292 25 I C 1.412 177.406 176.117 -0.204 0.000 1.064 25 I CA -0.111 61.059 61.300 -0.216 0.000 1.269 25 I CB 0.829 38.645 38.000 -0.308 0.000 1.418 25 I HN 0.067 nan 8.210 nan 0.000 0.485 26 L N 5.638 126.750 121.223 -0.185 0.000 2.012 26 L HA -0.003 4.337 4.340 0.000 0.000 0.210 26 L C 1.205 177.983 176.870 -0.153 0.000 1.073 26 L CA 1.700 56.456 54.840 -0.140 0.000 0.748 26 L CB -0.173 41.815 42.059 -0.119 0.000 0.891 26 L HN 0.847 nan 8.230 nan 0.000 0.431 27 G N -4.044 104.616 108.800 -0.234 0.000 2.441 27 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 27 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 27 G C -2.043 172.655 174.900 -0.336 0.000 1.393 27 G CA -0.644 44.324 45.100 -0.220 0.000 0.796 27 G HN -0.189 nan 8.290 nan 0.000 0.494 28 Y N 0.495 120.789 120.300 -0.009 0.000 2.350 28 Y HA 0.456 5.006 4.550 0.000 0.000 0.338 28 Y C -0.441 175.458 175.900 -0.002 0.000 0.961 28 Y CA -0.835 57.261 58.100 -0.007 0.000 1.100 28 Y CB 2.415 40.873 38.460 -0.004 0.000 1.179 28 Y HN 0.291 nan 8.280 nan 0.000 0.454 29 D N 4.971 125.470 120.400 0.165 0.000 2.248 29 D HA 0.306 4.946 4.640 0.000 0.000 0.246 29 D C -2.281 174.068 176.300 0.082 0.000 1.027 29 D CA -1.218 52.840 54.000 0.095 0.000 0.853 29 D CB 1.904 42.743 40.800 0.064 0.000 1.243 29 D HN 0.339 nan 8.370 nan 0.000 0.462 30 P HA 0.287 nan 4.420 nan 0.000 0.274 30 P C -0.935 176.387 177.300 0.038 0.000 1.231 30 P CA -0.593 62.531 63.100 0.039 0.000 0.790 30 P CB 1.089 32.806 31.700 0.028 0.000 0.951 31 L N 1.404 122.650 121.223 0.039 0.000 2.408 31 L HA 0.657 4.997 4.340 0.000 0.000 0.268 31 L C -0.459 176.454 176.870 0.071 0.000 0.986 31 L CA -0.976 53.895 54.840 0.052 0.000 0.820 31 L CB 1.709 43.808 42.059 0.067 0.000 1.303 31 L HN 0.599 nan 8.230 nan 0.000 0.411 32 A N 2.612 125.485 122.820 0.088 0.000 2.407 32 A HA 0.556 4.876 4.320 0.000 0.000 0.248 32 A C 0.325 178.030 177.584 0.202 0.000 1.082 32 A CA 0.299 52.402 52.037 0.110 0.000 0.785 32 A CB -0.028 19.036 19.000 0.107 0.000 1.020 32 A HN 0.961 nan 8.150 nan 0.000 0.489 33 S N 1.919 117.669 115.700 0.085 0.000 2.614 33 S HA 0.363 4.833 4.470 0.000 0.000 0.265 33 S C -1.954 172.572 174.600 -0.123 0.000 1.303 33 S CA -0.758 57.441 58.200 -0.003 0.000 1.000 33 S CB 0.620 63.767 63.200 -0.088 0.000 0.935 33 S HN 0.420 nan 8.310 nan 0.000 0.551 34 P HA -0.036 nan 4.420 nan 0.000 0.215 34 P C 1.525 178.704 177.300 -0.201 0.000 1.153 34 P CA 1.945 64.615 63.100 -0.717 0.000 0.853 34 P CB -0.222 31.045 31.700 -0.722 0.000 0.788 35 A N -0.975 121.792 122.820 -0.090 0.000 1.969 35 A HA -0.147 4.173 4.320 0.000 0.000 0.218 35 A C 2.116 179.703 177.584 0.006 0.000 1.169 35 A CA 1.216 53.257 52.037 0.008 0.000 0.635 35 A CB -1.592 17.501 19.000 0.155 0.000 0.810 35 A HN 0.142 nan 8.150 nan 0.000 0.445 36 L N -0.487 120.726 121.223 -0.016 0.000 2.027 36 L HA -0.063 4.277 4.340 0.000 0.000 0.206 36 L C 2.223 179.116 176.870 0.037 0.000 1.074 36 L CA 1.532 56.374 54.840 0.002 0.000 0.745 36 L CB -0.364 41.690 42.059 -0.009 0.000 0.898 36 L HN 0.388 nan 8.230 nan 0.000 0.433 37 L N -0.903 120.364 121.223 0.073 0.000 2.083 37 L HA -0.242 4.098 4.340 0.000 0.000 0.209 37 L C 2.555 179.470 176.870 0.074 0.000 1.083 37 L CA 1.547 56.449 54.840 0.104 0.000 0.752 37 L CB -0.350 41.843 42.059 0.223 0.000 0.899 37 L HN 0.498 nan 8.230 nan 0.000 0.433 38 Q N -1.165 118.668 119.800 0.055 0.000 2.181 38 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 38 Q C 2.119 178.144 176.000 0.041 0.000 0.980 38 Q CA 1.419 57.251 55.803 0.047 0.000 0.862 38 Q CB 0.041 28.797 28.738 0.031 0.000 0.905 38 Q HN 0.404 nan 8.270 nan 0.000 0.429 39 V N 0.451 120.386 119.914 0.036 0.000 2.535 39 V HA -0.197 3.923 4.120 0.000 0.000 0.246 39 V C 1.954 178.066 176.094 0.030 0.000 1.045 39 V CA 1.438 63.756 62.300 0.030 0.000 1.058 39 V CB -0.310 31.528 31.823 0.026 0.000 0.689 39 V HN 0.335 nan 8.190 nan 0.000 0.461 40 Q N -0.349 119.471 119.800 0.033 0.000 2.172 40 Q HA 0.083 4.423 4.340 0.000 0.000 0.200 40 Q C 0.525 176.544 176.000 0.032 0.000 0.964 40 Q CA 1.036 56.858 55.803 0.031 0.000 0.855 40 Q CB 0.209 28.967 28.738 0.032 0.000 0.918 40 Q HN 0.521 nan 8.270 nan 0.000 0.444 41 I N 1.770 122.364 120.570 0.040 0.000 2.782 41 I HA 0.245 4.415 4.170 0.000 0.000 0.279 41 I C -2.462 173.683 176.117 0.047 0.000 1.247 41 I CA -2.143 59.182 61.300 0.041 0.000 1.062 41 I CB 1.274 39.299 38.000 0.042 0.000 1.421 41 I HN -0.149 nan 8.210 nan 0.000 0.558 42 P HA 0.168 nan 4.420 nan 0.000 0.271 42 P C -0.104 177.224 177.300 0.046 0.000 1.216 42 P CA -0.153 62.972 63.100 0.041 0.000 0.776 42 P CB 0.888 32.608 31.700 0.033 0.000 0.881 43 A N 2.653 125.502 122.820 0.049 0.000 2.388 43 A HA 0.480 4.800 4.320 0.000 0.000 0.257 43 A C 0.776 178.383 177.584 0.039 0.000 1.095 43 A CA -0.052 52.016 52.037 0.051 0.000 0.791 43 A CB -0.496 18.537 19.000 0.054 0.000 1.029 43 A HN 0.641 nan 8.150 nan 0.000 0.489 44 T N 0.194 114.769 114.554 0.035 0.000 2.849 44 T HA 0.422 4.772 4.350 0.000 0.000 0.284 44 T C -1.878 172.837 174.700 0.025 0.000 1.004 44 T CA -1.349 60.767 62.100 0.027 0.000 1.021 44 T CB 0.664 69.547 68.868 0.024 0.000 1.013 44 T HN 0.316 nan 8.240 nan 0.000 0.527 45 P HA -0.098 nan 4.420 nan 0.000 0.216 45 P C 1.649 178.959 177.300 0.017 0.000 1.153 45 P CA 1.323 64.434 63.100 0.018 0.000 0.858 45 P CB -0.311 31.398 31.700 0.015 0.000 0.789 46 T N -1.131 113.432 114.554 0.015 0.000 2.788 46 T HA -0.107 4.243 4.350 0.000 0.000 0.268 46 T C 1.997 176.704 174.700 0.012 0.000 1.044 46 T CA 1.637 63.744 62.100 0.012 0.000 1.139 46 T CB -0.852 68.022 68.868 0.010 0.000 0.867 46 T HN 0.097 nan 8.240 nan 0.000 0.454 47 S N 1.070 116.781 115.700 0.018 0.000 2.359 47 S HA -0.049 4.421 4.470 0.000 0.000 0.224 47 S C 1.909 176.519 174.600 0.017 0.000 1.035 47 S CA 0.809 59.020 58.200 0.019 0.000 1.018 47 S CB -0.343 62.877 63.200 0.034 0.000 0.876 47 S HN 0.176 nan 8.310 nan 0.000 0.448 48 L N 1.383 122.619 121.223 0.023 0.000 2.072 48 L HA 0.042 4.382 4.340 0.000 0.000 0.205 48 L C 2.475 179.357 176.870 0.020 0.000 1.079 48 L CA 1.619 56.474 54.840 0.025 0.000 0.752 48 L CB -1.429 40.647 42.059 0.030 0.000 0.906 48 L HN 0.228 nan 8.230 nan 0.000 0.436 49 E N -0.534 119.675 120.200 0.016 0.000 2.077 49 E HA -0.167 4.183 4.350 0.000 0.000 0.193 49 E C 2.092 178.697 176.600 0.009 0.000 0.989 49 E CA 1.802 58.210 56.400 0.014 0.000 0.800 49 E CB -0.146 29.561 29.700 0.012 0.000 0.746 49 E HN 0.362 nan 8.360 nan 0.000 0.452 50 T N 0.174 114.730 114.554 0.003 0.000 2.684 50 T HA -0.158 4.192 4.350 0.000 0.000 0.267 50 T C 1.797 176.490 174.700 -0.012 0.000 1.036 50 T CA 1.644 63.741 62.100 -0.005 0.000 1.148 50 T CB -0.546 68.317 68.868 -0.010 0.000 0.863 50 T HN 0.356 nan 8.240 nan 0.000 0.436 51 A N 1.606 124.418 122.820 -0.014 0.000 1.902 51 A HA -0.124 4.196 4.320 0.000 0.000 0.217 51 A C 2.249 179.837 177.584 0.006 0.000 1.181 51 A CA 1.583 53.605 52.037 -0.025 0.000 0.623 51 A CB -0.394 18.592 19.000 -0.023 0.000 0.818 51 A HN 0.478 nan 8.150 nan 0.000 0.443 52 K N -0.890 119.523 120.400 0.021 0.000 2.057 52 K HA -0.102 4.218 4.320 0.000 0.000 0.206 52 K C 2.355 178.972 176.600 0.028 0.000 1.050 52 K CA 1.322 57.632 56.287 0.037 0.000 0.935 52 K CB -0.160 32.362 32.500 0.038 0.000 0.715 52 K HN 0.450 nan 8.250 nan 0.000 0.439 53 R N 0.756 121.265 120.500 0.015 0.000 2.096 53 R HA -0.121 4.219 4.340 0.000 0.000 0.235 53 R C 2.306 178.609 176.300 0.005 0.000 1.127 53 R CA 1.666 57.771 56.100 0.008 0.000 0.968 53 R CB -0.438 29.863 30.300 0.002 0.000 0.861 53 R HN 0.302 nan 8.270 nan 0.000 0.440 54 G N 0.356 109.157 108.800 0.001 0.000 2.418 54 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 54 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 54 G C 1.366 176.279 174.900 0.022 0.000 1.158 54 G CA 0.603 45.703 45.100 -0.000 0.000 0.771 54 G HN 0.320 nan 8.290 nan 0.000 0.545 55 R N -0.037 120.487 120.500 0.041 0.000 2.066 55 R HA 0.053 4.393 4.340 0.000 0.000 0.232 55 R C 2.813 179.132 176.300 0.032 0.000 1.131 55 R CA 1.067 57.213 56.100 0.078 0.000 0.955 55 R CB -0.310 30.065 30.300 0.124 0.000 0.851 55 R HN 0.247 nan 8.270 nan 0.000 0.432 56 R N 0.924 121.435 120.500 0.018 0.000 2.097 56 R HA -0.183 4.157 4.340 0.000 0.000 0.236 56 R C 2.247 178.531 176.300 -0.026 0.000 1.135 56 R CA 1.877 57.974 56.100 -0.006 0.000 0.934 56 R CB -0.313 29.989 30.300 0.003 0.000 0.846 56 R HN 0.372 nan 8.270 nan 0.000 0.431 57 E N 0.236 120.425 120.200 -0.019 0.000 2.070 57 E HA -0.228 4.122 4.350 0.000 0.000 0.197 57 E C 2.074 178.646 176.600 -0.047 0.000 1.004 57 E CA 1.305 57.686 56.400 -0.031 0.000 0.805 57 E CB -0.172 29.513 29.700 -0.025 0.000 0.744 57 E HN 0.397 nan 8.360 nan 0.000 0.451 58 A N 1.172 123.972 122.820 -0.033 0.000 1.902 58 A HA -0.195 4.125 4.320 0.000 0.000 0.217 58 A C 2.188 179.719 177.584 -0.089 0.000 1.181 58 A CA 1.213 53.225 52.037 -0.043 0.000 0.623 58 A CB -0.642 18.387 19.000 0.048 0.000 0.818 58 A HN 0.145 nan 8.150 nan 0.000 0.443 59 I N -0.006 120.496 120.570 -0.112 0.000 2.127 59 I HA -0.279 3.891 4.170 0.000 0.000 0.241 59 I C 1.905 177.930 176.117 -0.153 0.000 1.075 59 I CA 1.740 62.896 61.300 -0.239 0.000 1.334 59 I CB -0.494 37.282 38.000 -0.373 0.000 1.040 59 I HN 0.245 nan 8.210 nan 0.000 0.405 60 D N 0.700 121.040 120.400 -0.099 0.000 2.178 60 D HA -0.128 4.512 4.640 0.000 0.000 0.201 60 D C 2.208 178.467 176.300 -0.068 0.000 0.980 60 D CA 1.273 55.233 54.000 -0.065 0.000 0.842 60 D CB -0.148 40.626 40.800 -0.044 0.000 0.948 60 D HN 0.364 nan 8.370 nan 0.000 0.472 61 I N 1.123 121.640 120.570 -0.089 0.000 2.233 61 I HA -0.172 3.998 4.170 0.000 0.000 0.243 61 I C 2.392 178.433 176.117 -0.126 0.000 1.093 61 I CA 0.722 61.961 61.300 -0.101 0.000 1.380 61 I CB -0.192 37.739 38.000 -0.115 0.000 1.067 61 I HN 0.015 nan 8.210 nan 0.000 0.413 62 I N -1.214 119.252 120.570 -0.173 0.000 3.111 62 I HA -0.089 4.081 4.170 0.000 0.000 0.272 62 I C 1.771 177.846 176.117 -0.070 0.000 1.268 62 I CA 1.339 62.521 61.300 -0.196 0.000 1.467 62 I CB -0.673 37.117 38.000 -0.349 0.000 1.087 62 I HN 0.211 nan 8.210 nan 0.000 0.467 63 T N -2.523 112.006 114.554 -0.041 0.000 3.145 63 T HA 0.485 4.835 4.350 0.000 0.000 0.255 63 T C 1.430 176.131 174.700 0.002 0.000 1.039 63 T CA 0.212 62.319 62.100 0.012 0.000 0.928 63 T CB 0.283 69.174 68.868 0.039 0.000 1.029 63 T HN 0.641 nan 8.240 nan 0.000 0.554 64 G N 2.099 110.888 108.800 -0.019 0.000 2.162 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 64 G C 0.813 175.706 174.900 -0.010 0.000 0.976 64 G CA 0.492 45.584 45.100 -0.013 0.000 0.655 64 G HN 0.579 nan 8.290 nan 0.000 0.533 65 K N -0.352 120.040 120.400 -0.013 0.000 2.283 65 K HA 0.093 4.413 4.320 0.000 0.000 0.202 65 K C 0.616 177.207 176.600 -0.015 0.000 1.048 65 K CA 1.092 57.373 56.287 -0.011 0.000 0.948 65 K CB 0.147 32.641 32.500 -0.010 0.000 0.742 65 K HN 0.425 nan 8.250 nan 0.000 0.458 66 D N 0.051 120.436 120.400 -0.023 0.000 2.738 66 D HA 0.017 4.657 4.640 0.000 0.000 0.237 66 D C -0.844 175.440 176.300 -0.027 0.000 1.123 66 D CA -0.780 53.205 54.000 -0.024 0.000 0.856 66 D CB 1.566 42.347 40.800 -0.031 0.000 1.552 66 D HN -0.024 nan 8.370 nan 0.000 0.480 67 D N 1.634 122.021 120.400 -0.022 0.000 2.340 67 D HA 0.060 4.700 4.640 0.000 0.000 0.217 67 D C 0.361 176.647 176.300 -0.023 0.000 1.081 67 D CA -0.142 53.846 54.000 -0.020 0.000 0.842 67 D CB 0.068 40.860 40.800 -0.013 0.000 0.934 67 D HN 0.165 nan 8.370 nan 0.000 0.511 68 R N -0.260 120.223 120.500 -0.029 0.000 2.840 68 R HA 0.477 4.817 4.340 0.000 0.000 0.282 68 R C -0.183 176.092 176.300 -0.042 0.000 1.133 68 R CA -0.597 55.484 56.100 -0.032 0.000 1.208 68 R CB 0.675 30.954 30.300 -0.035 0.000 1.160 68 R HN -0.082 nan 8.270 nan 0.000 0.576 69 V N 1.541 121.428 119.914 -0.045 0.000 2.581 69 V HA 0.196 4.316 4.120 0.000 0.000 0.303 69 V C -0.492 175.553 176.094 -0.082 0.000 1.041 69 V CA -0.888 61.376 62.300 -0.060 0.000 0.907 69 V CB 1.713 33.510 31.823 -0.043 0.000 0.994 69 V HN 0.392 nan 8.190 nan 0.000 0.442 70 L N 6.137 127.291 121.223 -0.115 0.000 2.290 70 L HA 0.565 4.905 4.340 0.000 0.000 0.284 70 L C -0.460 176.318 176.870 -0.153 0.000 1.078 70 L CA 0.497 55.253 54.840 -0.140 0.000 0.815 70 L CB 1.226 43.168 42.059 -0.195 0.000 1.162 70 L HN 0.440 nan 8.230 nan 0.000 0.435 71 V N 6.844 126.671 119.914 -0.145 0.000 2.443 71 V HA 0.407 4.527 4.120 0.000 0.000 0.293 71 V C -0.265 175.733 176.094 -0.160 0.000 1.021 71 V CA -0.589 61.619 62.300 -0.154 0.000 0.848 71 V CB 1.533 33.288 31.823 -0.113 0.000 0.998 71 V HN 0.512 nan 8.190 nan 0.000 0.424 72 I N 5.885 126.331 120.570 -0.207 0.000 2.307 72 I HA 0.460 4.630 4.170 0.000 0.000 0.287 72 I C -0.167 175.889 176.117 -0.100 0.000 1.054 72 I CA -0.319 60.871 61.300 -0.184 0.000 1.218 72 I CB 1.098 38.898 38.000 -0.334 0.000 1.398 72 I HN 0.377 nan 8.210 nan 0.000 0.475 73 V N 5.900 125.799 119.914 -0.025 0.000 2.656 73 V HA 1.024 5.144 4.120 0.000 0.000 0.307 73 V C -0.042 176.117 176.094 0.108 0.000 1.051 73 V CA 0.312 62.626 62.300 0.023 0.000 0.893 73 V CB 1.628 33.475 31.823 0.041 0.000 0.999 73 V HN 1.017 nan 8.190 nan 0.000 0.426 74 G N 5.923 114.729 108.800 0.011 0.000 2.352 74 G HA2 0.263 4.223 3.960 0.000 0.000 0.283 74 G HA3 0.263 4.223 3.960 0.000 0.000 0.283 74 G C -3.500 171.213 174.900 -0.312 0.000 1.308 74 G CA -0.471 44.508 45.100 -0.203 0.000 0.892 74 G HN 0.653 nan 8.290 nan 0.000 0.504 75 P HA 0.194 nan 4.420 nan 0.000 0.268 75 P C 1.318 178.503 177.300 -0.192 0.000 1.208 75 P CA 0.082 63.011 63.100 -0.285 0.000 0.777 75 P CB 0.901 32.451 31.700 -0.250 0.000 0.875 76 C N 1.827 121.051 119.300 -0.127 0.000 2.401 76 C HA -0.066 4.394 4.460 0.000 0.000 0.276 76 C C 0.999 175.983 174.990 -0.010 0.000 1.233 76 C CA 1.861 60.831 59.018 -0.081 0.000 1.753 76 C CB -1.401 26.342 27.740 0.005 0.000 2.029 76 C HN 0.766 nan 8.230 nan 0.000 0.478 77 S N -1.357 114.397 115.700 0.091 0.000 2.570 77 S HA 0.690 5.160 4.470 0.000 0.000 0.270 77 S C -1.229 173.511 174.600 0.233 0.000 1.149 77 S CA -0.741 57.593 58.200 0.224 0.000 0.837 77 S CB 1.050 64.468 63.200 0.363 0.000 1.124 77 S HN 0.203 nan 8.310 nan 0.000 0.465 78 I N 3.138 123.865 120.570 0.262 0.000 2.339 78 I HA 0.381 4.551 4.170 0.000 0.000 0.290 78 I C 1.139 177.469 176.117 0.356 0.000 0.994 78 I CA -0.435 60.979 61.300 0.191 0.000 1.191 78 I CB 1.217 39.302 38.000 0.142 0.000 1.343 78 I HN 0.944 nan 8.210 nan 0.000 0.458 79 H N 2.609 121.791 119.070 0.185 0.000 2.893 79 H HA 0.324 4.880 4.556 0.000 0.000 0.270 79 H C -0.730 174.618 175.328 0.033 0.000 1.095 79 H CA -0.224 55.904 56.048 0.133 0.000 1.186 79 H CB 0.852 30.515 29.762 -0.166 0.000 1.562 79 H HN 0.470 nan 8.280 nan 0.000 0.536 80 D N 1.195 121.411 120.400 -0.306 0.000 2.616 80 D HA 0.144 4.784 4.640 0.000 0.000 0.238 80 D C 0.961 177.182 176.300 -0.131 0.000 1.354 80 D CA -0.539 53.315 54.000 -0.244 0.000 0.970 80 D CB 1.280 41.801 40.800 -0.465 0.000 1.369 80 D HN 0.048 nan 8.370 nan 0.000 0.585 81 L N 2.248 123.451 121.223 -0.035 0.000 2.083 81 L HA -0.081 4.259 4.340 0.000 0.000 0.209 81 L C 1.885 178.758 176.870 0.005 0.000 1.083 81 L CA 1.128 55.969 54.840 0.003 0.000 0.752 81 L CB -0.090 41.982 42.059 0.022 0.000 0.899 81 L HN 0.538 nan 8.230 nan 0.000 0.433 82 E N 0.018 120.226 120.200 0.012 0.000 2.072 82 E HA -0.134 4.216 4.350 0.000 0.000 0.190 82 E C 2.289 178.930 176.600 0.069 0.000 0.982 82 E CA 1.018 57.448 56.400 0.051 0.000 0.803 82 E CB 0.005 29.754 29.700 0.081 0.000 0.755 82 E HN 0.439 nan 8.360 nan 0.000 0.453 83 A N 1.506 124.336 122.820 0.017 0.000 1.933 83 A HA -0.097 4.223 4.320 0.000 0.000 0.218 83 A C 2.365 179.904 177.584 -0.074 0.000 1.175 83 A CA 1.616 53.583 52.037 -0.116 0.000 0.628 83 A CB -0.505 18.195 19.000 -0.499 0.000 0.814 83 A HN 0.283 nan 8.150 nan 0.000 0.444 84 A N -1.108 121.669 122.820 -0.071 0.000 1.933 84 A HA -0.173 4.147 4.320 0.000 0.000 0.218 84 A C 2.130 179.748 177.584 0.057 0.000 1.175 84 A CA 2.032 54.066 52.037 -0.006 0.000 0.628 84 A CB -0.450 18.547 19.000 -0.004 0.000 0.814 84 A HN 0.509 nan 8.150 nan 0.000 0.444 85 Q N -0.007 119.816 119.800 0.038 0.000 2.079 85 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 85 Q C 1.956 177.964 176.000 0.012 0.000 0.974 85 Q CA 2.118 57.941 55.803 0.033 0.000 0.840 85 Q CB -0.294 28.461 28.738 0.027 0.000 0.898 85 Q HN 0.796 nan 8.270 nan 0.000 0.430 86 E N -1.353 118.860 120.200 0.022 0.000 2.031 86 E HA -0.251 4.099 4.350 0.000 0.000 0.193 86 E C 1.850 178.393 176.600 -0.095 0.000 0.994 86 E CA 1.166 57.555 56.400 -0.018 0.000 0.800 86 E CB -0.426 29.311 29.700 0.062 0.000 0.752 86 E HN 0.535 nan 8.360 nan 0.000 0.447 87 Y N 0.792 120.996 120.300 -0.160 0.000 2.151 87 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 87 Y C 2.103 177.882 175.900 -0.202 0.000 1.166 87 Y CA 2.138 60.112 58.100 -0.210 0.000 1.163 87 Y CB -0.466 37.929 38.460 -0.109 0.000 0.974 87 Y HN 0.192 nan 8.280 nan 0.000 0.511 88 A N -0.389 122.457 122.820 0.042 0.000 1.930 88 A HA -0.137 4.183 4.320 0.000 0.000 0.217 88 A C 2.037 179.540 177.584 -0.135 0.000 1.175 88 A CA 1.572 53.603 52.037 -0.010 0.000 0.627 88 A CB -0.905 18.124 19.000 0.049 0.000 0.815 88 A HN 0.456 nan 8.150 nan 0.000 0.443 89 L N -0.092 121.037 121.223 -0.157 0.000 2.046 89 L HA -0.105 4.235 4.340 0.000 0.000 0.208 89 L C 2.586 179.301 176.870 -0.258 0.000 1.077 89 L CA 1.692 56.432 54.840 -0.167 0.000 0.747 89 L CB -1.105 40.869 42.059 -0.142 0.000 0.896 89 L HN 0.390 nan 8.230 nan 0.000 0.432 90 R N -1.195 119.023 120.500 -0.470 0.000 2.066 90 R HA -0.169 4.171 4.340 0.000 0.000 0.232 90 R C 2.132 178.124 176.300 -0.513 0.000 1.131 90 R CA 1.135 56.816 56.100 -0.699 0.000 0.955 90 R CB -0.672 28.727 30.300 -1.502 0.000 0.851 90 R HN 0.184 nan 8.270 nan 0.000 0.432 91 L N 1.678 122.573 121.223 -0.545 0.000 2.046 91 L HA -0.181 4.159 4.340 0.000 0.000 0.208 91 L C 2.238 179.096 176.870 -0.019 0.000 1.077 91 L CA 1.819 56.597 54.840 -0.104 0.000 0.747 91 L CB -0.377 41.609 42.059 -0.122 0.000 0.896 91 L HN -0.076 nan 8.230 nan 0.000 0.432 92 K N 0.198 120.557 120.400 -0.068 0.000 2.057 92 K HA -0.237 4.083 4.320 0.000 0.000 0.207 92 K C 2.232 178.822 176.600 -0.017 0.000 1.049 92 K CA 1.881 58.149 56.287 -0.032 0.000 0.931 92 K CB -0.348 32.127 32.500 -0.042 0.000 0.714 92 K HN 0.337 nan 8.250 nan 0.000 0.440 93 K N 0.179 120.560 120.400 -0.033 0.000 2.026 93 K HA -0.108 4.212 4.320 0.000 0.000 0.208 93 K C 2.099 178.722 176.600 0.038 0.000 1.048 93 K CA 1.420 57.704 56.287 -0.005 0.000 0.929 93 K CB -0.265 32.222 32.500 -0.022 0.000 0.713 93 K HN 0.235 nan 8.250 nan 0.000 0.439 94 L N 0.984 122.264 121.223 0.095 0.000 2.127 94 L HA -0.183 4.157 4.340 0.000 0.000 0.211 94 L C 2.179 179.082 176.870 0.054 0.000 1.089 94 L CA 1.388 56.294 54.840 0.111 0.000 0.757 94 L CB -0.257 41.925 42.059 0.206 0.000 0.899 94 L HN 0.287 nan 8.230 nan 0.000 0.434 95 S N -0.220 115.505 115.700 0.041 0.000 2.356 95 S HA -0.180 4.290 4.470 0.000 0.000 0.223 95 S C 1.410 176.015 174.600 0.009 0.000 1.032 95 S CA 1.376 59.587 58.200 0.018 0.000 1.005 95 S CB -0.277 62.929 63.200 0.010 0.000 0.867 95 S HN 0.494 nan 8.310 nan 0.000 0.449 96 D N 1.164 121.569 120.400 0.008 0.000 2.123 96 D HA -0.130 4.510 4.640 0.000 0.000 0.196 96 D C 1.893 178.196 176.300 0.006 0.000 0.992 96 D CA 0.946 54.948 54.000 0.004 0.000 0.833 96 D CB -0.338 40.463 40.800 0.002 0.000 0.954 96 D HN 0.503 nan 8.370 nan 0.000 0.455 97 E N -0.160 120.047 120.200 0.012 0.000 2.106 97 E HA -0.060 4.291 4.350 0.000 0.000 0.192 97 E C 1.524 178.126 176.600 0.004 0.000 0.984 97 E CA 0.483 56.889 56.400 0.010 0.000 0.806 97 E CB 0.134 29.844 29.700 0.017 0.000 0.750 97 E HN 0.248 nan 8.360 nan 0.000 0.458 98 L N 0.685 121.909 121.223 0.002 0.000 2.728 98 L HA 0.134 4.474 4.340 0.000 0.000 0.238 98 L C 1.850 178.716 176.870 -0.008 0.000 1.143 98 L CA -0.114 54.723 54.840 -0.005 0.000 0.937 98 L CB 0.132 42.186 42.059 -0.009 0.000 1.225 98 L HN 0.028 nan 8.230 nan 0.000 0.507 99 K N 0.209 120.606 120.400 -0.006 0.000 2.280 99 K HA -0.053 4.267 4.320 0.000 0.000 0.202 99 K C 1.899 178.492 176.600 -0.011 0.000 1.047 99 K CA 1.288 57.570 56.287 -0.009 0.000 0.942 99 K CB -0.458 32.038 32.500 -0.007 0.000 0.739 99 K HN 0.167 nan 8.250 nan 0.000 0.457 100 G N 1.323 110.117 108.800 -0.009 0.000 2.462 100 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 100 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 100 G C 0.843 175.736 174.900 -0.012 0.000 1.121 100 G CA 1.119 46.213 45.100 -0.010 0.000 0.758 100 G HN 0.386 nan 8.290 nan 0.000 0.559 101 D N -1.041 119.351 120.400 -0.014 0.000 2.469 101 D HA 0.204 4.844 4.640 0.000 0.000 0.240 101 D C 0.687 176.973 176.300 -0.022 0.000 1.087 101 D CA 0.101 54.091 54.000 -0.016 0.000 0.876 101 D CB 0.852 41.644 40.800 -0.014 0.000 1.160 101 D HN 0.212 nan 8.370 nan 0.000 0.497 102 L N 0.358 121.566 121.223 -0.024 0.000 2.381 102 L HA 0.421 4.761 4.340 0.000 0.000 0.268 102 L C -0.305 176.544 176.870 -0.035 0.000 0.997 102 L CA -0.702 54.118 54.840 -0.033 0.000 0.818 102 L CB 2.671 44.710 42.059 -0.033 0.000 1.310 102 L HN -0.248 nan 8.230 nan 0.000 0.416 103 S N 3.267 118.939 115.700 -0.047 0.000 2.448 103 S HA 0.625 5.095 4.470 0.000 0.000 0.320 103 S C -0.566 174.002 174.600 -0.053 0.000 1.071 103 S CA -0.452 57.721 58.200 -0.045 0.000 1.113 103 S CB 0.124 63.293 63.200 -0.053 0.000 0.972 103 S HN 0.417 nan 8.310 nan 0.000 0.465 104 I N 5.986 126.534 120.570 -0.036 0.000 2.359 104 I HA 0.488 4.658 4.170 0.000 0.000 0.294 104 I C -0.399 175.703 176.117 -0.025 0.000 0.987 104 I CA -0.606 60.675 61.300 -0.031 0.000 1.225 104 I CB 1.484 39.480 38.000 -0.006 0.000 1.366 104 I HN 0.503 nan 8.210 nan 0.000 0.466 105 I N 6.270 126.820 120.570 -0.034 0.000 2.498 105 I HA 0.358 4.528 4.170 0.000 0.000 0.290 105 I C -0.210 175.915 176.117 0.013 0.000 1.032 105 I CA -0.673 60.614 61.300 -0.022 0.000 1.073 105 I CB 2.171 40.144 38.000 -0.045 0.000 1.251 105 I HN 0.563 nan 8.210 nan 0.000 0.426 106 M N 5.440 125.065 119.600 0.041 0.000 2.217 106 M HA 0.297 4.777 4.480 0.000 0.000 0.354 106 M C -0.077 176.286 176.300 0.104 0.000 1.225 106 M CA -0.051 55.309 55.300 0.100 0.000 1.137 106 M CB 0.509 33.178 32.600 0.114 0.000 1.576 106 M HN 0.459 nan 8.290 nan 0.000 0.461 107 R N 3.603 124.176 120.500 0.121 0.000 2.370 107 R HA 0.332 4.672 4.340 0.000 0.000 0.309 107 R C -0.576 175.852 176.300 0.213 0.000 1.059 107 R CA -0.040 56.190 56.100 0.216 0.000 0.981 107 R CB 0.341 30.627 30.300 -0.024 0.000 0.972 107 R HN 0.725 nan 8.270 nan 0.000 0.437 108 A N 4.573 127.585 122.820 0.319 0.000 3.204 108 A HA 0.232 4.552 4.320 0.000 0.000 0.327 108 A C -1.253 176.583 177.584 0.420 0.000 0.998 108 A CA -0.548 51.656 52.037 0.277 0.000 0.891 108 A CB 0.264 19.346 19.000 0.136 0.000 1.061 108 A HN 0.577 nan 8.150 nan 0.000 0.478 109 Y N 0.891 121.274 120.300 0.137 0.000 2.365 109 Y HA 0.322 4.872 4.550 0.000 0.000 0.340 109 Y C 0.951 176.909 175.900 0.097 0.000 1.016 109 Y CA -0.700 57.473 58.100 0.123 0.000 1.196 109 Y CB 1.313 39.824 38.460 0.084 0.000 1.167 109 Y HN 0.411 nan 8.280 nan 0.000 0.509 110 L N 2.218 123.519 121.223 0.130 0.000 2.513 110 L HA 0.212 4.552 4.340 0.000 0.000 0.222 110 L C 0.091 176.895 176.870 -0.110 0.000 1.096 110 L CA 0.506 55.346 54.840 -0.000 0.000 0.857 110 L CB -0.221 41.795 42.059 -0.071 0.000 1.026 110 L HN 0.564 nan 8.230 nan 0.000 0.469 111 E N -0.075 120.078 120.200 -0.078 0.000 2.263 111 E HA 0.379 4.729 4.350 0.000 0.000 0.268 111 E C -0.714 175.847 176.600 -0.064 0.000 0.884 111 E CA -0.676 55.652 56.400 -0.119 0.000 0.766 111 E CB 1.903 31.549 29.700 -0.090 0.000 1.196 111 E HN -0.241 nan 8.360 nan 0.000 0.416 112 K N 3.076 123.409 120.400 -0.112 0.000 2.502 112 K HA 0.391 4.711 4.320 0.000 0.000 0.254 112 K C -2.658 173.920 176.600 -0.036 0.000 0.947 112 K CA -2.358 53.906 56.287 -0.039 0.000 0.834 112 K CB 1.790 34.253 32.500 -0.062 0.000 1.112 112 K HN 0.343 nan 8.250 nan 0.000 0.427 113 P HA 0.303 nan 4.420 nan 0.000 0.281 113 P C -0.417 176.886 177.300 0.005 0.000 1.252 113 P CA -0.582 62.508 63.100 -0.017 0.000 0.778 113 P CB 0.938 32.619 31.700 -0.032 0.000 0.895 114 R N 1.664 122.169 120.500 0.009 0.000 2.720 114 R HA 0.384 4.724 4.340 0.000 0.000 0.272 114 R C 1.565 177.880 176.300 0.025 0.000 0.991 114 R CA -0.752 55.366 56.100 0.029 0.000 1.010 114 R CB -0.361 29.962 30.300 0.038 0.000 1.141 114 R HN 0.389 nan 8.270 nan 0.000 0.494 115 T N 0.287 114.861 114.554 0.034 0.000 2.674 115 T HA -0.148 4.202 4.350 0.000 0.000 0.265 115 T C 1.272 175.986 174.700 0.025 0.000 1.039 115 T CA 2.518 64.636 62.100 0.030 0.000 1.150 115 T CB 0.125 69.015 68.868 0.037 0.000 0.864 115 T HN 0.804 nan 8.240 nan 0.000 0.427 116 T N -0.896 113.676 114.554 0.030 0.000 3.426 116 T HA 0.473 4.823 4.350 0.000 0.000 0.195 116 T C 0.472 175.191 174.700 0.031 0.000 0.963 116 T CA 0.211 62.326 62.100 0.025 0.000 1.154 116 T CB -0.203 68.680 68.868 0.026 0.000 1.377 116 T HN 0.283 nan 8.240 nan 0.000 0.342 117 V N -1.217 118.723 119.914 0.043 0.000 3.141 117 V HA 0.977 5.097 4.120 0.000 0.000 0.312 117 V C -0.005 176.138 176.094 0.081 0.000 1.157 117 V CA -0.235 62.099 62.300 0.057 0.000 1.041 117 V CB 0.971 32.829 31.823 0.058 0.000 1.071 117 V HN 1.504 nan 8.190 nan 0.000 0.441 118 G N -0.740 108.128 108.800 0.114 0.000 2.352 118 G HA2 0.260 4.220 3.960 0.000 0.000 0.302 118 G HA3 0.260 4.220 3.960 0.000 0.000 0.302 118 G C -1.893 173.134 174.900 0.211 0.000 1.370 118 G CA -0.379 44.812 45.100 0.152 0.000 0.918 118 G HN 1.820 nan 8.290 nan 0.000 0.610 119 W N 1.724 123.045 121.300 0.035 0.000 2.397 119 W HA 0.498 5.158 4.660 0.000 0.000 0.327 119 W C 1.161 177.708 176.519 0.048 0.000 1.421 119 W CA 0.082 57.444 57.345 0.028 0.000 1.288 119 W CB 0.624 30.076 29.460 -0.015 0.000 1.312 119 W HN 0.492 nan 8.180 nan 0.000 0.559 120 K N 5.071 125.235 120.400 -0.394 0.000 2.444 120 K HA 0.352 4.672 4.320 0.000 0.000 0.193 120 K C 0.779 176.926 176.600 -0.754 0.000 1.024 120 K CA 0.586 56.624 56.287 -0.414 0.000 1.077 120 K CB 0.031 32.413 32.500 -0.198 0.000 0.833 120 K HN 0.723 nan 8.250 nan 0.000 0.517 121 G N 0.563 108.315 108.800 -1.747 0.000 2.353 121 G HA2 -0.186 3.774 3.960 0.000 0.000 0.615 121 G HA3 -0.186 3.774 3.960 0.000 0.000 0.615 121 G C -0.249 174.074 174.900 -0.962 0.000 1.280 121 G CA -0.663 43.464 45.100 -1.622 0.000 1.000 121 G HN 0.016 nan 8.290 nan 0.000 0.516 122 L N 0.337 121.373 121.223 -0.311 0.000 2.109 122 L HA 0.308 4.648 4.340 0.000 0.000 0.207 122 L C 2.719 179.567 176.870 -0.038 0.000 1.086 122 L CA 2.121 57.004 54.840 0.072 0.000 0.760 122 L CB -0.590 41.539 42.059 0.117 0.000 0.910 122 L HN 0.636 nan 8.230 nan 0.000 0.437 123 I N -0.237 120.253 120.570 -0.134 0.000 2.179 123 I HA -0.314 3.856 4.170 0.000 0.000 0.242 123 I C 2.415 178.477 176.117 -0.091 0.000 1.088 123 I CA 1.736 62.955 61.300 -0.135 0.000 1.357 123 I CB -0.508 37.387 38.000 -0.175 0.000 1.051 123 I HN 0.452 nan 8.210 nan 0.000 0.409 124 N N -0.013 118.619 118.700 -0.115 0.000 2.216 124 N HA -0.164 4.576 4.740 0.000 0.000 0.183 124 N C 0.157 175.711 175.510 0.074 0.000 1.017 124 N CA 1.273 54.313 53.050 -0.016 0.000 0.861 124 N CB 0.320 38.780 38.487 -0.045 0.000 0.986 124 N HN 0.201 nan 8.380 nan 0.000 0.428 125 D N -0.873 119.538 120.400 0.018 0.000 2.823 125 D HA 0.195 4.835 4.640 0.000 0.000 0.255 125 D C -2.025 174.401 176.300 0.209 0.000 1.257 125 D CA -1.321 52.700 54.000 0.035 0.000 0.803 125 D CB 1.052 41.820 40.800 -0.053 0.000 1.384 125 D HN 0.058 nan 8.370 nan 0.000 0.541 126 P HA -0.092 nan 4.420 nan 0.000 0.219 126 P C 0.491 177.868 177.300 0.128 0.000 1.146 126 P CA 0.851 64.047 63.100 0.160 0.000 0.808 126 P CB 0.552 32.292 31.700 0.067 0.000 0.779 127 D N -0.481 119.952 120.400 0.054 0.000 2.349 127 D HA -0.015 4.625 4.640 0.000 0.000 0.224 127 D C 1.110 177.373 176.300 -0.061 0.000 1.029 127 D CA 0.359 54.356 54.000 -0.005 0.000 0.879 127 D CB -0.439 40.343 40.800 -0.030 0.000 0.906 127 D HN 0.021 nan 8.370 nan 0.000 0.528 128 V N 0.589 120.478 119.914 -0.042 0.000 4.935 128 V HA -0.327 3.793 4.120 0.000 0.000 0.273 128 V C -0.088 175.884 176.094 -0.205 0.000 0.517 128 V CA 1.887 64.044 62.300 -0.239 0.000 0.745 128 V CB -2.782 28.692 31.823 -0.582 0.000 0.647 128 V HN 0.650 nan 8.190 nan 0.000 1.220 129 N N -0.858 117.742 118.700 -0.166 0.000 2.286 129 N HA 0.245 4.985 4.740 0.000 0.000 0.245 129 N C 0.327 175.722 175.510 -0.191 0.000 1.363 129 N CA -0.173 52.789 53.050 -0.147 0.000 0.822 129 N CB 0.295 38.718 38.487 -0.105 0.000 1.345 129 N HN 0.571 nan 8.380 nan 0.000 0.494 130 N N 0.585 119.064 118.700 -0.368 0.000 2.754 130 N HA -0.158 4.582 4.740 0.000 0.000 0.248 130 N C 0.294 175.521 175.510 -0.472 0.000 1.093 130 N CA 1.537 54.213 53.050 -0.624 0.000 0.699 130 N CB -1.408 37.001 38.487 -0.130 0.000 1.016 130 N HN 0.732 nan 8.380 nan 0.000 0.552 131 T N -3.990 110.311 114.554 -0.421 0.000 3.022 131 T HA 0.224 4.574 4.350 0.000 0.000 0.250 131 T C 0.719 175.418 174.700 -0.001 0.000 1.060 131 T CA 0.182 62.209 62.100 -0.122 0.000 1.013 131 T CB -0.248 68.591 68.868 -0.049 0.000 0.982 131 T HN 0.283 nan 8.240 nan 0.000 0.508 132 F N 1.233 121.208 119.950 0.042 0.000 3.091 132 F HA -0.151 4.377 4.527 0.000 0.000 0.288 132 F C 0.389 176.193 175.800 0.008 0.000 0.907 132 F CA -0.034 57.979 58.000 0.022 0.000 1.028 132 F CB -2.514 36.493 39.000 0.011 0.000 1.022 132 F HN 0.285 nan 8.300 nan 0.000 0.665 133 N N 1.954 120.707 118.700 0.089 0.000 2.605 133 N HA 0.252 4.992 4.740 0.000 0.000 0.258 133 N C 1.002 176.534 175.510 0.035 0.000 1.156 133 N CA 0.120 53.206 53.050 0.059 0.000 1.008 133 N CB 0.080 38.584 38.487 0.029 0.000 1.354 133 N HN 0.506 nan 8.380 nan 0.000 0.509 134 I N 1.498 122.091 120.570 0.038 0.000 2.353 134 I HA -0.218 3.952 4.170 0.000 0.000 0.248 134 I C 1.852 177.928 176.117 -0.067 0.000 1.119 134 I CA 0.406 61.698 61.300 -0.014 0.000 1.417 134 I CB -0.026 37.967 38.000 -0.012 0.000 1.078 134 I HN 0.446 nan 8.210 nan 0.000 0.421 135 N N 1.101 119.775 118.700 -0.043 0.000 2.069 135 N HA -0.250 4.490 4.740 0.000 0.000 0.191 135 N C 1.848 177.328 175.510 -0.050 0.000 1.031 135 N CA 1.385 54.404 53.050 -0.052 0.000 0.852 135 N CB -0.256 38.222 38.487 -0.014 0.000 1.018 135 N HN 0.360 nan 8.380 nan 0.000 0.423 136 K N 0.634 121.018 120.400 -0.026 0.000 2.097 136 K HA -0.072 4.248 4.320 0.000 0.000 0.205 136 K C 2.009 178.587 176.600 -0.036 0.000 1.050 136 K CA 1.282 57.557 56.287 -0.020 0.000 0.938 136 K CB -0.283 32.215 32.500 -0.003 0.000 0.718 136 K HN 0.131 nan 8.250 nan 0.000 0.442 137 G N 1.438 110.211 108.800 -0.045 0.000 2.418 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 137 G C 1.479 176.304 174.900 -0.124 0.000 1.158 137 G CA 0.739 45.800 45.100 -0.065 0.000 0.771 137 G HN 0.210 nan 8.290 nan 0.000 0.545 138 L N -0.240 120.882 121.223 -0.169 0.000 2.056 138 L HA -0.092 4.248 4.340 0.000 0.000 0.207 138 L C 3.172 179.956 176.870 -0.143 0.000 1.078 138 L CA 1.194 55.893 54.840 -0.235 0.000 0.749 138 L CB -0.508 41.311 42.059 -0.400 0.000 0.901 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 Q N -0.470 119.279 119.800 -0.085 0.000 2.061 139 Q HA -0.189 4.152 4.340 0.000 0.000 0.204 139 Q C 2.431 178.401 176.000 -0.050 0.000 0.984 139 Q CA 1.995 57.773 55.803 -0.042 0.000 0.846 139 Q CB -0.193 28.534 28.738 -0.018 0.000 0.902 139 Q HN 0.403 nan 8.270 nan 0.000 0.421 140 S N 0.753 116.421 115.700 -0.053 0.000 2.356 140 S HA -0.181 4.289 4.470 0.000 0.000 0.223 140 S C 2.116 176.667 174.600 -0.081 0.000 1.032 140 S CA 0.995 59.172 58.200 -0.039 0.000 1.005 140 S CB -0.456 62.734 63.200 -0.017 0.000 0.867 140 S HN 0.519 nan 8.310 nan 0.000 0.449 141 A N 1.830 124.555 122.820 -0.159 0.000 1.892 141 A HA -0.197 4.123 4.320 0.000 0.000 0.218 141 A C 2.114 179.458 177.584 -0.400 0.000 1.188 141 A CA 1.936 53.771 52.037 -0.337 0.000 0.631 141 A CB -0.583 18.154 19.000 -0.439 0.000 0.822 141 A HN 0.458 nan 8.150 nan 0.000 0.447 142 R N -1.195 119.166 120.500 -0.232 0.000 2.090 142 R HA -0.140 4.200 4.340 0.000 0.000 0.228 142 R C 2.369 178.674 176.300 0.009 0.000 1.110 142 R CA 1.553 57.585 56.100 -0.113 0.000 0.973 142 R CB -0.231 30.058 30.300 -0.018 0.000 0.869 142 R HN 0.532 nan 8.270 nan 0.000 0.440 143 Q N 0.924 120.725 119.800 0.001 0.000 2.050 143 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 143 Q C 1.979 178.023 176.000 0.073 0.000 0.980 143 Q CA 1.745 57.570 55.803 0.037 0.000 0.840 143 Q CB -0.415 28.336 28.738 0.022 0.000 0.898 143 Q HN 0.379 nan 8.270 nan 0.000 0.424 144 L N -0.489 120.775 121.223 0.068 0.000 1.989 144 L HA -0.154 4.186 4.340 0.000 0.000 0.211 144 L C 1.940 178.987 176.870 0.294 0.000 1.071 144 L CA 1.886 56.812 54.840 0.144 0.000 0.749 144 L CB -0.829 41.307 42.059 0.129 0.000 0.890 144 L HN 0.227 nan 8.230 nan 0.000 0.431 145 F N -0.628 119.333 119.950 0.018 0.000 2.161 145 F HA -0.170 4.357 4.527 0.000 0.000 0.300 145 F C 2.516 178.325 175.800 0.014 0.000 1.089 145 F CA 1.280 59.288 58.000 0.013 0.000 1.282 145 F CB -1.343 37.661 39.000 0.007 0.000 1.010 145 F HN -0.024 nan 8.300 nan 0.000 0.485 146 V N -0.018 120.023 119.914 0.210 0.000 2.453 146 V HA -0.230 3.890 4.120 0.000 0.000 0.247 146 V C 2.159 178.304 176.094 0.085 0.000 1.048 146 V CA 1.511 63.882 62.300 0.118 0.000 1.049 146 V CB -0.593 31.284 31.823 0.089 0.000 0.672 146 V HN 0.246 nan 8.190 nan 0.000 0.457 147 N N 0.515 119.269 118.700 0.090 0.000 2.084 147 N HA -0.109 4.631 4.740 0.000 0.000 0.190 147 N C 1.772 177.314 175.510 0.053 0.000 1.030 147 N CA 1.466 54.554 53.050 0.063 0.000 0.849 147 N CB -0.472 38.053 38.487 0.063 0.000 1.012 147 N HN 0.388 nan 8.380 nan 0.000 0.423 148 L N 0.389 121.653 121.223 0.068 0.000 1.976 148 L HA -0.139 4.201 4.340 0.000 0.000 0.209 148 L C 2.410 179.287 176.870 0.011 0.000 1.071 148 L CA 1.763 56.626 54.840 0.037 0.000 0.746 148 L CB -1.410 40.667 42.059 0.030 0.000 0.890 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 T N -3.390 111.166 114.554 0.003 0.000 2.962 149 T HA -0.181 4.169 4.350 0.000 0.000 0.270 149 T C 1.648 176.351 174.700 0.005 0.000 1.088 149 T CA 1.170 63.263 62.100 -0.012 0.000 1.127 149 T CB -0.626 68.229 68.868 -0.021 0.000 0.883 149 T HN 0.331 nan 8.240 nan 0.000 0.493 150 N N 1.783 120.493 118.700 0.018 0.000 2.520 150 N HA -0.049 4.692 4.740 0.000 0.000 0.185 150 N C 1.549 177.064 175.510 0.008 0.000 1.068 150 N CA 1.073 54.133 53.050 0.017 0.000 0.911 150 N CB -0.169 38.332 38.487 0.024 0.000 0.961 150 N HN 0.794 nan 8.380 nan 0.000 0.446 151 I N -4.209 116.363 120.570 0.004 0.000 3.904 151 I HA 0.399 4.569 4.170 0.000 0.000 0.333 151 I C 0.975 177.089 176.117 -0.006 0.000 1.361 151 I CA 0.090 61.389 61.300 -0.003 0.000 1.116 151 I CB 0.162 38.157 38.000 -0.008 0.000 1.028 151 I HN -0.059 nan 8.210 nan 0.000 0.398 152 G N 2.079 110.876 108.800 -0.005 0.000 2.148 152 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 152 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 152 G C -0.256 174.637 174.900 -0.011 0.000 0.981 152 G CA 0.272 45.367 45.100 -0.007 0.000 0.670 152 G HN 0.418 nan 8.290 nan 0.000 0.528 153 L N 1.867 123.082 121.223 -0.012 0.000 2.255 153 L HA 0.649 4.989 4.340 0.000 0.000 0.289 153 L C -1.910 174.943 176.870 -0.028 0.000 1.046 153 L CA -2.401 52.431 54.840 -0.013 0.000 0.816 153 L CB 0.923 42.980 42.059 -0.004 0.000 1.197 153 L HN -0.107 nan 8.230 nan 0.000 0.427 154 P HA 0.261 nan 4.420 nan 0.000 0.272 154 P C -0.822 176.429 177.300 -0.081 0.000 1.223 154 P CA -0.040 63.025 63.100 -0.060 0.000 0.784 154 P CB 0.622 32.297 31.700 -0.042 0.000 0.923 155 I N -1.817 118.657 120.570 -0.160 0.000 3.108 155 I HA 0.957 5.127 4.170 0.000 0.000 0.312 155 I C -0.244 175.751 176.117 -0.203 0.000 1.095 155 I CA -1.080 60.097 61.300 -0.205 0.000 1.000 155 I CB 2.464 40.223 38.000 -0.402 0.000 1.229 155 I HN 0.378 nan 8.210 nan 0.000 0.454 156 G N 0.664 109.405 108.800 -0.098 0.000 2.690 156 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 156 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 156 G C -1.829 173.055 174.900 -0.026 0.000 1.399 156 G CA -0.597 44.528 45.100 0.041 0.000 0.890 156 G HN 0.801 nan 8.290 nan 0.000 0.485 157 S N -0.994 114.551 115.700 -0.257 0.000 2.565 157 S HA 0.459 4.929 4.470 0.000 0.000 0.269 157 S C -1.150 172.949 174.600 -0.835 0.000 1.153 157 S CA -0.635 57.162 58.200 -0.672 0.000 0.835 157 S CB 1.811 64.899 63.200 -0.186 0.000 1.122 157 S HN 0.824 nan 8.310 nan 0.000 0.462 158 E N 2.767 122.262 120.200 -1.175 0.000 2.344 158 E HA 0.157 4.507 4.350 0.000 0.000 0.270 158 E C -0.393 176.047 176.600 -0.266 0.000 1.021 158 E CA -0.227 55.868 56.400 -0.508 0.000 0.887 158 E CB 0.422 29.976 29.700 -0.244 0.000 0.997 158 E HN 0.518 nan 8.360 nan 0.000 0.429 159 M N 6.772 126.263 119.600 -0.182 0.000 2.923 159 M HA 0.064 4.544 4.480 0.000 0.000 0.311 159 M C 0.274 176.583 176.300 0.016 0.000 1.376 159 M CA -0.074 55.186 55.300 -0.067 0.000 1.468 159 M CB 0.193 32.759 32.600 -0.056 0.000 1.151 159 M HN 0.646 nan 8.290 nan 0.000 0.517 160 L N 1.488 122.718 121.223 0.012 0.000 2.189 160 L HA 0.283 4.624 4.340 0.000 0.000 0.199 160 L C 0.723 177.691 176.870 0.164 0.000 1.074 160 L CA 1.572 56.462 54.840 0.082 0.000 0.783 160 L CB -0.107 41.950 42.059 -0.004 0.000 0.955 160 L HN 0.426 nan 8.230 nan 0.000 0.460 161 D N -0.439 119.989 120.400 0.046 0.000 2.390 161 D HA 0.035 4.675 4.640 0.000 0.000 0.249 161 D C 0.789 177.074 176.300 -0.024 0.000 1.144 161 D CA 0.703 54.710 54.000 0.012 0.000 0.880 161 D CB 1.608 42.404 40.800 -0.007 0.000 1.182 161 D HN 0.419 nan 8.370 nan 0.000 0.451 162 T N 1.089 115.596 114.554 -0.079 0.000 3.129 162 T HA 0.108 4.458 4.350 0.000 0.000 0.251 162 T C 1.928 176.626 174.700 -0.005 0.000 1.117 162 T CA 0.149 62.184 62.100 -0.107 0.000 1.034 162 T CB 0.100 68.855 68.868 -0.187 0.000 0.968 162 T HN 0.427 nan 8.240 nan 0.000 0.526 163 I N 1.806 122.397 120.570 0.036 0.000 2.810 163 I HA -0.016 4.154 4.170 0.000 0.000 0.262 163 I C 2.769 179.005 176.117 0.198 0.000 1.131 163 I CA 0.815 62.179 61.300 0.107 0.000 1.453 163 I CB -0.147 37.922 38.000 0.115 0.000 1.161 163 I HN 0.322 nan 8.210 nan 0.000 0.444 164 S N 1.389 117.185 115.700 0.161 0.000 2.442 164 S HA -0.020 4.451 4.470 0.000 0.000 0.236 164 S C -0.603 174.152 174.600 0.257 0.000 1.007 164 S CA 0.593 58.927 58.200 0.224 0.000 0.965 164 S CB -1.632 61.577 63.200 0.016 0.000 0.773 164 S HN 0.219 nan 8.310 nan 0.000 0.504 165 P HA -0.053 nan 4.420 nan 0.000 0.220 165 P C 1.562 178.957 177.300 0.158 0.000 1.148 165 P CA 0.967 64.169 63.100 0.170 0.000 0.803 165 P CB -0.142 31.641 31.700 0.138 0.000 0.782 166 Q N -1.522 118.341 119.800 0.105 0.000 2.197 166 Q HA -0.190 4.150 4.340 0.000 0.000 0.207 166 Q C 1.735 177.679 176.000 -0.093 0.000 0.984 166 Q CA 1.679 57.463 55.803 -0.032 0.000 0.869 166 Q CB -0.972 27.665 28.738 -0.169 0.000 0.906 166 Q HN 0.486 nan 8.270 nan 0.000 0.426 167 Y N -0.992 119.328 120.300 0.033 0.000 2.519 167 Y HA 0.022 4.572 4.550 0.000 0.000 0.287 167 Y C 1.868 177.785 175.900 0.029 0.000 1.128 167 Y CA 0.601 58.711 58.100 0.017 0.000 1.282 167 Y CB 0.414 38.862 38.460 -0.020 0.000 1.027 167 Y HN -0.004 nan 8.280 nan 0.000 0.551 168 L N -2.732 118.615 121.223 0.207 0.000 3.284 168 L HA 0.320 4.660 4.340 0.000 0.000 0.294 168 L C 1.959 178.983 176.870 0.256 0.000 1.183 168 L CA 0.427 55.401 54.840 0.222 0.000 1.056 168 L CB 0.085 42.249 42.059 0.175 0.000 1.513 168 L HN -0.030 nan 8.230 nan 0.000 0.601 169 A N 0.576 123.528 122.820 0.221 0.000 2.067 169 A HA -0.128 4.192 4.320 0.000 0.000 0.217 169 A C 1.748 179.462 177.584 0.217 0.000 1.156 169 A CA 1.232 53.434 52.037 0.275 0.000 0.683 169 A CB -0.313 18.916 19.000 0.381 0.000 0.808 169 A HN 0.524 nan 8.150 nan 0.000 0.455 170 D N 0.345 120.841 120.400 0.161 0.000 2.384 170 D HA -0.132 4.508 4.640 0.000 0.000 0.222 170 D C 1.340 177.694 176.300 0.089 0.000 0.976 170 D CA 0.741 54.813 54.000 0.121 0.000 0.915 170 D CB -0.314 40.541 40.800 0.093 0.000 0.896 170 D HN 0.505 nan 8.370 nan 0.000 0.523 171 L N -0.042 121.236 121.223 0.092 0.000 2.590 171 L HA 0.170 4.510 4.340 0.000 0.000 0.227 171 L C 0.456 177.240 176.870 -0.144 0.000 1.099 171 L CA -0.109 54.750 54.840 0.032 0.000 0.872 171 L CB 0.856 43.016 42.059 0.169 0.000 1.088 171 L HN -0.171 nan 8.230 nan 0.000 0.479 172 V N -0.634 119.140 119.914 -0.234 0.000 2.427 172 V HA 0.193 4.313 4.120 0.000 0.000 0.286 172 V C 0.792 176.510 176.094 -0.626 0.000 1.034 172 V CA 0.077 62.046 62.300 -0.552 0.000 0.893 172 V CB 1.778 33.152 31.823 -0.748 0.000 0.982 172 V HN 0.074 nan 8.190 nan 0.000 0.452 173 S N 3.671 119.097 115.700 -0.456 0.000 2.502 173 S HA 0.312 4.782 4.470 0.000 0.000 0.215 173 S C -0.169 174.379 174.600 -0.085 0.000 1.009 173 S CA 0.110 58.186 58.200 -0.206 0.000 0.908 173 S CB 0.212 63.373 63.200 -0.065 0.000 0.801 173 S HN 0.639 nan 8.310 nan 0.000 0.505 174 F N 0.796 120.508 119.950 -0.397 0.000 2.588 174 F HA 0.657 5.184 4.527 0.000 0.000 0.314 174 F C -0.560 175.124 175.800 -0.192 0.000 1.134 174 F CA -0.652 57.281 58.000 -0.113 0.000 0.961 174 F CB 0.998 40.011 39.000 0.022 0.000 1.239 174 F HN -0.043 nan 8.300 nan 0.000 0.448 175 G N 3.339 111.632 108.800 -0.845 0.000 2.461 175 G HA2 0.701 4.661 3.960 0.000 0.000 0.323 175 G HA3 0.701 4.661 3.960 0.000 0.000 0.323 175 G C -1.666 172.492 174.900 -1.236 0.000 1.229 175 G CA -0.636 44.040 45.100 -0.707 0.000 0.941 175 G HN 0.976 nan 8.290 nan 0.000 0.477 176 A N 2.207 124.536 122.820 -0.819 0.000 2.312 176 A HA 0.756 5.076 4.320 0.000 0.000 0.326 176 A C -0.279 177.072 177.584 -0.389 0.000 1.172 176 A CA -0.624 51.123 52.037 -0.483 0.000 0.821 176 A CB 0.812 19.804 19.000 -0.013 0.000 1.166 176 A HN 0.554 nan 8.150 nan 0.000 0.493 177 I N 2.383 122.685 120.570 -0.447 0.000 2.336 177 I HA 0.322 4.492 4.170 0.000 0.000 0.292 177 I C 1.121 177.148 176.117 -0.151 0.000 0.991 177 I CA -0.031 61.075 61.300 -0.323 0.000 1.227 177 I CB 0.696 38.419 38.000 -0.461 0.000 1.366 177 I HN 0.773 nan 8.210 nan 0.000 0.466 178 G N 3.744 112.470 108.800 -0.124 0.000 2.636 178 G HA2 0.317 4.277 3.960 0.000 0.000 0.246 178 G HA3 0.317 4.277 3.960 0.000 0.000 0.246 178 G C 1.030 175.901 174.900 -0.049 0.000 1.216 178 G CA 0.184 45.239 45.100 -0.076 0.000 0.854 178 G HN 0.796 nan 8.290 nan 0.000 0.572 179 A N 0.863 123.664 122.820 -0.031 0.000 1.958 179 A HA -0.175 4.145 4.320 0.000 0.000 0.221 179 A C 2.380 179.951 177.584 -0.023 0.000 1.178 179 A CA 1.794 53.826 52.037 -0.007 0.000 0.642 179 A CB -0.283 18.714 19.000 -0.005 0.000 0.816 179 A HN 0.673 nan 8.150 nan 0.000 0.453 180 R N -1.143 119.326 120.500 -0.051 0.000 2.275 180 R HA 0.009 4.349 4.340 0.000 0.000 0.199 180 R C 1.283 177.520 176.300 -0.104 0.000 0.989 180 R CA 1.309 57.373 56.100 -0.060 0.000 1.016 180 R CB -0.031 30.235 30.300 -0.057 0.000 0.918 180 R HN 0.720 nan 8.270 nan 0.000 0.473 181 T N -5.022 109.436 114.554 -0.160 0.000 3.043 181 T HA 0.108 4.458 4.350 0.000 0.000 0.272 181 T C 1.489 176.112 174.700 -0.128 0.000 0.990 181 T CA -0.174 61.752 62.100 -0.290 0.000 0.897 181 T CB 0.577 68.978 68.868 -0.778 0.000 1.111 181 T HN -0.168 nan 8.240 nan 0.000 0.529 182 T N 2.551 117.109 114.554 0.006 0.000 2.778 182 T HA -0.102 4.248 4.350 0.000 0.000 0.269 182 T C 1.621 176.333 174.700 0.020 0.000 1.050 182 T CA 1.626 63.809 62.100 0.138 0.000 1.137 182 T CB -0.222 68.733 68.868 0.145 0.000 0.860 182 T HN 0.540 nan 8.240 nan 0.000 0.468 183 E N 0.537 120.729 120.200 -0.014 0.000 2.385 183 E HA 0.088 4.438 4.350 0.000 0.000 0.194 183 E C 0.798 177.386 176.600 -0.019 0.000 1.013 183 E CA -0.232 56.149 56.400 -0.033 0.000 0.866 183 E CB 0.232 29.917 29.700 -0.025 0.000 0.832 183 E HN 0.224 nan 8.360 nan 0.000 0.500 184 S N 0.682 116.387 115.700 0.008 0.000 2.510 184 S HA -0.044 4.426 4.470 0.000 0.000 0.279 184 S C 0.909 175.533 174.600 0.040 0.000 1.284 184 S CA -0.188 58.041 58.200 0.049 0.000 1.059 184 S CB 1.332 64.615 63.200 0.138 0.000 0.901 184 S HN 0.226 nan 8.310 nan 0.000 0.491 185 Q N 3.875 123.669 119.800 -0.010 0.000 2.170 185 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 185 Q C 1.607 177.521 176.000 -0.144 0.000 0.976 185 Q CA 1.467 57.228 55.803 -0.069 0.000 0.858 185 Q CB -0.148 28.558 28.738 -0.053 0.000 0.907 185 Q HN 0.924 nan 8.270 nan 0.000 0.433 186 L N -0.762 120.389 121.223 -0.120 0.000 2.141 186 L HA -0.166 4.175 4.340 0.000 0.000 0.209 186 L C 1.863 178.506 176.870 -0.378 0.000 1.094 186 L CA 1.147 55.816 54.840 -0.285 0.000 0.763 186 L CB -0.372 41.530 42.059 -0.260 0.000 0.908 186 L HN 0.341 nan 8.230 nan 0.000 0.437 187 H N -0.631 118.346 119.070 -0.155 0.000 2.448 187 H HA 0.011 4.567 4.556 0.000 0.000 0.292 187 H C 2.361 177.652 175.328 -0.061 0.000 1.035 187 H CA 0.774 56.758 56.048 -0.107 0.000 1.349 187 H CB 0.146 29.892 29.762 -0.028 0.000 1.425 187 H HN 0.118 nan 8.280 nan 0.000 0.539 188 R N 0.593 121.121 120.500 0.047 0.000 2.081 188 R HA -0.107 4.233 4.340 0.000 0.000 0.235 188 R C 1.992 178.133 176.300 -0.265 0.000 1.131 188 R CA 1.450 57.547 56.100 -0.005 0.000 0.960 188 R CB -0.057 30.171 30.300 -0.121 0.000 0.856 188 R HN 0.459 nan 8.270 nan 0.000 0.436 189 E N 0.657 120.530 120.200 -0.545 0.000 2.049 189 E HA -0.248 4.102 4.350 0.000 0.000 0.198 189 E C 1.943 178.191 176.600 -0.586 0.000 1.007 189 E CA 1.374 57.287 56.400 -0.812 0.000 0.809 189 E CB -0.220 28.797 29.700 -1.139 0.000 0.749 189 E HN 0.098 nan 8.360 nan 0.000 0.450 190 L N 1.102 121.986 121.223 -0.564 0.000 2.021 190 L HA -0.254 4.086 4.340 0.000 0.000 0.215 190 L C 2.226 179.002 176.870 -0.157 0.000 1.074 190 L CA 2.352 57.011 54.840 -0.303 0.000 0.760 190 L CB -0.706 41.180 42.059 -0.288 0.000 0.889 190 L HN 0.097 nan 8.230 nan 0.000 0.433 191 A N -1.034 121.708 122.820 -0.129 0.000 1.933 191 A HA -0.215 4.105 4.320 0.000 0.000 0.218 191 A C 2.421 179.966 177.584 -0.064 0.000 1.175 191 A CA 1.980 53.951 52.037 -0.111 0.000 0.628 191 A CB -1.133 17.865 19.000 -0.004 0.000 0.814 191 A HN 0.708 nan 8.150 nan 0.000 0.444 192 S N -1.091 114.611 115.700 0.004 0.000 2.474 192 S HA 0.116 4.586 4.470 0.000 0.000 0.235 192 S C 1.489 176.121 174.600 0.052 0.000 0.997 192 S CA 1.085 59.333 58.200 0.079 0.000 0.949 192 S CB -0.408 62.938 63.200 0.243 0.000 0.766 192 S HN 0.720 nan 8.310 nan 0.000 0.517 193 G N 0.424 109.243 108.800 0.031 0.000 3.324 193 G HA2 0.457 4.417 3.960 0.000 0.000 0.251 193 G HA3 0.457 4.417 3.960 0.000 0.000 0.251 193 G C 0.053 174.888 174.900 -0.109 0.000 1.072 193 G CA -0.511 44.594 45.100 0.009 0.000 0.787 193 G HN 0.417 nan 8.290 nan 0.000 0.537 194 L N 1.280 122.357 121.223 -0.243 0.000 2.326 194 L HA 0.236 4.576 4.340 0.000 0.000 0.278 194 L C 0.845 177.389 176.870 -0.543 0.000 1.092 194 L CA -0.462 54.053 54.840 -0.542 0.000 0.810 194 L CB 1.802 43.328 42.059 -0.889 0.000 1.153 194 L HN -0.032 nan 8.230 nan 0.000 0.439 195 S N 3.107 118.521 115.700 -0.477 0.000 2.840 195 S HA 0.201 4.671 4.470 0.000 0.000 0.235 195 S C -0.379 174.223 174.600 0.003 0.000 0.968 195 S CA -0.108 58.002 58.200 -0.151 0.000 1.026 195 S CB -0.831 62.394 63.200 0.041 0.000 0.788 195 S HN 0.454 nan 8.310 nan 0.000 0.487 196 F N -1.994 118.000 119.950 0.072 0.000 2.662 196 F HA 0.703 5.230 4.527 0.000 0.000 0.312 196 F C -3.485 172.388 175.800 0.121 0.000 1.113 196 F CA -3.560 54.496 58.000 0.094 0.000 0.951 196 F CB -0.094 38.937 39.000 0.052 0.000 1.344 196 F HN -0.318 nan 8.300 nan 0.000 0.462 197 P HA 0.273 nan 4.420 nan 0.000 0.267 197 P C -1.047 176.451 177.300 0.330 0.000 1.200 197 P CA -0.174 63.198 63.100 0.454 0.000 0.772 197 P CB 1.014 33.049 31.700 0.557 0.000 0.855 198 V N 2.431 122.399 119.914 0.091 0.000 2.577 198 V HA 0.561 4.681 4.120 0.000 0.000 0.303 198 V C 0.494 176.156 176.094 -0.721 0.000 1.042 198 V CA -0.560 61.531 62.300 -0.349 0.000 0.872 198 V CB 1.950 33.532 31.823 -0.401 0.000 0.998 198 V HN 0.700 nan 8.190 nan 0.000 0.423 199 G N 3.458 111.733 108.800 -0.874 0.000 2.319 199 G HA2 0.589 4.550 3.960 0.000 0.000 0.308 199 G HA3 0.589 4.550 3.960 0.000 0.000 0.308 199 G C -0.957 173.609 174.900 -0.555 0.000 1.117 199 G CA -0.228 44.269 45.100 -1.005 0.000 0.903 199 G HN 0.452 nan 8.290 nan 0.000 0.436 200 F N 2.933 122.705 119.950 -0.297 0.000 2.391 200 F HA 0.310 4.837 4.527 0.000 0.000 0.359 200 F C 1.002 176.772 175.800 -0.051 0.000 1.122 200 F CA -0.837 57.085 58.000 -0.130 0.000 1.120 200 F CB 1.469 40.414 39.000 -0.091 0.000 1.142 200 F HN 0.068 nan 8.300 nan 0.000 0.483 201 K N 3.956 124.429 120.400 0.120 0.000 2.414 201 K HA 0.011 4.331 4.320 0.000 0.000 0.272 201 K C 0.330 176.999 176.600 0.116 0.000 0.993 201 K CA -0.167 56.184 56.287 0.107 0.000 0.964 201 K CB 0.309 32.843 32.500 0.057 0.000 0.925 201 K HN 0.750 nan 8.250 nan 0.000 0.487 202 N N -0.016 118.747 118.700 0.105 0.000 2.297 202 N HA 0.017 4.757 4.740 0.000 0.000 0.232 202 N C 0.453 175.998 175.510 0.058 0.000 1.311 202 N CA -0.284 52.814 53.050 0.080 0.000 0.897 202 N CB 0.362 38.897 38.487 0.080 0.000 1.137 202 N HN 0.437 nan 8.380 nan 0.000 0.449 203 G N -1.125 107.699 108.800 0.041 0.000 2.634 203 G HA2 0.127 4.087 3.960 0.000 0.000 0.255 203 G HA3 0.127 4.087 3.960 0.000 0.000 0.255 203 G C 1.240 176.159 174.900 0.031 0.000 1.205 203 G CA 0.033 45.150 45.100 0.027 0.000 0.884 203 G HN 0.733 nan 8.290 nan 0.000 0.549 204 T N -1.789 112.779 114.554 0.023 0.000 2.962 204 T HA -0.146 4.204 4.350 0.000 0.000 0.270 204 T C 1.586 176.305 174.700 0.032 0.000 1.088 204 T CA 1.558 63.676 62.100 0.029 0.000 1.127 204 T CB -0.125 68.756 68.868 0.022 0.000 0.883 204 T HN 0.590 nan 8.240 nan 0.000 0.493 205 D N 1.556 121.972 120.400 0.026 0.000 2.371 205 D HA 0.127 4.767 4.640 0.000 0.000 0.221 205 D C 1.667 177.985 176.300 0.030 0.000 0.986 205 D CA 0.792 54.807 54.000 0.025 0.000 0.899 205 D CB -0.836 39.975 40.800 0.018 0.000 0.902 205 D HN 0.637 nan 8.370 nan 0.000 0.530 206 G N -1.124 107.699 108.800 0.038 0.000 2.159 206 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 206 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 206 G C 0.224 175.148 174.900 0.039 0.000 0.986 206 G CA 0.230 45.357 45.100 0.044 0.000 0.651 206 G HN 0.556 nan 8.290 nan 0.000 0.523 207 T N 0.226 114.800 114.554 0.033 0.000 2.895 207 T HA 0.575 4.925 4.350 0.000 0.000 0.283 207 T C 1.284 176.004 174.700 0.032 0.000 1.014 207 T CA -0.445 61.672 62.100 0.028 0.000 1.037 207 T CB 1.117 69.996 68.868 0.019 0.000 1.006 207 T HN 0.109 nan 8.240 nan 0.000 0.468 208 L N 3.437 124.680 121.223 0.033 0.000 2.513 208 L HA 0.270 4.610 4.340 0.000 0.000 0.222 208 L C 2.000 178.886 176.870 0.026 0.000 1.096 208 L CA 0.650 55.515 54.840 0.041 0.000 0.857 208 L CB -0.974 41.114 42.059 0.049 0.000 1.026 208 L HN 0.473 nan 8.230 nan 0.000 0.469 209 N N 0.555 119.263 118.700 0.014 0.000 2.104 209 N HA -0.177 4.563 4.740 0.000 0.000 0.190 209 N C 1.994 177.494 175.510 -0.017 0.000 1.024 209 N CA 1.671 54.722 53.050 0.002 0.000 0.853 209 N CB -0.713 37.774 38.487 -0.001 0.000 1.008 209 N HN 0.354 nan 8.380 nan 0.000 0.424 210 V N -1.606 118.297 119.914 -0.019 0.000 2.490 210 V HA -0.055 4.065 4.120 0.000 0.000 0.250 210 V C 2.092 178.138 176.094 -0.080 0.000 1.061 210 V CA 1.725 63.999 62.300 -0.044 0.000 1.064 210 V CB -1.196 30.610 31.823 -0.028 0.000 0.670 210 V HN 0.282 nan 8.190 nan 0.000 0.461 211 A N 0.320 123.119 122.820 -0.035 0.000 1.898 211 A HA -0.030 4.290 4.320 0.000 0.000 0.216 211 A C 2.382 179.908 177.584 -0.097 0.000 1.181 211 A CA 1.982 53.995 52.037 -0.041 0.000 0.620 211 A CB -0.827 18.218 19.000 0.073 0.000 0.819 211 A HN 0.444 nan 8.150 nan 0.000 0.442 212 V N 0.852 120.745 119.914 -0.035 0.000 2.295 212 V HA -0.253 3.867 4.120 0.000 0.000 0.246 212 V C 2.174 178.224 176.094 -0.074 0.000 1.049 212 V CA 2.340 64.627 62.300 -0.021 0.000 1.024 212 V CB -0.822 31.006 31.823 0.009 0.000 0.648 212 V HN 0.509 nan 8.190 nan 0.000 0.447 213 D N 0.417 120.763 120.400 -0.090 0.000 2.123 213 D HA -0.143 4.497 4.640 0.000 0.000 0.196 213 D C 2.219 178.401 176.300 -0.198 0.000 0.992 213 D CA 1.664 55.602 54.000 -0.104 0.000 0.833 213 D CB -0.355 40.391 40.800 -0.090 0.000 0.954 213 D HN 0.454 nan 8.370 nan 0.000 0.455 214 A N 0.542 123.140 122.820 -0.371 0.000 1.877 214 A HA -0.196 4.124 4.320 0.000 0.000 0.216 214 A C 2.583 179.709 177.584 -0.764 0.000 1.186 214 A CA 1.422 52.993 52.037 -0.776 0.000 0.620 214 A CB -1.000 17.127 19.000 -1.455 0.000 0.822 214 A HN 0.354 nan 8.150 nan 0.000 0.443 215 C N -0.902 118.090 119.300 -0.514 0.000 2.413 215 C HA -0.126 4.334 4.460 0.000 0.000 0.276 215 C C 2.921 177.896 174.990 -0.025 0.000 1.248 215 C CA 1.135 60.073 59.018 -0.133 0.000 1.742 215 C CB -1.189 26.576 27.740 0.043 0.000 2.017 215 C HN 0.597 nan 8.230 nan 0.000 0.481 216 Q N 0.733 120.520 119.800 -0.022 0.000 2.030 216 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 216 Q C 2.602 178.717 176.000 0.191 0.000 0.986 216 Q CA 2.120 57.967 55.803 0.074 0.000 0.843 216 Q CB -0.847 27.930 28.738 0.066 0.000 0.904 216 Q HN 0.725 nan 8.270 nan 0.000 0.420 217 A N 1.172 124.048 122.820 0.094 0.000 1.883 217 A HA -0.153 4.167 4.320 0.000 0.000 0.217 217 A C 2.298 180.074 177.584 0.320 0.000 1.186 217 A CA 2.228 54.373 52.037 0.179 0.000 0.624 217 A CB -0.792 18.219 19.000 0.019 0.000 0.822 217 A HN 0.401 nan 8.150 nan 0.000 0.444 218 A N -0.638 122.269 122.820 0.144 0.000 2.121 218 A HA 0.273 4.593 4.320 0.000 0.000 0.218 218 A C 2.248 179.948 177.584 0.192 0.000 1.154 218 A CA 1.622 53.772 52.037 0.189 0.000 0.679 218 A CB -0.694 18.464 19.000 0.263 0.000 0.795 218 A HN 1.067 nan 8.150 nan 0.000 0.458 219 A N -1.145 121.764 122.820 0.149 0.000 2.167 219 A HA 0.072 4.392 4.320 0.000 0.000 0.214 219 A C 1.027 178.566 177.584 -0.075 0.000 1.151 219 A CA 0.137 52.182 52.037 0.013 0.000 0.735 219 A CB -0.405 18.560 19.000 -0.059 0.000 0.802 219 A HN 0.636 nan 8.150 nan 0.000 0.467 220 H N -0.290 118.816 119.070 0.060 0.000 2.488 220 H HA 0.284 4.840 4.556 0.000 0.000 0.347 220 H C 0.154 175.457 175.328 -0.042 0.000 1.174 220 H CA -0.079 55.945 56.048 -0.040 0.000 1.307 220 H CB 1.226 30.899 29.762 -0.147 0.000 1.517 220 H HN 0.250 nan 8.280 nan 0.000 0.554 221 S N 1.842 117.552 115.700 0.017 0.000 2.549 221 S HA 0.030 4.500 4.470 0.000 0.000 0.286 221 S C -0.370 174.115 174.600 -0.192 0.000 1.314 221 S CA -0.199 57.976 58.200 -0.043 0.000 1.062 221 S CB -0.098 63.063 63.200 -0.064 0.000 0.865 221 S HN 0.491 nan 8.310 nan 0.000 0.498 222 H N 2.691 121.776 119.070 0.024 0.000 2.797 222 H HA 0.434 4.990 4.556 0.000 0.000 0.372 222 H C -0.691 174.596 175.328 -0.068 0.000 1.168 222 H CA -0.669 55.459 56.048 0.134 0.000 1.163 222 H CB 1.572 31.525 29.762 0.318 0.000 1.778 222 H HN 0.715 nan 8.280 nan 0.000 0.551 223 H N 1.896 121.140 119.070 0.290 0.000 2.609 223 H HA 0.282 4.838 4.556 0.000 0.000 0.344 223 H C -0.899 174.520 175.328 0.151 0.000 1.040 223 H CA -0.452 55.620 56.048 0.039 0.000 1.216 223 H CB 1.534 31.303 29.762 0.011 0.000 1.529 223 H HN 0.469 nan 8.280 nan 0.000 0.519 224 F N -0.531 119.483 119.950 0.107 0.000 2.713 224 F HA 0.478 5.005 4.527 0.000 0.000 0.311 224 F C -1.193 174.624 175.800 0.029 0.000 1.141 224 F CA -1.376 56.660 58.000 0.060 0.000 0.939 224 F CB 1.147 40.164 39.000 0.028 0.000 1.325 224 F HN 0.187 nan 8.300 nan 0.000 0.453 225 M N 1.745 121.482 119.600 0.228 0.000 2.211 225 M HA 0.628 5.108 4.480 0.000 0.000 0.356 225 M C 0.173 176.593 176.300 0.201 0.000 1.216 225 M CA 0.089 55.456 55.300 0.113 0.000 1.134 225 M CB 1.076 33.728 32.600 0.086 0.000 1.564 225 M HN 0.966 nan 8.290 nan 0.000 0.463 226 G N 1.426 110.282 108.800 0.093 0.000 2.692 226 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 226 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 226 G C -1.697 173.230 174.900 0.045 0.000 1.423 226 G CA -0.616 44.560 45.100 0.126 0.000 0.843 226 G HN 0.508 nan 8.290 nan 0.000 0.486 227 V N 1.038 120.981 119.914 0.048 0.000 2.509 227 V HA 0.600 4.720 4.120 0.000 0.000 0.284 227 V C 1.070 177.163 176.094 -0.002 0.000 1.047 227 V CA -0.080 62.233 62.300 0.022 0.000 0.952 227 V CB 1.232 33.077 31.823 0.037 0.000 0.988 227 V HN 1.099 nan 8.190 nan 0.000 0.469 228 T N 1.465 116.010 114.554 -0.015 0.000 2.897 228 T HA 0.351 4.701 4.350 0.000 0.000 0.278 228 T C 0.970 175.645 174.700 -0.041 0.000 0.981 228 T CA -0.707 61.374 62.100 -0.031 0.000 0.973 228 T CB 0.988 69.838 68.868 -0.030 0.000 1.092 228 T HN 0.530 nan 8.240 nan 0.000 0.543 229 K N -0.524 119.847 120.400 -0.048 0.000 2.218 229 K HA -0.154 4.166 4.320 0.000 0.000 0.205 229 K C 1.457 178.103 176.600 0.076 0.000 1.046 229 K CA 1.293 57.552 56.287 -0.046 0.000 0.933 229 K CB -0.313 32.169 32.500 -0.030 0.000 0.728 229 K HN 0.565 nan 8.250 nan 0.000 0.454 230 H N -0.740 118.279 119.070 -0.086 0.000 2.543 230 H HA 0.097 4.653 4.556 0.000 0.000 0.269 230 H C 1.018 176.312 175.328 -0.056 0.000 1.005 230 H CA 0.435 56.444 56.048 -0.064 0.000 1.146 230 H CB 0.165 29.899 29.762 -0.046 0.000 1.353 230 H HN 0.433 nan 8.280 nan 0.000 0.595 231 G N 0.276 109.084 108.800 0.014 0.000 2.155 231 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 231 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 231 G C 0.244 175.149 174.900 0.009 0.000 0.983 231 G CA 0.562 45.661 45.100 -0.001 0.000 0.676 231 G HN 0.457 nan 8.290 nan 0.000 0.528 232 V N -2.544 117.381 119.914 0.018 0.000 2.815 232 V HA 0.947 5.067 4.120 0.000 0.000 0.314 232 V C 0.660 176.755 176.094 0.002 0.000 1.064 232 V CA -0.933 61.371 62.300 0.007 0.000 0.952 232 V CB 1.581 33.411 31.823 0.012 0.000 1.020 232 V HN 1.639 nan 8.190 nan 0.000 0.439 233 A N 2.173 124.991 122.820 -0.003 0.000 2.477 233 A HA 0.819 5.139 4.320 0.000 0.000 0.246 233 A C 0.411 177.988 177.584 -0.011 0.000 1.078 233 A CA 0.504 52.540 52.037 -0.001 0.000 0.770 233 A CB -0.055 18.945 19.000 0.001 0.000 1.011 233 A HN 2.282 nan 8.150 nan 0.000 0.494 234 A N 1.912 124.719 122.820 -0.020 0.000 2.583 234 A HA 0.713 5.033 4.320 0.000 0.000 0.289 234 A C -0.760 176.789 177.584 -0.058 0.000 1.151 234 A CA -0.655 51.360 52.037 -0.037 0.000 0.695 234 A CB 0.575 19.547 19.000 -0.047 0.000 1.290 234 A HN 0.747 nan 8.150 nan 0.000 0.419 235 I N 1.487 122.016 120.570 -0.068 0.000 2.352 235 I HA 0.326 4.496 4.170 0.000 0.000 0.290 235 I C -0.022 175.987 176.117 -0.180 0.000 1.036 235 I CA 0.167 61.408 61.300 -0.098 0.000 1.336 235 I CB 1.553 39.526 38.000 -0.046 0.000 1.407 235 I HN 0.529 nan 8.210 nan 0.000 0.497 236 T N 4.402 118.737 114.554 -0.365 0.000 2.829 236 T HA 0.348 4.698 4.350 0.000 0.000 0.282 236 T C -0.014 174.365 174.700 -0.535 0.000 0.990 236 T CA -0.432 61.372 62.100 -0.494 0.000 1.028 236 T CB 1.172 69.529 68.868 -0.851 0.000 0.951 236 T HN 0.479 nan 8.240 nan 0.000 0.460 237 T N 3.252 117.588 114.554 -0.363 0.000 2.779 237 T HA 0.560 4.910 4.350 0.000 0.000 0.280 237 T C 0.620 175.141 174.700 -0.298 0.000 0.987 237 T CA -0.808 61.049 62.100 -0.406 0.000 0.966 237 T CB 1.091 69.785 68.868 -0.291 0.000 0.933 237 T HN 0.770 nan 8.240 nan 0.000 0.442 238 T N 0.183 114.596 114.554 -0.234 0.000 2.897 238 T HA 0.479 4.829 4.350 0.000 0.000 0.278 238 T C 1.018 175.675 174.700 -0.072 0.000 0.981 238 T CA -0.861 61.195 62.100 -0.074 0.000 0.973 238 T CB 1.701 70.637 68.868 0.114 0.000 1.092 238 T HN 0.497 nan 8.240 nan 0.000 0.543 239 K N -0.447 119.933 120.400 -0.034 0.000 2.354 239 K HA 0.369 4.689 4.320 0.000 0.000 0.194 239 K C 0.672 177.261 176.600 -0.019 0.000 1.045 239 K CA 0.492 56.756 56.287 -0.039 0.000 1.026 239 K CB -0.285 32.189 32.500 -0.043 0.000 0.866 239 K HN 1.163 nan 8.250 nan 0.000 0.530 240 G N 1.521 110.336 108.800 0.024 0.000 3.055 240 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 240 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 240 G C -1.504 173.383 174.900 -0.022 0.000 1.087 240 G CA -0.683 44.432 45.100 0.026 0.000 0.779 240 G HN 0.257 nan 8.290 nan 0.000 0.599 241 N N 1.117 119.813 118.700 -0.007 0.000 2.518 241 N HA 0.321 5.061 4.740 0.000 0.000 0.254 241 N C 0.979 176.454 175.510 -0.058 0.000 0.979 241 N CA -0.587 52.434 53.050 -0.047 0.000 0.930 241 N CB 1.179 39.657 38.487 -0.015 0.000 1.152 241 N HN 0.623 nan 8.380 nan 0.000 0.505 242 E N 1.194 121.274 120.200 -0.201 0.000 2.489 242 E HA -0.023 4.327 4.350 0.000 0.000 0.193 242 E C -0.271 176.268 176.600 -0.101 0.000 1.057 242 E CA 0.389 56.680 56.400 -0.183 0.000 0.866 242 E CB 0.141 29.697 29.700 -0.240 0.000 0.916 242 E HN 0.671 nan 8.360 nan 0.000 0.500 243 H N -0.578 118.568 119.070 0.126 0.000 2.524 243 H HA 0.210 4.766 4.556 0.000 0.000 0.297 243 H C -0.260 175.252 175.328 0.305 0.000 1.115 243 H CA -0.896 55.275 56.048 0.205 0.000 1.027 243 H CB 0.067 29.940 29.762 0.184 0.000 1.591 243 H HN 0.011 nan 8.280 nan 0.000 0.543 244 C N 1.647 121.153 119.300 0.343 0.000 2.370 244 C HA 0.519 4.979 4.460 0.000 0.000 0.354 244 C C -0.055 175.183 174.990 0.414 0.000 1.218 244 C CA -0.644 58.555 59.018 0.302 0.000 2.154 244 C CB -0.784 27.155 27.740 0.332 0.000 2.391 244 C HN 0.580 nan 8.230 nan 0.000 0.540 245 F N -0.326 119.785 119.950 0.267 0.000 2.685 245 F HA 0.774 5.301 4.527 0.000 0.000 0.315 245 F C -0.982 174.968 175.800 0.251 0.000 1.126 245 F CA -1.342 56.792 58.000 0.224 0.000 0.950 245 F CB 0.331 39.442 39.000 0.185 0.000 1.360 245 F HN 0.226 nan 8.300 nan 0.000 0.469 246 V N 2.649 122.793 119.914 0.384 0.000 2.509 246 V HA 0.405 4.525 4.120 0.000 0.000 0.284 246 V C 0.034 176.325 176.094 0.330 0.000 1.047 246 V CA -0.510 61.952 62.300 0.269 0.000 0.952 246 V CB 1.324 33.272 31.823 0.210 0.000 0.988 246 V HN 0.602 nan 8.190 nan 0.000 0.469 247 I N 5.560 126.269 120.570 0.232 0.000 2.378 247 I HA 0.408 4.578 4.170 0.000 0.000 0.291 247 I C -0.550 175.681 176.117 0.191 0.000 0.992 247 I CA -0.435 61.010 61.300 0.242 0.000 1.154 247 I CB 1.575 39.711 38.000 0.225 0.000 1.315 247 I HN 0.337 nan 8.210 nan 0.000 0.448 248 L N 7.198 128.539 121.223 0.196 0.000 2.257 248 L HA 0.420 4.760 4.340 0.000 0.000 0.290 248 L C 0.427 177.413 176.870 0.193 0.000 1.044 248 L CA -0.424 54.521 54.840 0.176 0.000 0.810 248 L CB 0.600 42.763 42.059 0.173 0.000 1.193 248 L HN 0.687 nan 8.230 nan 0.000 0.425 249 R N 1.505 122.109 120.500 0.173 0.000 2.616 249 R HA 0.481 4.821 4.340 0.000 0.000 0.427 249 R C 0.360 176.766 176.300 0.176 0.000 1.030 249 R CA -0.119 56.095 56.100 0.191 0.000 1.133 249 R CB 0.059 30.463 30.300 0.174 0.000 1.444 249 R HN 0.610 nan 8.270 nan 0.000 0.578 250 G N -0.582 108.312 108.800 0.157 0.000 2.645 250 G HA2 0.186 4.146 3.960 0.000 0.000 0.246 250 G HA3 0.186 4.146 3.960 0.000 0.000 0.246 250 G C 0.262 175.223 174.900 0.101 0.000 1.322 250 G CA 0.030 45.208 45.100 0.131 0.000 0.898 250 G HN 1.193 nan 8.290 nan 0.000 0.573 251 G N -2.389 106.462 108.800 0.085 0.000 2.398 251 G HA2 0.464 4.425 3.960 0.000 0.000 0.251 251 G HA3 0.464 4.425 3.960 0.000 0.000 0.251 251 G C 0.601 175.533 174.900 0.053 0.000 1.277 251 G CA 0.527 45.669 45.100 0.069 0.000 0.927 251 G HN 1.025 nan 8.290 nan 0.000 0.477 252 K N 0.446 120.871 120.400 0.041 0.000 2.074 252 K HA -0.167 4.153 4.320 0.000 0.000 0.209 252 K C 2.414 179.030 176.600 0.026 0.000 1.048 252 K CA 2.023 58.329 56.287 0.032 0.000 0.926 252 K CB -0.177 32.338 32.500 0.025 0.000 0.713 252 K HN 0.483 nan 8.250 nan 0.000 0.444 253 K N -0.010 120.405 120.400 0.024 0.000 2.365 253 K HA 0.020 4.340 4.320 0.000 0.000 0.199 253 K C 0.547 177.154 176.600 0.011 0.000 1.045 253 K CA 0.963 57.259 56.287 0.015 0.000 0.962 253 K CB 0.448 32.956 32.500 0.013 0.000 0.759 253 K HN 0.185 nan 8.250 nan 0.000 0.469 254 G N -0.297 108.515 108.800 0.019 0.000 2.361 254 G HA2 0.000 3.961 3.960 0.000 0.000 0.331 254 G HA3 0.000 3.961 3.960 0.000 0.000 0.331 254 G C -0.811 174.103 174.900 0.023 0.000 1.324 254 G CA -0.547 44.560 45.100 0.013 0.000 0.984 254 G HN 0.327 nan 8.290 nan 0.000 0.586 255 T N -1.620 112.941 114.554 0.011 0.000 2.849 255 T HA 0.545 4.895 4.350 0.000 0.000 0.284 255 T C 0.539 175.206 174.700 -0.057 0.000 1.004 255 T CA 0.318 62.444 62.100 0.043 0.000 1.021 255 T CB 1.433 70.375 68.868 0.124 0.000 1.013 255 T HN 1.637 nan 8.240 nan 0.000 0.527 256 N N -0.556 118.151 118.700 0.011 0.000 2.598 256 N HA 0.097 4.837 4.740 0.000 0.000 0.295 256 N C -0.257 175.273 175.510 0.035 0.000 1.729 256 N CA -0.843 52.190 53.050 -0.028 0.000 0.877 256 N CB -0.654 37.855 38.487 0.036 0.000 1.405 256 N HN 0.847 nan 8.380 nan 0.000 0.491 257 Y N -1.266 119.058 120.300 0.039 0.000 2.449 257 Y HA 0.371 4.921 4.550 0.000 0.000 0.254 257 Y C 0.022 175.932 175.900 0.018 0.000 1.140 257 Y CA -1.142 56.982 58.100 0.039 0.000 1.272 257 Y CB -0.141 38.332 38.460 0.022 0.000 1.114 257 Y HN 0.033 nan 8.280 nan 0.000 0.525 258 D N 1.044 121.293 120.400 -0.251 0.000 2.358 258 D HA 0.176 4.816 4.640 0.000 0.000 0.244 258 D C 1.233 177.508 176.300 -0.041 0.000 1.163 258 D CA 0.333 54.240 54.000 -0.154 0.000 0.945 258 D CB 1.940 42.569 40.800 -0.285 0.000 1.152 258 D HN 0.227 nan 8.370 nan 0.000 0.451 259 A N 1.336 124.147 122.820 -0.016 0.000 1.940 259 A HA -0.229 4.091 4.320 0.000 0.000 0.219 259 A C 2.128 179.706 177.584 -0.009 0.000 1.176 259 A CA 1.453 53.491 52.037 0.002 0.000 0.631 259 A CB -0.520 18.483 19.000 0.005 0.000 0.814 259 A HN 0.660 nan 8.150 nan 0.000 0.446 260 K N -0.256 120.127 120.400 -0.029 0.000 2.062 260 K HA -0.043 4.277 4.320 0.000 0.000 0.205 260 K C 2.314 178.901 176.600 -0.022 0.000 1.051 260 K CA 1.392 57.664 56.287 -0.025 0.000 0.941 260 K CB -0.150 32.330 32.500 -0.033 0.000 0.719 260 K HN 0.440 nan 8.250 nan 0.000 0.440 261 S N 0.787 116.464 115.700 -0.038 0.000 2.383 261 S HA -0.093 4.377 4.470 0.000 0.000 0.227 261 S C 2.092 176.699 174.600 0.010 0.000 1.026 261 S CA 0.929 59.115 58.200 -0.022 0.000 0.981 261 S CB -0.133 63.040 63.200 -0.045 0.000 0.818 261 S HN 0.026 nan 8.310 nan 0.000 0.472 262 V N 2.044 121.970 119.914 0.019 0.000 2.358 262 V HA -0.179 3.941 4.120 0.000 0.000 0.246 262 V C 2.678 178.793 176.094 0.034 0.000 1.047 262 V CA 1.665 63.990 62.300 0.041 0.000 1.035 262 V CB -1.193 30.660 31.823 0.050 0.000 0.658 262 V HN 0.538 nan 8.190 nan 0.000 0.452 263 A N -0.595 122.239 122.820 0.022 0.000 1.902 263 A HA -0.288 4.032 4.320 0.000 0.000 0.217 263 A C 2.275 179.872 177.584 0.020 0.000 1.181 263 A CA 2.066 54.115 52.037 0.020 0.000 0.623 263 A CB -0.537 18.470 19.000 0.012 0.000 0.818 263 A HN 0.611 nan 8.150 nan 0.000 0.443 264 E N -0.375 119.834 120.200 0.016 0.000 2.110 264 E HA -0.124 4.226 4.350 0.000 0.000 0.193 264 E C 2.141 178.756 176.600 0.026 0.000 0.988 264 E CA 0.932 57.341 56.400 0.016 0.000 0.804 264 E CB -0.200 29.506 29.700 0.010 0.000 0.745 264 E HN 0.580 nan 8.360 nan 0.000 0.458 265 A N 1.109 123.950 122.820 0.035 0.000 1.872 265 A HA -0.158 4.162 4.320 0.000 0.000 0.214 265 A C 1.996 179.610 177.584 0.049 0.000 1.187 265 A CA 1.442 53.508 52.037 0.048 0.000 0.614 265 A CB -0.279 18.760 19.000 0.065 0.000 0.826 265 A HN 0.088 nan 8.150 nan 0.000 0.442 266 K N -0.119 120.309 120.400 0.046 0.000 2.103 266 K HA -0.086 4.234 4.320 0.000 0.000 0.207 266 K C 2.099 178.721 176.600 0.036 0.000 1.048 266 K CA 1.171 57.484 56.287 0.044 0.000 0.930 266 K CB -0.296 32.227 32.500 0.038 0.000 0.716 266 K HN 0.452 nan 8.250 nan 0.000 0.444 267 A N 1.446 124.283 122.820 0.030 0.000 2.015 267 A HA -0.179 4.141 4.320 0.000 0.000 0.219 267 A C 1.720 179.320 177.584 0.026 0.000 1.163 267 A CA 1.125 53.177 52.037 0.025 0.000 0.646 267 A CB -0.277 18.734 19.000 0.019 0.000 0.806 267 A HN 0.437 nan 8.150 nan 0.000 0.448 268 Q N -0.277 119.541 119.800 0.029 0.000 2.360 268 Q HA 0.336 4.676 4.340 0.000 0.000 0.202 268 Q C -0.216 175.805 176.000 0.034 0.000 0.915 268 Q CA -0.232 55.588 55.803 0.028 0.000 0.943 268 Q CB -0.189 28.565 28.738 0.026 0.000 1.064 268 Q HN 0.536 nan 8.270 nan 0.000 0.511 269 L N 3.729 124.977 121.223 0.042 0.000 2.380 269 L HA 0.299 4.639 4.340 0.000 0.000 0.273 269 L C -1.806 175.089 176.870 0.041 0.000 1.138 269 L CA -1.921 52.948 54.840 0.049 0.000 0.832 269 L CB -0.014 42.081 42.059 0.060 0.000 1.124 269 L HN 0.010 nan 8.230 nan 0.000 0.454 270 P HA 0.171 nan 4.420 nan 0.000 0.274 270 P C -0.667 176.655 177.300 0.037 0.000 1.256 270 P CA -0.603 62.519 63.100 0.035 0.000 0.795 270 P CB 0.659 32.380 31.700 0.036 0.000 1.038 271 A N -0.126 122.712 122.820 0.031 0.000 2.520 271 A HA 0.402 4.722 4.320 0.000 0.000 0.235 271 A C 1.403 179.007 177.584 0.033 0.000 1.065 271 A CA 0.856 52.911 52.037 0.030 0.000 0.764 271 A CB -1.414 17.600 19.000 0.023 0.000 1.002 271 A HN 0.939 nan 8.150 nan 0.000 0.502 272 G N 0.904 109.726 108.800 0.036 0.000 2.195 272 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 272 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 272 G C 0.573 175.509 174.900 0.060 0.000 0.984 272 G CA 0.357 45.481 45.100 0.040 0.000 0.633 272 G HN 1.212 nan 8.290 nan 0.000 0.525 273 S N 1.415 117.154 115.700 0.066 0.000 2.558 273 S HA 0.357 4.827 4.470 0.000 0.000 0.288 273 S C 0.778 175.440 174.600 0.103 0.000 1.318 273 S CA -0.220 58.034 58.200 0.090 0.000 1.056 273 S CB 0.526 63.775 63.200 0.082 0.000 0.853 273 S HN 0.488 nan 8.310 nan 0.000 0.505 274 N N 0.824 119.610 118.700 0.145 0.000 2.379 274 N HA 0.349 5.089 4.740 0.000 0.000 0.260 274 N C 0.596 176.171 175.510 0.107 0.000 1.254 274 N CA -0.209 52.924 53.050 0.139 0.000 0.958 274 N CB 0.313 38.932 38.487 0.220 0.000 1.208 274 N HN 0.665 nan 8.380 nan 0.000 0.532 275 G N -0.388 108.433 108.800 0.034 0.000 2.599 275 G HA2 0.438 4.398 3.960 0.000 0.000 0.264 275 G HA3 0.438 4.398 3.960 0.000 0.000 0.264 275 G C 0.006 174.934 174.900 0.048 0.000 1.200 275 G CA -0.487 44.626 45.100 0.021 0.000 0.896 275 G HN 0.351 nan 8.290 nan 0.000 0.536 276 L N 0.140 121.410 121.223 0.077 0.000 2.399 276 L HA 0.485 4.825 4.340 0.000 0.000 0.266 276 L C 0.462 177.408 176.870 0.126 0.000 1.114 276 L CA -0.435 54.497 54.840 0.153 0.000 0.804 276 L CB 1.576 43.713 42.059 0.130 0.000 1.146 276 L HN 0.476 nan 8.230 nan 0.000 0.451 277 M N 2.853 122.600 119.600 0.245 0.000 2.456 277 M HA 0.551 5.032 4.480 0.000 0.000 0.324 277 M C -1.369 175.050 176.300 0.199 0.000 1.124 277 M CA -0.404 55.015 55.300 0.197 0.000 0.959 277 M CB 1.912 34.718 32.600 0.343 0.000 1.692 277 M HN 0.417 nan 8.290 nan 0.000 0.444 278 I N 3.185 123.854 120.570 0.165 0.000 2.362 278 I HA 0.252 4.422 4.170 0.000 0.000 0.289 278 I C -0.817 175.419 176.117 0.199 0.000 0.994 278 I CA -0.715 60.716 61.300 0.218 0.000 1.158 278 I CB 1.543 39.711 38.000 0.281 0.000 1.315 278 I HN 0.615 nan 8.210 nan 0.000 0.451 279 D N 5.796 126.326 120.400 0.217 0.000 2.325 279 D HA 0.070 4.710 4.640 0.000 0.000 0.251 279 D C 0.542 177.017 176.300 0.293 0.000 1.196 279 D CA 0.065 54.183 54.000 0.197 0.000 0.866 279 D CB 0.681 41.617 40.800 0.225 0.000 1.101 279 D HN 0.271 nan 8.370 nan 0.000 0.476 280 Y N 1.762 122.065 120.300 0.006 0.000 2.439 280 Y HA 0.006 4.556 4.550 0.000 0.000 0.292 280 Y C 1.764 177.620 175.900 -0.073 0.000 1.130 280 Y CA 0.073 58.125 58.100 -0.079 0.000 1.254 280 Y CB -0.601 37.798 38.460 -0.101 0.000 1.000 280 Y HN 0.259 nan 8.280 nan 0.000 0.554 281 S N -2.277 113.485 115.700 0.104 0.000 2.590 281 S HA 0.436 4.907 4.470 0.000 0.000 0.282 281 S C -0.306 174.268 174.600 -0.044 0.000 1.136 281 S CA 0.169 58.319 58.200 -0.084 0.000 1.030 281 S CB 0.327 63.326 63.200 -0.335 0.000 1.195 281 S HN 0.533 nan 8.310 nan 0.000 0.506 282 H N -0.972 118.142 119.070 0.073 0.000 1.452 282 H HA -0.212 4.344 4.556 0.000 0.000 0.090 282 H C 1.354 176.729 175.328 0.078 0.000 1.168 282 H CA 1.071 57.161 56.048 0.071 0.000 1.901 282 H CB -1.531 28.273 29.762 0.069 0.000 2.257 282 H HN 0.716 nan 8.280 nan 0.000 0.961 283 G N -0.262 108.681 108.800 0.237 0.000 2.498 283 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 283 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 283 G C 1.118 176.114 174.900 0.160 0.000 1.119 283 G CA 1.166 46.362 45.100 0.159 0.000 0.766 283 G HN 0.515 nan 8.290 nan 0.000 0.552 284 N N 0.280 119.091 118.700 0.186 0.000 2.467 284 N HA 0.031 4.771 4.740 0.000 0.000 0.184 284 N C 1.844 177.428 175.510 0.123 0.000 1.106 284 N CA 0.305 53.488 53.050 0.221 0.000 0.892 284 N CB 0.329 38.974 38.487 0.263 0.000 0.969 284 N HN 0.126 nan 8.380 nan 0.000 0.454 285 S N 0.335 116.075 115.700 0.067 0.000 2.548 285 S HA 0.060 4.530 4.470 0.000 0.000 0.215 285 S C 0.201 174.814 174.600 0.022 0.000 0.976 285 S CA -0.237 57.970 58.200 0.013 0.000 0.908 285 S CB -0.100 63.096 63.200 -0.006 0.000 0.781 285 S HN 0.315 nan 8.310 nan 0.000 0.519 286 N N 1.650 120.384 118.700 0.056 0.000 2.725 286 N HA -0.178 4.563 4.740 0.000 0.000 0.251 286 N C -0.259 175.264 175.510 0.021 0.000 1.031 286 N CA 0.743 53.819 53.050 0.043 0.000 0.720 286 N CB -1.167 37.341 38.487 0.036 0.000 0.930 286 N HN 0.424 nan 8.380 nan 0.000 0.543 287 K N -2.487 117.930 120.400 0.029 0.000 3.209 287 K HA -0.246 4.074 4.320 0.000 0.000 0.289 287 K C -0.770 175.833 176.600 0.006 0.000 1.191 287 K CA 1.262 57.565 56.287 0.026 0.000 0.851 287 K CB -0.871 31.644 32.500 0.026 0.000 1.242 287 K HN 0.517 nan 8.250 nan 0.000 0.480 288 D N -0.221 120.164 120.400 -0.024 0.000 2.479 288 D HA 0.154 4.794 4.640 0.000 0.000 0.246 288 D C 0.695 176.909 176.300 -0.143 0.000 1.336 288 D CA -0.888 53.048 54.000 -0.106 0.000 0.967 288 D CB 0.523 41.231 40.800 -0.153 0.000 1.275 288 D HN 0.007 nan 8.370 nan 0.000 0.577 289 F N 3.208 123.137 119.950 -0.035 0.000 2.250 289 F HA -0.017 4.510 4.527 0.000 0.000 0.301 289 F C 1.575 177.351 175.800 -0.040 0.000 1.077 289 F CA 0.694 58.667 58.000 -0.045 0.000 1.348 289 F CB -0.413 38.563 39.000 -0.041 0.000 1.040 289 F HN 0.194 nan 8.300 nan 0.000 0.509 290 R N 0.694 120.640 120.500 -0.923 0.000 2.293 290 R HA -0.093 4.248 4.340 0.000 0.000 0.219 290 R C 1.294 177.453 176.300 -0.234 0.000 1.091 290 R CA 1.020 56.800 56.100 -0.534 0.000 1.004 290 R CB -0.659 29.302 30.300 -0.566 0.000 0.865 290 R HN 0.359 nan 8.270 nan 0.000 0.469 291 N N 0.667 119.254 118.700 -0.188 0.000 2.463 291 N HA -0.078 4.662 4.740 0.000 0.000 0.181 291 N C 1.280 176.696 175.510 -0.156 0.000 1.078 291 N CA 0.649 53.613 53.050 -0.145 0.000 0.902 291 N CB 0.150 38.570 38.487 -0.112 0.000 0.970 291 N HN 0.384 nan 8.380 nan 0.000 0.451 292 Q N 0.337 120.087 119.800 -0.084 0.000 2.096 292 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 292 Q C -0.717 175.203 176.000 -0.133 0.000 0.982 292 Q CA 1.356 57.126 55.803 -0.054 0.000 0.850 292 Q CB -0.864 27.933 28.738 0.098 0.000 0.901 292 Q HN 0.353 nan 8.270 nan 0.000 0.422 293 P HA -0.135 nan 4.420 nan 0.000 0.220 293 P C 0.598 177.785 177.300 -0.189 0.000 1.148 293 P CA 1.239 64.273 63.100 -0.109 0.000 0.803 293 P CB 0.054 31.718 31.700 -0.060 0.000 0.782 294 K N -0.768 119.509 120.400 -0.205 0.000 2.103 294 K HA -0.023 4.297 4.320 0.000 0.000 0.204 294 K C 1.894 178.290 176.600 -0.340 0.000 1.052 294 K CA 0.963 57.131 56.287 -0.200 0.000 0.945 294 K CB -0.725 31.690 32.500 -0.143 0.000 0.722 294 K HN -0.004 nan 8.250 nan 0.000 0.443 295 V N 2.144 121.698 119.914 -0.600 0.000 2.295 295 V HA -0.278 3.842 4.120 0.000 0.000 0.246 295 V C 2.081 177.629 176.094 -0.910 0.000 1.049 295 V CA 1.971 63.638 62.300 -1.055 0.000 1.024 295 V CB -0.684 30.388 31.823 -1.252 0.000 0.648 295 V HN 0.373 nan 8.190 nan 0.000 0.447 296 N N 0.686 118.813 118.700 -0.955 0.000 2.061 296 N HA -0.217 4.523 4.740 0.000 0.000 0.193 296 N C 1.499 176.852 175.510 -0.262 0.000 1.030 296 N CA 2.044 54.727 53.050 -0.613 0.000 0.856 296 N CB -0.343 38.014 38.487 -0.215 0.000 1.023 296 N HN 0.467 nan 8.380 nan 0.000 0.424 297 D N -0.567 119.712 120.400 -0.202 0.000 2.104 297 D HA -0.118 4.522 4.640 0.000 0.000 0.194 297 D C 2.039 178.299 176.300 -0.066 0.000 0.994 297 D CA 0.927 54.867 54.000 -0.100 0.000 0.830 297 D CB -0.484 40.269 40.800 -0.078 0.000 0.959 297 D HN 0.136 nan 8.370 nan 0.000 0.452 298 V N 0.590 120.464 119.914 -0.067 0.000 2.358 298 V HA -0.180 3.940 4.120 0.000 0.000 0.246 298 V C 2.634 178.750 176.094 0.037 0.000 1.047 298 V CA 0.911 63.231 62.300 0.034 0.000 1.035 298 V CB -0.332 31.612 31.823 0.202 0.000 0.658 298 V HN 0.053 nan 8.190 nan 0.000 0.452 299 V N -1.107 118.796 119.914 -0.020 0.000 2.295 299 V HA -0.288 3.832 4.120 0.000 0.000 0.246 299 V C 2.553 178.672 176.094 0.042 0.000 1.049 299 V CA 2.216 64.539 62.300 0.039 0.000 1.024 299 V CB -0.755 31.105 31.823 0.063 0.000 0.648 299 V HN 0.630 nan 8.190 nan 0.000 0.447 300 C N -0.314 118.997 119.300 0.017 0.000 2.401 300 C HA -0.208 4.252 4.460 0.000 0.000 0.276 300 C C 2.778 177.777 174.990 0.016 0.000 1.233 300 C CA 1.571 60.602 59.018 0.021 0.000 1.753 300 C CB -0.922 26.821 27.740 0.005 0.000 2.029 300 C HN 0.667 nan 8.230 nan 0.000 0.478 301 E N 0.106 120.313 120.200 0.011 0.000 2.077 301 E HA -0.240 4.110 4.350 0.000 0.000 0.193 301 E C 2.235 178.846 176.600 0.019 0.000 0.989 301 E CA 1.183 57.590 56.400 0.012 0.000 0.800 301 E CB -0.102 29.604 29.700 0.011 0.000 0.746 301 E HN 0.677 nan 8.360 nan 0.000 0.452 302 Q N 0.131 119.949 119.800 0.029 0.000 2.061 302 Q HA -0.184 4.157 4.340 0.000 0.000 0.204 302 Q C 2.317 178.334 176.000 0.029 0.000 0.984 302 Q CA 1.632 57.455 55.803 0.032 0.000 0.846 302 Q CB -0.120 28.646 28.738 0.046 0.000 0.902 302 Q HN 0.391 nan 8.270 nan 0.000 0.421 303 I N 0.597 121.186 120.570 0.032 0.000 2.142 303 I HA -0.267 3.903 4.170 0.000 0.000 0.240 303 I C 2.459 178.586 176.117 0.016 0.000 1.078 303 I CA 0.960 62.276 61.300 0.026 0.000 1.343 303 I CB -0.492 37.526 38.000 0.030 0.000 1.046 303 I HN 0.165 nan 8.210 nan 0.000 0.405 304 A N 0.590 123.419 122.820 0.014 0.000 1.986 304 A HA -0.211 4.109 4.320 0.000 0.000 0.220 304 A C 1.889 179.477 177.584 0.008 0.000 1.171 304 A CA 1.776 53.819 52.037 0.009 0.000 0.640 304 A CB -0.686 18.318 19.000 0.006 0.000 0.811 304 A HN 0.481 nan 8.150 nan 0.000 0.451 305 N N -0.993 117.713 118.700 0.010 0.000 2.383 305 N HA 0.142 4.882 4.740 0.000 0.000 0.192 305 N C 1.019 176.535 175.510 0.010 0.000 1.141 305 N CA 0.952 54.008 53.050 0.009 0.000 0.851 305 N CB 0.483 38.975 38.487 0.010 0.000 0.976 305 N HN 0.664 nan 8.380 nan 0.000 0.465 306 G N 1.190 109.996 108.800 0.010 0.000 2.184 306 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 306 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 306 G C -0.002 174.906 174.900 0.013 0.000 0.995 306 G CA -0.278 44.828 45.100 0.010 0.000 0.651 306 G HN 0.337 nan 8.290 nan 0.000 0.511 307 E N 1.447 121.658 120.200 0.017 0.000 2.238 307 E HA 0.344 4.694 4.350 0.000 0.000 0.264 307 E C 1.308 177.920 176.600 0.019 0.000 1.136 307 E CA -0.034 56.379 56.400 0.021 0.000 0.929 307 E CB 0.058 29.776 29.700 0.030 0.000 1.010 307 E HN 0.257 nan 8.360 nan 0.000 0.440 308 N N 3.675 122.385 118.700 0.016 0.000 2.415 308 N HA -0.005 4.735 4.740 0.000 0.000 0.176 308 N C 0.940 176.458 175.510 0.013 0.000 1.042 308 N CA 0.908 53.965 53.050 0.011 0.000 0.902 308 N CB 0.157 38.649 38.487 0.009 0.000 0.986 308 N HN 0.518 nan 8.380 nan 0.000 0.447 309 A N 0.570 123.403 122.820 0.022 0.000 2.119 309 A HA 0.100 4.420 4.320 0.000 0.000 0.217 309 A C 1.004 178.607 177.584 0.031 0.000 1.153 309 A CA 0.231 52.285 52.037 0.028 0.000 0.692 309 A CB -0.251 18.772 19.000 0.039 0.000 0.799 309 A HN 0.151 nan 8.150 nan 0.000 0.458 310 I N 1.387 121.976 120.570 0.031 0.000 2.291 310 I HA 0.091 4.261 4.170 0.000 0.000 0.292 310 I C 1.261 177.381 176.117 0.005 0.000 1.064 310 I CA 0.203 61.526 61.300 0.038 0.000 1.269 310 I CB 1.238 39.273 38.000 0.059 0.000 1.418 310 I HN 0.298 nan 8.210 nan 0.000 0.485 311 T N 0.711 115.248 114.554 -0.029 0.000 3.040 311 T HA 0.394 4.744 4.350 0.000 0.000 0.266 311 T C 0.516 175.146 174.700 -0.117 0.000 1.005 311 T CA -0.181 61.873 62.100 -0.077 0.000 0.906 311 T CB 0.579 69.375 68.868 -0.120 0.000 1.082 311 T HN 0.601 nan 8.240 nan 0.000 0.531 312 G N 0.768 109.512 108.800 -0.094 0.000 2.684 312 G HA2 0.644 4.604 3.960 0.000 0.000 0.290 312 G HA3 0.644 4.604 3.960 0.000 0.000 0.290 312 G C -1.531 173.336 174.900 -0.054 0.000 1.425 312 G CA -0.268 44.765 45.100 -0.112 0.000 0.822 312 G HN 0.978 nan 8.290 nan 0.000 0.482 313 V N -2.407 117.437 119.914 -0.116 0.000 3.147 313 V HA 0.911 5.031 4.120 0.000 0.000 0.306 313 V C -0.799 175.136 176.094 -0.265 0.000 1.209 313 V CA -1.051 61.131 62.300 -0.196 0.000 1.023 313 V CB 1.852 33.450 31.823 -0.375 0.000 1.059 313 V HN 1.153 nan 8.190 nan 0.000 0.435 314 M N 3.475 122.892 119.600 -0.306 0.000 2.457 314 M HA 0.808 5.289 4.480 0.000 0.000 0.300 314 M C -2.198 173.922 176.300 -0.300 0.000 1.141 314 M CA -0.652 54.515 55.300 -0.221 0.000 0.901 314 M CB 2.167 34.743 32.600 -0.040 0.000 1.687 314 M HN 0.813 nan 8.290 nan 0.000 0.449 315 I N 2.818 123.263 120.570 -0.209 0.000 2.571 315 I HA 0.303 4.473 4.170 0.000 0.000 0.289 315 I C -0.994 175.072 176.117 -0.086 0.000 1.115 315 I CA -0.589 60.618 61.300 -0.155 0.000 1.045 315 I CB 2.393 40.294 38.000 -0.164 0.000 1.238 315 I HN 0.686 nan 8.210 nan 0.000 0.424 316 E N 4.140 124.295 120.200 -0.075 0.000 2.046 316 E HA 0.341 4.691 4.350 0.000 0.000 0.279 316 E C -0.767 175.794 176.600 -0.065 0.000 0.989 316 E CA -0.186 56.153 56.400 -0.102 0.000 0.798 316 E CB 1.588 31.196 29.700 -0.153 0.000 1.086 316 E HN 0.464 nan 8.360 nan 0.000 0.399 317 S N 3.813 119.476 115.700 -0.062 0.000 2.521 317 S HA 0.465 4.935 4.470 0.000 0.000 0.295 317 S C -0.800 173.747 174.600 -0.088 0.000 1.098 317 S CA -0.752 57.463 58.200 0.025 0.000 0.999 317 S CB 1.166 64.490 63.200 0.208 0.000 1.034 317 S HN 0.458 nan 8.310 nan 0.000 0.483 318 N N 2.443 121.151 118.700 0.013 0.000 3.038 318 N HA 0.500 5.240 4.740 0.000 0.000 0.307 318 N C 1.133 176.812 175.510 0.282 0.000 1.441 318 N CA -0.704 52.323 53.050 -0.038 0.000 0.772 318 N CB 1.149 39.561 38.487 -0.124 0.000 1.651 318 N HN 0.624 nan 8.380 nan 0.000 0.593 319 I N 0.395 121.106 120.570 0.235 0.000 2.179 319 I HA -0.171 3.999 4.170 0.000 0.000 0.242 319 I C 0.294 176.519 176.117 0.181 0.000 1.088 319 I CA 1.056 62.504 61.300 0.247 0.000 1.357 319 I CB -0.090 37.954 38.000 0.074 0.000 1.051 319 I HN 0.320 nan 8.210 nan 0.000 0.409 320 N N 0.723 119.462 118.700 0.065 0.000 2.362 320 N HA 0.214 4.954 4.740 0.000 0.000 0.299 320 N C -0.748 174.723 175.510 -0.065 0.000 1.170 320 N CA -0.519 52.549 53.050 0.029 0.000 0.825 320 N CB 1.362 39.862 38.487 0.022 0.000 1.299 320 N HN 0.179 nan 8.380 nan 0.000 0.502 321 E N -0.207 119.922 120.200 -0.119 0.000 2.342 321 E HA 0.521 4.871 4.350 0.000 0.000 0.257 321 E C 0.579 176.894 176.600 -0.475 0.000 1.150 321 E CA -0.585 55.596 56.400 -0.365 0.000 0.926 321 E CB 0.488 29.996 29.700 -0.321 0.000 1.074 321 E HN 0.651 nan 8.360 nan 0.000 0.449 322 G N 1.132 109.378 108.800 -0.924 0.000 2.632 322 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 322 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 322 G C -0.732 173.998 174.900 -0.284 0.000 1.341 322 G CA -0.044 44.724 45.100 -0.553 0.000 0.880 322 G HN 1.177 nan 8.290 nan 0.000 0.566 323 N N -0.782 117.842 118.700 -0.127 0.000 3.316 323 N HA 0.674 5.414 4.740 0.000 0.000 0.300 323 N C -0.656 174.819 175.510 -0.060 0.000 1.567 323 N CA 0.057 53.056 53.050 -0.085 0.000 0.821 323 N CB 0.978 39.434 38.487 -0.052 0.000 1.748 323 N HN 1.492 nan 8.380 nan 0.000 0.603 324 Q N -1.607 118.152 119.800 -0.069 0.000 2.482 324 Q HA 0.645 4.985 4.340 0.000 0.000 0.286 324 Q C -0.616 175.334 176.000 -0.083 0.000 1.007 324 Q CA -1.344 54.419 55.803 -0.067 0.000 0.801 324 Q CB 1.458 30.149 28.738 -0.079 0.000 1.455 324 Q HN 0.725 nan 8.270 nan 0.000 0.398 325 G N 0.691 109.449 108.800 -0.069 0.000 2.599 325 G HA2 0.506 4.466 3.960 0.000 0.000 0.264 325 G HA3 0.506 4.466 3.960 0.000 0.000 0.264 325 G C -0.619 174.207 174.900 -0.123 0.000 1.200 325 G CA -0.862 44.191 45.100 -0.079 0.000 0.896 325 G HN 0.519 nan 8.290 nan 0.000 0.536 326 I N 2.266 122.755 120.570 -0.134 0.000 2.312 326 I HA 0.258 4.429 4.170 0.000 0.000 0.290 326 I C -1.451 174.594 176.117 -0.119 0.000 1.008 326 I CA -1.255 59.937 61.300 -0.180 0.000 1.226 326 I CB 1.551 39.418 38.000 -0.221 0.000 1.371 326 I HN 0.363 nan 8.210 nan 0.000 0.468 333 G N 0.455 109.229 108.800 -0.043 0.000 3.678 333 G HA2 0.472 4.432 3.960 0.000 0.000 0.287 333 G HA3 0.472 4.432 3.960 0.000 0.000 0.287 333 G C -0.106 174.772 174.900 -0.037 0.000 1.280 333 G CA 0.020 45.101 45.100 -0.032 0.000 1.118 333 G HN 0.179 nan 8.290 nan 0.000 0.563 334 L N 0.523 121.723 121.223 -0.037 0.000 2.357 334 L HA 0.403 4.743 4.340 0.000 0.000 0.273 334 L C 0.513 177.391 176.870 0.013 0.000 1.080 334 L CA -0.906 53.908 54.840 -0.044 0.000 0.803 334 L CB 1.404 43.419 42.059 -0.074 0.000 1.174 334 L HN 0.143 nan 8.230 nan 0.000 0.443 335 K N 2.090 122.498 120.400 0.013 0.000 2.270 335 K HA 0.108 4.428 4.320 0.000 0.000 0.276 335 K C -0.746 175.914 176.600 0.100 0.000 1.023 335 K CA -0.427 55.895 56.287 0.058 0.000 0.955 335 K CB 0.364 32.886 32.500 0.036 0.000 0.975 335 K HN 0.330 nan 8.250 nan 0.000 0.471 336 Y N 1.024 121.334 120.300 0.015 0.000 2.526 336 Y HA 0.115 4.665 4.550 0.000 0.000 0.330 336 Y C 1.215 177.127 175.900 0.019 0.000 1.156 336 Y CA 1.386 59.496 58.100 0.017 0.000 1.419 336 Y CB 0.344 38.805 38.460 0.002 0.000 1.250 336 Y HN 0.946 nan 8.280 nan 0.000 0.540 337 G N 3.650 112.068 108.800 -0.636 0.000 2.160 337 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 337 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 337 G C -0.894 173.897 174.900 -0.182 0.000 1.008 337 G CA 0.197 44.984 45.100 -0.521 0.000 0.724 337 G HN 0.760 nan 8.290 nan 0.000 0.514 338 V N 0.655 120.514 119.914 -0.093 0.000 2.448 338 V HA 0.678 4.798 4.120 0.000 0.000 0.295 338 V C 0.960 177.054 176.094 0.000 0.000 1.025 338 V CA -0.143 62.125 62.300 -0.053 0.000 0.859 338 V CB 1.667 33.464 31.823 -0.045 0.000 0.988 338 V HN 0.646 nan 8.190 nan 0.000 0.431 339 S N 4.154 119.833 115.700 -0.035 0.000 2.558 339 S HA 0.123 4.593 4.470 0.000 0.000 0.291 339 S C 0.926 175.480 174.600 -0.078 0.000 1.306 339 S CA 0.045 58.239 58.200 -0.009 0.000 1.056 339 S CB 0.145 63.317 63.200 -0.047 0.000 0.836 339 S HN 0.704 nan 8.310 nan 0.000 0.504 340 I N 2.003 122.486 120.570 -0.146 0.000 3.928 340 I HA 0.247 4.418 4.170 0.000 0.000 0.335 340 I C 0.824 176.906 176.117 -0.058 0.000 1.325 340 I CA -0.326 60.833 61.300 -0.234 0.000 1.107 340 I CB -0.335 37.322 38.000 -0.573 0.000 1.014 340 I HN 0.636 nan 8.210 nan 0.000 0.400 341 T N -2.481 112.102 114.554 0.049 0.000 1.744 341 T HA 0.309 4.659 4.350 0.000 0.000 0.186 341 T C 0.170 174.908 174.700 0.063 0.000 0.723 341 T CA -0.367 61.800 62.100 0.111 0.000 1.264 341 T CB -0.244 68.743 68.868 0.198 0.000 3.334 341 T HN -0.016 nan 8.240 nan 0.000 0.421 342 D N 1.868 122.311 120.400 0.072 0.000 2.382 342 D HA 0.513 5.153 4.640 0.000 0.000 0.240 342 D C 0.091 176.382 176.300 -0.014 0.000 1.146 342 D CA -0.027 53.997 54.000 0.040 0.000 0.897 342 D CB 0.741 41.563 40.800 0.037 0.000 1.197 342 D HN 0.786 nan 8.370 nan 0.000 0.432 343 A N 1.167 123.984 122.820 -0.005 0.000 2.440 343 A HA 0.331 4.651 4.320 0.000 0.000 0.251 343 A C -0.079 177.431 177.584 -0.123 0.000 1.089 343 A CA -0.263 51.732 52.037 -0.071 0.000 0.779 343 A CB 0.144 19.212 19.000 0.113 0.000 1.022 343 A HN 0.612 nan 8.150 nan 0.000 0.492 344 C N 2.051 121.165 119.300 -0.310 0.000 2.529 344 C HA 0.620 5.080 4.460 0.000 0.000 0.329 344 C C 0.564 175.317 174.990 -0.394 0.000 1.194 344 C CA -0.684 58.190 59.018 -0.239 0.000 1.779 344 C CB 0.726 28.355 27.740 -0.185 0.000 2.322 344 C HN 0.839 nan 8.230 nan 0.000 0.500 345 I N 1.323 121.846 120.570 -0.079 0.000 2.696 345 I HA 0.553 4.723 4.170 0.000 0.000 0.284 345 I C 0.808 176.903 176.117 -0.037 0.000 1.129 345 I CA 0.233 61.539 61.300 0.010 0.000 1.410 345 I CB -0.018 38.064 38.000 0.136 0.000 1.399 345 I HN 0.726 nan 8.210 nan 0.000 0.579 346 G N 3.763 112.557 108.800 -0.010 0.000 2.651 346 G HA2 -0.035 3.925 3.960 0.000 0.000 0.260 346 G HA3 -0.035 3.925 3.960 0.000 0.000 0.260 346 G C 0.296 175.274 174.900 0.130 0.000 1.216 346 G CA -0.564 44.573 45.100 0.062 0.000 0.913 346 G HN 1.073 nan 8.290 nan 0.000 0.535 347 W N 0.173 121.510 121.300 0.062 0.000 2.335 347 W HA -0.140 4.520 4.660 0.000 0.000 0.311 347 W C 1.956 178.491 176.519 0.026 0.000 1.213 347 W CA 1.866 59.243 57.345 0.055 0.000 1.274 347 W CB 0.072 29.549 29.460 0.027 0.000 1.148 347 W HN 0.670 nan 8.180 nan 0.000 0.498 348 E N -0.295 119.830 120.200 -0.126 0.000 2.072 348 E HA -0.217 4.133 4.350 0.000 0.000 0.191 348 E C 2.229 178.689 176.600 -0.233 0.000 0.985 348 E CA 2.510 58.784 56.400 -0.209 0.000 0.801 348 E CB -1.168 28.527 29.700 -0.009 0.000 0.750 348 E HN 0.240 nan 8.360 nan 0.000 0.452 349 T N -0.878 113.603 114.554 -0.123 0.000 2.833 349 T HA -0.165 4.185 4.350 0.000 0.000 0.269 349 T C 1.864 176.459 174.700 -0.175 0.000 1.054 349 T CA 1.880 63.918 62.100 -0.102 0.000 1.135 349 T CB -0.559 68.305 68.868 -0.007 0.000 0.869 349 T HN 0.116 nan 8.240 nan 0.000 0.466 350 T N 1.331 115.722 114.554 -0.272 0.000 2.746 350 T HA -0.073 4.277 4.350 0.000 0.000 0.267 350 T C 1.781 176.197 174.700 -0.473 0.000 1.039 350 T CA 1.653 63.551 62.100 -0.337 0.000 1.142 350 T CB -0.379 68.269 68.868 -0.367 0.000 0.866 350 T HN 0.618 nan 8.240 nan 0.000 0.444 351 E N 0.655 120.422 120.200 -0.721 0.000 2.077 351 E HA -0.200 4.150 4.350 0.000 0.000 0.193 351 E C 1.975 178.412 176.600 -0.272 0.000 0.989 351 E CA 1.374 57.441 56.400 -0.555 0.000 0.800 351 E CB -0.112 29.243 29.700 -0.574 0.000 0.746 351 E HN 0.522 nan 8.360 nan 0.000 0.452 352 D N -0.682 119.589 120.400 -0.216 0.000 2.092 352 D HA -0.172 4.469 4.640 0.000 0.000 0.193 352 D C 1.976 178.220 176.300 -0.093 0.000 0.994 352 D CA 1.690 55.617 54.000 -0.122 0.000 0.828 352 D CB 0.057 40.802 40.800 -0.092 0.000 0.963 352 D HN 0.044 nan 8.370 nan 0.000 0.450 353 V N 0.400 120.259 119.914 -0.092 0.000 2.287 353 V HA -0.253 3.867 4.120 0.000 0.000 0.248 353 V C 2.551 178.625 176.094 -0.033 0.000 1.053 353 V CA 1.527 63.806 62.300 -0.036 0.000 1.027 353 V CB -0.497 31.328 31.823 0.003 0.000 0.646 353 V HN 0.361 nan 8.190 nan 0.000 0.447 354 L N -0.903 120.269 121.223 -0.084 0.000 2.093 354 L HA -0.127 4.213 4.340 0.000 0.000 0.208 354 L C 2.737 179.576 176.870 -0.052 0.000 1.085 354 L CA 1.431 56.229 54.840 -0.070 0.000 0.755 354 L CB -0.562 41.434 42.059 -0.104 0.000 0.904 354 L HN 0.241 nan 8.230 nan 0.000 0.435 355 R N -0.028 120.433 120.500 -0.065 0.000 2.092 355 R HA -0.152 4.189 4.340 0.000 0.000 0.231 355 R C 2.296 178.579 176.300 -0.029 0.000 1.119 355 R CA 1.009 57.082 56.100 -0.045 0.000 0.970 355 R CB -0.167 30.103 30.300 -0.050 0.000 0.864 355 R HN 0.276 nan 8.270 nan 0.000 0.440 356 K N 0.981 121.364 120.400 -0.028 0.000 2.026 356 K HA -0.099 4.221 4.320 0.000 0.000 0.208 356 K C 2.122 178.720 176.600 -0.004 0.000 1.048 356 K CA 1.001 57.278 56.287 -0.017 0.000 0.929 356 K CB -0.101 32.388 32.500 -0.018 0.000 0.713 356 K HN 0.139 nan 8.250 nan 0.000 0.439 357 L N 0.405 121.632 121.223 0.007 0.000 2.046 357 L HA -0.206 4.135 4.340 0.000 0.000 0.208 357 L C 2.381 179.253 176.870 0.003 0.000 1.077 357 L CA 1.463 56.315 54.840 0.020 0.000 0.747 357 L CB -0.457 41.618 42.059 0.026 0.000 0.896 357 L HN 0.262 nan 8.230 nan 0.000 0.432 358 A N -0.189 122.626 122.820 -0.008 0.000 1.883 358 A HA -0.259 4.061 4.320 0.000 0.000 0.217 358 A C 2.467 180.047 177.584 -0.008 0.000 1.186 358 A CA 1.911 53.941 52.037 -0.011 0.000 0.624 358 A CB -0.885 18.106 19.000 -0.016 0.000 0.822 358 A HN 0.550 nan 8.150 nan 0.000 0.444 359 A N -0.122 122.693 122.820 -0.008 0.000 1.892 359 A HA 0.017 4.337 4.320 0.000 0.000 0.218 359 A C 2.548 180.130 177.584 -0.003 0.000 1.188 359 A CA 2.693 54.727 52.037 -0.006 0.000 0.631 359 A CB -1.182 17.813 19.000 -0.008 0.000 0.822 359 A HN 1.206 nan 8.150 nan 0.000 0.447 360 A N -0.799 122.022 122.820 0.001 0.000 1.877 360 A HA -0.007 4.313 4.320 0.000 0.000 0.216 360 A C 2.245 179.831 177.584 0.004 0.000 1.186 360 A CA 1.816 53.856 52.037 0.005 0.000 0.620 360 A CB -1.046 17.962 19.000 0.013 0.000 0.822 360 A HN 0.454 nan 8.150 nan 0.000 0.443 361 V N 0.286 120.201 119.914 0.002 0.000 2.324 361 V HA -0.328 3.792 4.120 0.000 0.000 0.250 361 V C 2.681 178.773 176.094 -0.003 0.000 1.060 361 V CA 2.389 64.688 62.300 -0.002 0.000 1.042 361 V CB -0.861 30.957 31.823 -0.007 0.000 0.650 361 V HN 0.543 nan 8.190 nan 0.000 0.450 362 R N -0.369 120.128 120.500 -0.004 0.000 2.083 362 R HA -0.244 4.097 4.340 0.000 0.000 0.237 362 R C 2.399 178.698 176.300 -0.002 0.000 1.137 362 R CA 1.870 57.968 56.100 -0.004 0.000 0.951 362 R CB -0.430 29.868 30.300 -0.004 0.000 0.851 362 R HN 0.462 nan 8.270 nan 0.000 0.434 363 Q N 1.191 120.990 119.800 -0.001 0.000 2.124 363 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 363 Q C 1.999 178.000 176.000 0.001 0.000 0.977 363 Q CA 1.642 57.445 55.803 0.000 0.000 0.850 363 Q CB -0.174 28.565 28.738 0.001 0.000 0.901 363 Q HN 0.172 nan 8.270 nan 0.000 0.429 364 R N -0.391 120.111 120.500 0.002 0.000 2.091 364 R HA -0.120 4.220 4.340 0.000 0.000 0.238 364 R C 2.208 178.508 176.300 0.001 0.000 1.136 364 R CA 1.597 57.699 56.100 0.003 0.000 0.959 364 R CB -0.066 30.236 30.300 0.004 0.000 0.856 364 R HN 0.233 nan 8.270 nan 0.000 0.437 365 R N 0.093 120.593 120.500 -0.001 0.000 2.091 365 R HA -0.126 4.214 4.340 0.000 0.000 0.238 365 R C 2.112 178.412 176.300 -0.000 0.000 1.136 365 R CA 1.373 57.472 56.100 -0.001 0.000 0.959 365 R CB -0.220 30.078 30.300 -0.003 0.000 0.856 365 R HN 0.310 nan 8.270 nan 0.000 0.437 366 E N 0.531 120.731 120.200 -0.000 0.000 2.051 366 E HA -0.135 4.215 4.350 0.000 0.000 0.192 366 E C 2.226 178.827 176.600 0.001 0.000 0.991 366 E CA 1.009 57.409 56.400 0.000 0.000 0.799 366 E CB -0.369 29.331 29.700 0.000 0.000 0.748 366 E HN 0.112 nan 8.360 nan 0.000 0.449 367 V N 2.626 122.541 119.914 0.002 0.000 2.332 367 V HA -0.249 3.871 4.120 0.000 0.000 0.248 367 V C 1.865 177.960 176.094 0.003 0.000 1.055 367 V CA 1.755 64.057 62.300 0.003 0.000 1.038 367 V CB -0.534 31.292 31.823 0.004 0.000 0.651 367 V HN 0.207 nan 8.190 nan 0.000 0.450 368 N N -0.249 118.452 118.700 0.002 0.000 2.396 368 N HA -0.041 4.699 4.740 0.000 0.000 0.180 368 N C 0.950 176.461 175.510 0.002 0.000 1.028 368 N CA 0.579 53.631 53.050 0.002 0.000 0.893 368 N CB -0.118 38.370 38.487 0.002 0.000 0.967 368 N HN 0.578 nan 8.380 nan 0.000 0.440 369 K N 0.000 120.401 120.400 0.002 0.000 2.780 369 K HA 0.000 4.320 4.320 0.000 0.000 0.191 369 K CA 0.000 56.288 56.287 0.001 0.000 0.838 369 K CB 0.000 32.501 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543