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 1oab_1_B DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIXXXXXX XXKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.078 176.094 -0.027 0.000 1.182 23 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 23 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 24 R N 0.294 120.774 120.500 -0.033 0.000 2.543 24 R HA 0.414 4.754 4.340 -0.000 0.000 0.323 24 R C -0.264 175.989 176.300 -0.078 0.000 1.002 24 R CA -0.133 55.939 56.100 -0.047 0.000 1.106 24 R CB 0.858 31.137 30.300 -0.035 0.000 1.280 24 R HN 0.255 nan 8.270 nan 0.000 0.549 25 I N 1.873 122.384 120.570 -0.099 0.000 2.315 25 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 25 I C 1.176 177.179 176.117 -0.190 0.000 1.006 25 I CA -0.370 60.815 61.300 -0.193 0.000 1.265 25 I CB 1.352 39.191 38.000 -0.268 0.000 1.387 25 I HN -0.054 nan 8.210 nan 0.000 0.475 26 L N 5.289 126.393 121.223 -0.198 0.000 2.095 26 L HA 0.269 4.609 4.340 -0.000 0.000 0.204 26 L C 1.164 177.931 176.870 -0.172 0.000 1.080 26 L CA 0.866 55.617 54.840 -0.148 0.000 0.759 26 L CB -0.818 41.172 42.059 -0.115 0.000 0.914 26 L HN 0.844 nan 8.230 nan 0.000 0.439 27 G N -3.337 105.291 108.800 -0.286 0.000 2.342 27 G HA2 0.356 4.316 3.960 -0.000 0.000 0.297 27 G HA3 0.356 4.316 3.960 -0.000 0.000 0.297 27 G C -2.098 172.527 174.900 -0.458 0.000 1.313 27 G CA -0.614 44.314 45.100 -0.286 0.000 0.830 27 G HN -0.175 nan 8.290 nan 0.000 0.506 28 Y N 0.226 120.522 120.300 -0.006 0.000 2.425 28 Y HA 0.592 5.142 4.550 -0.000 0.000 0.344 28 Y C -0.506 175.395 175.900 0.001 0.000 0.969 28 Y CA -0.852 57.245 58.100 -0.004 0.000 1.052 28 Y CB 2.569 41.028 38.460 -0.001 0.000 1.215 28 Y HN 0.304 nan 8.280 nan 0.000 0.451 29 D N 3.724 124.218 120.400 0.157 0.000 2.350 29 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 29 D C -2.414 173.938 176.300 0.087 0.000 1.036 29 D CA -1.331 52.724 54.000 0.092 0.000 0.848 29 D CB 1.902 42.736 40.800 0.058 0.000 1.307 29 D HN 0.318 nan 8.370 nan 0.000 0.469 30 P HA 0.209 nan 4.420 nan 0.000 0.271 30 P C -0.818 176.511 177.300 0.048 0.000 1.218 30 P CA -0.544 62.586 63.100 0.050 0.000 0.780 30 P CB 0.825 32.547 31.700 0.037 0.000 0.901 31 L N 2.178 123.433 121.223 0.053 0.000 2.356 31 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 31 L C -0.171 176.749 176.870 0.083 0.000 0.996 31 L CA -0.937 53.943 54.840 0.067 0.000 0.822 31 L CB 1.405 43.517 42.059 0.087 0.000 1.256 31 L HN 0.586 nan 8.230 nan 0.000 0.413 32 A N 3.252 126.125 122.820 0.090 0.000 2.531 32 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 32 A C 0.502 178.193 177.584 0.178 0.000 1.062 32 A CA 0.483 52.582 52.037 0.103 0.000 0.760 32 A CB -0.277 18.786 19.000 0.104 0.000 0.995 32 A HN 0.968 nan 8.150 nan 0.000 0.501 33 S N 2.472 118.204 115.700 0.052 0.000 2.603 33 S HA 0.383 4.853 4.470 -0.000 0.000 0.268 33 S C -1.884 172.605 174.600 -0.185 0.000 1.317 33 S CA -0.821 57.346 58.200 -0.055 0.000 1.012 33 S CB 0.664 63.773 63.200 -0.151 0.000 0.926 33 S HN 0.449 nan 8.310 nan 0.000 0.539 34 P HA -0.096 nan 4.420 nan 0.000 0.216 34 P C 1.612 178.750 177.300 -0.271 0.000 1.153 34 P CA 2.068 64.686 63.100 -0.803 0.000 0.858 34 P CB -0.302 30.914 31.700 -0.806 0.000 0.789 35 A N -0.841 121.858 122.820 -0.201 0.000 1.940 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 35 A C 2.176 179.703 177.584 -0.095 0.000 1.176 35 A CA 1.559 53.528 52.037 -0.112 0.000 0.631 35 A CB -1.656 17.280 19.000 -0.106 0.000 0.814 35 A HN 0.167 nan 8.150 nan 0.000 0.446 36 L N -1.038 120.115 121.223 -0.116 0.000 2.056 36 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 36 L C 2.262 179.130 176.870 -0.003 0.000 1.078 36 L CA 1.857 56.660 54.840 -0.062 0.000 0.749 36 L CB -0.452 41.575 42.059 -0.054 0.000 0.901 36 L HN 0.354 nan 8.230 nan 0.000 0.433 37 L N -0.784 120.461 121.223 0.037 0.000 2.093 37 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 37 L C 2.485 179.392 176.870 0.061 0.000 1.085 37 L CA 1.613 56.505 54.840 0.088 0.000 0.755 37 L CB -0.513 41.682 42.059 0.226 0.000 0.904 37 L HN 0.390 nan 8.230 nan 0.000 0.435 38 Q N -1.471 118.351 119.800 0.038 0.000 2.170 38 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 38 Q C 2.113 178.130 176.000 0.027 0.000 0.976 38 Q CA 1.633 57.456 55.803 0.033 0.000 0.858 38 Q CB -0.073 28.676 28.738 0.019 0.000 0.907 38 Q HN 0.443 nan 8.270 nan 0.000 0.433 39 V N 0.282 120.206 119.914 0.016 0.000 2.725 39 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 39 V C 1.894 177.999 176.094 0.018 0.000 1.058 39 V CA 1.232 63.541 62.300 0.015 0.000 1.080 39 V CB -0.133 31.694 31.823 0.006 0.000 0.713 39 V HN 0.311 nan 8.190 nan 0.000 0.465 40 Q N -0.281 119.530 119.800 0.020 0.000 2.172 40 Q HA 0.078 4.418 4.340 -0.000 0.000 0.200 40 Q C 0.498 176.513 176.000 0.025 0.000 0.964 40 Q CA 1.034 56.849 55.803 0.021 0.000 0.855 40 Q CB 0.208 28.959 28.738 0.022 0.000 0.918 40 Q HN 0.524 nan 8.270 nan 0.000 0.444 41 I N 1.785 122.375 120.570 0.033 0.000 2.750 41 I HA 0.265 4.435 4.170 -0.000 0.000 0.279 41 I C -2.437 173.705 176.117 0.042 0.000 1.206 41 I CA -2.176 59.146 61.300 0.036 0.000 1.101 41 I CB 1.130 39.153 38.000 0.039 0.000 1.431 41 I HN -0.143 nan 8.210 nan 0.000 0.551 42 P HA 0.178 nan 4.420 nan 0.000 0.271 42 P C -0.136 177.190 177.300 0.044 0.000 1.218 42 P CA -0.197 62.926 63.100 0.038 0.000 0.780 42 P CB 0.874 32.592 31.700 0.030 0.000 0.901 43 A N 2.148 124.997 122.820 0.048 0.000 2.388 43 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 43 A C 0.761 178.368 177.584 0.039 0.000 1.095 43 A CA -0.094 51.973 52.037 0.050 0.000 0.791 43 A CB -0.513 18.520 19.000 0.055 0.000 1.029 43 A HN 0.644 nan 8.150 nan 0.000 0.489 44 T N 0.176 114.751 114.554 0.036 0.000 2.788 44 T HA 0.353 4.703 4.350 -0.000 0.000 0.287 44 T C -1.843 172.872 174.700 0.025 0.000 1.007 44 T CA -1.063 61.054 62.100 0.027 0.000 1.005 44 T CB 0.410 69.293 68.868 0.024 0.000 1.012 44 T HN 0.330 nan 8.240 nan 0.000 0.530 45 P HA -0.063 nan 4.420 nan 0.000 0.216 45 P C 1.592 178.903 177.300 0.017 0.000 1.150 45 P CA 1.157 64.269 63.100 0.019 0.000 0.843 45 P CB -0.227 31.483 31.700 0.016 0.000 0.787 46 T N -1.305 113.259 114.554 0.016 0.000 2.821 46 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 46 T C 1.979 176.687 174.700 0.013 0.000 1.046 46 T CA 1.514 63.621 62.100 0.013 0.000 1.139 46 T CB -0.824 68.050 68.868 0.010 0.000 0.871 46 T HN 0.085 nan 8.240 nan 0.000 0.454 47 S N 1.295 117.006 115.700 0.019 0.000 2.353 47 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 47 S C 1.952 176.563 174.600 0.019 0.000 1.035 47 S CA 0.847 59.059 58.200 0.021 0.000 1.025 47 S CB -0.425 62.796 63.200 0.035 0.000 0.902 47 S HN 0.170 nan 8.310 nan 0.000 0.440 48 L N 1.599 122.837 121.223 0.025 0.000 2.046 48 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 48 L C 2.518 179.402 176.870 0.023 0.000 1.077 48 L CA 1.699 56.556 54.840 0.028 0.000 0.747 48 L CB -1.478 40.601 42.059 0.032 0.000 0.896 48 L HN 0.247 nan 8.230 nan 0.000 0.432 49 E N -0.533 119.679 120.200 0.019 0.000 2.085 49 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 49 E C 2.100 178.707 176.600 0.011 0.000 0.994 49 E CA 1.947 58.356 56.400 0.016 0.000 0.801 49 E CB -0.243 29.464 29.700 0.013 0.000 0.743 49 E HN 0.393 nan 8.360 nan 0.000 0.453 50 T N 0.258 114.815 114.554 0.005 0.000 2.684 50 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 50 T C 1.793 176.488 174.700 -0.008 0.000 1.036 50 T CA 1.769 63.867 62.100 -0.004 0.000 1.148 50 T CB -0.586 68.276 68.868 -0.009 0.000 0.863 50 T HN 0.365 nan 8.240 nan 0.000 0.436 51 A N 1.724 124.539 122.820 -0.009 0.000 1.902 51 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 51 A C 2.240 179.832 177.584 0.013 0.000 1.181 51 A CA 1.705 53.732 52.037 -0.016 0.000 0.623 51 A CB -0.436 18.556 19.000 -0.014 0.000 0.818 51 A HN 0.500 nan 8.150 nan 0.000 0.443 52 K N -0.793 119.623 120.400 0.027 0.000 2.057 52 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 52 K C 2.360 178.978 176.600 0.030 0.000 1.050 52 K CA 1.386 57.697 56.287 0.040 0.000 0.935 52 K CB -0.190 32.334 32.500 0.039 0.000 0.715 52 K HN 0.502 nan 8.250 nan 0.000 0.439 53 R N 0.936 121.446 120.500 0.017 0.000 2.081 53 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 53 R C 2.302 178.606 176.300 0.006 0.000 1.131 53 R CA 1.723 57.829 56.100 0.010 0.000 0.960 53 R CB -0.513 29.790 30.300 0.004 0.000 0.856 53 R HN 0.287 nan 8.270 nan 0.000 0.436 54 G N 0.696 109.499 108.800 0.004 0.000 2.440 54 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 54 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 54 G C 1.417 176.332 174.900 0.024 0.000 1.154 54 G CA 0.704 45.806 45.100 0.003 0.000 0.767 54 G HN 0.335 nan 8.290 nan 0.000 0.552 55 R N -0.007 120.520 120.500 0.046 0.000 2.073 55 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 55 R C 2.835 179.151 176.300 0.026 0.000 1.134 55 R CA 1.318 57.465 56.100 0.077 0.000 0.952 55 R CB -0.312 30.062 30.300 0.123 0.000 0.850 55 R HN 0.270 nan 8.270 nan 0.000 0.433 56 R N 0.697 121.207 120.500 0.016 0.000 2.081 56 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 56 R C 2.166 178.449 176.300 -0.029 0.000 1.131 56 R CA 1.436 57.531 56.100 -0.008 0.000 0.960 56 R CB -0.178 30.125 30.300 0.004 0.000 0.856 56 R HN 0.402 nan 8.270 nan 0.000 0.436 57 E N 0.546 120.733 120.200 -0.021 0.000 2.106 57 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 57 E C 2.078 178.645 176.600 -0.054 0.000 0.984 57 E CA 0.990 57.370 56.400 -0.034 0.000 0.806 57 E CB -0.064 29.619 29.700 -0.028 0.000 0.750 57 E HN 0.343 nan 8.360 nan 0.000 0.458 58 A N 1.383 124.177 122.820 -0.044 0.000 1.877 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 58 A C 2.184 179.705 177.584 -0.105 0.000 1.186 58 A CA 1.093 53.094 52.037 -0.060 0.000 0.620 58 A CB -0.621 18.394 19.000 0.026 0.000 0.822 58 A HN 0.126 nan 8.150 nan 0.000 0.443 59 I N -0.051 120.438 120.570 -0.134 0.000 2.163 59 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 59 I C 1.907 177.928 176.117 -0.160 0.000 1.085 59 I CA 1.675 62.816 61.300 -0.265 0.000 1.347 59 I CB -0.495 37.262 38.000 -0.406 0.000 1.044 59 I HN 0.236 nan 8.210 nan 0.000 0.408 60 D N 0.809 121.147 120.400 -0.103 0.000 2.144 60 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 60 D C 2.222 178.482 176.300 -0.066 0.000 0.984 60 D CA 1.282 55.244 54.000 -0.063 0.000 0.834 60 D CB -0.145 40.628 40.800 -0.044 0.000 0.955 60 D HN 0.334 nan 8.370 nan 0.000 0.465 61 I N 1.067 121.584 120.570 -0.088 0.000 2.163 61 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 61 I C 2.454 178.498 176.117 -0.122 0.000 1.081 61 I CA 0.785 62.025 61.300 -0.101 0.000 1.353 61 I CB -0.306 37.621 38.000 -0.121 0.000 1.054 61 I HN 0.023 nan 8.210 nan 0.000 0.407 62 I N -0.846 119.621 120.570 -0.172 0.000 2.676 62 I HA -0.147 4.023 4.170 -0.000 0.000 0.259 62 I C 2.074 178.153 176.117 -0.063 0.000 1.194 62 I CA 1.620 62.803 61.300 -0.194 0.000 1.473 62 I CB -0.778 37.020 38.000 -0.337 0.000 1.096 62 I HN 0.239 nan 8.210 nan 0.000 0.443 63 T N -2.192 112.343 114.554 -0.033 0.000 3.144 63 T HA 0.451 4.801 4.350 -0.000 0.000 0.249 63 T C 1.476 176.181 174.700 0.009 0.000 1.089 63 T CA 0.242 62.355 62.100 0.021 0.000 0.989 63 T CB 0.092 68.991 68.868 0.052 0.000 0.992 63 T HN 0.718 nan 8.240 nan 0.000 0.540 64 G N 1.825 110.616 108.800 -0.015 0.000 2.148 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 64 G C 0.753 175.648 174.900 -0.008 0.000 0.981 64 G CA 0.472 45.566 45.100 -0.010 0.000 0.670 64 G HN 0.573 nan 8.290 nan 0.000 0.528 65 K N -0.466 119.927 120.400 -0.011 0.000 2.296 65 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 65 K C 0.549 177.141 176.600 -0.013 0.000 1.048 65 K CA 0.903 57.185 56.287 -0.008 0.000 0.966 65 K CB 0.210 32.706 32.500 -0.006 0.000 0.754 65 K HN 0.407 nan 8.250 nan 0.000 0.466 66 D N 0.119 120.505 120.400 -0.023 0.000 2.619 66 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 66 D C -0.682 175.601 176.300 -0.028 0.000 1.087 66 D CA -0.732 53.253 54.000 -0.025 0.000 0.851 66 D CB 1.553 42.334 40.800 -0.031 0.000 1.474 66 D HN -0.026 nan 8.370 nan 0.000 0.478 67 D N 1.713 122.100 120.400 -0.022 0.000 2.340 67 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 67 D C 0.294 176.579 176.300 -0.024 0.000 1.081 67 D CA -0.149 53.839 54.000 -0.020 0.000 0.842 67 D CB 0.075 40.868 40.800 -0.013 0.000 0.934 67 D HN 0.144 nan 8.370 nan 0.000 0.511 68 R N -0.156 120.325 120.500 -0.030 0.000 2.726 68 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 68 R C -0.336 175.935 176.300 -0.048 0.000 1.097 68 R CA -0.599 55.480 56.100 -0.035 0.000 1.198 68 R CB 1.152 31.430 30.300 -0.036 0.000 1.114 68 R HN -0.071 nan 8.270 nan 0.000 0.550 69 V N 2.287 122.170 119.914 -0.051 0.000 2.483 69 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 69 V C -0.500 175.539 176.094 -0.091 0.000 1.035 69 V CA -0.844 61.414 62.300 -0.069 0.000 0.896 69 V CB 1.675 33.468 31.823 -0.050 0.000 0.986 69 V HN 0.411 nan 8.190 nan 0.000 0.447 70 L N 6.659 127.805 121.223 -0.129 0.000 2.281 70 L HA 0.559 4.899 4.340 -0.000 0.000 0.285 70 L C -0.417 176.352 176.870 -0.168 0.000 1.074 70 L CA 0.424 55.171 54.840 -0.155 0.000 0.817 70 L CB 1.214 43.141 42.059 -0.220 0.000 1.168 70 L HN 0.427 nan 8.230 nan 0.000 0.434 71 V N 6.802 126.626 119.914 -0.148 0.000 2.409 71 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 71 V C -0.170 175.830 176.094 -0.156 0.000 1.020 71 V CA -0.614 61.593 62.300 -0.156 0.000 0.848 71 V CB 1.541 33.295 31.823 -0.115 0.000 0.990 71 V HN 0.512 nan 8.190 nan 0.000 0.430 72 I N 5.892 126.345 120.570 -0.194 0.000 2.330 72 I HA 0.506 4.676 4.170 -0.000 0.000 0.286 72 I C -0.227 175.842 176.117 -0.080 0.000 1.025 72 I CA -0.397 60.811 61.300 -0.154 0.000 1.197 72 I CB 1.235 39.076 38.000 -0.265 0.000 1.358 72 I HN 0.391 nan 8.210 nan 0.000 0.467 73 V N 6.024 125.933 119.914 -0.009 0.000 2.686 73 V HA 1.006 5.126 4.120 -0.000 0.000 0.306 73 V C -0.199 175.963 176.094 0.112 0.000 1.065 73 V CA 0.301 62.617 62.300 0.026 0.000 0.894 73 V CB 1.584 33.430 31.823 0.038 0.000 1.004 73 V HN 1.021 nan 8.190 nan 0.000 0.424 74 G N 6.006 114.815 108.800 0.015 0.000 2.344 74 G HA2 0.345 4.305 3.960 -0.000 0.000 0.282 74 G HA3 0.345 4.305 3.960 -0.000 0.000 0.282 74 G C -3.538 171.196 174.900 -0.277 0.000 1.281 74 G CA -0.510 44.508 45.100 -0.136 0.000 0.877 74 G HN 0.636 nan 8.290 nan 0.000 0.494 75 P HA 0.210 nan 4.420 nan 0.000 0.268 75 P C 1.206 178.382 177.300 -0.206 0.000 1.208 75 P CA -0.024 62.908 63.100 -0.280 0.000 0.777 75 P CB 1.043 32.586 31.700 -0.262 0.000 0.875 76 C N 1.998 121.216 119.300 -0.137 0.000 2.413 76 C HA -0.053 4.407 4.460 -0.000 0.000 0.276 76 C C 1.038 176.008 174.990 -0.034 0.000 1.236 76 C CA 1.837 60.797 59.018 -0.098 0.000 1.735 76 C CB -1.371 26.362 27.740 -0.011 0.000 2.031 76 C HN 0.744 nan 8.230 nan 0.000 0.474 77 S N -0.199 115.548 115.700 0.078 0.000 2.588 77 S HA 0.699 5.169 4.470 -0.000 0.000 0.275 77 S C -1.125 173.608 174.600 0.221 0.000 1.130 77 S CA -0.767 57.561 58.200 0.213 0.000 0.855 77 S CB 1.222 64.638 63.200 0.360 0.000 1.116 77 S HN 0.218 nan 8.310 nan 0.000 0.472 78 I N 3.965 124.687 120.570 0.253 0.000 2.312 78 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 78 I C 1.066 177.377 176.117 0.324 0.000 1.008 78 I CA -0.346 61.062 61.300 0.181 0.000 1.226 78 I CB 0.622 38.713 38.000 0.152 0.000 1.371 78 I HN 1.039 nan 8.210 nan 0.000 0.468 79 H N 2.935 122.100 119.070 0.159 0.000 2.755 79 H HA 0.295 4.851 4.556 -0.000 0.000 0.273 79 H C -0.731 174.614 175.328 0.028 0.000 1.055 79 H CA -0.236 55.879 56.048 0.110 0.000 1.191 79 H CB 1.137 30.773 29.762 -0.210 0.000 1.536 79 H HN 0.494 nan 8.280 nan 0.000 0.529 80 D N 1.105 121.303 120.400 -0.337 0.000 2.613 80 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 80 D C 0.861 177.074 176.300 -0.145 0.000 1.365 80 D CA -0.530 53.306 54.000 -0.275 0.000 0.976 80 D CB 1.106 41.593 40.800 -0.522 0.000 1.415 80 D HN 0.050 nan 8.370 nan 0.000 0.589 81 L N 2.300 123.498 121.223 -0.041 0.000 2.093 81 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 81 L C 2.136 179.013 176.870 0.010 0.000 1.085 81 L CA 1.001 55.842 54.840 0.001 0.000 0.755 81 L CB -0.186 41.887 42.059 0.023 0.000 0.904 81 L HN 0.587 nan 8.230 nan 0.000 0.435 82 E N 0.715 120.929 120.200 0.022 0.000 2.106 82 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 82 E C 2.171 178.827 176.600 0.093 0.000 0.984 82 E CA 1.159 57.598 56.400 0.066 0.000 0.806 82 E CB 0.142 29.897 29.700 0.092 0.000 0.750 82 E HN 0.406 nan 8.360 nan 0.000 0.458 83 A N 1.180 124.019 122.820 0.032 0.000 1.968 83 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 83 A C 2.355 179.895 177.584 -0.073 0.000 1.169 83 A CA 1.438 53.405 52.037 -0.118 0.000 0.638 83 A CB -0.523 18.162 19.000 -0.524 0.000 0.812 83 A HN 0.396 nan 8.150 nan 0.000 0.446 84 A N -0.886 121.900 122.820 -0.056 0.000 1.902 84 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 84 A C 2.135 179.764 177.584 0.075 0.000 1.181 84 A CA 2.012 54.054 52.037 0.009 0.000 0.623 84 A CB -0.477 18.532 19.000 0.014 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.443 85 Q N -0.034 119.796 119.800 0.050 0.000 2.050 85 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 85 Q C 1.970 177.981 176.000 0.018 0.000 0.980 85 Q CA 2.237 58.064 55.803 0.040 0.000 0.840 85 Q CB -0.328 28.430 28.738 0.033 0.000 0.898 85 Q HN 0.781 nan 8.270 nan 0.000 0.424 86 E N -1.412 118.808 120.200 0.033 0.000 2.058 86 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 86 E C 1.846 178.379 176.600 -0.112 0.000 0.997 86 E CA 1.277 57.671 56.400 -0.010 0.000 0.801 86 E CB -0.369 29.379 29.700 0.080 0.000 0.746 86 E HN 0.552 nan 8.360 nan 0.000 0.450 87 Y N 0.646 120.846 120.300 -0.167 0.000 2.128 87 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 87 Y C 2.104 177.879 175.900 -0.208 0.000 1.154 87 Y CA 1.988 59.955 58.100 -0.222 0.000 1.149 87 Y CB -0.540 37.851 38.460 -0.115 0.000 0.976 87 Y HN 0.159 nan 8.280 nan 0.000 0.505 88 A N -0.031 122.792 122.820 0.006 0.000 1.908 88 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 88 A C 2.076 179.562 177.584 -0.163 0.000 1.181 88 A CA 1.793 53.806 52.037 -0.041 0.000 0.627 88 A CB -1.017 18.009 19.000 0.042 0.000 0.818 88 A HN 0.470 nan 8.150 nan 0.000 0.445 89 L N -0.146 120.974 121.223 -0.171 0.000 2.046 89 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 89 L C 2.612 179.319 176.870 -0.271 0.000 1.077 89 L CA 1.735 56.474 54.840 -0.170 0.000 0.747 89 L CB -1.218 40.761 42.059 -0.134 0.000 0.896 89 L HN 0.411 nan 8.230 nan 0.000 0.432 90 R N -1.027 119.178 120.500 -0.492 0.000 2.073 90 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 90 R C 2.104 178.098 176.300 -0.510 0.000 1.134 90 R CA 1.191 56.852 56.100 -0.733 0.000 0.952 90 R CB -0.723 28.591 30.300 -1.643 0.000 0.850 90 R HN 0.185 nan 8.270 nan 0.000 0.433 91 L N 1.584 122.483 121.223 -0.542 0.000 2.141 91 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 91 L C 2.178 179.032 176.870 -0.027 0.000 1.094 91 L CA 1.759 56.536 54.840 -0.106 0.000 0.763 91 L CB -0.331 41.631 42.059 -0.161 0.000 0.908 91 L HN -0.077 nan 8.230 nan 0.000 0.437 92 K N -0.131 120.219 120.400 -0.082 0.000 2.057 92 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 92 K C 2.198 178.786 176.600 -0.020 0.000 1.050 92 K CA 1.306 57.570 56.287 -0.038 0.000 0.935 92 K CB -0.331 32.141 32.500 -0.047 0.000 0.715 92 K HN 0.020 nan 8.250 nan 0.000 0.439 93 K N 1.052 121.432 120.400 -0.034 0.000 2.026 93 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 93 K C 2.018 178.642 176.600 0.040 0.000 1.048 93 K CA 1.437 57.722 56.287 -0.003 0.000 0.929 93 K CB -0.737 31.752 32.500 -0.018 0.000 0.713 93 K HN 0.341 nan 8.250 nan 0.000 0.439 94 L N 0.642 121.921 121.223 0.095 0.000 2.141 94 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 94 L C 2.377 179.282 176.870 0.059 0.000 1.094 94 L CA 1.605 56.515 54.840 0.116 0.000 0.763 94 L CB -0.503 41.688 42.059 0.220 0.000 0.908 94 L HN 0.275 nan 8.230 nan 0.000 0.437 95 S N -0.213 115.516 115.700 0.048 0.000 2.368 95 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 95 S C 1.525 176.132 174.600 0.011 0.000 1.030 95 S CA 1.730 59.944 58.200 0.022 0.000 0.999 95 S CB -0.194 63.015 63.200 0.016 0.000 0.844 95 S HN 0.481 nan 8.310 nan 0.000 0.459 96 D N 0.954 121.361 120.400 0.011 0.000 2.178 96 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 96 D C 1.945 178.250 176.300 0.007 0.000 0.980 96 D CA 1.023 55.026 54.000 0.005 0.000 0.842 96 D CB -0.426 40.376 40.800 0.003 0.000 0.948 96 D HN 0.701 nan 8.370 nan 0.000 0.472 97 E N 0.163 120.371 120.200 0.014 0.000 2.106 97 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 97 E C 1.485 178.088 176.600 0.004 0.000 0.984 97 E CA 0.573 56.980 56.400 0.012 0.000 0.806 97 E CB 0.101 29.813 29.700 0.020 0.000 0.750 97 E HN 0.245 nan 8.360 nan 0.000 0.458 98 L N 0.822 122.047 121.223 0.003 0.000 2.728 98 L HA 0.150 4.490 4.340 -0.000 0.000 0.238 98 L C 1.889 178.754 176.870 -0.008 0.000 1.143 98 L CA -0.072 54.765 54.840 -0.004 0.000 0.937 98 L CB 0.175 42.230 42.059 -0.008 0.000 1.225 98 L HN 0.055 nan 8.230 nan 0.000 0.507 99 K N 0.075 120.471 120.400 -0.006 0.000 2.362 99 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 99 K C 1.795 178.388 176.600 -0.012 0.000 1.046 99 K CA 1.284 57.565 56.287 -0.009 0.000 0.952 99 K CB -0.344 32.152 32.500 -0.007 0.000 0.753 99 K HN 0.144 nan 8.250 nan 0.000 0.466 100 G N 0.739 109.533 108.800 -0.010 0.000 2.534 100 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 100 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 100 G C 0.759 175.652 174.900 -0.013 0.000 1.128 100 G CA 0.694 45.788 45.100 -0.010 0.000 0.784 100 G HN 0.335 nan 8.290 nan 0.000 0.542 101 D N -0.876 119.515 120.400 -0.014 0.000 2.461 101 D HA 0.199 4.839 4.640 -0.000 0.000 0.266 101 D C 0.693 176.979 176.300 -0.023 0.000 1.085 101 D CA 0.135 54.125 54.000 -0.017 0.000 0.887 101 D CB 0.891 41.683 40.800 -0.014 0.000 1.309 101 D HN 0.196 nan 8.370 nan 0.000 0.498 102 L N 0.363 121.571 121.223 -0.025 0.000 2.381 102 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 102 L C -0.265 176.583 176.870 -0.036 0.000 0.997 102 L CA -0.731 54.088 54.840 -0.035 0.000 0.818 102 L CB 2.587 44.626 42.059 -0.034 0.000 1.310 102 L HN -0.240 nan 8.230 nan 0.000 0.416 103 S N 2.957 118.627 115.700 -0.049 0.000 2.474 103 S HA 0.644 5.114 4.470 -0.000 0.000 0.321 103 S C -0.664 173.903 174.600 -0.054 0.000 1.080 103 S CA -0.451 57.721 58.200 -0.047 0.000 1.106 103 S CB 0.302 63.470 63.200 -0.054 0.000 0.984 103 S HN 0.444 nan 8.310 nan 0.000 0.464 104 I N 5.996 126.544 120.570 -0.036 0.000 2.378 104 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 104 I C -0.524 175.581 176.117 -0.020 0.000 0.992 104 I CA -0.667 60.616 61.300 -0.029 0.000 1.154 104 I CB 1.574 39.572 38.000 -0.004 0.000 1.315 104 I HN 0.531 nan 8.210 nan 0.000 0.448 105 I N 6.288 126.842 120.570 -0.027 0.000 2.474 105 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 105 I C -0.118 176.019 176.117 0.033 0.000 1.005 105 I CA -0.698 60.598 61.300 -0.007 0.000 1.113 105 I CB 2.146 40.133 38.000 -0.022 0.000 1.289 105 I HN 0.551 nan 8.210 nan 0.000 0.436 106 M N 5.441 125.076 119.600 0.059 0.000 2.211 106 M HA 0.332 4.812 4.480 -0.000 0.000 0.356 106 M C -0.247 176.126 176.300 0.123 0.000 1.216 106 M CA -0.141 55.230 55.300 0.119 0.000 1.134 106 M CB 0.574 33.261 32.600 0.145 0.000 1.564 106 M HN 0.478 nan 8.290 nan 0.000 0.463 107 R N 3.633 124.210 120.500 0.128 0.000 2.296 107 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 107 R C -0.608 175.807 176.300 0.192 0.000 1.067 107 R CA -0.095 56.119 56.100 0.190 0.000 0.946 107 R CB 0.435 30.677 30.300 -0.096 0.000 0.991 107 R HN 0.728 nan 8.270 nan 0.000 0.448 108 A N 4.688 127.694 122.820 0.311 0.000 3.064 108 A HA 0.239 4.559 4.320 -0.000 0.000 0.339 108 A C -1.168 176.696 177.584 0.465 0.000 1.078 108 A CA -0.553 51.661 52.037 0.296 0.000 0.869 108 A CB 0.215 19.316 19.000 0.169 0.000 1.067 108 A HN 0.562 nan 8.150 nan 0.000 0.480 109 Y N 0.830 121.213 120.300 0.138 0.000 2.359 109 Y HA 0.307 4.857 4.550 -0.000 0.000 0.334 109 Y C 1.104 177.058 175.900 0.090 0.000 1.058 109 Y CA -0.569 57.602 58.100 0.119 0.000 1.244 109 Y CB 1.108 39.616 38.460 0.080 0.000 1.187 109 Y HN 0.506 nan 8.280 nan 0.000 0.510 110 L N 1.718 123.015 121.223 0.123 0.000 2.513 110 L HA 0.218 4.558 4.340 -0.000 0.000 0.222 110 L C -0.015 176.782 176.870 -0.123 0.000 1.096 110 L CA 0.551 55.384 54.840 -0.012 0.000 0.857 110 L CB 0.208 42.205 42.059 -0.102 0.000 1.026 110 L HN 0.504 nan 8.230 nan 0.000 0.469 111 E N 0.784 120.927 120.200 -0.095 0.000 2.263 111 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 111 E C -1.020 175.532 176.600 -0.079 0.000 0.884 111 E CA -0.690 55.629 56.400 -0.136 0.000 0.766 111 E CB 2.030 31.665 29.700 -0.110 0.000 1.196 111 E HN -0.160 nan 8.360 nan 0.000 0.416 112 K N 3.034 123.362 120.400 -0.120 0.000 2.463 112 K HA 0.402 4.722 4.320 -0.000 0.000 0.255 112 K C -2.659 173.917 176.600 -0.040 0.000 0.942 112 K CA -2.331 53.931 56.287 -0.043 0.000 0.814 112 K CB 1.887 34.353 32.500 -0.056 0.000 1.122 112 K HN 0.343 nan 8.250 nan 0.000 0.425 113 P HA 0.320 nan 4.420 nan 0.000 0.286 113 P C -0.488 176.815 177.300 0.005 0.000 1.269 113 P CA -0.630 62.459 63.100 -0.019 0.000 0.787 113 P CB 0.935 32.615 31.700 -0.034 0.000 0.920 114 R N 1.793 122.297 120.500 0.008 0.000 2.598 114 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 114 R C 1.499 177.813 176.300 0.023 0.000 0.984 114 R CA -0.663 55.454 56.100 0.028 0.000 0.999 114 R CB -0.279 30.042 30.300 0.035 0.000 1.114 114 R HN 0.396 nan 8.270 nan 0.000 0.493 115 T N 0.525 115.098 114.554 0.032 0.000 2.720 115 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 115 T C 1.277 175.990 174.700 0.021 0.000 1.037 115 T CA 2.504 64.620 62.100 0.027 0.000 1.144 115 T CB 0.154 69.042 68.868 0.034 0.000 0.864 115 T HN 0.810 nan 8.240 nan 0.000 0.444 116 T N -1.005 113.564 114.554 0.026 0.000 3.349 116 T HA 0.466 4.816 4.350 -0.000 0.000 0.169 116 T C 0.479 175.195 174.700 0.026 0.000 0.938 116 T CA 0.165 62.278 62.100 0.022 0.000 1.017 116 T CB -0.170 68.711 68.868 0.023 0.000 1.476 116 T HN 0.236 nan 8.240 nan 0.000 0.327 117 V N -0.916 119.020 119.914 0.038 0.000 3.113 117 V HA 0.979 5.099 4.120 -0.000 0.000 0.316 117 V C 0.124 176.262 176.094 0.073 0.000 1.125 117 V CA -0.220 62.110 62.300 0.051 0.000 1.026 117 V CB 0.845 32.698 31.823 0.050 0.000 1.080 117 V HN 1.530 nan 8.190 nan 0.000 0.444 118 G N -0.763 108.100 108.800 0.104 0.000 2.352 118 G HA2 0.253 4.213 3.960 -0.000 0.000 0.302 118 G HA3 0.253 4.213 3.960 -0.000 0.000 0.302 118 G C -1.790 173.230 174.900 0.200 0.000 1.370 118 G CA -0.422 44.764 45.100 0.143 0.000 0.918 118 G HN 1.694 nan 8.290 nan 0.000 0.610 119 W N 1.556 122.878 121.300 0.038 0.000 2.385 119 W HA 0.443 5.103 4.660 -0.000 0.000 0.336 119 W C 1.181 177.733 176.519 0.054 0.000 1.351 119 W CA 0.341 57.707 57.345 0.036 0.000 1.295 119 W CB 0.619 30.074 29.460 -0.008 0.000 1.239 119 W HN 0.508 nan 8.180 nan 0.000 0.565 120 K N 4.669 124.823 120.400 -0.410 0.000 2.393 120 K HA 0.362 4.682 4.320 -0.000 0.000 0.193 120 K C 0.774 176.930 176.600 -0.741 0.000 1.026 120 K CA 0.592 56.635 56.287 -0.407 0.000 1.064 120 K CB 0.204 32.589 32.500 -0.191 0.000 0.833 120 K HN 0.721 nan 8.250 nan 0.000 0.521 121 G N 0.534 108.316 108.800 -1.697 0.000 2.353 121 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.615 121 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.615 121 G C -0.133 174.194 174.900 -0.955 0.000 1.280 121 G CA -0.659 43.396 45.100 -1.742 0.000 1.000 121 G HN -0.016 nan 8.290 nan 0.000 0.516 122 L N 0.261 121.307 121.223 -0.295 0.000 2.042 122 L HA 0.108 4.448 4.340 -0.000 0.000 0.210 122 L C 2.716 179.567 176.870 -0.032 0.000 1.076 122 L CA 2.628 57.513 54.840 0.075 0.000 0.749 122 L CB -0.667 41.451 42.059 0.098 0.000 0.893 122 L HN 0.615 nan 8.230 nan 0.000 0.432 123 I N -0.955 119.534 120.570 -0.134 0.000 2.233 123 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 123 I C 2.376 178.442 176.117 -0.086 0.000 1.093 123 I CA 1.319 62.540 61.300 -0.131 0.000 1.380 123 I CB -0.482 37.411 38.000 -0.179 0.000 1.067 123 I HN 0.406 nan 8.210 nan 0.000 0.413 124 N N 0.293 118.929 118.700 -0.107 0.000 2.149 124 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 124 N C 0.127 175.712 175.510 0.126 0.000 1.019 124 N CA 1.528 54.577 53.050 -0.002 0.000 0.857 124 N CB 0.239 38.705 38.487 -0.036 0.000 0.997 124 N HN 0.231 nan 8.380 nan 0.000 0.426 125 D N -1.370 119.070 120.400 0.068 0.000 2.934 125 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 125 D C -2.094 174.354 176.300 0.246 0.000 1.293 125 D CA -1.141 52.913 54.000 0.089 0.000 0.812 125 D CB 0.997 41.785 40.800 -0.020 0.000 1.439 125 D HN 0.039 nan 8.370 nan 0.000 0.555 126 P HA -0.077 nan 4.420 nan 0.000 0.220 126 P C 0.469 177.845 177.300 0.126 0.000 1.148 126 P CA 0.856 64.062 63.100 0.176 0.000 0.803 126 P CB 0.459 32.206 31.700 0.077 0.000 0.782 127 D N -0.251 120.179 120.400 0.050 0.000 2.363 127 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 127 D C 0.751 177.013 176.300 -0.063 0.000 0.994 127 D CA 0.262 54.255 54.000 -0.012 0.000 0.890 127 D CB -0.032 40.745 40.800 -0.039 0.000 0.906 127 D HN -0.059 nan 8.370 nan 0.000 0.530 128 V N 2.128 122.023 119.914 -0.031 0.000 4.935 128 V HA -0.291 3.829 4.120 -0.000 0.000 0.273 128 V C 0.543 176.517 176.094 -0.199 0.000 0.517 128 V CA 1.312 63.490 62.300 -0.203 0.000 0.745 128 V CB -2.312 29.188 31.823 -0.539 0.000 0.647 128 V HN 0.472 nan 8.190 nan 0.000 1.220 129 N N -0.711 117.883 118.700 -0.176 0.000 2.387 129 N HA 0.124 4.864 4.740 -0.000 0.000 0.259 129 N C 0.033 175.409 175.510 -0.223 0.000 1.369 129 N CA 0.090 53.042 53.050 -0.163 0.000 0.867 129 N CB -0.355 38.061 38.487 -0.118 0.000 1.341 129 N HN 0.693 nan 8.380 nan 0.000 0.495 130 N N -0.553 117.897 118.700 -0.417 0.000 2.754 130 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 130 N C -0.090 175.063 175.510 -0.594 0.000 1.093 130 N CA 1.111 53.724 53.050 -0.729 0.000 0.699 130 N CB -1.237 37.146 38.487 -0.173 0.000 1.016 130 N HN 0.679 nan 8.380 nan 0.000 0.552 131 T N -4.300 109.927 114.554 -0.546 0.000 2.985 131 T HA 0.204 4.554 4.350 -0.000 0.000 0.254 131 T C 0.450 175.175 174.700 0.041 0.000 1.021 131 T CA -0.007 62.012 62.100 -0.136 0.000 0.957 131 T CB 0.039 68.870 68.868 -0.061 0.000 1.047 131 T HN 0.244 nan 8.240 nan 0.000 0.511 132 F N 1.635 121.606 119.950 0.036 0.000 3.039 132 F HA -0.113 4.414 4.527 -0.000 0.000 0.287 132 F C 0.259 176.061 175.800 0.003 0.000 0.956 132 F CA -0.218 57.793 58.000 0.019 0.000 0.971 132 F CB -2.668 36.335 39.000 0.006 0.000 0.943 132 F HN 0.318 nan 8.300 nan 0.000 0.766 133 N N 1.864 120.627 118.700 0.106 0.000 2.663 133 N HA 0.276 5.015 4.740 -0.000 0.000 0.250 133 N C 1.056 176.589 175.510 0.039 0.000 1.129 133 N CA 0.025 53.114 53.050 0.065 0.000 0.995 133 N CB 0.045 38.552 38.487 0.033 0.000 1.324 133 N HN 0.542 nan 8.380 nan 0.000 0.512 134 I N 1.412 122.005 120.570 0.039 0.000 2.315 134 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 134 I C 1.844 177.920 176.117 -0.067 0.000 1.117 134 I CA 0.484 61.774 61.300 -0.018 0.000 1.404 134 I CB -0.046 37.941 38.000 -0.021 0.000 1.071 134 I HN 0.466 nan 8.210 nan 0.000 0.419 135 N N 1.048 119.724 118.700 -0.041 0.000 2.069 135 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 135 N C 1.861 177.341 175.510 -0.051 0.000 1.031 135 N CA 1.319 54.338 53.050 -0.053 0.000 0.852 135 N CB -0.260 38.219 38.487 -0.014 0.000 1.018 135 N HN 0.383 nan 8.380 nan 0.000 0.423 136 K N 0.785 121.169 120.400 -0.026 0.000 2.097 136 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 136 K C 2.006 178.584 176.600 -0.036 0.000 1.049 136 K CA 1.341 57.616 56.287 -0.020 0.000 0.933 136 K CB -0.263 32.235 32.500 -0.003 0.000 0.717 136 K HN 0.122 nan 8.250 nan 0.000 0.442 137 G N 1.459 110.232 108.800 -0.045 0.000 2.418 137 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 137 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 137 G C 1.511 176.336 174.900 -0.125 0.000 1.158 137 G CA 0.616 45.680 45.100 -0.061 0.000 0.771 137 G HN 0.206 nan 8.290 nan 0.000 0.545 138 L N -0.223 120.892 121.223 -0.179 0.000 2.046 138 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 138 L C 3.155 179.932 176.870 -0.154 0.000 1.077 138 L CA 1.305 55.994 54.840 -0.252 0.000 0.747 138 L CB -0.457 41.353 42.059 -0.414 0.000 0.896 138 L HN 0.258 nan 8.230 nan 0.000 0.432 139 Q N -0.676 119.069 119.800 -0.092 0.000 2.084 139 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 139 Q C 2.432 178.403 176.000 -0.048 0.000 0.978 139 Q CA 1.808 57.584 55.803 -0.046 0.000 0.844 139 Q CB -0.060 28.665 28.738 -0.022 0.000 0.898 139 Q HN 0.418 nan 8.270 nan 0.000 0.426 140 S N 0.699 116.367 115.700 -0.052 0.000 2.368 140 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 140 S C 2.078 176.632 174.600 -0.075 0.000 1.029 140 S CA 0.912 59.090 58.200 -0.037 0.000 0.988 140 S CB -0.315 62.877 63.200 -0.015 0.000 0.838 140 S HN 0.497 nan 8.310 nan 0.000 0.462 141 A N 1.915 124.643 122.820 -0.154 0.000 1.908 141 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 141 A C 2.108 179.466 177.584 -0.376 0.000 1.181 141 A CA 1.756 53.599 52.037 -0.322 0.000 0.627 141 A CB -0.562 18.183 19.000 -0.426 0.000 0.818 141 A HN 0.429 nan 8.150 nan 0.000 0.445 142 R N -1.094 119.276 120.500 -0.217 0.000 2.075 142 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 142 R C 2.416 178.728 176.300 0.019 0.000 1.126 142 R CA 1.729 57.773 56.100 -0.093 0.000 0.963 142 R CB -0.238 30.055 30.300 -0.012 0.000 0.858 142 R HN 0.551 nan 8.270 nan 0.000 0.435 143 Q N 0.683 120.489 119.800 0.009 0.000 2.124 143 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 143 Q C 1.913 177.959 176.000 0.077 0.000 0.977 143 Q CA 1.521 57.349 55.803 0.042 0.000 0.850 143 Q CB -0.295 28.458 28.738 0.024 0.000 0.901 143 Q HN 0.378 nan 8.270 nan 0.000 0.429 144 L N -0.739 120.531 121.223 0.079 0.000 1.994 144 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 144 L C 1.825 178.875 176.870 0.301 0.000 1.071 144 L CA 1.735 56.669 54.840 0.156 0.000 0.745 144 L CB -0.697 41.453 42.059 0.151 0.000 0.892 144 L HN 0.197 nan 8.230 nan 0.000 0.431 145 F N -0.607 119.355 119.950 0.020 0.000 2.134 145 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 145 F C 2.525 178.335 175.800 0.017 0.000 1.097 145 F CA 1.225 59.235 58.000 0.016 0.000 1.264 145 F CB -1.352 37.654 39.000 0.010 0.000 1.001 145 F HN -0.066 nan 8.300 nan 0.000 0.479 146 V N 0.486 120.532 119.914 0.219 0.000 2.287 146 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 146 V C 2.259 178.405 176.094 0.086 0.000 1.053 146 V CA 2.041 64.413 62.300 0.120 0.000 1.027 146 V CB -0.755 31.123 31.823 0.091 0.000 0.646 146 V HN 0.270 nan 8.190 nan 0.000 0.447 147 N N 0.239 118.993 118.700 0.090 0.000 2.069 147 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 147 N C 1.741 177.283 175.510 0.054 0.000 1.031 147 N CA 1.556 54.645 53.050 0.065 0.000 0.852 147 N CB -0.506 38.021 38.487 0.067 0.000 1.018 147 N HN 0.415 nan 8.380 nan 0.000 0.423 148 L N 0.238 121.500 121.223 0.066 0.000 2.044 148 L HA -0.090 4.249 4.340 -0.000 0.000 0.205 148 L C 2.349 179.224 176.870 0.008 0.000 1.075 148 L CA 1.564 56.426 54.840 0.036 0.000 0.747 148 L CB -1.050 41.029 42.059 0.033 0.000 0.903 148 L HN 0.305 nan 8.230 nan 0.000 0.435 149 T N -3.698 110.857 114.554 0.002 0.000 2.995 149 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 149 T C 1.560 176.262 174.700 0.004 0.000 1.091 149 T CA 1.233 63.326 62.100 -0.013 0.000 1.128 149 T CB -0.496 68.358 68.868 -0.022 0.000 0.891 149 T HN 0.178 nan 8.240 nan 0.000 0.492 150 N N 1.843 120.553 118.700 0.017 0.000 2.459 150 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 150 N C 1.487 177.002 175.510 0.008 0.000 1.046 150 N CA 0.680 53.740 53.050 0.016 0.000 0.904 150 N CB -0.589 37.912 38.487 0.024 0.000 0.964 150 N HN 0.810 nan 8.380 nan 0.000 0.444 151 I N -4.366 116.207 120.570 0.004 0.000 3.810 151 I HA 0.455 4.625 4.170 -0.000 0.000 0.322 151 I C 0.955 177.067 176.117 -0.007 0.000 1.288 151 I CA 0.208 61.506 61.300 -0.003 0.000 1.143 151 I CB -0.159 37.836 38.000 -0.009 0.000 1.012 151 I HN 0.034 nan 8.210 nan 0.000 0.423 152 G N 1.906 110.702 108.800 -0.006 0.000 2.132 152 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 152 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 152 G C -0.368 174.526 174.900 -0.011 0.000 0.989 152 G CA 0.179 45.275 45.100 -0.007 0.000 0.676 152 G HN 0.412 nan 8.290 nan 0.000 0.522 153 L N 1.586 122.801 121.223 -0.013 0.000 2.280 153 L HA 0.723 5.063 4.340 -0.000 0.000 0.287 153 L C -2.108 174.745 176.870 -0.029 0.000 1.023 153 L CA -2.529 52.302 54.840 -0.014 0.000 0.819 153 L CB 1.192 43.247 42.059 -0.006 0.000 1.212 153 L HN -0.111 nan 8.230 nan 0.000 0.420 154 P HA 0.339 nan 4.420 nan 0.000 0.272 154 P C -0.945 176.311 177.300 -0.074 0.000 1.230 154 P CA -0.081 62.984 63.100 -0.057 0.000 0.788 154 P CB 0.711 32.389 31.700 -0.036 0.000 0.949 155 I N -2.036 118.445 120.570 -0.148 0.000 3.042 155 I HA 0.954 5.124 4.170 -0.000 0.000 0.310 155 I C -0.362 175.646 176.117 -0.182 0.000 1.117 155 I CA -1.048 60.137 61.300 -0.192 0.000 1.003 155 I CB 2.504 40.246 38.000 -0.431 0.000 1.228 155 I HN 0.384 nan 8.210 nan 0.000 0.443 156 G N 0.746 109.509 108.800 -0.061 0.000 2.690 156 G HA2 0.647 4.607 3.960 -0.000 0.000 0.293 156 G HA3 0.647 4.607 3.960 -0.000 0.000 0.293 156 G C -1.875 173.028 174.900 0.005 0.000 1.399 156 G CA -0.595 44.535 45.100 0.050 0.000 0.890 156 G HN 0.812 nan 8.290 nan 0.000 0.485 157 S N -0.946 114.597 115.700 -0.262 0.000 2.570 157 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 157 S C -1.080 172.991 174.600 -0.881 0.000 1.149 157 S CA -0.625 57.206 58.200 -0.615 0.000 0.837 157 S CB 1.842 64.968 63.200 -0.123 0.000 1.124 157 S HN 0.845 nan 8.310 nan 0.000 0.465 158 E N 3.005 122.430 120.200 -1.293 0.000 2.316 158 E HA 0.170 4.520 4.350 -0.000 0.000 0.275 158 E C -0.408 175.998 176.600 -0.324 0.000 1.029 158 E CA -0.329 55.692 56.400 -0.631 0.000 0.871 158 E CB 0.436 29.908 29.700 -0.380 0.000 1.022 158 E HN 0.529 nan 8.360 nan 0.000 0.418 159 M N 6.705 126.171 119.600 -0.225 0.000 2.974 159 M HA 0.067 4.547 4.480 -0.000 0.000 0.301 159 M C 0.302 176.598 176.300 -0.007 0.000 1.409 159 M CA -0.036 55.208 55.300 -0.092 0.000 1.515 159 M CB 0.129 32.686 32.600 -0.071 0.000 1.163 159 M HN 0.669 nan 8.290 nan 0.000 0.520 160 L N 1.468 122.684 121.223 -0.012 0.000 2.189 160 L HA 0.277 4.617 4.340 -0.000 0.000 0.199 160 L C 0.737 177.689 176.870 0.136 0.000 1.074 160 L CA 1.490 56.368 54.840 0.064 0.000 0.783 160 L CB -0.030 42.016 42.059 -0.021 0.000 0.955 160 L HN 0.428 nan 8.230 nan 0.000 0.460 161 D N -0.592 119.824 120.400 0.026 0.000 2.350 161 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 161 D C 0.717 176.998 176.300 -0.032 0.000 1.119 161 D CA 0.677 54.676 54.000 -0.002 0.000 0.886 161 D CB 1.705 42.493 40.800 -0.021 0.000 1.195 161 D HN 0.387 nan 8.370 nan 0.000 0.437 162 T N 0.894 115.400 114.554 -0.081 0.000 3.107 162 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 162 T C 1.856 176.549 174.700 -0.011 0.000 1.096 162 T CA 0.115 62.151 62.100 -0.106 0.000 1.012 162 T CB 0.041 68.795 68.868 -0.190 0.000 0.977 162 T HN 0.424 nan 8.240 nan 0.000 0.527 163 I N 1.644 122.232 120.570 0.031 0.000 3.172 163 I HA 0.012 4.182 4.170 -0.000 0.000 0.278 163 I C 2.702 178.933 176.117 0.189 0.000 1.174 163 I CA 0.671 62.031 61.300 0.101 0.000 1.445 163 I CB -0.048 38.019 38.000 0.113 0.000 1.175 163 I HN 0.299 nan 8.210 nan 0.000 0.447 164 S N 1.564 117.350 115.700 0.142 0.000 2.419 164 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 164 S C -0.597 174.138 174.600 0.225 0.000 1.016 164 S CA 0.705 59.013 58.200 0.180 0.000 0.974 164 S CB -1.663 61.532 63.200 -0.009 0.000 0.786 164 S HN 0.224 nan 8.310 nan 0.000 0.492 165 P HA -0.026 nan 4.420 nan 0.000 0.222 165 P C 1.489 178.887 177.300 0.164 0.000 1.147 165 P CA 0.884 64.083 63.100 0.164 0.000 0.790 165 P CB -0.141 31.643 31.700 0.141 0.000 0.780 166 Q N -1.529 118.345 119.800 0.124 0.000 2.234 166 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 166 Q C 1.581 177.557 176.000 -0.040 0.000 0.980 166 Q CA 1.526 57.330 55.803 0.001 0.000 0.869 166 Q CB -0.848 27.806 28.738 -0.140 0.000 0.912 166 Q HN 0.476 nan 8.270 nan 0.000 0.436 167 Y N -0.994 119.320 120.300 0.023 0.000 2.544 167 Y HA 0.045 4.595 4.550 -0.000 0.000 0.286 167 Y C 1.776 177.688 175.900 0.021 0.000 1.141 167 Y CA 0.553 58.657 58.100 0.007 0.000 1.299 167 Y CB 0.373 38.815 38.460 -0.030 0.000 1.030 167 Y HN -0.012 nan 8.280 nan 0.000 0.543 168 L N -2.725 118.619 121.223 0.202 0.000 3.227 168 L HA 0.320 4.660 4.340 -0.000 0.000 0.287 168 L C 2.125 179.145 176.870 0.249 0.000 1.161 168 L CA 0.466 55.432 54.840 0.209 0.000 1.048 168 L CB -0.162 41.977 42.059 0.133 0.000 1.541 168 L HN -0.041 nan 8.230 nan 0.000 0.590 169 A N 1.224 124.177 122.820 0.221 0.000 1.978 169 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 169 A C 1.876 179.583 177.584 0.206 0.000 1.170 169 A CA 2.078 54.278 52.037 0.271 0.000 0.636 169 A CB -0.519 18.683 19.000 0.336 0.000 0.810 169 A HN 0.604 nan 8.150 nan 0.000 0.448 170 D N 0.092 120.588 120.400 0.159 0.000 2.309 170 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 170 D C 1.387 177.742 176.300 0.090 0.000 0.968 170 D CA 0.950 55.023 54.000 0.121 0.000 0.882 170 D CB -0.379 40.478 40.800 0.096 0.000 0.918 170 D HN 0.519 nan 8.370 nan 0.000 0.503 171 L N 0.130 121.410 121.223 0.094 0.000 2.640 171 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 171 L C 0.359 177.156 176.870 -0.123 0.000 1.123 171 L CA -0.198 54.664 54.840 0.035 0.000 0.900 171 L CB 0.950 43.092 42.059 0.139 0.000 1.146 171 L HN -0.193 nan 8.230 nan 0.000 0.484 172 V N -0.646 119.153 119.914 -0.192 0.000 2.472 172 V HA 0.206 4.326 4.120 -0.000 0.000 0.290 172 V C 0.824 176.592 176.094 -0.544 0.000 1.037 172 V CA 0.080 62.085 62.300 -0.492 0.000 0.908 172 V CB 1.784 33.161 31.823 -0.743 0.000 0.985 172 V HN 0.093 nan 8.190 nan 0.000 0.454 173 S N 3.310 118.766 115.700 -0.406 0.000 2.512 173 S HA 0.328 4.798 4.470 -0.000 0.000 0.216 173 S C -0.245 174.332 174.600 -0.038 0.000 1.006 173 S CA 0.083 58.185 58.200 -0.162 0.000 0.915 173 S CB 0.231 63.407 63.200 -0.040 0.000 0.824 173 S HN 0.631 nan 8.310 nan 0.000 0.497 174 F N 0.823 120.553 119.950 -0.367 0.000 2.615 174 F HA 0.649 5.176 4.527 -0.000 0.000 0.312 174 F C -0.659 175.023 175.800 -0.195 0.000 1.119 174 F CA -0.694 57.252 58.000 -0.090 0.000 0.979 174 F CB 0.869 39.886 39.000 0.029 0.000 1.266 174 F HN -0.059 nan 8.300 nan 0.000 0.444 175 G N 3.299 111.596 108.800 -0.838 0.000 2.513 175 G HA2 0.720 4.680 3.960 -0.000 0.000 0.317 175 G HA3 0.720 4.680 3.960 -0.000 0.000 0.317 175 G C -1.712 172.412 174.900 -1.292 0.000 1.277 175 G CA -0.579 44.073 45.100 -0.747 0.000 0.955 175 G HN 0.990 nan 8.290 nan 0.000 0.484 176 A N 2.278 124.537 122.820 -0.935 0.000 2.324 176 A HA 0.761 5.081 4.320 -0.000 0.000 0.330 176 A C -0.306 177.023 177.584 -0.425 0.000 1.165 176 A CA -0.629 51.064 52.037 -0.573 0.000 0.813 176 A CB 0.832 19.757 19.000 -0.125 0.000 1.197 176 A HN 0.557 nan 8.150 nan 0.000 0.484 177 I N 2.480 122.779 120.570 -0.452 0.000 2.339 177 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 177 I C 1.067 177.096 176.117 -0.146 0.000 0.994 177 I CA -0.057 61.056 61.300 -0.313 0.000 1.191 177 I CB 0.609 38.358 38.000 -0.417 0.000 1.343 177 I HN 0.756 nan 8.210 nan 0.000 0.458 178 G N 3.760 112.483 108.800 -0.129 0.000 2.606 178 G HA2 0.348 4.308 3.960 -0.000 0.000 0.252 178 G HA3 0.348 4.308 3.960 -0.000 0.000 0.252 178 G C 0.987 175.852 174.900 -0.058 0.000 1.206 178 G CA 0.135 45.185 45.100 -0.083 0.000 0.861 178 G HN 0.777 nan 8.290 nan 0.000 0.561 179 A N 0.886 123.682 122.820 -0.040 0.000 1.948 179 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 179 A C 2.348 179.916 177.584 -0.027 0.000 1.177 179 A CA 1.574 53.604 52.037 -0.012 0.000 0.636 179 A CB -0.253 18.743 19.000 -0.007 0.000 0.815 179 A HN 0.652 nan 8.150 nan 0.000 0.449 180 R N -0.932 119.536 120.500 -0.054 0.000 2.299 180 R HA 0.010 4.350 4.340 -0.000 0.000 0.197 180 R C 1.057 177.291 176.300 -0.110 0.000 0.971 180 R CA 1.276 57.339 56.100 -0.063 0.000 1.030 180 R CB -0.008 30.256 30.300 -0.059 0.000 0.932 180 R HN 0.707 nan 8.270 nan 0.000 0.477 181 T N -5.602 108.855 114.554 -0.162 0.000 3.058 181 T HA 0.106 4.456 4.350 -0.000 0.000 0.278 181 T C 1.432 176.055 174.700 -0.129 0.000 0.974 181 T CA -0.228 61.696 62.100 -0.294 0.000 0.893 181 T CB 0.644 69.035 68.868 -0.795 0.000 1.138 181 T HN -0.176 nan 8.240 nan 0.000 0.529 182 T N 2.407 116.962 114.554 0.001 0.000 2.833 182 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 182 T C 1.624 176.333 174.700 0.015 0.000 1.054 182 T CA 1.331 63.520 62.100 0.149 0.000 1.135 182 T CB -0.213 68.744 68.868 0.148 0.000 0.869 182 T HN 0.505 nan 8.240 nan 0.000 0.466 183 E N 0.761 120.950 120.200 -0.019 0.000 2.435 183 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 183 E C 0.702 177.288 176.600 -0.023 0.000 1.029 183 E CA -0.184 56.193 56.400 -0.038 0.000 0.865 183 E CB 0.191 29.873 29.700 -0.030 0.000 0.833 183 E HN 0.213 nan 8.360 nan 0.000 0.510 184 S N 0.539 116.243 115.700 0.007 0.000 2.505 184 S HA -0.010 4.460 4.470 -0.000 0.000 0.276 184 S C 0.866 175.492 174.600 0.043 0.000 1.274 184 S CA -0.286 57.945 58.200 0.051 0.000 1.053 184 S CB 1.412 64.700 63.200 0.147 0.000 0.919 184 S HN 0.207 nan 8.310 nan 0.000 0.490 185 Q N 3.888 123.682 119.800 -0.010 0.000 2.181 185 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 185 Q C 1.559 177.475 176.000 -0.141 0.000 0.980 185 Q CA 1.617 57.379 55.803 -0.068 0.000 0.862 185 Q CB -0.166 28.541 28.738 -0.053 0.000 0.905 185 Q HN 0.914 nan 8.270 nan 0.000 0.429 186 L N -0.881 120.271 121.223 -0.118 0.000 2.201 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 186 L C 1.781 178.412 176.870 -0.399 0.000 1.105 186 L CA 1.076 55.741 54.840 -0.291 0.000 0.775 186 L CB -0.346 41.554 42.059 -0.265 0.000 0.913 186 L HN 0.350 nan 8.230 nan 0.000 0.440 187 H N -0.744 118.237 119.070 -0.150 0.000 2.448 187 H HA 0.025 4.581 4.556 -0.000 0.000 0.292 187 H C 2.361 177.670 175.328 -0.031 0.000 1.035 187 H CA 0.741 56.734 56.048 -0.091 0.000 1.349 187 H CB 0.145 29.899 29.762 -0.013 0.000 1.425 187 H HN 0.087 nan 8.280 nan 0.000 0.539 188 R N 0.635 121.178 120.500 0.072 0.000 2.081 188 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 188 R C 1.987 178.134 176.300 -0.254 0.000 1.131 188 R CA 1.486 57.592 56.100 0.010 0.000 0.960 188 R CB -0.045 30.180 30.300 -0.124 0.000 0.856 188 R HN 0.458 nan 8.270 nan 0.000 0.436 189 E N 0.498 120.393 120.200 -0.507 0.000 2.038 189 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 189 E C 1.921 178.216 176.600 -0.508 0.000 1.000 189 E CA 1.312 57.271 56.400 -0.734 0.000 0.803 189 E CB -0.151 28.904 29.700 -1.075 0.000 0.750 189 E HN 0.106 nan 8.360 nan 0.000 0.448 190 L N 0.947 121.876 121.223 -0.489 0.000 1.989 190 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 190 L C 2.211 178.995 176.870 -0.144 0.000 1.071 190 L CA 2.272 56.942 54.840 -0.282 0.000 0.749 190 L CB -0.677 41.211 42.059 -0.284 0.000 0.890 190 L HN 0.078 nan 8.230 nan 0.000 0.431 191 A N -0.882 121.869 122.820 -0.114 0.000 1.978 191 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 191 A C 2.443 179.997 177.584 -0.051 0.000 1.170 191 A CA 1.967 53.944 52.037 -0.099 0.000 0.636 191 A CB -1.173 17.826 19.000 -0.001 0.000 0.810 191 A HN 0.711 nan 8.150 nan 0.000 0.448 192 S N -1.066 114.643 115.700 0.015 0.000 2.474 192 S HA 0.103 4.573 4.470 -0.000 0.000 0.235 192 S C 1.535 176.171 174.600 0.062 0.000 0.997 192 S CA 1.181 59.438 58.200 0.095 0.000 0.949 192 S CB -0.440 62.910 63.200 0.250 0.000 0.766 192 S HN 0.709 nan 8.310 nan 0.000 0.517 193 G N 0.348 109.169 108.800 0.034 0.000 3.192 193 G HA2 0.442 4.402 3.960 -0.000 0.000 0.239 193 G HA3 0.442 4.402 3.960 -0.000 0.000 0.239 193 G C 0.143 174.979 174.900 -0.107 0.000 1.084 193 G CA -0.507 44.598 45.100 0.007 0.000 0.784 193 G HN 0.424 nan 8.290 nan 0.000 0.540 194 L N 1.155 122.234 121.223 -0.239 0.000 2.371 194 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 194 L C 0.956 177.492 176.870 -0.555 0.000 1.124 194 L CA -0.444 54.074 54.840 -0.536 0.000 0.816 194 L CB 1.733 43.244 42.059 -0.913 0.000 1.129 194 L HN -0.051 nan 8.230 nan 0.000 0.448 195 S N 2.564 117.954 115.700 -0.517 0.000 2.803 195 S HA 0.222 4.692 4.470 -0.000 0.000 0.228 195 S C -0.426 174.173 174.600 -0.001 0.000 0.953 195 S CA -0.115 57.998 58.200 -0.145 0.000 0.983 195 S CB -0.763 62.477 63.200 0.067 0.000 0.784 195 S HN 0.455 nan 8.310 nan 0.000 0.498 196 F N -2.153 117.849 119.950 0.086 0.000 2.686 196 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 196 F C -3.543 172.341 175.800 0.141 0.000 1.128 196 F CA -3.411 54.655 58.000 0.109 0.000 0.946 196 F CB -0.058 38.982 39.000 0.066 0.000 1.336 196 F HN -0.338 nan 8.300 nan 0.000 0.457 197 P HA 0.315 nan 4.420 nan 0.000 0.269 197 P C -1.098 176.436 177.300 0.390 0.000 1.209 197 P CA -0.163 63.221 63.100 0.474 0.000 0.776 197 P CB 1.104 33.140 31.700 0.560 0.000 0.876 198 V N 2.618 122.632 119.914 0.166 0.000 2.577 198 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 198 V C 0.448 176.176 176.094 -0.611 0.000 1.042 198 V CA -0.504 61.638 62.300 -0.265 0.000 0.872 198 V CB 2.001 33.593 31.823 -0.385 0.000 0.998 198 V HN 0.692 nan 8.190 nan 0.000 0.423 199 G N 3.355 111.687 108.800 -0.780 0.000 2.335 199 G HA2 0.633 4.593 3.960 -0.000 0.000 0.316 199 G HA3 0.633 4.593 3.960 -0.000 0.000 0.316 199 G C -1.096 173.464 174.900 -0.567 0.000 1.129 199 G CA -0.292 44.214 45.100 -0.991 0.000 0.899 199 G HN 0.420 nan 8.290 nan 0.000 0.448 200 F N 1.947 121.740 119.950 -0.260 0.000 2.391 200 F HA 0.335 4.862 4.527 -0.000 0.000 0.359 200 F C 1.114 176.884 175.800 -0.051 0.000 1.122 200 F CA -0.547 57.381 58.000 -0.119 0.000 1.120 200 F CB 1.615 40.566 39.000 -0.081 0.000 1.142 200 F HN 0.182 nan 8.300 nan 0.000 0.483 201 K N 3.926 124.403 120.400 0.128 0.000 2.382 201 K HA 0.038 4.358 4.320 -0.000 0.000 0.275 201 K C 0.496 177.165 176.600 0.114 0.000 1.009 201 K CA -0.354 55.999 56.287 0.109 0.000 0.970 201 K CB 0.407 32.939 32.500 0.054 0.000 0.934 201 K HN 0.735 nan 8.250 nan 0.000 0.479 202 N N 0.529 119.290 118.700 0.102 0.000 2.340 202 N HA -0.027 4.713 4.740 -0.000 0.000 0.236 202 N C 0.298 175.842 175.510 0.055 0.000 1.296 202 N CA -0.449 52.648 53.050 0.077 0.000 0.896 202 N CB 0.339 38.873 38.487 0.078 0.000 1.127 202 N HN 0.512 nan 8.380 nan 0.000 0.442 203 G N -1.067 107.757 108.800 0.039 0.000 2.606 203 G HA2 0.103 4.063 3.960 -0.000 0.000 0.252 203 G HA3 0.103 4.063 3.960 -0.000 0.000 0.252 203 G C 1.269 176.187 174.900 0.030 0.000 1.206 203 G CA -0.008 45.107 45.100 0.025 0.000 0.861 203 G HN 0.744 nan 8.290 nan 0.000 0.561 204 T N -1.821 112.746 114.554 0.022 0.000 3.025 204 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 204 T C 1.499 176.218 174.700 0.031 0.000 1.126 204 T CA 1.497 63.614 62.100 0.029 0.000 1.105 204 T CB -0.098 68.784 68.868 0.022 0.000 0.884 204 T HN 0.597 nan 8.240 nan 0.000 0.522 205 D N 1.291 121.706 120.400 0.025 0.000 2.363 205 D HA 0.127 4.766 4.640 -0.000 0.000 0.226 205 D C 1.667 177.985 176.300 0.029 0.000 1.020 205 D CA 0.671 54.686 54.000 0.024 0.000 0.892 205 D CB -0.858 39.952 40.800 0.017 0.000 0.900 205 D HN 0.599 nan 8.370 nan 0.000 0.531 206 G N 0.267 109.090 108.800 0.038 0.000 2.159 206 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 206 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 206 G C 0.408 175.331 174.900 0.038 0.000 0.977 206 G CA 0.676 45.803 45.100 0.044 0.000 0.652 206 G HN 0.825 nan 8.290 nan 0.000 0.531 207 T N -1.716 112.857 114.554 0.031 0.000 2.945 207 T HA 0.736 5.086 4.350 -0.000 0.000 0.286 207 T C 1.456 176.175 174.700 0.032 0.000 1.025 207 T CA -0.451 61.666 62.100 0.027 0.000 1.039 207 T CB 1.776 70.655 68.868 0.017 0.000 1.068 207 T HN 0.346 nan 8.240 nan 0.000 0.497 208 L N 0.807 122.050 121.223 0.032 0.000 2.477 208 L HA 0.177 4.517 4.340 -0.000 0.000 0.220 208 L C 2.027 178.910 176.870 0.021 0.000 1.106 208 L CA -0.001 54.862 54.840 0.038 0.000 0.851 208 L CB -0.816 41.271 42.059 0.047 0.000 0.994 208 L HN 0.568 nan 8.230 nan 0.000 0.462 209 N N 1.324 120.030 118.700 0.010 0.000 2.094 209 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 209 N C 1.959 177.456 175.510 -0.023 0.000 1.023 209 N CA 1.777 54.826 53.050 -0.003 0.000 0.857 209 N CB -0.650 37.835 38.487 -0.004 0.000 1.013 209 N HN 0.342 nan 8.380 nan 0.000 0.426 210 V N -2.084 117.815 119.914 -0.024 0.000 2.626 210 V HA 0.026 4.146 4.120 -0.000 0.000 0.252 210 V C 2.018 178.058 176.094 -0.091 0.000 1.067 210 V CA 1.630 63.899 62.300 -0.053 0.000 1.081 210 V CB -1.101 30.700 31.823 -0.037 0.000 0.686 210 V HN 0.288 nan 8.190 nan 0.000 0.468 211 A N 0.321 123.113 122.820 -0.047 0.000 1.930 211 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 211 A C 2.324 179.851 177.584 -0.096 0.000 1.176 211 A CA 1.617 53.622 52.037 -0.052 0.000 0.632 211 A CB -0.630 18.410 19.000 0.067 0.000 0.819 211 A HN 0.403 nan 8.150 nan 0.000 0.445 212 V N 0.998 120.889 119.914 -0.039 0.000 2.255 212 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 212 V C 2.177 178.225 176.094 -0.077 0.000 1.051 212 V CA 2.391 64.675 62.300 -0.027 0.000 1.018 212 V CB -0.886 30.939 31.823 0.003 0.000 0.641 212 V HN 0.491 nan 8.190 nan 0.000 0.445 213 D N 0.442 120.786 120.400 -0.094 0.000 2.158 213 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 213 D C 2.170 178.347 176.300 -0.204 0.000 0.995 213 D CA 1.761 55.695 54.000 -0.111 0.000 0.846 213 D CB -0.368 40.373 40.800 -0.098 0.000 0.941 213 D HN 0.475 nan 8.370 nan 0.000 0.456 214 A N 0.163 122.754 122.820 -0.381 0.000 1.898 214 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 214 A C 2.511 179.634 177.584 -0.767 0.000 1.181 214 A CA 1.128 52.698 52.037 -0.780 0.000 0.620 214 A CB -0.811 17.330 19.000 -1.431 0.000 0.819 214 A HN 0.353 nan 8.150 nan 0.000 0.442 215 C N -0.785 118.228 119.300 -0.479 0.000 2.440 215 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 215 C C 2.870 177.857 174.990 -0.005 0.000 1.295 215 C CA 0.983 59.934 59.018 -0.113 0.000 1.738 215 C CB -1.028 26.746 27.740 0.057 0.000 1.987 215 C HN 0.577 nan 8.230 nan 0.000 0.492 216 Q N 0.917 120.709 119.800 -0.013 0.000 2.050 216 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 216 Q C 2.553 178.675 176.000 0.204 0.000 0.980 216 Q CA 2.090 57.947 55.803 0.090 0.000 0.840 216 Q CB -0.792 27.986 28.738 0.066 0.000 0.898 216 Q HN 0.722 nan 8.270 nan 0.000 0.424 217 A N 0.865 123.734 122.820 0.082 0.000 1.898 217 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 217 A C 2.259 180.037 177.584 0.324 0.000 1.181 217 A CA 1.769 53.899 52.037 0.154 0.000 0.620 217 A CB -0.588 18.412 19.000 -0.001 0.000 0.819 217 A HN 0.354 nan 8.150 nan 0.000 0.442 218 A N -0.493 122.427 122.820 0.166 0.000 2.067 218 A HA 0.308 4.628 4.320 -0.000 0.000 0.219 218 A C 2.232 179.950 177.584 0.224 0.000 1.158 218 A CA 1.520 53.687 52.037 0.216 0.000 0.661 218 A CB -0.619 18.556 19.000 0.293 0.000 0.801 218 A HN 0.969 nan 8.150 nan 0.000 0.452 219 A N -1.093 121.840 122.820 0.188 0.000 2.119 219 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 219 A C 1.021 178.601 177.584 -0.006 0.000 1.152 219 A CA 0.007 52.083 52.037 0.065 0.000 0.708 219 A CB -0.432 18.569 19.000 0.001 0.000 0.805 219 A HN 0.639 nan 8.150 nan 0.000 0.460 220 H N -0.152 118.967 119.070 0.083 0.000 2.505 220 H HA 0.268 4.824 4.556 -0.000 0.000 0.355 220 H C 0.173 175.494 175.328 -0.010 0.000 1.179 220 H CA 0.084 56.125 56.048 -0.011 0.000 1.343 220 H CB 1.103 30.795 29.762 -0.116 0.000 1.501 220 H HN 0.268 nan 8.280 nan 0.000 0.569 221 S N 1.579 117.300 115.700 0.034 0.000 2.564 221 S HA 0.074 4.544 4.470 -0.000 0.000 0.278 221 S C -0.427 174.109 174.600 -0.107 0.000 1.333 221 S CA -0.353 57.853 58.200 0.011 0.000 1.048 221 S CB 0.081 63.278 63.200 -0.003 0.000 0.900 221 S HN 0.502 nan 8.310 nan 0.000 0.505 222 H N 2.313 121.450 119.070 0.112 0.000 2.797 222 H HA 0.407 4.963 4.556 -0.000 0.000 0.372 222 H C -0.760 174.593 175.328 0.042 0.000 1.168 222 H CA -0.665 55.518 56.048 0.225 0.000 1.163 222 H CB 1.553 31.528 29.762 0.355 0.000 1.778 222 H HN 0.713 nan 8.280 nan 0.000 0.551 223 H N 2.043 121.252 119.070 0.231 0.000 2.547 223 H HA 0.291 4.847 4.556 -0.000 0.000 0.342 223 H C -0.862 174.557 175.328 0.151 0.000 1.048 223 H CA -0.474 55.587 56.048 0.022 0.000 1.204 223 H CB 1.480 31.243 29.762 0.001 0.000 1.493 223 H HN 0.448 nan 8.280 nan 0.000 0.511 224 F N -0.574 119.439 119.950 0.105 0.000 2.741 224 F HA 0.450 4.977 4.527 0.000 0.000 0.311 224 F C -1.225 174.591 175.800 0.027 0.000 1.149 224 F CA -1.396 56.640 58.000 0.061 0.000 0.930 224 F CB 1.041 40.061 39.000 0.034 0.000 1.312 224 F HN 0.206 nan 8.300 nan 0.000 0.450 225 M N 1.773 121.506 119.600 0.223 0.000 2.217 225 M HA 0.601 5.081 4.480 -0.000 0.000 0.354 225 M C 0.229 176.663 176.300 0.223 0.000 1.225 225 M CA 0.267 55.639 55.300 0.119 0.000 1.137 225 M CB 0.894 33.548 32.600 0.090 0.000 1.576 225 M HN 0.959 nan 8.290 nan 0.000 0.461 226 G N 1.402 110.265 108.800 0.104 0.000 2.692 226 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 226 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 226 G C -1.612 173.320 174.900 0.054 0.000 1.423 226 G CA -0.658 44.524 45.100 0.138 0.000 0.843 226 G HN 0.515 nan 8.290 nan 0.000 0.486 227 V N 1.206 121.152 119.914 0.053 0.000 2.546 227 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 227 V C 1.170 177.264 176.094 0.000 0.000 1.050 227 V CA -0.106 62.209 62.300 0.024 0.000 0.981 227 V CB 1.044 32.887 31.823 0.034 0.000 0.990 227 V HN 1.080 nan 8.190 nan 0.000 0.474 228 T N 1.788 116.334 114.554 -0.013 0.000 2.824 228 T HA 0.306 4.656 4.350 -0.000 0.000 0.277 228 T C 1.001 175.677 174.700 -0.040 0.000 0.975 228 T CA -0.656 61.429 62.100 -0.024 0.000 0.966 228 T CB 0.800 69.657 68.868 -0.019 0.000 1.054 228 T HN 0.582 nan 8.240 nan 0.000 0.533 229 K N -0.365 120.018 120.400 -0.029 0.000 2.211 229 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 229 K C 1.428 178.056 176.600 0.046 0.000 1.047 229 K CA 1.326 57.593 56.287 -0.034 0.000 0.935 229 K CB -0.328 32.178 32.500 0.009 0.000 0.728 229 K HN 0.596 nan 8.250 nan 0.000 0.452 230 H N -0.558 118.460 119.070 -0.086 0.000 2.536 230 H HA 0.118 4.674 4.556 -0.000 0.000 0.276 230 H C 0.916 176.209 175.328 -0.058 0.000 1.019 230 H CA 0.421 56.429 56.048 -0.066 0.000 1.159 230 H CB 0.241 29.976 29.762 -0.045 0.000 1.373 230 H HN 0.442 nan 8.280 nan 0.000 0.584 231 G N 0.457 109.260 108.800 0.005 0.000 2.147 231 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 231 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 231 G C 0.279 175.186 174.900 0.012 0.000 1.005 231 G CA 0.489 45.584 45.100 -0.008 0.000 0.713 231 G HN 0.524 nan 8.290 nan 0.000 0.515 232 V N -2.841 117.084 119.914 0.017 0.000 2.769 232 V HA 0.968 5.088 4.120 -0.000 0.000 0.312 232 V C 0.548 176.642 176.094 0.001 0.000 1.058 232 V CA -0.655 61.649 62.300 0.007 0.000 0.952 232 V CB 1.754 33.583 31.823 0.009 0.000 1.019 232 V HN 1.723 nan 8.190 nan 0.000 0.445 233 A N 2.423 125.242 122.820 -0.003 0.000 2.388 233 A HA 0.908 5.228 4.320 -0.000 0.000 0.257 233 A C 0.372 177.949 177.584 -0.011 0.000 1.095 233 A CA 0.320 52.357 52.037 -0.000 0.000 0.791 233 A CB 0.275 19.276 19.000 0.002 0.000 1.029 233 A HN 2.389 nan 8.150 nan 0.000 0.489 234 A N 1.599 124.407 122.820 -0.020 0.000 2.567 234 A HA 0.719 5.039 4.320 -0.000 0.000 0.289 234 A C -0.842 176.708 177.584 -0.057 0.000 1.177 234 A CA -0.628 51.386 52.037 -0.038 0.000 0.694 234 A CB 0.550 19.520 19.000 -0.051 0.000 1.292 234 A HN 0.741 nan 8.150 nan 0.000 0.425 235 I N 1.511 122.038 120.570 -0.073 0.000 2.325 235 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 235 I C -0.061 175.939 176.117 -0.196 0.000 1.019 235 I CA 0.079 61.313 61.300 -0.109 0.000 1.302 235 I CB 1.593 39.562 38.000 -0.053 0.000 1.401 235 I HN 0.537 nan 8.210 nan 0.000 0.485 236 T N 4.284 118.606 114.554 -0.386 0.000 2.867 236 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 236 T C -0.039 174.306 174.700 -0.593 0.000 1.000 236 T CA -0.441 61.354 62.100 -0.508 0.000 1.042 236 T CB 1.307 69.670 68.868 -0.842 0.000 0.973 236 T HN 0.482 nan 8.240 nan 0.000 0.465 237 T N 3.016 117.306 114.554 -0.441 0.000 2.792 237 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 237 T C 0.385 174.892 174.700 -0.322 0.000 0.990 237 T CA -0.830 60.965 62.100 -0.510 0.000 0.960 237 T CB 1.226 69.814 68.868 -0.468 0.000 0.939 237 T HN 0.773 nan 8.240 nan 0.000 0.439 238 T N -0.623 113.792 114.554 -0.231 0.000 2.948 238 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 238 T C 0.926 175.595 174.700 -0.052 0.000 1.019 238 T CA -1.027 61.032 62.100 -0.067 0.000 1.013 238 T CB 1.611 70.543 68.868 0.107 0.000 1.117 238 T HN 0.598 nan 8.240 nan 0.000 0.533 239 K N -0.358 120.028 120.400 -0.023 0.000 2.367 239 K HA 0.523 4.843 4.320 -0.000 0.000 0.194 239 K C 0.850 177.449 176.600 -0.002 0.000 1.027 239 K CA -0.074 56.197 56.287 -0.025 0.000 1.075 239 K CB -0.130 32.348 32.500 -0.037 0.000 0.845 239 K HN 1.258 nan 8.250 nan 0.000 0.529 240 G N 1.392 110.217 108.800 0.043 0.000 2.788 240 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 240 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 240 G C -1.853 173.047 174.900 0.002 0.000 1.147 240 G CA -0.677 44.454 45.100 0.052 0.000 0.755 240 G HN 0.279 nan 8.290 nan 0.000 0.634 241 N N 0.852 119.564 118.700 0.021 0.000 2.518 241 N HA 0.465 5.205 4.740 -0.000 0.000 0.254 241 N C 0.973 176.468 175.510 -0.025 0.000 0.979 241 N CA -0.638 52.398 53.050 -0.023 0.000 0.930 241 N CB 1.428 39.919 38.487 0.006 0.000 1.152 241 N HN 0.542 nan 8.380 nan 0.000 0.505 242 E N 1.103 121.208 120.200 -0.160 0.000 2.502 242 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 242 E C -0.133 176.451 176.600 -0.027 0.000 1.062 242 E CA 0.644 56.963 56.400 -0.134 0.000 0.867 242 E CB -0.161 29.402 29.700 -0.228 0.000 0.888 242 E HN 0.636 nan 8.360 nan 0.000 0.510 243 H N -0.677 118.476 119.070 0.138 0.000 2.490 243 H HA 0.335 4.891 4.556 -0.000 0.000 0.285 243 H C -0.650 174.863 175.328 0.307 0.000 1.127 243 H CA -0.880 55.292 56.048 0.206 0.000 0.993 243 H CB 0.115 29.986 29.762 0.182 0.000 1.653 243 H HN 0.090 nan 8.280 nan 0.000 0.557 244 C N 1.705 121.227 119.300 0.371 0.000 2.370 244 C HA 0.523 4.983 4.460 -0.000 0.000 0.354 244 C C -0.152 175.102 174.990 0.439 0.000 1.218 244 C CA -0.667 58.554 59.018 0.339 0.000 2.154 244 C CB -0.761 27.209 27.740 0.382 0.000 2.391 244 C HN 0.563 nan 8.230 nan 0.000 0.540 245 F N -0.100 120.024 119.950 0.291 0.000 2.662 245 F HA 0.772 5.299 4.527 -0.000 0.000 0.312 245 F C -0.939 175.021 175.800 0.267 0.000 1.113 245 F CA -1.352 56.790 58.000 0.237 0.000 0.951 245 F CB 0.265 39.376 39.000 0.185 0.000 1.344 245 F HN 0.235 nan 8.300 nan 0.000 0.462 246 V N 2.784 122.922 119.914 0.373 0.000 2.607 246 V HA 0.385 4.505 4.120 -0.000 0.000 0.289 246 V C 0.081 176.358 176.094 0.306 0.000 1.053 246 V CA -0.494 61.962 62.300 0.260 0.000 0.996 246 V CB 1.398 33.343 31.823 0.204 0.000 0.995 246 V HN 0.630 nan 8.190 nan 0.000 0.476 247 I N 5.332 126.034 120.570 0.221 0.000 2.406 247 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 247 I C -0.512 175.716 176.117 0.185 0.000 0.999 247 I CA -0.460 60.978 61.300 0.230 0.000 1.124 247 I CB 1.626 39.749 38.000 0.204 0.000 1.289 247 I HN 0.349 nan 8.210 nan 0.000 0.441 248 L N 7.296 128.633 121.223 0.189 0.000 2.278 248 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 248 L C 0.507 177.490 176.870 0.189 0.000 1.072 248 L CA -0.345 54.598 54.840 0.171 0.000 0.819 248 L CB 0.366 42.526 42.059 0.170 0.000 1.176 248 L HN 0.686 nan 8.230 nan 0.000 0.435 249 R N 1.536 122.137 120.500 0.169 0.000 2.590 249 R HA 0.456 4.796 4.340 -0.000 0.000 0.410 249 R C 0.372 176.780 176.300 0.180 0.000 1.010 249 R CA -0.117 56.097 56.100 0.190 0.000 1.155 249 R CB -0.034 30.367 30.300 0.167 0.000 1.455 249 R HN 0.612 nan 8.270 nan 0.000 0.567 250 G N -0.407 108.488 108.800 0.160 0.000 2.645 250 G HA2 0.213 4.173 3.960 -0.000 0.000 0.246 250 G HA3 0.213 4.173 3.960 -0.000 0.000 0.246 250 G C 0.266 175.228 174.900 0.103 0.000 1.322 250 G CA 0.055 45.235 45.100 0.134 0.000 0.898 250 G HN 1.300 nan 8.290 nan 0.000 0.573 251 G N -2.574 106.280 108.800 0.089 0.000 2.357 251 G HA2 0.462 4.422 3.960 -0.000 0.000 0.289 251 G HA3 0.462 4.422 3.960 -0.000 0.000 0.289 251 G C 0.485 175.417 174.900 0.053 0.000 1.302 251 G CA 0.470 45.611 45.100 0.069 0.000 0.936 251 G HN 1.054 nan 8.290 nan 0.000 0.513 252 K N -0.022 120.403 120.400 0.042 0.000 2.074 252 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 252 K C 2.285 178.901 176.600 0.026 0.000 1.048 252 K CA 1.670 57.977 56.287 0.033 0.000 0.926 252 K CB -0.068 32.448 32.500 0.026 0.000 0.713 252 K HN 0.403 nan 8.250 nan 0.000 0.444 253 K N 0.505 120.919 120.400 0.024 0.000 2.515 253 K HA -0.071 4.249 4.320 -0.000 0.000 0.196 253 K C 0.201 176.808 176.600 0.013 0.000 1.038 253 K CA 0.706 57.003 56.287 0.016 0.000 0.967 253 K CB 0.103 32.611 32.500 0.014 0.000 0.780 253 K HN 0.328 nan 8.250 nan 0.000 0.483 254 G N -0.285 108.528 108.800 0.022 0.000 2.381 254 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.672 254 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.672 254 G C -0.535 174.381 174.900 0.026 0.000 1.324 254 G CA -0.534 44.576 45.100 0.016 0.000 0.975 254 G HN 0.184 nan 8.290 nan 0.000 0.593 255 T N -1.423 113.142 114.554 0.018 0.000 2.856 255 T HA 0.466 4.816 4.350 -0.000 0.000 0.306 255 T C 0.614 175.281 174.700 -0.054 0.000 1.062 255 T CA 0.543 62.667 62.100 0.041 0.000 1.083 255 T CB 1.128 70.045 68.868 0.083 0.000 0.984 255 T HN 1.785 nan 8.240 nan 0.000 0.542 256 N N 0.124 118.833 118.700 0.015 0.000 2.646 256 N HA 0.116 4.856 4.740 -0.000 0.000 0.296 256 N C -0.391 175.141 175.510 0.037 0.000 1.886 256 N CA -0.900 52.133 53.050 -0.029 0.000 0.855 256 N CB -0.532 37.977 38.487 0.037 0.000 1.336 256 N HN 0.873 nan 8.380 nan 0.000 0.496 257 Y N -1.813 118.515 120.300 0.047 0.000 2.467 257 Y HA 0.392 4.942 4.550 -0.000 0.000 0.250 257 Y C -0.017 175.899 175.900 0.028 0.000 1.155 257 Y CA -1.115 57.015 58.100 0.051 0.000 1.249 257 Y CB -0.053 38.430 38.460 0.039 0.000 1.146 257 Y HN 0.026 nan 8.280 nan 0.000 0.524 258 D N 0.967 121.203 120.400 -0.274 0.000 2.451 258 D HA 0.246 4.886 4.640 -0.000 0.000 0.259 258 D C 1.319 177.592 176.300 -0.045 0.000 1.201 258 D CA 0.145 54.052 54.000 -0.155 0.000 1.028 258 D CB 1.467 42.095 40.800 -0.286 0.000 1.095 258 D HN 0.161 nan 8.370 nan 0.000 0.539 259 A N 0.188 122.994 122.820 -0.023 0.000 1.902 259 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 259 A C 2.050 179.628 177.584 -0.011 0.000 1.181 259 A CA 2.302 54.338 52.037 -0.003 0.000 0.623 259 A CB -0.685 18.316 19.000 0.002 0.000 0.818 259 A HN 0.601 nan 8.150 nan 0.000 0.443 260 K N 0.415 120.797 120.400 -0.030 0.000 2.026 260 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 260 K C 2.138 178.725 176.600 -0.020 0.000 1.048 260 K CA 2.101 58.373 56.287 -0.025 0.000 0.929 260 K CB -0.571 31.907 32.500 -0.036 0.000 0.713 260 K HN 0.337 nan 8.250 nan 0.000 0.439 261 S N -0.224 115.454 115.700 -0.036 0.000 2.370 261 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 261 S C 1.926 176.534 174.600 0.013 0.000 1.033 261 S CA 1.365 59.553 58.200 -0.020 0.000 1.011 261 S CB -0.340 62.832 63.200 -0.046 0.000 0.852 261 S HN 0.150 nan 8.310 nan 0.000 0.457 262 V N 1.841 121.768 119.914 0.021 0.000 2.343 262 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 262 V C 2.620 178.735 176.094 0.034 0.000 1.051 262 V CA 1.684 64.009 62.300 0.042 0.000 1.036 262 V CB -1.159 30.694 31.823 0.051 0.000 0.654 262 V HN 0.538 nan 8.190 nan 0.000 0.451 263 A N -0.647 122.186 122.820 0.021 0.000 1.902 263 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 263 A C 2.191 179.787 177.584 0.019 0.000 1.181 263 A CA 1.897 53.945 52.037 0.019 0.000 0.623 263 A CB -0.497 18.509 19.000 0.010 0.000 0.818 263 A HN 0.602 nan 8.150 nan 0.000 0.443 264 E N -0.437 119.772 120.200 0.015 0.000 2.110 264 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 264 E C 2.327 178.942 176.600 0.026 0.000 0.988 264 E CA 0.872 57.282 56.400 0.016 0.000 0.804 264 E CB -0.246 29.460 29.700 0.011 0.000 0.745 264 E HN 0.629 nan 8.360 nan 0.000 0.458 265 A N 1.650 124.491 122.820 0.035 0.000 1.873 265 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 265 A C 1.967 179.580 177.584 0.048 0.000 1.186 265 A CA 1.505 53.571 52.037 0.048 0.000 0.616 265 A CB -0.295 18.744 19.000 0.064 0.000 0.823 265 A HN 0.045 nan 8.150 nan 0.000 0.442 266 K N -0.161 120.267 120.400 0.045 0.000 2.103 266 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 266 K C 2.157 178.779 176.600 0.036 0.000 1.048 266 K CA 1.178 57.491 56.287 0.043 0.000 0.930 266 K CB -0.343 32.180 32.500 0.038 0.000 0.716 266 K HN 0.449 nan 8.250 nan 0.000 0.444 267 A N 1.767 124.605 122.820 0.030 0.000 2.019 267 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 267 A C 1.957 179.556 177.584 0.026 0.000 1.164 267 A CA 1.547 53.599 52.037 0.025 0.000 0.644 267 A CB -0.424 18.588 19.000 0.019 0.000 0.805 267 A HN 0.531 nan 8.150 nan 0.000 0.449 268 Q N -0.597 119.221 119.800 0.030 0.000 2.319 268 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 268 Q C -0.106 175.915 176.000 0.035 0.000 0.896 268 Q CA -0.206 55.614 55.803 0.029 0.000 0.942 268 Q CB -0.262 28.491 28.738 0.025 0.000 1.083 268 Q HN 0.514 nan 8.270 nan 0.000 0.510 269 L N 3.589 124.838 121.223 0.043 0.000 2.361 269 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 269 L C -1.997 174.900 176.870 0.044 0.000 1.113 269 L CA -1.968 52.902 54.840 0.050 0.000 0.849 269 L CB 0.114 42.211 42.059 0.062 0.000 1.155 269 L HN 0.031 nan 8.230 nan 0.000 0.452 270 P HA 0.077 nan 4.420 nan 0.000 0.271 270 P C -0.339 176.986 177.300 0.040 0.000 1.233 270 P CA -0.425 62.698 63.100 0.038 0.000 0.789 270 P CB 0.513 32.237 31.700 0.040 0.000 0.951 271 A N 1.158 123.998 122.820 0.033 0.000 2.520 271 A HA 0.394 4.714 4.320 -0.000 0.000 0.235 271 A C 1.527 179.132 177.584 0.036 0.000 1.065 271 A CA 0.794 52.850 52.037 0.032 0.000 0.764 271 A CB -1.343 17.672 19.000 0.025 0.000 1.002 271 A HN 0.919 nan 8.150 nan 0.000 0.502 272 G N 0.766 109.590 108.800 0.039 0.000 2.199 272 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 272 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 272 G C 0.620 175.558 174.900 0.064 0.000 0.982 272 G CA 0.491 45.618 45.100 0.044 0.000 0.632 272 G HN 1.208 nan 8.290 nan 0.000 0.529 273 S N 1.210 116.952 115.700 0.069 0.000 2.579 273 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 273 S C 0.699 175.362 174.600 0.106 0.000 1.345 273 S CA -0.358 57.899 58.200 0.095 0.000 1.031 273 S CB 0.612 63.867 63.200 0.092 0.000 0.892 273 S HN 0.480 nan 8.310 nan 0.000 0.529 274 N N 0.553 119.342 118.700 0.147 0.000 2.413 274 N HA 0.360 5.100 4.740 -0.000 0.000 0.266 274 N C 0.512 176.091 175.510 0.115 0.000 1.238 274 N CA -0.264 52.870 53.050 0.139 0.000 0.972 274 N CB 0.415 39.028 38.487 0.211 0.000 1.210 274 N HN 0.665 nan 8.380 nan 0.000 0.547 275 G N -0.269 108.555 108.800 0.040 0.000 2.572 275 G HA2 0.413 4.373 3.960 -0.000 0.000 0.261 275 G HA3 0.413 4.373 3.960 -0.000 0.000 0.261 275 G C 0.024 174.956 174.900 0.053 0.000 1.197 275 G CA -0.448 44.664 45.100 0.021 0.000 0.870 275 G HN 0.357 nan 8.290 nan 0.000 0.548 276 L N 0.221 121.490 121.223 0.077 0.000 2.399 276 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 276 L C 0.471 177.412 176.870 0.118 0.000 1.114 276 L CA -0.432 54.495 54.840 0.145 0.000 0.804 276 L CB 1.585 43.718 42.059 0.123 0.000 1.146 276 L HN 0.481 nan 8.230 nan 0.000 0.451 277 M N 3.200 122.933 119.600 0.222 0.000 2.393 277 M HA 0.541 5.021 4.480 -0.000 0.000 0.316 277 M C -1.435 174.975 176.300 0.183 0.000 1.087 277 M CA -0.394 55.010 55.300 0.174 0.000 0.937 277 M CB 1.817 34.591 32.600 0.291 0.000 1.668 277 M HN 0.418 nan 8.290 nan 0.000 0.438 278 I N 3.518 124.176 120.570 0.147 0.000 2.339 278 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 278 I C -0.714 175.508 176.117 0.176 0.000 0.994 278 I CA -0.684 60.739 61.300 0.205 0.000 1.191 278 I CB 1.470 39.636 38.000 0.277 0.000 1.343 278 I HN 0.623 nan 8.210 nan 0.000 0.458 279 D N 5.708 126.231 120.400 0.205 0.000 2.295 279 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 279 D C 0.516 176.994 176.300 0.297 0.000 1.154 279 D CA 0.020 54.131 54.000 0.184 0.000 0.857 279 D CB 0.779 41.718 40.800 0.232 0.000 1.117 279 D HN 0.277 nan 8.370 nan 0.000 0.468 280 Y N 1.697 122.010 120.300 0.021 0.000 2.509 280 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 280 Y C 1.721 177.584 175.900 -0.061 0.000 1.133 280 Y CA 0.065 58.127 58.100 -0.064 0.000 1.283 280 Y CB -0.485 37.923 38.460 -0.086 0.000 1.001 280 Y HN 0.248 nan 8.280 nan 0.000 0.555 281 S N -2.331 113.455 115.700 0.143 0.000 2.561 281 S HA 0.419 4.889 4.470 -0.000 0.000 0.282 281 S C -0.204 174.387 174.600 -0.015 0.000 1.123 281 S CA 0.114 58.291 58.200 -0.038 0.000 1.011 281 S CB 0.268 63.317 63.200 -0.251 0.000 1.244 281 S HN 0.501 nan 8.310 nan 0.000 0.503 282 H N -0.631 118.488 119.070 0.083 0.000 1.452 282 H HA -0.236 4.320 4.556 -0.000 0.000 0.090 282 H C 1.501 176.881 175.328 0.087 0.000 1.001 282 H CA 1.285 57.381 56.048 0.080 0.000 1.901 282 H CB -1.538 28.272 29.762 0.079 0.000 2.257 282 H HN 0.710 nan 8.280 nan 0.000 0.961 283 G N -0.355 108.587 108.800 0.236 0.000 2.475 283 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 283 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 283 G C 1.318 176.316 174.900 0.163 0.000 1.125 283 G CA 1.373 46.571 45.100 0.163 0.000 0.755 283 G HN 0.546 nan 8.290 nan 0.000 0.565 284 N N 0.362 119.177 118.700 0.191 0.000 2.459 284 N HA 0.006 4.746 4.740 -0.000 0.000 0.181 284 N C 2.030 177.612 175.510 0.119 0.000 1.046 284 N CA 0.547 53.734 53.050 0.229 0.000 0.904 284 N CB 0.104 38.753 38.487 0.269 0.000 0.964 284 N HN 0.167 nan 8.380 nan 0.000 0.444 285 S N 0.410 116.149 115.700 0.066 0.000 2.558 285 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 285 S C 0.198 174.814 174.600 0.028 0.000 0.975 285 S CA -0.258 57.948 58.200 0.011 0.000 0.912 285 S CB 0.013 63.211 63.200 -0.003 0.000 0.776 285 S HN 0.257 nan 8.310 nan 0.000 0.526 286 N N 1.479 120.217 118.700 0.064 0.000 2.738 286 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 286 N C -0.461 175.072 175.510 0.039 0.000 1.047 286 N CA 0.769 53.852 53.050 0.056 0.000 0.707 286 N CB -1.012 37.507 38.487 0.053 0.000 0.937 286 N HN 0.324 nan 8.380 nan 0.000 0.545 287 K N -1.740 118.688 120.400 0.047 0.000 3.209 287 K HA -0.215 4.105 4.320 -0.000 0.000 0.289 287 K C -0.592 176.036 176.600 0.047 0.000 1.191 287 K CA 1.405 57.721 56.287 0.050 0.000 0.851 287 K CB -1.089 31.440 32.500 0.048 0.000 1.242 287 K HN 0.592 nan 8.250 nan 0.000 0.480 288 D N -0.544 119.870 120.400 0.024 0.000 2.479 288 D HA 0.199 4.839 4.640 -0.000 0.000 0.246 288 D C 0.651 176.909 176.300 -0.070 0.000 1.336 288 D CA -0.887 53.100 54.000 -0.020 0.000 0.967 288 D CB 0.277 41.025 40.800 -0.086 0.000 1.275 288 D HN -0.038 nan 8.370 nan 0.000 0.577 289 F N 3.299 123.227 119.950 -0.037 0.000 2.307 289 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 289 F C 1.524 177.298 175.800 -0.043 0.000 1.076 289 F CA 0.727 58.699 58.000 -0.047 0.000 1.383 289 F CB -0.376 38.597 39.000 -0.045 0.000 1.055 289 F HN 0.194 nan 8.300 nan 0.000 0.526 290 R N 0.621 120.490 120.500 -1.051 0.000 2.285 290 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 290 R C 1.199 177.304 176.300 -0.324 0.000 1.068 290 R CA 0.819 56.493 56.100 -0.710 0.000 1.004 290 R CB -0.678 29.216 30.300 -0.677 0.000 0.873 290 R HN 0.350 nan 8.270 nan 0.000 0.467 291 N N 1.115 119.669 118.700 -0.244 0.000 2.494 291 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 291 N C 1.378 176.769 175.510 -0.199 0.000 1.076 291 N CA 0.737 53.678 53.050 -0.182 0.000 0.908 291 N CB 0.119 38.526 38.487 -0.133 0.000 0.967 291 N HN 0.398 nan 8.380 nan 0.000 0.449 292 Q N 0.201 119.919 119.800 -0.136 0.000 2.096 292 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 292 Q C -0.731 175.140 176.000 -0.216 0.000 0.982 292 Q CA 1.322 57.057 55.803 -0.113 0.000 0.850 292 Q CB -0.786 27.992 28.738 0.067 0.000 0.901 292 Q HN 0.362 nan 8.270 nan 0.000 0.422 293 P HA -0.127 nan 4.420 nan 0.000 0.223 293 P C 0.526 177.693 177.300 -0.222 0.000 1.151 293 P CA 1.185 64.188 63.100 -0.162 0.000 0.787 293 P CB 0.054 31.691 31.700 -0.104 0.000 0.788 294 K N -0.649 119.609 120.400 -0.236 0.000 2.062 294 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 294 K C 1.896 178.286 176.600 -0.351 0.000 1.051 294 K CA 1.078 57.230 56.287 -0.226 0.000 0.941 294 K CB -0.834 31.565 32.500 -0.169 0.000 0.719 294 K HN 0.020 nan 8.250 nan 0.000 0.440 295 V N 2.293 121.854 119.914 -0.588 0.000 2.343 295 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 295 V C 2.130 177.708 176.094 -0.861 0.000 1.051 295 V CA 1.994 63.693 62.300 -1.003 0.000 1.036 295 V CB -0.740 30.369 31.823 -1.190 0.000 0.654 295 V HN 0.383 nan 8.190 nan 0.000 0.451 296 N N 0.755 118.898 118.700 -0.930 0.000 2.061 296 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 296 N C 1.497 176.843 175.510 -0.273 0.000 1.030 296 N CA 1.996 54.646 53.050 -0.667 0.000 0.856 296 N CB -0.320 37.983 38.487 -0.307 0.000 1.023 296 N HN 0.462 nan 8.380 nan 0.000 0.424 297 D N -0.557 119.714 120.400 -0.214 0.000 2.123 297 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 297 D C 1.960 178.219 176.300 -0.069 0.000 0.992 297 D CA 0.948 54.882 54.000 -0.109 0.000 0.833 297 D CB -0.372 40.373 40.800 -0.092 0.000 0.954 297 D HN 0.162 nan 8.370 nan 0.000 0.455 298 V N 0.484 120.356 119.914 -0.071 0.000 2.548 298 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 298 V C 2.540 178.663 176.094 0.049 0.000 1.055 298 V CA 0.744 63.064 62.300 0.035 0.000 1.065 298 V CB -0.072 31.868 31.823 0.195 0.000 0.681 298 V HN 0.047 nan 8.190 nan 0.000 0.462 299 V N -1.309 118.606 119.914 0.002 0.000 2.407 299 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 299 V C 2.505 178.632 176.094 0.054 0.000 1.041 299 V CA 1.862 64.199 62.300 0.061 0.000 1.040 299 V CB -0.494 31.389 31.823 0.099 0.000 0.671 299 V HN 0.616 nan 8.190 nan 0.000 0.455 300 C N -0.109 119.205 119.300 0.024 0.000 2.413 300 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 300 C C 2.823 177.824 174.990 0.017 0.000 1.248 300 C CA 1.352 60.383 59.018 0.022 0.000 1.742 300 C CB -0.825 26.917 27.740 0.003 0.000 2.017 300 C HN 0.627 nan 8.230 nan 0.000 0.481 301 E N 0.784 120.991 120.200 0.013 0.000 2.077 301 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 301 E C 2.108 178.720 176.600 0.020 0.000 0.989 301 E CA 1.494 57.902 56.400 0.013 0.000 0.800 301 E CB -0.305 29.402 29.700 0.011 0.000 0.746 301 E HN 0.704 nan 8.360 nan 0.000 0.452 302 Q N 0.098 119.916 119.800 0.031 0.000 2.016 302 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 302 Q C 2.555 178.573 176.000 0.029 0.000 0.978 302 Q CA 1.570 57.392 55.803 0.033 0.000 0.833 302 Q CB -0.136 28.630 28.738 0.047 0.000 0.895 302 Q HN 0.317 nan 8.270 nan 0.000 0.427 303 I N 0.928 121.518 120.570 0.034 0.000 2.127 303 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 303 I C 2.443 178.571 176.117 0.017 0.000 1.075 303 I CA 1.137 62.453 61.300 0.027 0.000 1.334 303 I CB -0.449 37.570 38.000 0.032 0.000 1.040 303 I HN 0.191 nan 8.210 nan 0.000 0.405 304 A N 0.331 123.160 122.820 0.015 0.000 2.024 304 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 304 A C 1.863 179.452 177.584 0.008 0.000 1.164 304 A CA 1.748 53.791 52.037 0.009 0.000 0.643 304 A CB -0.547 18.457 19.000 0.006 0.000 0.806 304 A HN 0.488 nan 8.150 nan 0.000 0.451 305 N N -1.330 117.376 118.700 0.010 0.000 2.270 305 N HA 0.199 4.939 4.740 -0.000 0.000 0.198 305 N C 0.868 176.384 175.510 0.010 0.000 1.117 305 N CA 0.931 53.986 53.050 0.009 0.000 0.845 305 N CB 0.855 39.347 38.487 0.009 0.000 0.980 305 N HN 0.613 nan 8.380 nan 0.000 0.486 306 G N 1.207 110.014 108.800 0.011 0.000 2.198 306 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.156 306 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.156 306 G C -0.209 174.699 174.900 0.013 0.000 1.012 306 G CA -0.495 44.611 45.100 0.010 0.000 0.692 306 G HN 0.249 nan 8.290 nan 0.000 0.492 307 E N 0.951 121.161 120.200 0.017 0.000 2.104 307 E HA 0.469 4.819 4.350 -0.000 0.000 0.278 307 E C 1.030 177.642 176.600 0.019 0.000 1.127 307 E CA -0.000 56.413 56.400 0.021 0.000 0.897 307 E CB -0.178 29.539 29.700 0.029 0.000 1.043 307 E HN 0.411 nan 8.360 nan 0.000 0.410 308 N N 2.961 121.671 118.700 0.016 0.000 2.325 308 N HA 0.082 4.822 4.740 -0.000 0.000 0.182 308 N C 1.025 176.542 175.510 0.012 0.000 1.088 308 N CA 0.541 53.597 53.050 0.011 0.000 0.879 308 N CB 0.419 38.911 38.487 0.009 0.000 0.983 308 N HN 0.516 nan 8.380 nan 0.000 0.471 309 A N 0.656 123.489 122.820 0.022 0.000 2.066 309 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 309 A C 0.776 178.378 177.584 0.030 0.000 1.157 309 A CA 0.415 52.469 52.037 0.028 0.000 0.670 309 A CB -0.296 18.727 19.000 0.038 0.000 0.804 309 A HN 0.172 nan 8.150 nan 0.000 0.453 310 I N 1.534 122.122 120.570 0.031 0.000 2.347 310 I HA 0.076 4.246 4.170 -0.000 0.000 0.294 310 I C 1.275 177.392 176.117 0.001 0.000 1.090 310 I CA 0.280 61.600 61.300 0.034 0.000 1.314 310 I CB 1.099 39.133 38.000 0.057 0.000 1.423 310 I HN 0.302 nan 8.210 nan 0.000 0.503 311 T N 0.729 115.263 114.554 -0.033 0.000 3.010 311 T HA 0.342 4.692 4.350 -0.000 0.000 0.257 311 T C 0.576 175.199 174.700 -0.128 0.000 1.020 311 T CA -0.191 61.858 62.100 -0.084 0.000 0.938 311 T CB 0.570 69.363 68.868 -0.124 0.000 1.049 311 T HN 0.596 nan 8.240 nan 0.000 0.522 312 G N 0.959 109.694 108.800 -0.108 0.000 2.690 312 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 312 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 312 G C -1.326 173.526 174.900 -0.080 0.000 1.399 312 G CA -0.398 44.621 45.100 -0.136 0.000 0.890 312 G HN 0.831 nan 8.290 nan 0.000 0.485 313 V N -1.381 118.444 119.914 -0.148 0.000 3.078 313 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 313 V C -0.559 175.359 176.094 -0.292 0.000 1.138 313 V CA -1.226 60.925 62.300 -0.249 0.000 1.007 313 V CB 2.024 33.572 31.823 -0.459 0.000 1.045 313 V HN 1.052 nan 8.190 nan 0.000 0.432 314 M N 3.261 122.654 119.600 -0.345 0.000 2.326 314 M HA 0.768 5.248 4.480 -0.000 0.000 0.292 314 M C -2.272 173.862 176.300 -0.276 0.000 1.081 314 M CA -0.477 54.695 55.300 -0.213 0.000 0.919 314 M CB 1.929 34.509 32.600 -0.032 0.000 1.634 314 M HN 0.806 nan 8.290 nan 0.000 0.451 315 I N 3.210 123.662 120.570 -0.197 0.000 2.582 315 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 315 I C -0.779 175.301 176.117 -0.061 0.000 1.066 315 I CA -0.644 60.580 61.300 -0.127 0.000 1.053 315 I CB 2.491 40.410 38.000 -0.135 0.000 1.241 315 I HN 0.677 nan 8.210 nan 0.000 0.421 316 E N 4.149 124.321 120.200 -0.047 0.000 2.089 316 E HA 0.399 4.749 4.350 -0.000 0.000 0.284 316 E C -0.819 175.760 176.600 -0.035 0.000 1.023 316 E CA -0.217 56.136 56.400 -0.078 0.000 0.819 316 E CB 1.666 31.291 29.700 -0.126 0.000 1.076 316 E HN 0.471 nan 8.360 nan 0.000 0.396 317 S N 3.810 119.484 115.700 -0.044 0.000 2.549 317 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 317 S C -1.079 173.478 174.600 -0.072 0.000 1.109 317 S CA -0.743 57.482 58.200 0.042 0.000 0.905 317 S CB 1.468 64.781 63.200 0.190 0.000 1.081 317 S HN 0.467 nan 8.310 nan 0.000 0.477 318 N N 1.760 120.496 118.700 0.061 0.000 2.972 318 N HA 0.491 5.231 4.740 -0.000 0.000 0.262 318 N C 0.962 176.661 175.510 0.315 0.000 1.478 318 N CA -0.640 52.391 53.050 -0.031 0.000 0.841 318 N CB 1.108 39.521 38.487 -0.123 0.000 1.512 318 N HN 0.615 nan 8.380 nan 0.000 0.548 319 I N 0.426 121.147 120.570 0.252 0.000 2.142 319 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 319 I C 0.285 176.534 176.117 0.220 0.000 1.078 319 I CA 1.095 62.560 61.300 0.275 0.000 1.343 319 I CB -0.131 37.916 38.000 0.078 0.000 1.046 319 I HN 0.312 nan 8.210 nan 0.000 0.405 320 N N 0.981 119.740 118.700 0.100 0.000 2.335 320 N HA 0.221 4.961 4.740 -0.000 0.000 0.304 320 N C -0.673 174.840 175.510 0.006 0.000 1.135 320 N CA -0.483 52.611 53.050 0.072 0.000 0.817 320 N CB 1.467 39.985 38.487 0.051 0.000 1.294 320 N HN 0.223 nan 8.380 nan 0.000 0.497 321 E N -0.012 120.187 120.200 -0.002 0.000 2.405 321 E HA 0.535 4.885 4.350 -0.000 0.000 0.253 321 E C 0.713 177.132 176.600 -0.302 0.000 1.257 321 E CA -0.603 55.726 56.400 -0.118 0.000 0.960 321 E CB 0.259 29.998 29.700 0.065 0.000 1.077 321 E HN 0.628 nan 8.360 nan 0.000 0.512 322 G N 0.742 109.057 108.800 -0.809 0.000 2.645 322 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.239 322 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.239 322 G C -0.650 173.965 174.900 -0.476 0.000 1.331 322 G CA 0.015 44.620 45.100 -0.824 0.000 0.890 322 G HN 1.154 nan 8.290 nan 0.000 0.572 323 N N -0.554 117.976 118.700 -0.284 0.000 2.761 323 N HA 0.672 5.412 4.740 -0.000 0.000 0.283 323 N C -0.515 174.928 175.510 -0.112 0.000 1.377 323 N CA -0.054 52.894 53.050 -0.170 0.000 0.791 323 N CB 1.216 39.625 38.487 -0.130 0.000 1.540 323 N HN 1.367 nan 8.380 nan 0.000 0.539 324 Q N -1.448 118.290 119.800 -0.103 0.000 2.456 324 Q HA 0.665 5.005 4.340 -0.000 0.000 0.284 324 Q C -0.586 175.356 176.000 -0.098 0.000 1.061 324 Q CA -1.371 54.379 55.803 -0.089 0.000 0.799 324 Q CB 1.654 30.337 28.738 -0.093 0.000 1.445 324 Q HN 0.703 nan 8.270 nan 0.000 0.411 325 G N 1.136 109.889 108.800 -0.080 0.000 2.537 325 G HA2 0.482 4.442 3.960 -0.000 0.000 0.273 325 G HA3 0.482 4.442 3.960 -0.000 0.000 0.273 325 G C -0.275 174.553 174.900 -0.119 0.000 1.189 325 G CA -0.810 44.241 45.100 -0.082 0.000 0.881 325 G HN 0.571 nan 8.290 nan 0.000 0.535 336 Y N 1.420 121.731 120.300 0.018 0.000 2.712 336 Y HA 0.136 4.686 4.550 -0.000 0.000 0.333 336 Y C 1.338 177.253 175.900 0.024 0.000 1.225 336 Y CA 2.362 60.474 58.100 0.019 0.000 1.499 336 Y CB 0.550 39.013 38.460 0.004 0.000 1.288 336 Y HN 0.971 nan 8.280 nan 0.000 0.575 337 G N 3.507 111.925 108.800 -0.637 0.000 2.203 337 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 337 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 337 G C -0.745 174.048 174.900 -0.179 0.000 1.012 337 G CA 0.336 45.121 45.100 -0.525 0.000 0.749 337 G HN 0.737 nan 8.290 nan 0.000 0.512 338 V N 0.540 120.400 119.914 -0.090 0.000 2.448 338 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 338 V C 0.905 176.986 176.094 -0.022 0.000 1.025 338 V CA -0.150 62.115 62.300 -0.059 0.000 0.859 338 V CB 1.706 33.499 31.823 -0.049 0.000 0.988 338 V HN 0.629 nan 8.190 nan 0.000 0.431 339 S N 4.475 120.137 115.700 -0.063 0.000 2.558 339 S HA 0.155 4.625 4.470 -0.000 0.000 0.288 339 S C 1.002 175.538 174.600 -0.106 0.000 1.318 339 S CA -0.118 58.057 58.200 -0.041 0.000 1.056 339 S CB 0.226 63.379 63.200 -0.079 0.000 0.853 339 S HN 0.735 nan 8.310 nan 0.000 0.505 340 I N 2.079 122.550 120.570 -0.165 0.000 3.875 340 I HA 0.211 4.381 4.170 -0.000 0.000 0.329 340 I C 0.736 176.807 176.117 -0.076 0.000 1.295 340 I CA -0.134 61.019 61.300 -0.245 0.000 1.129 340 I CB -0.562 37.092 38.000 -0.576 0.000 1.008 340 I HN 0.667 nan 8.210 nan 0.000 0.413 341 T N -2.176 112.386 114.554 0.015 0.000 1.594 341 T HA 0.304 4.654 4.350 -0.000 0.000 0.179 341 T C 0.084 174.798 174.700 0.024 0.000 0.686 341 T CA -0.373 61.774 62.100 0.077 0.000 1.183 341 T CB -0.232 68.738 68.868 0.170 0.000 3.378 341 T HN 0.006 nan 8.240 nan 0.000 0.412 342 D N 1.893 122.311 120.400 0.030 0.000 2.362 342 D HA 0.542 5.182 4.640 -0.000 0.000 0.242 342 D C 0.089 176.341 176.300 -0.081 0.000 1.132 342 D CA -0.090 53.903 54.000 -0.011 0.000 0.907 342 D CB 0.813 41.600 40.800 -0.022 0.000 1.195 342 D HN 0.789 nan 8.370 nan 0.000 0.429 343 A N 1.173 123.930 122.820 -0.106 0.000 2.477 343 A HA 0.334 4.654 4.320 -0.000 0.000 0.246 343 A C -0.052 177.368 177.584 -0.274 0.000 1.078 343 A CA -0.221 51.650 52.037 -0.278 0.000 0.770 343 A CB 0.109 18.929 19.000 -0.299 0.000 1.011 343 A HN 0.624 nan 8.150 nan 0.000 0.494 344 C N 1.814 120.875 119.300 -0.399 0.000 2.667 344 C HA 0.642 5.102 4.460 -0.000 0.000 0.323 344 C C 0.591 175.482 174.990 -0.166 0.000 1.214 344 C CA -0.683 58.215 59.018 -0.200 0.000 1.721 344 C CB 0.882 28.531 27.740 -0.151 0.000 2.275 344 C HN 0.858 nan 8.230 nan 0.000 0.491 345 I N 1.170 121.807 120.570 0.112 0.000 2.882 345 I HA 0.594 4.764 4.170 -0.000 0.000 0.286 345 I C 0.679 176.862 176.117 0.111 0.000 1.139 345 I CA 0.240 61.664 61.300 0.207 0.000 1.379 345 I CB 0.055 38.160 38.000 0.176 0.000 1.410 345 I HN 0.707 nan 8.210 nan 0.000 0.594 346 G N 2.789 111.667 108.800 0.130 0.000 2.557 346 G HA2 0.061 4.021 3.960 -0.000 0.000 0.292 346 G HA3 0.061 4.021 3.960 -0.000 0.000 0.292 346 G C 0.145 175.150 174.900 0.173 0.000 1.237 346 G CA -0.676 44.515 45.100 0.151 0.000 0.978 346 G HN 1.066 nan 8.290 nan 0.000 0.498 347 W N -0.029 121.328 121.300 0.094 0.000 2.379 347 W HA -0.095 4.565 4.660 -0.000 0.000 0.307 347 W C 1.945 178.492 176.519 0.047 0.000 1.200 347 W CA 1.666 59.058 57.345 0.079 0.000 1.297 347 W CB 0.075 29.563 29.460 0.046 0.000 1.140 347 W HN 0.667 nan 8.180 nan 0.000 0.507 348 E N 0.225 120.361 120.200 -0.106 0.000 2.085 348 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 348 E C 2.110 178.573 176.600 -0.228 0.000 0.994 348 E CA 2.827 59.111 56.400 -0.193 0.000 0.801 348 E CB -0.943 28.754 29.700 -0.005 0.000 0.743 348 E HN 0.089 nan 8.360 nan 0.000 0.453 349 T N 0.168 114.646 114.554 -0.127 0.000 2.788 349 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 349 T C 1.887 176.481 174.700 -0.177 0.000 1.044 349 T CA 1.705 63.743 62.100 -0.103 0.000 1.139 349 T CB -0.556 68.303 68.868 -0.014 0.000 0.867 349 T HN 0.216 nan 8.240 nan 0.000 0.454 350 T N 2.162 116.552 114.554 -0.272 0.000 2.684 350 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 350 T C 1.926 176.339 174.700 -0.479 0.000 1.036 350 T CA 1.408 63.292 62.100 -0.359 0.000 1.148 350 T CB -0.342 68.266 68.868 -0.434 0.000 0.863 350 T HN 0.561 nan 8.240 nan 0.000 0.436 351 E N 0.627 120.401 120.200 -0.709 0.000 2.070 351 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 351 E C 2.150 178.603 176.600 -0.245 0.000 1.004 351 E CA 1.462 57.571 56.400 -0.484 0.000 0.805 351 E CB -0.196 29.252 29.700 -0.419 0.000 0.744 351 E HN 0.405 nan 8.360 nan 0.000 0.451 352 D N 0.068 120.349 120.400 -0.198 0.000 2.117 352 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 352 D C 1.924 178.170 176.300 -0.089 0.000 0.982 352 D CA 0.640 54.571 54.000 -0.115 0.000 0.828 352 D CB 0.084 40.827 40.800 -0.094 0.000 0.967 352 D HN -0.045 nan 8.370 nan 0.000 0.464 353 V N 0.430 120.290 119.914 -0.091 0.000 2.295 353 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 353 V C 2.598 178.677 176.094 -0.025 0.000 1.049 353 V CA 1.346 63.626 62.300 -0.034 0.000 1.024 353 V CB -0.418 31.411 31.823 0.010 0.000 0.648 353 V HN 0.306 nan 8.190 nan 0.000 0.447 354 L N -0.908 120.273 121.223 -0.071 0.000 2.179 354 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 354 L C 2.677 179.519 176.870 -0.046 0.000 1.096 354 L CA 1.196 56.002 54.840 -0.057 0.000 0.779 354 L CB -0.526 41.483 42.059 -0.084 0.000 0.922 354 L HN 0.206 nan 8.230 nan 0.000 0.443 355 R N 0.266 120.730 120.500 -0.060 0.000 2.115 355 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 355 R C 2.246 178.529 176.300 -0.028 0.000 1.111 355 R CA 1.053 57.128 56.100 -0.042 0.000 0.976 355 R CB -0.098 30.174 30.300 -0.048 0.000 0.870 355 R HN 0.283 nan 8.270 nan 0.000 0.445 356 K N 0.326 120.709 120.400 -0.027 0.000 2.057 356 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 356 K C 1.940 178.538 176.600 -0.003 0.000 1.050 356 K CA 0.915 57.193 56.287 -0.017 0.000 0.935 356 K CB -0.136 32.352 32.500 -0.021 0.000 0.715 356 K HN 0.010 nan 8.250 nan 0.000 0.439 357 L N 1.004 122.232 121.223 0.009 0.000 2.056 357 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 357 L C 2.149 179.022 176.870 0.005 0.000 1.078 357 L CA 1.753 56.607 54.840 0.023 0.000 0.749 357 L CB -0.703 41.379 42.059 0.038 0.000 0.901 357 L HN 0.127 nan 8.230 nan 0.000 0.433 358 A N -0.414 122.401 122.820 -0.007 0.000 1.908 358 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 358 A C 2.458 180.037 177.584 -0.007 0.000 1.181 358 A CA 2.018 54.049 52.037 -0.010 0.000 0.627 358 A CB -1.206 17.785 19.000 -0.015 0.000 0.818 358 A HN 0.585 nan 8.150 nan 0.000 0.445 359 A N -0.247 122.569 122.820 -0.007 0.000 1.902 359 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 359 A C 2.513 180.095 177.584 -0.003 0.000 1.181 359 A CA 2.117 54.151 52.037 -0.006 0.000 0.623 359 A CB -1.016 17.979 19.000 -0.008 0.000 0.818 359 A HN 1.096 nan 8.150 nan 0.000 0.443 360 A N -0.549 122.272 122.820 0.001 0.000 1.902 360 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 360 A C 2.222 179.809 177.584 0.004 0.000 1.181 360 A CA 1.746 53.786 52.037 0.005 0.000 0.623 360 A CB -0.970 18.037 19.000 0.013 0.000 0.818 360 A HN 0.389 nan 8.150 nan 0.000 0.443 361 V N 0.183 120.099 119.914 0.002 0.000 2.287 361 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 361 V C 2.671 178.763 176.094 -0.003 0.000 1.053 361 V CA 2.410 64.709 62.300 -0.002 0.000 1.027 361 V CB -0.838 30.980 31.823 -0.008 0.000 0.646 361 V HN 0.552 nan 8.190 nan 0.000 0.447 362 R N -0.446 120.052 120.500 -0.004 0.000 2.081 362 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 362 R C 2.415 178.714 176.300 -0.002 0.000 1.131 362 R CA 1.750 57.847 56.100 -0.004 0.000 0.960 362 R CB -0.380 29.918 30.300 -0.004 0.000 0.856 362 R HN 0.607 nan 8.270 nan 0.000 0.436 363 Q N 0.024 119.824 119.800 -0.001 0.000 2.084 363 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 363 Q C 2.179 178.180 176.000 0.001 0.000 0.978 363 Q CA 1.418 57.221 55.803 0.000 0.000 0.844 363 Q CB -0.146 28.593 28.738 0.001 0.000 0.898 363 Q HN 0.246 nan 8.270 nan 0.000 0.426 364 R N 0.721 121.223 120.500 0.002 0.000 2.096 364 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 364 R C 2.143 178.443 176.300 0.001 0.000 1.127 364 R CA 1.171 57.273 56.100 0.003 0.000 0.968 364 R CB 0.086 30.388 30.300 0.004 0.000 0.861 364 R HN 0.136 nan 8.270 nan 0.000 0.440 365 R N 0.173 120.672 120.500 -0.001 0.000 2.091 365 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 365 R C 2.111 178.410 176.300 -0.000 0.000 1.136 365 R CA 1.302 57.402 56.100 -0.001 0.000 0.959 365 R CB -0.261 30.037 30.300 -0.003 0.000 0.856 365 R HN 0.254 nan 8.270 nan 0.000 0.437 366 E N 0.519 120.719 120.200 -0.000 0.000 2.049 366 E HA -0.163 4.186 4.350 -0.000 0.000 0.198 366 E C 2.155 178.755 176.600 0.001 0.000 1.007 366 E CA 1.113 57.513 56.400 0.000 0.000 0.809 366 E CB -0.415 29.285 29.700 -0.000 0.000 0.749 366 E HN 0.086 nan 8.360 nan 0.000 0.450 367 V N 1.622 121.537 119.914 0.002 0.000 2.332 367 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 367 V C 1.786 177.882 176.094 0.003 0.000 1.055 367 V CA 2.029 64.330 62.300 0.003 0.000 1.038 367 V CB -0.636 31.189 31.823 0.004 0.000 0.651 367 V HN 0.309 nan 8.190 nan 0.000 0.450 368 N N -0.863 117.839 118.700 0.003 0.000 2.520 368 N HA -0.059 4.681 4.740 -0.000 0.000 0.185 368 N C 0.767 176.279 175.510 0.002 0.000 1.068 368 N CA 0.284 53.335 53.050 0.003 0.000 0.911 368 N CB 0.096 38.584 38.487 0.002 0.000 0.961 368 N HN 0.528 nan 8.380 nan 0.000 0.446 369 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