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 2ocd_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARKHIYIAYT GGTIGXKKSD XXXVPVAGFX EKQLASXPEF HRPEXPLFTI DATA SEQUENCE HEYDPLXDSS DXTPADWQLI ADDIAANYDK YDGFVILHGT DTXAYTASAL DATA SEQUENCE SFXFENLGKP VIVTGSQIPL ADLRSDGQAN LLNALHVAAN YPINEVTLFF DATA SEQUENCE NNRLXRGNRS RKSHAXGFSA FSSPNLPPLL EAGINIELST NVKVDEKPSG DATA SEQUENCE EFKVNPITPQ PIGVITXYPG ISHEVIRNTL LQPVNAXILL TFGVGNAPQN DATA SEQUENCE PELLAQLKAA SERGVIVVNL TQCLAGKVNX GXXXXGCALA DAGVISGYDX DATA SEQUENCE TPEAALAKLH YLLSQNLSYE EVKAKXQQVL RGEXTL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.026 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 R N 1.284 121.773 120.500 -0.019 0.000 2.457 3 R HA 0.497 4.836 4.340 -0.001 0.000 0.284 3 R C -0.805 175.495 176.300 -0.001 0.000 1.024 3 R CA -0.423 55.670 56.100 -0.012 0.000 1.025 3 R CB 0.669 30.962 30.300 -0.012 0.000 1.063 3 R HN 0.195 nan 8.270 nan 0.000 0.493 4 K N 2.013 122.417 120.400 0.006 0.000 2.123 4 K HA 0.199 4.518 4.320 -0.001 0.000 0.259 4 K C -0.911 175.745 176.600 0.094 0.000 0.960 4 K CA -0.529 55.774 56.287 0.026 0.000 0.872 4 K CB 1.770 34.268 32.500 -0.005 0.000 1.079 4 K HN 0.674 nan 8.250 nan 0.000 0.440 5 H N 2.113 121.195 119.070 0.019 0.000 2.658 5 H HA 0.351 4.907 4.556 -0.001 0.000 0.337 5 H C -0.778 174.644 175.328 0.157 0.000 1.009 5 H CA -0.743 55.363 56.048 0.098 0.000 1.231 5 H CB 0.802 30.612 29.762 0.080 0.000 1.508 5 H HN 0.275 nan 8.280 nan 0.000 0.517 6 I N 4.684 125.509 120.570 0.424 0.000 2.460 6 I HA 0.081 4.250 4.170 -0.001 0.000 0.298 6 I C -0.604 175.588 176.117 0.125 0.000 0.989 6 I CA -0.729 60.667 61.300 0.160 0.000 1.173 6 I CB 1.193 39.245 38.000 0.086 0.000 1.338 6 I HN 0.625 nan 8.210 nan 0.000 0.456 7 Y N 6.118 126.152 120.300 -0.443 0.000 2.335 7 Y HA 0.550 5.100 4.550 -0.001 0.000 0.339 7 Y C -0.429 175.413 175.900 -0.096 0.000 0.987 7 Y CA -0.505 57.265 58.100 -0.549 0.000 1.140 7 Y CB 0.987 38.835 38.460 -1.020 0.000 1.173 7 Y HN 0.388 nan 8.280 nan 0.000 0.486 8 I N 6.797 127.156 120.570 -0.351 0.000 2.307 8 I HA 0.448 4.617 4.170 -0.001 0.000 0.289 8 I C -0.218 175.666 176.117 -0.388 0.000 1.021 8 I CA -0.638 60.517 61.300 -0.241 0.000 1.224 8 I CB 1.120 39.034 38.000 -0.143 0.000 1.376 8 I HN 0.785 nan 8.210 nan 0.000 0.470 9 A N 6.527 129.228 122.820 -0.198 0.000 2.260 9 A HA 0.299 4.618 4.320 -0.001 0.000 0.312 9 A C -0.828 176.756 177.584 -0.001 0.000 1.321 9 A CA -0.286 51.735 52.037 -0.026 0.000 0.928 9 A CB 0.024 19.209 19.000 0.309 0.000 1.158 9 A HN 0.608 nan 8.150 nan 0.000 0.542 10 Y N 4.053 124.281 120.300 -0.120 0.000 2.600 10 Y HA 0.296 4.845 4.550 -0.001 0.000 0.351 10 Y C 1.476 177.187 175.900 -0.316 0.000 1.042 10 Y CA -0.118 57.880 58.100 -0.170 0.000 1.333 10 Y CB 0.437 38.830 38.460 -0.112 0.000 1.172 10 Y HN 0.706 nan 8.280 nan 0.000 0.517 11 T N 1.284 115.450 114.554 -0.647 0.000 3.067 11 T HA 0.499 4.849 4.350 -0.001 0.000 0.261 11 T C 0.783 175.015 174.700 -0.780 0.000 1.110 11 T CA 0.600 62.085 62.100 -1.025 0.000 1.113 11 T CB -0.346 67.989 68.868 -0.888 0.000 0.917 11 T HN 1.056 nan 8.240 nan 0.000 0.499 12 G N -1.309 106.961 108.800 -0.883 0.000 2.368 12 G HA2 0.511 4.470 3.960 -0.001 0.000 0.302 12 G HA3 0.511 4.470 3.960 -0.001 0.000 0.302 12 G C -0.223 174.557 174.900 -0.200 0.000 1.329 12 G CA -0.266 44.451 45.100 -0.637 0.000 0.935 12 G HN 1.623 nan 8.290 nan 0.000 0.590 13 G N -2.293 106.482 108.800 -0.042 0.000 2.576 13 G HA2 0.411 4.370 3.960 -0.001 0.000 0.686 13 G HA3 0.411 4.370 3.960 -0.001 0.000 0.686 13 G C 0.787 175.791 174.900 0.173 0.000 1.242 13 G CA 0.865 46.023 45.100 0.095 0.000 0.819 13 G HN 2.329 nan 8.290 nan 0.000 0.655 14 T N 0.241 114.870 114.554 0.125 0.000 2.977 14 T HA -0.085 4.264 4.350 -0.001 0.000 0.271 14 T C 2.395 177.146 174.700 0.084 0.000 1.105 14 T CA 2.084 64.245 62.100 0.102 0.000 1.116 14 T CB -0.339 68.578 68.868 0.081 0.000 0.878 14 T HN 0.930 nan 8.240 nan 0.000 0.509 15 I N 0.460 121.082 120.570 0.088 0.000 2.286 15 I HA 0.126 4.295 4.170 -0.001 0.000 0.248 15 I C 1.426 177.467 176.117 -0.127 0.000 1.115 15 I CA 0.819 62.118 61.300 -0.002 0.000 1.392 15 I CB -0.530 37.463 38.000 -0.011 0.000 1.065 15 I HN 0.406 nan 8.210 nan 0.000 0.418 19 K N 1.321 121.731 120.400 0.017 0.000 2.298 19 K HA 0.408 4.728 4.320 -0.001 0.000 0.280 19 K C -0.724 175.886 176.600 0.017 0.000 1.032 19 K CA 0.394 56.692 56.287 0.018 0.000 0.958 19 K CB 1.362 33.872 32.500 0.017 0.000 0.978 19 K HN 0.525 nan 8.250 nan 0.000 0.472 20 S N 1.986 117.696 115.700 0.017 0.000 2.973 20 S HA 0.586 5.055 4.470 -0.001 0.000 0.317 20 S C -1.632 172.977 174.600 0.014 0.000 1.196 20 S CA -0.639 57.570 58.200 0.015 0.000 0.894 20 S CB 0.839 64.047 63.200 0.015 0.000 1.292 20 S HN 0.709 nan 8.310 nan 0.000 0.614 26 P HA 0.846 nan 4.420 nan 0.000 0.297 26 P C -0.667 176.645 177.300 0.020 0.000 1.287 26 P CA -0.831 62.279 63.100 0.016 0.000 1.085 26 P CB 2.464 34.171 31.700 0.011 0.000 1.558 27 V N -2.295 117.627 119.914 0.013 0.000 2.732 27 V HA 0.779 4.898 4.120 -0.001 0.000 0.297 27 V C 0.139 176.240 176.094 0.012 0.000 1.060 27 V CA -0.684 61.626 62.300 0.017 0.000 1.038 27 V CB 0.175 31.992 31.823 -0.009 0.000 1.003 27 V HN 0.833 nan 8.190 nan 0.000 0.481 28 A N 2.989 125.821 122.820 0.020 0.000 2.499 28 A HA 0.728 5.047 4.320 -0.001 0.000 0.280 28 A C 0.528 178.121 177.584 0.014 0.000 1.135 28 A CA -0.112 51.937 52.037 0.020 0.000 0.744 28 A CB 0.542 19.561 19.000 0.032 0.000 1.213 28 A HN 2.052 nan 8.150 nan 0.000 0.434 29 G N 2.186 110.976 108.800 -0.018 0.000 2.815 29 G HA2 0.248 4.207 3.960 -0.001 0.000 0.304 29 G HA3 0.248 4.207 3.960 -0.001 0.000 0.304 29 G C 0.234 175.218 174.900 0.140 0.000 0.392 29 G CA 1.385 46.451 45.100 -0.057 0.000 1.202 29 G HN 1.275 nan 8.290 nan 0.000 0.200 33 K N 0.885 121.298 120.400 0.022 0.000 2.025 33 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 33 K C 2.108 178.756 176.600 0.081 0.000 1.049 33 K CA 1.679 58.020 56.287 0.090 0.000 0.933 33 K CB -0.053 32.554 32.500 0.178 0.000 0.714 33 K HN 0.175 nan 8.250 nan 0.000 0.438 34 Q N 0.353 120.197 119.800 0.073 0.000 2.002 34 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 34 Q C 2.159 178.182 176.000 0.039 0.000 0.988 34 Q CA 1.685 57.523 55.803 0.059 0.000 0.843 34 Q CB -0.155 28.616 28.738 0.055 0.000 0.908 34 Q HN 0.266 nan 8.270 nan 0.000 0.420 35 L N 0.781 122.005 121.223 0.003 0.000 2.013 35 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 35 L C 2.006 178.845 176.870 -0.051 0.000 1.073 35 L CA 2.189 57.015 54.840 -0.024 0.000 0.753 35 L CB -1.074 40.948 42.059 -0.062 0.000 0.890 35 L HN 0.283 nan 8.230 nan 0.000 0.432 36 A N -1.578 121.171 122.820 -0.118 0.000 2.253 36 A HA 0.081 4.400 4.320 -0.001 0.000 0.203 36 A C 1.078 178.701 177.584 0.065 0.000 1.272 36 A CA 0.741 52.621 52.037 -0.263 0.000 0.847 36 A CB -0.831 17.915 19.000 -0.424 0.000 0.772 36 A HN 0.466 nan 8.150 nan 0.000 0.494 40 E N 0.260 120.481 120.200 0.034 0.000 2.160 40 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 40 E C 0.876 177.311 176.600 -0.275 0.000 0.991 40 E CA 1.138 57.434 56.400 -0.174 0.000 0.810 40 E CB -0.695 28.784 29.700 -0.369 0.000 0.742 40 E HN 0.433 nan 8.360 nan 0.000 0.466 41 F N 0.054 119.944 119.950 -0.101 0.000 2.773 41 F HA 0.120 4.647 4.527 -0.001 0.000 0.304 41 F C 0.435 176.016 175.800 -0.366 0.000 1.129 41 F CA 0.347 58.216 58.000 -0.217 0.000 1.378 41 F CB 0.241 39.060 39.000 -0.300 0.000 1.095 41 F HN -0.012 nan 8.300 nan 0.000 0.565 42 H N 0.813 120.024 119.070 0.235 0.000 3.108 42 H HA 0.505 5.060 4.556 -0.001 0.000 0.301 42 H C -0.579 174.789 175.328 0.067 0.000 1.139 42 H CA -0.407 55.725 56.048 0.141 0.000 1.552 42 H CB 0.976 30.809 29.762 0.119 0.000 1.663 42 H HN 0.066 nan 8.280 nan 0.000 0.517 43 R N 2.750 123.329 120.500 0.131 0.000 2.808 43 R HA 0.137 4.477 4.340 -0.001 0.000 0.254 43 R C -2.447 173.879 176.300 0.043 0.000 1.145 43 R CA -1.161 54.977 56.100 0.062 0.000 1.066 43 R CB 1.786 32.098 30.300 0.019 0.000 1.268 43 R HN 0.229 nan 8.270 nan 0.000 0.447 44 P HA -0.130 nan 4.420 nan 0.000 0.219 44 P C -0.428 176.882 177.300 0.016 0.000 1.146 44 P CA 1.210 64.320 63.100 0.018 0.000 0.808 44 P CB 0.369 32.075 31.700 0.009 0.000 0.779 48 L N 0.731 121.923 121.223 -0.052 0.000 2.439 48 L HA 0.603 4.942 4.340 -0.001 0.000 0.261 48 L C 0.257 177.044 176.870 -0.138 0.000 1.153 48 L CA -0.487 54.198 54.840 -0.259 0.000 0.808 48 L CB 0.144 41.854 42.059 -0.581 0.000 1.126 48 L HN 0.450 nan 8.230 nan 0.000 0.460 49 F N -1.359 118.515 119.950 -0.126 0.000 2.599 49 F HA 0.777 5.303 4.527 -0.001 0.000 0.311 49 F C -0.743 175.189 175.800 0.221 0.000 1.076 49 F CA -0.686 57.379 58.000 0.107 0.000 0.937 49 F CB 1.593 40.617 39.000 0.040 0.000 1.282 49 F HN 0.218 nan 8.300 nan 0.000 0.460 50 T N 3.770 118.632 114.554 0.513 0.000 2.876 50 T HA 0.593 4.942 4.350 -0.001 0.000 0.289 50 T C -1.097 173.747 174.700 0.240 0.000 1.014 50 T CA -0.512 61.825 62.100 0.395 0.000 0.986 50 T CB 1.963 71.129 68.868 0.496 0.000 1.021 50 T HN 0.867 nan 8.240 nan 0.000 0.458 51 I N 2.125 122.837 120.570 0.238 0.000 2.493 51 I HA 0.577 4.747 4.170 -0.001 0.000 0.298 51 I C -1.247 174.982 176.117 0.187 0.000 0.998 51 I CA -0.860 60.509 61.300 0.115 0.000 1.137 51 I CB 1.356 39.452 38.000 0.160 0.000 1.310 51 I HN 0.729 nan 8.210 nan 0.000 0.445 52 H N 6.077 125.151 119.070 0.007 0.000 2.800 52 H HA 0.344 4.899 4.556 -0.001 0.000 0.322 52 H C -1.082 174.412 175.328 0.275 0.000 0.979 52 H CA -0.598 55.557 56.048 0.178 0.000 1.277 52 H CB 1.117 31.014 29.762 0.226 0.000 1.484 52 H HN 0.641 nan 8.280 nan 0.000 0.512 53 E N 5.022 125.280 120.200 0.096 0.000 2.259 53 E HA 0.105 4.454 4.350 -0.001 0.000 0.281 53 E C -0.672 175.781 176.600 -0.245 0.000 1.037 53 E CA -0.647 55.767 56.400 0.023 0.000 0.854 53 E CB 0.448 30.197 29.700 0.082 0.000 1.051 53 E HN 0.483 nan 8.360 nan 0.000 0.409 54 Y N 3.085 123.110 120.300 -0.458 0.000 2.511 54 Y HA 0.099 4.649 4.550 -0.001 0.000 0.332 54 Y C 0.192 175.929 175.900 -0.272 0.000 1.177 54 Y CA -0.037 57.844 58.100 -0.365 0.000 1.422 54 Y CB 0.700 39.000 38.460 -0.268 0.000 1.271 54 Y HN 0.543 nan 8.280 nan 0.000 0.550 55 D N 4.552 124.901 120.400 -0.085 0.000 2.481 55 D HA 0.373 5.012 4.640 -0.001 0.000 0.246 55 D C -2.505 173.781 176.300 -0.023 0.000 1.109 55 D CA -1.597 52.373 54.000 -0.049 0.000 0.845 55 D CB 0.843 41.654 40.800 0.018 0.000 1.160 55 D HN 0.283 nan 8.370 nan 0.000 0.534 56 P HA 0.288 nan 4.420 nan 0.000 0.276 56 P C 0.261 177.520 177.300 -0.068 0.000 1.252 56 P CA -0.634 62.434 63.100 -0.053 0.000 0.802 56 P CB 0.960 32.636 31.700 -0.040 0.000 1.035 60 S N 1.570 117.244 115.700 -0.044 0.000 2.359 60 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 60 S C 1.647 176.277 174.600 0.050 0.000 1.035 60 S CA 2.119 60.334 58.200 0.024 0.000 1.018 60 S CB 0.112 63.371 63.200 0.098 0.000 0.876 60 S HN 0.480 nan 8.310 nan 0.000 0.448 61 S N 1.239 116.951 115.700 0.021 0.000 2.440 61 S HA -0.014 4.455 4.470 -0.001 0.000 0.238 61 S C 0.573 175.153 174.600 -0.032 0.000 1.010 61 S CA 0.751 58.951 58.200 -0.000 0.000 0.972 61 S CB -0.280 62.917 63.200 -0.005 0.000 0.774 61 S HN 0.593 nan 8.310 nan 0.000 0.501 65 P HA 0.062 nan 4.420 nan 0.000 0.219 65 P C 1.650 178.803 177.300 -0.246 0.000 1.146 65 P CA 1.645 64.260 63.100 -0.807 0.000 0.808 65 P CB -0.286 31.178 31.700 -0.393 0.000 0.779 66 A N -0.264 122.443 122.820 -0.188 0.000 2.019 66 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 66 A C 1.922 179.501 177.584 -0.008 0.000 1.164 66 A CA 1.744 53.748 52.037 -0.054 0.000 0.644 66 A CB -1.075 17.894 19.000 -0.051 0.000 0.805 66 A HN 0.121 nan 8.150 nan 0.000 0.449 67 D N -1.118 119.240 120.400 -0.071 0.000 2.162 67 D HA -0.131 4.508 4.640 -0.001 0.000 0.203 67 D C 1.637 178.071 176.300 0.223 0.000 0.967 67 D CA 0.750 54.777 54.000 0.044 0.000 0.840 67 D CB -0.291 40.497 40.800 -0.020 0.000 0.972 67 D HN 0.642 nan 8.370 nan 0.000 0.482 68 W N 1.664 122.996 121.300 0.053 0.000 2.338 68 W HA -0.128 4.531 4.660 -0.001 0.000 0.304 68 W C 2.530 179.086 176.519 0.062 0.000 1.212 68 W CA 0.448 57.823 57.345 0.050 0.000 1.264 68 W CB -1.269 28.196 29.460 0.007 0.000 1.142 68 W HN 0.094 nan 8.180 nan 0.000 0.512 69 Q N 0.222 120.198 119.800 0.292 0.000 2.046 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 69 Q C 2.295 178.408 176.000 0.188 0.000 0.975 69 Q CA 1.648 57.570 55.803 0.200 0.000 0.836 69 Q CB -0.797 28.024 28.738 0.140 0.000 0.896 69 Q HN 0.277 nan 8.270 nan 0.000 0.428 70 L N -0.301 121.032 121.223 0.184 0.000 2.042 70 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 70 L C 2.276 179.312 176.870 0.276 0.000 1.076 70 L CA 1.224 56.175 54.840 0.185 0.000 0.749 70 L CB -0.415 41.743 42.059 0.165 0.000 0.893 70 L HN 0.311 nan 8.230 nan 0.000 0.432 71 I N -0.653 120.129 120.570 0.354 0.000 2.202 71 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 71 I C 2.774 179.101 176.117 0.350 0.000 1.091 71 I CA 1.111 62.659 61.300 0.414 0.000 1.368 71 I CB -0.492 37.712 38.000 0.340 0.000 1.058 71 I HN 0.196 nan 8.210 nan 0.000 0.410 72 A N 0.693 123.690 122.820 0.295 0.000 1.883 72 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 72 A C 1.960 179.742 177.584 0.329 0.000 1.186 72 A CA 2.273 54.522 52.037 0.353 0.000 0.624 72 A CB -0.698 18.404 19.000 0.169 0.000 0.822 72 A HN 0.350 nan 8.150 nan 0.000 0.444 73 D N -0.313 120.219 120.400 0.220 0.000 2.123 73 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 73 D C 1.646 178.024 176.300 0.130 0.000 0.992 73 D CA 1.647 55.740 54.000 0.155 0.000 0.833 73 D CB -0.486 40.385 40.800 0.117 0.000 0.954 73 D HN 0.536 nan 8.370 nan 0.000 0.455 74 D N 0.268 120.765 120.400 0.162 0.000 2.123 74 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 74 D C 2.153 178.490 176.300 0.062 0.000 0.992 74 D CA 0.683 54.771 54.000 0.148 0.000 0.833 74 D CB -0.248 40.727 40.800 0.291 0.000 0.954 74 D HN 0.175 nan 8.370 nan 0.000 0.455 75 I N 0.380 120.986 120.570 0.060 0.000 2.226 75 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 75 I C 2.495 178.477 176.117 -0.225 0.000 1.100 75 I CA 1.035 62.182 61.300 -0.255 0.000 1.374 75 I CB -0.349 37.457 38.000 -0.322 0.000 1.057 75 I HN 0.059 nan 8.210 nan 0.000 0.413 76 A N 0.843 123.669 122.820 0.009 0.000 1.873 76 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 76 A C 2.515 180.156 177.584 0.095 0.000 1.193 76 A CA 2.178 54.292 52.037 0.128 0.000 0.629 76 A CB -1.011 18.084 19.000 0.157 0.000 0.826 76 A HN 0.455 nan 8.150 nan 0.000 0.447 77 A N -0.629 122.221 122.820 0.049 0.000 2.070 77 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 77 A C 1.614 179.206 177.584 0.013 0.000 1.159 77 A CA 1.833 53.888 52.037 0.030 0.000 0.656 77 A CB -0.574 18.433 19.000 0.011 0.000 0.800 77 A HN 0.675 nan 8.150 nan 0.000 0.453 78 N N -2.643 116.043 118.700 -0.024 0.000 2.184 78 N HA 0.140 4.879 4.740 -0.001 0.000 0.206 78 N C 0.911 176.567 175.510 0.245 0.000 1.151 78 N CA -0.193 52.886 53.050 0.048 0.000 0.878 78 N CB 0.006 38.363 38.487 -0.217 0.000 1.014 78 N HN 0.460 nan 8.380 nan 0.000 0.512 79 Y N 1.643 121.941 120.300 -0.004 0.000 2.151 79 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 79 Y C 1.292 177.262 175.900 0.117 0.000 1.166 79 Y CA 1.751 59.853 58.100 0.003 0.000 1.163 79 Y CB 0.068 38.372 38.460 -0.260 0.000 0.974 79 Y HN 0.114 nan 8.280 nan 0.000 0.511 80 D N -0.868 119.516 120.400 -0.025 0.000 2.348 80 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 80 D C 1.523 177.708 176.300 -0.192 0.000 0.998 80 D CA 0.643 54.561 54.000 -0.137 0.000 0.873 80 D CB 0.047 40.828 40.800 -0.032 0.000 0.925 80 D HN 0.442 nan 8.370 nan 0.000 0.524 81 K N -0.541 119.726 120.400 -0.221 0.000 2.379 81 K HA 0.067 4.386 4.320 -0.001 0.000 0.194 81 K C -0.162 175.896 176.600 -0.903 0.000 1.031 81 K CA 0.309 56.275 56.287 -0.535 0.000 1.037 81 K CB 0.701 32.793 32.500 -0.680 0.000 0.824 81 K HN 0.095 nan 8.250 nan 0.000 0.516 82 Y N -0.507 119.643 120.300 -0.250 0.000 2.581 82 Y HA 0.156 4.705 4.550 -0.001 0.000 0.345 82 Y C 0.615 176.268 175.900 -0.412 0.000 1.036 82 Y CA -1.184 56.700 58.100 -0.360 0.000 1.042 82 Y CB 1.374 39.523 38.460 -0.517 0.000 1.289 82 Y HN -0.167 nan 8.280 nan 0.000 0.471 83 D N 0.605 120.907 120.400 -0.163 0.000 2.277 83 D HA 0.190 4.829 4.640 -0.001 0.000 0.208 83 D C 0.580 176.710 176.300 -0.282 0.000 0.962 83 D CA 1.029 54.913 54.000 -0.193 0.000 0.865 83 D CB 0.607 41.348 40.800 -0.099 0.000 0.939 83 D HN 0.708 nan 8.370 nan 0.000 0.510 84 G N -0.361 108.127 108.800 -0.519 0.000 2.523 84 G HA2 0.451 4.410 3.960 -0.001 0.000 0.291 84 G HA3 0.451 4.410 3.960 -0.001 0.000 0.291 84 G C -1.892 172.403 174.900 -1.008 0.000 1.450 84 G CA -0.884 43.871 45.100 -0.575 0.000 0.790 84 G HN -0.056 nan 8.290 nan 0.000 0.496 85 F N -0.140 119.841 119.950 0.051 0.000 2.529 85 F HA 0.644 5.170 4.527 -0.001 0.000 0.320 85 F C 0.053 175.896 175.800 0.072 0.000 1.118 85 F CA -1.004 57.052 58.000 0.094 0.000 0.915 85 F CB 2.729 41.800 39.000 0.118 0.000 1.161 85 F HN 0.272 nan 8.300 nan 0.000 0.445 86 V N 4.679 124.706 119.914 0.189 0.000 2.448 86 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 86 V C -0.220 175.951 176.094 0.128 0.000 1.025 86 V CA -0.688 61.683 62.300 0.118 0.000 0.859 86 V CB 1.876 33.717 31.823 0.029 0.000 0.988 86 V HN 0.593 nan 8.190 nan 0.000 0.431 87 I N 5.922 126.574 120.570 0.136 0.000 2.359 87 I HA 0.375 4.544 4.170 -0.001 0.000 0.284 87 I C -0.352 175.832 176.117 0.112 0.000 1.018 87 I CA -0.259 61.116 61.300 0.126 0.000 1.173 87 I CB 1.230 39.326 38.000 0.161 0.000 1.326 87 I HN 0.366 nan 8.210 nan 0.000 0.462 88 L N 6.243 127.522 121.223 0.094 0.000 2.349 88 L HA 0.452 4.792 4.340 -0.001 0.000 0.275 88 L C -0.102 176.853 176.870 0.141 0.000 1.115 88 L CA -0.180 54.748 54.840 0.146 0.000 0.820 88 L CB 0.596 42.764 42.059 0.182 0.000 1.135 88 L HN 0.566 nan 8.230 nan 0.000 0.445 89 H N 1.293 120.403 119.070 0.067 0.000 3.046 89 H HA 0.312 4.867 4.556 -0.001 0.000 0.363 89 H C -0.553 174.816 175.328 0.068 0.000 1.203 89 H CA -0.399 55.664 56.048 0.025 0.000 1.169 89 H CB 2.258 32.028 29.762 0.014 0.000 1.851 89 H HN 0.678 nan 8.280 nan 0.000 0.546 90 G N 0.458 109.328 108.800 0.117 0.000 2.569 90 G HA2 0.163 4.123 3.960 -0.001 0.000 0.249 90 G HA3 0.163 4.123 3.960 -0.001 0.000 0.249 90 G C 1.086 176.183 174.900 0.328 0.000 1.216 90 G CA 0.291 45.508 45.100 0.195 0.000 0.845 90 G HN 0.664 nan 8.290 nan 0.000 0.568 91 T N -1.572 113.115 114.554 0.221 0.000 2.985 91 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 91 T C 1.524 176.358 174.700 0.222 0.000 1.076 91 T CA 1.408 63.650 62.100 0.236 0.000 1.135 91 T CB -0.082 68.851 68.868 0.108 0.000 0.890 91 T HN 0.333 nan 8.240 nan 0.000 0.480 92 D N 2.407 122.903 120.400 0.160 0.000 2.158 92 D HA -0.024 4.616 4.640 -0.001 0.000 0.197 92 D C 1.524 177.948 176.300 0.207 0.000 0.995 92 D CA 1.748 55.825 54.000 0.128 0.000 0.846 92 D CB -0.277 40.580 40.800 0.094 0.000 0.941 92 D HN 0.732 nan 8.370 nan 0.000 0.456 96 Y N 1.542 121.829 120.300 -0.021 0.000 2.145 96 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 96 Y C 2.928 178.676 175.900 -0.254 0.000 1.145 96 Y CA 2.507 60.590 58.100 -0.028 0.000 1.148 96 Y CB -0.603 37.969 38.460 0.187 0.000 0.981 96 Y HN 0.322 nan 8.280 nan 0.000 0.507 97 T N -0.054 114.474 114.554 -0.044 0.000 2.684 97 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 97 T C 2.209 176.675 174.700 -0.390 0.000 1.036 97 T CA 1.474 63.387 62.100 -0.312 0.000 1.148 97 T CB -0.706 68.123 68.868 -0.066 0.000 0.863 97 T HN 0.462 nan 8.240 nan 0.000 0.436 98 A N 1.184 123.837 122.820 -0.278 0.000 1.902 98 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 98 A C 2.624 180.059 177.584 -0.247 0.000 1.181 98 A CA 2.055 53.955 52.037 -0.228 0.000 0.623 98 A CB -0.899 17.988 19.000 -0.189 0.000 0.818 98 A HN 0.442 nan 8.150 nan 0.000 0.443 99 S N -0.154 115.406 115.700 -0.233 0.000 2.348 99 S HA -0.064 4.405 4.470 -0.001 0.000 0.221 99 S C 2.379 176.867 174.600 -0.187 0.000 1.033 99 S CA 1.277 59.377 58.200 -0.166 0.000 1.010 99 S CB -0.621 62.524 63.200 -0.091 0.000 0.891 99 S HN 0.836 nan 8.310 nan 0.000 0.442 100 A N 1.707 124.268 122.820 -0.431 0.000 1.884 100 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 100 A C 2.150 179.465 177.584 -0.449 0.000 1.197 100 A CA 1.646 53.303 52.037 -0.633 0.000 0.637 100 A CB -1.012 16.905 19.000 -1.805 0.000 0.827 100 A HN 0.468 nan 8.150 nan 0.000 0.450 101 L N 0.437 121.346 121.223 -0.524 0.000 2.131 101 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 101 L C 3.031 179.517 176.870 -0.641 0.000 1.092 101 L CA 1.479 55.916 54.840 -0.671 0.000 0.759 101 L CB -0.600 41.156 42.059 -0.504 0.000 0.903 101 L HN 0.682 nan 8.230 nan 0.000 0.435 102 S N -0.035 115.414 115.700 -0.419 0.000 2.387 102 S HA -0.162 4.307 4.470 -0.001 0.000 0.230 102 S C 0.860 175.113 174.600 -0.579 0.000 1.035 102 S CA 0.674 58.614 58.200 -0.434 0.000 1.014 102 S CB -0.665 62.210 63.200 -0.542 0.000 0.836 102 S HN 0.144 nan 8.310 nan 0.000 0.466 106 E N 2.981 123.153 120.200 -0.046 0.000 2.176 106 E HA 0.445 4.794 4.350 -0.001 0.000 0.267 106 E C -0.466 176.128 176.600 -0.011 0.000 0.893 106 E CA -0.407 55.962 56.400 -0.053 0.000 0.761 106 E CB 0.828 30.477 29.700 -0.085 0.000 1.133 106 E HN 0.643 nan 8.360 nan 0.000 0.409 107 N N 2.461 121.198 118.700 0.062 0.000 2.756 107 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 107 N C -0.636 175.014 175.510 0.233 0.000 1.062 107 N CA 0.412 53.531 53.050 0.115 0.000 0.696 107 N CB -1.341 37.201 38.487 0.092 0.000 0.946 107 N HN 0.453 nan 8.380 nan 0.000 0.548 108 L N 0.339 121.702 121.223 0.233 0.000 2.477 108 L HA 0.387 4.726 4.340 -0.001 0.000 0.272 108 L C 1.394 178.350 176.870 0.144 0.000 1.157 108 L CA 0.871 55.830 54.840 0.199 0.000 0.889 108 L CB 0.534 42.682 42.059 0.149 0.000 1.158 108 L HN 0.299 nan 8.230 nan 0.000 0.473 109 G N 4.909 113.817 108.800 0.180 0.000 3.774 109 G HA2 0.252 4.211 3.960 -0.001 0.000 0.287 109 G HA3 0.252 4.211 3.960 -0.001 0.000 0.287 109 G C 0.019 174.978 174.900 0.100 0.000 1.030 109 G CA -0.294 44.898 45.100 0.152 0.000 0.824 109 G HN 0.537 nan 8.290 nan 0.000 0.518 110 K N 0.738 121.205 120.400 0.112 0.000 2.546 110 K HA 0.330 4.649 4.320 -0.001 0.000 0.264 110 K C -3.083 173.587 176.600 0.116 0.000 0.937 110 K CA -1.809 54.526 56.287 0.080 0.000 0.833 110 K CB 3.137 35.683 32.500 0.077 0.000 1.378 110 K HN -0.174 nan 8.250 nan 0.000 0.432 111 P HA 0.035 nan 4.420 nan 0.000 0.266 111 P C -0.662 176.750 177.300 0.187 0.000 1.195 111 P CA -0.234 62.921 63.100 0.091 0.000 0.768 111 P CB 0.616 32.335 31.700 0.032 0.000 0.838 112 V N 5.023 125.039 119.914 0.170 0.000 2.443 112 V HA 0.398 4.517 4.120 -0.001 0.000 0.293 112 V C 0.289 176.467 176.094 0.140 0.000 1.021 112 V CA -0.397 62.033 62.300 0.217 0.000 0.848 112 V CB 1.447 33.406 31.823 0.227 0.000 0.998 112 V HN 0.385 nan 8.190 nan 0.000 0.424 113 I N 4.982 125.627 120.570 0.126 0.000 2.410 113 I HA 0.449 4.619 4.170 -0.001 0.000 0.286 113 I C -0.457 175.713 176.117 0.088 0.000 1.009 113 I CA -0.867 60.479 61.300 0.077 0.000 1.111 113 I CB 2.133 40.147 38.000 0.023 0.000 1.262 113 I HN 0.279 nan 8.210 nan 0.000 0.443 114 V N 5.361 125.312 119.914 0.061 0.000 2.432 114 V HA 0.484 4.603 4.120 -0.001 0.000 0.275 114 V C 0.252 176.375 176.094 0.049 0.000 1.043 114 V CA 0.029 62.353 62.300 0.040 0.000 0.925 114 V CB 1.353 33.145 31.823 -0.052 0.000 0.985 114 V HN 0.843 nan 8.190 nan 0.000 0.466 115 T N 2.656 117.266 114.554 0.094 0.000 2.696 115 T HA 0.897 5.247 4.350 -0.001 0.000 0.291 115 T C -0.219 174.586 174.700 0.176 0.000 1.095 115 T CA 0.263 62.451 62.100 0.148 0.000 1.026 115 T CB 1.974 70.974 68.868 0.220 0.000 1.390 115 T HN 1.116 nan 8.240 nan 0.000 0.513 116 G N 0.599 109.550 108.800 0.252 0.000 2.428 116 G HA2 0.580 4.539 3.960 -0.001 0.000 0.305 116 G HA3 0.580 4.539 3.960 -0.001 0.000 0.305 116 G C -1.080 174.011 174.900 0.319 0.000 1.260 116 G CA 0.270 45.526 45.100 0.260 0.000 0.853 116 G HN 1.524 nan 8.290 nan 0.000 0.480 117 S N -1.926 113.960 115.700 0.309 0.000 2.596 117 S HA 0.517 4.986 4.470 -0.001 0.000 0.270 117 S C 0.360 175.129 174.600 0.282 0.000 1.155 117 S CA 0.522 58.884 58.200 0.269 0.000 0.827 117 S CB 1.745 65.000 63.200 0.091 0.000 1.130 117 S HN 1.238 nan 8.310 nan 0.000 0.467 118 Q N 0.532 120.488 119.800 0.259 0.000 2.352 118 Q HA 0.424 4.763 4.340 -0.001 0.000 0.212 118 Q C -0.436 175.636 176.000 0.120 0.000 0.888 118 Q CA 0.128 56.049 55.803 0.197 0.000 0.934 118 Q CB 0.146 29.017 28.738 0.222 0.000 1.093 118 Q HN 0.768 nan 8.270 nan 0.000 0.523 119 I N 2.677 123.305 120.570 0.097 0.000 2.498 119 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 119 I C -2.456 173.690 176.117 0.047 0.000 1.032 119 I CA -3.063 58.276 61.300 0.064 0.000 1.073 119 I CB 2.244 40.276 38.000 0.053 0.000 1.251 119 I HN -0.026 nan 8.210 nan 0.000 0.426 120 P HA 0.005 nan 4.420 nan 0.000 0.267 120 P C 0.612 177.911 177.300 -0.002 0.000 1.200 120 P CA -0.245 62.863 63.100 0.012 0.000 0.772 120 P CB 0.804 32.510 31.700 0.010 0.000 0.855 121 L N 3.927 125.131 121.223 -0.031 0.000 2.081 121 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 121 L C 2.123 178.981 176.870 -0.020 0.000 1.080 121 L CA 2.320 57.139 54.840 -0.036 0.000 0.754 121 L CB -1.360 40.644 42.059 -0.093 0.000 0.893 121 L HN 0.440 nan 8.230 nan 0.000 0.433 122 A N -1.499 121.306 122.820 -0.024 0.000 2.178 122 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 122 A C 0.922 178.510 177.584 0.006 0.000 1.157 122 A CA 0.953 52.985 52.037 -0.009 0.000 0.689 122 A CB -0.718 18.277 19.000 -0.009 0.000 0.787 122 A HN 0.484 nan 8.150 nan 0.000 0.465 123 D N -1.076 119.330 120.400 0.009 0.000 2.332 123 D HA 0.400 5.040 4.640 -0.001 0.000 0.252 123 D C -0.392 175.919 176.300 0.017 0.000 1.050 123 D CA -0.524 53.485 54.000 0.015 0.000 0.970 123 D CB 1.073 41.884 40.800 0.018 0.000 1.141 123 D HN 0.088 nan 8.370 nan 0.000 0.485 124 L N 1.323 122.556 121.223 0.017 0.000 2.453 124 L HA 0.054 4.394 4.340 -0.001 0.000 0.272 124 L C 0.921 177.802 176.870 0.017 0.000 1.182 124 L CA 0.458 55.309 54.840 0.017 0.000 0.858 124 L CB -0.078 41.990 42.059 0.015 0.000 1.120 124 L HN 0.451 nan 8.230 nan 0.000 0.474 125 R N 1.520 122.029 120.500 0.015 0.000 3.770 125 R HA -0.171 4.168 4.340 -0.001 0.000 0.305 125 R C 0.304 176.614 176.300 0.017 0.000 1.184 125 R CA 0.680 56.788 56.100 0.014 0.000 0.823 125 R CB -2.455 27.854 30.300 0.015 0.000 1.285 125 R HN 0.638 nan 8.270 nan 0.000 0.499 126 S N 1.329 117.039 115.700 0.018 0.000 2.549 126 S HA 0.003 4.472 4.470 -0.001 0.000 0.286 126 S C 1.541 176.144 174.600 0.004 0.000 1.314 126 S CA 0.053 58.264 58.200 0.017 0.000 1.062 126 S CB 0.612 63.822 63.200 0.017 0.000 0.865 126 S HN 0.370 nan 8.310 nan 0.000 0.498 127 D N 4.139 124.535 120.400 -0.007 0.000 2.312 127 D HA -0.016 4.623 4.640 -0.001 0.000 0.211 127 D C 1.757 178.016 176.300 -0.069 0.000 0.964 127 D CA 1.025 54.990 54.000 -0.058 0.000 0.877 127 D CB -0.897 39.834 40.800 -0.116 0.000 0.924 127 D HN 0.646 nan 8.370 nan 0.000 0.515 128 G N 0.629 109.414 108.800 -0.024 0.000 2.443 128 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.219 128 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.219 128 G C 1.592 176.513 174.900 0.035 0.000 1.131 128 G CA 0.858 45.955 45.100 -0.005 0.000 0.775 128 G HN 0.379 nan 8.290 nan 0.000 0.547 129 Q N 1.008 120.839 119.800 0.052 0.000 2.014 129 Q HA -0.033 4.306 4.340 -0.001 0.000 0.207 129 Q C 2.624 178.677 176.000 0.088 0.000 0.993 129 Q CA 2.563 58.437 55.803 0.117 0.000 0.850 129 Q CB -0.653 28.127 28.738 0.069 0.000 0.916 129 Q HN 0.330 nan 8.270 nan 0.000 0.417 130 A N 0.010 122.845 122.820 0.026 0.000 1.968 130 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 130 A C 1.877 179.518 177.584 0.095 0.000 1.169 130 A CA 1.335 53.383 52.037 0.019 0.000 0.638 130 A CB -0.624 18.372 19.000 -0.007 0.000 0.812 130 A HN 0.511 nan 8.150 nan 0.000 0.446 131 N N -0.145 118.605 118.700 0.082 0.000 2.120 131 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 131 N C 1.502 177.134 175.510 0.203 0.000 1.024 131 N CA 1.304 54.477 53.050 0.205 0.000 0.852 131 N CB -0.450 38.059 38.487 0.035 0.000 1.003 131 N HN 0.401 nan 8.380 nan 0.000 0.424 132 L N 0.276 121.576 121.223 0.128 0.000 2.072 132 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 132 L C 1.876 178.822 176.870 0.126 0.000 1.079 132 L CA 1.012 55.916 54.840 0.106 0.000 0.752 132 L CB -0.781 41.326 42.059 0.081 0.000 0.906 132 L HN 0.022 nan 8.230 nan 0.000 0.436 133 L N 0.084 121.386 121.223 0.131 0.000 1.970 133 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 133 L C 2.296 179.142 176.870 -0.040 0.000 1.071 133 L CA 1.766 56.573 54.840 -0.056 0.000 0.751 133 L CB -1.130 40.789 42.059 -0.233 0.000 0.889 133 L HN 0.354 nan 8.230 nan 0.000 0.432 134 N N -0.597 118.087 118.700 -0.026 0.000 2.244 134 N HA -0.080 4.659 4.740 -0.001 0.000 0.183 134 N C 1.766 177.087 175.510 -0.315 0.000 1.016 134 N CA 1.220 54.222 53.050 -0.081 0.000 0.866 134 N CB -0.333 38.171 38.487 0.028 0.000 0.980 134 N HN 0.432 nan 8.380 nan 0.000 0.430 135 A N 1.184 123.781 122.820 -0.372 0.000 1.883 135 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 135 A C 2.360 179.830 177.584 -0.190 0.000 1.186 135 A CA 1.019 52.816 52.037 -0.400 0.000 0.624 135 A CB -0.811 18.082 19.000 -0.179 0.000 0.822 135 A HN 0.214 nan 8.150 nan 0.000 0.444 136 L N -1.683 119.495 121.223 -0.076 0.000 1.994 136 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 136 L C 2.719 179.594 176.870 0.009 0.000 1.071 136 L CA 1.964 56.798 54.840 -0.011 0.000 0.745 136 L CB -0.680 41.403 42.059 0.040 0.000 0.892 136 L HN 0.715 nan 8.230 nan 0.000 0.431 137 H N -0.658 118.374 119.070 -0.063 0.000 2.387 137 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 137 H C 1.965 177.299 175.328 0.011 0.000 1.090 137 H CA 1.910 57.941 56.048 -0.028 0.000 1.332 137 H CB -0.070 29.672 29.762 -0.034 0.000 1.386 137 H HN 0.034 nan 8.280 nan 0.000 0.516 138 V N 0.842 120.671 119.914 -0.142 0.000 2.270 138 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 138 V C 2.824 178.857 176.094 -0.102 0.000 1.043 138 V CA 1.544 63.761 62.300 -0.139 0.000 1.014 138 V CB -1.399 30.293 31.823 -0.219 0.000 0.645 138 V HN 0.710 nan 8.190 nan 0.000 0.447 139 A N 0.200 122.955 122.820 -0.108 0.000 1.915 139 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 139 A C 2.369 179.904 177.584 -0.082 0.000 1.198 139 A CA 2.851 54.843 52.037 -0.075 0.000 0.647 139 A CB -0.864 18.098 19.000 -0.063 0.000 0.825 139 A HN 0.623 nan 8.150 nan 0.000 0.456 140 A N -1.153 121.610 122.820 -0.095 0.000 1.898 140 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 140 A C 1.920 179.404 177.584 -0.167 0.000 1.183 140 A CA 1.401 53.378 52.037 -0.100 0.000 0.622 140 A CB -0.362 18.603 19.000 -0.059 0.000 0.824 140 A HN 0.665 nan 8.150 nan 0.000 0.444 141 N N -2.556 115.983 118.700 -0.267 0.000 2.294 141 N HA 0.110 4.849 4.740 -0.001 0.000 0.186 141 N C -0.819 174.309 175.510 -0.636 0.000 1.107 141 N CA 0.331 53.110 53.050 -0.452 0.000 0.884 141 N CB 0.568 38.686 38.487 -0.615 0.000 1.030 141 N HN 0.485 nan 8.380 nan 0.000 0.482 142 Y N 0.851 121.026 120.300 -0.209 0.000 2.477 142 Y HA 0.326 4.875 4.550 -0.001 0.000 0.340 142 Y C -2.548 173.290 175.900 -0.103 0.000 0.987 142 Y CA -1.842 56.176 58.100 -0.135 0.000 1.127 142 Y CB 0.956 39.337 38.460 -0.132 0.000 1.139 142 Y HN -0.061 nan 8.280 nan 0.000 0.637 143 P HA 0.159 nan 4.420 nan 0.000 0.274 143 P C -0.144 177.165 177.300 0.015 0.000 1.291 143 P CA 0.365 63.461 63.100 -0.008 0.000 0.815 143 P CB 0.569 32.245 31.700 -0.039 0.000 0.897 144 I N 3.498 124.083 120.570 0.026 0.000 2.312 144 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 144 I C 0.776 176.913 176.117 0.032 0.000 1.031 144 I CA -0.132 61.185 61.300 0.029 0.000 1.293 144 I CB 0.224 38.242 38.000 0.030 0.000 1.403 144 I HN 0.180 nan 8.210 nan 0.000 0.484 145 N N 6.805 125.526 118.700 0.034 0.000 3.303 145 N HA 0.149 4.888 4.740 -0.001 0.000 0.304 145 N C -0.595 174.945 175.510 0.049 0.000 1.302 145 N CA -0.095 52.984 53.050 0.048 0.000 1.213 145 N CB 0.300 38.816 38.487 0.049 0.000 1.481 145 N HN 0.624 nan 8.380 nan 0.000 0.546 146 E N -0.390 119.838 120.200 0.047 0.000 2.445 146 E HA 0.346 4.696 4.350 -0.001 0.000 0.273 146 E C -0.743 175.893 176.600 0.060 0.000 0.961 146 E CA -0.996 55.427 56.400 0.038 0.000 0.807 146 E CB 2.058 31.760 29.700 0.004 0.000 1.362 146 E HN -0.112 nan 8.360 nan 0.000 0.453 147 V N 1.949 121.893 119.914 0.050 0.000 2.427 147 V HA 0.208 4.327 4.120 -0.001 0.000 0.268 147 V C 0.218 176.312 176.094 0.001 0.000 1.046 147 V CA 0.123 62.455 62.300 0.052 0.000 0.970 147 V CB 0.192 32.037 31.823 0.037 0.000 1.001 147 V HN 0.765 nan 8.190 nan 0.000 0.476 148 T N 3.248 117.815 114.554 0.022 0.000 2.916 148 T HA 0.806 5.155 4.350 -0.001 0.000 0.292 148 T C -0.840 173.867 174.700 0.012 0.000 1.064 148 T CA -0.839 61.270 62.100 0.016 0.000 1.011 148 T CB 2.163 71.055 68.868 0.041 0.000 1.152 148 T HN 0.448 nan 8.240 nan 0.000 0.510 149 L N 1.452 122.684 121.223 0.015 0.000 2.406 149 L HA 0.726 5.065 4.340 -0.001 0.000 0.272 149 L C -1.876 175.040 176.870 0.078 0.000 0.980 149 L CA -1.050 53.776 54.840 -0.023 0.000 0.831 149 L CB 1.554 43.521 42.059 -0.153 0.000 1.253 149 L HN 0.797 nan 8.230 nan 0.000 0.406 150 F N 6.060 125.968 119.950 -0.070 0.000 2.375 150 F HA 0.659 5.185 4.527 -0.001 0.000 0.361 150 F C -1.372 174.460 175.800 0.054 0.000 1.117 150 F CA -0.624 57.368 58.000 -0.015 0.000 1.037 150 F CB 1.028 40.018 39.000 -0.016 0.000 1.192 150 F HN 0.362 nan 8.300 nan 0.000 0.452 151 F N 3.944 123.538 119.950 -0.595 0.000 2.693 151 F HA 0.244 4.770 4.527 -0.001 0.000 0.309 151 F C -0.064 175.502 175.800 -0.391 0.000 1.129 151 F CA -1.173 56.568 58.000 -0.432 0.000 0.948 151 F CB 1.386 40.259 39.000 -0.211 0.000 1.315 151 F HN 0.504 nan 8.300 nan 0.000 0.447 152 N N 2.857 121.337 118.700 -0.366 0.000 2.727 152 N HA -0.270 4.469 4.740 -0.001 0.000 0.249 152 N C -0.404 174.964 175.510 -0.237 0.000 1.048 152 N CA 0.933 53.875 53.050 -0.180 0.000 0.714 152 N CB -1.134 37.376 38.487 0.037 0.000 0.959 152 N HN 0.650 nan 8.380 nan 0.000 0.544 153 N N -2.483 115.943 118.700 -0.456 0.000 2.850 153 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 153 N C -0.580 174.782 175.510 -0.246 0.000 1.060 153 N CA 1.744 54.604 53.050 -0.315 0.000 0.825 153 N CB -0.917 37.506 38.487 -0.106 0.000 1.132 153 N HN 0.884 nan 8.380 nan 0.000 0.564 154 R N -1.010 119.240 120.500 -0.418 0.000 2.725 154 R HA 0.727 5.067 4.340 -0.001 0.000 0.277 154 R C -0.699 175.596 176.300 -0.008 0.000 0.987 154 R CA -0.956 55.079 56.100 -0.109 0.000 0.901 154 R CB 1.610 31.886 30.300 -0.041 0.000 1.207 154 R HN -0.017 nan 8.270 nan 0.000 0.463 158 G N 2.153 110.915 108.800 -0.063 0.000 2.421 158 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 158 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 158 G C 0.739 175.577 174.900 -0.104 0.000 1.171 158 G CA 0.922 45.967 45.100 -0.090 0.000 0.775 158 G HN 0.733 nan 8.290 nan 0.000 0.543 159 N N -0.179 118.449 118.700 -0.120 0.000 2.421 159 N HA 0.072 4.811 4.740 -0.001 0.000 0.201 159 N C 1.403 176.891 175.510 -0.037 0.000 1.198 159 N CA 0.002 52.999 53.050 -0.089 0.000 0.838 159 N CB 0.154 38.556 38.487 -0.142 0.000 1.011 159 N HN 0.147 nan 8.380 nan 0.000 0.463 160 R N -0.424 120.054 120.500 -0.035 0.000 2.404 160 R HA 0.180 4.519 4.340 -0.001 0.000 0.237 160 R C 0.180 176.476 176.300 -0.006 0.000 0.907 160 R CA 0.096 56.189 56.100 -0.011 0.000 1.063 160 R CB 0.192 30.490 30.300 -0.003 0.000 1.134 160 R HN 0.408 nan 8.270 nan 0.000 0.529 161 S N 0.387 116.078 115.700 -0.017 0.000 2.654 161 S HA 0.709 5.178 4.470 -0.001 0.000 0.283 161 S C -0.278 174.331 174.600 0.015 0.000 1.180 161 S CA -0.669 57.542 58.200 0.019 0.000 1.021 161 S CB 2.510 65.720 63.200 0.017 0.000 1.018 161 S HN 0.109 nan 8.310 nan 0.000 0.532 162 R N 0.201 120.744 120.500 0.072 0.000 2.522 162 R HA 0.325 4.665 4.340 -0.001 0.000 0.273 162 R C -1.570 174.700 176.300 -0.050 0.000 1.133 162 R CA -0.360 55.735 56.100 -0.008 0.000 0.969 162 R CB 1.463 31.747 30.300 -0.028 0.000 1.235 162 R HN 0.838 nan 8.270 nan 0.000 0.433 163 K N 1.935 122.211 120.400 -0.206 0.000 2.402 163 K HA 0.091 4.410 4.320 -0.001 0.000 0.285 163 K C 0.034 176.434 176.600 -0.334 0.000 1.054 163 K CA 0.406 56.316 56.287 -0.628 0.000 1.001 163 K CB 0.582 32.702 32.500 -0.633 0.000 0.946 163 K HN 0.724 nan 8.250 nan 0.000 0.473 164 S N 2.584 118.118 115.700 -0.276 0.000 2.514 164 S HA 0.100 4.569 4.470 -0.001 0.000 0.223 164 S C 0.025 174.629 174.600 0.006 0.000 1.046 164 S CA -0.160 58.009 58.200 -0.052 0.000 0.914 164 S CB -0.070 63.186 63.200 0.093 0.000 0.807 164 S HN 0.641 nan 8.310 nan 0.000 0.497 165 H N 0.648 119.572 119.070 -0.243 0.000 2.797 165 H HA 0.915 5.471 4.556 -0.001 0.000 0.372 165 H C -0.108 175.103 175.328 -0.195 0.000 1.168 165 H CA -0.188 55.764 56.048 -0.158 0.000 1.163 165 H CB 1.781 31.493 29.762 -0.084 0.000 1.778 165 H HN 0.400 nan 8.280 nan 0.000 0.551 169 F N 3.491 123.476 119.950 0.057 0.000 2.564 169 F HA 0.682 5.208 4.527 -0.000 0.000 0.361 169 F C -0.005 175.820 175.800 0.043 0.000 1.161 169 F CA -1.169 56.856 58.000 0.041 0.000 1.198 169 F CB 1.066 40.064 39.000 -0.004 0.000 1.424 169 F HN -0.095 nan 8.300 nan 0.000 0.517 170 S N 3.867 119.429 115.700 -0.231 0.000 2.546 170 S HA 0.579 5.048 4.470 -0.001 0.000 0.290 170 S C 0.215 174.479 174.600 -0.558 0.000 1.262 170 S CA 0.252 58.264 58.200 -0.314 0.000 1.083 170 S CB 0.094 63.180 63.200 -0.190 0.000 0.859 170 S HN 0.790 nan 8.310 nan 0.000 0.495 171 A N 3.424 125.904 122.820 -0.566 0.000 2.454 171 A HA 0.841 5.161 4.320 -0.001 0.000 0.302 171 A C -1.132 176.143 177.584 -0.515 0.000 1.079 171 A CA -0.705 51.047 52.037 -0.474 0.000 0.731 171 A CB 0.883 19.597 19.000 -0.477 0.000 1.299 171 A HN 0.641 nan 8.150 nan 0.000 0.413 172 F N 1.433 121.280 119.950 -0.171 0.000 2.467 172 F HA 0.564 5.090 4.527 -0.001 0.000 0.336 172 F C 0.902 176.669 175.800 -0.054 0.000 1.123 172 F CA -0.045 57.877 58.000 -0.131 0.000 0.964 172 F CB 2.455 41.359 39.000 -0.159 0.000 1.136 172 F HN 0.643 nan 8.300 nan 0.000 0.447 173 S N 0.531 116.291 115.700 0.100 0.000 2.689 173 S HA 0.666 5.136 4.470 -0.001 0.000 0.306 173 S C -0.488 174.154 174.600 0.069 0.000 1.104 173 S CA -0.876 57.371 58.200 0.079 0.000 0.973 173 S CB 1.777 65.012 63.200 0.058 0.000 1.121 173 S HN 0.480 nan 8.310 nan 0.000 0.523 174 S N 1.630 117.361 115.700 0.052 0.000 2.130 174 S HA 0.411 4.880 4.470 -0.001 0.000 0.165 174 S C -1.805 172.815 174.600 0.032 0.000 1.677 174 S CA -1.606 56.616 58.200 0.037 0.000 1.227 174 S CB 0.372 63.593 63.200 0.035 0.000 1.115 174 S HN 0.611 nan 8.310 nan 0.000 0.452 175 P HA 0.003 nan 4.420 nan 0.000 0.218 175 P C 0.359 177.676 177.300 0.029 0.000 1.149 175 P CA 1.009 64.128 63.100 0.031 0.000 0.817 175 P CB 0.104 31.821 31.700 0.028 0.000 0.785 176 N N -0.679 118.037 118.700 0.028 0.000 2.234 176 N HA 0.215 4.954 4.740 -0.001 0.000 0.227 176 N C -0.234 175.290 175.510 0.024 0.000 1.151 176 N CA -0.059 53.008 53.050 0.029 0.000 0.865 176 N CB 0.864 39.372 38.487 0.035 0.000 1.066 176 N HN 0.147 nan 8.380 nan 0.000 0.515 177 L N 0.612 121.848 121.223 0.021 0.000 2.588 177 L HA 0.456 4.796 4.340 -0.001 0.000 0.263 177 L C -2.742 174.139 176.870 0.019 0.000 0.935 177 L CA -1.362 53.488 54.840 0.017 0.000 0.891 177 L CB 2.152 44.218 42.059 0.012 0.000 1.318 177 L HN -0.200 nan 8.230 nan 0.000 0.409 178 P HA 0.134 nan 4.420 nan 0.000 0.266 178 P C -2.500 174.813 177.300 0.021 0.000 1.193 178 P CA -0.448 62.663 63.100 0.019 0.000 0.770 178 P CB -0.376 31.333 31.700 0.016 0.000 0.836 179 P HA -0.017 nan 4.420 nan 0.000 0.266 179 P C 0.777 178.093 177.300 0.026 0.000 1.193 179 P CA 0.353 63.471 63.100 0.029 0.000 0.770 179 P CB 0.626 32.345 31.700 0.032 0.000 0.836 180 L N 1.158 122.400 121.223 0.032 0.000 2.217 180 L HA 0.097 4.436 4.340 -0.001 0.000 0.211 180 L C 1.348 178.231 176.870 0.020 0.000 1.107 180 L CA 1.010 55.866 54.840 0.026 0.000 0.783 180 L CB -0.224 41.853 42.059 0.030 0.000 0.919 180 L HN 0.371 nan 8.230 nan 0.000 0.442 181 L N -1.087 120.155 121.223 0.031 0.000 2.612 181 L HA 0.444 4.784 4.340 -0.001 0.000 0.256 181 L C -1.777 175.117 176.870 0.040 0.000 0.949 181 L CA -0.682 54.164 54.840 0.010 0.000 0.867 181 L CB 2.418 44.469 42.059 -0.012 0.000 1.417 181 L HN -0.286 nan 8.230 nan 0.000 0.414 182 E N 2.711 122.916 120.200 0.009 0.000 2.191 182 E HA 0.657 5.007 4.350 -0.001 0.000 0.263 182 E C -0.817 175.795 176.600 0.020 0.000 0.881 182 E CA -0.183 56.229 56.400 0.021 0.000 0.757 182 E CB 2.070 31.771 29.700 0.002 0.000 1.147 182 E HN 0.629 nan 8.360 nan 0.000 0.414 183 A N 4.020 126.885 122.820 0.076 0.000 3.173 183 A HA 0.614 4.933 4.320 -0.001 0.000 0.304 183 A C 0.539 178.153 177.584 0.050 0.000 1.318 183 A CA 0.092 52.185 52.037 0.094 0.000 1.069 183 A CB -0.097 19.079 19.000 0.294 0.000 1.147 183 A HN 0.610 nan 8.150 nan 0.000 0.547 184 G N -0.057 108.750 108.800 0.013 0.000 2.975 184 G HA2 0.367 4.326 3.960 -0.001 0.000 0.159 184 G HA3 0.367 4.326 3.960 -0.001 0.000 0.159 184 G C 1.041 175.937 174.900 -0.007 0.000 1.525 184 G CA 0.061 45.161 45.100 0.000 0.000 1.075 184 G HN 0.353 nan 8.290 nan 0.000 0.574 185 I N 0.537 121.100 120.570 -0.011 0.000 2.208 185 I HA -0.063 4.106 4.170 -0.001 0.000 0.245 185 I C 0.348 176.458 176.117 -0.012 0.000 1.097 185 I CA 0.788 62.080 61.300 -0.015 0.000 1.363 185 I CB -0.164 37.828 38.000 -0.013 0.000 1.051 185 I HN 0.200 nan 8.210 nan 0.000 0.413 186 N N 1.003 119.698 118.700 -0.008 0.000 2.314 186 N HA 0.266 5.005 4.740 -0.001 0.000 0.304 186 N C -0.731 174.762 175.510 -0.029 0.000 1.073 186 N CA -0.659 52.389 53.050 -0.003 0.000 0.822 186 N CB 1.917 40.407 38.487 0.006 0.000 1.280 186 N HN -0.108 nan 8.380 nan 0.000 0.489 187 I N 1.728 122.260 120.570 -0.063 0.000 2.505 187 I HA 0.032 4.201 4.170 -0.001 0.000 0.287 187 I C 0.506 176.500 176.117 -0.205 0.000 1.104 187 I CA 0.496 61.677 61.300 -0.199 0.000 1.387 187 I CB -0.518 37.182 38.000 -0.501 0.000 1.404 187 I HN 0.334 nan 8.210 nan 0.000 0.528 188 E N 6.453 126.575 120.200 -0.130 0.000 2.102 188 E HA 0.306 4.656 4.350 -0.001 0.000 0.263 188 E C -0.651 175.907 176.600 -0.070 0.000 0.894 188 E CA -0.885 55.469 56.400 -0.077 0.000 0.746 188 E CB 1.651 31.331 29.700 -0.033 0.000 1.129 188 E HN 0.389 nan 8.360 nan 0.000 0.416 189 L N 0.945 122.132 121.223 -0.061 0.000 2.397 189 L HA 0.364 4.704 4.340 -0.001 0.000 0.271 189 L C 0.342 177.212 176.870 -0.001 0.000 1.148 189 L CA -0.416 54.407 54.840 -0.028 0.000 0.825 189 L CB 0.858 42.921 42.059 0.007 0.000 1.117 189 L HN 0.283 nan 8.230 nan 0.000 0.456 190 S N 1.151 116.853 115.700 0.004 0.000 2.593 190 S HA 0.239 4.708 4.470 -0.001 0.000 0.269 190 S C 1.015 175.623 174.600 0.013 0.000 1.334 190 S CA 0.003 58.209 58.200 0.009 0.000 1.015 190 S CB 0.585 63.791 63.200 0.011 0.000 0.912 190 S HN 0.778 nan 8.310 nan 0.000 0.541 191 T N 1.247 115.809 114.554 0.012 0.000 2.867 191 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 191 T C 0.533 175.241 174.700 0.013 0.000 1.057 191 T CA 1.194 63.302 62.100 0.013 0.000 1.136 191 T CB -0.548 68.326 68.868 0.011 0.000 0.874 191 T HN 0.631 nan 8.240 nan 0.000 0.466 192 N N 1.842 120.549 118.700 0.011 0.000 3.259 192 N HA 0.376 5.115 4.740 -0.001 0.000 0.308 192 N C -1.243 174.274 175.510 0.011 0.000 1.334 192 N CA 0.017 53.072 53.050 0.010 0.000 1.202 192 N CB 0.406 38.897 38.487 0.007 0.000 1.485 192 N HN 0.149 nan 8.380 nan 0.000 0.549 193 V N 0.721 120.644 119.914 0.015 0.000 2.789 193 V HA 0.273 4.393 4.120 -0.001 0.000 0.300 193 V C -0.929 175.179 176.094 0.023 0.000 1.184 193 V CA -0.997 61.314 62.300 0.018 0.000 0.930 193 V CB 2.616 34.451 31.823 0.020 0.000 1.041 193 V HN 0.276 nan 8.190 nan 0.000 0.430 194 K N 3.832 124.245 120.400 0.022 0.000 2.324 194 K HA 0.837 5.156 4.320 -0.001 0.000 0.253 194 K C -1.152 175.464 176.600 0.026 0.000 0.932 194 K CA -0.849 55.452 56.287 0.023 0.000 0.799 194 K CB 2.613 35.123 32.500 0.016 0.000 1.154 194 K HN 0.272 nan 8.250 nan 0.000 0.425 195 V N 2.773 122.704 119.914 0.028 0.000 2.530 195 V HA -0.005 4.114 4.120 -0.001 0.000 0.282 195 V C 0.443 176.541 176.094 0.007 0.000 1.048 195 V CA 0.281 62.595 62.300 0.024 0.000 0.997 195 V CB 0.493 32.328 31.823 0.021 0.000 0.987 195 V HN 1.052 nan 8.190 nan 0.000 0.477 196 D N 2.890 123.293 120.400 0.006 0.000 2.699 196 D HA -0.193 4.447 4.640 -0.001 0.000 0.239 196 D C 0.450 176.754 176.300 0.007 0.000 1.136 196 D CA 1.014 55.015 54.000 0.000 0.000 0.668 196 D CB -0.372 40.418 40.800 -0.017 0.000 1.060 196 D HN 0.871 nan 8.370 nan 0.000 0.429 197 E N 0.880 121.089 120.200 0.015 0.000 2.366 197 E HA 0.036 4.385 4.350 -0.001 0.000 0.266 197 E C 0.173 176.786 176.600 0.023 0.000 1.015 197 E CA 0.024 56.434 56.400 0.017 0.000 0.906 197 E CB 0.586 30.296 29.700 0.018 0.000 0.979 197 E HN 0.164 nan 8.360 nan 0.000 0.443 198 K N 4.927 125.340 120.400 0.022 0.000 2.218 198 K HA 0.269 4.589 4.320 -0.001 0.000 0.276 198 K C -2.020 174.604 176.600 0.040 0.000 1.022 198 K CA -1.586 54.719 56.287 0.029 0.000 0.946 198 K CB 0.765 33.279 32.500 0.022 0.000 1.000 198 K HN 0.470 nan 8.250 nan 0.000 0.468 199 P HA 0.052 nan 4.420 nan 0.000 0.277 199 P C -0.106 177.227 177.300 0.056 0.000 1.240 199 P CA -0.361 62.779 63.100 0.066 0.000 0.798 199 P CB 1.244 33.005 31.700 0.102 0.000 0.979 200 S N -0.109 115.621 115.700 0.049 0.000 2.556 200 S HA 0.403 4.872 4.470 -0.001 0.000 0.216 200 S C 0.834 175.459 174.600 0.042 0.000 0.970 200 S CA 0.230 58.454 58.200 0.040 0.000 0.912 200 S CB -0.285 62.934 63.200 0.032 0.000 0.790 200 S HN 0.753 nan 8.310 nan 0.000 0.504 201 G N 0.097 108.928 108.800 0.053 0.000 2.721 201 G HA2 0.517 4.476 3.960 -0.001 0.000 0.296 201 G HA3 0.517 4.476 3.960 -0.001 0.000 0.296 201 G C -1.843 173.099 174.900 0.070 0.000 1.383 201 G CA -0.816 44.314 45.100 0.050 0.000 0.788 201 G HN 0.216 nan 8.290 nan 0.000 0.500 202 E N -0.415 119.822 120.200 0.061 0.000 2.360 202 E HA 0.351 4.700 4.350 -0.001 0.000 0.269 202 E C -0.581 176.063 176.600 0.074 0.000 1.022 202 E CA -0.536 55.914 56.400 0.083 0.000 0.887 202 E CB 0.638 30.374 29.700 0.060 0.000 0.990 202 E HN 0.323 nan 8.360 nan 0.000 0.426 203 F N 4.669 124.587 119.950 -0.052 0.000 2.538 203 F HA 0.184 4.710 4.527 -0.001 0.000 0.371 203 F C -0.176 175.516 175.800 -0.180 0.000 1.087 203 F CA 0.419 58.302 58.000 -0.195 0.000 1.250 203 F CB 0.426 39.102 39.000 -0.540 0.000 1.110 203 F HN 0.255 nan 8.300 nan 0.000 0.570 204 K N 5.037 124.820 120.400 -1.028 0.000 2.477 204 K HA 0.622 4.942 4.320 -0.001 0.000 0.255 204 K C -2.047 174.044 176.600 -0.849 0.000 0.952 204 K CA -0.898 54.937 56.287 -0.754 0.000 0.826 204 K CB 2.170 34.491 32.500 -0.298 0.000 1.331 204 K HN 0.469 nan 8.250 nan 0.000 0.437 205 V N 3.776 123.422 119.914 -0.446 0.000 2.333 205 V HA 0.261 4.380 4.120 -0.001 0.000 0.274 205 V C -0.446 175.632 176.094 -0.028 0.000 1.028 205 V CA -1.056 61.167 62.300 -0.128 0.000 0.851 205 V CB 0.978 32.819 31.823 0.029 0.000 1.000 205 V HN 0.663 nan 8.190 nan 0.000 0.456 206 N N 6.797 125.516 118.700 0.031 0.000 2.472 206 N HA 0.364 5.103 4.740 -0.001 0.000 0.277 206 N C -2.222 173.367 175.510 0.133 0.000 1.081 206 N CA -1.030 52.090 53.050 0.117 0.000 0.973 206 N CB 1.594 40.256 38.487 0.292 0.000 1.105 206 N HN 0.418 nan 8.380 nan 0.000 0.470 207 P HA 0.291 nan 4.420 nan 0.000 0.274 207 P C -0.363 177.027 177.300 0.151 0.000 1.260 207 P CA -0.187 62.978 63.100 0.109 0.000 0.793 207 P CB 1.346 33.090 31.700 0.073 0.000 1.048 208 I N -0.414 120.252 120.570 0.160 0.000 2.685 208 I HA 0.229 4.399 4.170 -0.001 0.000 0.289 208 I C -0.459 175.766 176.117 0.180 0.000 1.292 208 I CA -0.202 61.227 61.300 0.215 0.000 1.050 208 I CB 2.169 40.356 38.000 0.311 0.000 1.301 208 I HN 0.460 nan 8.210 nan 0.000 0.425 209 T N 3.444 118.097 114.554 0.165 0.000 2.924 209 T HA 0.690 5.039 4.350 -0.001 0.000 0.291 209 T C -2.903 171.903 174.700 0.176 0.000 1.045 209 T CA -2.343 59.826 62.100 0.116 0.000 1.015 209 T CB 1.927 70.831 68.868 0.060 0.000 1.103 209 T HN 0.121 nan 8.240 nan 0.000 0.496 210 P HA 0.295 nan 4.420 nan 0.000 0.268 210 P C -0.781 176.552 177.300 0.056 0.000 1.205 210 P CA -0.228 62.954 63.100 0.137 0.000 0.771 210 P CB 0.359 32.072 31.700 0.022 0.000 0.858 211 Q N 2.754 122.525 119.800 -0.048 0.000 2.394 211 Q HA 0.412 4.751 4.340 -0.001 0.000 0.273 211 Q C -2.405 173.520 176.000 -0.125 0.000 1.089 211 Q CA -2.101 53.587 55.803 -0.193 0.000 0.812 211 Q CB 1.701 30.169 28.738 -0.450 0.000 1.353 211 Q HN 0.325 nan 8.270 nan 0.000 0.438 212 P HA 0.379 nan 4.420 nan 0.000 0.234 212 P C -0.559 176.715 177.300 -0.043 0.000 1.799 212 P CA -0.107 62.968 63.100 -0.041 0.000 1.118 212 P CB -0.066 31.615 31.700 -0.031 0.000 1.827 213 I N 1.559 122.107 120.570 -0.035 0.000 2.353 213 I HA 0.390 4.559 4.170 -0.001 0.000 0.293 213 I C 1.180 177.305 176.117 0.012 0.000 0.992 213 I CA -0.537 60.753 61.300 -0.018 0.000 1.268 213 I CB 1.619 39.615 38.000 -0.007 0.000 1.387 213 I HN 0.201 nan 8.210 nan 0.000 0.478 214 G N 5.411 114.217 108.800 0.010 0.000 2.353 214 G HA2 0.470 4.429 3.960 -0.001 0.000 0.284 214 G HA3 0.470 4.429 3.960 -0.001 0.000 0.284 214 G C -0.451 174.465 174.900 0.027 0.000 1.172 214 G CA -0.236 44.874 45.100 0.017 0.000 0.854 214 G HN 0.404 nan 8.290 nan 0.000 0.485 215 V N 4.618 124.554 119.914 0.036 0.000 2.250 215 V HA 0.199 4.319 4.120 -0.001 0.000 0.268 215 V C 0.031 176.148 176.094 0.038 0.000 1.043 215 V CA -0.703 61.622 62.300 0.042 0.000 0.814 215 V CB 0.037 31.898 31.823 0.063 0.000 1.072 215 V HN 0.736 nan 8.190 nan 0.000 0.451 216 I N 1.314 121.900 120.570 0.028 0.000 2.395 216 I HA 0.705 4.875 4.170 -0.001 0.000 0.289 216 I C 0.484 176.620 176.117 0.032 0.000 1.023 216 I CA 0.609 61.929 61.300 0.033 0.000 1.350 216 I CB 0.982 38.993 38.000 0.017 0.000 1.409 216 I HN 0.267 nan 8.210 nan 0.000 0.507 220 P HA 0.176 nan 4.420 nan 0.000 0.259 220 P C 0.846 178.216 177.300 0.117 0.000 1.163 220 P CA 2.553 65.754 63.100 0.170 0.000 0.760 220 P CB 0.358 32.120 31.700 0.102 0.000 0.762 221 G N 3.248 112.065 108.800 0.028 0.000 2.179 221 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 221 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 221 G C 0.281 175.101 174.900 -0.133 0.000 1.010 221 G CA -0.154 44.942 45.100 -0.007 0.000 0.736 221 G HN 0.655 nan 8.290 nan 0.000 0.513 222 I N 1.898 122.221 120.570 -0.412 0.000 2.683 222 I HA 0.364 4.534 4.170 -0.001 0.000 0.286 222 I C 1.117 177.080 176.117 -0.257 0.000 1.175 222 I CA 0.410 61.291 61.300 -0.697 0.000 1.429 222 I CB 0.577 37.975 38.000 -1.003 0.000 1.371 222 I HN 0.429 nan 8.210 nan 0.000 0.569 223 S N 5.002 120.605 115.700 -0.162 0.000 2.584 223 S HA 0.155 4.624 4.470 -0.001 0.000 0.273 223 S C 1.076 175.617 174.600 -0.098 0.000 1.311 223 S CA 0.132 58.269 58.200 -0.105 0.000 1.034 223 S CB 1.029 64.146 63.200 -0.138 0.000 0.939 223 S HN 0.841 nan 8.310 nan 0.000 0.513 224 H N 1.418 120.460 119.070 -0.046 0.000 2.457 224 H HA 0.019 4.575 4.556 -0.001 0.000 0.297 224 H C 1.439 176.752 175.328 -0.024 0.000 1.092 224 H CA 1.696 57.721 56.048 -0.038 0.000 1.309 224 H CB -0.323 29.420 29.762 -0.031 0.000 1.382 224 H HN 0.777 nan 8.280 nan 0.000 0.535 225 E N 0.952 120.919 120.200 -0.389 0.000 2.107 225 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 225 E C 2.526 179.069 176.600 -0.095 0.000 0.982 225 E CA 1.185 57.449 56.400 -0.227 0.000 0.809 225 E CB 0.046 29.581 29.700 -0.274 0.000 0.756 225 E HN 0.508 nan 8.360 nan 0.000 0.459 226 V N 0.315 120.182 119.914 -0.077 0.000 2.453 226 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 226 V C 2.010 178.099 176.094 -0.008 0.000 1.048 226 V CA 1.171 63.459 62.300 -0.020 0.000 1.049 226 V CB -0.353 31.483 31.823 0.021 0.000 0.672 226 V HN 0.146 nan 8.190 nan 0.000 0.457 227 I N 0.514 121.075 120.570 -0.015 0.000 2.208 227 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 227 I C 2.865 178.985 176.117 0.004 0.000 1.097 227 I CA 2.227 63.524 61.300 -0.004 0.000 1.363 227 I CB -1.288 36.710 38.000 -0.004 0.000 1.051 227 I HN 0.432 nan 8.210 nan 0.000 0.413 228 R N 0.888 121.393 120.500 0.009 0.000 2.083 228 R HA -0.213 4.127 4.340 -0.001 0.000 0.237 228 R C 2.039 178.341 176.300 0.003 0.000 1.137 228 R CA 1.893 58.001 56.100 0.013 0.000 0.951 228 R CB -0.118 30.196 30.300 0.023 0.000 0.851 228 R HN 0.363 nan 8.270 nan 0.000 0.434 229 N N -0.141 118.557 118.700 -0.003 0.000 2.069 229 N HA -0.149 4.590 4.740 -0.001 0.000 0.191 229 N C 1.759 177.269 175.510 0.000 0.000 1.031 229 N CA 2.190 55.239 53.050 -0.003 0.000 0.852 229 N CB -0.678 37.806 38.487 -0.005 0.000 1.018 229 N HN 0.436 nan 8.380 nan 0.000 0.423 230 T N -1.704 112.852 114.554 0.004 0.000 3.051 230 T HA 0.023 4.372 4.350 -0.001 0.000 0.269 230 T C 1.600 176.302 174.700 0.002 0.000 1.127 230 T CA 0.633 62.736 62.100 0.006 0.000 1.107 230 T CB -0.282 68.593 68.868 0.012 0.000 0.898 230 T HN 0.125 nan 8.240 nan 0.000 0.517 231 L N 0.143 121.366 121.223 0.001 0.000 2.607 231 L HA 0.420 4.760 4.340 -0.001 0.000 0.228 231 L C 0.842 177.709 176.870 -0.005 0.000 1.123 231 L CA -0.291 54.548 54.840 -0.002 0.000 0.890 231 L CB -0.244 41.814 42.059 -0.002 0.000 1.103 231 L HN 0.220 nan 8.230 nan 0.000 0.468 232 L N 0.091 121.311 121.223 -0.005 0.000 2.479 232 L HA 0.030 4.369 4.340 -0.001 0.000 0.270 232 L C 0.877 177.741 176.870 -0.010 0.000 1.236 232 L CA -0.251 54.584 54.840 -0.007 0.000 0.823 232 L CB 0.120 42.175 42.059 -0.006 0.000 1.098 232 L HN 0.155 nan 8.230 nan 0.000 0.500 233 Q N 2.306 122.099 119.800 -0.012 0.000 2.349 233 Q HA 0.028 4.368 4.340 -0.001 0.000 0.287 233 Q C -1.488 174.505 176.000 -0.012 0.000 1.044 233 Q CA -0.717 55.078 55.803 -0.014 0.000 0.918 233 Q CB 0.444 29.173 28.738 -0.015 0.000 1.242 233 Q HN 0.391 nan 8.270 nan 0.000 0.405 234 P HA 0.076 nan 4.420 nan 0.000 0.262 234 P C -0.050 177.240 177.300 -0.017 0.000 1.304 234 P CA -0.043 63.047 63.100 -0.016 0.000 0.859 234 P CB 0.393 32.083 31.700 -0.017 0.000 1.310 235 V N 3.726 123.631 119.914 -0.015 0.000 2.681 235 V HA -0.110 4.009 4.120 -0.001 0.000 0.306 235 V C 1.704 177.789 176.094 -0.014 0.000 1.077 235 V CA 1.169 63.460 62.300 -0.015 0.000 1.224 235 V CB -0.252 31.566 31.823 -0.008 0.000 0.879 235 V HN 0.399 nan 8.190 nan 0.000 0.494 236 N N 2.898 121.586 118.700 -0.019 0.000 2.181 236 N HA 0.378 5.117 4.740 -0.001 0.000 0.207 236 N C -0.128 175.384 175.510 0.004 0.000 1.182 236 N CA 0.565 53.610 53.050 -0.008 0.000 0.893 236 N CB 1.105 39.581 38.487 -0.018 0.000 1.032 236 N HN 0.705 nan 8.380 nan 0.000 0.513 240 L N 6.262 127.469 121.223 -0.027 0.000 2.275 240 L HA 0.538 4.878 4.340 -0.001 0.000 0.288 240 L C -0.533 176.302 176.870 -0.058 0.000 1.046 240 L CA -0.683 54.127 54.840 -0.050 0.000 0.805 240 L CB 1.255 43.269 42.059 -0.075 0.000 1.193 240 L HN 0.417 nan 8.230 nan 0.000 0.426 241 L N 4.122 125.310 121.223 -0.057 0.000 2.259 241 L HA 0.359 4.699 4.340 -0.001 0.000 0.288 241 L C 0.633 177.415 176.870 -0.147 0.000 1.051 241 L CA -0.334 54.470 54.840 -0.060 0.000 0.824 241 L CB 0.980 43.033 42.059 -0.010 0.000 1.206 241 L HN 0.654 nan 8.230 nan 0.000 0.429 242 T N -1.452 112.986 114.554 -0.193 0.000 2.889 242 T HA 0.648 4.997 4.350 -0.001 0.000 0.278 242 T C -0.032 174.499 174.700 -0.281 0.000 0.995 242 T CA -0.655 61.207 62.100 -0.396 0.000 0.966 242 T CB 1.043 69.734 68.868 -0.295 0.000 1.237 242 T HN 0.044 nan 8.240 nan 0.000 0.591 243 F N 0.220 120.175 119.950 0.009 0.000 2.378 243 F HA 0.624 5.150 4.527 -0.001 0.000 0.325 243 F C 1.801 177.606 175.800 0.007 0.000 1.097 243 F CA -0.059 57.948 58.000 0.012 0.000 1.079 243 F CB -0.386 38.622 39.000 0.013 0.000 1.240 243 F HN 1.114 nan 8.300 nan 0.000 0.519 244 G N 0.644 109.580 108.800 0.226 0.000 2.660 244 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.321 244 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.321 244 G C 0.553 175.500 174.900 0.078 0.000 1.246 244 G CA 0.342 45.516 45.100 0.124 0.000 1.000 244 G HN 0.707 nan 8.290 nan 0.000 0.550 245 V N 2.015 121.966 119.914 0.061 0.000 3.499 245 V HA 0.502 4.621 4.120 -0.001 0.000 0.308 245 V C 1.671 177.773 176.094 0.014 0.000 1.319 245 V CA 1.502 63.825 62.300 0.037 0.000 1.194 245 V CB -0.237 31.608 31.823 0.036 0.000 1.072 245 V HN 2.493 nan 8.190 nan 0.000 0.426 246 G N 0.805 109.612 108.800 0.013 0.000 2.155 246 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.135 246 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.135 246 G C -0.278 174.601 174.900 -0.035 0.000 1.023 246 G CA -0.401 44.681 45.100 -0.030 0.000 0.688 246 G HN 0.539 nan 8.290 nan 0.000 0.499 247 N N 0.752 119.458 118.700 0.010 0.000 2.472 247 N HA 0.647 5.386 4.740 -0.001 0.000 0.277 247 N C 0.469 175.955 175.510 -0.040 0.000 1.081 247 N CA 0.590 53.658 53.050 0.030 0.000 0.973 247 N CB 1.331 39.888 38.487 0.116 0.000 1.105 247 N HN 0.655 nan 8.380 nan 0.000 0.470 248 A N 2.617 125.403 122.820 -0.058 0.000 2.288 248 A HA 0.700 5.019 4.320 -0.001 0.000 0.328 248 A C -2.303 175.288 177.584 0.012 0.000 1.123 248 A CA -1.382 50.590 52.037 -0.107 0.000 0.861 248 A CB 0.101 19.030 19.000 -0.118 0.000 1.272 248 A HN 0.476 nan 8.150 nan 0.000 0.490 249 P HA 0.090 nan 4.420 nan 0.000 0.268 249 P C 0.639 177.948 177.300 0.015 0.000 1.204 249 P CA -0.067 63.065 63.100 0.052 0.000 0.768 249 P CB 0.588 32.312 31.700 0.040 0.000 0.842 250 Q N 3.229 123.041 119.800 0.021 0.000 2.181 250 Q HA -0.259 4.080 4.340 -0.001 0.000 0.205 250 Q C 0.218 176.214 176.000 -0.007 0.000 0.980 250 Q CA 1.150 56.956 55.803 0.005 0.000 0.862 250 Q CB -0.819 27.924 28.738 0.008 0.000 0.905 250 Q HN 0.643 nan 8.270 nan 0.000 0.429 251 N N 2.156 120.854 118.700 -0.005 0.000 2.315 251 N HA -0.046 4.693 4.740 -0.001 0.000 0.270 251 N C -1.925 173.563 175.510 -0.035 0.000 1.329 251 N CA -0.533 52.508 53.050 -0.016 0.000 0.860 251 N CB 0.659 39.142 38.487 -0.006 0.000 1.095 251 N HN -0.050 nan 8.380 nan 0.000 0.487 252 P HA -0.293 nan 4.420 nan 0.000 0.219 252 P C 0.625 177.870 177.300 -0.091 0.000 1.161 252 P CA 1.784 64.848 63.100 -0.060 0.000 0.909 252 P CB 0.101 31.765 31.700 -0.061 0.000 0.793 253 E N -1.134 118.979 120.200 -0.145 0.000 2.150 253 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 253 E C 2.133 178.635 176.600 -0.164 0.000 0.985 253 E CA 0.546 56.784 56.400 -0.270 0.000 0.814 253 E CB -0.577 28.755 29.700 -0.613 0.000 0.752 253 E HN 0.207 nan 8.360 nan 0.000 0.466 254 L N 0.963 122.150 121.223 -0.060 0.000 2.027 254 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 254 L C 2.238 179.093 176.870 -0.025 0.000 1.074 254 L CA 1.037 55.876 54.840 -0.002 0.000 0.745 254 L CB -0.113 41.944 42.059 -0.003 0.000 0.898 254 L HN 0.121 nan 8.230 nan 0.000 0.433 255 L N -0.270 120.931 121.223 -0.037 0.000 1.990 255 L HA -0.284 4.056 4.340 -0.001 0.000 0.213 255 L C 2.809 179.658 176.870 -0.034 0.000 1.072 255 L CA 1.500 56.319 54.840 -0.034 0.000 0.755 255 L CB -1.162 40.877 42.059 -0.034 0.000 0.889 255 L HN 0.394 nan 8.230 nan 0.000 0.432 256 A N -0.655 122.138 122.820 -0.045 0.000 2.032 256 A HA -0.299 4.020 4.320 -0.001 0.000 0.221 256 A C 2.193 179.758 177.584 -0.031 0.000 1.165 256 A CA 2.114 54.126 52.037 -0.043 0.000 0.645 256 A CB -0.490 18.474 19.000 -0.059 0.000 0.807 256 A HN 0.451 nan 8.150 nan 0.000 0.453 257 Q N -1.101 118.685 119.800 -0.023 0.000 2.212 257 Q HA 0.049 4.388 4.340 -0.001 0.000 0.199 257 Q C 1.632 177.627 176.000 -0.008 0.000 0.950 257 Q CA 0.887 56.688 55.803 -0.005 0.000 0.863 257 Q CB -0.282 28.470 28.738 0.024 0.000 0.944 257 Q HN 0.451 nan 8.270 nan 0.000 0.465 258 L N 0.584 121.799 121.223 -0.012 0.000 2.093 258 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 258 L C 2.157 179.021 176.870 -0.010 0.000 1.085 258 L CA 1.730 56.563 54.840 -0.012 0.000 0.755 258 L CB -0.869 41.180 42.059 -0.017 0.000 0.904 258 L HN 0.233 nan 8.230 nan 0.000 0.435 259 K N -0.370 120.021 120.400 -0.015 0.000 2.031 259 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 259 K C 2.142 178.728 176.600 -0.023 0.000 1.049 259 K CA 1.139 57.417 56.287 -0.015 0.000 0.939 259 K CB -0.052 32.437 32.500 -0.019 0.000 0.717 259 K HN 0.196 nan 8.250 nan 0.000 0.438 260 A N 1.329 124.134 122.820 -0.025 0.000 1.903 260 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 260 A C 2.347 179.908 177.584 -0.038 0.000 1.191 260 A CA 2.346 54.364 52.037 -0.031 0.000 0.638 260 A CB -0.993 17.993 19.000 -0.024 0.000 0.823 260 A HN 0.530 nan 8.150 nan 0.000 0.451 261 A N 0.019 122.823 122.820 -0.026 0.000 1.873 261 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 261 A C 2.513 180.075 177.584 -0.035 0.000 1.186 261 A CA 2.385 54.407 52.037 -0.025 0.000 0.616 261 A CB -1.065 17.929 19.000 -0.009 0.000 0.823 261 A HN 1.131 nan 8.150 nan 0.000 0.442 262 S N -0.147 115.544 115.700 -0.014 0.000 2.442 262 S HA -0.144 4.325 4.470 -0.001 0.000 0.236 262 S C 1.516 176.038 174.600 -0.130 0.000 1.007 262 S CA 1.369 59.569 58.200 -0.000 0.000 0.965 262 S CB -0.401 62.844 63.200 0.074 0.000 0.773 262 S HN 0.669 nan 8.310 nan 0.000 0.504 263 E N 1.465 121.597 120.200 -0.113 0.000 2.216 263 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 263 E C 1.901 178.378 176.600 -0.205 0.000 0.988 263 E CA 0.686 56.998 56.400 -0.147 0.000 0.834 263 E CB -0.028 29.623 29.700 -0.082 0.000 0.772 263 E HN 0.732 nan 8.360 nan 0.000 0.479 264 R N -0.126 120.270 120.500 -0.173 0.000 2.356 264 R HA 0.220 4.559 4.340 -0.001 0.000 0.234 264 R C 0.759 176.924 176.300 -0.224 0.000 0.929 264 R CA 0.521 56.523 56.100 -0.164 0.000 1.084 264 R CB 0.251 30.493 30.300 -0.097 0.000 1.105 264 R HN 0.069 nan 8.270 nan 0.000 0.515 265 G N 0.690 109.251 108.800 -0.397 0.000 2.207 265 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 265 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 265 G C -0.306 174.524 174.900 -0.117 0.000 1.053 265 G CA -0.244 44.510 45.100 -0.576 0.000 0.764 265 G HN 0.150 nan 8.290 nan 0.000 0.495 266 V N 2.287 122.192 119.914 -0.015 0.000 2.394 266 V HA 0.423 4.542 4.120 -0.001 0.000 0.282 266 V C 0.949 177.183 176.094 0.234 0.000 1.031 266 V CA -1.124 61.237 62.300 0.101 0.000 0.881 266 V CB 1.564 33.404 31.823 0.028 0.000 0.982 266 V HN 0.311 nan 8.190 nan 0.000 0.451 267 I N 6.015 126.708 120.570 0.205 0.000 2.505 267 I HA 0.122 4.291 4.170 -0.001 0.000 0.287 267 I C 0.059 176.205 176.117 0.049 0.000 1.104 267 I CA 0.417 61.782 61.300 0.108 0.000 1.387 267 I CB 1.020 39.011 38.000 -0.015 0.000 1.404 267 I HN 0.253 nan 8.210 nan 0.000 0.528 268 V N 8.150 128.089 119.914 0.043 0.000 2.347 268 V HA 0.368 4.487 4.120 -0.001 0.000 0.280 268 V C 0.220 176.304 176.094 -0.016 0.000 1.021 268 V CA -0.631 61.675 62.300 0.010 0.000 0.847 268 V CB 1.680 33.509 31.823 0.010 0.000 0.990 268 V HN 0.437 nan 8.190 nan 0.000 0.444 269 V N 3.377 123.277 119.914 -0.024 0.000 2.581 269 V HA 0.561 4.680 4.120 -0.001 0.000 0.303 269 V C -0.199 175.866 176.094 -0.047 0.000 1.041 269 V CA -0.805 61.471 62.300 -0.039 0.000 0.907 269 V CB 2.080 33.886 31.823 -0.028 0.000 0.994 269 V HN 0.818 nan 8.190 nan 0.000 0.442 270 N N 3.672 122.330 118.700 -0.072 0.000 2.476 270 N HA 0.581 5.320 4.740 -0.001 0.000 0.257 270 N C -1.249 174.214 175.510 -0.079 0.000 0.970 270 N CA -0.279 52.722 53.050 -0.082 0.000 0.938 270 N CB 0.848 39.274 38.487 -0.102 0.000 1.144 270 N HN 0.713 nan 8.380 nan 0.000 0.500 271 L N 0.740 121.931 121.223 -0.053 0.000 2.301 271 L HA 0.529 4.868 4.340 -0.001 0.000 0.264 271 L C 0.628 177.481 176.870 -0.029 0.000 1.016 271 L CA -1.006 53.816 54.840 -0.030 0.000 0.821 271 L CB 2.021 44.078 42.059 -0.004 0.000 1.346 271 L HN 0.351 nan 8.230 nan 0.000 0.429 272 T N -0.572 113.979 114.554 -0.005 0.000 2.909 272 T HA 0.148 4.497 4.350 -0.001 0.000 0.286 272 T C 0.756 175.469 174.700 0.023 0.000 1.002 272 T CA -0.159 61.945 62.100 0.007 0.000 1.074 272 T CB 1.194 70.078 68.868 0.026 0.000 0.984 272 T HN 0.621 nan 8.240 nan 0.000 0.495 273 Q N 1.302 121.125 119.800 0.039 0.000 2.167 273 Q HA -0.007 4.333 4.340 -0.001 0.000 0.202 273 Q C 0.870 176.904 176.000 0.058 0.000 0.970 273 Q CA 0.625 56.463 55.803 0.059 0.000 0.855 273 Q CB -0.121 28.682 28.738 0.108 0.000 0.911 273 Q HN 0.667 nan 8.270 nan 0.000 0.438 274 C N 1.010 120.347 119.300 0.061 0.000 2.679 274 C HA -0.053 4.407 4.460 -0.001 0.000 0.417 274 C C 2.030 177.042 174.990 0.037 0.000 1.302 274 C CA -0.635 58.413 59.018 0.050 0.000 1.973 274 C CB -0.214 27.558 27.740 0.053 0.000 2.715 274 C HN 0.488 nan 8.230 nan 0.000 0.628 275 L N 2.644 123.885 121.223 0.030 0.000 2.187 275 L HA 0.067 4.406 4.340 -0.001 0.000 0.213 275 L C 0.982 177.869 176.870 0.028 0.000 1.100 275 L CA 1.986 56.840 54.840 0.024 0.000 0.765 275 L CB -0.342 41.730 42.059 0.021 0.000 0.904 275 L HN 0.886 nan 8.230 nan 0.000 0.437 276 A N -1.962 120.877 122.820 0.032 0.000 2.547 276 A HA 0.740 5.059 4.320 -0.001 0.000 0.297 276 A C -0.284 177.323 177.584 0.038 0.000 1.056 276 A CA 0.030 52.088 52.037 0.035 0.000 0.688 276 A CB 1.085 20.105 19.000 0.033 0.000 1.282 276 A HN 0.449 nan 8.150 nan 0.000 0.400 277 G N 0.677 109.502 108.800 0.042 0.000 2.321 277 G HA2 0.358 4.318 3.960 -0.001 0.000 0.339 277 G HA3 0.358 4.318 3.960 -0.001 0.000 0.339 277 G C -1.496 173.437 174.900 0.055 0.000 1.518 277 G CA -0.987 44.141 45.100 0.046 0.000 0.994 277 G HN 0.694 nan 8.290 nan 0.000 0.668 278 K N 0.162 120.599 120.400 0.062 0.000 2.159 278 K HA 0.594 4.914 4.320 -0.001 0.000 0.266 278 K C 0.360 176.990 176.600 0.050 0.000 0.975 278 K CA -0.733 55.602 56.287 0.081 0.000 0.865 278 K CB 2.218 34.786 32.500 0.114 0.000 1.087 278 K HN 0.365 nan 8.250 nan 0.000 0.446 279 V N 3.832 123.757 119.914 0.019 0.000 2.585 279 V HA -0.013 4.106 4.120 -0.001 0.000 0.296 279 V C 0.506 176.576 176.094 -0.039 0.000 1.035 279 V CA 0.418 62.694 62.300 -0.039 0.000 1.084 279 V CB 0.422 32.178 31.823 -0.113 0.000 0.953 279 V HN 0.839 nan 8.190 nan 0.000 0.483 288 C N 1.027 120.324 119.300 -0.004 0.000 2.441 288 C HA 0.780 5.239 4.460 -0.001 0.000 0.318 288 C C 1.773 176.756 174.990 -0.011 0.000 1.222 288 C CA 0.504 59.517 59.018 -0.008 0.000 1.474 288 C CB 0.916 28.649 27.740 -0.011 0.000 2.125 288 C HN 0.694 nan 8.230 nan 0.000 0.479 289 A N 4.425 127.237 122.820 -0.013 0.000 1.873 289 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 289 A C 1.897 179.469 177.584 -0.020 0.000 1.186 289 A CA 1.434 53.461 52.037 -0.016 0.000 0.616 289 A CB -0.539 18.451 19.000 -0.016 0.000 0.823 289 A HN 0.923 nan 8.150 nan 0.000 0.442 290 L N -0.760 120.448 121.223 -0.026 0.000 2.027 290 L HA -0.187 4.152 4.340 -0.001 0.000 0.206 290 L C 3.148 180.002 176.870 -0.027 0.000 1.074 290 L CA 1.089 55.910 54.840 -0.032 0.000 0.745 290 L CB -0.592 41.440 42.059 -0.045 0.000 0.898 290 L HN 0.452 nan 8.230 nan 0.000 0.433 291 A N 0.003 122.808 122.820 -0.025 0.000 1.883 291 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 291 A C 1.891 179.470 177.584 -0.008 0.000 1.186 291 A CA 2.121 54.147 52.037 -0.019 0.000 0.624 291 A CB -0.614 18.376 19.000 -0.017 0.000 0.822 291 A HN 0.375 nan 8.150 nan 0.000 0.444 292 D N 0.058 120.454 120.400 -0.008 0.000 2.182 292 D HA -0.048 4.592 4.640 -0.001 0.000 0.201 292 D C 1.896 178.194 176.300 -0.004 0.000 0.986 292 D CA 1.481 55.478 54.000 -0.005 0.000 0.847 292 D CB -0.346 40.450 40.800 -0.007 0.000 0.942 292 D HN 0.457 nan 8.370 nan 0.000 0.467 293 A N -0.588 122.227 122.820 -0.008 0.000 2.238 293 A HA 0.412 4.731 4.320 -0.001 0.000 0.208 293 A C 1.770 179.357 177.584 0.005 0.000 1.177 293 A CA 1.117 53.150 52.037 -0.007 0.000 0.804 293 A CB -0.147 18.844 19.000 -0.015 0.000 0.823 293 A HN 0.266 nan 8.150 nan 0.000 0.482 294 G N -1.749 107.059 108.800 0.012 0.000 2.176 294 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.232 294 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.232 294 G C 0.187 175.104 174.900 0.028 0.000 0.986 294 G CA -0.012 45.110 45.100 0.036 0.000 0.643 294 G HN 0.767 nan 8.290 nan 0.000 0.522 295 V N 2.598 122.512 119.914 -0.000 0.000 2.655 295 V HA 0.501 4.620 4.120 -0.001 0.000 0.300 295 V C 1.184 177.256 176.094 -0.036 0.000 1.044 295 V CA 0.389 62.678 62.300 -0.019 0.000 1.095 295 V CB 1.053 32.854 31.823 -0.036 0.000 0.952 295 V HN 0.628 nan 8.190 nan 0.000 0.485 296 I N 1.182 121.721 120.570 -0.050 0.000 2.750 296 I HA 0.687 4.856 4.170 -0.001 0.000 0.308 296 I C 0.237 176.273 176.117 -0.135 0.000 1.016 296 I CA -0.471 60.783 61.300 -0.076 0.000 1.098 296 I CB 1.980 39.945 38.000 -0.057 0.000 1.279 296 I HN 0.530 nan 8.210 nan 0.000 0.454 297 S N 2.466 118.026 115.700 -0.234 0.000 2.548 297 S HA 0.416 4.886 4.470 -0.001 0.000 0.277 297 S C 0.880 175.238 174.600 -0.404 0.000 1.315 297 S CA 0.008 57.944 58.200 -0.440 0.000 1.050 297 S CB 0.724 63.391 63.200 -0.888 0.000 0.918 297 S HN 0.964 nan 8.310 nan 0.000 0.497 298 G N 2.864 111.508 108.800 -0.260 0.000 3.337 298 G HA2 0.334 4.293 3.960 -0.001 0.000 0.246 298 G HA3 0.334 4.293 3.960 -0.001 0.000 0.246 298 G C 0.099 175.029 174.900 0.049 0.000 1.131 298 G CA -0.121 44.947 45.100 -0.055 0.000 0.773 298 G HN 0.837 nan 8.290 nan 0.000 0.544 299 Y N 1.160 121.466 120.300 0.010 0.000 2.835 299 Y HA -0.348 4.202 4.550 -0.001 0.000 0.470 299 Y C 1.310 177.220 175.900 0.016 0.000 1.154 299 Y CA 1.433 59.541 58.100 0.014 0.000 2.680 299 Y CB -1.197 37.273 38.460 0.017 0.000 1.184 299 Y HN 0.456 nan 8.280 nan 0.000 0.622 303 P HA -0.065 nan 4.420 nan 0.000 0.216 303 P C 1.226 178.548 177.300 0.037 0.000 1.153 303 P CA 1.375 64.496 63.100 0.035 0.000 0.858 303 P CB 0.052 31.778 31.700 0.044 0.000 0.789 304 E N -0.296 119.849 120.200 -0.092 0.000 2.085 304 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 304 E C 2.137 178.728 176.600 -0.015 0.000 0.994 304 E CA 1.670 57.949 56.400 -0.202 0.000 0.801 304 E CB -1.144 28.246 29.700 -0.516 0.000 0.743 304 E HN 0.176 nan 8.360 nan 0.000 0.453 305 A N 1.021 123.850 122.820 0.016 0.000 1.855 305 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 305 A C 2.397 180.030 177.584 0.082 0.000 1.191 305 A CA 1.874 53.978 52.037 0.112 0.000 0.613 305 A CB -0.978 18.102 19.000 0.133 0.000 0.829 305 A HN 0.292 nan 8.150 nan 0.000 0.442 306 A N -0.770 122.086 122.820 0.060 0.000 1.933 306 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 306 A C 2.160 179.771 177.584 0.045 0.000 1.175 306 A CA 1.724 53.781 52.037 0.034 0.000 0.628 306 A CB -0.570 18.455 19.000 0.042 0.000 0.814 306 A HN 0.587 nan 8.150 nan 0.000 0.444 307 L N -0.675 120.618 121.223 0.118 0.000 2.093 307 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 307 L C 2.728 179.770 176.870 0.288 0.000 1.085 307 L CA 1.802 56.783 54.840 0.235 0.000 0.755 307 L CB -0.452 41.798 42.059 0.320 0.000 0.904 307 L HN 0.338 nan 8.230 nan 0.000 0.435 308 A N -0.797 122.102 122.820 0.132 0.000 1.898 308 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 308 A C 2.419 179.882 177.584 -0.202 0.000 1.181 308 A CA 1.864 53.913 52.037 0.019 0.000 0.620 308 A CB -0.509 18.516 19.000 0.042 0.000 0.819 308 A HN 0.413 nan 8.150 nan 0.000 0.442 309 K N -0.489 119.610 120.400 -0.501 0.000 2.057 309 K HA -0.004 4.316 4.320 -0.001 0.000 0.206 309 K C 1.882 178.336 176.600 -0.242 0.000 1.050 309 K CA 1.154 56.965 56.287 -0.792 0.000 0.935 309 K CB -0.278 31.837 32.500 -0.643 0.000 0.715 309 K HN 0.464 nan 8.250 nan 0.000 0.439 310 L N -0.205 120.961 121.223 -0.096 0.000 2.083 310 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 310 L C 2.203 179.052 176.870 -0.036 0.000 1.083 310 L CA 1.367 56.173 54.840 -0.056 0.000 0.752 310 L CB -0.396 41.639 42.059 -0.041 0.000 0.899 310 L HN 0.301 nan 8.230 nan 0.000 0.433 311 H N -2.055 117.029 119.070 0.022 0.000 2.326 311 H HA -0.224 4.332 4.556 -0.001 0.000 0.301 311 H C 1.878 177.256 175.328 0.083 0.000 1.081 311 H CA 2.198 58.301 56.048 0.092 0.000 1.334 311 H CB -0.218 29.684 29.762 0.234 0.000 1.385 311 H HN 0.241 nan 8.280 nan 0.000 0.504 312 Y N 1.260 121.601 120.300 0.067 0.000 2.014 312 Y HA -0.303 4.246 4.550 -0.001 0.000 0.272 312 Y C 2.126 178.020 175.900 -0.010 0.000 1.164 312 Y CA 1.844 59.950 58.100 0.010 0.000 1.114 312 Y CB -0.872 37.537 38.460 -0.086 0.000 0.961 312 Y HN 0.122 nan 8.280 nan 0.000 0.489 313 L N -0.461 120.594 121.223 -0.280 0.000 2.046 313 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 313 L C 2.518 179.246 176.870 -0.236 0.000 1.077 313 L CA 1.308 55.923 54.840 -0.374 0.000 0.747 313 L CB -0.606 41.329 42.059 -0.206 0.000 0.896 313 L HN 0.296 nan 8.230 nan 0.000 0.432 314 L N -1.249 119.886 121.223 -0.146 0.000 2.376 314 L HA -0.084 4.255 4.340 -0.001 0.000 0.219 314 L C 2.160 178.979 176.870 -0.085 0.000 1.133 314 L CA 0.502 55.278 54.840 -0.108 0.000 0.816 314 L CB -0.184 41.808 42.059 -0.112 0.000 0.933 314 L HN 0.124 nan 8.230 nan 0.000 0.449 315 S N -1.525 114.129 115.700 -0.077 0.000 2.575 315 S HA 0.087 4.556 4.470 -0.001 0.000 0.215 315 S C 0.796 175.352 174.600 -0.074 0.000 0.966 315 S CA -0.100 58.080 58.200 -0.033 0.000 0.911 315 S CB 0.133 63.363 63.200 0.049 0.000 0.780 315 S HN 0.263 nan 8.310 nan 0.000 0.514 316 Q N 1.476 121.182 119.800 -0.157 0.000 2.162 316 Q HA 0.270 4.609 4.340 -0.001 0.000 0.197 316 Q C -0.001 175.940 176.000 -0.099 0.000 1.013 316 Q CA -0.348 55.362 55.803 -0.156 0.000 1.040 316 Q CB 0.089 28.666 28.738 -0.268 0.000 1.114 316 Q HN 0.155 nan 8.270 nan 0.000 0.547 317 N N 0.757 119.411 118.700 -0.076 0.000 3.091 317 N HA 0.276 5.015 4.740 -0.001 0.000 0.255 317 N C -1.191 174.289 175.510 -0.049 0.000 1.204 317 N CA 0.066 53.086 53.050 -0.050 0.000 0.990 317 N CB 0.053 38.521 38.487 -0.032 0.000 1.260 317 N HN 0.284 nan 8.380 nan 0.000 0.502 318 L N 0.974 122.162 121.223 -0.059 0.000 2.333 318 L HA 0.435 4.774 4.340 -0.001 0.000 0.269 318 L C 0.843 177.697 176.870 -0.026 0.000 1.010 318 L CA -0.924 53.884 54.840 -0.053 0.000 0.818 318 L CB 1.826 43.833 42.059 -0.087 0.000 1.306 318 L HN 0.287 nan 8.230 nan 0.000 0.430 319 S N -0.288 115.406 115.700 -0.010 0.000 2.614 319 S HA 0.036 4.505 4.470 -0.001 0.000 0.265 319 S C 0.886 175.512 174.600 0.043 0.000 1.303 319 S CA -0.260 57.958 58.200 0.029 0.000 1.000 319 S CB 0.556 63.777 63.200 0.035 0.000 0.935 319 S HN 0.615 nan 8.310 nan 0.000 0.551 320 Y N 1.258 121.540 120.300 -0.031 0.000 2.241 320 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 320 Y C 2.182 178.067 175.900 -0.024 0.000 1.166 320 Y CA 2.275 60.358 58.100 -0.029 0.000 1.203 320 Y CB -0.139 38.305 38.460 -0.026 0.000 0.977 320 Y HN 0.741 nan 8.280 nan 0.000 0.529 321 E N -0.054 120.133 120.200 -0.022 0.000 2.170 321 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 321 E C 2.010 178.540 176.600 -0.117 0.000 0.981 321 E CA 0.898 57.242 56.400 -0.093 0.000 0.830 321 E CB -0.129 29.596 29.700 0.040 0.000 0.775 321 E HN 0.682 nan 8.360 nan 0.000 0.470 322 E N 0.812 120.964 120.200 -0.079 0.000 2.031 322 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 322 E C 2.140 178.676 176.600 -0.105 0.000 0.994 322 E CA 1.185 57.542 56.400 -0.072 0.000 0.800 322 E CB 0.184 29.854 29.700 -0.051 0.000 0.752 322 E HN -0.055 nan 8.360 nan 0.000 0.447 323 V N 1.347 121.177 119.914 -0.141 0.000 2.332 323 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 323 V C 2.461 178.441 176.094 -0.191 0.000 1.055 323 V CA 2.233 64.437 62.300 -0.160 0.000 1.038 323 V CB -0.515 31.206 31.823 -0.169 0.000 0.651 323 V HN 0.276 nan 8.190 nan 0.000 0.450 324 K N -0.070 120.150 120.400 -0.300 0.000 2.025 324 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 324 K C 2.246 178.759 176.600 -0.145 0.000 1.049 324 K CA 1.375 57.486 56.287 -0.293 0.000 0.933 324 K CB -0.330 31.884 32.500 -0.476 0.000 0.714 324 K HN 0.417 nan 8.250 nan 0.000 0.438 325 A N 1.610 124.362 122.820 -0.113 0.000 1.877 325 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 325 A C 0.921 178.494 177.584 -0.019 0.000 1.186 325 A CA 1.158 53.166 52.037 -0.047 0.000 0.620 325 A CB -0.302 18.678 19.000 -0.033 0.000 0.822 325 A HN 0.261 nan 8.150 nan 0.000 0.443 329 Q N 1.091 120.931 119.800 0.066 0.000 2.274 329 Q HA 0.409 4.748 4.340 -0.001 0.000 0.260 329 Q C -0.191 175.837 176.000 0.047 0.000 0.974 329 Q CA -0.495 55.330 55.803 0.037 0.000 0.876 329 Q CB 2.466 31.226 28.738 0.037 0.000 1.297 329 Q HN -0.012 nan 8.270 nan 0.000 0.446 330 V N 4.217 124.138 119.914 0.013 0.000 2.446 330 V HA 0.033 4.152 4.120 -0.001 0.000 0.276 330 V C 1.384 177.511 176.094 0.055 0.000 1.030 330 V CA 0.363 62.678 62.300 0.026 0.000 1.033 330 V CB -0.212 31.598 31.823 -0.022 0.000 0.993 330 V HN 0.691 nan 8.190 nan 0.000 0.477 331 L N 4.066 125.353 121.223 0.107 0.000 2.425 331 L HA 0.304 4.643 4.340 -0.001 0.000 0.215 331 L C 1.488 178.372 176.870 0.023 0.000 1.065 331 L CA 0.395 55.301 54.840 0.109 0.000 0.842 331 L CB 0.080 42.278 42.059 0.231 0.000 1.033 331 L HN 0.532 nan 8.230 nan 0.000 0.474 332 R N -0.021 120.458 120.500 -0.035 0.000 2.582 332 R HA 0.269 4.608 4.340 -0.001 0.000 0.453 332 R C 0.465 176.684 176.300 -0.136 0.000 0.969 332 R CA 0.501 56.497 56.100 -0.174 0.000 1.113 332 R CB 0.834 30.831 30.300 -0.504 0.000 1.507 332 R HN 0.253 nan 8.270 nan 0.000 0.587 333 G N 2.177 110.943 108.800 -0.056 0.000 2.176 333 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.252 333 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.252 333 G C 0.241 175.125 174.900 -0.027 0.000 1.024 333 G CA 0.734 45.810 45.100 -0.039 0.000 0.755 333 G HN 0.450 nan 8.290 nan 0.000 0.507 337 L N 0.000 121.048 121.223 -0.291 0.000 2.949 337 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 337 L CA 0.000 54.605 54.840 -0.393 0.000 0.813 337 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 337 L HN 0.000 nan 8.230 nan 0.000 0.502