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 3bjd_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTRNFSLPQL QNLPIEEARI VADALAVHAT SRQIDSAASK LAALAEAGLK DATA SEQUENCE GDRQAYAAYQ QLLYVLSLSD DVATAQTRRW LARAIYRVEE RFXPAADLSR DATA SEQUENCE ALSEEDFQKR LEQEIAAQXX ERHPXSQYVF SGSASRAQLQ VFLRHQWFRT DATA SEQUENCE FRLYRDAADL LVNLTDVDEA AALARYLYGE LGEEDEKGSH PRLLAKLLEA DATA SEQUENCE IGLEADFQAV STXPEEIAYL NNRARAFRHA EVGWGLAVFY ITELVVPGNH DATA SEQUENCE EKLYRALLQA GLSEDQAEYY KVHISLVPXX XKREWQLIAR RIPDVQFQNA DATA SEQUENCE FLTSLSQHFR VERAYYDAIW EEXQSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.273 175.510 -0.396 0.000 1.280 2 N CA 0.000 52.941 53.050 -0.182 0.000 0.885 2 N CB 0.000 38.427 38.487 -0.100 0.000 1.341 3 T N -1.413 112.873 114.554 -0.446 0.000 3.231 3 T HA 0.301 4.650 4.350 -0.002 0.000 0.292 3 T C 0.866 175.371 174.700 -0.325 0.000 1.001 3 T CA -0.118 61.498 62.100 -0.806 0.000 0.920 3 T CB 0.283 68.700 68.868 -0.751 0.000 1.140 3 T HN 0.380 nan 8.240 nan 0.000 0.525 4 R N 2.682 123.095 120.500 -0.144 0.000 2.159 4 R HA 0.015 4.354 4.340 -0.002 0.000 0.237 4 R C 1.568 177.898 176.300 0.049 0.000 1.131 4 R CA 1.524 57.611 56.100 -0.022 0.000 0.982 4 R CB -0.565 29.739 30.300 0.007 0.000 0.868 4 R HN 0.625 nan 8.270 nan 0.000 0.453 5 N N -0.133 118.630 118.700 0.104 0.000 2.273 5 N HA 0.021 4.760 4.740 -0.002 0.000 0.231 5 N C -0.791 174.909 175.510 0.317 0.000 1.134 5 N CA -0.236 52.915 53.050 0.168 0.000 0.856 5 N CB 0.067 38.663 38.487 0.183 0.000 1.068 5 N HN -0.084 nan 8.380 nan 0.000 0.510 6 F N 1.562 121.514 119.950 0.003 0.000 2.370 6 F HA 0.271 4.797 4.527 -0.002 0.000 0.324 6 F C 2.181 177.971 175.800 -0.017 0.000 1.116 6 F CA -1.589 56.408 58.000 -0.005 0.000 1.123 6 F CB 1.346 40.347 39.000 0.003 0.000 1.238 6 F HN 0.072 nan 8.300 nan 0.000 0.536 7 S N 1.490 117.246 115.700 0.093 0.000 2.356 7 S HA -0.208 4.261 4.470 -0.002 0.000 0.223 7 S C 1.902 176.536 174.600 0.057 0.000 1.032 7 S CA 1.201 59.421 58.200 0.033 0.000 1.005 7 S CB -0.715 62.471 63.200 -0.022 0.000 0.867 7 S HN 0.584 nan 8.310 nan 0.000 0.449 8 L N 3.149 124.421 121.223 0.082 0.000 2.027 8 L HA 0.163 4.502 4.340 -0.002 0.000 0.206 8 L C -1.072 175.837 176.870 0.064 0.000 1.074 8 L CA 1.547 56.425 54.840 0.064 0.000 0.745 8 L CB -1.460 40.637 42.059 0.064 0.000 0.898 8 L HN 0.148 nan 8.230 nan 0.000 0.433 9 P HA -0.204 nan 4.420 nan 0.000 0.216 9 P C 1.479 178.806 177.300 0.045 0.000 1.153 9 P CA 1.588 64.721 63.100 0.055 0.000 0.858 9 P CB -0.084 31.645 31.700 0.050 0.000 0.789 10 Q N -0.855 118.975 119.800 0.051 0.000 2.084 10 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 10 Q C 2.224 178.241 176.000 0.028 0.000 0.978 10 Q CA 1.166 56.989 55.803 0.034 0.000 0.844 10 Q CB -0.666 28.082 28.738 0.018 0.000 0.898 10 Q HN 0.299 nan 8.270 nan 0.000 0.426 11 L N 0.423 121.663 121.223 0.028 0.000 2.093 11 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 11 L C 2.370 179.254 176.870 0.023 0.000 1.085 11 L CA 1.119 55.972 54.840 0.023 0.000 0.755 11 L CB -0.351 41.720 42.059 0.020 0.000 0.904 11 L HN 0.248 nan 8.230 nan 0.000 0.435 12 Q N -0.160 119.656 119.800 0.025 0.000 2.234 12 Q HA -0.153 4.186 4.340 -0.002 0.000 0.206 12 Q C 1.342 177.355 176.000 0.021 0.000 0.980 12 Q CA 0.999 56.816 55.803 0.023 0.000 0.869 12 Q CB -0.080 28.672 28.738 0.023 0.000 0.912 12 Q HN 0.509 nan 8.270 nan 0.000 0.436 13 N N -0.146 118.569 118.700 0.024 0.000 2.322 13 N HA 0.092 4.831 4.740 -0.002 0.000 0.194 13 N C -0.548 174.977 175.510 0.024 0.000 1.126 13 N CA 0.300 53.364 53.050 0.024 0.000 0.845 13 N CB 0.597 39.100 38.487 0.026 0.000 0.976 13 N HN 0.181 nan 8.380 nan 0.000 0.475 14 L N 2.787 124.024 121.223 0.023 0.000 2.295 14 L HA 0.325 4.664 4.340 -0.002 0.000 0.281 14 L C -2.002 174.880 176.870 0.020 0.000 1.018 14 L CA -1.441 53.412 54.840 0.023 0.000 0.841 14 L CB 1.847 43.920 42.059 0.023 0.000 1.218 14 L HN -0.243 nan 8.230 nan 0.000 0.424 15 P HA 0.190 nan 4.420 nan 0.000 0.220 15 P C -0.691 176.619 177.300 0.017 0.000 1.806 15 P CA 0.119 63.229 63.100 0.017 0.000 0.976 15 P CB -0.396 31.313 31.700 0.016 0.000 1.952 16 I N -3.669 116.911 120.570 0.017 0.000 2.969 16 I HA 0.409 4.578 4.170 -0.002 0.000 0.307 16 I C 0.933 177.060 176.117 0.017 0.000 1.149 16 I CA -1.316 59.995 61.300 0.017 0.000 1.008 16 I CB 2.213 40.224 38.000 0.019 0.000 1.232 16 I HN -0.281 nan 8.210 nan 0.000 0.435 17 E N 1.469 121.679 120.200 0.016 0.000 2.118 17 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 17 E C 1.087 177.696 176.600 0.015 0.000 0.992 17 E CA 1.835 58.244 56.400 0.015 0.000 0.804 17 E CB -0.004 29.705 29.700 0.015 0.000 0.741 17 E HN 0.686 nan 8.360 nan 0.000 0.458 18 E N 0.615 120.825 120.200 0.016 0.000 2.268 18 E HA -0.108 4.240 4.350 -0.002 0.000 0.195 18 E C 1.787 178.396 176.600 0.015 0.000 0.995 18 E CA 0.821 57.230 56.400 0.015 0.000 0.836 18 E CB -0.162 29.548 29.700 0.017 0.000 0.763 18 E HN 0.295 nan 8.360 nan 0.000 0.491 19 A N 1.169 123.998 122.820 0.016 0.000 1.865 19 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 19 A C 2.173 179.765 177.584 0.014 0.000 1.191 19 A CA 2.060 54.106 52.037 0.016 0.000 0.623 19 A CB -0.441 18.570 19.000 0.017 0.000 0.826 19 A HN 0.127 nan 8.150 nan 0.000 0.444 20 R N 0.183 120.691 120.500 0.014 0.000 2.092 20 R HA 0.010 4.349 4.340 -0.002 0.000 0.231 20 R C 1.764 178.072 176.300 0.013 0.000 1.119 20 R CA 1.752 57.861 56.100 0.014 0.000 0.970 20 R CB -0.821 29.487 30.300 0.013 0.000 0.864 20 R HN 0.569 nan 8.270 nan 0.000 0.440 21 I N -0.324 120.254 120.570 0.013 0.000 2.179 21 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 21 I C 2.017 178.142 176.117 0.013 0.000 1.088 21 I CA 1.183 62.491 61.300 0.013 0.000 1.357 21 I CB -0.232 37.775 38.000 0.013 0.000 1.051 21 I HN -0.008 nan 8.210 nan 0.000 0.409 22 V N 0.958 120.879 119.914 0.012 0.000 2.307 22 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 22 V C 2.720 178.819 176.094 0.008 0.000 1.045 22 V CA 1.932 64.238 62.300 0.010 0.000 1.024 22 V CB -1.015 30.813 31.823 0.008 0.000 0.651 22 V HN 0.488 nan 8.190 nan 0.000 0.449 23 A N -0.025 122.800 122.820 0.008 0.000 1.908 23 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 23 A C 1.981 179.568 177.584 0.004 0.000 1.181 23 A CA 2.150 54.191 52.037 0.007 0.000 0.627 23 A CB -0.681 18.326 19.000 0.011 0.000 0.818 23 A HN 0.536 nan 8.150 nan 0.000 0.445 24 D N -0.004 120.401 120.400 0.008 0.000 2.144 24 D HA -0.058 4.581 4.640 -0.002 0.000 0.199 24 D C 2.167 178.471 176.300 0.005 0.000 0.984 24 D CA 1.519 55.524 54.000 0.009 0.000 0.834 24 D CB -0.401 40.406 40.800 0.013 0.000 0.955 24 D HN 0.441 nan 8.370 nan 0.000 0.465 25 A N 0.226 123.050 122.820 0.007 0.000 2.015 25 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 25 A C 2.192 179.772 177.584 -0.007 0.000 1.163 25 A CA 0.709 52.750 52.037 0.007 0.000 0.646 25 A CB -0.465 18.548 19.000 0.022 0.000 0.806 25 A HN 0.236 nan 8.150 nan 0.000 0.448 26 L N -0.715 120.502 121.223 -0.011 0.000 2.558 26 L HA 0.184 4.523 4.340 -0.002 0.000 0.225 26 L C 1.431 178.275 176.870 -0.044 0.000 1.128 26 L CA -0.067 54.756 54.840 -0.028 0.000 0.868 26 L CB -0.538 41.506 42.059 -0.025 0.000 1.006 26 L HN 0.367 nan 8.230 nan 0.000 0.454 27 A N 0.146 122.944 122.820 -0.036 0.000 2.466 27 A HA 0.151 4.470 4.320 -0.002 0.000 0.238 27 A C 1.517 179.037 177.584 -0.106 0.000 1.074 27 A CA -0.184 51.821 52.037 -0.054 0.000 0.774 27 A CB 0.542 19.528 19.000 -0.023 0.000 1.015 27 A HN -0.020 nan 8.150 nan 0.000 0.498 28 V N 2.010 121.809 119.914 -0.192 0.000 2.324 28 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 28 V C 1.434 177.290 176.094 -0.397 0.000 1.060 28 V CA 2.188 64.277 62.300 -0.352 0.000 1.042 28 V CB -0.972 30.522 31.823 -0.549 0.000 0.650 28 V HN 0.868 nan 8.190 nan 0.000 0.450 29 H N -0.562 118.495 119.070 -0.021 0.000 2.524 29 H HA 0.554 5.109 4.556 -0.001 0.000 0.299 29 H C 0.827 176.141 175.328 -0.024 0.000 1.074 29 H CA 0.075 56.109 56.048 -0.023 0.000 1.115 29 H CB -0.514 29.237 29.762 -0.017 0.000 1.522 29 H HN 0.443 nan 8.280 nan 0.000 0.543 30 A N 1.884 124.724 122.820 0.033 0.000 2.561 30 A HA 0.175 4.494 4.320 -0.002 0.000 0.234 30 A C 1.182 178.774 177.584 0.014 0.000 1.055 30 A CA 0.248 52.295 52.037 0.016 0.000 0.756 30 A CB -0.002 18.991 19.000 -0.011 0.000 0.986 30 A HN 0.446 nan 8.150 nan 0.000 0.505 31 T N 0.164 114.725 114.554 0.012 0.000 2.874 31 T HA 0.376 4.725 4.350 -0.002 0.000 0.281 31 T C 1.290 175.985 174.700 -0.008 0.000 0.994 31 T CA 0.049 62.150 62.100 0.003 0.000 1.015 31 T CB 1.089 69.962 68.868 0.007 0.000 1.028 31 T HN 0.496 nan 8.240 nan 0.000 0.523 32 S N 0.081 115.772 115.700 -0.015 0.000 2.383 32 S HA -0.133 4.336 4.470 -0.002 0.000 0.229 32 S C 2.034 176.640 174.600 0.010 0.000 1.030 32 S CA 1.375 59.566 58.200 -0.014 0.000 1.002 32 S CB -0.529 62.661 63.200 -0.017 0.000 0.829 32 S HN 0.816 nan 8.310 nan 0.000 0.467 33 R N 1.190 121.696 120.500 0.011 0.000 2.081 33 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 33 R C 2.276 178.589 176.300 0.021 0.000 1.131 33 R CA 1.465 57.575 56.100 0.017 0.000 0.960 33 R CB -0.234 30.074 30.300 0.013 0.000 0.856 33 R HN 0.433 nan 8.270 nan 0.000 0.436 34 Q N 0.148 119.958 119.800 0.017 0.000 2.084 34 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 34 Q C 2.183 178.200 176.000 0.028 0.000 0.978 34 Q CA 1.790 57.604 55.803 0.019 0.000 0.844 34 Q CB -0.051 28.696 28.738 0.015 0.000 0.898 34 Q HN 0.441 nan 8.270 nan 0.000 0.426 35 I N 0.549 121.138 120.570 0.032 0.000 2.202 35 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 35 I C 2.038 178.212 176.117 0.095 0.000 1.091 35 I CA 1.300 62.637 61.300 0.062 0.000 1.368 35 I CB -0.221 37.805 38.000 0.042 0.000 1.058 35 I HN 0.196 nan 8.210 nan 0.000 0.410 36 D N 0.192 120.643 120.400 0.085 0.000 2.117 36 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 36 D C 2.285 178.614 176.300 0.049 0.000 0.987 36 D CA 1.554 55.604 54.000 0.083 0.000 0.829 36 D CB 0.048 40.889 40.800 0.069 0.000 0.961 36 D HN 0.123 nan 8.370 nan 0.000 0.460 37 S N -0.982 114.740 115.700 0.036 0.000 2.356 37 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 37 S C 2.099 176.711 174.600 0.020 0.000 1.032 37 S CA 1.561 59.775 58.200 0.023 0.000 1.005 37 S CB -0.606 62.606 63.200 0.020 0.000 0.867 37 S HN 0.383 nan 8.310 nan 0.000 0.449 38 A N 1.453 124.289 122.820 0.026 0.000 1.877 38 A HA 0.147 4.466 4.320 -0.002 0.000 0.216 38 A C 2.497 180.085 177.584 0.007 0.000 1.186 38 A CA 2.008 54.057 52.037 0.019 0.000 0.620 38 A CB -1.476 17.541 19.000 0.028 0.000 0.822 38 A HN 0.791 nan 8.150 nan 0.000 0.443 39 A N -0.797 122.034 122.820 0.018 0.000 1.902 39 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 39 A C 2.464 180.026 177.584 -0.036 0.000 1.181 39 A CA 2.115 54.139 52.037 -0.020 0.000 0.623 39 A CB -0.873 18.122 19.000 -0.009 0.000 0.818 39 A HN 0.448 nan 8.150 nan 0.000 0.443 40 S N -0.398 115.294 115.700 -0.014 0.000 2.356 40 S HA -0.138 4.331 4.470 -0.002 0.000 0.223 40 S C 1.995 176.582 174.600 -0.021 0.000 1.032 40 S CA 1.697 59.886 58.200 -0.017 0.000 1.005 40 S CB -0.218 62.981 63.200 -0.002 0.000 0.867 40 S HN 0.631 nan 8.310 nan 0.000 0.449 41 K N 0.759 121.152 120.400 -0.013 0.000 2.103 41 K HA 0.080 4.399 4.320 -0.002 0.000 0.204 41 K C 2.006 178.593 176.600 -0.022 0.000 1.052 41 K CA 0.797 57.078 56.287 -0.011 0.000 0.945 41 K CB -0.275 32.224 32.500 -0.001 0.000 0.722 41 K HN 0.265 nan 8.250 nan 0.000 0.443 42 L N 0.517 121.721 121.223 -0.031 0.000 2.046 42 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 42 L C 2.575 179.390 176.870 -0.092 0.000 1.077 42 L CA 1.145 55.957 54.840 -0.047 0.000 0.747 42 L CB -0.556 41.471 42.059 -0.054 0.000 0.896 42 L HN 0.201 nan 8.230 nan 0.000 0.432 43 A N 0.020 122.784 122.820 -0.094 0.000 1.902 43 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 43 A C 2.535 180.061 177.584 -0.097 0.000 1.181 43 A CA 1.726 53.696 52.037 -0.112 0.000 0.623 43 A CB -0.723 18.226 19.000 -0.086 0.000 0.818 43 A HN 0.396 nan 8.150 nan 0.000 0.443 44 A N -0.615 122.170 122.820 -0.058 0.000 1.902 44 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 44 A C 2.141 179.696 177.584 -0.049 0.000 1.181 44 A CA 1.730 53.746 52.037 -0.036 0.000 0.623 44 A CB -0.606 18.386 19.000 -0.015 0.000 0.818 44 A HN 0.625 nan 8.150 nan 0.000 0.443 45 L N -0.276 120.916 121.223 -0.052 0.000 2.017 45 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 45 L C 2.731 179.542 176.870 -0.100 0.000 1.073 45 L CA 2.157 56.979 54.840 -0.031 0.000 0.745 45 L CB -0.747 41.319 42.059 0.011 0.000 0.894 45 L HN 0.347 nan 8.230 nan 0.000 0.432 46 A N -0.815 121.830 122.820 -0.291 0.000 1.908 46 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 46 A C 2.316 179.610 177.584 -0.482 0.000 1.181 46 A CA 1.918 53.498 52.037 -0.761 0.000 0.627 46 A CB -0.791 17.647 19.000 -0.937 0.000 0.818 46 A HN 0.627 nan 8.150 nan 0.000 0.445 47 E N -0.152 119.889 120.200 -0.266 0.000 2.051 47 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 47 E C 2.129 178.651 176.600 -0.130 0.000 0.991 47 E CA 1.212 57.516 56.400 -0.159 0.000 0.799 47 E CB -0.310 29.409 29.700 0.032 0.000 0.748 47 E HN 0.521 nan 8.360 nan 0.000 0.449 48 A N 0.745 123.530 122.820 -0.058 0.000 1.908 48 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 48 A C 2.429 180.018 177.584 0.008 0.000 1.181 48 A CA 1.843 53.876 52.037 -0.007 0.000 0.627 48 A CB -1.316 17.694 19.000 0.017 0.000 0.818 48 A HN 0.477 nan 8.150 nan 0.000 0.445 49 G N -0.237 108.587 108.800 0.040 0.000 2.421 49 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.216 49 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.216 49 G C 1.508 176.501 174.900 0.156 0.000 1.171 49 G CA 1.045 46.271 45.100 0.211 0.000 0.775 49 G HN 0.440 nan 8.290 nan 0.000 0.543 50 L N -0.230 120.944 121.223 -0.082 0.000 2.291 50 L HA 0.065 4.404 4.340 -0.002 0.000 0.214 50 L C 2.628 179.330 176.870 -0.280 0.000 1.120 50 L CA 0.722 55.370 54.840 -0.321 0.000 0.799 50 L CB -0.086 41.346 42.059 -1.044 0.000 0.925 50 L HN 0.160 nan 8.230 nan 0.000 0.446 51 K N -0.213 120.092 120.400 -0.157 0.000 2.459 51 K HA 0.096 4.415 4.320 -0.002 0.000 0.193 51 K C 1.196 177.814 176.600 0.031 0.000 1.030 51 K CA 0.651 56.958 56.287 0.034 0.000 1.026 51 K CB 0.320 32.873 32.500 0.088 0.000 0.809 51 K HN 0.403 nan 8.250 nan 0.000 0.504 52 G N 1.624 110.429 108.800 0.008 0.000 2.227 52 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.168 52 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.168 52 G C -0.499 174.411 174.900 0.016 0.000 1.006 52 G CA -0.327 44.774 45.100 0.001 0.000 0.684 52 G HN 0.301 nan 8.290 nan 0.000 0.489 53 D N 0.928 121.353 120.400 0.041 0.000 2.359 53 D HA 0.285 4.924 4.640 -0.002 0.000 0.250 53 D C 1.740 178.091 176.300 0.085 0.000 1.264 53 D CA -0.323 53.710 54.000 0.054 0.000 0.911 53 D CB 0.378 41.211 40.800 0.055 0.000 1.056 53 D HN 0.449 nan 8.370 nan 0.000 0.499 54 R N 2.157 122.691 120.500 0.058 0.000 2.096 54 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 54 R C 1.921 178.287 176.300 0.111 0.000 1.127 54 R CA 0.918 57.061 56.100 0.071 0.000 0.968 54 R CB 0.096 30.409 30.300 0.023 0.000 0.861 54 R HN 0.498 nan 8.270 nan 0.000 0.440 55 Q N 0.273 120.119 119.800 0.077 0.000 2.124 55 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 55 Q C 2.177 178.227 176.000 0.082 0.000 0.977 55 Q CA 1.689 57.533 55.803 0.068 0.000 0.850 55 Q CB -0.246 28.519 28.738 0.045 0.000 0.901 55 Q HN 0.355 nan 8.270 nan 0.000 0.429 56 A N -0.043 122.837 122.820 0.100 0.000 1.930 56 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 56 A C 1.995 179.687 177.584 0.179 0.000 1.175 56 A CA 1.202 53.308 52.037 0.115 0.000 0.627 56 A CB -0.828 18.231 19.000 0.099 0.000 0.815 56 A HN 0.401 nan 8.150 nan 0.000 0.443 57 Y N 0.685 121.039 120.300 0.090 0.000 2.097 57 Y HA -0.169 4.380 4.550 -0.002 0.000 0.282 57 Y C 2.692 178.527 175.900 -0.109 0.000 1.152 57 Y CA 1.673 59.818 58.100 0.075 0.000 1.136 57 Y CB -0.509 37.967 38.460 0.026 0.000 0.975 57 Y HN 0.310 nan 8.280 nan 0.000 0.498 58 A N 0.356 123.199 122.820 0.038 0.000 1.902 58 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 58 A C 2.401 179.901 177.584 -0.141 0.000 1.181 58 A CA 2.046 54.043 52.037 -0.066 0.000 0.623 58 A CB -1.548 17.472 19.000 0.033 0.000 0.818 58 A HN 0.628 nan 8.150 nan 0.000 0.443 59 A N -0.631 122.155 122.820 -0.056 0.000 1.877 59 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 59 A C 2.185 179.740 177.584 -0.048 0.000 1.186 59 A CA 1.740 53.761 52.037 -0.027 0.000 0.620 59 A CB -0.981 18.034 19.000 0.024 0.000 0.822 59 A HN 1.068 nan 8.150 nan 0.000 0.443 60 Y N -0.079 120.149 120.300 -0.119 0.000 2.242 60 Y HA -0.154 4.395 4.550 -0.002 0.000 0.291 60 Y C 2.169 177.968 175.900 -0.168 0.000 1.137 60 Y CA 1.672 59.688 58.100 -0.139 0.000 1.181 60 Y CB -0.515 37.855 38.460 -0.151 0.000 0.989 60 Y HN 0.272 nan 8.280 nan 0.000 0.527 61 Q N 0.870 120.092 119.800 -0.962 0.000 2.084 61 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 61 Q C 2.208 178.036 176.000 -0.287 0.000 0.978 61 Q CA 2.111 57.438 55.803 -0.795 0.000 0.844 61 Q CB -0.352 27.856 28.738 -0.883 0.000 0.898 61 Q HN 0.739 nan 8.270 nan 0.000 0.426 62 Q N 0.243 119.936 119.800 -0.178 0.000 2.050 62 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 62 Q C 2.342 178.370 176.000 0.047 0.000 0.980 62 Q CA 1.027 56.829 55.803 -0.003 0.000 0.840 62 Q CB -0.153 28.584 28.738 -0.002 0.000 0.898 62 Q HN 0.285 nan 8.270 nan 0.000 0.424 63 L N 0.130 121.357 121.223 0.007 0.000 2.042 63 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 63 L C 2.353 179.247 176.870 0.039 0.000 1.076 63 L CA 0.648 55.504 54.840 0.027 0.000 0.749 63 L CB -0.441 41.636 42.059 0.030 0.000 0.893 63 L HN 0.265 nan 8.230 nan 0.000 0.432 64 L N -1.351 119.898 121.223 0.043 0.000 2.131 64 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 64 L C 2.427 179.371 176.870 0.123 0.000 1.092 64 L CA 1.699 56.576 54.840 0.061 0.000 0.759 64 L CB -0.692 41.424 42.059 0.095 0.000 0.903 64 L HN 0.187 nan 8.230 nan 0.000 0.435 65 Y N -0.723 119.557 120.300 -0.033 0.000 2.200 65 Y HA -0.158 4.391 4.550 -0.002 0.000 0.290 65 Y C 2.362 178.271 175.900 0.016 0.000 1.137 65 Y CA 1.699 59.795 58.100 -0.007 0.000 1.163 65 Y CB -0.656 37.787 38.460 -0.027 0.000 0.988 65 Y HN 0.027 nan 8.280 nan 0.000 0.518 66 V N 0.247 120.171 119.914 0.016 0.000 2.295 66 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 66 V C 2.574 178.645 176.094 -0.039 0.000 1.049 66 V CA 2.001 64.261 62.300 -0.066 0.000 1.024 66 V CB -0.867 30.942 31.823 -0.022 0.000 0.648 66 V HN 0.362 nan 8.190 nan 0.000 0.447 67 L N 0.738 121.956 121.223 -0.009 0.000 2.017 67 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 67 L C 2.640 179.502 176.870 -0.014 0.000 1.073 67 L CA 2.059 56.886 54.840 -0.021 0.000 0.745 67 L CB -0.642 41.392 42.059 -0.041 0.000 0.894 67 L HN 0.558 nan 8.230 nan 0.000 0.432 68 S N -1.125 114.590 115.700 0.024 0.000 2.458 68 S HA 0.054 4.523 4.470 -0.002 0.000 0.223 68 S C 1.457 176.082 174.600 0.043 0.000 1.019 68 S CA 0.280 58.516 58.200 0.060 0.000 0.937 68 S CB 0.018 63.310 63.200 0.153 0.000 0.788 68 S HN 0.372 nan 8.310 nan 0.000 0.511 69 L N 1.317 122.549 121.223 0.015 0.000 3.184 69 L HA 0.392 4.731 4.340 -0.002 0.000 0.283 69 L C 0.053 176.881 176.870 -0.069 0.000 1.218 69 L CA -0.302 54.530 54.840 -0.014 0.000 1.028 69 L CB 0.705 42.804 42.059 0.067 0.000 1.400 69 L HN 0.078 nan 8.230 nan 0.000 0.591 70 S N -0.010 115.645 115.700 -0.074 0.000 2.593 70 S HA 0.062 4.531 4.470 -0.002 0.000 0.269 70 S C 0.454 175.024 174.600 -0.051 0.000 1.334 70 S CA -0.208 57.961 58.200 -0.051 0.000 1.015 70 S CB 0.958 64.123 63.200 -0.058 0.000 0.912 70 S HN 0.149 nan 8.310 nan 0.000 0.541 71 D N 0.632 121.029 120.400 -0.005 0.000 2.368 71 D HA 0.075 4.714 4.640 -0.002 0.000 0.218 71 D C -0.425 175.632 176.300 -0.405 0.000 1.112 71 D CA -0.027 53.949 54.000 -0.040 0.000 0.834 71 D CB 0.062 40.977 40.800 0.192 0.000 0.953 71 D HN 0.517 nan 8.370 nan 0.000 0.505 72 D N 0.634 120.568 120.400 -0.776 0.000 2.393 72 D HA -0.004 4.635 4.640 -0.002 0.000 0.232 72 D C 1.398 177.428 176.300 -0.451 0.000 1.192 72 D CA -0.424 52.938 54.000 -1.063 0.000 0.882 72 D CB 1.717 41.777 40.800 -1.234 0.000 1.038 72 D HN -0.165 nan 8.370 nan 0.000 0.499 73 V N 2.736 122.466 119.914 -0.308 0.000 2.568 73 V HA -0.279 3.840 4.120 -0.002 0.000 0.253 73 V C 2.698 178.708 176.094 -0.140 0.000 1.072 73 V CA 1.998 64.198 62.300 -0.166 0.000 1.084 73 V CB -0.789 30.972 31.823 -0.103 0.000 0.676 73 V HN 0.713 nan 8.190 nan 0.000 0.469 74 A N 0.860 123.584 122.820 -0.160 0.000 1.986 74 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 74 A C 2.299 179.816 177.584 -0.112 0.000 1.171 74 A CA 2.471 54.436 52.037 -0.119 0.000 0.640 74 A CB -0.688 18.244 19.000 -0.114 0.000 0.811 74 A HN 0.668 nan 8.150 nan 0.000 0.451 75 T N -4.340 110.136 114.554 -0.129 0.000 3.054 75 T HA 0.567 4.916 4.350 -0.002 0.000 0.255 75 T C 1.534 176.189 174.700 -0.076 0.000 1.035 75 T CA 0.804 62.845 62.100 -0.097 0.000 0.941 75 T CB 0.288 69.098 68.868 -0.096 0.000 1.026 75 T HN 0.457 nan 8.240 nan 0.000 0.533 76 A N 1.856 124.627 122.820 -0.081 0.000 1.902 76 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 76 A C 2.409 179.980 177.584 -0.021 0.000 1.181 76 A CA 1.750 53.753 52.037 -0.056 0.000 0.623 76 A CB -0.815 18.149 19.000 -0.059 0.000 0.818 76 A HN 0.586 nan 8.150 nan 0.000 0.443 77 Q N -0.922 118.865 119.800 -0.022 0.000 2.050 77 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 77 Q C 2.064 178.088 176.000 0.040 0.000 0.980 77 Q CA 2.157 57.963 55.803 0.004 0.000 0.840 77 Q CB -0.261 28.459 28.738 -0.029 0.000 0.898 77 Q HN 0.606 nan 8.270 nan 0.000 0.424 78 T N 0.560 115.115 114.554 0.001 0.000 2.788 78 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 78 T C 1.699 176.453 174.700 0.090 0.000 1.044 78 T CA 1.223 63.346 62.100 0.038 0.000 1.139 78 T CB -0.148 68.705 68.868 -0.024 0.000 0.867 78 T HN 0.304 nan 8.240 nan 0.000 0.454 79 R N 0.764 121.281 120.500 0.029 0.000 2.091 79 R HA 0.010 4.349 4.340 -0.002 0.000 0.238 79 R C 2.710 179.016 176.300 0.010 0.000 1.136 79 R CA 1.223 57.328 56.100 0.009 0.000 0.959 79 R CB -0.183 30.105 30.300 -0.021 0.000 0.856 79 R HN 0.327 nan 8.270 nan 0.000 0.437 80 R N -0.430 120.092 120.500 0.037 0.000 2.148 80 R HA -0.130 4.209 4.340 -0.002 0.000 0.223 80 R C 2.021 178.340 176.300 0.032 0.000 1.088 80 R CA 0.921 57.034 56.100 0.023 0.000 0.985 80 R CB -0.195 30.140 30.300 0.060 0.000 0.880 80 R HN 0.461 nan 8.270 nan 0.000 0.451 81 W N 1.570 122.817 121.300 -0.090 0.000 2.354 81 W HA -0.184 4.475 4.660 -0.001 0.000 0.315 81 W C 1.428 177.876 176.519 -0.118 0.000 1.206 81 W CA 1.306 58.598 57.345 -0.088 0.000 1.290 81 W CB -0.193 29.227 29.460 -0.066 0.000 1.152 81 W HN 0.070 nan 8.180 nan 0.000 0.489 82 L N 0.885 122.136 121.223 0.046 0.000 2.046 82 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 82 L C 2.851 179.573 176.870 -0.247 0.000 1.077 82 L CA 1.421 56.208 54.840 -0.089 0.000 0.747 82 L CB -1.413 40.639 42.059 -0.011 0.000 0.896 82 L HN -0.073 nan 8.230 nan 0.000 0.432 83 A N 0.323 122.959 122.820 -0.307 0.000 1.908 83 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 83 A C 2.436 179.444 177.584 -0.961 0.000 1.181 83 A CA 2.005 53.665 52.037 -0.628 0.000 0.627 83 A CB -0.644 17.981 19.000 -0.626 0.000 0.818 83 A HN 0.375 nan 8.150 nan 0.000 0.445 84 R N -0.376 119.736 120.500 -0.646 0.000 2.127 84 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 84 R C 2.214 178.290 176.300 -0.372 0.000 1.134 84 R CA 1.407 57.232 56.100 -0.459 0.000 0.975 84 R CB -0.420 29.649 30.300 -0.384 0.000 0.865 84 R HN 0.450 nan 8.270 nan 0.000 0.447 85 A N 0.861 123.447 122.820 -0.390 0.000 1.940 85 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 85 A C 2.091 179.545 177.584 -0.215 0.000 1.176 85 A CA 1.473 53.343 52.037 -0.278 0.000 0.631 85 A CB -0.434 18.423 19.000 -0.238 0.000 0.814 85 A HN 0.377 nan 8.150 nan 0.000 0.446 86 I N -1.930 118.483 120.570 -0.261 0.000 2.233 86 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 86 I C 2.293 178.361 176.117 -0.082 0.000 1.093 86 I CA 1.064 62.237 61.300 -0.212 0.000 1.380 86 I CB -0.471 37.413 38.000 -0.193 0.000 1.067 86 I HN 0.328 nan 8.210 nan 0.000 0.413 87 Y N 1.368 121.592 120.300 -0.128 0.000 2.207 87 Y HA -0.206 4.343 4.550 -0.002 0.000 0.287 87 Y C 2.680 178.505 175.900 -0.126 0.000 1.156 87 Y CA 0.978 58.998 58.100 -0.133 0.000 1.182 87 Y CB -1.018 37.332 38.460 -0.183 0.000 0.979 87 Y HN 0.109 nan 8.280 nan 0.000 0.521 88 R N -0.690 119.827 120.500 0.027 0.000 2.096 88 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 88 R C 2.205 178.520 176.300 0.025 0.000 1.127 88 R CA 1.392 57.487 56.100 -0.007 0.000 0.968 88 R CB -0.567 29.695 30.300 -0.062 0.000 0.861 88 R HN 0.173 nan 8.270 nan 0.000 0.440 89 V N 1.177 121.099 119.914 0.013 0.000 2.307 89 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 89 V C 1.981 178.179 176.094 0.173 0.000 1.045 89 V CA 1.751 64.097 62.300 0.075 0.000 1.024 89 V CB -0.425 31.382 31.823 -0.026 0.000 0.651 89 V HN 0.328 nan 8.190 nan 0.000 0.449 90 E N 0.118 120.367 120.200 0.082 0.000 2.118 90 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 90 E C 2.179 178.892 176.600 0.188 0.000 0.992 90 E CA 1.524 58.002 56.400 0.130 0.000 0.804 90 E CB -0.156 29.616 29.700 0.119 0.000 0.741 90 E HN 0.693 nan 8.360 nan 0.000 0.458 91 E N 0.385 120.657 120.200 0.119 0.000 2.208 91 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 91 E C 2.052 178.743 176.600 0.152 0.000 0.988 91 E CA 0.295 56.766 56.400 0.119 0.000 0.828 91 E CB 0.039 29.756 29.700 0.029 0.000 0.763 91 E HN 0.121 nan 8.360 nan 0.000 0.478 92 R N -0.171 120.408 120.500 0.132 0.000 2.115 92 R HA -0.026 4.313 4.340 -0.002 0.000 0.230 92 R C 0.539 176.816 176.300 -0.039 0.000 1.111 92 R CA 0.601 56.719 56.100 0.030 0.000 0.976 92 R CB 0.022 30.304 30.300 -0.029 0.000 0.870 92 R HN 0.042 nan 8.270 nan 0.000 0.445 96 A N 0.991 123.827 122.820 0.028 0.000 2.324 96 A HA 0.728 5.047 4.320 -0.002 0.000 0.330 96 A C 1.261 178.832 177.584 -0.022 0.000 1.165 96 A CA 0.056 52.094 52.037 0.002 0.000 0.813 96 A CB 1.355 20.365 19.000 0.016 0.000 1.197 96 A HN 0.660 nan 8.150 nan 0.000 0.484 97 A N 1.342 124.128 122.820 -0.057 0.000 1.917 97 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 97 A C 1.089 178.656 177.584 -0.028 0.000 1.182 97 A CA 2.005 54.013 52.037 -0.049 0.000 0.633 97 A CB -0.808 18.146 19.000 -0.077 0.000 0.819 97 A HN 1.367 nan 8.150 nan 0.000 0.448 98 D N -1.629 118.754 120.400 -0.028 0.000 2.704 98 D HA -0.137 4.502 4.640 -0.002 0.000 0.232 98 D C -0.526 175.768 176.300 -0.010 0.000 1.183 98 D CA 0.510 54.502 54.000 -0.014 0.000 0.647 98 D CB -1.534 39.262 40.800 -0.006 0.000 1.013 98 D HN 0.467 nan 8.370 nan 0.000 0.415 99 L N 0.440 121.656 121.223 -0.012 0.000 2.380 99 L HA 0.199 4.538 4.340 -0.002 0.000 0.273 99 L C 1.972 178.841 176.870 -0.002 0.000 1.138 99 L CA 0.218 55.056 54.840 -0.003 0.000 0.832 99 L CB 1.198 43.259 42.059 0.003 0.000 1.124 99 L HN 0.196 nan 8.230 nan 0.000 0.454 100 S N 2.436 118.137 115.700 0.001 0.000 2.470 100 S HA 0.086 4.555 4.470 -0.002 0.000 0.225 100 S C 0.603 175.203 174.600 0.001 0.000 1.006 100 S CA -0.188 58.013 58.200 0.001 0.000 0.934 100 S CB 0.112 63.313 63.200 0.001 0.000 0.778 100 S HN 0.714 nan 8.310 nan 0.000 0.517 101 R N 0.329 120.831 120.500 0.003 0.000 2.698 101 R HA 0.762 5.101 4.340 -0.002 0.000 0.275 101 R C -0.984 175.319 176.300 0.006 0.000 1.001 101 R CA -0.667 55.434 56.100 0.002 0.000 0.896 101 R CB 1.242 31.543 30.300 0.002 0.000 1.218 101 R HN 0.090 nan 8.270 nan 0.000 0.462 102 A N 3.138 125.958 122.820 0.001 0.000 2.531 102 A HA 0.234 4.553 4.320 -0.002 0.000 0.236 102 A C 0.448 178.044 177.584 0.020 0.000 1.062 102 A CA -0.300 51.738 52.037 0.002 0.000 0.760 102 A CB 0.103 19.088 19.000 -0.024 0.000 0.995 102 A HN 0.611 nan 8.150 nan 0.000 0.501 103 L N 1.935 123.191 121.223 0.056 0.000 2.467 103 L HA 0.156 4.495 4.340 -0.002 0.000 0.270 103 L C 1.336 178.246 176.870 0.066 0.000 1.205 103 L CA -0.150 54.741 54.840 0.085 0.000 0.828 103 L CB 0.706 42.865 42.059 0.167 0.000 1.101 103 L HN 0.832 nan 8.230 nan 0.000 0.479 104 S N 0.647 116.385 115.700 0.063 0.000 2.579 104 S HA -0.020 4.449 4.470 -0.002 0.000 0.275 104 S C 1.204 175.855 174.600 0.085 0.000 1.345 104 S CA -0.410 57.819 58.200 0.049 0.000 1.031 104 S CB 0.631 63.856 63.200 0.042 0.000 0.892 104 S HN 0.681 nan 8.310 nan 0.000 0.529 105 E N 1.419 121.650 120.200 0.052 0.000 2.233 105 E HA -0.188 4.161 4.350 -0.002 0.000 0.199 105 E C 1.507 178.210 176.600 0.171 0.000 1.004 105 E CA 1.253 57.706 56.400 0.089 0.000 0.819 105 E CB 0.065 29.800 29.700 0.057 0.000 0.738 105 E HN 0.603 nan 8.360 nan 0.000 0.478 106 E N 0.472 120.745 120.200 0.120 0.000 2.042 106 E HA -0.093 4.256 4.350 -0.002 0.000 0.189 106 E C 1.773 178.435 176.600 0.102 0.000 0.974 106 E CA 0.487 56.949 56.400 0.103 0.000 0.806 106 E CB -0.113 29.625 29.700 0.064 0.000 0.769 106 E HN 0.220 nan 8.360 nan 0.000 0.451 107 D N 0.309 120.766 120.400 0.095 0.000 2.178 107 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 107 D C 1.782 178.143 176.300 0.101 0.000 0.980 107 D CA 0.555 54.603 54.000 0.079 0.000 0.842 107 D CB -0.211 40.629 40.800 0.067 0.000 0.948 107 D HN 0.080 nan 8.370 nan 0.000 0.472 108 F N 1.739 121.695 119.950 0.011 0.000 2.084 108 F HA -0.154 4.372 4.527 -0.002 0.000 0.296 108 F C 2.449 178.266 175.800 0.029 0.000 1.111 108 F CA 1.402 59.403 58.000 0.002 0.000 1.224 108 F CB -0.126 38.860 39.000 -0.023 0.000 0.991 108 F HN -0.143 nan 8.300 nan 0.000 0.471 109 Q N 0.048 119.980 119.800 0.219 0.000 2.170 109 Q HA -0.219 4.120 4.340 -0.002 0.000 0.203 109 Q C 2.224 178.224 176.000 -0.000 0.000 0.976 109 Q CA 1.429 57.300 55.803 0.114 0.000 0.858 109 Q CB -0.232 28.610 28.738 0.174 0.000 0.907 109 Q HN 0.440 nan 8.270 nan 0.000 0.433 110 K N 0.892 121.297 120.400 0.008 0.000 2.062 110 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 110 K C 2.114 178.693 176.600 -0.035 0.000 1.051 110 K CA 0.811 57.094 56.287 -0.005 0.000 0.941 110 K CB 0.042 32.548 32.500 0.010 0.000 0.719 110 K HN -0.009 nan 8.250 nan 0.000 0.440 111 R N 0.393 120.845 120.500 -0.080 0.000 2.096 111 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 111 R C 2.134 178.377 176.300 -0.095 0.000 1.127 111 R CA 1.035 57.077 56.100 -0.098 0.000 0.968 111 R CB -0.128 30.087 30.300 -0.142 0.000 0.861 111 R HN 0.057 nan 8.270 nan 0.000 0.440 112 L N 0.862 121.990 121.223 -0.159 0.000 2.027 112 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 112 L C 2.124 179.036 176.870 0.070 0.000 1.074 112 L CA 1.799 56.616 54.840 -0.038 0.000 0.745 112 L CB -0.489 41.526 42.059 -0.072 0.000 0.898 112 L HN 0.152 nan 8.230 nan 0.000 0.433 113 E N -0.970 119.250 120.200 0.034 0.000 2.077 113 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 113 E C 2.268 178.883 176.600 0.024 0.000 0.989 113 E CA 1.114 57.539 56.400 0.041 0.000 0.800 113 E CB -0.094 29.616 29.700 0.018 0.000 0.746 113 E HN 0.484 nan 8.360 nan 0.000 0.452 114 Q N 0.180 119.984 119.800 0.007 0.000 2.084 114 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 114 Q C 2.047 178.042 176.000 -0.010 0.000 0.978 114 Q CA 1.256 57.056 55.803 -0.006 0.000 0.844 114 Q CB 0.033 28.765 28.738 -0.011 0.000 0.898 114 Q HN 0.305 nan 8.270 nan 0.000 0.426 115 E N 0.299 120.512 120.200 0.023 0.000 2.051 115 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 115 E C 2.037 178.595 176.600 -0.070 0.000 0.991 115 E CA 1.012 57.431 56.400 0.033 0.000 0.799 115 E CB -0.089 29.730 29.700 0.199 0.000 0.748 115 E HN 0.371 nan 8.360 nan 0.000 0.449 116 I N 1.241 121.843 120.570 0.053 0.000 2.090 116 I HA -0.282 3.887 4.170 -0.002 0.000 0.236 116 I C 2.681 178.752 176.117 -0.076 0.000 1.064 116 I CA 1.253 62.567 61.300 0.023 0.000 1.324 116 I CB -0.475 37.617 38.000 0.154 0.000 1.044 116 I HN 0.042 nan 8.210 nan 0.000 0.399 117 A N 0.763 123.564 122.820 -0.031 0.000 1.877 117 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 117 A C 1.729 179.271 177.584 -0.070 0.000 1.186 117 A CA 1.419 53.432 52.037 -0.039 0.000 0.620 117 A CB -0.885 18.104 19.000 -0.019 0.000 0.822 117 A HN 0.414 nan 8.150 nan 0.000 0.443 118 A N -0.371 122.403 122.820 -0.076 0.000 2.671 118 A HA 0.516 4.835 4.320 -0.002 0.000 0.306 118 A C 0.231 177.735 177.584 -0.135 0.000 1.473 118 A CA 0.480 52.468 52.037 -0.083 0.000 1.155 118 A CB -0.662 18.304 19.000 -0.057 0.000 1.123 118 A HN 0.742 nan 8.150 nan 0.000 0.545 123 R N 1.040 121.584 120.500 0.074 0.000 2.831 123 R HA 0.311 4.650 4.340 -0.002 0.000 0.337 123 R C 0.446 176.743 176.300 -0.005 0.000 1.200 123 R CA -0.588 55.545 56.100 0.056 0.000 1.088 123 R CB -0.362 29.958 30.300 0.034 0.000 1.397 123 R HN -0.035 nan 8.270 nan 0.000 0.581 124 H N 3.279 122.299 119.070 -0.083 0.000 3.064 124 H HA 0.052 4.607 4.556 -0.002 0.000 0.329 124 H C -1.701 173.455 175.328 -0.286 0.000 1.020 124 H CA -0.791 55.171 56.048 -0.143 0.000 1.402 124 H CB 0.988 30.714 29.762 -0.061 0.000 1.379 124 H HN 0.234 nan 8.280 nan 0.000 0.594 128 Q N 0.921 120.456 119.800 -0.442 0.000 2.079 128 Q HA 0.002 4.341 4.340 -0.002 0.000 0.200 128 Q C 1.703 177.630 176.000 -0.121 0.000 0.974 128 Q CA 1.633 57.342 55.803 -0.158 0.000 0.840 128 Q CB -0.447 28.248 28.738 -0.071 0.000 0.898 128 Q HN 0.688 nan 8.270 nan 0.000 0.430 129 Y N 1.558 121.669 120.300 -0.316 0.000 2.097 129 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 129 Y C 2.301 178.093 175.900 -0.180 0.000 1.152 129 Y CA 1.496 59.485 58.100 -0.185 0.000 1.136 129 Y CB -0.392 37.975 38.460 -0.155 0.000 0.975 129 Y HN -0.144 nan 8.280 nan 0.000 0.498 130 V N -0.288 119.454 119.914 -0.286 0.000 2.261 130 V HA -0.321 3.797 4.120 -0.002 0.000 0.246 130 V C 2.250 178.174 176.094 -0.282 0.000 1.047 130 V CA 2.073 64.122 62.300 -0.418 0.000 1.015 130 V CB -1.082 30.323 31.823 -0.697 0.000 0.642 130 V HN 0.319 nan 8.190 nan 0.000 0.446 131 F N 1.644 121.450 119.950 -0.239 0.000 2.154 131 F HA -0.204 4.322 4.527 -0.002 0.000 0.301 131 F C 2.813 178.515 175.800 -0.163 0.000 1.087 131 F CA 1.557 59.447 58.000 -0.185 0.000 1.274 131 F CB -1.536 37.390 39.000 -0.124 0.000 1.009 131 F HN 0.354 nan 8.300 nan 0.000 0.485 132 S N -0.616 115.093 115.700 0.015 0.000 2.481 132 S HA 0.180 4.649 4.470 -0.002 0.000 0.231 132 S C 1.879 176.418 174.600 -0.102 0.000 0.996 132 S CA 0.752 58.926 58.200 -0.043 0.000 0.942 132 S CB -0.502 62.664 63.200 -0.057 0.000 0.768 132 S HN 0.683 nan 8.310 nan 0.000 0.520 133 G N 0.181 108.884 108.800 -0.162 0.000 2.131 133 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.223 133 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.223 133 G C 0.691 175.454 174.900 -0.230 0.000 0.990 133 G CA 0.334 45.331 45.100 -0.172 0.000 0.671 133 G HN 0.631 nan 8.290 nan 0.000 0.521 134 S N -0.298 115.170 115.700 -0.387 0.000 2.528 134 S HA 0.525 4.994 4.470 -0.002 0.000 0.219 134 S C 1.522 175.788 174.600 -0.557 0.000 0.985 134 S CA 0.737 58.658 58.200 -0.464 0.000 0.914 134 S CB 0.398 63.279 63.200 -0.532 0.000 0.776 134 S HN 1.599 nan 8.310 nan 0.000 0.526 135 A N 2.740 125.209 122.820 -0.585 0.000 2.477 135 A HA 0.496 4.815 4.320 -0.002 0.000 0.246 135 A C 0.811 178.363 177.584 -0.053 0.000 1.078 135 A CA -0.450 51.445 52.037 -0.237 0.000 0.770 135 A CB 0.102 19.038 19.000 -0.107 0.000 1.011 135 A HN 0.422 nan 8.150 nan 0.000 0.494 136 S N 2.106 117.843 115.700 0.062 0.000 2.608 136 S HA 0.189 4.658 4.470 -0.002 0.000 0.261 136 S C 1.358 175.981 174.600 0.037 0.000 1.314 136 S CA 0.217 58.443 58.200 0.044 0.000 0.992 136 S CB 0.628 63.867 63.200 0.065 0.000 0.935 136 S HN 0.875 nan 8.310 nan 0.000 0.564 137 R N 0.799 121.313 120.500 0.023 0.000 2.094 137 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 137 R C 2.316 178.639 176.300 0.039 0.000 1.137 137 R CA 1.928 58.042 56.100 0.023 0.000 0.943 137 R CB -1.324 28.983 30.300 0.013 0.000 0.850 137 R HN 0.857 nan 8.270 nan 0.000 0.433 138 A N 0.669 123.513 122.820 0.039 0.000 1.940 138 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 138 A C 2.101 179.728 177.584 0.072 0.000 1.176 138 A CA 1.601 53.664 52.037 0.043 0.000 0.631 138 A CB -0.426 18.592 19.000 0.031 0.000 0.814 138 A HN 0.590 nan 8.150 nan 0.000 0.446 139 Q N -1.339 118.519 119.800 0.097 0.000 2.123 139 Q HA -0.085 4.254 4.340 -0.002 0.000 0.199 139 Q C 2.054 178.160 176.000 0.177 0.000 0.966 139 Q CA 1.262 57.155 55.803 0.151 0.000 0.845 139 Q CB -0.254 28.616 28.738 0.221 0.000 0.907 139 Q HN 0.580 nan 8.270 nan 0.000 0.439 140 L N 0.943 122.243 121.223 0.129 0.000 2.093 140 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 140 L C 2.011 178.988 176.870 0.179 0.000 1.085 140 L CA 1.744 56.666 54.840 0.137 0.000 0.755 140 L CB -0.306 41.791 42.059 0.062 0.000 0.904 140 L HN 0.147 nan 8.230 nan 0.000 0.435 141 Q N -1.257 118.611 119.800 0.113 0.000 2.084 141 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 141 Q C 2.199 178.250 176.000 0.084 0.000 0.978 141 Q CA 1.922 57.771 55.803 0.076 0.000 0.844 141 Q CB -0.309 28.448 28.738 0.032 0.000 0.898 141 Q HN 0.442 nan 8.270 nan 0.000 0.426 142 V N 0.758 120.743 119.914 0.118 0.000 2.252 142 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 142 V C 1.939 178.163 176.094 0.217 0.000 1.056 142 V CA 2.113 64.502 62.300 0.149 0.000 1.022 142 V CB -0.660 31.275 31.823 0.187 0.000 0.641 142 V HN 0.349 nan 8.190 nan 0.000 0.445 143 F N 0.219 120.235 119.950 0.110 0.000 2.091 143 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 143 F C 2.057 177.912 175.800 0.091 0.000 1.103 143 F CA 1.874 59.924 58.000 0.084 0.000 1.228 143 F CB -0.269 38.754 39.000 0.038 0.000 0.984 143 F HN 0.031 nan 8.300 nan 0.000 0.477 144 L N -0.331 120.978 121.223 0.144 0.000 2.109 144 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 144 L C 2.642 179.486 176.870 -0.044 0.000 1.086 144 L CA 1.033 55.902 54.840 0.047 0.000 0.760 144 L CB -0.626 41.517 42.059 0.139 0.000 0.910 144 L HN 0.029 nan 8.230 nan 0.000 0.437 145 R N -0.857 119.598 120.500 -0.075 0.000 2.091 145 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 145 R C 2.311 178.580 176.300 -0.052 0.000 1.136 145 R CA 1.289 57.309 56.100 -0.134 0.000 0.959 145 R CB -0.335 29.834 30.300 -0.218 0.000 0.856 145 R HN 0.476 nan 8.270 nan 0.000 0.437 146 H N -0.514 118.604 119.070 0.080 0.000 2.403 146 H HA -0.067 4.488 4.556 -0.002 0.000 0.298 146 H C 2.062 177.415 175.328 0.042 0.000 1.059 146 H CA 1.143 57.269 56.048 0.130 0.000 1.363 146 H CB 0.023 29.749 29.762 -0.061 0.000 1.410 146 H HN 0.172 nan 8.280 nan 0.000 0.528 147 Q N 0.949 120.684 119.800 -0.109 0.000 2.112 147 Q HA -0.171 4.168 4.340 -0.002 0.000 0.206 147 Q C 2.349 178.366 176.000 0.028 0.000 0.987 147 Q CA 1.683 57.421 55.803 -0.108 0.000 0.858 147 Q CB -0.529 28.097 28.738 -0.187 0.000 0.905 147 Q HN 0.575 nan 8.270 nan 0.000 0.420 148 W N -0.184 121.002 121.300 -0.191 0.000 2.317 148 W HA -0.283 4.376 4.660 -0.002 0.000 0.318 148 W C 1.298 177.689 176.519 -0.213 0.000 1.227 148 W CA 1.561 58.711 57.345 -0.325 0.000 1.269 148 W CB -0.491 28.628 29.460 -0.569 0.000 1.155 148 W HN 0.269 nan 8.180 nan 0.000 0.484 149 F N 0.729 120.646 119.950 -0.055 0.000 2.171 149 F HA -0.179 4.346 4.527 -0.002 0.000 0.300 149 F C 2.725 178.664 175.800 0.233 0.000 1.090 149 F CA 2.102 60.133 58.000 0.053 0.000 1.293 149 F CB -0.941 38.161 39.000 0.170 0.000 1.013 149 F HN -0.194 nan 8.300 nan 0.000 0.486 150 R N -0.855 119.875 120.500 0.384 0.000 2.075 150 R HA -0.087 4.252 4.340 -0.002 0.000 0.232 150 R C 2.049 178.514 176.300 0.275 0.000 1.126 150 R CA 1.854 58.185 56.100 0.384 0.000 0.963 150 R CB -0.887 29.624 30.300 0.351 0.000 0.858 150 R HN 0.218 nan 8.270 nan 0.000 0.435 151 T N 1.150 115.791 114.554 0.144 0.000 2.939 151 T HA -0.049 4.300 4.350 -0.002 0.000 0.254 151 T C 1.522 176.225 174.700 0.005 0.000 1.041 151 T CA 0.980 63.140 62.100 0.101 0.000 1.142 151 T CB -0.174 68.692 68.868 -0.003 0.000 0.874 151 T HN 0.379 nan 8.240 nan 0.000 0.452 152 F N 1.491 121.098 119.950 -0.572 0.000 2.216 152 F HA 0.058 4.584 4.527 -0.002 0.000 0.300 152 F C 1.608 177.295 175.800 -0.188 0.000 1.085 152 F CA 0.726 58.277 58.000 -0.748 0.000 1.326 152 F CB -0.071 37.787 39.000 -1.904 0.000 1.027 152 F HN -0.133 nan 8.300 nan 0.000 0.497 153 R N 0.717 120.789 120.500 -0.712 0.000 2.629 153 R HA 0.206 4.545 4.340 -0.002 0.000 0.386 153 R C 1.423 177.432 176.300 -0.485 0.000 1.071 153 R CA -0.160 55.500 56.100 -0.733 0.000 1.104 153 R CB -0.121 29.600 30.300 -0.965 0.000 1.370 153 R HN 0.357 nan 8.270 nan 0.000 0.574 154 L N 1.488 122.611 121.223 -0.166 0.000 2.042 154 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 154 L C 2.095 178.896 176.870 -0.116 0.000 1.076 154 L CA 1.921 56.717 54.840 -0.074 0.000 0.749 154 L CB -0.733 41.413 42.059 0.145 0.000 0.893 154 L HN 0.328 nan 8.230 nan 0.000 0.432 155 Y N -0.970 119.336 120.300 0.010 0.000 2.256 155 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 155 Y C 2.396 178.281 175.900 -0.025 0.000 1.155 155 Y CA 1.389 59.524 58.100 0.058 0.000 1.203 155 Y CB -1.014 37.464 38.460 0.030 0.000 0.980 155 Y HN 0.088 nan 8.280 nan 0.000 0.530 156 R N 0.469 120.476 120.500 -0.822 0.000 2.115 156 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 156 R C 1.489 177.593 176.300 -0.328 0.000 1.111 156 R CA 1.371 57.147 56.100 -0.540 0.000 0.976 156 R CB -0.290 29.638 30.300 -0.621 0.000 0.870 156 R HN 0.408 nan 8.270 nan 0.000 0.445 157 D N 0.722 120.868 120.400 -0.422 0.000 2.144 157 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 157 D C 1.793 177.714 176.300 -0.631 0.000 0.978 157 D CA 1.343 55.032 54.000 -0.519 0.000 0.833 157 D CB -0.190 40.160 40.800 -0.749 0.000 0.961 157 D HN 0.202 nan 8.370 nan 0.000 0.470 158 A N 1.014 123.482 122.820 -0.586 0.000 1.933 158 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 158 A C 2.293 179.843 177.584 -0.057 0.000 1.175 158 A CA 1.996 53.868 52.037 -0.275 0.000 0.628 158 A CB -0.642 18.349 19.000 -0.014 0.000 0.814 158 A HN 0.224 nan 8.150 nan 0.000 0.444 159 A N 0.024 122.832 122.820 -0.020 0.000 1.933 159 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 159 A C 1.736 179.328 177.584 0.013 0.000 1.175 159 A CA 1.782 53.835 52.037 0.026 0.000 0.628 159 A CB -0.502 18.526 19.000 0.046 0.000 0.814 159 A HN 0.480 nan 8.150 nan 0.000 0.444 160 D N -0.462 119.936 120.400 -0.003 0.000 2.144 160 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 160 D C 1.835 178.176 176.300 0.069 0.000 0.984 160 D CA 1.260 55.280 54.000 0.035 0.000 0.834 160 D CB -0.285 40.542 40.800 0.046 0.000 0.955 160 D HN 0.397 nan 8.370 nan 0.000 0.465 161 L N 0.978 122.265 121.223 0.107 0.000 2.056 161 L HA -0.037 4.302 4.340 -0.002 0.000 0.207 161 L C 2.207 179.087 176.870 0.017 0.000 1.078 161 L CA 1.152 56.047 54.840 0.092 0.000 0.749 161 L CB -0.701 41.443 42.059 0.142 0.000 0.901 161 L HN 0.002 nan 8.230 nan 0.000 0.433 162 L N -1.245 119.978 121.223 0.001 0.000 2.021 162 L HA -0.266 4.073 4.340 -0.002 0.000 0.215 162 L C 2.336 179.214 176.870 0.012 0.000 1.074 162 L CA 1.897 56.737 54.840 0.000 0.000 0.760 162 L CB -0.310 41.763 42.059 0.023 0.000 0.889 162 L HN 0.156 nan 8.230 nan 0.000 0.433 163 V N 0.222 120.149 119.914 0.022 0.000 2.469 163 V HA -0.266 3.853 4.120 -0.002 0.000 0.251 163 V C 1.736 177.843 176.094 0.023 0.000 1.064 163 V CA 1.875 64.189 62.300 0.023 0.000 1.066 163 V CB -0.814 31.024 31.823 0.026 0.000 0.667 163 V HN 0.546 nan 8.190 nan 0.000 0.461 164 N N -0.122 118.595 118.700 0.028 0.000 2.322 164 N HA 0.172 4.911 4.740 -0.002 0.000 0.194 164 N C 0.268 175.790 175.510 0.021 0.000 1.126 164 N CA 0.217 53.285 53.050 0.031 0.000 0.845 164 N CB 0.236 38.752 38.487 0.049 0.000 0.976 164 N HN 0.396 nan 8.380 nan 0.000 0.475 165 L N 1.610 122.838 121.223 0.007 0.000 2.315 165 L HA 0.165 4.504 4.340 -0.002 0.000 0.278 165 L C 1.586 178.452 176.870 -0.006 0.000 1.088 165 L CA -0.279 54.557 54.840 -0.007 0.000 0.899 165 L CB 0.580 42.625 42.059 -0.023 0.000 1.277 165 L HN 0.069 nan 8.230 nan 0.000 0.431 166 T N -2.395 112.156 114.554 -0.005 0.000 2.915 166 T HA -0.143 4.206 4.350 -0.002 0.000 0.269 166 T C 0.765 175.459 174.700 -0.011 0.000 1.071 166 T CA 0.296 62.393 62.100 -0.005 0.000 1.132 166 T CB -0.013 68.853 68.868 -0.003 0.000 0.878 166 T HN 0.477 nan 8.240 nan 0.000 0.479 167 D N 1.362 121.750 120.400 -0.019 0.000 2.371 167 D HA 0.050 4.689 4.640 -0.002 0.000 0.256 167 D C 1.332 177.622 176.300 -0.017 0.000 1.193 167 D CA -0.105 53.881 54.000 -0.023 0.000 0.881 167 D CB 1.827 42.606 40.800 -0.036 0.000 1.143 167 D HN 0.021 nan 8.370 nan 0.000 0.473 168 V N 4.683 124.590 119.914 -0.013 0.000 2.392 168 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 168 V C 1.325 177.416 176.094 -0.006 0.000 1.059 168 V CA 2.008 64.303 62.300 -0.008 0.000 1.051 168 V CB -0.155 31.664 31.823 -0.007 0.000 0.658 168 V HN 0.564 nan 8.190 nan 0.000 0.455 169 D N -0.431 119.963 120.400 -0.009 0.000 2.178 169 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 169 D C 2.197 178.497 176.300 -0.000 0.000 0.974 169 D CA 1.407 55.404 54.000 -0.004 0.000 0.841 169 D CB -0.108 40.687 40.800 -0.008 0.000 0.953 169 D HN 0.655 nan 8.370 nan 0.000 0.478 170 E N 0.704 120.897 120.200 -0.012 0.000 2.072 170 E HA -0.033 4.316 4.350 -0.002 0.000 0.190 170 E C 2.164 178.760 176.600 -0.007 0.000 0.982 170 E CA 0.720 57.111 56.400 -0.015 0.000 0.803 170 E CB -0.022 29.656 29.700 -0.036 0.000 0.755 170 E HN 0.152 nan 8.360 nan 0.000 0.453 171 A N 1.920 124.736 122.820 -0.006 0.000 1.917 171 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 171 A C 2.449 180.045 177.584 0.020 0.000 1.182 171 A CA 1.988 54.028 52.037 0.004 0.000 0.633 171 A CB -0.765 18.238 19.000 0.005 0.000 0.819 171 A HN 0.299 nan 8.150 nan 0.000 0.448 172 A N -0.289 122.542 122.820 0.019 0.000 1.940 172 A HA 0.111 4.430 4.320 -0.002 0.000 0.219 172 A C 2.511 180.129 177.584 0.057 0.000 1.176 172 A CA 2.258 54.311 52.037 0.028 0.000 0.631 172 A CB -1.032 17.977 19.000 0.016 0.000 0.814 172 A HN 1.151 nan 8.150 nan 0.000 0.446 173 A N -0.545 122.313 122.820 0.063 0.000 1.902 173 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 173 A C 2.070 179.745 177.584 0.152 0.000 1.181 173 A CA 1.589 53.692 52.037 0.110 0.000 0.623 173 A CB -0.468 18.595 19.000 0.105 0.000 0.818 173 A HN 0.403 nan 8.150 nan 0.000 0.443 174 L N -0.871 120.404 121.223 0.086 0.000 2.141 174 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 174 L C 2.963 179.946 176.870 0.189 0.000 1.094 174 L CA 1.744 56.643 54.840 0.098 0.000 0.763 174 L CB -1.443 40.597 42.059 -0.030 0.000 0.908 174 L HN 0.479 nan 8.230 nan 0.000 0.437 175 A N -0.092 122.806 122.820 0.130 0.000 1.930 175 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 175 A C 2.374 180.053 177.584 0.158 0.000 1.175 175 A CA 1.092 53.203 52.037 0.124 0.000 0.627 175 A CB -0.358 18.679 19.000 0.062 0.000 0.815 175 A HN 0.334 nan 8.150 nan 0.000 0.443 176 R N -2.031 118.563 120.500 0.157 0.000 2.081 176 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 176 R C 2.178 178.626 176.300 0.247 0.000 1.131 176 R CA 1.683 57.892 56.100 0.182 0.000 0.960 176 R CB -0.645 29.746 30.300 0.151 0.000 0.856 176 R HN 0.702 nan 8.270 nan 0.000 0.436 177 Y N 1.865 122.277 120.300 0.187 0.000 2.097 177 Y HA -0.237 4.312 4.550 -0.002 0.000 0.282 177 Y C 2.041 178.038 175.900 0.162 0.000 1.152 177 Y CA 1.604 59.836 58.100 0.219 0.000 1.136 177 Y CB -0.382 38.288 38.460 0.350 0.000 0.975 177 Y HN -0.063 nan 8.280 nan 0.000 0.498 178 L N -1.108 120.249 121.223 0.223 0.000 2.042 178 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 178 L C 2.381 179.241 176.870 -0.017 0.000 1.076 178 L CA 1.800 56.694 54.840 0.090 0.000 0.749 178 L CB -0.916 41.259 42.059 0.193 0.000 0.893 178 L HN 0.346 nan 8.230 nan 0.000 0.432 179 Y N 0.865 121.127 120.300 -0.063 0.000 2.128 179 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 179 Y C 2.310 178.119 175.900 -0.152 0.000 1.154 179 Y CA 1.701 59.751 58.100 -0.083 0.000 1.149 179 Y CB -0.692 37.748 38.460 -0.033 0.000 0.976 179 Y HN 0.075 nan 8.280 nan 0.000 0.505 180 G N -0.743 107.954 108.800 -0.173 0.000 2.404 180 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.215 180 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.215 180 G C 1.482 176.033 174.900 -0.582 0.000 1.174 180 G CA 0.980 45.889 45.100 -0.318 0.000 0.780 180 G HN 0.426 nan 8.290 nan 0.000 0.537 181 E N 0.147 119.943 120.200 -0.673 0.000 2.153 181 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 181 E C 1.999 178.215 176.600 -0.640 0.000 0.988 181 E CA 0.613 56.498 56.400 -0.859 0.000 0.811 181 E CB -0.290 29.041 29.700 -0.615 0.000 0.746 181 E HN 0.428 nan 8.360 nan 0.000 0.466 182 L N -1.254 119.698 121.223 -0.453 0.000 2.791 182 L HA 0.345 4.684 4.340 -0.002 0.000 0.239 182 L C 1.065 177.750 176.870 -0.308 0.000 1.203 182 L CA 0.242 54.868 54.840 -0.355 0.000 1.002 182 L CB 0.342 42.213 42.059 -0.314 0.000 1.295 182 L HN 0.374 nan 8.230 nan 0.000 0.504 183 G N -0.762 107.832 108.800 -0.343 0.000 2.159 183 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.227 183 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.227 183 G C 0.380 175.072 174.900 -0.346 0.000 0.986 183 G CA 0.222 45.175 45.100 -0.244 0.000 0.651 183 G HN 0.446 nan 8.290 nan 0.000 0.523 184 E N -1.641 118.164 120.200 -0.660 0.000 3.130 184 E HA -0.288 4.061 4.350 -0.002 0.000 0.381 184 E C 0.880 177.140 176.600 -0.567 0.000 1.488 184 E CA 1.549 57.264 56.400 -1.141 0.000 1.362 184 E CB -1.175 28.137 29.700 -0.647 0.000 1.656 184 E HN 0.293 nan 8.360 nan 0.000 0.504 185 E N 0.897 120.974 120.200 -0.205 0.000 2.427 185 E HA 0.001 4.350 4.350 -0.002 0.000 0.196 185 E C -0.124 176.447 176.600 -0.049 0.000 1.028 185 E CA 0.687 57.071 56.400 -0.028 0.000 0.864 185 E CB -0.027 29.698 29.700 0.041 0.000 0.813 185 E HN 0.212 nan 8.360 nan 0.000 0.514 186 D N 0.879 121.225 120.400 -0.090 0.000 2.469 186 D HA -0.005 4.634 4.640 -0.002 0.000 0.251 186 D C 1.024 177.280 176.300 -0.073 0.000 1.173 186 D CA -0.237 53.727 54.000 -0.060 0.000 0.882 186 D CB 0.858 41.635 40.800 -0.038 0.000 1.129 186 D HN -0.148 nan 8.370 nan 0.000 0.549 187 E N 3.659 123.820 120.200 -0.065 0.000 2.338 187 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 187 E C 0.574 177.151 176.600 -0.039 0.000 1.007 187 E CA 0.736 57.092 56.400 -0.074 0.000 0.849 187 E CB -0.010 29.645 29.700 -0.075 0.000 0.774 187 E HN 0.475 nan 8.360 nan 0.000 0.506 188 K N 0.454 120.843 120.400 -0.018 0.000 2.283 188 K HA -0.023 4.296 4.320 -0.002 0.000 0.202 188 K C 1.825 178.447 176.600 0.037 0.000 1.048 188 K CA 1.074 57.369 56.287 0.012 0.000 0.948 188 K CB -0.065 32.442 32.500 0.012 0.000 0.742 188 K HN 0.271 nan 8.250 nan 0.000 0.458 189 G N 1.489 110.300 108.800 0.019 0.000 3.189 189 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.225 189 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.225 189 G C 0.192 175.140 174.900 0.080 0.000 1.159 189 G CA -0.278 44.850 45.100 0.046 0.000 0.763 189 G HN 0.243 nan 8.290 nan 0.000 0.549 190 S N -0.786 114.936 115.700 0.037 0.000 2.558 190 S HA -0.012 4.457 4.470 -0.002 0.000 0.287 190 S C 1.065 175.811 174.600 0.244 0.000 1.321 190 S CA 0.080 58.298 58.200 0.029 0.000 1.048 190 S CB 0.418 63.583 63.200 -0.059 0.000 0.844 190 S HN 0.526 nan 8.310 nan 0.000 0.512 191 H N 2.671 121.799 119.070 0.097 0.000 2.387 191 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 191 H C -0.788 174.733 175.328 0.321 0.000 1.099 191 H CA 1.198 57.411 56.048 0.276 0.000 1.315 191 H CB -1.304 28.657 29.762 0.332 0.000 1.380 191 H HN 0.544 nan 8.280 nan 0.000 0.513 192 P HA -0.135 nan 4.420 nan 0.000 0.215 192 P C 1.315 178.889 177.300 0.457 0.000 1.153 192 P CA 1.393 64.689 63.100 0.326 0.000 0.853 192 P CB 0.025 31.988 31.700 0.437 0.000 0.788 193 R N -0.756 120.004 120.500 0.432 0.000 2.092 193 R HA -0.027 4.312 4.340 -0.002 0.000 0.231 193 R C 2.353 178.810 176.300 0.261 0.000 1.119 193 R CA 1.042 57.364 56.100 0.370 0.000 0.970 193 R CB -1.081 29.366 30.300 0.245 0.000 0.864 193 R HN 0.249 nan 8.270 nan 0.000 0.440 194 L N 0.508 121.886 121.223 0.257 0.000 2.013 194 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 194 L C 2.460 179.439 176.870 0.182 0.000 1.073 194 L CA 1.026 56.005 54.840 0.230 0.000 0.753 194 L CB -0.526 41.701 42.059 0.279 0.000 0.890 194 L HN 0.203 nan 8.230 nan 0.000 0.432 195 L N 0.161 121.447 121.223 0.105 0.000 2.093 195 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 195 L C 2.638 179.520 176.870 0.018 0.000 1.085 195 L CA 1.865 56.610 54.840 -0.159 0.000 0.755 195 L CB -0.747 41.009 42.059 -0.505 0.000 0.904 195 L HN 0.138 nan 8.230 nan 0.000 0.435 196 A N -0.278 122.628 122.820 0.144 0.000 1.908 196 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 196 A C 2.456 180.005 177.584 -0.058 0.000 1.181 196 A CA 2.137 54.133 52.037 -0.069 0.000 0.627 196 A CB -0.684 18.358 19.000 0.070 0.000 0.818 196 A HN 0.540 nan 8.150 nan 0.000 0.445 197 K N -0.449 119.971 120.400 0.032 0.000 2.063 197 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 197 K C 1.980 178.592 176.600 0.019 0.000 1.048 197 K CA 1.545 57.851 56.287 0.032 0.000 0.928 197 K CB -0.311 32.231 32.500 0.070 0.000 0.713 197 K HN 0.472 nan 8.250 nan 0.000 0.442 198 L N 0.742 121.984 121.223 0.031 0.000 2.017 198 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 198 L C 2.145 179.014 176.870 -0.002 0.000 1.073 198 L CA 0.967 55.834 54.840 0.046 0.000 0.745 198 L CB -0.240 41.865 42.059 0.078 0.000 0.894 198 L HN 0.199 nan 8.230 nan 0.000 0.432 199 L N 0.191 121.369 121.223 -0.073 0.000 2.043 199 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 199 L C 2.462 179.261 176.870 -0.117 0.000 1.075 199 L CA 1.899 56.660 54.840 -0.132 0.000 0.752 199 L CB -0.729 41.149 42.059 -0.301 0.000 0.891 199 L HN 0.297 nan 8.230 nan 0.000 0.432 200 E N -1.016 119.115 120.200 -0.115 0.000 2.110 200 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 200 E C 2.242 178.815 176.600 -0.045 0.000 0.988 200 E CA 1.027 57.375 56.400 -0.087 0.000 0.804 200 E CB -0.278 29.378 29.700 -0.073 0.000 0.745 200 E HN 0.532 nan 8.360 nan 0.000 0.458 201 A N 0.876 123.683 122.820 -0.020 0.000 2.019 201 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 201 A C 2.020 179.602 177.584 -0.003 0.000 1.164 201 A CA 0.827 52.864 52.037 -0.000 0.000 0.644 201 A CB -0.208 18.807 19.000 0.024 0.000 0.805 201 A HN 0.287 nan 8.150 nan 0.000 0.449 202 I N -1.350 119.215 120.570 -0.009 0.000 3.941 202 I HA 0.275 4.444 4.170 -0.002 0.000 0.335 202 I C 1.143 177.246 176.117 -0.023 0.000 1.402 202 I CA 0.700 61.997 61.300 -0.005 0.000 1.112 202 I CB -0.112 37.897 38.000 0.015 0.000 1.043 202 I HN 0.438 nan 8.210 nan 0.000 0.395 203 G N 1.454 110.230 108.800 -0.039 0.000 2.137 203 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.237 203 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.237 203 G C -0.036 174.821 174.900 -0.072 0.000 1.002 203 G CA -0.027 45.044 45.100 -0.048 0.000 0.702 203 G HN 0.333 nan 8.290 nan 0.000 0.515 204 L N 0.044 121.206 121.223 -0.102 0.000 2.331 204 L HA 0.588 4.927 4.340 -0.002 0.000 0.275 204 L C 0.682 177.421 176.870 -0.218 0.000 1.022 204 L CA -0.948 53.800 54.840 -0.153 0.000 0.812 204 L CB 1.707 43.664 42.059 -0.170 0.000 1.257 204 L HN 0.255 nan 8.230 nan 0.000 0.435 205 E N 1.644 121.693 120.200 -0.251 0.000 2.313 205 E HA 0.432 4.781 4.350 -0.002 0.000 0.276 205 E C -0.957 175.306 176.600 -0.562 0.000 1.031 205 E CA -0.575 55.638 56.400 -0.312 0.000 0.857 205 E CB 1.476 31.035 29.700 -0.234 0.000 1.040 205 E HN 0.643 nan 8.360 nan 0.000 0.408 206 A N 4.805 127.201 122.820 -0.706 0.000 2.316 206 A HA 0.180 4.499 4.320 -0.002 0.000 0.324 206 A C -0.787 176.183 177.584 -1.024 0.000 1.375 206 A CA -0.725 50.448 52.037 -1.441 0.000 0.882 206 A CB 0.663 18.660 19.000 -1.672 0.000 1.152 206 A HN 0.597 nan 8.150 nan 0.000 0.512 207 D N 2.286 122.186 120.400 -0.834 0.000 2.347 207 D HA 0.324 4.963 4.640 -0.002 0.000 0.235 207 D C 0.149 176.490 176.300 0.068 0.000 1.149 207 D CA -0.460 53.398 54.000 -0.236 0.000 0.850 207 D CB 0.170 40.856 40.800 -0.190 0.000 1.061 207 D HN 0.384 nan 8.370 nan 0.000 0.487 208 F N 1.803 121.940 119.950 0.311 0.000 2.641 208 F HA -0.039 4.487 4.527 -0.002 0.000 0.298 208 F C 1.570 177.657 175.800 0.478 0.000 1.146 208 F CA 0.629 58.948 58.000 0.532 0.000 1.464 208 F CB 0.226 39.472 39.000 0.410 0.000 1.101 208 F HN 0.371 nan 8.300 nan 0.000 0.585 209 Q N -0.034 120.014 119.800 0.413 0.000 2.186 209 Q HA 0.365 4.704 4.340 -0.002 0.000 0.241 209 Q C 0.329 176.479 176.000 0.250 0.000 0.849 209 Q CA -0.196 55.802 55.803 0.325 0.000 1.053 209 Q CB 0.418 29.280 28.738 0.206 0.000 1.146 209 Q HN 0.160 nan 8.270 nan 0.000 0.475 210 A N 0.262 123.186 122.820 0.174 0.000 2.540 210 A HA 0.344 4.663 4.320 -0.002 0.000 0.239 210 A C -0.262 177.566 177.584 0.406 0.000 1.061 210 A CA 0.081 52.171 52.037 0.088 0.000 0.758 210 A CB 0.430 19.147 19.000 -0.471 0.000 0.991 210 A HN 0.160 nan 8.150 nan 0.000 0.502 211 V N 3.038 123.231 119.914 0.466 0.000 2.443 211 V HA 0.323 4.442 4.120 -0.002 0.000 0.293 211 V C 0.528 176.893 176.094 0.452 0.000 1.021 211 V CA -0.461 62.107 62.300 0.447 0.000 0.848 211 V CB 1.550 33.490 31.823 0.195 0.000 0.998 211 V HN 1.034 nan 8.190 nan 0.000 0.424 212 S N 3.933 119.833 115.700 0.332 0.000 2.572 212 S HA 0.475 4.944 4.470 -0.002 0.000 0.279 212 S C 0.440 175.030 174.600 -0.016 0.000 1.341 212 S CA 0.232 58.276 58.200 -0.260 0.000 1.043 212 S CB 0.709 63.456 63.200 -0.756 0.000 0.887 212 S HN 1.037 nan 8.310 nan 0.000 0.516 216 E N 0.628 120.786 120.200 -0.069 0.000 2.208 216 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 216 E C 1.803 178.249 176.600 -0.256 0.000 0.988 216 E CA 1.294 57.666 56.400 -0.047 0.000 0.828 216 E CB 0.100 29.847 29.700 0.077 0.000 0.763 216 E HN 0.556 nan 8.360 nan 0.000 0.478 217 E N 0.479 120.428 120.200 -0.419 0.000 2.051 217 E HA -0.113 4.236 4.350 -0.002 0.000 0.189 217 E C 1.877 178.138 176.600 -0.564 0.000 0.979 217 E CA 0.651 56.552 56.400 -0.832 0.000 0.803 217 E CB -0.012 29.354 29.700 -0.558 0.000 0.761 217 E HN 0.190 nan 8.360 nan 0.000 0.451 218 I N 1.212 121.458 120.570 -0.540 0.000 2.118 218 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 218 I C 2.569 178.443 176.117 -0.404 0.000 1.070 218 I CA 1.341 62.231 61.300 -0.684 0.000 1.327 218 I CB -0.399 37.205 38.000 -0.661 0.000 1.034 218 I HN 0.212 nan 8.210 nan 0.000 0.405 219 A N -0.208 122.457 122.820 -0.258 0.000 1.933 219 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 219 A C 2.282 179.822 177.584 -0.073 0.000 1.175 219 A CA 1.628 53.586 52.037 -0.131 0.000 0.628 219 A CB -1.036 17.950 19.000 -0.024 0.000 0.814 219 A HN 0.541 nan 8.150 nan 0.000 0.444 220 Y N 0.459 120.626 120.300 -0.222 0.000 2.114 220 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 220 Y C 2.011 177.870 175.900 -0.067 0.000 1.143 220 Y CA 2.032 60.040 58.100 -0.154 0.000 1.135 220 Y CB -0.297 37.956 38.460 -0.345 0.000 0.980 220 Y HN 0.217 nan 8.280 nan 0.000 0.499 221 L N -0.004 121.191 121.223 -0.046 0.000 2.093 221 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 221 L C 2.181 179.046 176.870 -0.009 0.000 1.085 221 L CA 1.249 56.092 54.840 0.005 0.000 0.755 221 L CB -0.674 41.439 42.059 0.090 0.000 0.904 221 L HN 0.271 nan 8.230 nan 0.000 0.435 222 N N 0.330 119.010 118.700 -0.033 0.000 2.084 222 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 222 N C 1.684 177.198 175.510 0.007 0.000 1.030 222 N CA 1.531 54.606 53.050 0.042 0.000 0.849 222 N CB -0.496 38.006 38.487 0.025 0.000 1.012 222 N HN 0.291 nan 8.380 nan 0.000 0.423 223 N N 0.968 119.632 118.700 -0.060 0.000 2.120 223 N HA -0.087 4.652 4.740 -0.002 0.000 0.188 223 N C 1.749 177.200 175.510 -0.099 0.000 1.024 223 N CA 0.851 53.850 53.050 -0.084 0.000 0.852 223 N CB 0.080 38.526 38.487 -0.068 0.000 1.003 223 N HN 0.154 nan 8.380 nan 0.000 0.424 224 R N -0.274 120.147 120.500 -0.131 0.000 2.075 224 R HA -0.027 4.312 4.340 -0.002 0.000 0.232 224 R C 1.992 178.374 176.300 0.137 0.000 1.126 224 R CA 1.308 57.401 56.100 -0.011 0.000 0.963 224 R CB -0.343 29.914 30.300 -0.072 0.000 0.858 224 R HN 0.309 nan 8.270 nan 0.000 0.435 225 A N 1.162 124.021 122.820 0.066 0.000 1.877 225 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 225 A C 2.171 179.766 177.584 0.018 0.000 1.186 225 A CA 1.478 53.565 52.037 0.083 0.000 0.620 225 A CB -0.640 18.412 19.000 0.087 0.000 0.822 225 A HN 0.383 nan 8.150 nan 0.000 0.443 226 R N -0.308 120.096 120.500 -0.160 0.000 2.094 226 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 226 R C 2.321 178.407 176.300 -0.358 0.000 1.137 226 R CA 1.849 57.584 56.100 -0.609 0.000 0.943 226 R CB -0.511 29.196 30.300 -0.989 0.000 0.850 226 R HN 0.448 nan 8.270 nan 0.000 0.433 227 A N 0.302 123.006 122.820 -0.193 0.000 1.865 227 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 227 A C 2.046 179.597 177.584 -0.055 0.000 1.191 227 A CA 1.478 53.454 52.037 -0.102 0.000 0.623 227 A CB -0.870 18.071 19.000 -0.098 0.000 0.826 227 A HN 0.423 nan 8.150 nan 0.000 0.444 228 F N -0.313 119.617 119.950 -0.034 0.000 2.269 228 F HA -0.089 4.437 4.527 -0.002 0.000 0.301 228 F C 2.493 178.286 175.800 -0.012 0.000 1.082 228 F CA 1.555 59.546 58.000 -0.015 0.000 1.360 228 F CB -0.069 38.916 39.000 -0.026 0.000 1.041 228 F HN 0.121 nan 8.300 nan 0.000 0.512 229 R N -1.708 118.870 120.500 0.129 0.000 2.280 229 R HA 0.019 4.358 4.340 -0.002 0.000 0.195 229 R C 0.278 176.592 176.300 0.023 0.000 0.935 229 R CA -0.094 56.047 56.100 0.069 0.000 1.033 229 R CB -0.378 29.956 30.300 0.058 0.000 0.964 229 R HN 0.213 nan 8.270 nan 0.000 0.489 230 H N -0.158 118.851 119.070 -0.101 0.000 3.001 230 H HA 0.018 4.573 4.556 -0.001 0.000 0.334 230 H C 1.183 176.497 175.328 -0.024 0.000 1.034 230 H CA 0.261 56.216 56.048 -0.155 0.000 1.420 230 H CB 1.133 30.699 29.762 -0.327 0.000 1.405 230 H HN 0.163 nan 8.280 nan 0.000 0.593 231 A N 4.167 126.972 122.820 -0.025 0.000 2.070 231 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 231 A C 0.699 178.438 177.584 0.258 0.000 1.159 231 A CA 1.075 53.168 52.037 0.094 0.000 0.656 231 A CB -0.129 18.871 19.000 -0.000 0.000 0.800 231 A HN 0.842 nan 8.150 nan 0.000 0.453 232 E N 0.592 121.129 120.200 0.562 0.000 2.001 232 E HA 0.249 4.598 4.350 -0.002 0.000 0.279 232 E C 1.016 177.824 176.600 0.348 0.000 1.045 232 E CA -0.041 56.602 56.400 0.406 0.000 0.833 232 E CB 1.169 31.112 29.700 0.404 0.000 1.077 232 E HN 0.333 nan 8.360 nan 0.000 0.397 233 V N 1.447 121.504 119.914 0.239 0.000 2.867 233 V HA -0.110 4.009 4.120 -0.002 0.000 0.260 233 V C 1.841 178.065 176.094 0.217 0.000 1.099 233 V CA 1.719 64.132 62.300 0.188 0.000 1.122 233 V CB -0.709 31.184 31.823 0.118 0.000 0.708 233 V HN 0.705 nan 8.190 nan 0.000 0.490 234 G N -0.204 108.761 108.800 0.274 0.000 2.503 234 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 234 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 234 G C 1.134 175.960 174.900 -0.123 0.000 1.131 234 G CA 1.140 46.313 45.100 0.123 0.000 0.756 234 G HN 0.670 nan 8.290 nan 0.000 0.572 235 W N 0.662 121.831 121.300 -0.219 0.000 2.355 235 W HA 0.109 4.768 4.660 -0.002 0.000 0.309 235 W C 2.840 179.133 176.519 -0.376 0.000 1.206 235 W CA 1.121 58.265 57.345 -0.334 0.000 1.284 235 W CB -0.669 28.569 29.460 -0.371 0.000 1.145 235 W HN 0.180 nan 8.180 nan 0.000 0.502 236 G N 0.096 108.855 108.800 -0.067 0.000 2.402 236 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 236 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 236 G C 1.480 176.143 174.900 -0.396 0.000 1.162 236 G CA 0.879 45.742 45.100 -0.394 0.000 0.777 236 G HN 0.175 nan 8.290 nan 0.000 0.539 237 L N 0.716 121.892 121.223 -0.078 0.000 2.131 237 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 237 L C 3.375 180.300 176.870 0.092 0.000 1.092 237 L CA 0.848 55.775 54.840 0.145 0.000 0.759 237 L CB -0.339 41.945 42.059 0.376 0.000 0.903 237 L HN 0.297 nan 8.230 nan 0.000 0.435 238 A N -0.170 122.406 122.820 -0.406 0.000 1.877 238 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 238 A C 2.321 179.600 177.584 -0.508 0.000 1.186 238 A CA 1.953 53.388 52.037 -1.003 0.000 0.620 238 A CB -0.842 17.311 19.000 -1.411 0.000 0.822 238 A HN 0.184 nan 8.150 nan 0.000 0.443 239 V N -1.333 118.263 119.914 -0.530 0.000 2.358 239 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 239 V C 2.270 178.227 176.094 -0.229 0.000 1.047 239 V CA 1.977 63.943 62.300 -0.557 0.000 1.035 239 V CB -0.973 30.478 31.823 -0.621 0.000 0.658 239 V HN 0.590 nan 8.190 nan 0.000 0.452 240 F N 0.294 120.062 119.950 -0.302 0.000 2.102 240 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 240 F C 2.355 178.203 175.800 0.079 0.000 1.105 240 F CA 1.890 59.900 58.000 0.016 0.000 1.239 240 F CB -0.640 38.377 39.000 0.028 0.000 0.991 240 F HN 0.257 nan 8.300 nan 0.000 0.474 241 Y N 0.364 120.711 120.300 0.078 0.000 2.070 241 Y HA -0.263 4.286 4.550 -0.002 0.000 0.280 241 Y C 2.330 178.239 175.900 0.015 0.000 1.148 241 Y CA 2.180 60.348 58.100 0.113 0.000 1.125 241 Y CB -0.986 37.689 38.460 0.358 0.000 0.975 241 Y HN 0.154 nan 8.280 nan 0.000 0.492 242 I N -0.107 120.387 120.570 -0.126 0.000 2.286 242 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 242 I C 2.205 178.230 176.117 -0.152 0.000 1.115 242 I CA 2.183 63.361 61.300 -0.203 0.000 1.392 242 I CB -0.687 37.230 38.000 -0.137 0.000 1.065 242 I HN 0.342 nan 8.210 nan 0.000 0.418 243 T N 0.425 114.912 114.554 -0.112 0.000 2.708 243 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 243 T C 1.821 176.463 174.700 -0.096 0.000 1.037 243 T CA 1.459 63.548 62.100 -0.019 0.000 1.146 243 T CB -0.224 68.691 68.868 0.079 0.000 0.865 243 T HN 0.356 nan 8.240 nan 0.000 0.435 244 E N 0.914 120.977 120.200 -0.230 0.000 2.110 244 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 244 E C 2.237 178.730 176.600 -0.177 0.000 0.988 244 E CA 0.614 56.882 56.400 -0.221 0.000 0.804 244 E CB -0.390 29.090 29.700 -0.367 0.000 0.745 244 E HN 0.433 nan 8.360 nan 0.000 0.458 245 L N 0.279 121.338 121.223 -0.273 0.000 2.109 245 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 245 L C 2.052 178.849 176.870 -0.123 0.000 1.086 245 L CA 0.878 55.565 54.840 -0.255 0.000 0.760 245 L CB 0.163 41.924 42.059 -0.496 0.000 0.910 245 L HN -0.092 nan 8.230 nan 0.000 0.437 246 V N -1.619 118.250 119.914 -0.076 0.000 2.949 246 V HA -0.065 4.054 4.120 -0.002 0.000 0.245 246 V C 2.357 178.470 176.094 0.031 0.000 1.086 246 V CA 0.798 63.105 62.300 0.011 0.000 1.097 246 V CB 0.766 32.637 31.823 0.080 0.000 0.762 246 V HN 0.208 nan 8.190 nan 0.000 0.470 247 V N 1.692 121.592 119.914 -0.023 0.000 2.282 247 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 247 V C 0.284 176.294 176.094 -0.141 0.000 1.057 247 V CA 2.887 65.093 62.300 -0.157 0.000 1.032 247 V CB -1.802 29.813 31.823 -0.347 0.000 0.645 247 V HN 0.518 nan 8.190 nan 0.000 0.447 248 P HA -0.120 nan 4.420 nan 0.000 0.218 248 P C 1.712 179.038 177.300 0.043 0.000 1.148 248 P CA 2.082 65.187 63.100 0.008 0.000 0.822 248 P CB -0.291 31.410 31.700 0.002 0.000 0.784 249 G N 0.338 109.153 108.800 0.025 0.000 2.414 249 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.215 249 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.215 249 G C 1.536 176.433 174.900 -0.004 0.000 1.188 249 G CA 0.510 45.611 45.100 0.000 0.000 0.783 249 G HN 0.201 nan 8.290 nan 0.000 0.537 250 N N 0.663 119.431 118.700 0.113 0.000 2.084 250 N HA -0.080 4.659 4.740 -0.002 0.000 0.190 250 N C 1.887 177.539 175.510 0.237 0.000 1.030 250 N CA 1.183 54.360 53.050 0.212 0.000 0.849 250 N CB -0.717 38.051 38.487 0.467 0.000 1.012 250 N HN 0.330 nan 8.380 nan 0.000 0.423 251 H N 0.928 120.080 119.070 0.136 0.000 2.422 251 H HA -0.052 4.503 4.556 -0.002 0.000 0.298 251 H C 1.977 177.375 175.328 0.116 0.000 1.098 251 H CA 1.262 57.435 56.048 0.208 0.000 1.315 251 H CB -0.114 29.799 29.762 0.252 0.000 1.382 251 H HN 0.480 nan 8.280 nan 0.000 0.523 252 E N 1.010 121.300 120.200 0.150 0.000 2.072 252 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 252 E C 1.548 178.161 176.600 0.022 0.000 0.985 252 E CA 1.059 57.510 56.400 0.084 0.000 0.801 252 E CB 0.163 29.875 29.700 0.020 0.000 0.750 252 E HN 0.461 nan 8.360 nan 0.000 0.452 253 K N 0.238 120.542 120.400 -0.159 0.000 2.103 253 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 253 K C 2.357 178.881 176.600 -0.127 0.000 1.052 253 K CA 0.795 56.901 56.287 -0.301 0.000 0.945 253 K CB -0.081 31.849 32.500 -0.949 0.000 0.722 253 K HN 0.210 nan 8.250 nan 0.000 0.443 254 L N 0.160 121.321 121.223 -0.104 0.000 2.046 254 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 254 L C 2.569 179.305 176.870 -0.225 0.000 1.077 254 L CA 1.342 56.022 54.840 -0.267 0.000 0.747 254 L CB -0.574 41.017 42.059 -0.780 0.000 0.896 254 L HN 0.152 nan 8.230 nan 0.000 0.432 255 Y N 1.001 121.193 120.300 -0.181 0.000 2.114 255 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 255 Y C 2.823 178.715 175.900 -0.013 0.000 1.165 255 Y CA 1.661 59.763 58.100 0.003 0.000 1.148 255 Y CB -0.006 38.502 38.460 0.079 0.000 0.972 255 Y HN 0.007 nan 8.280 nan 0.000 0.504 256 R N -0.156 120.291 120.500 -0.089 0.000 2.090 256 R HA -0.085 4.254 4.340 -0.002 0.000 0.228 256 R C 2.524 178.727 176.300 -0.162 0.000 1.110 256 R CA 0.872 56.869 56.100 -0.172 0.000 0.973 256 R CB -0.578 29.685 30.300 -0.062 0.000 0.869 256 R HN 0.434 nan 8.270 nan 0.000 0.440 257 A N 1.495 124.243 122.820 -0.120 0.000 1.908 257 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 257 A C 2.180 179.689 177.584 -0.124 0.000 1.181 257 A CA 1.189 53.157 52.037 -0.114 0.000 0.627 257 A CB -0.500 18.437 19.000 -0.105 0.000 0.818 257 A HN 0.172 nan 8.150 nan 0.000 0.445 258 L N -0.650 120.497 121.223 -0.127 0.000 2.093 258 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 258 L C 2.552 179.354 176.870 -0.114 0.000 1.085 258 L CA 0.816 55.609 54.840 -0.079 0.000 0.755 258 L CB -0.451 41.617 42.059 0.014 0.000 0.904 258 L HN 0.389 nan 8.230 nan 0.000 0.435 259 L N -0.812 120.281 121.223 -0.217 0.000 2.012 259 L HA -0.273 4.066 4.340 -0.002 0.000 0.210 259 L C 2.688 179.483 176.870 -0.126 0.000 1.073 259 L CA 1.432 56.148 54.840 -0.207 0.000 0.748 259 L CB -0.658 41.210 42.059 -0.319 0.000 0.891 259 L HN 0.364 nan 8.230 nan 0.000 0.431 260 Q N -0.284 119.443 119.800 -0.121 0.000 2.152 260 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 260 Q C 2.205 178.162 176.000 -0.072 0.000 0.985 260 Q CA 1.718 57.468 55.803 -0.088 0.000 0.863 260 Q CB -0.232 28.453 28.738 -0.090 0.000 0.904 260 Q HN 0.583 nan 8.270 nan 0.000 0.422 261 A N -0.498 122.279 122.820 -0.072 0.000 2.206 261 A HA 0.197 4.516 4.320 -0.002 0.000 0.211 261 A C 1.495 179.057 177.584 -0.036 0.000 1.158 261 A CA 1.055 53.061 52.037 -0.051 0.000 0.761 261 A CB -0.101 18.872 19.000 -0.044 0.000 0.801 261 A HN 0.503 nan 8.150 nan 0.000 0.473 262 G N -1.739 107.037 108.800 -0.041 0.000 2.163 262 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 262 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.213 262 G C 0.048 174.937 174.900 -0.019 0.000 0.991 262 G CA 0.010 45.093 45.100 -0.028 0.000 0.653 262 G HN 0.352 nan 8.290 nan 0.000 0.518 263 L N 2.110 123.321 121.223 -0.019 0.000 2.417 263 L HA 0.509 4.848 4.340 -0.002 0.000 0.268 263 L C 1.552 178.418 176.870 -0.007 0.000 1.158 263 L CA 0.101 54.942 54.840 0.002 0.000 0.819 263 L CB 1.174 43.250 42.059 0.029 0.000 1.112 263 L HN 0.464 nan 8.230 nan 0.000 0.458 264 S N 0.993 116.704 115.700 0.018 0.000 2.624 264 S HA 0.115 4.584 4.470 -0.002 0.000 0.263 264 S C 0.760 175.393 174.600 0.055 0.000 1.287 264 S CA -0.635 57.580 58.200 0.025 0.000 0.990 264 S CB 1.302 64.523 63.200 0.035 0.000 0.950 264 S HN 0.618 nan 8.310 nan 0.000 0.561 265 E N 0.686 120.932 120.200 0.076 0.000 2.077 265 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 265 E C 1.479 178.195 176.600 0.193 0.000 0.989 265 E CA 1.651 58.154 56.400 0.173 0.000 0.800 265 E CB -0.356 29.449 29.700 0.175 0.000 0.746 265 E HN 0.874 nan 8.360 nan 0.000 0.452 266 D N 0.040 120.513 120.400 0.121 0.000 2.117 266 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 266 D C 1.736 178.106 176.300 0.118 0.000 0.987 266 D CA 1.115 55.178 54.000 0.105 0.000 0.829 266 D CB 0.099 40.942 40.800 0.071 0.000 0.961 266 D HN 0.153 nan 8.370 nan 0.000 0.460 267 Q N -0.475 119.391 119.800 0.109 0.000 2.167 267 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 267 Q C 1.628 177.727 176.000 0.165 0.000 0.970 267 Q CA 1.276 57.144 55.803 0.109 0.000 0.855 267 Q CB -0.012 28.773 28.738 0.078 0.000 0.911 267 Q HN 0.315 nan 8.270 nan 0.000 0.438 268 A N 0.463 123.417 122.820 0.224 0.000 2.337 268 A HA -0.016 4.303 4.320 -0.002 0.000 0.227 268 A C 1.515 179.351 177.584 0.420 0.000 1.259 268 A CA -0.034 52.218 52.037 0.359 0.000 0.870 268 A CB -0.171 19.035 19.000 0.344 0.000 0.927 268 A HN 0.348 nan 8.150 nan 0.000 0.497 269 E N -0.627 119.732 120.200 0.266 0.000 2.147 269 E HA -0.304 4.045 4.350 -0.002 0.000 0.199 269 E C 1.508 178.158 176.600 0.083 0.000 1.005 269 E CA 1.815 58.301 56.400 0.144 0.000 0.810 269 E CB -0.343 29.415 29.700 0.097 0.000 0.736 269 E HN 0.749 nan 8.360 nan 0.000 0.460 270 Y N -0.065 120.245 120.300 0.017 0.000 2.096 270 Y HA -0.343 4.206 4.550 -0.002 0.000 0.278 270 Y C 1.631 177.539 175.900 0.013 0.000 1.192 270 Y CA 2.365 60.422 58.100 -0.073 0.000 1.143 270 Y CB -0.539 37.811 38.460 -0.183 0.000 0.963 270 Y HN 0.185 nan 8.280 nan 0.000 0.505 271 Y N -0.308 120.052 120.300 0.100 0.000 2.420 271 Y HA -0.058 4.491 4.550 -0.002 0.000 0.292 271 Y C 2.599 178.483 175.900 -0.026 0.000 1.119 271 Y CA 1.079 59.208 58.100 0.048 0.000 1.229 271 Y CB -0.168 38.403 38.460 0.185 0.000 1.026 271 Y HN 0.014 nan 8.280 nan 0.000 0.554 272 K N 0.706 121.050 120.400 -0.094 0.000 2.057 272 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 272 K C 2.003 178.456 176.600 -0.245 0.000 1.050 272 K CA 1.681 57.698 56.287 -0.450 0.000 0.935 272 K CB -0.277 31.801 32.500 -0.703 0.000 0.715 272 K HN 0.320 nan 8.250 nan 0.000 0.439 273 V N -1.421 118.348 119.914 -0.242 0.000 2.720 273 V HA -0.185 3.934 4.120 -0.002 0.000 0.256 273 V C 1.494 177.370 176.094 -0.364 0.000 1.082 273 V CA 1.685 63.794 62.300 -0.319 0.000 1.101 273 V CB -0.909 30.662 31.823 -0.421 0.000 0.693 273 V HN 0.292 nan 8.190 nan 0.000 0.479 274 H N 0.468 119.427 119.070 -0.185 0.000 2.448 274 H HA 0.259 4.814 4.556 -0.002 0.000 0.292 274 H C 2.144 177.426 175.328 -0.077 0.000 1.035 274 H CA 1.612 57.580 56.048 -0.134 0.000 1.349 274 H CB -0.250 29.397 29.762 -0.192 0.000 1.425 274 H HN 0.410 nan 8.280 nan 0.000 0.539 275 I N 0.172 120.770 120.570 0.047 0.000 2.300 275 I HA -0.321 3.848 4.170 -0.002 0.000 0.252 275 I C 1.784 177.889 176.117 -0.019 0.000 1.119 275 I CA 1.448 62.753 61.300 0.007 0.000 1.384 275 I CB -0.205 37.776 38.000 -0.031 0.000 1.062 275 I HN 0.224 nan 8.210 nan 0.000 0.426 276 S N 1.164 116.836 115.700 -0.047 0.000 2.438 276 S HA 0.034 4.503 4.470 -0.002 0.000 0.220 276 S C 1.776 176.358 174.600 -0.030 0.000 1.045 276 S CA 0.592 58.764 58.200 -0.047 0.000 0.940 276 S CB -0.494 62.663 63.200 -0.072 0.000 0.863 276 S HN 0.398 nan 8.310 nan 0.000 0.539 277 L N 1.126 122.321 121.223 -0.047 0.000 2.240 277 L HA 0.331 4.670 4.340 -0.002 0.000 0.211 277 L C 2.052 178.937 176.870 0.025 0.000 1.106 277 L CA 0.897 55.727 54.840 -0.016 0.000 0.793 277 L CB -1.130 40.908 42.059 -0.036 0.000 0.927 277 L HN 0.214 nan 8.230 nan 0.000 0.446 278 V N 0.062 119.995 119.914 0.032 0.000 2.446 278 V HA 0.195 4.314 4.120 -0.002 0.000 0.244 278 V C -0.969 175.154 176.094 0.048 0.000 1.039 278 V CA 0.247 62.586 62.300 0.064 0.000 1.045 278 V CB -0.856 31.021 31.823 0.089 0.000 0.681 278 V HN 0.414 nan 8.190 nan 0.000 0.459 284 R N 0.888 121.506 120.500 0.197 0.000 2.115 284 R HA -0.066 4.273 4.340 -0.002 0.000 0.226 284 R C 1.174 177.609 176.300 0.225 0.000 1.100 284 R CA 1.981 58.194 56.100 0.189 0.000 0.980 284 R CB -0.096 30.295 30.300 0.152 0.000 0.875 284 R HN 0.640 nan 8.270 nan 0.000 0.445 285 E N 0.155 120.525 120.200 0.284 0.000 2.268 285 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 285 E C 1.448 178.253 176.600 0.340 0.000 0.995 285 E CA 0.501 57.102 56.400 0.335 0.000 0.836 285 E CB -0.144 29.846 29.700 0.483 0.000 0.763 285 E HN 0.468 nan 8.360 nan 0.000 0.491 286 W N 1.719 123.132 121.300 0.188 0.000 2.350 286 W HA -0.234 4.425 4.660 -0.001 0.000 0.289 286 W C 1.353 177.917 176.519 0.076 0.000 1.215 286 W CA 1.049 58.491 57.345 0.163 0.000 1.236 286 W CB 0.101 29.653 29.460 0.154 0.000 1.130 286 W HN 0.095 nan 8.180 nan 0.000 0.541 287 Q N 0.629 120.402 119.800 -0.046 0.000 2.226 287 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 287 Q C 2.167 177.997 176.000 -0.284 0.000 0.975 287 Q CA 1.049 56.734 55.803 -0.198 0.000 0.866 287 Q CB -0.803 27.904 28.738 -0.052 0.000 0.915 287 Q HN 0.319 nan 8.270 nan 0.000 0.440 288 L N -0.170 120.941 121.223 -0.187 0.000 2.079 288 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 288 L C 2.122 178.760 176.870 -0.386 0.000 1.081 288 L CA 1.467 56.185 54.840 -0.203 0.000 0.752 288 L CB -0.695 41.330 42.059 -0.056 0.000 0.896 288 L HN 0.196 nan 8.230 nan 0.000 0.433 289 I N -1.545 118.719 120.570 -0.511 0.000 2.339 289 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 289 I C 2.515 178.032 176.117 -0.999 0.000 1.096 289 I CA 0.874 61.726 61.300 -0.746 0.000 1.408 289 I CB -0.479 37.056 38.000 -0.776 0.000 1.092 289 I HN 0.139 nan 8.210 nan 0.000 0.423 290 A N 0.755 122.895 122.820 -1.133 0.000 1.933 290 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 290 A C 2.425 179.681 177.584 -0.547 0.000 1.175 290 A CA 1.366 52.903 52.037 -0.834 0.000 0.628 290 A CB -0.576 18.036 19.000 -0.647 0.000 0.814 290 A HN 0.232 nan 8.150 nan 0.000 0.444 291 R N -0.345 119.856 120.500 -0.499 0.000 2.127 291 R HA -0.069 4.270 4.340 -0.002 0.000 0.238 291 R C 1.912 177.928 176.300 -0.473 0.000 1.134 291 R CA 1.580 57.445 56.100 -0.391 0.000 0.975 291 R CB -0.191 29.912 30.300 -0.329 0.000 0.865 291 R HN 0.565 nan 8.270 nan 0.000 0.447 292 R N -0.681 119.376 120.500 -0.737 0.000 2.290 292 R HA 0.193 4.532 4.340 -0.002 0.000 0.197 292 R C 2.177 177.999 176.300 -0.797 0.000 0.913 292 R CA -0.053 55.484 56.100 -0.938 0.000 1.040 292 R CB 0.127 29.380 30.300 -1.745 0.000 0.992 292 R HN 0.168 nan 8.270 nan 0.000 0.500 293 I N 1.820 121.962 120.570 -0.714 0.000 2.236 293 I HA -0.238 3.931 4.170 -0.002 0.000 0.249 293 I C -0.851 175.059 176.117 -0.345 0.000 1.102 293 I CA 1.490 62.429 61.300 -0.601 0.000 1.365 293 I CB -0.834 36.764 38.000 -0.669 0.000 1.051 293 I HN 0.048 nan 8.210 nan 0.000 0.420 294 P HA -0.116 nan 4.420 nan 0.000 0.225 294 P C 0.172 177.406 177.300 -0.111 0.000 1.148 294 P CA 1.063 64.067 63.100 -0.159 0.000 0.779 294 P CB -0.216 31.399 31.700 -0.142 0.000 0.780 295 D N -0.242 120.094 120.400 -0.107 0.000 2.339 295 D HA -0.002 4.637 4.640 -0.002 0.000 0.241 295 D C 1.233 177.543 176.300 0.016 0.000 1.183 295 D CA -0.254 53.724 54.000 -0.036 0.000 0.859 295 D CB 0.995 41.775 40.800 -0.032 0.000 1.067 295 D HN -0.251 nan 8.370 nan 0.000 0.484 296 V N 4.389 124.302 119.914 -0.002 0.000 2.392 296 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 296 V C 2.115 178.207 176.094 -0.004 0.000 1.059 296 V CA 2.566 64.864 62.300 -0.002 0.000 1.051 296 V CB -0.321 31.499 31.823 -0.005 0.000 0.658 296 V HN 0.751 nan 8.190 nan 0.000 0.455 297 Q N -0.989 118.821 119.800 0.016 0.000 2.079 297 Q HA -0.245 4.094 4.340 -0.002 0.000 0.200 297 Q C 2.136 178.138 176.000 0.005 0.000 0.974 297 Q CA 2.408 58.219 55.803 0.014 0.000 0.840 297 Q CB -0.402 28.360 28.738 0.040 0.000 0.898 297 Q HN 0.756 nan 8.270 nan 0.000 0.430 298 F N 1.116 121.015 119.950 -0.086 0.000 2.113 298 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 298 F C 2.112 177.856 175.800 -0.094 0.000 1.103 298 F CA 1.740 59.678 58.000 -0.103 0.000 1.248 298 F CB -0.266 38.643 39.000 -0.152 0.000 0.999 298 F HN 0.107 nan 8.300 nan 0.000 0.475 299 Q N 0.298 119.944 119.800 -0.255 0.000 2.096 299 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 299 Q C 1.969 177.854 176.000 -0.192 0.000 0.982 299 Q CA 1.679 57.337 55.803 -0.242 0.000 0.850 299 Q CB -0.422 28.304 28.738 -0.021 0.000 0.901 299 Q HN 0.473 nan 8.270 nan 0.000 0.422 300 N N 0.498 119.094 118.700 -0.174 0.000 2.084 300 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 300 N C 1.664 176.948 175.510 -0.376 0.000 1.030 300 N CA 1.418 54.353 53.050 -0.192 0.000 0.849 300 N CB -0.389 38.026 38.487 -0.121 0.000 1.012 300 N HN 0.239 nan 8.380 nan 0.000 0.423 301 A N 0.621 123.149 122.820 -0.486 0.000 1.877 301 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 301 A C 2.189 179.148 177.584 -1.041 0.000 1.186 301 A CA 1.032 52.500 52.037 -0.947 0.000 0.620 301 A CB -1.089 17.471 19.000 -0.733 0.000 0.822 301 A HN 0.282 nan 8.150 nan 0.000 0.443 302 F N 0.498 119.911 119.950 -0.896 0.000 2.069 302 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 302 F C 2.044 177.537 175.800 -0.511 0.000 1.113 302 F CA 2.072 59.643 58.000 -0.716 0.000 1.214 302 F CB -0.249 38.259 39.000 -0.819 0.000 0.978 302 F HN 0.148 nan 8.300 nan 0.000 0.474 303 L N -0.699 120.455 121.223 -0.115 0.000 2.046 303 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 303 L C 2.343 179.063 176.870 -0.251 0.000 1.077 303 L CA 1.797 56.568 54.840 -0.116 0.000 0.747 303 L CB -1.119 40.911 42.059 -0.049 0.000 0.896 303 L HN 0.168 nan 8.230 nan 0.000 0.432 304 T N -1.467 112.852 114.554 -0.392 0.000 2.708 304 T HA -0.212 4.137 4.350 -0.002 0.000 0.266 304 T C 2.158 176.592 174.700 -0.445 0.000 1.037 304 T CA 1.710 63.569 62.100 -0.400 0.000 1.146 304 T CB -0.181 68.383 68.868 -0.507 0.000 0.865 304 T HN 0.269 nan 8.240 nan 0.000 0.435 305 S N 0.730 115.968 115.700 -0.769 0.000 2.368 305 S HA -0.081 4.388 4.470 -0.002 0.000 0.225 305 S C 1.999 176.424 174.600 -0.292 0.000 1.030 305 S CA 0.860 58.798 58.200 -0.437 0.000 0.999 305 S CB -0.494 62.392 63.200 -0.523 0.000 0.844 305 S HN 0.286 nan 8.310 nan 0.000 0.459 306 L N 1.606 122.573 121.223 -0.426 0.000 2.012 306 L HA -0.018 4.321 4.340 -0.002 0.000 0.210 306 L C 2.448 179.191 176.870 -0.212 0.000 1.073 306 L CA 2.157 56.752 54.840 -0.408 0.000 0.748 306 L CB -1.197 40.641 42.059 -0.369 0.000 0.891 306 L HN 0.249 nan 8.230 nan 0.000 0.431 307 S N -0.975 114.692 115.700 -0.055 0.000 2.368 307 S HA -0.255 4.214 4.470 -0.002 0.000 0.225 307 S C 1.836 176.500 174.600 0.107 0.000 1.030 307 S CA 1.400 59.657 58.200 0.095 0.000 0.999 307 S CB -0.320 62.915 63.200 0.058 0.000 0.844 307 S HN 0.589 nan 8.310 nan 0.000 0.459 308 Q N 1.184 121.022 119.800 0.064 0.000 2.079 308 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 308 Q C 1.835 177.897 176.000 0.102 0.000 0.974 308 Q CA 2.092 57.962 55.803 0.112 0.000 0.840 308 Q CB -0.651 28.187 28.738 0.166 0.000 0.898 308 Q HN 0.725 nan 8.270 nan 0.000 0.430 309 H N -0.766 118.272 119.070 -0.053 0.000 2.319 309 H HA -0.155 4.400 4.556 -0.002 0.000 0.297 309 H C 1.271 176.627 175.328 0.045 0.000 1.097 309 H CA 2.304 58.298 56.048 -0.089 0.000 1.285 309 H CB -0.428 29.162 29.762 -0.287 0.000 1.368 309 H HN 0.331 nan 8.280 nan 0.000 0.495 310 F N 0.590 120.554 119.950 0.024 0.000 2.171 310 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 310 F C 2.710 178.494 175.800 -0.027 0.000 1.090 310 F CA 1.304 59.285 58.000 -0.031 0.000 1.293 310 F CB -0.564 38.453 39.000 0.028 0.000 1.013 310 F HN 0.136 nan 8.300 nan 0.000 0.486 311 R N -0.259 120.361 120.500 0.200 0.000 2.073 311 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 311 R C 2.193 178.571 176.300 0.130 0.000 1.134 311 R CA 1.618 57.803 56.100 0.141 0.000 0.952 311 R CB -0.777 29.598 30.300 0.126 0.000 0.850 311 R HN 0.143 nan 8.270 nan 0.000 0.433 312 V N 0.955 120.942 119.914 0.122 0.000 2.358 312 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 312 V C 2.257 178.501 176.094 0.251 0.000 1.047 312 V CA 1.861 64.258 62.300 0.162 0.000 1.035 312 V CB -0.492 31.409 31.823 0.130 0.000 0.658 312 V HN 0.402 nan 8.190 nan 0.000 0.452 313 E N 0.450 120.760 120.200 0.183 0.000 2.077 313 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 313 E C 2.449 179.101 176.600 0.087 0.000 0.989 313 E CA 1.334 57.833 56.400 0.165 0.000 0.800 313 E CB -0.091 29.564 29.700 -0.075 0.000 0.746 313 E HN 0.501 nan 8.360 nan 0.000 0.452 314 R N 0.109 120.659 120.500 0.082 0.000 2.073 314 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 314 R C 2.224 178.629 176.300 0.175 0.000 1.134 314 R CA 1.411 57.571 56.100 0.100 0.000 0.952 314 R CB -0.317 30.039 30.300 0.092 0.000 0.850 314 R HN 0.192 nan 8.270 nan 0.000 0.433 315 A N 0.144 123.068 122.820 0.173 0.000 1.933 315 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 315 A C 2.002 179.718 177.584 0.219 0.000 1.175 315 A CA 1.218 53.356 52.037 0.170 0.000 0.628 315 A CB -0.827 18.256 19.000 0.138 0.000 0.814 315 A HN 0.604 nan 8.150 nan 0.000 0.444 316 Y N -0.639 119.714 120.300 0.089 0.000 2.133 316 Y HA -0.213 4.336 4.550 -0.002 0.000 0.287 316 Y C 2.145 178.063 175.900 0.030 0.000 1.134 316 Y CA 1.390 59.511 58.100 0.035 0.000 1.133 316 Y CB -1.057 37.411 38.460 0.013 0.000 0.987 316 Y HN 0.378 nan 8.280 nan 0.000 0.502 317 Y N 1.045 121.182 120.300 -0.272 0.000 2.165 317 Y HA -0.230 4.319 4.550 -0.002 0.000 0.286 317 Y C 2.411 178.181 175.900 -0.217 0.000 1.155 317 Y CA 1.687 59.500 58.100 -0.479 0.000 1.164 317 Y CB -0.957 37.091 38.460 -0.687 0.000 0.978 317 Y HN 0.168 nan 8.280 nan 0.000 0.513 318 D N -0.506 120.047 120.400 0.255 0.000 2.116 318 D HA -0.205 4.434 4.640 -0.002 0.000 0.193 318 D C 2.279 178.700 176.300 0.201 0.000 0.998 318 D CA 1.624 55.831 54.000 0.345 0.000 0.836 318 D CB -0.569 40.389 40.800 0.264 0.000 0.951 318 D HN 0.330 nan 8.370 nan 0.000 0.449 319 A N 0.343 123.225 122.820 0.104 0.000 1.930 319 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 319 A C 2.379 179.946 177.584 -0.030 0.000 1.175 319 A CA 0.727 52.788 52.037 0.040 0.000 0.627 319 A CB -0.613 18.413 19.000 0.043 0.000 0.815 319 A HN 0.198 nan 8.150 nan 0.000 0.443 320 I N -1.823 118.668 120.570 -0.131 0.000 2.226 320 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 320 I C 2.524 178.666 176.117 0.043 0.000 1.100 320 I CA 1.482 62.654 61.300 -0.213 0.000 1.374 320 I CB -0.349 37.372 38.000 -0.464 0.000 1.057 320 I HN 0.718 nan 8.210 nan 0.000 0.413 321 W N 2.248 123.484 121.300 -0.106 0.000 2.358 321 W HA -0.245 4.414 4.660 -0.002 0.000 0.303 321 W C 2.412 178.908 176.519 -0.038 0.000 1.208 321 W CA 1.579 58.908 57.345 -0.027 0.000 1.274 321 W CB 0.019 29.553 29.460 0.122 0.000 1.138 321 W HN 0.210 nan 8.180 nan 0.000 0.515 322 E N 0.865 121.037 120.200 -0.047 0.000 2.058 322 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 322 E C 1.208 177.711 176.600 -0.161 0.000 0.997 322 E CA 1.254 57.550 56.400 -0.173 0.000 0.801 322 E CB -0.390 29.273 29.700 -0.063 0.000 0.746 322 E HN 0.271 nan 8.360 nan 0.000 0.450 326 S N -0.125 115.460 115.700 -0.193 0.000 2.527 326 S HA 0.129 4.598 4.470 -0.002 0.000 0.222 326 S C 0.919 175.475 174.600 -0.074 0.000 0.985 326 S CA 0.319 58.449 58.200 -0.118 0.000 0.921 326 S CB -0.165 62.982 63.200 -0.088 0.000 0.772 326 S HN 0.250 nan 8.310 nan 0.000 0.529 327 V N 0.000 119.877 119.914 -0.062 0.000 2.409 327 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 327 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 327 V CB 0.000 31.825 31.823 0.003 0.000 1.184 327 V HN 0.000 nan 8.190 nan 0.000 0.556