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 1odo_1_A DATA FIRST_RESID 7 DATA SEQUENCE ALVLDPTGAD HHTEHRTLRE GGPATWVDVL GVQAWSVSDP VLLKQLLTSS DATA SEQUENCE DVSKDARAHW PAFGEVVGTW PLALWVAVEN MFTAYGPNHR KLRRLVAPAF DATA SEQUENCE SARRVDAMRP AVEAMVTGLV DRLAELPAGE PVDLRQELAY PLPIAVIGHL DATA SEQUENCE MGVPQDRRDG FRALVDGVFD TTLDQAEAQA NTARLYEVLD QLIAAKRATP DATA SEQUENCE GDDMTSLLIA ARDDXXXXXR LSPEELRDTL LLMISAGYET TVNVIDQAVH DATA SEQUENCE TLLTRPDQLA LVRKGEVTWA DVVEETLRHE PAVKHLPLRY AVTDIALPDG DATA SEQUENCE RTIARGEPIL ASYAAANRHP DWHEDADTFD ATRTVKEHLA FGHGVHFCLG DATA SEQUENCE APLARMEVTL ALESLFGRFP DLRLADPAEE LPPVPSLISN GHQRLPVLLH DATA SEQUENCE A 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.555 177.584 -0.049 0.000 1.274 7 A CA 0.000 52.040 52.037 0.006 0.000 0.836 7 A CB 0.000 18.877 19.000 -0.206 0.000 0.831 8 L N 2.337 123.520 121.223 -0.066 0.000 2.313 8 L HA 0.568 4.951 4.340 0.072 0.000 0.282 8 L C -0.335 176.479 176.870 -0.093 0.000 1.092 8 L CA 0.090 54.898 54.840 -0.053 0.000 0.831 8 L CB 0.937 42.978 42.059 -0.030 0.000 1.159 8 L HN 0.513 nan 8.230 nan 0.000 0.442 9 V N 7.145 127.017 119.914 -0.070 0.000 2.427 9 V HA 0.165 4.328 4.120 0.072 0.000 0.268 9 V C 0.550 176.601 176.094 -0.072 0.000 1.046 9 V CA -0.474 61.779 62.300 -0.078 0.000 0.970 9 V CB 0.492 32.284 31.823 -0.052 0.000 1.001 9 V HN 0.584 nan 8.190 nan 0.000 0.476 10 L N 3.882 125.045 121.223 -0.100 0.000 2.367 10 L HA 0.266 4.650 4.340 0.072 0.000 0.275 10 L C 0.600 177.430 176.870 -0.067 0.000 1.129 10 L CA -0.377 54.403 54.840 -0.101 0.000 0.839 10 L CB 0.462 42.408 42.059 -0.188 0.000 1.133 10 L HN 0.583 nan 8.230 nan 0.000 0.453 11 D N 5.390 125.764 120.400 -0.043 0.000 2.389 11 D HA 0.041 4.724 4.640 0.072 0.000 0.263 11 D C -1.605 174.677 176.300 -0.029 0.000 1.255 11 D CA -1.499 52.484 54.000 -0.028 0.000 0.914 11 D CB 1.243 42.032 40.800 -0.017 0.000 1.116 11 D HN 0.222 nan 8.370 nan 0.000 0.502 12 P HA -0.088 nan 4.420 nan 0.000 0.222 12 P C 1.017 178.305 177.300 -0.020 0.000 1.147 12 P CA 1.129 64.212 63.100 -0.029 0.000 0.790 12 P CB 0.108 31.794 31.700 -0.023 0.000 0.780 13 T N -5.465 109.080 114.554 -0.016 0.000 3.100 13 T HA 0.232 4.625 4.350 0.072 0.000 0.253 13 T C 1.514 176.202 174.700 -0.020 0.000 1.118 13 T CA 0.396 62.488 62.100 -0.013 0.000 1.058 13 T CB -1.152 67.710 68.868 -0.010 0.000 0.953 13 T HN 0.185 nan 8.240 nan 0.000 0.515 14 G N 1.248 110.036 108.800 -0.020 0.000 2.341 14 G HA2 -0.182 3.821 3.960 0.072 0.000 0.292 14 G HA3 -0.182 3.821 3.960 0.072 0.000 0.292 14 G C 1.036 175.913 174.900 -0.038 0.000 1.021 14 G CA 0.239 45.321 45.100 -0.029 0.000 0.905 14 G HN 1.062 nan 8.290 nan 0.000 0.508 15 A N -0.788 122.018 122.820 -0.023 0.000 2.019 15 A HA 0.252 4.615 4.320 0.072 0.000 0.219 15 A C 1.431 179.006 177.584 -0.015 0.000 1.164 15 A CA 1.966 53.991 52.037 -0.020 0.000 0.644 15 A CB 0.146 19.139 19.000 -0.012 0.000 0.805 15 A HN 0.737 nan 8.150 nan 0.000 0.449 16 D N -2.063 118.327 120.400 -0.016 0.000 2.668 16 D HA 0.075 4.759 4.640 0.072 0.000 0.247 16 D C 0.776 177.021 176.300 -0.092 0.000 1.268 16 D CA -0.339 53.637 54.000 -0.040 0.000 0.842 16 D CB -0.146 40.634 40.800 -0.033 0.000 1.399 16 D HN 0.448 nan 8.370 nan 0.000 0.530 17 H N 1.141 120.027 119.070 -0.306 0.000 2.456 17 H HA -0.086 4.514 4.556 0.074 0.000 0.296 17 H C 0.682 175.579 175.328 -0.718 0.000 1.079 17 H CA 1.156 56.944 56.048 -0.435 0.000 1.322 17 H CB -0.042 29.473 29.762 -0.412 0.000 1.388 17 H HN 0.360 nan 8.280 nan 0.000 0.538 18 H N 0.952 119.460 119.070 -0.937 0.000 2.357 18 H HA -0.037 4.563 4.556 0.072 0.000 0.301 18 H C 1.992 177.108 175.328 -0.352 0.000 1.082 18 H CA 1.973 57.592 56.048 -0.715 0.000 1.342 18 H CB -0.447 29.049 29.762 -0.443 0.000 1.389 18 H HN 0.407 nan 8.280 nan 0.000 0.511 19 T N 0.610 115.100 114.554 -0.107 0.000 2.821 19 T HA -0.126 4.267 4.350 0.072 0.000 0.267 19 T C 1.917 176.598 174.700 -0.031 0.000 1.046 19 T CA 1.276 63.353 62.100 -0.039 0.000 1.139 19 T CB 0.060 68.914 68.868 -0.023 0.000 0.871 19 T HN 0.481 nan 8.240 nan 0.000 0.454 20 E N 0.176 120.329 120.200 -0.078 0.000 2.085 20 E HA -0.249 4.144 4.350 0.072 0.000 0.194 20 E C 1.987 178.648 176.600 0.101 0.000 0.994 20 E CA 1.167 57.568 56.400 0.001 0.000 0.801 20 E CB -0.033 29.676 29.700 0.015 0.000 0.743 20 E HN 0.543 nan 8.360 nan 0.000 0.453 21 H N 0.602 119.710 119.070 0.062 0.000 2.319 21 H HA -0.093 4.505 4.556 0.071 0.000 0.299 21 H C 2.285 177.645 175.328 0.052 0.000 1.092 21 H CA 1.699 57.786 56.048 0.065 0.000 1.302 21 H CB -0.338 29.453 29.762 0.047 0.000 1.373 21 H HN 0.221 nan 8.280 nan 0.000 0.497 22 R N -0.249 120.349 120.500 0.163 0.000 2.081 22 R HA -0.078 4.305 4.340 0.072 0.000 0.235 22 R C 2.371 178.715 176.300 0.073 0.000 1.131 22 R CA 1.718 57.873 56.100 0.090 0.000 0.960 22 R CB -0.501 29.832 30.300 0.055 0.000 0.856 22 R HN 0.250 nan 8.270 nan 0.000 0.436 23 T N 1.848 116.444 114.554 0.069 0.000 2.746 23 T HA -0.098 4.295 4.350 0.072 0.000 0.267 23 T C 1.945 176.689 174.700 0.073 0.000 1.039 23 T CA 1.094 63.228 62.100 0.057 0.000 1.142 23 T CB -0.154 68.740 68.868 0.043 0.000 0.866 23 T HN 0.115 nan 8.240 nan 0.000 0.444 24 L N 0.269 121.553 121.223 0.101 0.000 2.027 24 L HA -0.022 4.362 4.340 0.072 0.000 0.206 24 L C 2.888 179.824 176.870 0.110 0.000 1.074 24 L CA 1.281 56.189 54.840 0.114 0.000 0.745 24 L CB -0.400 41.754 42.059 0.159 0.000 0.898 24 L HN 0.105 nan 8.230 nan 0.000 0.433 25 R N -0.139 120.424 120.500 0.105 0.000 2.237 25 R HA -0.181 4.202 4.340 0.072 0.000 0.219 25 R C 1.961 178.295 176.300 0.056 0.000 1.080 25 R CA 0.768 56.914 56.100 0.078 0.000 0.995 25 R CB -0.192 30.128 30.300 0.034 0.000 0.875 25 R HN 0.452 nan 8.270 nan 0.000 0.462 26 E N 0.294 120.528 120.200 0.057 0.000 2.268 26 E HA -0.111 4.283 4.350 0.072 0.000 0.195 26 E C 1.491 178.126 176.600 0.059 0.000 0.995 26 E CA 0.923 57.351 56.400 0.047 0.000 0.836 26 E CB 0.018 29.744 29.700 0.044 0.000 0.763 26 E HN 0.383 nan 8.360 nan 0.000 0.491 27 G N -0.018 108.829 108.800 0.079 0.000 3.088 27 G HA2 0.342 4.345 3.960 0.072 0.000 0.212 27 G HA3 0.342 4.345 3.960 0.072 0.000 0.212 27 G C 0.628 175.592 174.900 0.106 0.000 1.173 27 G CA 0.259 45.416 45.100 0.096 0.000 0.779 27 G HN 0.555 nan 8.290 nan 0.000 0.540 28 G N 0.453 109.309 108.800 0.094 0.000 2.545 28 G HA2 -0.169 3.834 3.960 0.072 0.000 0.216 28 G HA3 -0.169 3.834 3.960 0.072 0.000 0.216 28 G C -0.972 174.003 174.900 0.125 0.000 1.314 28 G CA -0.054 45.105 45.100 0.098 0.000 0.906 28 G HN 0.088 nan 8.290 nan 0.000 0.563 29 P HA 0.226 nan 4.420 nan 0.000 0.218 29 P C 0.679 178.040 177.300 0.102 0.000 1.148 29 P CA 2.642 65.800 63.100 0.097 0.000 0.822 29 P CB 0.050 31.768 31.700 0.030 0.000 0.784 30 A N -1.461 121.439 122.820 0.133 0.000 2.539 30 A HA 0.679 5.042 4.320 0.072 0.000 0.296 30 A C -0.943 176.849 177.584 0.346 0.000 1.073 30 A CA -0.307 51.864 52.037 0.224 0.000 0.700 30 A CB 1.507 20.614 19.000 0.177 0.000 1.296 30 A HN -0.071 nan 8.150 nan 0.000 0.405 31 T N 1.266 116.054 114.554 0.390 0.000 2.952 31 T HA 0.381 4.774 4.350 0.072 0.000 0.305 31 T C -1.011 173.833 174.700 0.239 0.000 1.064 31 T CA -0.274 62.014 62.100 0.312 0.000 1.008 31 T CB 1.116 70.084 68.868 0.167 0.000 1.078 31 T HN 0.648 nan 8.240 nan 0.000 0.459 32 W N 5.668 126.831 121.300 -0.228 0.000 2.419 32 W HA 0.499 5.203 4.660 0.073 0.000 0.312 32 W C -0.440 175.920 176.519 -0.264 0.000 1.323 32 W CA -0.425 56.601 57.345 -0.532 0.000 1.293 32 W CB 0.351 29.378 29.460 -0.722 0.000 1.324 32 W HN 0.578 nan 8.180 nan 0.000 0.512 33 V N 3.405 123.007 119.914 -0.520 0.000 3.155 33 V HA 0.543 4.707 4.120 0.072 0.000 0.313 33 V C -0.825 174.933 176.094 -0.560 0.000 1.162 33 V CA -0.952 61.101 62.300 -0.413 0.000 1.048 33 V CB 1.974 33.644 31.823 -0.256 0.000 1.092 33 V HN 0.524 nan 8.190 nan 0.000 0.447 34 D N 0.653 120.844 120.400 -0.348 0.000 2.408 34 D HA 0.492 5.176 4.640 0.072 0.000 0.243 34 D C -1.356 174.835 176.300 -0.181 0.000 1.075 34 D CA -0.199 53.628 54.000 -0.288 0.000 0.832 34 D CB 2.140 42.825 40.800 -0.191 0.000 1.162 34 D HN 0.494 nan 8.370 nan 0.000 0.515 35 V N 5.721 125.561 119.914 -0.124 0.000 2.266 35 V HA 0.172 4.335 4.120 0.072 0.000 0.271 35 V C 0.494 176.730 176.094 0.237 0.000 1.032 35 V CA -0.630 61.678 62.300 0.014 0.000 0.806 35 V CB 0.607 32.464 31.823 0.056 0.000 1.052 35 V HN 0.634 nan 8.190 nan 0.000 0.449 36 L N 4.835 126.146 121.223 0.148 0.000 3.678 36 L HA -0.218 4.165 4.340 0.072 0.000 0.425 36 L C 1.465 178.513 176.870 0.297 0.000 1.240 36 L CA 1.557 56.526 54.840 0.215 0.000 0.876 36 L CB -1.506 40.668 42.059 0.191 0.000 1.766 36 L HN 1.072 nan 8.230 nan 0.000 0.917 37 G N -3.281 105.587 108.800 0.112 0.000 2.213 37 G HA2 -0.216 3.787 3.960 0.072 0.000 0.236 37 G HA3 -0.216 3.787 3.960 0.072 0.000 0.236 37 G C 0.192 175.025 174.900 -0.112 0.000 0.991 37 G CA -0.188 44.929 45.100 0.028 0.000 0.629 37 G HN 0.491 nan 8.290 nan 0.000 0.517 38 V N 1.701 121.494 119.914 -0.202 0.000 2.398 38 V HA 0.602 4.766 4.120 0.072 0.000 0.286 38 V C 0.135 176.014 176.094 -0.359 0.000 1.026 38 V CA -0.597 61.472 62.300 -0.386 0.000 0.868 38 V CB 1.601 32.909 31.823 -0.857 0.000 0.982 38 V HN 0.359 nan 8.190 nan 0.000 0.443 39 Q N 3.090 122.640 119.800 -0.416 0.000 2.261 39 Q HA 0.797 5.180 4.340 0.072 0.000 0.252 39 Q C -0.114 175.227 176.000 -1.098 0.000 0.915 39 Q CA 0.150 55.440 55.803 -0.855 0.000 0.915 39 Q CB 1.792 29.990 28.738 -0.900 0.000 1.204 39 Q HN 0.997 nan 8.270 nan 0.000 0.421 40 A N 1.446 123.484 122.820 -1.304 0.000 2.602 40 A HA 0.661 5.025 4.320 0.072 0.000 0.290 40 A C -1.921 175.320 177.584 -0.572 0.000 1.114 40 A CA -0.916 50.633 52.037 -0.813 0.000 0.683 40 A CB 0.823 19.589 19.000 -0.391 0.000 1.281 40 A HN 0.707 nan 8.150 nan 0.000 0.416 41 W N 1.575 122.873 121.300 -0.004 0.000 2.387 41 W HA 0.497 5.200 4.660 0.071 0.000 0.310 41 W C 0.941 177.452 176.519 -0.014 0.000 1.181 41 W CA 0.318 57.741 57.345 0.130 0.000 1.333 41 W CB 1.539 31.105 29.460 0.177 0.000 1.286 41 W HN 0.677 nan 8.180 nan 0.000 0.455 42 S N 3.532 119.344 115.700 0.185 0.000 2.499 42 S HA 0.525 5.038 4.470 0.072 0.000 0.275 42 S C -0.659 174.036 174.600 0.159 0.000 1.257 42 S CA -0.543 57.716 58.200 0.098 0.000 1.050 42 S CB 0.352 63.581 63.200 0.048 0.000 0.937 42 S HN 0.226 nan 8.310 nan 0.000 0.490 43 V N 5.311 125.282 119.914 0.094 0.000 2.409 43 V HA 0.459 4.622 4.120 0.072 0.000 0.291 43 V C 0.650 176.781 176.094 0.062 0.000 1.020 43 V CA -0.307 62.039 62.300 0.075 0.000 0.848 43 V CB 1.556 33.391 31.823 0.020 0.000 0.990 43 V HN 1.051 nan 8.190 nan 0.000 0.430 44 S N 0.910 116.668 115.700 0.097 0.000 2.701 44 S HA 0.151 4.664 4.470 0.072 0.000 0.242 44 S C 0.114 174.799 174.600 0.142 0.000 1.025 44 S CA -0.381 57.895 58.200 0.127 0.000 1.016 44 S CB 0.147 63.445 63.200 0.163 0.000 0.977 44 S HN 0.696 nan 8.310 nan 0.000 0.546 45 D N 3.741 124.163 120.400 0.037 0.000 2.339 45 D HA 0.279 4.962 4.640 0.072 0.000 0.241 45 D C -1.230 174.919 176.300 -0.252 0.000 1.183 45 D CA -2.206 51.693 54.000 -0.168 0.000 0.859 45 D CB 1.746 42.470 40.800 -0.127 0.000 1.067 45 D HN 0.052 nan 8.370 nan 0.000 0.484 46 P HA -0.174 nan 4.420 nan 0.000 0.218 46 P C 1.535 178.521 177.300 -0.523 0.000 1.148 46 P CA 0.528 63.329 63.100 -0.497 0.000 0.822 46 P CB 0.490 31.608 31.700 -0.971 0.000 0.784 47 V N 0.379 119.993 119.914 -0.499 0.000 2.270 47 V HA -0.211 3.952 4.120 0.072 0.000 0.245 47 V C 2.728 178.667 176.094 -0.258 0.000 1.043 47 V CA 1.690 63.762 62.300 -0.380 0.000 1.014 47 V CB -1.360 30.276 31.823 -0.313 0.000 0.645 47 V HN 0.041 nan 8.190 nan 0.000 0.447 48 L N -0.386 120.709 121.223 -0.214 0.000 2.046 48 L HA -0.117 4.267 4.340 0.072 0.000 0.208 48 L C 2.179 178.976 176.870 -0.122 0.000 1.077 48 L CA 1.803 56.556 54.840 -0.147 0.000 0.747 48 L CB -0.743 41.242 42.059 -0.123 0.000 0.896 48 L HN 0.241 nan 8.230 nan 0.000 0.432 49 L N -0.118 121.030 121.223 -0.124 0.000 2.012 49 L HA -0.231 4.152 4.340 0.072 0.000 0.210 49 L C 2.505 179.346 176.870 -0.048 0.000 1.073 49 L CA 1.886 56.689 54.840 -0.062 0.000 0.748 49 L CB -0.807 41.242 42.059 -0.018 0.000 0.891 49 L HN 0.291 nan 8.230 nan 0.000 0.431 50 K N -1.126 119.184 120.400 -0.149 0.000 2.147 50 K HA -0.197 4.167 4.320 0.072 0.000 0.205 50 K C 2.035 178.629 176.600 -0.010 0.000 1.049 50 K CA 1.609 57.797 56.287 -0.166 0.000 0.936 50 K CB -0.126 32.083 32.500 -0.485 0.000 0.722 50 K HN 0.531 nan 8.250 nan 0.000 0.446 51 Q N 0.523 120.288 119.800 -0.058 0.000 2.079 51 Q HA -0.079 4.304 4.340 0.072 0.000 0.200 51 Q C 2.179 178.176 176.000 -0.005 0.000 0.974 51 Q CA 1.060 56.846 55.803 -0.028 0.000 0.840 51 Q CB -0.071 28.630 28.738 -0.062 0.000 0.898 51 Q HN 0.278 nan 8.270 nan 0.000 0.430 52 L N 0.402 121.613 121.223 -0.020 0.000 2.083 52 L HA -0.169 4.214 4.340 0.072 0.000 0.209 52 L C 2.090 178.973 176.870 0.022 0.000 1.083 52 L CA 0.859 55.690 54.840 -0.017 0.000 0.752 52 L CB -0.315 41.719 42.059 -0.042 0.000 0.899 52 L HN 0.248 nan 8.230 nan 0.000 0.433 53 L N -0.421 120.844 121.223 0.070 0.000 2.622 53 L HA -0.074 4.309 4.340 0.072 0.000 0.233 53 L C 1.702 178.649 176.870 0.127 0.000 1.156 53 L CA 1.083 55.999 54.840 0.126 0.000 0.866 53 L CB -0.605 41.591 42.059 0.227 0.000 0.980 53 L HN 0.444 nan 8.230 nan 0.000 0.448 54 T N -6.368 108.245 114.554 0.099 0.000 3.111 54 T HA 0.110 4.503 4.350 0.072 0.000 0.284 54 T C 0.537 175.257 174.700 0.033 0.000 0.983 54 T CA -0.266 61.871 62.100 0.062 0.000 0.900 54 T CB 0.390 69.305 68.868 0.078 0.000 1.132 54 T HN 0.034 nan 8.240 nan 0.000 0.531 55 S N 0.712 116.432 115.700 0.033 0.000 2.554 55 S HA 0.457 4.970 4.470 0.072 0.000 0.278 55 S C 1.345 175.973 174.600 0.048 0.000 1.242 55 S CA -0.302 57.912 58.200 0.025 0.000 1.051 55 S CB 1.479 64.684 63.200 0.008 0.000 0.986 55 S HN 0.283 nan 8.310 nan 0.000 0.502 56 S N 2.304 118.035 115.700 0.052 0.000 2.481 56 S HA -0.025 4.488 4.470 0.072 0.000 0.231 56 S C 0.748 175.432 174.600 0.141 0.000 0.996 56 S CA 0.893 59.159 58.200 0.110 0.000 0.942 56 S CB -0.373 62.879 63.200 0.086 0.000 0.768 56 S HN 0.787 nan 8.310 nan 0.000 0.520 57 D N 0.933 121.363 120.400 0.050 0.000 2.328 57 D HA 0.159 4.842 4.640 0.072 0.000 0.226 57 D C -0.198 176.079 176.300 -0.039 0.000 1.066 57 D CA 0.249 54.242 54.000 -0.011 0.000 0.861 57 D CB 0.560 41.346 40.800 -0.024 0.000 0.912 57 D HN 0.214 nan 8.370 nan 0.000 0.521 58 V N 0.112 120.035 119.914 0.014 0.000 2.604 58 V HA 0.483 4.646 4.120 0.072 0.000 0.305 58 V C -0.099 176.036 176.094 0.069 0.000 1.043 58 V CA -0.668 61.627 62.300 -0.008 0.000 0.888 58 V CB 2.253 34.066 31.823 -0.018 0.000 0.995 58 V HN -0.049 nan 8.190 nan 0.000 0.429 59 S N 2.871 118.583 115.700 0.020 0.000 2.595 59 S HA 0.557 5.070 4.470 0.072 0.000 0.281 59 S C -0.038 174.626 174.600 0.107 0.000 1.117 59 S CA -0.708 57.593 58.200 0.167 0.000 0.873 59 S CB 2.197 65.425 63.200 0.046 0.000 1.108 59 S HN 0.708 nan 8.310 nan 0.000 0.477 60 K N 0.744 121.232 120.400 0.146 0.000 2.358 60 K HA 0.163 4.526 4.320 0.072 0.000 0.200 60 K C -0.584 176.188 176.600 0.287 0.000 1.030 60 K CA -0.155 56.148 56.287 0.025 0.000 1.097 60 K CB 0.247 32.591 32.500 -0.260 0.000 0.862 60 K HN 0.488 nan 8.250 nan 0.000 0.534 61 D N 1.259 121.872 120.400 0.355 0.000 2.453 61 D HA 0.167 4.850 4.640 0.072 0.000 0.223 61 D C 0.780 177.131 176.300 0.084 0.000 1.183 61 D CA -0.144 53.986 54.000 0.216 0.000 0.933 61 D CB 1.087 41.993 40.800 0.176 0.000 1.038 61 D HN 0.139 nan 8.370 nan 0.000 0.513 62 A N 4.729 127.539 122.820 -0.016 0.000 1.902 62 A HA -0.185 4.178 4.320 0.072 0.000 0.217 62 A C 2.157 179.454 177.584 -0.478 0.000 1.181 62 A CA 1.225 53.031 52.037 -0.384 0.000 0.623 62 A CB -0.270 18.658 19.000 -0.120 0.000 0.818 62 A HN 0.586 nan 8.150 nan 0.000 0.443 63 R N -0.560 119.554 120.500 -0.643 0.000 2.103 63 R HA -0.164 4.219 4.340 0.072 0.000 0.242 63 R C 2.134 178.253 176.300 -0.302 0.000 1.142 63 R CA 1.721 57.494 56.100 -0.545 0.000 0.960 63 R CB -0.307 29.753 30.300 -0.399 0.000 0.858 63 R HN 0.478 nan 8.270 nan 0.000 0.439 64 A N -1.027 121.589 122.820 -0.340 0.000 1.997 64 A HA 0.001 4.364 4.320 0.072 0.000 0.212 64 A C 1.095 178.336 177.584 -0.571 0.000 1.178 64 A CA 0.693 52.443 52.037 -0.479 0.000 0.698 64 A CB 0.007 18.606 19.000 -0.669 0.000 0.842 64 A HN 0.409 nan 8.150 nan 0.000 0.458 65 H N -4.027 114.985 119.070 -0.097 0.000 2.784 65 H HA 0.103 4.702 4.556 0.071 0.000 0.273 65 H C -0.972 174.352 175.328 -0.007 0.000 1.112 65 H CA -0.370 55.649 56.048 -0.050 0.000 1.162 65 H CB 0.286 30.030 29.762 -0.029 0.000 1.586 65 H HN 0.563 nan 8.280 nan 0.000 0.548 66 W N 3.531 124.650 121.300 -0.301 0.000 2.413 66 W HA 0.364 5.067 4.660 0.071 0.000 0.308 66 W C -2.288 174.163 176.519 -0.114 0.000 0.997 66 W CA -3.454 53.689 57.345 -0.336 0.000 1.447 66 W CB 1.118 30.071 29.460 -0.845 0.000 1.263 66 W HN -0.132 nan 8.180 nan 0.000 0.416 67 P HA -0.193 nan 4.420 nan 0.000 0.217 67 P C 1.328 178.504 177.300 -0.207 0.000 1.148 67 P CA 2.539 65.622 63.100 -0.028 0.000 0.828 67 P CB 0.203 31.927 31.700 0.039 0.000 0.783 68 A N -2.157 120.367 122.820 -0.494 0.000 2.208 68 A HA -0.047 4.316 4.320 0.072 0.000 0.209 68 A C 1.761 178.790 177.584 -0.925 0.000 1.161 68 A CA 0.065 51.689 52.037 -0.688 0.000 0.782 68 A CB -1.590 17.005 19.000 -0.675 0.000 0.816 68 A HN 0.087 nan 8.150 nan 0.000 0.477 69 F N 1.545 120.851 119.950 -1.073 0.000 2.063 69 F HA -0.221 4.349 4.527 0.071 0.000 0.298 69 F C 2.251 177.817 175.800 -0.390 0.000 1.109 69 F CA 1.925 59.493 58.000 -0.719 0.000 1.212 69 F CB -0.830 37.990 39.000 -0.301 0.000 0.973 69 F HN 0.236 nan 8.300 nan 0.000 0.480 70 G N -0.659 107.952 108.800 -0.315 0.000 2.469 70 G HA2 -0.291 3.712 3.960 0.072 0.000 0.220 70 G HA3 -0.291 3.712 3.960 0.072 0.000 0.220 70 G C 1.444 176.141 174.900 -0.339 0.000 1.136 70 G CA 1.185 46.102 45.100 -0.306 0.000 0.759 70 G HN 0.548 nan 8.290 nan 0.000 0.562 71 E N -0.245 119.753 120.200 -0.336 0.000 2.086 71 E HA 0.027 4.420 4.350 0.072 0.000 0.190 71 E C 2.666 179.093 176.600 -0.289 0.000 0.975 71 E CA 0.564 56.804 56.400 -0.266 0.000 0.813 71 E CB -0.091 29.472 29.700 -0.229 0.000 0.768 71 E HN 0.283 nan 8.360 nan 0.000 0.457 72 V N 1.424 121.087 119.914 -0.418 0.000 2.427 72 V HA -0.197 3.966 4.120 0.072 0.000 0.248 72 V C 2.325 178.307 176.094 -0.187 0.000 1.051 72 V CA 1.235 63.333 62.300 -0.336 0.000 1.048 72 V CB -0.226 31.264 31.823 -0.555 0.000 0.666 72 V HN 0.167 nan 8.190 nan 0.000 0.456 73 V N 1.157 120.837 119.914 -0.390 0.000 2.546 73 V HA -0.222 3.941 4.120 0.072 0.000 0.254 73 V C 2.173 178.204 176.094 -0.105 0.000 1.076 73 V CA 2.387 64.511 62.300 -0.293 0.000 1.087 73 V CB -0.530 30.901 31.823 -0.654 0.000 0.674 73 V HN 0.588 nan 8.190 nan 0.000 0.470 74 G N -1.718 107.015 108.800 -0.112 0.000 2.838 74 G HA2 -0.033 3.970 3.960 0.072 0.000 0.210 74 G HA3 -0.033 3.970 3.960 0.072 0.000 0.210 74 G C 1.395 176.295 174.900 0.000 0.000 1.153 74 G CA 1.005 46.075 45.100 -0.048 0.000 0.778 74 G HN 0.630 nan 8.290 nan 0.000 0.539 75 T N -4.969 109.601 114.554 0.026 0.000 2.955 75 T HA 0.090 4.483 4.350 0.072 0.000 0.251 75 T C 0.511 175.317 174.700 0.176 0.000 1.002 75 T CA -0.576 61.565 62.100 0.068 0.000 0.970 75 T CB 0.143 69.030 68.868 0.032 0.000 1.091 75 T HN 0.039 nan 8.240 nan 0.000 0.495 76 W N 4.074 125.365 121.300 -0.016 0.000 2.304 76 W HA 0.445 5.150 4.660 0.075 0.000 0.313 76 W C -2.377 174.170 176.519 0.048 0.000 1.323 76 W CA -2.603 54.758 57.345 0.026 0.000 1.223 76 W CB 1.388 30.889 29.460 0.067 0.000 1.237 76 W HN 0.049 nan 8.180 nan 0.000 0.535 77 P HA -0.127 nan 4.420 nan 0.000 0.222 77 P C 1.015 178.114 177.300 -0.334 0.000 1.147 77 P CA 1.570 64.574 63.100 -0.161 0.000 0.790 77 P CB 0.191 31.814 31.700 -0.128 0.000 0.780 78 L N -1.951 118.749 121.223 -0.871 0.000 2.685 78 L HA 0.274 4.658 4.340 0.072 0.000 0.233 78 L C 1.988 178.615 176.870 -0.405 0.000 1.173 78 L CA -0.135 54.197 54.840 -0.846 0.000 0.961 78 L CB -0.626 40.461 42.059 -1.621 0.000 1.217 78 L HN -0.067 nan 8.230 nan 0.000 0.478 79 A N 0.895 123.688 122.820 -0.044 0.000 1.958 79 A HA -0.269 4.094 4.320 0.072 0.000 0.221 79 A C 2.186 179.952 177.584 0.303 0.000 1.178 79 A CA 1.799 54.018 52.037 0.303 0.000 0.642 79 A CB -0.451 18.688 19.000 0.231 0.000 0.816 79 A HN 0.410 nan 8.150 nan 0.000 0.453 80 L N -1.686 119.639 121.223 0.170 0.000 2.127 80 L HA -0.142 4.241 4.340 0.072 0.000 0.211 80 L C 2.022 178.953 176.870 0.102 0.000 1.089 80 L CA 1.730 56.631 54.840 0.101 0.000 0.757 80 L CB -0.666 41.351 42.059 -0.069 0.000 0.899 80 L HN 0.590 nan 8.230 nan 0.000 0.434 81 W N -1.171 120.167 121.300 0.063 0.000 2.465 81 W HA -0.059 4.647 4.660 0.077 0.000 0.268 81 W C 2.266 179.016 176.519 0.385 0.000 1.242 81 W CA 1.642 59.083 57.345 0.160 0.000 1.248 81 W CB -0.310 29.199 29.460 0.082 0.000 1.118 81 W HN 0.214 nan 8.180 nan 0.000 0.587 82 V N -4.180 116.113 119.914 0.631 0.000 3.502 82 V HA 0.501 4.665 4.120 0.072 0.000 0.288 82 V C 1.287 177.725 176.094 0.574 0.000 1.461 82 V CA 0.630 63.317 62.300 0.645 0.000 1.029 82 V CB -0.236 32.103 31.823 0.860 0.000 0.843 82 V HN -0.065 nan 8.190 nan 0.000 0.438 83 A N 1.187 124.328 122.820 0.535 0.000 2.147 83 A HA 0.470 4.833 4.320 0.072 0.000 0.211 83 A C 1.168 178.947 177.584 0.326 0.000 1.160 83 A CA 0.877 53.220 52.037 0.510 0.000 0.781 83 A CB -0.314 18.965 19.000 0.465 0.000 0.842 83 A HN 1.035 nan 8.150 nan 0.000 0.475 84 V N -1.646 118.433 119.914 0.274 0.000 3.287 84 V HA 0.235 4.398 4.120 0.072 0.000 0.306 84 V C -0.241 175.972 176.094 0.198 0.000 1.103 84 V CA -0.438 61.994 62.300 0.220 0.000 1.159 84 V CB 0.408 32.327 31.823 0.160 0.000 1.036 84 V HN 0.394 nan 8.190 nan 0.000 0.487 85 E N 3.020 123.320 120.200 0.165 0.000 2.546 85 E HA 0.406 4.799 4.350 0.072 0.000 0.227 85 E C -0.863 175.821 176.600 0.140 0.000 1.009 85 E CA -0.368 56.115 56.400 0.138 0.000 0.813 85 E CB 0.600 30.362 29.700 0.104 0.000 1.269 85 E HN 0.985 nan 8.360 nan 0.000 0.432 86 N N 0.659 119.463 118.700 0.174 0.000 3.344 86 N HA 0.134 4.917 4.740 0.072 0.000 0.296 86 N C 0.691 176.339 175.510 0.230 0.000 1.571 86 N CA -0.889 52.264 53.050 0.171 0.000 0.844 86 N CB 0.067 38.646 38.487 0.154 0.000 1.718 86 N HN 0.201 nan 8.380 nan 0.000 0.589 87 M N -2.082 117.657 119.600 0.232 0.000 2.279 87 M HA 0.106 4.629 4.480 0.072 0.000 0.264 87 M C 0.955 177.552 176.300 0.494 0.000 1.062 87 M CA 1.423 56.917 55.300 0.323 0.000 1.099 87 M CB -0.527 32.197 32.600 0.206 0.000 1.394 87 M HN 0.386 nan 8.290 nan 0.000 0.426 88 F N 2.903 123.004 119.950 0.252 0.000 2.333 88 F HA -0.101 4.473 4.527 0.079 0.000 0.300 88 F C 1.622 177.542 175.800 0.199 0.000 1.083 88 F CA 1.816 59.950 58.000 0.224 0.000 1.395 88 F CB 0.036 39.117 39.000 0.135 0.000 1.056 88 F HN 0.429 nan 8.300 nan 0.000 0.529 89 T N -2.399 112.326 114.554 0.286 0.000 3.288 89 T HA 0.671 5.064 4.350 0.072 0.000 0.293 89 T C 0.189 175.026 174.700 0.228 0.000 1.008 89 T CA 0.006 62.228 62.100 0.204 0.000 0.929 89 T CB -0.386 68.626 68.868 0.240 0.000 1.152 89 T HN 0.181 nan 8.240 nan 0.000 0.517 90 A N 1.207 124.211 122.820 0.306 0.000 2.306 90 A HA 0.774 5.137 4.320 0.072 0.000 0.330 90 A C -1.207 176.614 177.584 0.395 0.000 1.146 90 A CA -0.913 51.321 52.037 0.328 0.000 0.827 90 A CB 1.010 20.205 19.000 0.324 0.000 1.178 90 A HN 0.581 nan 8.150 nan 0.000 0.490 91 Y N 0.682 121.116 120.300 0.224 0.000 2.462 91 Y HA 0.517 5.110 4.550 0.072 0.000 0.346 91 Y C 0.864 176.873 175.900 0.182 0.000 0.976 91 Y CA 0.420 58.645 58.100 0.208 0.000 1.044 91 Y CB 1.428 40.032 38.460 0.240 0.000 1.230 91 Y HN 1.667 nan 8.280 nan 0.000 0.455 92 G N 5.195 113.588 108.800 -0.678 0.000 2.627 92 G HA2 -0.348 3.655 3.960 0.072 0.000 0.312 92 G HA3 -0.348 3.655 3.960 0.072 0.000 0.312 92 G C -1.579 173.267 174.900 -0.089 0.000 1.299 92 G CA 0.251 45.082 45.100 -0.448 0.000 0.989 92 G HN 0.595 nan 8.290 nan 0.000 0.547 93 P HA -0.121 nan 4.420 nan 0.000 0.217 93 P C 1.651 178.966 177.300 0.024 0.000 1.151 93 P CA 1.868 64.969 63.100 0.002 0.000 0.849 93 P CB -0.172 31.540 31.700 0.020 0.000 0.787 94 N N -1.481 117.261 118.700 0.070 0.000 2.244 94 N HA -0.199 4.585 4.740 0.072 0.000 0.183 94 N C 1.843 177.404 175.510 0.085 0.000 1.016 94 N CA 1.166 54.267 53.050 0.085 0.000 0.866 94 N CB -0.750 37.813 38.487 0.127 0.000 0.980 94 N HN 0.240 nan 8.380 nan 0.000 0.430 95 H N 0.239 119.320 119.070 0.018 0.000 2.333 95 H HA -0.043 4.555 4.556 0.070 0.000 0.302 95 H C 2.176 177.479 175.328 -0.042 0.000 1.075 95 H CA 1.359 57.405 56.048 -0.003 0.000 1.348 95 H CB -0.041 29.682 29.762 -0.066 0.000 1.393 95 H HN 0.197 nan 8.280 nan 0.000 0.509 96 R N 1.204 121.582 120.500 -0.203 0.000 2.091 96 R HA -0.153 4.230 4.340 0.072 0.000 0.238 96 R C 2.642 178.833 176.300 -0.183 0.000 1.136 96 R CA 2.067 58.031 56.100 -0.227 0.000 0.959 96 R CB -0.195 30.051 30.300 -0.089 0.000 0.856 96 R HN 0.300 nan 8.270 nan 0.000 0.437 97 K N 0.567 120.906 120.400 -0.101 0.000 2.002 97 K HA -0.150 4.213 4.320 0.072 0.000 0.209 97 K C 2.054 178.617 176.600 -0.062 0.000 1.048 97 K CA 1.745 57.998 56.287 -0.058 0.000 0.930 97 K CB -0.203 32.288 32.500 -0.016 0.000 0.714 97 K HN 0.282 nan 8.250 nan 0.000 0.438 98 L N 0.529 121.714 121.223 -0.062 0.000 2.275 98 L HA -0.086 4.298 4.340 0.072 0.000 0.215 98 L C 2.853 179.683 176.870 -0.067 0.000 1.119 98 L CA 0.906 55.727 54.840 -0.031 0.000 0.790 98 L CB -0.298 41.777 42.059 0.028 0.000 0.919 98 L HN 0.293 nan 8.230 nan 0.000 0.443 99 R N 0.373 120.761 120.500 -0.188 0.000 2.090 99 R HA -0.078 4.306 4.340 0.072 0.000 0.219 99 R C 2.760 179.006 176.300 -0.090 0.000 1.100 99 R CA 1.062 57.056 56.100 -0.177 0.000 0.991 99 R CB -0.069 30.001 30.300 -0.384 0.000 0.893 99 R HN 0.185 nan 8.270 nan 0.000 0.443 100 R N 0.586 121.027 120.500 -0.098 0.000 2.159 100 R HA -0.072 4.312 4.340 0.072 0.000 0.237 100 R C 2.487 178.783 176.300 -0.007 0.000 1.131 100 R CA 1.753 57.826 56.100 -0.044 0.000 0.982 100 R CB -2.002 28.269 30.300 -0.048 0.000 0.868 100 R HN 0.333 nan 8.270 nan 0.000 0.453 101 L N -0.573 120.647 121.223 -0.005 0.000 2.083 101 L HA 0.105 4.488 4.340 0.072 0.000 0.209 101 L C 2.714 179.612 176.870 0.047 0.000 1.083 101 L CA 2.399 57.250 54.840 0.018 0.000 0.752 101 L CB -0.955 41.115 42.059 0.018 0.000 0.899 101 L HN 0.378 nan 8.230 nan 0.000 0.433 102 V N -0.980 118.973 119.914 0.065 0.000 2.949 102 V HA 0.146 4.309 4.120 0.072 0.000 0.245 102 V C 3.052 179.277 176.094 0.218 0.000 1.086 102 V CA 0.972 63.355 62.300 0.138 0.000 1.097 102 V CB -0.367 31.537 31.823 0.135 0.000 0.762 102 V HN 0.707 nan 8.190 nan 0.000 0.470 103 A N 1.225 124.129 122.820 0.139 0.000 1.929 103 A HA -0.246 4.118 4.320 0.072 0.000 0.221 103 A C 0.494 178.194 177.584 0.193 0.000 1.211 103 A CA 2.682 54.816 52.037 0.162 0.000 0.657 103 A CB -2.088 16.950 19.000 0.063 0.000 0.827 103 A HN 0.511 nan 8.150 nan 0.000 0.462 104 P HA -0.208 nan 4.420 nan 0.000 0.216 104 P C 1.514 178.834 177.300 0.032 0.000 1.154 104 P CA 2.097 65.233 63.100 0.061 0.000 0.865 104 P CB -0.154 31.566 31.700 0.032 0.000 0.789 105 A N -2.541 120.290 122.820 0.018 0.000 2.216 105 A HA -0.050 4.313 4.320 0.072 0.000 0.214 105 A C 1.055 178.342 177.584 -0.495 0.000 1.160 105 A CA 0.989 52.888 52.037 -0.231 0.000 0.725 105 A CB -1.242 17.565 19.000 -0.322 0.000 0.784 105 A HN 0.177 nan 8.150 nan 0.000 0.472 106 F N 0.005 119.963 119.950 0.013 0.000 2.764 106 F HA 0.177 4.716 4.527 0.020 0.000 0.310 106 F C 1.228 177.033 175.800 0.008 0.000 1.124 106 F CA -0.135 57.873 58.000 0.014 0.000 1.252 106 F CB -0.027 38.983 39.000 0.017 0.000 1.010 106 F HN 0.138 nan 8.300 nan 0.000 0.518 107 S N 0.276 116.040 115.700 0.107 0.000 2.596 107 S HA 0.451 4.964 4.470 0.072 0.000 0.260 107 S C 1.612 176.241 174.600 0.048 0.000 1.336 107 S CA -0.124 58.117 58.200 0.069 0.000 0.993 107 S CB 1.349 64.570 63.200 0.036 0.000 0.923 107 S HN 0.230 nan 8.310 nan 0.000 0.567 108 A N 1.418 124.259 122.820 0.035 0.000 1.877 108 A HA -0.090 4.273 4.320 0.072 0.000 0.216 108 A C 2.417 180.011 177.584 0.017 0.000 1.186 108 A CA 1.438 53.491 52.037 0.026 0.000 0.620 108 A CB -0.793 18.216 19.000 0.017 0.000 0.822 108 A HN 0.889 nan 8.150 nan 0.000 0.443 109 R N -1.212 119.294 120.500 0.011 0.000 2.081 109 R HA -0.071 4.312 4.340 0.072 0.000 0.235 109 R C 2.451 178.750 176.300 -0.002 0.000 1.131 109 R CA 1.171 57.274 56.100 0.004 0.000 0.960 109 R CB -0.217 30.084 30.300 0.002 0.000 0.856 109 R HN 0.323 nan 8.270 nan 0.000 0.436 110 R N 0.171 120.665 120.500 -0.009 0.000 2.075 110 R HA -0.063 4.320 4.340 0.072 0.000 0.232 110 R C 2.257 178.538 176.300 -0.032 0.000 1.126 110 R CA 1.002 57.084 56.100 -0.030 0.000 0.963 110 R CB -0.757 29.506 30.300 -0.062 0.000 0.858 110 R HN 0.126 nan 8.270 nan 0.000 0.435 111 V N 1.747 121.651 119.914 -0.016 0.000 2.343 111 V HA -0.216 3.947 4.120 0.072 0.000 0.247 111 V C 1.679 177.774 176.094 0.002 0.000 1.051 111 V CA 1.954 64.252 62.300 -0.004 0.000 1.036 111 V CB -0.479 31.364 31.823 0.032 0.000 0.654 111 V HN 0.179 nan 8.190 nan 0.000 0.451 112 D N 0.735 121.139 120.400 0.006 0.000 2.117 112 D HA -0.118 4.565 4.640 0.072 0.000 0.197 112 D C 2.188 178.488 176.300 -0.000 0.000 0.987 112 D CA 1.634 55.638 54.000 0.007 0.000 0.829 112 D CB -0.383 40.423 40.800 0.009 0.000 0.961 112 D HN 0.448 nan 8.370 nan 0.000 0.460 113 A N 0.192 123.010 122.820 -0.004 0.000 2.067 113 A HA -0.091 4.272 4.320 0.072 0.000 0.219 113 A C 2.092 179.671 177.584 -0.007 0.000 1.158 113 A CA 0.944 52.978 52.037 -0.004 0.000 0.661 113 A CB -0.460 18.537 19.000 -0.004 0.000 0.801 113 A HN 0.182 nan 8.150 nan 0.000 0.452 114 M N -1.713 117.878 119.600 -0.013 0.000 2.541 114 M HA 0.058 4.581 4.480 0.072 0.000 0.252 114 M C 2.040 178.313 176.300 -0.045 0.000 1.125 114 M CA 0.472 55.755 55.300 -0.028 0.000 1.091 114 M CB -0.109 32.475 32.600 -0.028 0.000 1.420 114 M HN 0.477 nan 8.290 nan 0.000 0.486 115 R N 1.440 121.925 120.500 -0.025 0.000 2.112 115 R HA -0.186 4.197 4.340 0.072 0.000 0.242 115 R C -0.931 175.347 176.300 -0.037 0.000 1.137 115 R CA 2.137 58.223 56.100 -0.023 0.000 0.944 115 R CB -1.273 29.023 30.300 -0.007 0.000 0.857 115 R HN 0.161 nan 8.270 nan 0.000 0.435 116 P HA -0.128 nan 4.420 nan 0.000 0.215 116 P C 0.796 178.056 177.300 -0.067 0.000 1.153 116 P CA 2.104 65.180 63.100 -0.040 0.000 0.853 116 P CB -0.089 31.594 31.700 -0.029 0.000 0.788 117 A N -0.737 122.022 122.820 -0.102 0.000 1.902 117 A HA -0.149 4.214 4.320 0.072 0.000 0.217 117 A C 2.317 179.801 177.584 -0.166 0.000 1.181 117 A CA 1.829 53.760 52.037 -0.177 0.000 0.623 117 A CB -1.694 17.101 19.000 -0.342 0.000 0.818 117 A HN 0.024 nan 8.150 nan 0.000 0.443 118 V N 0.287 120.120 119.914 -0.134 0.000 2.358 118 V HA -0.255 3.908 4.120 0.072 0.000 0.246 118 V C 2.378 178.431 176.094 -0.070 0.000 1.047 118 V CA 2.161 64.403 62.300 -0.097 0.000 1.035 118 V CB -0.913 30.873 31.823 -0.063 0.000 0.658 118 V HN 0.613 nan 8.190 nan 0.000 0.452 119 E N 0.466 120.632 120.200 -0.058 0.000 2.085 119 E HA -0.225 4.168 4.350 0.072 0.000 0.194 119 E C 2.357 178.928 176.600 -0.048 0.000 0.994 119 E CA 1.365 57.738 56.400 -0.046 0.000 0.801 119 E CB -0.323 29.356 29.700 -0.035 0.000 0.743 119 E HN 0.610 nan 8.360 nan 0.000 0.453 120 A N 1.215 124.002 122.820 -0.055 0.000 1.902 120 A HA -0.201 4.163 4.320 0.072 0.000 0.217 120 A C 2.182 179.737 177.584 -0.049 0.000 1.181 120 A CA 1.478 53.485 52.037 -0.050 0.000 0.623 120 A CB -0.474 18.493 19.000 -0.055 0.000 0.818 120 A HN 0.133 nan 8.150 nan 0.000 0.443 121 M N -0.819 118.744 119.600 -0.062 0.000 2.117 121 M HA -0.135 4.388 4.480 0.072 0.000 0.262 121 M C 2.109 178.384 176.300 -0.040 0.000 1.065 121 M CA 1.416 56.684 55.300 -0.053 0.000 1.114 121 M CB -0.461 32.099 32.600 -0.066 0.000 1.361 121 M HN 0.251 nan 8.290 nan 0.000 0.408 122 V N -0.002 119.886 119.914 -0.044 0.000 2.295 122 V HA -0.252 3.911 4.120 0.072 0.000 0.246 122 V C 2.320 178.394 176.094 -0.034 0.000 1.049 122 V CA 2.310 64.585 62.300 -0.040 0.000 1.024 122 V CB -1.057 30.737 31.823 -0.048 0.000 0.648 122 V HN 0.508 nan 8.190 nan 0.000 0.447 123 T N 0.291 114.824 114.554 -0.036 0.000 2.746 123 T HA -0.128 4.265 4.350 0.072 0.000 0.267 123 T C 1.909 176.597 174.700 -0.020 0.000 1.039 123 T CA 1.528 63.609 62.100 -0.031 0.000 1.142 123 T CB -0.675 68.174 68.868 -0.033 0.000 0.866 123 T HN 0.625 nan 8.240 nan 0.000 0.444 124 G N 1.345 110.134 108.800 -0.019 0.000 2.421 124 G HA2 -0.134 3.869 3.960 0.072 0.000 0.216 124 G HA3 -0.134 3.869 3.960 0.072 0.000 0.216 124 G C 1.486 176.386 174.900 -0.001 0.000 1.171 124 G CA 0.483 45.577 45.100 -0.010 0.000 0.775 124 G HN 0.443 nan 8.290 nan 0.000 0.543 125 L N 0.164 121.384 121.223 -0.004 0.000 2.093 125 L HA -0.047 4.336 4.340 0.072 0.000 0.208 125 L C 2.950 179.833 176.870 0.022 0.000 1.085 125 L CA 0.313 55.155 54.840 0.003 0.000 0.755 125 L CB -0.295 41.759 42.059 -0.008 0.000 0.904 125 L HN 0.099 nan 8.230 nan 0.000 0.435 126 V N -0.612 119.318 119.914 0.027 0.000 2.453 126 V HA -0.231 3.932 4.120 0.072 0.000 0.247 126 V C 2.043 178.198 176.094 0.102 0.000 1.048 126 V CA 1.557 63.904 62.300 0.080 0.000 1.049 126 V CB -0.460 31.385 31.823 0.036 0.000 0.672 126 V HN 0.397 nan 8.190 nan 0.000 0.457 127 D N 0.199 120.624 120.400 0.042 0.000 2.123 127 D HA -0.156 4.527 4.640 0.072 0.000 0.196 127 D C 2.403 178.744 176.300 0.069 0.000 0.992 127 D CA 1.212 55.236 54.000 0.040 0.000 0.833 127 D CB -0.225 40.582 40.800 0.013 0.000 0.954 127 D HN 0.364 nan 8.370 nan 0.000 0.455 128 R N 0.110 120.641 120.500 0.052 0.000 2.091 128 R HA -0.056 4.328 4.340 0.072 0.000 0.238 128 R C 2.562 178.899 176.300 0.061 0.000 1.136 128 R CA 0.631 56.757 56.100 0.044 0.000 0.959 128 R CB -0.322 29.992 30.300 0.024 0.000 0.856 128 R HN 0.224 nan 8.270 nan 0.000 0.437 129 L N -0.055 121.217 121.223 0.081 0.000 2.083 129 L HA -0.162 4.222 4.340 0.072 0.000 0.209 129 L C 2.558 179.517 176.870 0.148 0.000 1.083 129 L CA 1.204 56.075 54.840 0.051 0.000 0.752 129 L CB -0.553 41.514 42.059 0.012 0.000 0.899 129 L HN 0.262 nan 8.230 nan 0.000 0.433 130 A N -0.226 122.792 122.820 0.330 0.000 2.125 130 A HA -0.172 4.191 4.320 0.072 0.000 0.219 130 A C 2.026 179.737 177.584 0.212 0.000 1.156 130 A CA 1.350 53.615 52.037 0.381 0.000 0.671 130 A CB -0.333 18.814 19.000 0.245 0.000 0.794 130 A HN 0.527 nan 8.150 nan 0.000 0.459 131 E N -0.828 119.447 120.200 0.126 0.000 2.400 131 E HA 0.106 4.499 4.350 0.072 0.000 0.195 131 E C -0.468 176.169 176.600 0.062 0.000 1.012 131 E CA -0.476 55.970 56.400 0.077 0.000 0.875 131 E CB -0.016 29.714 29.700 0.049 0.000 0.859 131 E HN 0.375 nan 8.360 nan 0.000 0.498 132 L N 2.191 123.448 121.223 0.057 0.000 2.483 132 L HA 0.067 4.450 4.340 0.072 0.000 0.275 132 L C -2.006 174.889 176.870 0.042 0.000 1.220 132 L CA -1.403 53.453 54.840 0.028 0.000 0.833 132 L CB -0.555 41.498 42.059 -0.011 0.000 1.102 132 L HN -0.148 nan 8.230 nan 0.000 0.490 133 P HA 0.106 nan 4.420 nan 0.000 0.261 133 P C -0.824 176.501 177.300 0.041 0.000 1.183 133 P CA -0.069 63.046 63.100 0.025 0.000 0.761 133 P CB 0.443 32.148 31.700 0.010 0.000 0.785 134 A N 3.533 126.387 122.820 0.056 0.000 2.445 134 A HA 0.477 4.840 4.320 0.072 0.000 0.242 134 A C 1.608 179.226 177.584 0.057 0.000 1.075 134 A CA 0.574 52.669 52.037 0.097 0.000 0.777 134 A CB -0.747 18.271 19.000 0.029 0.000 1.013 134 A HN 0.849 nan 8.150 nan 0.000 0.493 135 G N -0.475 108.367 108.800 0.069 0.000 2.253 135 G HA2 0.136 4.139 3.960 0.072 0.000 0.251 135 G HA3 0.136 4.139 3.960 0.072 0.000 0.251 135 G C 0.322 175.226 174.900 0.006 0.000 0.998 135 G CA 1.094 46.213 45.100 0.031 0.000 0.621 135 G HN 1.823 nan 8.290 nan 0.000 0.524 136 E N 2.161 122.361 120.200 -0.000 0.000 2.216 136 E HA 0.709 5.102 4.350 0.072 0.000 0.279 136 E C -1.724 174.853 176.600 -0.039 0.000 0.997 136 E CA -1.324 55.066 56.400 -0.016 0.000 0.817 136 E CB 0.778 30.471 29.700 -0.013 0.000 1.096 136 E HN 0.408 nan 8.360 nan 0.000 0.393 137 P HA 0.263 nan 4.420 nan 0.000 0.269 137 P C -0.596 176.663 177.300 -0.068 0.000 1.209 137 P CA -0.165 62.899 63.100 -0.059 0.000 0.776 137 P CB 0.972 32.646 31.700 -0.043 0.000 0.876 138 V N 2.563 122.419 119.914 -0.096 0.000 2.588 138 V HA 0.161 4.324 4.120 0.072 0.000 0.304 138 V C 0.052 176.094 176.094 -0.086 0.000 1.042 138 V CA -0.491 61.750 62.300 -0.099 0.000 0.877 138 V CB 1.754 33.485 31.823 -0.153 0.000 0.996 138 V HN 0.521 nan 8.190 nan 0.000 0.425 139 D N 3.689 124.057 120.400 -0.054 0.000 2.402 139 D HA 0.126 4.809 4.640 0.072 0.000 0.235 139 D C 0.825 177.103 176.300 -0.037 0.000 1.226 139 D CA -0.244 53.736 54.000 -0.034 0.000 0.918 139 D CB 1.281 42.079 40.800 -0.004 0.000 1.043 139 D HN 0.386 nan 8.370 nan 0.000 0.506 140 L N 4.527 125.713 121.223 -0.063 0.000 2.187 140 L HA -0.102 4.281 4.340 0.072 0.000 0.213 140 L C 2.313 179.163 176.870 -0.034 0.000 1.100 140 L CA 1.449 56.246 54.840 -0.071 0.000 0.765 140 L CB -0.341 41.657 42.059 -0.100 0.000 0.904 140 L HN 0.406 nan 8.230 nan 0.000 0.437 141 R N -1.441 119.053 120.500 -0.010 0.000 2.081 141 R HA -0.159 4.224 4.340 0.072 0.000 0.235 141 R C 2.093 178.463 176.300 0.117 0.000 1.131 141 R CA 1.397 57.497 56.100 0.000 0.000 0.960 141 R CB -0.008 30.303 30.300 0.018 0.000 0.856 141 R HN 0.397 nan 8.270 nan 0.000 0.436 142 Q N -0.102 119.780 119.800 0.137 0.000 2.187 142 Q HA -0.062 4.321 4.340 0.072 0.000 0.199 142 Q C 1.530 177.581 176.000 0.084 0.000 0.957 142 Q CA 0.959 56.858 55.803 0.159 0.000 0.857 142 Q CB 0.294 29.082 28.738 0.084 0.000 0.929 142 Q HN 0.360 nan 8.270 nan 0.000 0.453 143 E N -0.276 119.943 120.200 0.031 0.000 2.442 143 E HA 0.028 4.421 4.350 0.072 0.000 0.195 143 E C 1.360 177.957 176.600 -0.004 0.000 1.030 143 E CA 0.222 56.624 56.400 0.002 0.000 0.869 143 E CB 0.503 30.185 29.700 -0.030 0.000 0.857 143 E HN 0.158 nan 8.360 nan 0.000 0.505 144 L N -1.116 120.105 121.223 -0.004 0.000 2.437 144 L HA 0.362 4.745 4.340 0.072 0.000 0.188 144 L C 1.851 178.709 176.870 -0.020 0.000 1.123 144 L CA 1.078 55.907 54.840 -0.019 0.000 0.981 144 L CB -0.817 41.215 42.059 -0.046 0.000 1.935 144 L HN -0.112 nan 8.230 nan 0.000 0.494 145 A N -0.475 122.320 122.820 -0.042 0.000 1.892 145 A HA -0.254 4.109 4.320 0.072 0.000 0.218 145 A C 2.121 179.640 177.584 -0.108 0.000 1.188 145 A CA 2.433 54.411 52.037 -0.099 0.000 0.631 145 A CB -1.169 17.732 19.000 -0.165 0.000 0.822 145 A HN 0.607 nan 8.150 nan 0.000 0.447 146 Y N 0.031 120.306 120.300 -0.041 0.000 2.176 146 Y HA -0.063 4.522 4.550 0.058 0.000 0.291 146 Y C 0.041 175.892 175.900 -0.081 0.000 1.122 146 Y CA 1.409 59.478 58.100 -0.052 0.000 1.128 146 Y CB -0.543 37.898 38.460 -0.032 0.000 1.005 146 Y HN 0.323 nan 8.280 nan 0.000 0.509 147 P HA -0.178 nan 4.420 nan 0.000 0.218 147 P C 1.666 178.949 177.300 -0.028 0.000 1.149 147 P CA 1.167 64.275 63.100 0.013 0.000 0.817 147 P CB 0.016 31.724 31.700 0.014 0.000 0.785 148 L N 1.345 122.555 121.223 -0.022 0.000 1.976 148 L HA -0.017 4.366 4.340 0.072 0.000 0.209 148 L C -0.736 176.104 176.870 -0.049 0.000 1.071 148 L CA 2.691 57.510 54.840 -0.036 0.000 0.746 148 L CB -2.379 39.661 42.059 -0.032 0.000 0.890 148 L HN -0.028 nan 8.230 nan 0.000 0.432 149 P HA -0.137 nan 4.420 nan 0.000 0.218 149 P C 2.070 179.295 177.300 -0.125 0.000 1.148 149 P CA 1.628 64.696 63.100 -0.054 0.000 0.822 149 P CB -0.052 31.625 31.700 -0.039 0.000 0.784 150 I N -0.826 119.610 120.570 -0.223 0.000 2.252 150 I HA -0.220 3.993 4.170 0.072 0.000 0.245 150 I C 2.289 178.279 176.117 -0.211 0.000 1.102 150 I CA 1.362 62.397 61.300 -0.441 0.000 1.385 150 I CB -0.717 36.969 38.000 -0.523 0.000 1.064 150 I HN -0.076 nan 8.210 nan 0.000 0.414 151 A N 0.381 123.135 122.820 -0.109 0.000 1.930 151 A HA -0.125 4.238 4.320 0.072 0.000 0.217 151 A C 2.410 179.990 177.584 -0.007 0.000 1.175 151 A CA 1.529 53.541 52.037 -0.042 0.000 0.627 151 A CB -0.820 18.159 19.000 -0.036 0.000 0.815 151 A HN 0.234 nan 8.150 nan 0.000 0.443 152 V N -0.414 119.488 119.914 -0.020 0.000 2.270 152 V HA -0.213 3.951 4.120 0.072 0.000 0.245 152 V C 2.361 178.491 176.094 0.060 0.000 1.043 152 V CA 1.936 64.244 62.300 0.013 0.000 1.014 152 V CB -0.637 31.189 31.823 0.006 0.000 0.645 152 V HN 0.567 nan 8.190 nan 0.000 0.447 153 I N 1.264 121.855 120.570 0.035 0.000 2.394 153 I HA -0.086 4.127 4.170 0.072 0.000 0.251 153 I C 2.265 178.422 176.117 0.066 0.000 1.136 153 I CA 1.625 62.965 61.300 0.067 0.000 1.425 153 I CB -0.833 37.217 38.000 0.083 0.000 1.079 153 I HN 0.229 nan 8.210 nan 0.000 0.425 154 G N -0.669 108.164 108.800 0.054 0.000 2.418 154 G HA2 -0.312 3.691 3.960 0.072 0.000 0.217 154 G HA3 -0.312 3.691 3.960 0.072 0.000 0.217 154 G C 1.814 176.757 174.900 0.073 0.000 1.158 154 G CA 1.022 46.166 45.100 0.072 0.000 0.771 154 G HN 0.550 nan 8.290 nan 0.000 0.545 155 H N 0.340 119.406 119.070 -0.007 0.000 2.326 155 H HA 0.098 4.672 4.556 0.031 0.000 0.301 155 H C 2.434 177.746 175.328 -0.026 0.000 1.081 155 H CA 1.285 57.325 56.048 -0.014 0.000 1.334 155 H CB -0.149 29.600 29.762 -0.022 0.000 1.385 155 H HN 0.312 nan 8.280 nan 0.000 0.504 156 L N 0.085 121.321 121.223 0.020 0.000 2.027 156 L HA -0.142 4.241 4.340 0.072 0.000 0.206 156 L C 2.180 178.993 176.870 -0.094 0.000 1.074 156 L CA 1.084 55.880 54.840 -0.072 0.000 0.745 156 L CB -0.095 41.939 42.059 -0.041 0.000 0.898 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 M N -0.484 119.096 119.600 -0.033 0.000 2.506 157 M HA 0.178 4.701 4.480 0.072 0.000 0.260 157 M C 1.340 177.619 176.300 -0.035 0.000 1.104 157 M CA 0.976 56.264 55.300 -0.021 0.000 1.112 157 M CB -1.033 31.568 32.600 0.002 0.000 1.401 157 M HN 0.431 nan 8.290 nan 0.000 0.473 158 G N 1.559 110.328 108.800 -0.051 0.000 2.248 158 G HA2 -0.162 3.841 3.960 0.072 0.000 0.263 158 G HA3 -0.162 3.841 3.960 0.072 0.000 0.263 158 G C -0.160 174.744 174.900 0.007 0.000 1.082 158 G CA -0.110 44.964 45.100 -0.043 0.000 0.863 158 G HN 0.312 nan 8.290 nan 0.000 0.495 159 V N 1.146 121.081 119.914 0.035 0.000 2.427 159 V HA 0.302 4.465 4.120 0.072 0.000 0.268 159 V C -1.149 175.002 176.094 0.095 0.000 1.046 159 V CA -1.317 61.032 62.300 0.082 0.000 0.970 159 V CB 1.161 33.054 31.823 0.116 0.000 1.001 159 V HN 0.233 nan 8.190 nan 0.000 0.476 160 P HA 0.028 nan 4.420 nan 0.000 0.265 160 P C 0.829 178.186 177.300 0.094 0.000 1.187 160 P CA 0.002 63.149 63.100 0.078 0.000 0.766 160 P CB 0.491 32.233 31.700 0.070 0.000 0.820 161 Q N 2.553 122.397 119.800 0.073 0.000 2.096 161 Q HA -0.219 4.164 4.340 0.072 0.000 0.208 161 Q C 1.339 177.384 176.000 0.075 0.000 0.993 161 Q CA 2.013 57.860 55.803 0.072 0.000 0.862 161 Q CB -0.793 27.975 28.738 0.051 0.000 0.915 161 Q HN 0.663 nan 8.270 nan 0.000 0.416 162 D N -0.647 119.788 120.400 0.059 0.000 2.392 162 D HA -0.154 4.530 4.640 0.072 0.000 0.228 162 D C 0.979 177.309 176.300 0.049 0.000 1.003 162 D CA 0.538 54.565 54.000 0.045 0.000 0.917 162 D CB -0.104 40.714 40.800 0.030 0.000 0.890 162 D HN 0.221 nan 8.370 nan 0.000 0.532 163 R N -0.609 119.945 120.500 0.090 0.000 2.509 163 R HA 0.288 4.671 4.340 0.072 0.000 0.297 163 R C 2.055 178.483 176.300 0.214 0.000 0.951 163 R CA -0.354 55.806 56.100 0.101 0.000 1.103 163 R CB 0.545 30.930 30.300 0.141 0.000 1.283 163 R HN 0.012 nan 8.270 nan 0.000 0.534 164 R N 0.868 121.517 120.500 0.248 0.000 2.075 164 R HA -0.060 4.323 4.340 0.072 0.000 0.232 164 R C 1.028 177.557 176.300 0.381 0.000 1.126 164 R CA 1.295 57.629 56.100 0.390 0.000 0.963 164 R CB -0.051 30.405 30.300 0.261 0.000 0.858 164 R HN 0.152 nan 8.270 nan 0.000 0.435 165 D N 0.076 120.589 120.400 0.188 0.000 2.144 165 D HA -0.093 4.590 4.640 0.072 0.000 0.199 165 D C 1.909 178.247 176.300 0.064 0.000 0.984 165 D CA 1.406 55.483 54.000 0.129 0.000 0.834 165 D CB -0.366 40.465 40.800 0.052 0.000 0.955 165 D HN 0.377 nan 8.370 nan 0.000 0.465 166 G N -0.073 108.700 108.800 -0.046 0.000 2.485 166 G HA2 -0.252 3.751 3.960 0.072 0.000 0.221 166 G HA3 -0.252 3.751 3.960 0.072 0.000 0.221 166 G C 1.323 176.019 174.900 -0.340 0.000 1.115 166 G CA 0.296 45.256 45.100 -0.233 0.000 0.751 166 G HN 0.247 nan 8.290 nan 0.000 0.567 167 F N 0.314 120.190 119.950 -0.125 0.000 2.512 167 F HA 0.217 4.810 4.527 0.111 0.000 0.296 167 F C 2.746 178.405 175.800 -0.235 0.000 1.110 167 F CA 0.257 58.069 58.000 -0.312 0.000 1.446 167 F CB 0.009 38.547 39.000 -0.769 0.000 1.092 167 F HN -0.047 nan 8.300 nan 0.000 0.554 168 R N 0.745 121.325 120.500 0.134 0.000 2.143 168 R HA -0.255 4.128 4.340 0.072 0.000 0.239 168 R C 2.446 178.773 176.300 0.044 0.000 1.126 168 R CA 1.853 58.046 56.100 0.156 0.000 0.927 168 R CB -1.122 29.241 30.300 0.105 0.000 0.860 168 R HN 0.294 nan 8.270 nan 0.000 0.433 169 A N 0.888 123.706 122.820 -0.002 0.000 1.969 169 A HA -0.080 4.283 4.320 0.072 0.000 0.218 169 A C 2.217 179.803 177.584 0.002 0.000 1.169 169 A CA 1.131 53.161 52.037 -0.012 0.000 0.635 169 A CB -0.442 18.541 19.000 -0.028 0.000 0.810 169 A HN 0.197 nan 8.150 nan 0.000 0.445 170 L N -0.839 120.376 121.223 -0.013 0.000 2.072 170 L HA -0.099 4.284 4.340 0.072 0.000 0.205 170 L C 2.406 179.286 176.870 0.016 0.000 1.079 170 L CA 0.803 55.633 54.840 -0.017 0.000 0.752 170 L CB -0.578 41.448 42.059 -0.056 0.000 0.906 170 L HN 0.212 nan 8.230 nan 0.000 0.436 171 V N 0.148 120.087 119.914 0.041 0.000 2.515 171 V HA -0.278 3.885 4.120 0.072 0.000 0.250 171 V C 2.137 178.360 176.094 0.216 0.000 1.058 171 V CA 2.009 64.371 62.300 0.103 0.000 1.064 171 V CB -0.442 31.441 31.823 0.101 0.000 0.675 171 V HN 0.482 nan 8.190 nan 0.000 0.461 172 D N 0.714 121.211 120.400 0.160 0.000 2.117 172 D HA -0.124 4.559 4.640 0.072 0.000 0.197 172 D C 2.206 178.620 176.300 0.191 0.000 0.987 172 D CA 1.520 55.627 54.000 0.178 0.000 0.829 172 D CB -0.374 40.483 40.800 0.095 0.000 0.961 172 D HN 0.339 nan 8.370 nan 0.000 0.460 173 G N -0.105 108.764 108.800 0.114 0.000 2.432 173 G HA2 -0.218 3.785 3.960 0.072 0.000 0.219 173 G HA3 -0.218 3.785 3.960 0.072 0.000 0.219 173 G C 1.783 176.738 174.900 0.092 0.000 1.135 173 G CA 0.945 46.093 45.100 0.081 0.000 0.767 173 G HN 0.313 nan 8.290 nan 0.000 0.550 174 V N -0.032 119.938 119.914 0.093 0.000 2.469 174 V HA -0.096 4.067 4.120 0.072 0.000 0.251 174 V C 2.159 178.285 176.094 0.053 0.000 1.064 174 V CA 1.328 63.622 62.300 -0.010 0.000 1.066 174 V CB -0.494 31.227 31.823 -0.170 0.000 0.667 174 V HN 0.357 nan 8.190 nan 0.000 0.461 175 F N -0.966 119.089 119.950 0.175 0.000 2.727 175 F HA 0.250 4.818 4.527 0.069 0.000 0.302 175 F C 1.007 176.868 175.800 0.101 0.000 1.097 175 F CA -0.337 57.789 58.000 0.210 0.000 1.330 175 F CB 0.123 39.232 39.000 0.181 0.000 1.084 175 F HN 0.049 nan 8.300 nan 0.000 0.578 176 D N 0.991 121.514 120.400 0.205 0.000 2.416 176 D HA -0.005 4.678 4.640 0.072 0.000 0.240 176 D C 1.189 177.517 176.300 0.046 0.000 1.250 176 D CA 0.241 54.307 54.000 0.110 0.000 0.967 176 D CB 0.590 41.438 40.800 0.081 0.000 1.059 176 D HN 0.193 nan 8.370 nan 0.000 0.512 177 T N -0.603 113.963 114.554 0.020 0.000 3.215 177 T HA -0.078 4.315 4.350 0.072 0.000 0.254 177 T C 1.482 176.164 174.700 -0.030 0.000 1.149 177 T CA 0.646 62.723 62.100 -0.039 0.000 1.042 177 T CB -0.292 68.534 68.868 -0.071 0.000 0.966 177 T HN 0.330 nan 8.240 nan 0.000 0.534 178 T N -0.598 113.952 114.554 -0.007 0.000 3.060 178 T HA 0.367 4.760 4.350 0.072 0.000 0.249 178 T C 0.618 175.315 174.700 -0.005 0.000 1.079 178 T CA -0.506 61.590 62.100 -0.005 0.000 1.013 178 T CB -0.394 68.475 68.868 0.003 0.000 0.975 178 T HN 0.378 nan 8.240 nan 0.000 0.518 179 L N 3.352 124.571 121.223 -0.006 0.000 2.397 179 L HA 0.387 4.770 4.340 0.072 0.000 0.271 179 L C 0.467 177.330 176.870 -0.011 0.000 1.148 179 L CA -0.856 53.981 54.840 -0.005 0.000 0.825 179 L CB 0.361 42.418 42.059 -0.003 0.000 1.117 179 L HN 0.376 nan 8.230 nan 0.000 0.456 180 D N 0.807 121.206 120.400 -0.003 0.000 2.451 180 D HA -0.014 4.669 4.640 0.072 0.000 0.259 180 D C 0.704 177.006 176.300 0.002 0.000 1.201 180 D CA -0.560 53.441 54.000 0.002 0.000 1.028 180 D CB 0.517 41.322 40.800 0.008 0.000 1.095 180 D HN 0.390 nan 8.370 nan 0.000 0.539 181 Q N -0.010 119.798 119.800 0.014 0.000 2.077 181 Q HA -0.268 4.116 4.340 0.072 0.000 0.206 181 Q C 1.935 177.943 176.000 0.014 0.000 0.989 181 Q CA 2.362 58.177 55.803 0.019 0.000 0.853 181 Q CB -0.754 28.005 28.738 0.036 0.000 0.907 181 Q HN 0.679 nan 8.270 nan 0.000 0.418 182 A N 0.745 123.572 122.820 0.012 0.000 1.877 182 A HA -0.209 4.154 4.320 0.072 0.000 0.216 182 A C 1.930 179.519 177.584 0.008 0.000 1.186 182 A CA 1.736 53.779 52.037 0.010 0.000 0.620 182 A CB -0.542 18.463 19.000 0.008 0.000 0.822 182 A HN 0.557 nan 8.150 nan 0.000 0.443 183 E N -0.205 119.998 120.200 0.005 0.000 2.106 183 E HA -0.071 4.322 4.350 0.072 0.000 0.192 183 E C 2.280 178.881 176.600 0.002 0.000 0.984 183 E CA 0.900 57.302 56.400 0.003 0.000 0.806 183 E CB -0.288 29.413 29.700 0.002 0.000 0.750 183 E HN 0.620 nan 8.360 nan 0.000 0.458 184 A N 1.354 124.173 122.820 -0.001 0.000 1.898 184 A HA -0.266 4.097 4.320 0.072 0.000 0.216 184 A C 2.165 179.751 177.584 0.004 0.000 1.181 184 A CA 1.622 53.655 52.037 -0.005 0.000 0.620 184 A CB -0.533 18.456 19.000 -0.019 0.000 0.819 184 A HN 0.233 nan 8.150 nan 0.000 0.442 185 Q N -0.456 119.352 119.800 0.014 0.000 2.135 185 Q HA -0.143 4.240 4.340 0.072 0.000 0.204 185 Q C 2.118 178.135 176.000 0.028 0.000 0.981 185 Q CA 1.708 57.528 55.803 0.028 0.000 0.856 185 Q CB -0.342 28.412 28.738 0.027 0.000 0.902 185 Q HN 0.598 nan 8.270 nan 0.000 0.425 186 A N 1.216 124.046 122.820 0.016 0.000 1.898 186 A HA -0.213 4.150 4.320 0.072 0.000 0.216 186 A C 1.966 179.554 177.584 0.006 0.000 1.181 186 A CA 1.467 53.512 52.037 0.012 0.000 0.620 186 A CB -0.946 18.057 19.000 0.005 0.000 0.819 186 A HN 0.617 nan 8.150 nan 0.000 0.442 187 N N -0.494 118.205 118.700 -0.002 0.000 2.120 187 N HA -0.147 4.637 4.740 0.072 0.000 0.188 187 N C 1.626 177.118 175.510 -0.030 0.000 1.024 187 N CA 2.016 55.056 53.050 -0.017 0.000 0.852 187 N CB -0.192 38.286 38.487 -0.016 0.000 1.003 187 N HN 0.399 nan 8.380 nan 0.000 0.424 188 T N 0.843 115.386 114.554 -0.019 0.000 2.746 188 T HA -0.035 4.359 4.350 0.072 0.000 0.267 188 T C 1.964 176.693 174.700 0.049 0.000 1.039 188 T CA 1.352 63.433 62.100 -0.031 0.000 1.142 188 T CB -0.405 68.482 68.868 0.031 0.000 0.866 188 T HN 0.442 nan 8.240 nan 0.000 0.444 189 A N 1.710 124.586 122.820 0.094 0.000 1.902 189 A HA -0.130 4.233 4.320 0.072 0.000 0.217 189 A C 2.362 179.996 177.584 0.082 0.000 1.181 189 A CA 1.537 53.651 52.037 0.128 0.000 0.623 189 A CB -0.492 18.552 19.000 0.073 0.000 0.818 189 A HN 0.422 nan 8.150 nan 0.000 0.443 190 R N -1.235 119.277 120.500 0.020 0.000 2.096 190 R HA -0.077 4.306 4.340 0.072 0.000 0.235 190 R C 2.070 178.344 176.300 -0.043 0.000 1.127 190 R CA 1.292 57.382 56.100 -0.017 0.000 0.968 190 R CB -0.464 29.813 30.300 -0.038 0.000 0.861 190 R HN 0.485 nan 8.270 nan 0.000 0.440 191 L N -0.264 120.920 121.223 -0.065 0.000 2.056 191 L HA -0.142 4.242 4.340 0.072 0.000 0.207 191 L C 1.673 178.500 176.870 -0.072 0.000 1.078 191 L CA 1.712 56.486 54.840 -0.110 0.000 0.749 191 L CB -0.553 41.389 42.059 -0.196 0.000 0.901 191 L HN 0.134 nan 8.230 nan 0.000 0.433 192 Y N -0.050 120.251 120.300 0.002 0.000 2.274 192 Y HA -0.247 4.348 4.550 0.076 0.000 0.290 192 Y C 2.671 178.575 175.900 0.006 0.000 1.145 192 Y CA 1.439 59.547 58.100 0.013 0.000 1.203 192 Y CB -0.015 38.449 38.460 0.007 0.000 0.984 192 Y HN 0.407 nan 8.280 nan 0.000 0.533 193 E N 0.305 120.583 120.200 0.130 0.000 2.031 193 E HA -0.193 4.200 4.350 0.072 0.000 0.193 193 E C 2.139 178.744 176.600 0.007 0.000 0.994 193 E CA 1.976 58.408 56.400 0.054 0.000 0.800 193 E CB -0.115 29.592 29.700 0.012 0.000 0.752 193 E HN 0.327 nan 8.360 nan 0.000 0.447 194 V N -0.517 119.357 119.914 -0.067 0.000 2.626 194 V HA -0.158 4.005 4.120 0.072 0.000 0.252 194 V C 2.297 178.394 176.094 0.004 0.000 1.067 194 V CA 1.146 63.340 62.300 -0.177 0.000 1.081 194 V CB -0.637 30.851 31.823 -0.558 0.000 0.686 194 V HN 0.216 nan 8.190 nan 0.000 0.468 195 L N 0.043 121.350 121.223 0.141 0.000 2.072 195 L HA -0.058 4.325 4.340 0.072 0.000 0.205 195 L C 2.608 179.575 176.870 0.161 0.000 1.079 195 L CA 1.770 56.752 54.840 0.237 0.000 0.752 195 L CB -0.699 41.482 42.059 0.203 0.000 0.906 195 L HN 0.268 nan 8.230 nan 0.000 0.436 196 D N -0.234 120.244 120.400 0.130 0.000 2.144 196 D HA -0.197 4.486 4.640 0.072 0.000 0.199 196 D C 2.259 178.599 176.300 0.067 0.000 0.984 196 D CA 1.095 55.150 54.000 0.091 0.000 0.834 196 D CB -0.061 40.782 40.800 0.072 0.000 0.955 196 D HN 0.395 nan 8.370 nan 0.000 0.465 197 Q N -0.252 119.580 119.800 0.055 0.000 2.119 197 Q HA -0.104 4.279 4.340 0.072 0.000 0.201 197 Q C 2.184 178.221 176.000 0.061 0.000 0.972 197 Q CA 0.498 56.322 55.803 0.036 0.000 0.847 197 Q CB -0.056 28.682 28.738 -0.000 0.000 0.903 197 Q HN 0.181 nan 8.270 nan 0.000 0.433 198 L N 0.688 121.975 121.223 0.108 0.000 2.017 198 L HA -0.152 4.231 4.340 0.072 0.000 0.208 198 L C 1.922 178.847 176.870 0.092 0.000 1.073 198 L CA 1.597 56.520 54.840 0.138 0.000 0.745 198 L CB -0.337 41.868 42.059 0.244 0.000 0.894 198 L HN 0.189 nan 8.230 nan 0.000 0.432 199 I N -0.265 120.356 120.570 0.085 0.000 2.208 199 I HA -0.315 3.899 4.170 0.072 0.000 0.245 199 I C 2.601 178.746 176.117 0.046 0.000 1.097 199 I CA 1.239 62.575 61.300 0.061 0.000 1.363 199 I CB -0.686 37.351 38.000 0.062 0.000 1.051 199 I HN 0.390 nan 8.210 nan 0.000 0.413 200 A N 0.720 123.567 122.820 0.044 0.000 1.902 200 A HA -0.166 4.197 4.320 0.072 0.000 0.217 200 A C 2.549 180.151 177.584 0.030 0.000 1.181 200 A CA 1.897 53.953 52.037 0.032 0.000 0.623 200 A CB -0.853 18.163 19.000 0.027 0.000 0.818 200 A HN 0.434 nan 8.150 nan 0.000 0.443 201 A N -0.433 122.409 122.820 0.036 0.000 1.902 201 A HA -0.127 4.236 4.320 0.072 0.000 0.217 201 A C 2.042 179.644 177.584 0.031 0.000 1.181 201 A CA 1.758 53.815 52.037 0.034 0.000 0.623 201 A CB -0.308 18.718 19.000 0.042 0.000 0.818 201 A HN 0.341 nan 8.150 nan 0.000 0.443 202 K N -0.289 120.132 120.400 0.035 0.000 2.217 202 K HA 0.014 4.377 4.320 0.072 0.000 0.202 202 K C 2.035 178.648 176.600 0.021 0.000 1.051 202 K CA 0.632 56.936 56.287 0.027 0.000 0.952 202 K CB -0.309 32.208 32.500 0.029 0.000 0.736 202 K HN 0.441 nan 8.250 nan 0.000 0.453 203 R N 0.425 120.939 120.500 0.023 0.000 2.075 203 R HA -0.018 4.365 4.340 0.072 0.000 0.232 203 R C 2.223 178.532 176.300 0.015 0.000 1.126 203 R CA 1.291 57.402 56.100 0.018 0.000 0.963 203 R CB -0.238 30.073 30.300 0.020 0.000 0.858 203 R HN 0.150 nan 8.270 nan 0.000 0.435 204 A N 0.026 122.855 122.820 0.016 0.000 1.930 204 A HA -0.046 4.317 4.320 0.072 0.000 0.217 204 A C 0.892 178.483 177.584 0.012 0.000 1.175 204 A CA 1.308 53.353 52.037 0.013 0.000 0.627 204 A CB 0.159 19.168 19.000 0.014 0.000 0.815 204 A HN 0.229 nan 8.150 nan 0.000 0.443 205 T N 1.948 116.510 114.554 0.013 0.000 3.317 205 T HA 0.377 4.770 4.350 0.072 0.000 0.361 205 T C -2.845 171.860 174.700 0.009 0.000 1.499 205 T CA -1.049 61.057 62.100 0.011 0.000 1.529 205 T CB 1.398 70.273 68.868 0.012 0.000 0.997 205 T HN 0.272 nan 8.240 nan 0.000 0.624 206 P HA 0.521 nan 4.420 nan 0.000 0.272 206 P C 0.138 177.435 177.300 -0.004 0.000 1.240 206 P CA 0.014 63.115 63.100 0.002 0.000 0.791 206 P CB 1.135 32.836 31.700 0.002 0.000 0.978 207 G N -0.481 108.312 108.800 -0.011 0.000 2.788 207 G HA2 0.300 4.304 3.960 0.072 0.000 0.293 207 G HA3 0.300 4.304 3.960 0.072 0.000 0.293 207 G C -1.482 173.399 174.900 -0.031 0.000 1.392 207 G CA -0.379 44.709 45.100 -0.021 0.000 0.810 207 G HN 0.423 nan 8.290 nan 0.000 0.508 208 D N 0.558 120.932 120.400 -0.044 0.000 2.558 208 D HA 0.410 5.093 4.640 0.072 0.000 0.221 208 D C -0.558 175.694 176.300 -0.081 0.000 1.143 208 D CA -0.330 53.639 54.000 -0.052 0.000 1.010 208 D CB -0.364 40.407 40.800 -0.048 0.000 1.068 208 D HN 0.448 nan 8.370 nan 0.000 0.511 209 D N -0.075 120.283 120.400 -0.069 0.000 2.615 209 D HA 0.136 4.819 4.640 0.072 0.000 0.267 209 D C 0.776 177.045 176.300 -0.051 0.000 1.236 209 D CA -0.772 53.177 54.000 -0.085 0.000 0.839 209 D CB 0.561 41.306 40.800 -0.092 0.000 1.380 209 D HN -0.046 nan 8.370 nan 0.000 0.433 210 M N 0.104 119.676 119.600 -0.047 0.000 2.229 210 M HA -0.030 4.493 4.480 0.072 0.000 0.264 210 M C 1.343 177.646 176.300 0.004 0.000 1.063 210 M CA 1.946 57.239 55.300 -0.012 0.000 1.114 210 M CB -0.662 31.944 32.600 0.010 0.000 1.387 210 M HN 0.584 nan 8.290 nan 0.000 0.420 211 T N -0.282 114.271 114.554 -0.002 0.000 2.746 211 T HA -0.090 4.303 4.350 0.072 0.000 0.267 211 T C 1.874 176.579 174.700 0.009 0.000 1.039 211 T CA 1.809 63.914 62.100 0.008 0.000 1.142 211 T CB -0.350 68.521 68.868 0.006 0.000 0.866 211 T HN 0.443 nan 8.240 nan 0.000 0.444 212 S N 1.292 116.992 115.700 0.000 0.000 2.368 212 S HA 0.063 4.577 4.470 0.072 0.000 0.225 212 S C 2.033 176.636 174.600 0.004 0.000 1.030 212 S CA 0.763 58.965 58.200 0.002 0.000 0.999 212 S CB -0.436 62.760 63.200 -0.006 0.000 0.844 212 S HN 0.340 nan 8.310 nan 0.000 0.459 213 L N 0.937 122.161 121.223 0.002 0.000 2.046 213 L HA -0.087 4.296 4.340 0.072 0.000 0.208 213 L C 2.203 179.081 176.870 0.014 0.000 1.077 213 L CA 1.028 55.871 54.840 0.006 0.000 0.747 213 L CB -0.502 41.559 42.059 0.004 0.000 0.896 213 L HN 0.303 nan 8.230 nan 0.000 0.432 214 L N -0.611 120.624 121.223 0.019 0.000 2.056 214 L HA -0.227 4.156 4.340 0.072 0.000 0.207 214 L C 2.454 179.338 176.870 0.024 0.000 1.078 214 L CA 1.258 56.114 54.840 0.026 0.000 0.749 214 L CB -0.360 41.718 42.059 0.032 0.000 0.901 214 L HN 0.213 nan 8.230 nan 0.000 0.433 215 I N -0.061 120.523 120.570 0.022 0.000 2.226 215 I HA -0.293 3.920 4.170 0.072 0.000 0.245 215 I C 2.805 178.932 176.117 0.018 0.000 1.100 215 I CA 1.157 62.470 61.300 0.022 0.000 1.374 215 I CB -0.442 37.571 38.000 0.021 0.000 1.057 215 I HN 0.209 nan 8.210 nan 0.000 0.413 216 A N 0.743 123.572 122.820 0.014 0.000 1.940 216 A HA -0.186 4.177 4.320 0.072 0.000 0.219 216 A C 2.520 180.112 177.584 0.013 0.000 1.176 216 A CA 1.911 53.955 52.037 0.012 0.000 0.631 216 A CB -0.774 18.230 19.000 0.008 0.000 0.814 216 A HN 0.446 nan 8.150 nan 0.000 0.446 217 A N -0.772 122.057 122.820 0.015 0.000 1.969 217 A HA -0.120 4.244 4.320 0.072 0.000 0.218 217 A C 2.257 179.851 177.584 0.018 0.000 1.169 217 A CA 1.563 53.610 52.037 0.016 0.000 0.635 217 A CB -0.415 18.596 19.000 0.018 0.000 0.810 217 A HN 0.419 nan 8.150 nan 0.000 0.445 218 R N 0.115 120.627 120.500 0.020 0.000 2.119 218 R HA -0.071 4.312 4.340 0.072 0.000 0.222 218 R C 0.153 176.463 176.300 0.017 0.000 1.088 218 R CA 1.483 57.595 56.100 0.021 0.000 0.984 218 R CB -0.451 29.864 30.300 0.025 0.000 0.884 218 R HN 0.350 nan 8.270 nan 0.000 0.447 219 D N 1.356 121.765 120.400 0.016 0.000 2.349 219 D HA 0.051 4.734 4.640 0.072 0.000 0.224 219 D C 0.363 176.670 176.300 0.011 0.000 1.029 219 D CA 0.675 54.683 54.000 0.013 0.000 0.879 219 D CB -0.308 40.500 40.800 0.012 0.000 0.906 219 D HN 0.457 nan 8.370 nan 0.000 0.528 227 L N 1.017 122.253 121.223 0.023 0.000 2.614 227 L HA 0.618 5.001 4.340 0.072 0.000 0.264 227 L C 0.229 177.116 176.870 0.028 0.000 0.940 227 L CA 0.280 55.137 54.840 0.028 0.000 0.903 227 L CB 2.104 44.180 42.059 0.029 0.000 1.306 227 L HN 1.390 nan 8.230 nan 0.000 0.410 228 S N 3.908 119.627 115.700 0.031 0.000 2.624 228 S HA 0.547 5.060 4.470 0.072 0.000 0.263 228 S C -2.033 172.584 174.600 0.029 0.000 1.287 228 S CA -0.727 57.489 58.200 0.027 0.000 0.990 228 S CB 0.813 64.030 63.200 0.028 0.000 0.950 228 S HN 0.592 nan 8.310 nan 0.000 0.561 229 P HA -0.042 nan 4.420 nan 0.000 0.217 229 P C 0.978 178.293 177.300 0.026 0.000 1.150 229 P CA 1.172 64.284 63.100 0.020 0.000 0.832 229 P CB 0.007 31.711 31.700 0.008 0.000 0.787 230 E N -0.175 120.038 120.200 0.022 0.000 2.072 230 E HA -0.158 4.236 4.350 0.072 0.000 0.191 230 E C 1.917 178.557 176.600 0.066 0.000 0.985 230 E CA 1.134 57.552 56.400 0.030 0.000 0.801 230 E CB -0.810 28.905 29.700 0.025 0.000 0.750 230 E HN 0.400 nan 8.360 nan 0.000 0.452 231 E N 0.131 120.368 120.200 0.061 0.000 2.153 231 E HA -0.168 4.225 4.350 0.072 0.000 0.194 231 E C 1.940 178.582 176.600 0.070 0.000 0.988 231 E CA 0.634 57.077 56.400 0.071 0.000 0.811 231 E CB -0.091 29.646 29.700 0.061 0.000 0.746 231 E HN 0.109 nan 8.360 nan 0.000 0.466 232 L N 2.042 123.301 121.223 0.060 0.000 1.988 232 L HA -0.184 4.199 4.340 0.072 0.000 0.207 232 L C 2.438 179.353 176.870 0.074 0.000 1.071 232 L CA 1.857 56.732 54.840 0.058 0.000 0.744 232 L CB -0.431 41.657 42.059 0.048 0.000 0.893 232 L HN -0.019 nan 8.230 nan 0.000 0.433 233 R N -1.037 119.520 120.500 0.095 0.000 2.096 233 R HA -0.143 4.240 4.340 0.072 0.000 0.235 233 R C 1.589 177.990 176.300 0.167 0.000 1.127 233 R CA 1.720 57.907 56.100 0.145 0.000 0.968 233 R CB -1.177 29.240 30.300 0.196 0.000 0.861 233 R HN 0.336 nan 8.270 nan 0.000 0.440 234 D N 0.617 121.118 120.400 0.169 0.000 2.183 234 D HA -0.056 4.627 4.640 0.072 0.000 0.203 234 D C 1.601 177.940 176.300 0.066 0.000 0.969 234 D CA 1.525 55.613 54.000 0.146 0.000 0.842 234 D CB -0.178 40.719 40.800 0.161 0.000 0.957 234 D HN 0.263 nan 8.370 nan 0.000 0.484 235 T N 0.599 115.193 114.554 0.066 0.000 2.857 235 T HA 0.021 4.415 4.350 0.072 0.000 0.266 235 T C 2.136 176.846 174.700 0.017 0.000 1.048 235 T CA 0.364 62.492 62.100 0.047 0.000 1.139 235 T CB -0.055 68.847 68.868 0.057 0.000 0.874 235 T HN 0.114 nan 8.240 nan 0.000 0.455 236 L N 0.592 121.826 121.223 0.018 0.000 2.093 236 L HA 0.023 4.406 4.340 0.072 0.000 0.208 236 L C 2.426 179.252 176.870 -0.073 0.000 1.085 236 L CA 0.875 55.705 54.840 -0.016 0.000 0.755 236 L CB -0.508 41.553 42.059 0.004 0.000 0.904 236 L HN 0.251 nan 8.230 nan 0.000 0.435 237 L N -0.221 120.959 121.223 -0.071 0.000 2.012 237 L HA -0.257 4.127 4.340 0.072 0.000 0.210 237 L C 2.550 179.313 176.870 -0.178 0.000 1.073 237 L CA 1.291 56.039 54.840 -0.153 0.000 0.748 237 L CB -0.114 41.826 42.059 -0.197 0.000 0.891 237 L HN 0.203 nan 8.230 nan 0.000 0.431 238 L N -0.323 120.812 121.223 -0.147 0.000 1.994 238 L HA -0.243 4.140 4.340 0.072 0.000 0.208 238 L C 2.428 179.233 176.870 -0.109 0.000 1.071 238 L CA 1.993 56.730 54.840 -0.173 0.000 0.745 238 L CB -0.540 41.450 42.059 -0.115 0.000 0.892 238 L HN 0.251 nan 8.230 nan 0.000 0.431 239 M N -0.734 118.833 119.600 -0.056 0.000 2.117 239 M HA -0.159 4.364 4.480 0.072 0.000 0.262 239 M C 2.467 178.764 176.300 -0.005 0.000 1.065 239 M CA 1.748 57.046 55.300 -0.003 0.000 1.114 239 M CB -1.177 31.452 32.600 0.048 0.000 1.361 239 M HN 0.313 nan 8.290 nan 0.000 0.408 240 I N -0.331 120.183 120.570 -0.093 0.000 2.252 240 I HA -0.235 3.978 4.170 0.072 0.000 0.245 240 I C 2.384 178.462 176.117 -0.065 0.000 1.102 240 I CA 0.933 62.138 61.300 -0.158 0.000 1.385 240 I CB -0.359 37.334 38.000 -0.513 0.000 1.064 240 I HN 0.228 nan 8.210 nan 0.000 0.414 241 S N 0.845 116.488 115.700 -0.096 0.000 2.368 241 S HA -0.150 4.363 4.470 0.072 0.000 0.225 241 S C 2.247 176.915 174.600 0.113 0.000 1.030 241 S CA 1.328 59.529 58.200 0.003 0.000 0.999 241 S CB -0.340 62.816 63.200 -0.074 0.000 0.844 241 S HN 0.536 nan 8.310 nan 0.000 0.459 242 A N 1.241 124.097 122.820 0.061 0.000 1.972 242 A HA 0.083 4.446 4.320 0.072 0.000 0.219 242 A C 2.244 179.896 177.584 0.113 0.000 1.169 242 A CA 1.651 53.741 52.037 0.089 0.000 0.635 242 A CB -1.108 17.915 19.000 0.039 0.000 0.810 242 A HN 0.527 nan 8.150 nan 0.000 0.446 243 G N -2.704 106.183 108.800 0.144 0.000 2.494 243 G HA2 -0.013 3.990 3.960 0.072 0.000 0.216 243 G HA3 -0.013 3.990 3.960 0.072 0.000 0.216 243 G C 1.303 176.288 174.900 0.143 0.000 1.140 243 G CA 0.729 45.917 45.100 0.147 0.000 0.801 243 G HN 0.510 nan 8.290 nan 0.000 0.536 244 Y N -0.318 119.999 120.300 0.028 0.000 2.490 244 Y HA 0.203 4.797 4.550 0.073 0.000 0.285 244 Y C 2.512 178.463 175.900 0.084 0.000 1.117 244 Y CA 0.820 58.959 58.100 0.065 0.000 1.262 244 Y CB 0.535 39.035 38.460 0.065 0.000 1.043 244 Y HN 0.190 nan 8.280 nan 0.000 0.553 245 E N -1.077 119.203 120.200 0.134 0.000 2.538 245 E HA -0.060 4.333 4.350 0.072 0.000 0.188 245 E C 2.137 178.616 176.600 -0.202 0.000 1.014 245 E CA 1.054 57.421 56.400 -0.055 0.000 1.140 245 E CB -0.349 29.163 29.700 -0.314 0.000 1.262 245 E HN 0.162 nan 8.360 nan 0.000 0.488 246 T N 0.535 114.945 114.554 -0.240 0.000 2.620 246 T HA -0.191 4.202 4.350 0.072 0.000 0.267 246 T C 1.759 176.402 174.700 -0.096 0.000 1.044 246 T CA 3.044 65.044 62.100 -0.167 0.000 1.161 246 T CB -0.590 68.263 68.868 -0.026 0.000 0.862 246 T HN 0.214 nan 8.240 nan 0.000 0.438 247 T N 1.414 115.946 114.554 -0.037 0.000 2.803 247 T HA -0.089 4.304 4.350 0.072 0.000 0.269 247 T C 1.979 176.630 174.700 -0.080 0.000 1.052 247 T CA 1.326 63.416 62.100 -0.016 0.000 1.136 247 T CB -0.573 68.309 68.868 0.023 0.000 0.864 247 T HN 0.294 nan 8.240 nan 0.000 0.467 248 V N 2.632 122.453 119.914 -0.156 0.000 2.380 248 V HA -0.220 3.944 4.120 0.072 0.000 0.251 248 V C 2.364 178.313 176.094 -0.243 0.000 1.063 248 V CA 1.570 63.704 62.300 -0.277 0.000 1.055 248 V CB -0.562 30.908 31.823 -0.587 0.000 0.657 248 V HN 0.523 nan 8.190 nan 0.000 0.455 249 N N 0.019 118.594 118.700 -0.210 0.000 2.309 249 N HA -0.085 4.698 4.740 0.072 0.000 0.182 249 N C 1.735 177.193 175.510 -0.086 0.000 1.018 249 N CA 1.233 54.188 53.050 -0.158 0.000 0.876 249 N CB -0.171 38.215 38.487 -0.169 0.000 0.972 249 N HN 0.416 nan 8.380 nan 0.000 0.434 250 V N 1.676 121.550 119.914 -0.066 0.000 2.379 250 V HA -0.104 4.059 4.120 0.072 0.000 0.245 250 V C 2.295 178.395 176.094 0.010 0.000 1.044 250 V CA 0.988 63.275 62.300 -0.022 0.000 1.036 250 V CB -0.324 31.494 31.823 -0.008 0.000 0.664 250 V HN 0.184 nan 8.190 nan 0.000 0.453 251 I N 0.461 121.024 120.570 -0.012 0.000 2.226 251 I HA -0.221 3.992 4.170 0.072 0.000 0.245 251 I C 2.513 178.643 176.117 0.020 0.000 1.100 251 I CA 1.882 63.183 61.300 0.002 0.000 1.374 251 I CB -0.492 37.488 38.000 -0.034 0.000 1.057 251 I HN 0.398 nan 8.210 nan 0.000 0.413 252 D N 0.823 121.218 120.400 -0.008 0.000 2.087 252 D HA -0.232 4.451 4.640 0.072 0.000 0.192 252 D C 2.102 178.478 176.300 0.126 0.000 0.993 252 D CA 1.709 55.731 54.000 0.036 0.000 0.828 252 D CB -0.096 40.705 40.800 0.001 0.000 0.968 252 D HN 0.228 nan 8.370 nan 0.000 0.448 253 Q N 0.265 120.134 119.800 0.114 0.000 2.096 253 Q HA -0.096 4.288 4.340 0.072 0.000 0.204 253 Q C 2.267 178.365 176.000 0.163 0.000 0.982 253 Q CA 1.407 57.311 55.803 0.169 0.000 0.850 253 Q CB -0.633 28.174 28.738 0.114 0.000 0.901 253 Q HN 0.428 nan 8.270 nan 0.000 0.422 254 A N 0.490 123.387 122.820 0.129 0.000 1.877 254 A HA -0.130 4.233 4.320 0.072 0.000 0.216 254 A C 2.481 180.135 177.584 0.117 0.000 1.186 254 A CA 1.678 53.789 52.037 0.124 0.000 0.620 254 A CB -0.753 18.331 19.000 0.140 0.000 0.822 254 A HN 0.205 nan 8.150 nan 0.000 0.443 255 V N -0.160 119.850 119.914 0.159 0.000 2.295 255 V HA -0.279 3.884 4.120 0.072 0.000 0.246 255 V C 2.547 178.730 176.094 0.148 0.000 1.049 255 V CA 2.165 64.597 62.300 0.220 0.000 1.024 255 V CB -1.054 30.858 31.823 0.148 0.000 0.648 255 V HN 0.782 nan 8.190 nan 0.000 0.447 256 H N 0.326 119.410 119.070 0.023 0.000 2.387 256 H HA -0.169 4.429 4.556 0.071 0.000 0.299 256 H C 2.324 177.624 175.328 -0.047 0.000 1.099 256 H CA 2.187 58.212 56.048 -0.037 0.000 1.315 256 H CB -0.044 29.673 29.762 -0.075 0.000 1.380 256 H HN 0.418 nan 8.280 nan 0.000 0.513 257 T N 1.343 115.890 114.554 -0.013 0.000 2.777 257 T HA -0.077 4.316 4.350 0.072 0.000 0.266 257 T C 2.401 176.919 174.700 -0.303 0.000 1.040 257 T CA 1.092 63.049 62.100 -0.239 0.000 1.141 257 T CB -0.224 68.313 68.868 -0.551 0.000 0.868 257 T HN 0.244 nan 8.240 nan 0.000 0.444 258 L N 0.466 121.566 121.223 -0.204 0.000 2.201 258 L HA 0.042 4.425 4.340 0.072 0.000 0.212 258 L C 2.126 178.953 176.870 -0.072 0.000 1.105 258 L CA 0.863 55.603 54.840 -0.168 0.000 0.775 258 L CB -0.443 41.497 42.059 -0.199 0.000 0.913 258 L HN 0.263 nan 8.230 nan 0.000 0.440 259 L N -0.987 120.202 121.223 -0.058 0.000 2.446 259 L HA -0.007 4.376 4.340 0.072 0.000 0.219 259 L C 2.165 178.938 176.870 -0.161 0.000 1.116 259 L CA 1.010 55.811 54.840 -0.065 0.000 0.844 259 L CB -0.362 41.647 42.059 -0.083 0.000 0.970 259 L HN 0.377 nan 8.230 nan 0.000 0.457 260 T N -4.607 109.805 114.554 -0.236 0.000 2.985 260 T HA 0.169 4.562 4.350 0.072 0.000 0.254 260 T C 0.976 175.593 174.700 -0.138 0.000 1.021 260 T CA -0.317 61.658 62.100 -0.207 0.000 0.957 260 T CB 0.315 69.014 68.868 -0.281 0.000 1.047 260 T HN -0.026 nan 8.240 nan 0.000 0.511 261 R N 1.936 122.341 120.500 -0.157 0.000 2.651 261 R HA 0.305 4.688 4.340 0.072 0.000 0.282 261 R C -2.249 173.980 176.300 -0.119 0.000 1.565 261 R CA -2.176 53.842 56.100 -0.137 0.000 1.661 261 R CB 0.768 30.947 30.300 -0.203 0.000 1.189 261 R HN 0.244 nan 8.270 nan 0.000 0.621 262 P HA -0.187 nan 4.420 nan 0.000 0.217 262 P C 0.303 177.565 177.300 -0.064 0.000 1.148 262 P CA 1.151 64.215 63.100 -0.061 0.000 0.834 262 P CB 0.512 32.191 31.700 -0.036 0.000 0.783 263 D N -0.495 119.871 120.400 -0.058 0.000 2.178 263 D HA -0.146 4.537 4.640 0.072 0.000 0.201 263 D C 2.253 178.517 176.300 -0.061 0.000 0.980 263 D CA 1.007 54.977 54.000 -0.050 0.000 0.842 263 D CB -0.400 40.379 40.800 -0.034 0.000 0.948 263 D HN 0.199 nan 8.370 nan 0.000 0.472 264 Q N -0.118 119.641 119.800 -0.070 0.000 2.119 264 Q HA -0.070 4.313 4.340 0.072 0.000 0.201 264 Q C 2.282 178.204 176.000 -0.131 0.000 0.972 264 Q CA 0.384 56.150 55.803 -0.063 0.000 0.847 264 Q CB -0.474 28.233 28.738 -0.052 0.000 0.903 264 Q HN 0.292 nan 8.270 nan 0.000 0.433 265 L N 0.798 121.925 121.223 -0.160 0.000 2.093 265 L HA -0.016 4.367 4.340 0.072 0.000 0.208 265 L C 2.100 178.861 176.870 -0.182 0.000 1.085 265 L CA 1.922 56.632 54.840 -0.217 0.000 0.755 265 L CB -0.883 41.069 42.059 -0.179 0.000 0.904 265 L HN 0.112 nan 8.230 nan 0.000 0.435 266 A N -0.552 122.198 122.820 -0.117 0.000 1.933 266 A HA -0.165 4.198 4.320 0.072 0.000 0.218 266 A C 2.265 179.778 177.584 -0.117 0.000 1.175 266 A CA 1.876 53.857 52.037 -0.093 0.000 0.628 266 A CB -0.854 18.109 19.000 -0.061 0.000 0.814 266 A HN 0.503 nan 8.150 nan 0.000 0.444 267 L N -0.603 120.545 121.223 -0.125 0.000 2.083 267 L HA -0.168 4.215 4.340 0.072 0.000 0.209 267 L C 2.502 179.255 176.870 -0.195 0.000 1.083 267 L CA 1.022 55.784 54.840 -0.129 0.000 0.752 267 L CB -0.511 41.486 42.059 -0.104 0.000 0.899 267 L HN 0.262 nan 8.230 nan 0.000 0.433 268 V N -0.235 119.503 119.914 -0.294 0.000 2.307 268 V HA -0.244 3.919 4.120 0.072 0.000 0.245 268 V C 2.542 178.418 176.094 -0.363 0.000 1.045 268 V CA 1.663 63.677 62.300 -0.476 0.000 1.024 268 V CB -0.603 30.686 31.823 -0.889 0.000 0.651 268 V HN 0.416 nan 8.190 nan 0.000 0.449 269 R N 0.193 120.540 120.500 -0.255 0.000 2.120 269 R HA -0.132 4.251 4.340 0.072 0.000 0.234 269 R C 2.227 178.463 176.300 -0.106 0.000 1.123 269 R CA 1.163 57.179 56.100 -0.141 0.000 0.975 269 R CB -0.290 29.965 30.300 -0.075 0.000 0.866 269 R HN 0.485 nan 8.270 nan 0.000 0.446 270 K N -0.591 119.744 120.400 -0.110 0.000 2.432 270 K HA 0.029 4.392 4.320 0.072 0.000 0.196 270 K C 0.954 177.503 176.600 -0.085 0.000 1.038 270 K CA 0.655 56.894 56.287 -0.080 0.000 0.986 270 K CB 0.457 32.914 32.500 -0.070 0.000 0.782 270 K HN 0.401 nan 8.250 nan 0.000 0.485 271 G N 1.562 110.290 108.800 -0.120 0.000 2.141 271 G HA2 -0.282 3.722 3.960 0.072 0.000 0.242 271 G HA3 -0.282 3.722 3.960 0.072 0.000 0.242 271 G C 0.489 175.329 174.900 -0.100 0.000 0.982 271 G CA 0.428 45.461 45.100 -0.112 0.000 0.662 271 G HN 0.414 nan 8.290 nan 0.000 0.527 272 E N -0.845 119.292 120.200 -0.104 0.000 2.216 272 E HA 0.258 4.651 4.350 0.072 0.000 0.192 272 E C 1.295 177.839 176.600 -0.092 0.000 0.988 272 E CA 1.232 57.581 56.400 -0.084 0.000 0.834 272 E CB 0.345 30.000 29.700 -0.074 0.000 0.772 272 E HN 1.036 nan 8.360 nan 0.000 0.479 273 V N -1.764 118.072 119.914 -0.130 0.000 3.078 273 V HA 0.515 4.678 4.120 0.072 0.000 0.311 273 V C -0.174 175.804 176.094 -0.192 0.000 1.138 273 V CA -0.920 61.303 62.300 -0.129 0.000 1.007 273 V CB 1.751 33.504 31.823 -0.117 0.000 1.045 273 V HN 0.063 nan 8.190 nan 0.000 0.432 274 T N -1.395 113.071 114.554 -0.146 0.000 2.923 274 T HA 0.461 4.854 4.350 0.072 0.000 0.281 274 T C 0.391 175.007 174.700 -0.139 0.000 0.995 274 T CA -0.141 61.859 62.100 -0.168 0.000 0.985 274 T CB 1.403 70.252 68.868 -0.033 0.000 1.114 274 T HN 0.813 nan 8.240 nan 0.000 0.548 275 W N 0.043 121.349 121.300 0.011 0.000 2.402 275 W HA 0.107 4.814 4.660 0.078 0.000 0.286 275 W C 2.803 179.345 176.519 0.038 0.000 1.221 275 W CA 0.473 57.829 57.345 0.018 0.000 1.257 275 W CB -0.396 29.081 29.460 0.029 0.000 1.120 275 W HN 0.904 nan 8.180 nan 0.000 0.551 276 A N 0.350 123.321 122.820 0.251 0.000 1.902 276 A HA -0.219 4.144 4.320 0.072 0.000 0.217 276 A C 1.666 179.329 177.584 0.132 0.000 1.181 276 A CA 2.054 54.199 52.037 0.179 0.000 0.623 276 A CB -0.779 18.303 19.000 0.137 0.000 0.818 276 A HN 0.147 nan 8.150 nan 0.000 0.443 277 D N -0.229 120.219 120.400 0.080 0.000 2.144 277 D HA -0.101 4.582 4.640 0.072 0.000 0.199 277 D C 2.049 178.376 176.300 0.045 0.000 0.984 277 D CA 1.400 55.420 54.000 0.033 0.000 0.834 277 D CB -0.387 40.402 40.800 -0.017 0.000 0.955 277 D HN 0.229 nan 8.370 nan 0.000 0.465 278 V N 0.730 120.710 119.914 0.111 0.000 2.427 278 V HA -0.181 3.982 4.120 0.072 0.000 0.248 278 V C 2.634 178.867 176.094 0.232 0.000 1.051 278 V CA 0.910 63.340 62.300 0.216 0.000 1.048 278 V CB -0.289 31.692 31.823 0.263 0.000 0.666 278 V HN 0.053 nan 8.190 nan 0.000 0.456 279 V N -0.362 119.669 119.914 0.195 0.000 2.358 279 V HA -0.168 3.996 4.120 0.072 0.000 0.246 279 V C 2.596 178.743 176.094 0.089 0.000 1.047 279 V CA 1.658 64.054 62.300 0.160 0.000 1.035 279 V CB -0.545 31.381 31.823 0.171 0.000 0.658 279 V HN 0.525 nan 8.190 nan 0.000 0.452 280 E N 0.007 120.258 120.200 0.085 0.000 2.106 280 E HA -0.229 4.164 4.350 0.072 0.000 0.192 280 E C 2.194 178.740 176.600 -0.089 0.000 0.984 280 E CA 1.330 57.766 56.400 0.061 0.000 0.806 280 E CB -0.174 29.595 29.700 0.116 0.000 0.750 280 E HN 0.674 nan 8.360 nan 0.000 0.458 281 E N 0.281 120.384 120.200 -0.161 0.000 2.152 281 E HA -0.071 4.323 4.350 0.072 0.000 0.192 281 E C 1.804 178.235 176.600 -0.281 0.000 0.983 281 E CA 1.275 57.421 56.400 -0.423 0.000 0.818 281 E CB -0.134 29.038 29.700 -0.881 0.000 0.758 281 E HN 0.065 nan 8.360 nan 0.000 0.467 282 T N 0.652 115.236 114.554 0.050 0.000 2.777 282 T HA -0.041 4.352 4.350 0.072 0.000 0.266 282 T C 1.727 176.426 174.700 -0.002 0.000 1.040 282 T CA 1.073 63.328 62.100 0.259 0.000 1.141 282 T CB -0.181 68.843 68.868 0.259 0.000 0.868 282 T HN 0.138 nan 8.240 nan 0.000 0.444 283 L N 0.464 121.563 121.223 -0.206 0.000 2.131 283 L HA -0.048 4.336 4.340 0.072 0.000 0.210 283 L C 2.830 179.365 176.870 -0.560 0.000 1.092 283 L CA 1.209 55.746 54.840 -0.505 0.000 0.759 283 L CB -0.397 41.133 42.059 -0.882 0.000 0.903 283 L HN 0.157 nan 8.230 nan 0.000 0.435 284 R N -1.071 119.166 120.500 -0.439 0.000 2.057 284 R HA -0.143 4.241 4.340 0.072 0.000 0.224 284 R C 2.500 178.715 176.300 -0.142 0.000 1.136 284 R CA 1.021 56.945 56.100 -0.294 0.000 0.968 284 R CB -0.281 29.815 30.300 -0.340 0.000 0.863 284 R HN 0.384 nan 8.270 nan 0.000 0.433 285 H N -0.222 118.746 119.070 -0.169 0.000 2.357 285 H HA 0.012 4.610 4.556 0.071 0.000 0.301 285 H C -0.171 175.222 175.328 0.108 0.000 1.082 285 H CA 1.034 57.074 56.048 -0.013 0.000 1.342 285 H CB 0.643 30.459 29.762 0.091 0.000 1.389 285 H HN 0.131 nan 8.280 nan 0.000 0.511 286 E N 0.964 121.237 120.200 0.122 0.000 3.626 286 E HA 0.216 4.609 4.350 0.072 0.000 0.245 286 E C -2.649 173.952 176.600 0.003 0.000 1.236 286 E CA -1.816 54.642 56.400 0.096 0.000 1.072 286 E CB 1.747 31.560 29.700 0.188 0.000 1.309 286 E HN 0.450 nan 8.360 nan 0.000 0.400 287 P HA 0.024 nan 4.420 nan 0.000 0.269 287 P C 0.676 177.917 177.300 -0.097 0.000 1.209 287 P CA 0.076 63.098 63.100 -0.129 0.000 0.776 287 P CB 1.295 32.915 31.700 -0.134 0.000 0.876 288 A N 3.112 125.863 122.820 -0.114 0.000 2.015 288 A HA 0.018 4.381 4.320 0.072 0.000 0.219 288 A C 0.990 178.556 177.584 -0.031 0.000 1.163 288 A CA 1.189 53.173 52.037 -0.088 0.000 0.646 288 A CB -0.428 18.519 19.000 -0.089 0.000 0.806 288 A HN 0.437 nan 8.150 nan 0.000 0.448 289 V N 0.674 120.601 119.914 0.022 0.000 2.350 289 V HA 0.175 4.338 4.120 0.072 0.000 0.285 289 V C 0.519 176.661 176.094 0.080 0.000 1.014 289 V CA -0.524 61.847 62.300 0.117 0.000 0.831 289 V CB 1.288 33.252 31.823 0.235 0.000 1.000 289 V HN 0.472 nan 8.190 nan 0.000 0.433 290 K N 2.416 122.815 120.400 -0.003 0.000 2.116 290 K HA 0.141 4.504 4.320 0.072 0.000 0.203 290 K C 0.283 176.629 176.600 -0.424 0.000 1.052 290 K CA 0.838 57.022 56.287 -0.171 0.000 0.952 290 K CB 0.136 32.520 32.500 -0.195 0.000 0.729 290 K HN 0.648 nan 8.250 nan 0.000 0.446 291 H N -0.495 118.573 119.070 -0.003 0.000 2.806 291 H HA 0.233 4.832 4.556 0.072 0.000 0.367 291 H C -1.410 173.834 175.328 -0.139 0.000 1.136 291 H CA -0.808 55.174 56.048 -0.111 0.000 1.178 291 H CB 2.011 31.704 29.762 -0.115 0.000 1.718 291 H HN -0.110 nan 8.280 nan 0.000 0.540 292 L N 5.427 126.594 121.223 -0.093 0.000 2.324 292 L HA 0.345 4.728 4.340 0.072 0.000 0.274 292 L C -2.656 174.167 176.870 -0.078 0.000 1.012 292 L CA -1.670 53.146 54.840 -0.039 0.000 0.859 292 L CB 1.552 43.637 42.059 0.043 0.000 1.224 292 L HN 0.400 nan 8.230 nan 0.000 0.429 293 P HA 0.448 nan 4.420 nan 0.000 0.292 293 P C -1.206 176.170 177.300 0.127 0.000 1.287 293 P CA -0.539 62.554 63.100 -0.011 0.000 0.800 293 P CB 2.652 34.331 31.700 -0.035 0.000 0.945 294 L N 3.065 124.261 121.223 -0.044 0.000 2.622 294 L HA 0.546 4.929 4.340 0.072 0.000 0.258 294 L C -0.903 175.568 176.870 -0.664 0.000 0.996 294 L CA -0.671 54.001 54.840 -0.279 0.000 0.858 294 L CB 2.282 44.234 42.059 -0.179 0.000 1.449 294 L HN 0.317 nan 8.230 nan 0.000 0.411 295 R N 1.025 120.987 120.500 -0.896 0.000 2.888 295 R HA 0.771 5.155 4.340 0.072 0.000 0.266 295 R C -1.801 173.681 176.300 -1.363 0.000 1.020 295 R CA -0.742 54.748 56.100 -1.017 0.000 0.963 295 R CB 2.256 32.275 30.300 -0.468 0.000 1.197 295 R HN 0.560 nan 8.270 nan 0.000 0.481 296 Y N -0.916 119.298 120.300 -0.142 0.000 2.524 296 Y HA 0.547 5.140 4.550 0.071 0.000 0.347 296 Y C -0.274 175.581 175.900 -0.076 0.000 1.005 296 Y CA -1.316 56.709 58.100 -0.125 0.000 1.025 296 Y CB 1.870 40.270 38.460 -0.100 0.000 1.275 296 Y HN 0.613 nan 8.280 nan 0.000 0.460 297 A N 1.351 124.224 122.820 0.088 0.000 2.354 297 A HA 0.444 4.807 4.320 0.072 0.000 0.281 297 A C 0.592 178.177 177.584 0.003 0.000 1.174 297 A CA -0.391 51.658 52.037 0.020 0.000 0.828 297 A CB 0.098 19.115 19.000 0.028 0.000 1.099 297 A HN 0.797 nan 8.150 nan 0.000 0.516 298 V N 2.248 122.098 119.914 -0.106 0.000 2.667 298 V HA 0.010 4.173 4.120 0.072 0.000 0.252 298 V C 1.374 177.426 176.094 -0.069 0.000 1.065 298 V CA 2.201 64.383 62.300 -0.196 0.000 1.083 298 V CB -0.627 30.961 31.823 -0.392 0.000 0.692 298 V HN 0.940 nan 8.190 nan 0.000 0.468 299 T N -1.888 112.641 114.554 -0.043 0.000 2.816 299 T HA 0.302 4.695 4.350 0.072 0.000 0.299 299 T C -1.660 173.029 174.700 -0.018 0.000 1.230 299 T CA -0.724 61.365 62.100 -0.019 0.000 1.007 299 T CB 1.646 70.501 68.868 -0.022 0.000 1.289 299 T HN 0.089 nan 8.240 nan 0.000 0.508 300 D N 1.597 121.988 120.400 -0.015 0.000 2.488 300 D HA 0.324 5.007 4.640 0.072 0.000 0.238 300 D C -0.219 176.050 176.300 -0.052 0.000 1.138 300 D CA 0.771 54.754 54.000 -0.028 0.000 0.873 300 D CB 0.253 41.038 40.800 -0.025 0.000 1.183 300 D HN 0.395 nan 8.370 nan 0.000 0.458 301 I N 1.335 121.855 120.570 -0.085 0.000 2.466 301 I HA 0.380 4.593 4.170 0.072 0.000 0.289 301 I C -0.039 175.988 176.117 -0.149 0.000 1.026 301 I CA -1.075 60.159 61.300 -0.111 0.000 1.078 301 I CB 1.924 39.848 38.000 -0.128 0.000 1.249 301 I HN 0.282 nan 8.210 nan 0.000 0.429 302 A N 7.459 130.204 122.820 -0.124 0.000 2.409 302 A HA 0.651 5.015 4.320 0.072 0.000 0.262 302 A C -0.394 177.091 177.584 -0.164 0.000 1.113 302 A CA -0.171 51.786 52.037 -0.132 0.000 0.790 302 A CB 0.344 19.289 19.000 -0.091 0.000 1.046 302 A HN 0.692 nan 8.150 nan 0.000 0.496 303 L N 3.216 124.321 121.223 -0.197 0.000 2.375 303 L HA 0.313 4.696 4.340 0.072 0.000 0.268 303 L C -1.349 175.444 176.870 -0.128 0.000 1.058 303 L CA -1.916 52.800 54.840 -0.207 0.000 0.803 303 L CB 1.535 43.413 42.059 -0.303 0.000 1.212 303 L HN 0.505 nan 8.230 nan 0.000 0.451 304 P HA -0.175 nan 4.420 nan 0.000 0.218 304 P C 0.386 177.658 177.300 -0.048 0.000 1.146 304 P CA 1.043 64.104 63.100 -0.066 0.000 0.813 304 P CB 0.041 31.709 31.700 -0.053 0.000 0.778 305 D N -2.512 117.860 120.400 -0.046 0.000 2.328 305 D HA 0.122 4.806 4.640 0.072 0.000 0.221 305 D C 1.414 177.696 176.300 -0.030 0.000 1.072 305 D CA 0.482 54.468 54.000 -0.024 0.000 0.850 305 D CB -0.636 40.163 40.800 -0.001 0.000 0.922 305 D HN 0.220 nan 8.370 nan 0.000 0.516 306 G N 0.124 108.894 108.800 -0.051 0.000 2.213 306 G HA2 -0.289 3.714 3.960 0.072 0.000 0.236 306 G HA3 -0.289 3.714 3.960 0.072 0.000 0.236 306 G C 0.513 175.378 174.900 -0.057 0.000 0.991 306 G CA -0.111 44.961 45.100 -0.047 0.000 0.629 306 G HN 0.436 nan 8.290 nan 0.000 0.517 307 R N 0.334 120.792 120.500 -0.070 0.000 2.652 307 R HA 0.581 4.964 4.340 0.072 0.000 0.271 307 R C -0.256 175.952 176.300 -0.153 0.000 1.129 307 R CA 0.644 56.700 56.100 -0.075 0.000 1.200 307 R CB 0.386 30.667 30.300 -0.032 0.000 1.146 307 R HN 0.186 nan 8.270 nan 0.000 0.581 308 T N 1.192 115.659 114.554 -0.145 0.000 2.861 308 T HA 0.396 4.789 4.350 0.072 0.000 0.287 308 T C -0.087 174.475 174.700 -0.229 0.000 1.003 308 T CA -0.601 61.391 62.100 -0.180 0.000 0.977 308 T CB 1.180 69.997 68.868 -0.085 0.000 0.996 308 T HN 0.324 nan 8.240 nan 0.000 0.448 309 I N 2.973 123.344 120.570 -0.330 0.000 2.281 309 I HA 0.388 4.601 4.170 0.072 0.000 0.293 309 I C 0.964 177.055 176.117 -0.043 0.000 1.085 309 I CA -0.661 60.457 61.300 -0.303 0.000 1.257 309 I CB 0.527 38.267 38.000 -0.434 0.000 1.430 309 I HN 0.705 nan 8.210 nan 0.000 0.489 310 A N 7.154 130.022 122.820 0.080 0.000 2.445 310 A HA 0.189 4.552 4.320 0.072 0.000 0.242 310 A C 0.642 178.281 177.584 0.093 0.000 1.075 310 A CA -0.296 51.782 52.037 0.070 0.000 0.777 310 A CB 0.229 19.276 19.000 0.078 0.000 1.013 310 A HN 0.835 nan 8.150 nan 0.000 0.493 311 R N 0.784 121.323 120.500 0.066 0.000 2.537 311 R HA 0.263 4.646 4.340 0.072 0.000 0.281 311 R C 1.273 177.652 176.300 0.131 0.000 0.988 311 R CA 1.505 57.651 56.100 0.077 0.000 1.077 311 R CB -0.223 30.109 30.300 0.055 0.000 0.932 311 R HN 1.780 nan 8.270 nan 0.000 0.409 312 G N 2.618 111.520 108.800 0.171 0.000 2.199 312 G HA2 -0.275 3.728 3.960 0.072 0.000 0.254 312 G HA3 -0.275 3.728 3.960 0.072 0.000 0.254 312 G C -0.186 174.915 174.900 0.336 0.000 0.982 312 G CA 0.286 45.541 45.100 0.258 0.000 0.632 312 G HN 0.654 nan 8.290 nan 0.000 0.529 313 E N 1.453 121.829 120.200 0.294 0.000 2.343 313 E HA 0.414 4.807 4.350 0.072 0.000 0.269 313 E C -2.406 174.359 176.600 0.275 0.000 1.047 313 E CA -1.776 54.847 56.400 0.371 0.000 0.874 313 E CB 1.137 31.123 29.700 0.477 0.000 1.033 313 E HN 0.193 nan 8.360 nan 0.000 0.409 314 P HA 0.202 nan 4.420 nan 0.000 0.276 314 P C -0.699 176.602 177.300 0.001 0.000 1.244 314 P CA -0.012 63.011 63.100 -0.128 0.000 0.801 314 P CB 0.687 32.164 31.700 -0.371 0.000 1.006 315 I N 1.843 122.302 120.570 -0.186 0.000 2.478 315 I HA 0.300 4.513 4.170 0.072 0.000 0.287 315 I C -0.809 175.202 176.117 -0.176 0.000 1.042 315 I CA -0.842 60.412 61.300 -0.076 0.000 1.067 315 I CB 1.813 39.753 38.000 -0.099 0.000 1.233 315 I HN 0.117 nan 8.210 nan 0.000 0.431 316 L N 6.862 128.023 121.223 -0.104 0.000 2.276 316 L HA 0.682 5.065 4.340 0.072 0.000 0.286 316 L C 0.236 177.028 176.870 -0.129 0.000 1.024 316 L CA -0.121 54.637 54.840 -0.136 0.000 0.826 316 L CB 1.244 43.227 42.059 -0.126 0.000 1.211 316 L HN 0.683 nan 8.230 nan 0.000 0.422 317 A N 3.560 126.232 122.820 -0.245 0.000 2.396 317 A HA 0.460 4.823 4.320 0.072 0.000 0.279 317 A C 0.296 177.601 177.584 -0.464 0.000 1.165 317 A CA -0.094 51.688 52.037 -0.425 0.000 0.824 317 A CB -0.125 18.427 19.000 -0.746 0.000 1.100 317 A HN 0.728 nan 8.150 nan 0.000 0.516 318 S N 3.035 118.611 115.700 -0.207 0.000 3.158 318 S HA 0.236 4.749 4.470 0.072 0.000 0.215 318 S C 0.520 175.073 174.600 -0.079 0.000 1.359 318 S CA -0.334 57.828 58.200 -0.064 0.000 0.974 318 S CB -0.530 62.779 63.200 0.182 0.000 1.336 318 S HN 0.712 nan 8.310 nan 0.000 0.488 319 Y N 1.475 121.762 120.300 -0.022 0.000 2.128 319 Y HA -0.311 4.282 4.550 0.071 0.000 0.284 319 Y C 2.663 178.541 175.900 -0.037 0.000 1.154 319 Y CA 0.954 59.059 58.100 0.007 0.000 1.149 319 Y CB -0.243 38.228 38.460 0.018 0.000 0.976 319 Y HN 0.675 nan 8.280 nan 0.000 0.505 320 A N 0.402 123.236 122.820 0.022 0.000 1.883 320 A HA -0.212 4.151 4.320 0.072 0.000 0.217 320 A C 2.404 179.767 177.584 -0.369 0.000 1.186 320 A CA 1.935 53.900 52.037 -0.120 0.000 0.624 320 A CB -1.221 17.764 19.000 -0.026 0.000 0.822 320 A HN 0.446 nan 8.150 nan 0.000 0.444 321 A N -0.375 122.243 122.820 -0.337 0.000 1.930 321 A HA 0.215 4.578 4.320 0.072 0.000 0.217 321 A C 2.475 180.057 177.584 -0.004 0.000 1.175 321 A CA 1.942 53.814 52.037 -0.275 0.000 0.627 321 A CB -0.920 18.094 19.000 0.024 0.000 0.815 321 A HN 1.052 nan 8.150 nan 0.000 0.443 322 A N 0.284 123.176 122.820 0.120 0.000 1.930 322 A HA -0.164 4.200 4.320 0.072 0.000 0.217 322 A C 1.789 179.637 177.584 0.440 0.000 1.175 322 A CA 1.673 53.878 52.037 0.281 0.000 0.627 322 A CB -0.594 18.569 19.000 0.272 0.000 0.815 322 A HN 0.505 nan 8.150 nan 0.000 0.443 323 N N -0.223 118.662 118.700 0.309 0.000 2.443 323 N HA -0.081 4.702 4.740 0.072 0.000 0.184 323 N C 1.179 176.781 175.510 0.153 0.000 1.037 323 N CA 0.873 54.063 53.050 0.234 0.000 0.896 323 N CB -0.232 38.279 38.487 0.041 0.000 0.959 323 N HN 0.522 nan 8.380 nan 0.000 0.442 324 R N -0.371 120.208 120.500 0.132 0.000 2.546 324 R HA 0.108 4.491 4.340 0.072 0.000 0.320 324 R C -0.059 176.353 176.300 0.187 0.000 1.021 324 R CA -0.290 55.871 56.100 0.101 0.000 1.088 324 R CB 0.203 30.492 30.300 -0.018 0.000 1.278 324 R HN 0.232 nan 8.270 nan 0.000 0.557 325 H N 3.161 122.367 119.070 0.226 0.000 2.929 325 H HA 0.033 4.631 4.556 0.071 0.000 0.317 325 H C -1.450 174.001 175.328 0.204 0.000 1.031 325 H CA -1.430 54.740 56.048 0.203 0.000 1.466 325 H CB 1.421 31.319 29.762 0.227 0.000 1.482 325 H HN -0.001 nan 8.280 nan 0.000 0.561 326 P HA -0.127 nan 4.420 nan 0.000 0.223 326 P C 0.489 177.911 177.300 0.203 0.000 1.144 326 P CA 0.999 64.157 63.100 0.096 0.000 0.783 326 P CB 0.498 32.185 31.700 -0.021 0.000 0.771 327 D N -2.680 117.962 120.400 0.403 0.000 2.350 327 D HA -0.018 4.665 4.640 0.072 0.000 0.213 327 D C 1.318 177.769 176.300 0.251 0.000 1.031 327 D CA 0.238 54.408 54.000 0.283 0.000 0.861 327 D CB -0.358 40.601 40.800 0.264 0.000 0.926 327 D HN 0.113 nan 8.370 nan 0.000 0.520 328 W N 0.669 122.007 121.300 0.064 0.000 2.678 328 W HA 0.134 4.837 4.660 0.070 0.000 0.282 328 W C -0.038 176.261 176.519 -0.368 0.000 1.137 328 W CA 0.801 58.042 57.345 -0.174 0.000 1.515 328 W CB 0.171 29.537 29.460 -0.157 0.000 1.101 328 W HN -0.140 nan 8.180 nan 0.000 0.564 329 H N 0.857 120.039 119.070 0.188 0.000 2.589 329 H HA 0.283 4.882 4.556 0.072 0.000 0.351 329 H C -0.696 174.653 175.328 0.036 0.000 1.074 329 H CA -0.576 55.473 56.048 0.001 0.000 1.203 329 H CB 1.491 31.171 29.762 -0.137 0.000 1.558 329 H HN -0.103 nan 8.280 nan 0.000 0.522 330 E N 0.998 121.273 120.200 0.125 0.000 2.343 330 E HA -0.008 4.386 4.350 0.072 0.000 0.269 330 E C -0.153 176.485 176.600 0.062 0.000 1.047 330 E CA -0.298 56.150 56.400 0.080 0.000 0.874 330 E CB 0.812 30.543 29.700 0.052 0.000 1.033 330 E HN 0.585 nan 8.360 nan 0.000 0.409 331 D N 1.606 122.035 120.400 0.048 0.000 2.701 331 D HA -0.264 4.419 4.640 0.072 0.000 0.235 331 D C 0.722 177.044 176.300 0.036 0.000 1.155 331 D CA 0.766 54.786 54.000 0.033 0.000 0.649 331 D CB -0.921 39.889 40.800 0.016 0.000 1.050 331 D HN 0.569 nan 8.370 nan 0.000 0.425 332 A N 0.325 123.182 122.820 0.061 0.000 2.032 332 A HA -0.216 4.147 4.320 0.072 0.000 0.221 332 A C 1.788 179.416 177.584 0.073 0.000 1.165 332 A CA 1.768 53.842 52.037 0.063 0.000 0.645 332 A CB -0.076 18.990 19.000 0.110 0.000 0.807 332 A HN 0.431 nan 8.150 nan 0.000 0.453 333 D N -0.439 120.007 120.400 0.078 0.000 2.349 333 D HA 0.044 4.727 4.640 0.072 0.000 0.224 333 D C -0.076 176.358 176.300 0.223 0.000 1.029 333 D CA 0.565 54.636 54.000 0.119 0.000 0.879 333 D CB 0.019 40.841 40.800 0.038 0.000 0.906 333 D HN 0.271 nan 8.370 nan 0.000 0.528 334 T N 0.676 115.296 114.554 0.110 0.000 2.829 334 T HA 0.246 4.639 4.350 0.072 0.000 0.282 334 T C -0.262 174.361 174.700 -0.128 0.000 0.990 334 T CA -0.609 61.507 62.100 0.026 0.000 1.028 334 T CB 1.312 70.181 68.868 0.002 0.000 0.951 334 T HN -0.086 nan 8.240 nan 0.000 0.460 335 F N 3.596 123.263 119.950 -0.472 0.000 2.445 335 F HA 0.391 4.960 4.527 0.069 0.000 0.359 335 F C 0.132 175.774 175.800 -0.262 0.000 1.101 335 F CA -0.283 57.377 58.000 -0.566 0.000 1.177 335 F CB 0.467 39.081 39.000 -0.644 0.000 1.110 335 F HN 0.418 nan 8.300 nan 0.000 0.522 336 D N 4.998 125.143 120.400 -0.424 0.000 2.375 336 D HA 0.287 4.970 4.640 0.072 0.000 0.241 336 D C 0.133 176.233 176.300 -0.333 0.000 1.361 336 D CA -0.236 53.635 54.000 -0.215 0.000 0.995 336 D CB 1.477 42.189 40.800 -0.146 0.000 1.312 336 D HN 0.582 nan 8.370 nan 0.000 0.576 337 A N 2.457 125.152 122.820 -0.209 0.000 2.209 337 A HA -0.014 4.349 4.320 0.072 0.000 0.212 337 A C 1.747 179.259 177.584 -0.119 0.000 1.158 337 A CA 1.510 53.441 52.037 -0.175 0.000 0.742 337 A CB -0.484 18.517 19.000 0.001 0.000 0.790 337 A HN 0.581 nan 8.150 nan 0.000 0.472 338 T N -2.734 111.760 114.554 -0.100 0.000 3.129 338 T HA 0.146 4.539 4.350 0.072 0.000 0.251 338 T C 0.806 175.462 174.700 -0.073 0.000 1.117 338 T CA -0.401 61.654 62.100 -0.074 0.000 1.034 338 T CB -0.387 68.447 68.868 -0.056 0.000 0.968 338 T HN 0.425 nan 8.240 nan 0.000 0.526 339 R N 1.555 121.994 120.500 -0.101 0.000 2.523 339 R HA 0.068 4.451 4.340 0.072 0.000 0.281 339 R C 1.164 177.435 176.300 -0.049 0.000 0.969 339 R CA 0.459 56.510 56.100 -0.082 0.000 1.093 339 R CB 0.239 30.464 30.300 -0.125 0.000 0.917 339 R HN 0.213 nan 8.270 nan 0.000 0.408 340 T N 1.298 115.838 114.554 -0.024 0.000 2.896 340 T HA -0.024 4.369 4.350 0.072 0.000 0.263 340 T C 0.708 175.410 174.700 0.004 0.000 1.050 340 T CA 0.700 62.794 62.100 -0.009 0.000 1.140 340 T CB 0.394 69.261 68.868 -0.002 0.000 0.877 340 T HN 0.229 nan 8.240 nan 0.000 0.457 341 V N 2.819 122.743 119.914 0.016 0.000 2.334 341 V HA 0.266 4.429 4.120 0.072 0.000 0.267 341 V C 0.514 176.636 176.094 0.047 0.000 1.040 341 V CA -0.288 62.036 62.300 0.040 0.000 0.866 341 V CB 1.157 33.003 31.823 0.039 0.000 1.019 341 V HN 0.330 nan 8.190 nan 0.000 0.468 342 K N 2.535 122.950 120.400 0.026 0.000 2.358 342 K HA 0.171 4.534 4.320 0.072 0.000 0.200 342 K C 0.523 177.130 176.600 0.012 0.000 1.030 342 K CA -0.204 56.076 56.287 -0.011 0.000 1.097 342 K CB 0.539 33.039 32.500 0.000 0.000 0.862 342 K HN 0.854 nan 8.250 nan 0.000 0.534 343 E N 2.936 123.154 120.200 0.031 0.000 2.442 343 E HA -0.049 4.344 4.350 0.072 0.000 0.262 343 E C -0.078 176.435 176.600 -0.145 0.000 1.004 343 E CA 0.261 56.670 56.400 0.015 0.000 0.928 343 E CB 0.144 29.986 29.700 0.237 0.000 0.937 343 E HN 0.263 nan 8.360 nan 0.000 0.446 344 H N 0.181 119.281 119.070 0.050 0.000 2.960 344 H HA 0.298 4.896 4.556 0.070 0.000 0.323 344 H C -0.683 174.811 175.328 0.276 0.000 1.326 344 H CA -1.174 54.870 56.048 -0.006 0.000 1.124 344 H CB 0.708 30.389 29.762 -0.134 0.000 1.853 344 H HN 0.471 nan 8.280 nan 0.000 0.536 345 L N 1.037 122.505 121.223 0.409 0.000 3.066 345 L HA 0.318 4.701 4.340 0.072 0.000 0.265 345 L C 1.940 178.683 176.870 -0.211 0.000 1.232 345 L CA 0.286 55.195 54.840 0.115 0.000 1.031 345 L CB 0.315 42.459 42.059 0.143 0.000 1.379 345 L HN 0.789 nan 8.230 nan 0.000 0.563 346 A N 0.077 122.941 122.820 0.074 0.000 1.978 346 A HA -0.120 4.243 4.320 0.072 0.000 0.220 346 A C 1.669 178.978 177.584 -0.457 0.000 1.170 346 A CA 1.585 53.441 52.037 -0.301 0.000 0.636 346 A CB -0.432 18.206 19.000 -0.603 0.000 0.810 346 A HN 0.471 nan 8.150 nan 0.000 0.448 347 F N -1.039 118.776 119.950 -0.225 0.000 2.664 347 F HA 0.411 4.978 4.527 0.067 0.000 0.303 347 F C 1.543 176.929 175.800 -0.690 0.000 1.092 347 F CA 0.326 58.006 58.000 -0.533 0.000 1.305 347 F CB 0.330 38.778 39.000 -0.920 0.000 1.054 347 F HN 0.501 nan 8.300 nan 0.000 0.565 348 G N 0.423 108.951 108.800 -0.454 0.000 2.587 348 G HA2 -0.178 3.825 3.960 0.072 0.000 0.212 348 G HA3 -0.178 3.825 3.960 0.072 0.000 0.212 348 G C -1.288 173.724 174.900 0.188 0.000 1.327 348 G CA -0.556 44.385 45.100 -0.265 0.000 0.898 348 G HN 0.463 nan 8.290 nan 0.000 0.551 349 H N -0.131 119.080 119.070 0.235 0.000 3.123 349 H HA 0.561 5.160 4.556 0.071 0.000 0.346 349 H C 0.461 175.943 175.328 0.257 0.000 1.138 349 H CA 0.999 57.243 56.048 0.326 0.000 1.273 349 H CB 1.286 31.161 29.762 0.188 0.000 1.926 349 H HN 2.746 nan 8.280 nan 0.000 0.524 350 G N 1.605 110.258 108.800 -0.245 0.000 2.512 350 G HA2 -0.240 3.763 3.960 0.072 0.000 0.210 350 G HA3 -0.240 3.763 3.960 0.072 0.000 0.210 350 G C 1.109 176.011 174.900 0.003 0.000 1.295 350 G CA 0.464 45.471 45.100 -0.155 0.000 0.934 350 G HN 1.164 nan 8.290 nan 0.000 0.554 351 V N -2.647 117.256 119.914 -0.018 0.000 2.594 351 V HA -0.067 4.097 4.120 0.072 0.000 0.253 351 V C 1.945 178.043 176.094 0.006 0.000 1.069 351 V CA 2.691 64.975 62.300 -0.026 0.000 1.082 351 V CB -0.769 30.986 31.823 -0.114 0.000 0.680 351 V HN 0.747 nan 8.190 nan 0.000 0.469 352 H N -1.078 118.034 119.070 0.070 0.000 2.539 352 H HA 0.267 4.864 4.556 0.069 0.000 0.269 352 H C 0.675 176.114 175.328 0.185 0.000 0.980 352 H CA -0.447 55.665 56.048 0.107 0.000 1.152 352 H CB -0.016 29.729 29.762 -0.028 0.000 1.407 352 H HN 0.554 nan 8.280 nan 0.000 0.564 353 F N 2.207 122.240 119.950 0.139 0.000 2.579 353 F HA -0.152 4.418 4.527 0.071 0.000 0.397 353 F C 0.951 176.809 175.800 0.097 0.000 1.027 353 F CA -0.224 57.843 58.000 0.111 0.000 1.217 353 F CB 0.268 39.288 39.000 0.032 0.000 0.986 353 F HN 0.145 nan 8.300 nan 0.000 0.551 354 C N 8.857 127.981 119.300 -0.294 0.000 1.912 354 C HA -0.130 4.373 4.460 0.072 0.000 0.414 354 C C 1.761 176.694 174.990 -0.095 0.000 1.545 354 C CA -0.143 58.783 59.018 -0.154 0.000 1.468 354 C CB -1.809 25.823 27.740 -0.180 0.000 2.697 354 C HN 0.994 nan 8.230 nan 0.000 0.597 355 L N 6.172 127.341 121.223 -0.090 0.000 2.141 355 L HA 0.162 4.545 4.340 0.072 0.000 0.209 355 L C 2.266 178.911 176.870 -0.375 0.000 1.094 355 L CA 2.413 57.132 54.840 -0.203 0.000 0.763 355 L CB -0.614 41.253 42.059 -0.320 0.000 0.908 355 L HN 0.890 nan 8.230 nan 0.000 0.437 356 G N -2.047 106.524 108.800 -0.381 0.000 2.985 356 G HA2 0.098 4.101 3.960 0.072 0.000 0.209 356 G HA3 0.098 4.101 3.960 0.072 0.000 0.209 356 G C 1.559 176.389 174.900 -0.116 0.000 1.165 356 G CA 0.487 45.453 45.100 -0.224 0.000 0.776 356 G HN 0.549 nan 8.290 nan 0.000 0.541 357 A N 2.548 125.153 122.820 -0.358 0.000 1.896 357 A HA -0.121 4.242 4.320 0.072 0.000 0.220 357 A C 1.037 178.459 177.584 -0.269 0.000 1.206 357 A CA 2.128 53.697 52.037 -0.779 0.000 0.647 357 A CB -1.215 17.155 19.000 -1.049 0.000 0.828 357 A HN 0.405 nan 8.150 nan 0.000 0.455 358 P HA -0.127 nan 4.420 nan 0.000 0.217 358 P C 1.654 179.002 177.300 0.080 0.000 1.150 358 P CA 1.206 64.328 63.100 0.037 0.000 0.832 358 P CB -0.145 31.596 31.700 0.068 0.000 0.787 359 L N 0.176 121.474 121.223 0.124 0.000 2.072 359 L HA 0.037 4.421 4.340 0.072 0.000 0.205 359 L C 2.569 179.509 176.870 0.117 0.000 1.079 359 L CA 1.900 56.821 54.840 0.136 0.000 0.752 359 L CB -1.621 40.572 42.059 0.224 0.000 0.906 359 L HN -0.102 nan 8.230 nan 0.000 0.436 360 A N -0.357 122.539 122.820 0.127 0.000 1.877 360 A HA -0.230 4.133 4.320 0.072 0.000 0.216 360 A C 2.432 180.118 177.584 0.169 0.000 1.186 360 A CA 1.836 53.967 52.037 0.157 0.000 0.620 360 A CB -0.561 18.583 19.000 0.240 0.000 0.822 360 A HN 0.475 nan 8.150 nan 0.000 0.443 361 R N -1.437 119.176 120.500 0.190 0.000 2.091 361 R HA -0.136 4.247 4.340 0.072 0.000 0.238 361 R C 2.362 178.741 176.300 0.131 0.000 1.136 361 R CA 1.825 58.042 56.100 0.196 0.000 0.959 361 R CB -0.383 30.039 30.300 0.204 0.000 0.856 361 R HN 0.685 nan 8.270 nan 0.000 0.437 362 M N 0.841 120.502 119.600 0.101 0.000 2.117 362 M HA -0.192 4.331 4.480 0.072 0.000 0.262 362 M C 1.692 178.022 176.300 0.050 0.000 1.065 362 M CA 1.750 57.092 55.300 0.071 0.000 1.114 362 M CB 0.043 32.675 32.600 0.055 0.000 1.361 362 M HN 0.112 nan 8.290 nan 0.000 0.408 363 E N -0.623 119.608 120.200 0.052 0.000 2.058 363 E HA -0.219 4.174 4.350 0.072 0.000 0.194 363 E C 1.886 178.497 176.600 0.019 0.000 0.997 363 E CA 1.897 58.314 56.400 0.028 0.000 0.801 363 E CB -0.243 29.479 29.700 0.036 0.000 0.746 363 E HN 0.415 nan 8.360 nan 0.000 0.450 364 V N 1.345 121.287 119.914 0.046 0.000 2.358 364 V HA -0.258 3.905 4.120 0.072 0.000 0.246 364 V C 2.750 178.855 176.094 0.019 0.000 1.047 364 V CA 2.134 64.457 62.300 0.039 0.000 1.035 364 V CB -1.149 30.719 31.823 0.076 0.000 0.658 364 V HN 0.503 nan 8.190 nan 0.000 0.452 365 T N -1.024 113.559 114.554 0.049 0.000 2.746 365 T HA -0.174 4.219 4.350 0.072 0.000 0.267 365 T C 1.920 176.572 174.700 -0.080 0.000 1.039 365 T CA 1.601 63.726 62.100 0.042 0.000 1.142 365 T CB -0.541 68.396 68.868 0.115 0.000 0.866 365 T HN 0.348 nan 8.240 nan 0.000 0.444 366 L N 1.012 122.204 121.223 -0.052 0.000 2.046 366 L HA 0.019 4.403 4.340 0.072 0.000 0.208 366 L C 3.389 180.178 176.870 -0.136 0.000 1.077 366 L CA 1.270 56.059 54.840 -0.085 0.000 0.747 366 L CB -0.848 41.186 42.059 -0.042 0.000 0.896 366 L HN 0.413 nan 8.230 nan 0.000 0.432 367 A N 0.206 122.963 122.820 -0.105 0.000 1.883 367 A HA -0.188 4.175 4.320 0.072 0.000 0.217 367 A C 2.240 179.722 177.584 -0.169 0.000 1.186 367 A CA 1.479 53.453 52.037 -0.105 0.000 0.624 367 A CB -0.732 18.231 19.000 -0.061 0.000 0.822 367 A HN 0.346 nan 8.150 nan 0.000 0.444 368 L N -0.898 120.180 121.223 -0.240 0.000 2.017 368 L HA -0.236 4.147 4.340 0.072 0.000 0.208 368 L C 2.723 179.105 176.870 -0.813 0.000 1.073 368 L CA 2.009 56.605 54.840 -0.405 0.000 0.745 368 L CB -0.631 41.132 42.059 -0.493 0.000 0.894 368 L HN 0.636 nan 8.230 nan 0.000 0.432 369 E N -0.254 119.317 120.200 -1.049 0.000 2.058 369 E HA -0.278 4.115 4.350 0.072 0.000 0.194 369 E C 2.333 178.753 176.600 -0.301 0.000 0.997 369 E CA 1.740 57.618 56.400 -0.869 0.000 0.801 369 E CB -0.020 29.387 29.700 -0.489 0.000 0.746 369 E HN 0.305 nan 8.360 nan 0.000 0.450 370 S N -0.275 115.294 115.700 -0.218 0.000 2.355 370 S HA -0.149 4.364 4.470 0.072 0.000 0.222 370 S C 1.971 176.510 174.600 -0.102 0.000 1.031 370 S CA 1.090 59.217 58.200 -0.120 0.000 0.993 370 S CB -0.361 62.781 63.200 -0.096 0.000 0.859 370 S HN 0.347 nan 8.310 nan 0.000 0.453 371 L N 0.642 121.801 121.223 -0.107 0.000 1.970 371 L HA 0.077 4.460 4.340 0.072 0.000 0.212 371 L C 1.902 178.702 176.870 -0.117 0.000 1.071 371 L CA 2.063 56.849 54.840 -0.090 0.000 0.751 371 L CB -0.973 40.968 42.059 -0.198 0.000 0.889 371 L HN 0.394 nan 8.230 nan 0.000 0.432 372 F N -0.371 119.549 119.950 -0.050 0.000 2.502 372 F HA 0.060 4.629 4.527 0.069 0.000 0.298 372 F C 2.309 178.152 175.800 0.072 0.000 1.111 372 F CA 0.915 58.954 58.000 0.065 0.000 1.445 372 F CB -0.901 38.200 39.000 0.169 0.000 1.081 372 F HN 0.204 nan 8.300 nan 0.000 0.558 373 G N -0.549 108.334 108.800 0.138 0.000 2.408 373 G HA2 -0.196 3.807 3.960 0.072 0.000 0.215 373 G HA3 -0.196 3.807 3.960 0.072 0.000 0.215 373 G C 1.717 176.586 174.900 -0.052 0.000 1.156 373 G CA 0.343 45.492 45.100 0.082 0.000 0.793 373 G HN 0.154 nan 8.290 nan 0.000 0.535 374 R N -0.355 120.024 120.500 -0.201 0.000 2.100 374 R HA 0.195 4.578 4.340 0.072 0.000 0.220 374 R C -0.088 175.791 176.300 -0.702 0.000 1.091 374 R CA 0.377 56.164 56.100 -0.520 0.000 0.986 374 R CB -0.224 29.591 30.300 -0.807 0.000 0.888 374 R HN 0.280 nan 8.270 nan 0.000 0.444 375 F N 1.270 121.176 119.950 -0.073 0.000 2.453 375 F HA 0.389 4.957 4.527 0.069 0.000 0.358 375 F C -1.599 174.172 175.800 -0.048 0.000 1.129 375 F CA -2.223 55.715 58.000 -0.103 0.000 1.200 375 F CB 1.948 40.800 39.000 -0.246 0.000 1.431 375 F HN -0.004 nan 8.300 nan 0.000 0.503 376 P HA -0.117 nan 4.420 nan 0.000 0.225 376 P C 0.224 177.626 177.300 0.169 0.000 1.148 376 P CA 1.218 64.428 63.100 0.183 0.000 0.779 376 P CB 0.415 32.196 31.700 0.134 0.000 0.780 377 D N -0.541 119.942 120.400 0.138 0.000 2.388 377 D HA 0.106 4.789 4.640 0.072 0.000 0.221 377 D C 0.636 176.964 176.300 0.047 0.000 1.133 377 D CA -0.453 53.607 54.000 0.100 0.000 0.831 377 D CB -0.492 40.369 40.800 0.102 0.000 0.962 377 D HN 0.099 nan 8.370 nan 0.000 0.502 378 L N 2.304 123.539 121.223 0.020 0.000 2.559 378 L HA 0.064 4.447 4.340 0.072 0.000 0.282 378 L C 0.389 177.232 176.870 -0.044 0.000 1.232 378 L CA 0.736 55.513 54.840 -0.106 0.000 0.885 378 L CB 0.111 42.002 42.059 -0.280 0.000 1.131 378 L HN 0.151 nan 8.230 nan 0.000 0.498 379 R N 3.647 124.096 120.500 -0.084 0.000 2.692 379 R HA 0.495 4.878 4.340 0.072 0.000 0.269 379 R C -1.571 174.681 176.300 -0.080 0.000 1.030 379 R CA -1.158 54.910 56.100 -0.053 0.000 0.882 379 R CB 0.491 30.773 30.300 -0.029 0.000 1.250 379 R HN 0.516 nan 8.270 nan 0.000 0.465 380 L N 1.900 123.079 121.223 -0.073 0.000 2.490 380 L HA 0.137 4.520 4.340 0.072 0.000 0.274 380 L C 1.728 178.562 176.870 -0.059 0.000 1.201 380 L CA 0.349 55.144 54.840 -0.075 0.000 0.869 380 L CB 0.988 42.999 42.059 -0.079 0.000 1.123 380 L HN 1.039 nan 8.230 nan 0.000 0.484 381 A N 2.215 125.001 122.820 -0.057 0.000 1.933 381 A HA -0.147 4.216 4.320 0.072 0.000 0.218 381 A C 0.758 178.323 177.584 -0.031 0.000 1.175 381 A CA 1.676 53.685 52.037 -0.046 0.000 0.628 381 A CB -0.175 18.798 19.000 -0.045 0.000 0.814 381 A HN 0.803 nan 8.150 nan 0.000 0.444 382 D N -2.911 117.473 120.400 -0.026 0.000 2.337 382 D HA 0.339 5.022 4.640 0.072 0.000 0.238 382 D C -2.445 173.848 176.300 -0.012 0.000 1.331 382 D CA -1.508 52.483 54.000 -0.016 0.000 0.967 382 D CB 1.118 41.913 40.800 -0.009 0.000 1.382 382 D HN -0.118 nan 8.370 nan 0.000 0.549 383 P HA -0.056 nan 4.420 nan 0.000 0.218 383 P C 0.992 178.293 177.300 0.002 0.000 1.146 383 P CA 1.043 64.133 63.100 -0.017 0.000 0.813 383 P CB 0.380 32.066 31.700 -0.023 0.000 0.778 384 A N -0.626 122.197 122.820 0.005 0.000 2.123 384 A HA -0.066 4.297 4.320 0.072 0.000 0.214 384 A C 1.193 178.789 177.584 0.019 0.000 1.152 384 A CA 0.110 52.154 52.037 0.012 0.000 0.728 384 A CB -0.834 18.171 19.000 0.008 0.000 0.814 384 A HN 0.197 nan 8.150 nan 0.000 0.464 385 E N 0.922 121.133 120.200 0.018 0.000 2.290 385 E HA 0.400 4.793 4.350 0.072 0.000 0.277 385 E C -0.011 176.612 176.600 0.038 0.000 1.035 385 E CA 0.273 56.687 56.400 0.022 0.000 0.873 385 E CB 0.415 30.123 29.700 0.014 0.000 1.029 385 E HN 0.401 nan 8.360 nan 0.000 0.419 386 E N 5.313 125.538 120.200 0.041 0.000 2.259 386 E HA 0.253 4.646 4.350 0.072 0.000 0.281 386 E C -0.517 176.118 176.600 0.058 0.000 1.037 386 E CA -0.300 56.134 56.400 0.057 0.000 0.854 386 E CB 0.525 30.255 29.700 0.050 0.000 1.051 386 E HN 0.510 nan 8.360 nan 0.000 0.409 387 L N 5.090 126.362 121.223 0.081 0.000 2.272 387 L HA 0.347 4.730 4.340 0.072 0.000 0.284 387 L C -1.875 175.073 176.870 0.129 0.000 1.045 387 L CA -1.863 53.031 54.840 0.089 0.000 0.842 387 L CB 1.332 43.414 42.059 0.038 0.000 1.224 387 L HN 0.562 nan 8.230 nan 0.000 0.430 388 P HA 0.154 nan 4.420 nan 0.000 0.269 388 P C -2.638 174.665 177.300 0.004 0.000 1.215 388 P CA -1.068 62.053 63.100 0.036 0.000 0.780 388 P CB 0.109 31.822 31.700 0.023 0.000 0.898 389 P HA 0.066 nan 4.420 nan 0.000 0.277 389 P C -0.123 177.122 177.300 -0.093 0.000 1.240 389 P CA -0.250 62.762 63.100 -0.147 0.000 0.798 389 P CB 0.661 32.246 31.700 -0.192 0.000 0.979 390 V N 4.049 123.897 119.914 -0.109 0.000 2.694 390 V HA -0.015 4.148 4.120 0.072 0.000 0.306 390 V C -1.736 174.333 176.094 -0.042 0.000 1.054 390 V CA -0.588 61.683 62.300 -0.049 0.000 1.161 390 V CB -0.382 31.413 31.823 -0.048 0.000 0.916 390 V HN 0.550 nan 8.190 nan 0.000 0.490 391 P HA 0.171 nan 4.420 nan 0.000 0.256 391 P C -0.532 176.774 177.300 0.010 0.000 1.688 391 P CA 0.570 63.667 63.100 -0.004 0.000 1.162 391 P CB 0.247 31.951 31.700 0.008 0.000 1.870 392 S N 1.974 117.672 115.700 -0.004 0.000 2.535 392 S HA 0.287 4.800 4.470 0.072 0.000 0.272 392 S C 0.147 174.748 174.600 0.002 0.000 1.149 392 S CA -0.585 57.628 58.200 0.021 0.000 0.888 392 S CB 0.874 64.122 63.200 0.080 0.000 1.110 392 S HN 0.146 nan 8.310 nan 0.000 0.463 393 L N 5.281 126.507 121.223 0.005 0.000 2.418 393 L HA 0.461 4.844 4.340 0.072 0.000 0.218 393 L C 1.118 178.039 176.870 0.085 0.000 1.125 393 L CA 1.399 56.255 54.840 0.026 0.000 0.835 393 L CB -0.360 41.681 42.059 -0.031 0.000 0.953 393 L HN 0.821 nan 8.230 nan 0.000 0.454 394 I N -1.999 118.600 120.570 0.048 0.000 2.681 394 I HA 0.037 4.250 4.170 0.072 0.000 0.247 394 I C 0.899 177.091 176.117 0.125 0.000 1.091 394 I CA 0.030 61.378 61.300 0.080 0.000 1.442 394 I CB -0.244 37.767 38.000 0.018 0.000 1.219 394 I HN -0.084 nan 8.210 nan 0.000 0.451 395 S N 2.190 117.993 115.700 0.171 0.000 2.549 395 S HA 0.080 4.593 4.470 0.072 0.000 0.279 395 S C 0.041 174.583 174.600 -0.096 0.000 1.321 395 S CA -0.050 58.171 58.200 0.035 0.000 1.054 395 S CB 0.301 63.494 63.200 -0.011 0.000 0.899 395 S HN 0.253 nan 8.310 nan 0.000 0.497 396 N N 1.643 120.245 118.700 -0.163 0.000 2.626 396 N HA 0.564 5.347 4.740 0.072 0.000 0.249 396 N C -0.341 174.993 175.510 -0.293 0.000 1.021 396 N CA -0.231 52.641 53.050 -0.296 0.000 0.886 396 N CB 0.625 38.933 38.487 -0.300 0.000 1.149 396 N HN 0.726 nan 8.380 nan 0.000 0.517 397 G N 0.850 109.454 108.800 -0.327 0.000 2.645 397 G HA2 0.330 4.333 3.960 0.072 0.000 0.292 397 G HA3 0.330 4.333 3.960 0.072 0.000 0.292 397 G C -1.698 172.974 174.900 -0.380 0.000 1.415 397 G CA -0.661 44.252 45.100 -0.312 0.000 0.785 397 G HN 0.536 nan 8.290 nan 0.000 0.483 398 H N -0.005 118.979 119.070 -0.143 0.000 2.472 398 H HA 0.380 4.978 4.556 0.070 0.000 0.335 398 H C 1.210 176.498 175.328 -0.066 0.000 1.136 398 H CA -0.375 55.601 56.048 -0.119 0.000 1.264 398 H CB 2.134 31.811 29.762 -0.142 0.000 1.486 398 H HN 0.475 nan 8.280 nan 0.000 0.517 399 Q N 1.292 121.137 119.800 0.074 0.000 2.226 399 Q HA -0.066 4.317 4.340 0.072 0.000 0.204 399 Q C 0.048 176.095 176.000 0.078 0.000 0.975 399 Q CA 1.160 57.001 55.803 0.062 0.000 0.866 399 Q CB 0.293 29.058 28.738 0.045 0.000 0.915 399 Q HN 0.562 nan 8.270 nan 0.000 0.440 400 R N -0.958 119.588 120.500 0.076 0.000 2.710 400 R HA 0.533 4.916 4.340 0.072 0.000 0.270 400 R C -1.632 174.680 176.300 0.021 0.000 1.021 400 R CA -0.896 55.234 56.100 0.050 0.000 0.889 400 R CB 0.885 31.206 30.300 0.034 0.000 1.243 400 R HN -0.045 nan 8.270 nan 0.000 0.464 401 L N 1.596 122.818 121.223 -0.003 0.000 2.502 401 L HA 0.449 4.832 4.340 0.072 0.000 0.249 401 L C -2.778 174.067 176.870 -0.042 0.000 1.446 401 L CA -1.759 53.061 54.840 -0.034 0.000 0.887 401 L CB 1.463 43.503 42.059 -0.032 0.000 1.126 401 L HN 0.504 nan 8.230 nan 0.000 0.509 402 P HA 0.246 nan 4.420 nan 0.000 0.270 402 P C -0.784 176.475 177.300 -0.069 0.000 1.242 402 P CA 0.182 63.253 63.100 -0.048 0.000 0.768 402 P CB 0.924 32.605 31.700 -0.031 0.000 0.820 403 V N 1.946 121.801 119.914 -0.098 0.000 3.141 403 V HA 0.618 4.781 4.120 0.072 0.000 0.312 403 V C -1.131 174.874 176.094 -0.149 0.000 1.157 403 V CA -1.186 61.037 62.300 -0.129 0.000 1.041 403 V CB 2.230 33.948 31.823 -0.175 0.000 1.071 403 V HN 0.149 nan 8.190 nan 0.000 0.441 404 L N 1.696 122.823 121.223 -0.160 0.000 2.343 404 L HA 0.473 4.856 4.340 0.072 0.000 0.278 404 L C 0.788 177.504 176.870 -0.258 0.000 0.996 404 L CA -0.551 54.192 54.840 -0.161 0.000 0.831 404 L CB 1.916 43.923 42.059 -0.087 0.000 1.232 404 L HN 0.699 nan 8.230 nan 0.000 0.413 405 L N 2.365 123.335 121.223 -0.422 0.000 2.141 405 L HA -0.010 4.373 4.340 0.072 0.000 0.209 405 L C 0.595 177.101 176.870 -0.606 0.000 1.094 405 L CA 0.853 55.236 54.840 -0.761 0.000 0.763 405 L CB -0.385 40.892 42.059 -1.304 0.000 0.908 405 L HN 0.592 nan 8.230 nan 0.000 0.437 406 H N -0.922 118.123 119.070 -0.043 0.000 2.621 406 H HA 0.796 5.396 4.556 0.073 0.000 0.360 406 H C -0.460 174.876 175.328 0.013 0.000 1.163 406 H CA -0.162 55.907 56.048 0.036 0.000 1.194 406 H CB 2.080 31.873 29.762 0.053 0.000 1.649 406 H HN 0.093 nan 8.280 nan 0.000 0.532 407 A N 0.000 122.912 122.820 0.153 0.000 2.254 407 A HA 0.000 4.363 4.320 0.072 0.000 0.244 407 A CA 0.000 nan 52.037 nan 0.000 0.836 407 A CB 0.000 19.043 19.000 0.072 0.000 0.831 407 A HN 0.000 nan 8.150 nan 0.000 0.486