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 2dvl_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTQEQRLVLD AVRRVAREVL YPLAPEYDRK AEYPWPQLKA LAELGLLGMT DATA SEQUENCE TPEEWGGVGL DSVTWALALE ELAAADPSVA VIVSVTSGLP QYMLLRFGSE DATA SEQUENCE AQKRRYLVPL ARGEWIGAFC LTEPQAGSDA KSLRAEARRV KGGFVLNGVK DATA SEQUENCE SWITSAGHAH LYVVMARTEK GISAFLVEKG TPGLSFGRPE EKMGLHAAHT DATA SEQUENCE AEVRLEEVFV PEENLLGEEG RGLAYALAGL DSGRVGVAAQ AVGIARGAFE DATA SEQUENCE IAKAYAEERE QFGKKLKEHQ AIAFKIADMH VKIAAARALV LEAARKKDRG DATA SEQUENCE ERFTLEASAA KLFASAAAVE VTREAVQVLG GYGYHRDYRV ERYYRDAKVT DATA SEQUENCE EIYEGTSEIQ RLVIARELYR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 4 T N -2.299 112.253 114.554 -0.002 0.000 2.828 4 T HA 0.212 4.562 4.350 0.001 0.000 0.290 4 T C 0.786 175.485 174.700 -0.001 0.000 1.019 4 T CA -0.305 61.794 62.100 -0.002 0.000 1.031 4 T CB 1.320 70.187 68.868 -0.001 0.000 1.001 4 T HN 0.705 nan 8.240 nan 0.000 0.531 5 Q N 0.021 119.820 119.800 -0.001 0.000 2.077 5 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 5 Q C 2.248 178.249 176.000 0.001 0.000 0.989 5 Q CA 2.055 57.857 55.803 -0.001 0.000 0.853 5 Q CB -0.279 28.458 28.738 -0.002 0.000 0.907 5 Q HN 0.883 nan 8.270 nan 0.000 0.418 6 E N 1.111 121.312 120.200 0.001 0.000 2.070 6 E HA -0.235 4.116 4.350 0.001 0.000 0.197 6 E C 1.857 178.462 176.600 0.007 0.000 1.004 6 E CA 1.818 58.220 56.400 0.004 0.000 0.805 6 E CB -0.081 29.621 29.700 0.003 0.000 0.744 6 E HN 0.352 nan 8.360 nan 0.000 0.451 7 Q N -0.467 119.338 119.800 0.008 0.000 2.170 7 Q HA -0.098 4.242 4.340 0.001 0.000 0.203 7 Q C 2.350 178.355 176.000 0.009 0.000 0.976 7 Q CA 1.418 57.228 55.803 0.011 0.000 0.858 7 Q CB -0.133 28.611 28.738 0.010 0.000 0.907 7 Q HN 0.189 nan 8.270 nan 0.000 0.433 8 R N 0.030 120.532 120.500 0.004 0.000 2.193 8 R HA 0.014 4.354 4.340 0.001 0.000 0.213 8 R C 2.088 178.390 176.300 0.003 0.000 1.055 8 R CA 0.446 56.547 56.100 0.002 0.000 0.995 8 R CB 0.011 30.311 30.300 -0.000 0.000 0.893 8 R HN 0.216 nan 8.270 nan 0.000 0.459 9 L N -0.114 121.112 121.223 0.005 0.000 2.072 9 L HA -0.154 4.187 4.340 0.001 0.000 0.205 9 L C 2.098 178.973 176.870 0.009 0.000 1.079 9 L CA 0.957 55.800 54.840 0.005 0.000 0.752 9 L CB -0.148 41.913 42.059 0.005 0.000 0.906 9 L HN 0.021 nan 8.230 nan 0.000 0.436 10 V N 0.128 120.050 119.914 0.013 0.000 2.261 10 V HA -0.319 3.802 4.120 0.001 0.000 0.246 10 V C 2.304 178.409 176.094 0.017 0.000 1.047 10 V CA 1.764 64.075 62.300 0.019 0.000 1.015 10 V CB -0.466 31.374 31.823 0.028 0.000 0.642 10 V HN 0.364 nan 8.190 nan 0.000 0.446 11 L N -0.134 121.096 121.223 0.012 0.000 2.265 11 L HA -0.173 4.168 4.340 0.001 0.000 0.215 11 L C 2.198 179.070 176.870 0.003 0.000 1.117 11 L CA 1.141 55.984 54.840 0.006 0.000 0.782 11 L CB -0.743 41.316 42.059 0.000 0.000 0.914 11 L HN 0.360 nan 8.230 nan 0.000 0.441 12 D N 0.359 120.761 120.400 0.003 0.000 2.144 12 D HA -0.108 4.532 4.640 0.001 0.000 0.200 12 D C 2.253 178.555 176.300 0.003 0.000 0.978 12 D CA 1.415 55.416 54.000 0.001 0.000 0.833 12 D CB 0.095 40.896 40.800 0.001 0.000 0.961 12 D HN 0.285 nan 8.370 nan 0.000 0.470 13 A N 0.384 123.208 122.820 0.007 0.000 1.872 13 A HA -0.095 4.226 4.320 0.001 0.000 0.214 13 A C 2.476 180.066 177.584 0.011 0.000 1.187 13 A CA 1.070 53.113 52.037 0.010 0.000 0.614 13 A CB -0.725 18.283 19.000 0.014 0.000 0.826 13 A HN 0.123 nan 8.150 nan 0.000 0.442 14 V N 0.087 120.009 119.914 0.012 0.000 2.332 14 V HA -0.284 3.836 4.120 0.001 0.000 0.248 14 V C 2.635 178.732 176.094 0.005 0.000 1.055 14 V CA 2.417 64.724 62.300 0.012 0.000 1.038 14 V CB -0.867 30.963 31.823 0.012 0.000 0.651 14 V HN 0.643 nan 8.190 nan 0.000 0.450 15 R N -0.040 120.460 120.500 -0.000 0.000 2.091 15 R HA -0.182 4.159 4.340 0.001 0.000 0.238 15 R C 2.560 178.856 176.300 -0.007 0.000 1.136 15 R CA 1.821 57.916 56.100 -0.008 0.000 0.959 15 R CB -0.341 29.952 30.300 -0.012 0.000 0.856 15 R HN 0.428 nan 8.270 nan 0.000 0.437 16 R N -0.172 120.327 120.500 -0.002 0.000 2.070 16 R HA -0.124 4.217 4.340 0.001 0.000 0.233 16 R C 2.164 178.468 176.300 0.007 0.000 1.137 16 R CA 1.824 57.925 56.100 0.001 0.000 0.945 16 R CB -0.543 29.759 30.300 0.003 0.000 0.845 16 R HN 0.270 nan 8.270 nan 0.000 0.430 17 V N 0.861 120.781 119.914 0.010 0.000 2.427 17 V HA -0.157 3.964 4.120 0.001 0.000 0.248 17 V C 2.232 178.335 176.094 0.016 0.000 1.051 17 V CA 2.022 64.330 62.300 0.012 0.000 1.048 17 V CB -0.317 31.513 31.823 0.012 0.000 0.666 17 V HN 0.529 nan 8.190 nan 0.000 0.456 18 A N 0.302 123.132 122.820 0.017 0.000 1.877 18 A HA -0.202 4.118 4.320 0.001 0.000 0.216 18 A C 2.316 179.932 177.584 0.054 0.000 1.186 18 A CA 1.919 53.974 52.037 0.031 0.000 0.620 18 A CB -0.554 18.460 19.000 0.023 0.000 0.822 18 A HN 0.597 nan 8.150 nan 0.000 0.443 19 R N -0.593 119.920 120.500 0.021 0.000 2.090 19 R HA -0.038 4.302 4.340 0.001 0.000 0.228 19 R C 1.945 178.280 176.300 0.059 0.000 1.110 19 R CA 1.389 57.495 56.100 0.011 0.000 0.973 19 R CB -0.204 30.067 30.300 -0.048 0.000 0.869 19 R HN 0.655 nan 8.270 nan 0.000 0.440 20 E N -0.115 120.110 120.200 0.040 0.000 2.190 20 E HA -0.038 4.313 4.350 0.001 0.000 0.191 20 E C 1.661 178.286 176.600 0.041 0.000 0.978 20 E CA 0.714 57.139 56.400 0.041 0.000 0.839 20 E CB 0.506 30.221 29.700 0.024 0.000 0.787 20 E HN 0.070 nan 8.360 nan 0.000 0.473 21 V N 0.099 120.031 119.914 0.031 0.000 2.721 21 V HA -0.072 4.048 4.120 0.001 0.000 0.236 21 V C 1.873 177.961 176.094 -0.011 0.000 1.116 21 V CA 0.317 62.619 62.300 0.004 0.000 1.148 21 V CB -0.236 31.579 31.823 -0.013 0.000 0.886 21 V HN 0.082 nan 8.190 nan 0.000 0.490 22 L N -0.560 120.665 121.223 0.002 0.000 1.989 22 L HA -0.190 4.151 4.340 0.001 0.000 0.211 22 L C 2.374 179.272 176.870 0.047 0.000 1.071 22 L CA 2.285 57.120 54.840 -0.008 0.000 0.749 22 L CB -1.069 41.000 42.059 0.017 0.000 0.890 22 L HN 0.393 nan 8.230 nan 0.000 0.431 23 Y N 0.470 120.762 120.300 -0.013 0.000 2.128 23 Y HA -0.189 4.362 4.550 0.001 0.000 0.284 23 Y C -0.375 175.531 175.900 0.009 0.000 1.154 23 Y CA 1.768 59.875 58.100 0.012 0.000 1.149 23 Y CB -1.449 37.028 38.460 0.028 0.000 0.976 23 Y HN 0.217 nan 8.280 nan 0.000 0.505 24 P HA -0.093 nan 4.420 nan 0.000 0.221 24 P C 1.351 178.637 177.300 -0.024 0.000 1.150 24 P CA 1.506 64.617 63.100 0.018 0.000 0.800 24 P CB 0.018 31.758 31.700 0.065 0.000 0.787 25 L N -1.783 119.420 121.223 -0.034 0.000 2.446 25 L HA 0.120 4.461 4.340 0.001 0.000 0.219 25 L C 2.332 179.202 176.870 0.001 0.000 1.116 25 L CA 0.429 55.259 54.840 -0.016 0.000 0.844 25 L CB -0.849 41.114 42.059 -0.160 0.000 0.970 25 L HN -0.086 nan 8.230 nan 0.000 0.457 26 A N 1.545 124.315 122.820 -0.084 0.000 1.869 26 A HA -0.195 4.126 4.320 0.001 0.000 0.218 26 A C -0.056 177.511 177.584 -0.029 0.000 1.203 26 A CA 2.085 54.072 52.037 -0.083 0.000 0.638 26 A CB -1.901 16.997 19.000 -0.170 0.000 0.831 26 A HN 0.245 nan 8.150 nan 0.000 0.450 27 P HA -0.207 nan 4.420 nan 0.000 0.215 27 P C 1.586 178.900 177.300 0.024 0.000 1.157 27 P CA 1.644 64.723 63.100 -0.035 0.000 0.874 27 P CB -0.099 31.565 31.700 -0.060 0.000 0.790 28 E N -1.310 118.925 120.200 0.059 0.000 2.051 28 E HA -0.225 4.126 4.350 0.001 0.000 0.192 28 E C 1.733 178.345 176.600 0.021 0.000 0.991 28 E CA 1.187 57.615 56.400 0.046 0.000 0.799 28 E CB -0.507 29.237 29.700 0.072 0.000 0.748 28 E HN 0.212 nan 8.360 nan 0.000 0.449 29 Y N 0.817 121.098 120.300 -0.033 0.000 2.421 29 Y HA -0.124 4.427 4.550 0.001 0.000 0.292 29 Y C 2.013 177.907 175.900 -0.008 0.000 1.136 29 Y CA 1.549 59.630 58.100 -0.032 0.000 1.255 29 Y CB -0.188 38.230 38.460 -0.069 0.000 0.991 29 Y HN 0.218 nan 8.280 nan 0.000 0.552 30 D N -0.279 120.193 120.400 0.119 0.000 2.120 30 D HA -0.108 4.532 4.640 0.001 0.000 0.202 30 D C 2.175 178.535 176.300 0.100 0.000 0.972 30 D CA 1.037 55.115 54.000 0.130 0.000 0.837 30 D CB 0.016 40.867 40.800 0.084 0.000 0.989 30 D HN 0.347 nan 8.370 nan 0.000 0.469 31 R N 0.152 120.667 120.500 0.026 0.000 2.189 31 R HA 0.048 4.389 4.340 0.001 0.000 0.218 31 R C 1.465 177.717 176.300 -0.079 0.000 1.074 31 R CA 0.957 57.036 56.100 -0.035 0.000 0.991 31 R CB -0.122 30.162 30.300 -0.026 0.000 0.883 31 R HN 0.024 nan 8.270 nan 0.000 0.457 32 K N 0.438 120.795 120.400 -0.072 0.000 2.374 32 K HA 0.255 4.576 4.320 0.001 0.000 0.196 32 K C 0.227 176.796 176.600 -0.051 0.000 1.023 32 K CA 0.437 56.671 56.287 -0.089 0.000 1.103 32 K CB 0.833 33.248 32.500 -0.142 0.000 0.848 32 K HN 0.281 nan 8.250 nan 0.000 0.528 33 A N 2.638 125.451 122.820 -0.011 0.000 2.560 33 A HA -0.237 4.084 4.320 0.001 0.000 0.299 33 A C -0.146 177.562 177.584 0.207 0.000 1.484 33 A CA 1.004 53.104 52.037 0.106 0.000 0.749 33 A CB -1.772 17.251 19.000 0.039 0.000 1.072 33 A HN 0.502 nan 8.150 nan 0.000 0.426 34 E N -0.541 119.692 120.200 0.055 0.000 2.175 34 E HA 0.458 4.808 4.350 0.001 0.000 0.278 34 E C -0.261 176.314 176.600 -0.042 0.000 0.969 34 E CA -0.959 55.429 56.400 -0.019 0.000 0.796 34 E CB 0.538 30.005 29.700 -0.389 0.000 1.104 34 E HN 0.457 nan 8.360 nan 0.000 0.395 35 Y N 6.271 126.319 120.300 -0.420 0.000 2.717 35 Y HA 0.033 4.583 4.550 0.001 0.000 0.330 35 Y C -1.757 173.963 175.900 -0.301 0.000 1.217 35 Y CA -1.661 55.998 58.100 -0.736 0.000 1.506 35 Y CB 0.742 38.460 38.460 -1.235 0.000 1.268 35 Y HN 0.382 nan 8.280 nan 0.000 0.561 36 P HA -0.026 nan 4.420 nan 0.000 0.230 36 P C 0.033 177.054 177.300 -0.464 0.000 1.791 36 P CA 0.348 63.130 63.100 -0.529 0.000 1.020 36 P CB -0.556 30.797 31.700 -0.579 0.000 1.977 37 W N 1.558 122.801 121.300 -0.096 0.000 2.381 37 W HA -0.064 4.597 4.660 0.001 0.000 0.301 37 W C -0.635 175.857 176.519 -0.046 0.000 1.205 37 W CA 0.625 57.962 57.345 -0.013 0.000 1.285 37 W CB -1.905 27.619 29.460 0.106 0.000 1.133 37 W HN 0.309 nan 8.180 nan 0.000 0.521 38 P HA -0.223 nan 4.420 nan 0.000 0.215 38 P C 1.115 178.404 177.300 -0.018 0.000 1.153 38 P CA 1.928 65.066 63.100 0.063 0.000 0.853 38 P CB -0.042 31.667 31.700 0.015 0.000 0.788 39 Q N -0.754 118.961 119.800 -0.142 0.000 2.050 39 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 39 Q C 2.209 178.168 176.000 -0.067 0.000 0.980 39 Q CA 1.329 57.046 55.803 -0.142 0.000 0.840 39 Q CB -1.182 27.407 28.738 -0.247 0.000 0.898 39 Q HN 0.226 nan 8.270 nan 0.000 0.424 40 L N 0.311 121.500 121.223 -0.057 0.000 2.017 40 L HA -0.215 4.125 4.340 0.001 0.000 0.208 40 L C 2.176 179.104 176.870 0.098 0.000 1.073 40 L CA 1.377 56.227 54.840 0.016 0.000 0.745 40 L CB -0.411 41.666 42.059 0.030 0.000 0.894 40 L HN 0.200 nan 8.230 nan 0.000 0.432 41 K N 0.093 120.579 120.400 0.144 0.000 2.057 41 K HA -0.150 4.170 4.320 0.001 0.000 0.207 41 K C 2.242 178.885 176.600 0.071 0.000 1.049 41 K CA 1.364 57.726 56.287 0.126 0.000 0.931 41 K CB -0.303 32.273 32.500 0.126 0.000 0.714 41 K HN 0.283 nan 8.250 nan 0.000 0.440 42 A N 1.388 124.235 122.820 0.046 0.000 1.940 42 A HA -0.141 4.179 4.320 0.001 0.000 0.219 42 A C 2.109 179.710 177.584 0.029 0.000 1.176 42 A CA 1.325 53.378 52.037 0.027 0.000 0.631 42 A CB -0.572 18.432 19.000 0.007 0.000 0.814 42 A HN 0.161 nan 8.150 nan 0.000 0.446 43 L N -1.131 120.110 121.223 0.029 0.000 2.109 43 L HA -0.096 4.245 4.340 0.001 0.000 0.207 43 L C 3.087 179.987 176.870 0.049 0.000 1.086 43 L CA 0.811 55.671 54.840 0.034 0.000 0.760 43 L CB -0.527 41.549 42.059 0.027 0.000 0.910 43 L HN 0.424 nan 8.230 nan 0.000 0.437 44 A N 0.266 123.124 122.820 0.064 0.000 1.908 44 A HA -0.272 4.049 4.320 0.001 0.000 0.218 44 A C 2.165 179.779 177.584 0.051 0.000 1.181 44 A CA 1.950 54.029 52.037 0.070 0.000 0.627 44 A CB -0.521 18.535 19.000 0.093 0.000 0.818 44 A HN 0.393 nan 8.150 nan 0.000 0.445 45 E N 0.155 120.382 120.200 0.045 0.000 2.219 45 E HA -0.141 4.209 4.350 0.001 0.000 0.198 45 E C 1.417 178.034 176.600 0.028 0.000 0.998 45 E CA 1.220 57.639 56.400 0.033 0.000 0.818 45 E CB -0.411 29.306 29.700 0.030 0.000 0.741 45 E HN 0.608 nan 8.360 nan 0.000 0.477 46 L N -1.259 119.982 121.223 0.031 0.000 2.592 46 L HA 0.282 4.623 4.340 0.001 0.000 0.227 46 L C 1.423 178.314 176.870 0.034 0.000 1.127 46 L CA 0.274 55.132 54.840 0.029 0.000 0.884 46 L CB 0.039 42.115 42.059 0.028 0.000 1.065 46 L HN 0.391 nan 8.230 nan 0.000 0.457 47 G N 0.282 109.105 108.800 0.039 0.000 2.155 47 G HA2 -0.311 3.649 3.960 0.001 0.000 0.257 47 G HA3 -0.311 3.649 3.960 0.001 0.000 0.257 47 G C 0.824 175.758 174.900 0.057 0.000 0.983 47 G CA 0.397 45.523 45.100 0.043 0.000 0.676 47 G HN 0.354 nan 8.290 nan 0.000 0.528 48 L N -0.390 120.869 121.223 0.060 0.000 2.551 48 L HA 0.197 4.538 4.340 0.001 0.000 0.228 48 L C 2.290 179.215 176.870 0.093 0.000 1.153 48 L CA 0.430 55.315 54.840 0.076 0.000 0.851 48 L CB -0.119 41.978 42.059 0.064 0.000 0.959 48 L HN 0.328 nan 8.230 nan 0.000 0.451 49 L N -0.485 120.790 121.223 0.087 0.000 2.629 49 L HA 0.180 4.521 4.340 0.001 0.000 0.230 49 L C 1.163 178.092 176.870 0.099 0.000 1.151 49 L CA 0.159 55.059 54.840 0.100 0.000 0.924 49 L CB -0.115 42.007 42.059 0.104 0.000 1.137 49 L HN 0.216 nan 8.230 nan 0.000 0.457 50 G N -1.158 107.695 108.800 0.088 0.000 4.867 50 G HA2 0.204 4.165 3.960 0.001 0.000 0.258 50 G HA3 0.204 4.165 3.960 0.001 0.000 0.258 50 G C 0.917 175.852 174.900 0.058 0.000 0.999 50 G CA -0.315 44.827 45.100 0.070 0.000 0.797 50 G HN 0.032 nan 8.290 nan 0.000 0.505 51 M N 0.604 120.256 119.600 0.087 0.000 2.296 51 M HA -0.027 4.454 4.480 0.001 0.000 0.265 51 M C 2.453 178.733 176.300 -0.035 0.000 1.064 51 M CA 1.720 57.074 55.300 0.090 0.000 1.109 51 M CB -0.105 32.647 32.600 0.254 0.000 1.396 51 M HN 0.307 nan 8.290 nan 0.000 0.430 52 T N -3.324 111.158 114.554 -0.120 0.000 3.144 52 T HA 0.125 4.475 4.350 0.001 0.000 0.249 52 T C 0.413 175.032 174.700 -0.134 0.000 1.089 52 T CA -0.163 61.780 62.100 -0.262 0.000 0.989 52 T CB -0.277 68.367 68.868 -0.373 0.000 0.992 52 T HN 0.040 nan 8.240 nan 0.000 0.540 53 T N 3.674 118.198 114.554 -0.050 0.000 2.841 53 T HA 0.515 4.865 4.350 0.001 0.000 0.283 53 T C -2.890 171.834 174.700 0.040 0.000 1.000 53 T CA -1.494 60.606 62.100 -0.000 0.000 0.977 53 T CB 1.938 70.827 68.868 0.036 0.000 0.979 53 T HN -0.061 nan 8.240 nan 0.000 0.446 54 P HA 0.102 nan 4.420 nan 0.000 0.267 54 P C 0.717 178.047 177.300 0.050 0.000 1.200 54 P CA 0.034 63.173 63.100 0.065 0.000 0.772 54 P CB 0.587 32.352 31.700 0.108 0.000 0.855 55 E N 1.826 122.023 120.200 -0.005 0.000 2.209 55 E HA -0.217 4.134 4.350 0.001 0.000 0.196 55 E C 1.234 177.787 176.600 -0.079 0.000 0.993 55 E CA 0.961 57.344 56.400 -0.027 0.000 0.819 55 E CB -0.055 29.622 29.700 -0.039 0.000 0.745 55 E HN 0.612 nan 8.360 nan 0.000 0.477 56 E N -0.448 119.653 120.200 -0.165 0.000 2.485 56 E HA -0.142 4.209 4.350 0.001 0.000 0.194 56 E C 0.228 176.475 176.600 -0.589 0.000 1.098 56 E CA 0.332 56.507 56.400 -0.376 0.000 0.878 56 E CB -0.398 29.013 29.700 -0.483 0.000 0.939 56 E HN 0.472 nan 8.360 nan 0.000 0.503 57 W N -0.559 120.712 121.300 -0.048 0.000 2.007 57 W HA 0.347 5.008 4.660 0.001 0.000 0.301 57 W C 0.952 177.441 176.519 -0.049 0.000 0.887 57 W CA -0.188 57.127 57.345 -0.050 0.000 1.625 57 W CB 1.292 30.720 29.460 -0.054 0.000 1.078 57 W HN 0.272 nan 8.180 nan 0.000 0.502 58 G N 0.288 109.159 108.800 0.118 0.000 2.195 58 G HA2 -0.218 3.742 3.960 0.001 0.000 0.246 58 G HA3 -0.218 3.742 3.960 0.001 0.000 0.246 58 G C 0.580 175.515 174.900 0.057 0.000 0.984 58 G CA -0.230 44.910 45.100 0.066 0.000 0.633 58 G HN 0.465 nan 8.290 nan 0.000 0.525 59 G N -0.958 107.888 108.800 0.076 0.000 2.532 59 G HA2 0.636 4.597 3.960 0.001 0.000 0.291 59 G HA3 0.636 4.597 3.960 0.001 0.000 0.291 59 G C 1.134 176.054 174.900 0.034 0.000 1.349 59 G CA 0.855 45.989 45.100 0.056 0.000 1.038 59 G HN 1.276 nan 8.290 nan 0.000 0.518 60 V N -3.164 116.769 119.914 0.032 0.000 3.528 60 V HA 0.492 4.612 4.120 0.001 0.000 0.294 60 V C 1.338 177.443 176.094 0.019 0.000 1.404 60 V CA 0.340 62.654 62.300 0.025 0.000 1.065 60 V CB -0.249 31.595 31.823 0.034 0.000 0.904 60 V HN 1.711 nan 8.190 nan 0.000 0.435 61 G N 2.284 111.092 108.800 0.013 0.000 2.266 61 G HA2 -0.244 3.717 3.960 0.001 0.000 0.269 61 G HA3 -0.244 3.717 3.960 0.001 0.000 0.269 61 G C -0.089 174.813 174.900 0.003 0.000 0.863 61 G CA 0.995 46.094 45.100 -0.002 0.000 1.268 61 G HN 0.622 nan 8.290 nan 0.000 0.426 62 L N 0.318 121.552 121.223 0.018 0.000 2.468 62 L HA 0.461 4.801 4.340 0.001 0.000 0.254 62 L C 0.870 177.762 176.870 0.035 0.000 1.171 62 L CA -0.768 54.100 54.840 0.047 0.000 0.809 62 L CB 0.479 42.603 42.059 0.109 0.000 1.155 62 L HN 0.581 nan 8.230 nan 0.000 0.473 63 D N -1.424 119.008 120.400 0.053 0.000 2.312 63 D HA 0.143 4.784 4.640 0.001 0.000 0.248 63 D C 0.657 177.024 176.300 0.111 0.000 1.086 63 D CA -0.618 53.408 54.000 0.042 0.000 0.948 63 D CB 1.184 42.001 40.800 0.027 0.000 1.162 63 D HN 0.343 nan 8.370 nan 0.000 0.446 64 S N 0.126 115.883 115.700 0.096 0.000 2.387 64 S HA -0.161 4.309 4.470 0.001 0.000 0.230 64 S C 1.924 176.675 174.600 0.252 0.000 1.035 64 S CA 0.895 59.239 58.200 0.240 0.000 1.014 64 S CB -0.326 62.939 63.200 0.108 0.000 0.836 64 S HN 0.462 nan 8.310 nan 0.000 0.466 65 V N 1.615 121.594 119.914 0.108 0.000 2.295 65 V HA -0.178 3.942 4.120 0.001 0.000 0.246 65 V C 2.524 178.650 176.094 0.054 0.000 1.049 65 V CA 2.152 64.484 62.300 0.053 0.000 1.024 65 V CB -1.291 30.542 31.823 0.017 0.000 0.648 65 V HN 0.515 nan 8.190 nan 0.000 0.447 66 T N -1.215 113.388 114.554 0.082 0.000 2.821 66 T HA -0.230 4.121 4.350 0.001 0.000 0.267 66 T C 1.430 176.196 174.700 0.111 0.000 1.046 66 T CA 1.728 63.873 62.100 0.074 0.000 1.139 66 T CB -0.376 68.538 68.868 0.076 0.000 0.871 66 T HN 0.723 nan 8.240 nan 0.000 0.454 67 W N 2.491 123.786 121.300 -0.008 0.000 2.335 67 W HA -0.061 4.599 4.660 0.001 0.000 0.311 67 W C 2.513 179.033 176.519 0.001 0.000 1.213 67 W CA 1.033 58.378 57.345 0.001 0.000 1.274 67 W CB -0.819 28.643 29.460 0.003 0.000 1.148 67 W HN 0.226 nan 8.180 nan 0.000 0.498 68 A N 0.539 123.179 122.820 -0.300 0.000 1.877 68 A HA -0.182 4.139 4.320 0.001 0.000 0.216 68 A C 2.184 179.579 177.584 -0.316 0.000 1.186 68 A CA 1.993 53.722 52.037 -0.514 0.000 0.620 68 A CB -1.140 17.699 19.000 -0.268 0.000 0.822 68 A HN 0.416 nan 8.150 nan 0.000 0.443 69 L N -0.950 120.176 121.223 -0.162 0.000 2.141 69 L HA -0.153 4.188 4.340 0.001 0.000 0.209 69 L C 3.041 179.849 176.870 -0.102 0.000 1.094 69 L CA 0.820 55.595 54.840 -0.108 0.000 0.763 69 L CB -0.528 41.498 42.059 -0.056 0.000 0.908 69 L HN 0.456 nan 8.230 nan 0.000 0.437 70 A N 0.302 123.061 122.820 -0.103 0.000 1.873 70 A HA -0.145 4.175 4.320 0.001 0.000 0.215 70 A C 2.247 179.769 177.584 -0.103 0.000 1.186 70 A CA 1.207 53.205 52.037 -0.065 0.000 0.616 70 A CB -0.667 18.329 19.000 -0.007 0.000 0.823 70 A HN 0.315 nan 8.150 nan 0.000 0.442 71 L N -0.524 120.570 121.223 -0.216 0.000 2.079 71 L HA -0.247 4.094 4.340 0.001 0.000 0.210 71 L C 2.720 179.512 176.870 -0.130 0.000 1.081 71 L CA 1.976 56.693 54.840 -0.205 0.000 0.752 71 L CB -0.492 41.334 42.059 -0.389 0.000 0.896 71 L HN 0.674 nan 8.230 nan 0.000 0.433 72 E N 0.346 120.462 120.200 -0.140 0.000 2.077 72 E HA -0.301 4.049 4.350 0.001 0.000 0.193 72 E C 2.014 178.589 176.600 -0.041 0.000 0.989 72 E CA 1.533 57.882 56.400 -0.085 0.000 0.800 72 E CB 0.098 29.744 29.700 -0.090 0.000 0.746 72 E HN 0.348 nan 8.360 nan 0.000 0.452 73 E N 0.643 120.817 120.200 -0.042 0.000 2.077 73 E HA -0.137 4.214 4.350 0.001 0.000 0.193 73 E C 2.142 178.746 176.600 0.007 0.000 0.989 73 E CA 1.095 57.485 56.400 -0.016 0.000 0.800 73 E CB -0.231 29.457 29.700 -0.019 0.000 0.746 73 E HN 0.357 nan 8.360 nan 0.000 0.452 74 L N -0.308 120.914 121.223 -0.001 0.000 2.056 74 L HA -0.086 4.255 4.340 0.001 0.000 0.207 74 L C 2.477 179.370 176.870 0.039 0.000 1.078 74 L CA 1.068 55.917 54.840 0.014 0.000 0.749 74 L CB -0.561 41.498 42.059 -0.001 0.000 0.901 74 L HN 0.206 nan 8.230 nan 0.000 0.433 75 A N 0.036 122.876 122.820 0.034 0.000 1.969 75 A HA -0.096 4.225 4.320 0.001 0.000 0.218 75 A C 2.487 180.162 177.584 0.152 0.000 1.169 75 A CA 1.462 53.542 52.037 0.072 0.000 0.635 75 A CB -0.555 18.474 19.000 0.047 0.000 0.810 75 A HN 0.387 nan 8.150 nan 0.000 0.445 76 A N -0.548 122.342 122.820 0.117 0.000 2.067 76 A HA 0.250 4.570 4.320 0.001 0.000 0.219 76 A C 2.282 180.038 177.584 0.286 0.000 1.158 76 A CA 1.861 53.986 52.037 0.146 0.000 0.661 76 A CB -0.541 18.486 19.000 0.045 0.000 0.801 76 A HN 0.897 nan 8.150 nan 0.000 0.452 77 A N -1.801 121.162 122.820 0.238 0.000 1.901 77 A HA 0.261 4.581 4.320 0.001 0.000 0.210 77 A C 0.652 178.376 177.584 0.233 0.000 1.208 77 A CA 1.100 53.332 52.037 0.325 0.000 0.644 77 A CB 0.293 19.418 19.000 0.208 0.000 0.863 77 A HN 0.314 nan 8.150 nan 0.000 0.454 78 D N -2.159 118.315 120.400 0.122 0.000 2.318 78 D HA 0.289 4.930 4.640 0.001 0.000 0.233 78 D C -2.542 173.765 176.300 0.011 0.000 1.348 78 D CA -1.198 52.817 54.000 0.024 0.000 0.983 78 D CB 1.422 42.199 40.800 -0.039 0.000 1.416 78 D HN -0.152 nan 8.370 nan 0.000 0.558 79 P HA -0.119 nan 4.420 nan 0.000 0.216 79 P C 1.359 178.645 177.300 -0.023 0.000 1.150 79 P CA 0.996 64.111 63.100 0.024 0.000 0.843 79 P CB 0.506 32.226 31.700 0.032 0.000 0.787 80 S N -0.844 114.821 115.700 -0.059 0.000 2.356 80 S HA -0.114 4.356 4.470 0.001 0.000 0.223 80 S C 1.975 176.502 174.600 -0.122 0.000 1.032 80 S CA 1.332 59.480 58.200 -0.087 0.000 1.005 80 S CB -1.215 61.933 63.200 -0.087 0.000 0.867 80 S HN -0.030 nan 8.310 nan 0.000 0.449 81 V N 1.966 121.800 119.914 -0.133 0.000 2.407 81 V HA -0.172 3.948 4.120 0.001 0.000 0.248 81 V C 2.579 178.617 176.094 -0.093 0.000 1.055 81 V CA 1.616 63.819 62.300 -0.161 0.000 1.049 81 V CB -1.186 30.545 31.823 -0.153 0.000 0.662 81 V HN 0.534 nan 8.190 nan 0.000 0.455 82 A N -0.485 122.308 122.820 -0.046 0.000 1.930 82 A HA -0.151 4.170 4.320 0.001 0.000 0.217 82 A C 2.459 180.048 177.584 0.009 0.000 1.175 82 A CA 1.889 53.921 52.037 -0.009 0.000 0.627 82 A CB -0.668 18.337 19.000 0.008 0.000 0.815 82 A HN 0.328 nan 8.150 nan 0.000 0.443 83 V N 0.265 120.176 119.914 -0.005 0.000 2.358 83 V HA -0.217 3.904 4.120 0.001 0.000 0.246 83 V C 2.274 178.369 176.094 0.002 0.000 1.047 83 V CA 2.139 64.441 62.300 0.003 0.000 1.035 83 V CB -0.430 31.340 31.823 -0.089 0.000 0.658 83 V HN 0.579 nan 8.190 nan 0.000 0.452 84 I N -0.513 120.035 120.570 -0.037 0.000 2.208 84 I HA -0.220 3.950 4.170 0.001 0.000 0.245 84 I C 2.428 178.557 176.117 0.021 0.000 1.097 84 I CA 1.713 62.998 61.300 -0.025 0.000 1.363 84 I CB -0.509 37.413 38.000 -0.130 0.000 1.051 84 I HN 0.207 nan 8.210 nan 0.000 0.413 85 V N 0.981 120.905 119.914 0.017 0.000 2.255 85 V HA -0.309 3.812 4.120 0.001 0.000 0.247 85 V C 2.662 178.829 176.094 0.121 0.000 1.051 85 V CA 2.374 64.713 62.300 0.065 0.000 1.018 85 V CB -0.906 30.953 31.823 0.059 0.000 0.641 85 V HN 0.638 nan 8.190 nan 0.000 0.445 86 S N -0.584 115.195 115.700 0.132 0.000 2.442 86 S HA -0.137 4.334 4.470 0.001 0.000 0.236 86 S C 1.801 176.507 174.600 0.177 0.000 1.007 86 S CA 1.659 59.977 58.200 0.197 0.000 0.965 86 S CB -0.347 62.963 63.200 0.184 0.000 0.773 86 S HN 0.328 nan 8.310 nan 0.000 0.504 87 V N 1.128 121.122 119.914 0.134 0.000 2.426 87 V HA -0.046 4.075 4.120 0.001 0.000 0.242 87 V C 2.927 179.098 176.094 0.129 0.000 1.036 87 V CA 1.878 64.255 62.300 0.130 0.000 1.044 87 V CB -1.157 30.737 31.823 0.120 0.000 0.688 87 V HN 0.625 nan 8.190 nan 0.000 0.462 88 T N 0.450 115.076 114.554 0.120 0.000 2.833 88 T HA -0.144 4.207 4.350 0.001 0.000 0.269 88 T C 1.660 176.436 174.700 0.127 0.000 1.054 88 T CA 2.007 64.182 62.100 0.125 0.000 1.135 88 T CB -0.221 68.723 68.868 0.128 0.000 0.869 88 T HN 0.642 nan 8.240 nan 0.000 0.466 89 S N -0.583 115.195 115.700 0.130 0.000 2.572 89 S HA 0.471 4.942 4.470 0.001 0.000 0.228 89 S C 1.236 175.899 174.600 0.107 0.000 0.963 89 S CA -0.058 58.212 58.200 0.116 0.000 0.939 89 S CB 0.406 63.683 63.200 0.129 0.000 0.804 89 S HN 0.506 nan 8.310 nan 0.000 0.480 90 G N 2.037 110.906 108.800 0.116 0.000 3.286 90 G HA2 0.383 4.344 3.960 0.001 0.000 0.173 90 G HA3 0.383 4.344 3.960 0.001 0.000 0.173 90 G C 0.925 175.859 174.900 0.057 0.000 1.704 90 G CA -0.362 44.791 45.100 0.087 0.000 1.041 90 G HN 0.306 nan 8.290 nan 0.000 0.561 91 L N 1.213 122.411 121.223 -0.042 0.000 2.021 91 L HA -0.137 4.203 4.340 0.001 0.000 0.215 91 L C 0.129 177.056 176.870 0.096 0.000 1.074 91 L CA 1.749 56.535 54.840 -0.089 0.000 0.760 91 L CB -1.306 40.426 42.059 -0.544 0.000 0.889 91 L HN 0.275 nan 8.230 nan 0.000 0.433 92 P HA -0.217 nan 4.420 nan 0.000 0.214 92 P C 1.461 178.829 177.300 0.114 0.000 1.163 92 P CA 1.502 64.700 63.100 0.163 0.000 0.889 92 P CB 0.004 31.799 31.700 0.159 0.000 0.790 93 Q N -2.908 116.949 119.800 0.095 0.000 2.311 93 Q HA -0.132 4.208 4.340 0.001 0.000 0.203 93 Q C 1.962 177.961 176.000 -0.002 0.000 0.954 93 Q CA 0.678 56.505 55.803 0.039 0.000 0.885 93 Q CB -0.371 28.391 28.738 0.039 0.000 0.963 93 Q HN 0.334 nan 8.270 nan 0.000 0.471 94 Y N 0.636 120.891 120.300 -0.076 0.000 2.184 94 Y HA -0.117 4.434 4.550 0.001 0.000 0.290 94 Y C 1.979 177.797 175.900 -0.137 0.000 1.129 94 Y CA 1.413 59.443 58.100 -0.116 0.000 1.144 94 Y CB 0.103 38.511 38.460 -0.087 0.000 0.995 94 Y HN -0.016 nan 8.280 nan 0.000 0.513 95 M N -0.562 119.143 119.600 0.174 0.000 2.132 95 M HA -0.183 4.298 4.480 0.001 0.000 0.263 95 M C 2.135 178.404 176.300 -0.051 0.000 1.065 95 M CA 1.548 56.953 55.300 0.176 0.000 1.122 95 M CB -0.436 32.336 32.600 0.286 0.000 1.365 95 M HN 0.296 nan 8.290 nan 0.000 0.411 96 L N -0.057 121.125 121.223 -0.067 0.000 2.017 96 L HA -0.232 4.109 4.340 0.001 0.000 0.208 96 L C 2.538 179.226 176.870 -0.304 0.000 1.073 96 L CA 0.831 55.592 54.840 -0.132 0.000 0.745 96 L CB -0.669 41.340 42.059 -0.082 0.000 0.894 96 L HN 0.288 nan 8.230 nan 0.000 0.432 97 L N 0.003 121.000 121.223 -0.377 0.000 1.994 97 L HA -0.211 4.130 4.340 0.001 0.000 0.208 97 L C 2.639 179.190 176.870 -0.532 0.000 1.071 97 L CA 1.881 56.428 54.840 -0.489 0.000 0.745 97 L CB -0.398 41.407 42.059 -0.424 0.000 0.892 97 L HN 0.068 nan 8.230 nan 0.000 0.431 98 R N -2.203 117.849 120.500 -0.746 0.000 2.200 98 R HA 0.042 4.382 4.340 0.001 0.000 0.208 98 R C 1.218 176.881 176.300 -1.062 0.000 1.033 98 R CA 1.073 56.568 56.100 -1.008 0.000 1.000 98 R CB 0.027 29.425 30.300 -1.504 0.000 0.906 98 R HN 0.358 nan 8.270 nan 0.000 0.462 99 F N -1.345 118.398 119.950 -0.344 0.000 2.767 99 F HA 0.347 4.874 4.527 0.001 0.000 0.323 99 F C 1.240 176.877 175.800 -0.273 0.000 1.091 99 F CA -0.678 57.086 58.000 -0.393 0.000 1.192 99 F CB 0.005 38.514 39.000 -0.819 0.000 1.056 99 F HN -0.131 nan 8.300 nan 0.000 0.571 100 G N 0.560 109.287 108.800 -0.123 0.000 2.537 100 G HA2 0.411 4.372 3.960 0.001 0.000 0.273 100 G HA3 0.411 4.372 3.960 0.001 0.000 0.273 100 G C 0.071 174.923 174.900 -0.079 0.000 1.189 100 G CA -0.177 44.875 45.100 -0.080 0.000 0.881 100 G HN 0.195 nan 8.290 nan 0.000 0.535 101 S N -0.338 115.348 115.700 -0.023 0.000 2.645 101 S HA 0.225 4.696 4.470 0.001 0.000 0.266 101 S C 1.035 175.617 174.600 -0.031 0.000 1.258 101 S CA -0.203 57.995 58.200 -0.004 0.000 0.990 101 S CB 1.633 64.858 63.200 0.042 0.000 0.967 101 S HN 0.515 nan 8.310 nan 0.000 0.556 102 E N 0.962 121.176 120.200 0.024 0.000 2.118 102 E HA -0.036 4.315 4.350 0.001 0.000 0.195 102 E C 2.134 178.779 176.600 0.074 0.000 0.992 102 E CA 1.740 58.190 56.400 0.084 0.000 0.804 102 E CB -0.808 28.972 29.700 0.133 0.000 0.741 102 E HN 0.772 nan 8.360 nan 0.000 0.458 103 A N 0.111 122.962 122.820 0.051 0.000 1.929 103 A HA -0.181 4.139 4.320 0.001 0.000 0.216 103 A C 2.019 179.605 177.584 0.003 0.000 1.176 103 A CA 1.339 53.398 52.037 0.038 0.000 0.628 103 A CB -0.335 18.691 19.000 0.042 0.000 0.816 103 A HN 0.240 nan 8.150 nan 0.000 0.444 104 Q N -0.248 119.567 119.800 0.026 0.000 2.083 104 Q HA -0.103 4.238 4.340 0.001 0.000 0.198 104 Q C 1.962 177.969 176.000 0.012 0.000 0.969 104 Q CA 1.446 57.307 55.803 0.096 0.000 0.838 104 Q CB -0.179 28.660 28.738 0.169 0.000 0.900 104 Q HN 0.590 nan 8.270 nan 0.000 0.436 105 K N 0.462 120.763 120.400 -0.166 0.000 2.147 105 K HA -0.096 4.225 4.320 0.001 0.000 0.205 105 K C 2.111 178.570 176.600 -0.235 0.000 1.049 105 K CA 0.840 56.849 56.287 -0.463 0.000 0.936 105 K CB 0.014 31.812 32.500 -1.169 0.000 0.722 105 K HN 0.114 nan 8.250 nan 0.000 0.446 106 R N 0.591 121.091 120.500 0.000 0.000 2.073 106 R HA -0.100 4.241 4.340 0.001 0.000 0.229 106 R C 2.275 178.567 176.300 -0.013 0.000 1.120 106 R CA 1.506 57.696 56.100 0.150 0.000 0.967 106 R CB -0.042 30.346 30.300 0.145 0.000 0.862 106 R HN 0.254 nan 8.270 nan 0.000 0.436 107 R N -1.563 118.855 120.500 -0.137 0.000 2.290 107 R HA 0.066 4.406 4.340 0.001 0.000 0.197 107 R C 0.722 176.806 176.300 -0.359 0.000 0.913 107 R CA 0.736 56.661 56.100 -0.292 0.000 1.040 107 R CB 0.132 30.198 30.300 -0.391 0.000 0.992 107 R HN 0.134 nan 8.270 nan 0.000 0.500 108 Y N -0.389 119.919 120.300 0.013 0.000 2.678 108 Y HA 0.194 4.744 4.550 0.001 0.000 0.274 108 Y C 1.738 177.641 175.900 0.005 0.000 1.114 108 Y CA -0.545 57.612 58.100 0.095 0.000 1.274 108 Y CB -0.529 38.044 38.460 0.188 0.000 1.438 108 Y HN -0.058 nan 8.280 nan 0.000 0.493 109 L N -0.039 121.247 121.223 0.105 0.000 1.989 109 L HA -0.150 4.190 4.340 0.001 0.000 0.211 109 L C 2.149 179.033 176.870 0.023 0.000 1.071 109 L CA 1.620 56.462 54.840 0.004 0.000 0.749 109 L CB -1.034 40.901 42.059 -0.206 0.000 0.890 109 L HN 0.060 nan 8.230 nan 0.000 0.431 110 V N 1.281 121.215 119.914 0.034 0.000 2.250 110 V HA -0.246 3.875 4.120 0.001 0.000 0.250 110 V C -0.231 175.811 176.094 -0.088 0.000 1.060 110 V CA 2.566 64.884 62.300 0.031 0.000 1.030 110 V CB -2.211 29.636 31.823 0.039 0.000 0.643 110 V HN 0.447 nan 8.190 nan 0.000 0.445 111 P HA -0.114 nan 4.420 nan 0.000 0.223 111 P C 1.846 179.047 177.300 -0.165 0.000 1.151 111 P CA 1.392 64.230 63.100 -0.437 0.000 0.787 111 P CB 0.077 31.043 31.700 -1.223 0.000 0.788 112 L N -0.203 121.020 121.223 -0.001 0.000 2.007 112 L HA -0.054 4.286 4.340 0.001 0.000 0.205 112 L C 2.852 179.777 176.870 0.092 0.000 1.073 112 L CA 1.518 56.440 54.840 0.135 0.000 0.744 112 L CB -1.294 40.868 42.059 0.172 0.000 0.898 112 L HN -0.087 nan 8.230 nan 0.000 0.435 113 A N 0.190 123.049 122.820 0.064 0.000 1.940 113 A HA -0.227 4.094 4.320 0.001 0.000 0.219 113 A C 2.286 179.902 177.584 0.054 0.000 1.176 113 A CA 1.677 53.752 52.037 0.064 0.000 0.631 113 A CB -0.541 18.502 19.000 0.072 0.000 0.814 113 A HN 0.364 nan 8.150 nan 0.000 0.446 114 R N -1.632 118.884 120.500 0.028 0.000 2.276 114 R HA 0.170 4.510 4.340 0.001 0.000 0.203 114 R C 1.286 177.609 176.300 0.038 0.000 1.017 114 R CA 0.532 56.642 56.100 0.017 0.000 1.010 114 R CB -0.164 30.123 30.300 -0.021 0.000 0.900 114 R HN 0.733 nan 8.270 nan 0.000 0.469 115 G N 1.304 110.144 108.800 0.067 0.000 2.147 115 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 115 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 115 G C 0.460 175.441 174.900 0.136 0.000 1.005 115 G CA 0.467 45.638 45.100 0.117 0.000 0.713 115 G HN 0.446 nan 8.290 nan 0.000 0.515 116 E N -1.760 118.483 120.200 0.071 0.000 2.158 116 E HA 0.039 4.390 4.350 0.001 0.000 0.191 116 E C 0.671 177.460 176.600 0.315 0.000 0.982 116 E CA 0.738 57.180 56.400 0.070 0.000 0.823 116 E CB 0.219 29.831 29.700 -0.147 0.000 0.766 116 E HN 0.557 nan 8.360 nan 0.000 0.468 117 W N 0.156 121.506 121.300 0.084 0.000 2.781 117 W HA 0.437 5.098 4.660 0.001 0.000 0.345 117 W C -0.301 176.323 176.519 0.175 0.000 1.085 117 W CA -1.149 56.270 57.345 0.124 0.000 1.198 117 W CB 0.753 30.277 29.460 0.106 0.000 1.423 117 W HN -0.200 nan 8.180 nan 0.000 0.532 118 I N 2.162 122.990 120.570 0.429 0.000 2.354 118 I HA 0.455 4.625 4.170 0.001 0.000 0.292 118 I C 0.741 176.956 176.117 0.165 0.000 0.989 118 I CA -0.400 61.075 61.300 0.292 0.000 1.188 118 I CB 0.647 38.831 38.000 0.306 0.000 1.342 118 I HN 0.429 nan 8.210 nan 0.000 0.457 119 G N 4.159 113.036 108.800 0.128 0.000 2.491 119 G HA2 0.802 4.763 3.960 0.001 0.000 0.327 119 G HA3 0.802 4.763 3.960 0.001 0.000 0.327 119 G C -1.160 173.727 174.900 -0.022 0.000 1.189 119 G CA -0.463 44.659 45.100 0.036 0.000 0.956 119 G HN 0.766 nan 8.290 nan 0.000 0.491 120 A N -0.541 122.234 122.820 -0.075 0.000 2.572 120 A HA 0.714 5.035 4.320 0.001 0.000 0.295 120 A C -1.908 175.796 177.584 0.199 0.000 1.072 120 A CA -0.599 51.458 52.037 0.035 0.000 0.691 120 A CB 1.731 20.685 19.000 -0.076 0.000 1.291 120 A HN 0.979 nan 8.150 nan 0.000 0.404 121 F N 1.180 121.195 119.950 0.109 0.000 2.458 121 F HA 0.614 5.141 4.527 0.001 0.000 0.336 121 F C -0.577 175.316 175.800 0.154 0.000 1.114 121 F CA -0.998 57.077 58.000 0.125 0.000 0.987 121 F CB 1.637 40.702 39.000 0.108 0.000 1.130 121 F HN 0.558 nan 8.300 nan 0.000 0.458 122 C N 8.243 127.209 119.300 -0.556 0.000 2.335 122 C HA 0.464 4.925 4.460 0.001 0.000 0.318 122 C C 0.580 175.266 174.990 -0.506 0.000 1.150 122 C CA -0.612 58.210 59.018 -0.326 0.000 1.466 122 C CB -0.069 27.610 27.740 -0.101 0.000 2.024 122 C HN 0.971 nan 8.230 nan 0.000 0.429 123 L N 2.647 123.674 121.223 -0.327 0.000 2.666 123 L HA 0.357 4.698 4.340 0.001 0.000 0.184 123 L C 1.307 178.177 176.870 -0.001 0.000 1.092 123 L CA 1.368 56.110 54.840 -0.163 0.000 0.857 123 L CB -0.602 41.489 42.059 0.053 0.000 1.281 123 L HN 0.548 nan 8.230 nan 0.000 0.489 124 T N 2.055 116.657 114.554 0.081 0.000 2.939 124 T HA 0.122 4.472 4.350 0.001 0.000 0.312 124 T C -0.150 174.606 174.700 0.094 0.000 1.064 124 T CA 0.506 62.678 62.100 0.120 0.000 1.136 124 T CB 0.047 69.038 68.868 0.204 0.000 1.035 124 T HN 0.272 nan 8.240 nan 0.000 0.538 125 E N 2.717 122.971 120.200 0.091 0.000 2.343 125 E HA 0.251 4.601 4.350 0.001 0.000 0.270 125 E C -1.889 174.760 176.600 0.081 0.000 0.895 125 E CA -2.334 54.103 56.400 0.062 0.000 0.767 125 E CB 1.978 31.698 29.700 0.033 0.000 1.248 125 E HN 0.207 nan 8.360 nan 0.000 0.440 126 P HA -0.233 nan 4.420 nan 0.000 0.218 126 P C 0.853 178.192 177.300 0.065 0.000 1.150 126 P CA 1.409 64.545 63.100 0.059 0.000 0.841 126 P CB 0.304 32.015 31.700 0.019 0.000 0.784 127 Q N -2.333 117.496 119.800 0.048 0.000 2.317 127 Q HA 0.369 4.710 4.340 0.001 0.000 0.220 127 Q C 0.128 176.154 176.000 0.044 0.000 0.873 127 Q CA 0.018 55.846 55.803 0.042 0.000 0.936 127 Q CB 0.378 29.132 28.738 0.026 0.000 1.105 127 Q HN 0.050 nan 8.270 nan 0.000 0.520 128 A N -1.030 121.820 122.820 0.051 0.000 2.357 128 A HA 0.753 5.073 4.320 0.001 0.000 0.295 128 A C 0.363 177.987 177.584 0.066 0.000 1.121 128 A CA -0.080 51.986 52.037 0.048 0.000 0.742 128 A CB 1.131 20.152 19.000 0.035 0.000 1.181 128 A HN 0.245 nan 8.150 nan 0.000 0.454 129 G N 0.203 109.040 108.800 0.061 0.000 2.446 129 G HA2 0.240 4.201 3.960 0.001 0.000 0.200 129 G HA3 0.240 4.201 3.960 0.001 0.000 0.200 129 G C 1.281 176.211 174.900 0.050 0.000 1.707 129 G CA 0.958 46.099 45.100 0.068 0.000 0.697 129 G HN 0.606 nan 8.290 nan 0.000 0.675 130 S N 0.677 116.397 115.700 0.032 0.000 2.419 130 S HA -0.040 4.431 4.470 0.001 0.000 0.233 130 S C 0.882 175.495 174.600 0.022 0.000 1.016 130 S CA 1.066 59.279 58.200 0.021 0.000 0.974 130 S CB -0.074 63.131 63.200 0.009 0.000 0.786 130 S HN 0.391 nan 8.310 nan 0.000 0.492 131 D N 0.853 121.268 120.400 0.024 0.000 2.767 131 D HA 0.539 5.179 4.640 0.001 0.000 0.241 131 D C 0.865 177.179 176.300 0.024 0.000 1.187 131 D CA -0.122 53.889 54.000 0.019 0.000 0.999 131 D CB 0.172 40.981 40.800 0.015 0.000 1.042 131 D HN 0.135 nan 8.370 nan 0.000 0.510 132 A N 2.633 125.472 122.820 0.030 0.000 1.933 132 A HA -0.168 4.153 4.320 0.001 0.000 0.218 132 A C 1.969 179.563 177.584 0.017 0.000 1.175 132 A CA 1.000 53.059 52.037 0.036 0.000 0.628 132 A CB -0.357 18.678 19.000 0.059 0.000 0.814 132 A HN 0.427 nan 8.150 nan 0.000 0.444 133 K N 0.651 121.056 120.400 0.008 0.000 2.589 133 K HA -0.112 4.209 4.320 0.001 0.000 0.195 133 K C 0.589 177.185 176.600 -0.007 0.000 1.042 133 K CA 1.271 57.554 56.287 -0.006 0.000 0.940 133 K CB -0.218 32.276 32.500 -0.011 0.000 0.776 133 K HN 0.580 nan 8.250 nan 0.000 0.487 134 S N -0.162 115.539 115.700 0.001 0.000 2.977 134 S HA 0.174 4.645 4.470 0.001 0.000 0.250 134 S C 0.035 174.638 174.600 0.004 0.000 1.005 134 S CA -1.050 57.150 58.200 0.001 0.000 1.081 134 S CB -0.569 62.633 63.200 0.003 0.000 1.018 134 S HN 0.248 nan 8.310 nan 0.000 0.539 135 L N -0.490 120.735 121.223 0.003 0.000 2.473 135 L HA 0.573 4.914 4.340 0.001 0.000 0.268 135 L C 0.947 177.817 176.870 0.001 0.000 1.215 135 L CA -0.231 54.611 54.840 0.005 0.000 0.823 135 L CB 0.087 42.146 42.059 0.001 0.000 1.099 135 L HN 0.108 nan 8.230 nan 0.000 0.483 136 R N 0.951 121.452 120.500 0.002 0.000 2.596 136 R HA 0.449 4.790 4.340 0.001 0.000 0.369 136 R C -0.171 176.128 176.300 -0.000 0.000 1.042 136 R CA -0.065 56.035 56.100 0.001 0.000 1.120 136 R CB 0.752 31.053 30.300 0.002 0.000 1.353 136 R HN 0.842 nan 8.270 nan 0.000 0.564 137 A N 1.771 124.591 122.820 -0.001 0.000 2.450 137 A HA 0.156 4.476 4.320 0.001 0.000 0.255 137 A C -0.073 177.518 177.584 0.013 0.000 1.096 137 A CA 0.045 52.081 52.037 -0.001 0.000 0.778 137 A CB 0.289 19.286 19.000 -0.005 0.000 1.031 137 A HN 0.219 nan 8.150 nan 0.000 0.494 138 E N 0.464 120.671 120.200 0.011 0.000 2.222 138 E HA 0.619 4.970 4.350 0.001 0.000 0.272 138 E C -0.475 176.145 176.600 0.033 0.000 0.982 138 E CA -0.556 55.859 56.400 0.026 0.000 0.842 138 E CB 1.906 31.616 29.700 0.018 0.000 1.144 138 E HN 0.750 nan 8.360 nan 0.000 0.397 139 A N 2.754 125.614 122.820 0.067 0.000 2.599 139 A HA 0.340 4.661 4.320 0.001 0.000 0.281 139 A C -0.765 176.912 177.584 0.156 0.000 1.137 139 A CA -0.862 51.217 52.037 0.070 0.000 0.767 139 A CB 0.480 19.571 19.000 0.151 0.000 1.266 139 A HN 0.675 nan 8.150 nan 0.000 0.420 140 R N 1.676 122.265 120.500 0.148 0.000 2.474 140 R HA 0.677 5.018 4.340 0.001 0.000 0.295 140 R C -0.670 175.761 176.300 0.218 0.000 0.980 140 R CA -0.748 55.453 56.100 0.168 0.000 0.934 140 R CB 1.373 31.727 30.300 0.089 0.000 1.101 140 R HN 0.551 nan 8.270 nan 0.000 0.469 141 R N 1.865 122.471 120.500 0.177 0.000 2.399 141 R HA 0.107 4.448 4.340 0.001 0.000 0.324 141 R C -0.454 175.819 176.300 -0.046 0.000 1.030 141 R CA -0.120 55.973 56.100 -0.010 0.000 0.984 141 R CB 1.072 31.363 30.300 -0.016 0.000 0.961 141 R HN 0.430 nan 8.270 nan 0.000 0.433 142 V N 3.868 123.732 119.914 -0.084 0.000 2.581 142 V HA 0.214 4.334 4.120 0.001 0.000 0.303 142 V C -0.356 175.721 176.094 -0.027 0.000 1.041 142 V CA -1.095 61.203 62.300 -0.002 0.000 0.907 142 V CB 1.708 33.589 31.823 0.097 0.000 0.994 142 V HN 0.678 nan 8.190 nan 0.000 0.442 143 K N 5.027 125.415 120.400 -0.020 0.000 2.405 143 K HA 0.378 4.698 4.320 0.001 0.000 0.276 143 K C 1.012 177.622 176.600 0.017 0.000 1.099 143 K CA 0.992 57.265 56.287 -0.024 0.000 1.120 143 K CB 0.092 32.575 32.500 -0.027 0.000 0.877 143 K HN 1.167 nan 8.250 nan 0.000 0.472 144 G N 1.415 110.234 108.800 0.032 0.000 2.428 144 G HA2 -0.134 3.827 3.960 0.001 0.000 0.199 144 G HA3 -0.134 3.827 3.960 0.001 0.000 0.199 144 G C 0.466 175.493 174.900 0.211 0.000 1.005 144 G CA -0.219 44.973 45.100 0.153 0.000 0.671 144 G HN 0.942 nan 8.290 nan 0.000 0.485 145 G N -0.829 107.983 108.800 0.019 0.000 2.680 145 G HA2 0.581 4.542 3.960 0.001 0.000 0.092 145 G HA3 0.581 4.542 3.960 0.001 0.000 0.092 145 G C -1.081 173.326 174.900 -0.821 0.000 1.097 145 G CA 0.288 45.160 45.100 -0.379 0.000 1.368 145 G HN 0.890 nan 8.290 nan 0.000 0.619 146 F N -0.762 119.001 119.950 -0.311 0.000 2.686 146 F HA 0.689 5.217 4.527 0.001 0.000 0.311 146 F C -0.604 175.047 175.800 -0.249 0.000 1.128 146 F CA -0.900 56.950 58.000 -0.250 0.000 0.946 146 F CB 2.427 41.163 39.000 -0.439 0.000 1.336 146 F HN 0.276 nan 8.300 nan 0.000 0.457 147 V N 3.291 123.244 119.914 0.064 0.000 2.443 147 V HA 0.445 4.565 4.120 0.001 0.000 0.293 147 V C -0.540 175.524 176.094 -0.050 0.000 1.021 147 V CA -0.644 61.672 62.300 0.027 0.000 0.848 147 V CB 1.567 33.438 31.823 0.081 0.000 0.998 147 V HN 0.498 nan 8.190 nan 0.000 0.424 148 L N 5.056 126.206 121.223 -0.122 0.000 2.325 148 L HA 0.657 4.998 4.340 0.001 0.000 0.279 148 L C -0.182 176.641 176.870 -0.078 0.000 1.054 148 L CA -0.382 54.380 54.840 -0.129 0.000 0.804 148 L CB 1.229 43.168 42.059 -0.200 0.000 1.200 148 L HN 0.578 nan 8.230 nan 0.000 0.436 149 N N 1.982 120.649 118.700 -0.055 0.000 2.397 149 N HA 0.719 5.460 4.740 0.001 0.000 0.291 149 N C -0.494 174.991 175.510 -0.042 0.000 1.065 149 N CA -0.277 52.744 53.050 -0.049 0.000 0.884 149 N CB 2.712 41.180 38.487 -0.032 0.000 1.551 149 N HN 0.869 nan 8.380 nan 0.000 0.487 150 G N -0.324 108.444 108.800 -0.053 0.000 2.317 150 G HA2 0.350 4.311 3.960 0.001 0.000 0.293 150 G HA3 0.350 4.311 3.960 0.001 0.000 0.293 150 G C -2.102 172.763 174.900 -0.058 0.000 1.287 150 G CA -0.478 44.595 45.100 -0.045 0.000 0.850 150 G HN 0.271 nan 8.290 nan 0.000 0.515 151 V N 1.093 120.979 119.914 -0.046 0.000 2.612 151 V HA 0.583 4.704 4.120 0.001 0.000 0.301 151 V C -0.945 175.129 176.094 -0.033 0.000 1.059 151 V CA -1.132 61.138 62.300 -0.050 0.000 0.886 151 V CB 1.788 33.583 31.823 -0.047 0.000 1.007 151 V HN 0.633 nan 8.190 nan 0.000 0.426 152 K N 2.816 123.196 120.400 -0.034 0.000 2.182 152 K HA 0.752 5.072 4.320 0.001 0.000 0.262 152 K C -0.058 176.545 176.600 0.005 0.000 0.957 152 K CA -0.267 56.015 56.287 -0.007 0.000 0.842 152 K CB 2.184 34.676 32.500 -0.014 0.000 1.099 152 K HN 0.865 nan 8.250 nan 0.000 0.438 153 S N -0.364 115.361 115.700 0.043 0.000 2.648 153 S HA 0.505 4.976 4.470 0.001 0.000 0.305 153 S C -0.428 174.272 174.600 0.168 0.000 1.094 153 S CA -0.808 57.398 58.200 0.011 0.000 0.983 153 S CB 0.767 63.947 63.200 -0.033 0.000 1.101 153 S HN 0.823 nan 8.310 nan 0.000 0.514 154 W N -0.242 121.084 121.300 0.042 0.000 4.141 154 W HA -0.136 4.525 4.660 0.001 0.000 0.336 154 W C -0.527 176.030 176.519 0.062 0.000 1.258 154 W CA -0.353 57.021 57.345 0.048 0.000 0.747 154 W CB -1.486 28.005 29.460 0.051 0.000 2.338 154 W HN 0.483 nan 8.180 nan 0.000 1.410 155 I N 1.111 121.813 120.570 0.220 0.000 2.494 155 I HA 0.035 4.205 4.170 0.001 0.000 0.289 155 I C 1.308 177.541 176.117 0.194 0.000 1.106 155 I CA 0.220 61.643 61.300 0.205 0.000 1.369 155 I CB -0.447 37.665 38.000 0.187 0.000 1.410 155 I HN -0.162 nan 8.210 nan 0.000 0.523 156 T N 5.470 120.137 114.554 0.190 0.000 2.888 156 T HA 0.119 4.470 4.350 0.001 0.000 0.301 156 T C 1.083 175.875 174.700 0.153 0.000 1.001 156 T CA 0.119 62.314 62.100 0.159 0.000 1.147 156 T CB 0.453 69.384 68.868 0.105 0.000 0.931 156 T HN 0.752 nan 8.240 nan 0.000 0.541 157 S N 0.116 115.922 115.700 0.176 0.000 3.018 157 S HA -0.185 4.286 4.470 0.001 0.000 0.274 157 S C 0.774 175.385 174.600 0.017 0.000 1.300 157 S CA 0.349 58.621 58.200 0.120 0.000 1.179 157 S CB -1.650 61.609 63.200 0.098 0.000 1.427 157 S HN 1.252 nan 8.310 nan 0.000 0.668 158 A N 0.581 123.432 122.820 0.052 0.000 2.565 158 A HA 0.464 4.784 4.320 0.001 0.000 0.237 158 A C 1.782 179.056 177.584 -0.516 0.000 1.053 158 A CA 1.117 53.114 52.037 -0.067 0.000 0.755 158 A CB -0.617 18.389 19.000 0.010 0.000 0.980 158 A HN 2.045 nan 8.150 nan 0.000 0.506 159 G N 1.014 109.054 108.800 -1.267 0.000 2.234 159 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 159 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 159 G C 0.770 175.216 174.900 -0.757 0.000 0.987 159 G CA 0.878 45.126 45.100 -1.421 0.000 0.625 159 G HN 0.960 nan 8.290 nan 0.000 0.532 160 H N 0.024 118.875 119.070 -0.365 0.000 2.695 160 H HA 0.517 5.073 4.556 0.001 0.000 0.267 160 H C 1.916 177.217 175.328 -0.044 0.000 0.973 160 H CA 0.718 56.632 56.048 -0.223 0.000 1.223 160 H CB 0.165 29.453 29.762 -0.790 0.000 1.442 160 H HN 0.682 nan 8.280 nan 0.000 0.478 161 A N 0.962 123.733 122.820 -0.082 0.000 2.425 161 A HA 0.053 4.374 4.320 0.001 0.000 0.249 161 A C 0.984 178.428 177.584 -0.234 0.000 1.084 161 A CA 0.082 51.988 52.037 -0.217 0.000 0.781 161 A CB 0.297 18.926 19.000 -0.618 0.000 1.019 161 A HN 0.504 nan 8.150 nan 0.000 0.490 162 H N 1.390 120.316 119.070 -0.239 0.000 2.415 162 H HA 0.268 4.825 4.556 0.001 0.000 0.297 162 H C 0.166 175.288 175.328 -0.344 0.000 1.048 162 H CA 1.253 57.090 56.048 -0.352 0.000 1.365 162 H CB 0.129 29.404 29.762 -0.812 0.000 1.421 162 H HN 0.457 nan 8.280 nan 0.000 0.533 163 L N 1.088 122.155 121.223 -0.260 0.000 2.341 163 L HA 0.330 4.671 4.340 0.001 0.000 0.278 163 L C -1.952 174.742 176.870 -0.294 0.000 1.005 163 L CA -0.828 53.907 54.840 -0.174 0.000 0.818 163 L CB 1.066 43.153 42.059 0.046 0.000 1.259 163 L HN 0.069 nan 8.230 nan 0.000 0.418 164 Y N 3.999 124.285 120.300 -0.024 0.000 2.331 164 Y HA 0.522 5.072 4.550 0.001 0.000 0.334 164 Y C -0.179 175.723 175.900 0.003 0.000 0.960 164 Y CA -0.859 57.252 58.100 0.018 0.000 1.130 164 Y CB 2.067 40.547 38.460 0.033 0.000 1.164 164 Y HN 0.268 nan 8.280 nan 0.000 0.458 165 V N 5.642 125.647 119.914 0.153 0.000 2.339 165 V HA 0.209 4.330 4.120 0.001 0.000 0.261 165 V C -0.208 175.878 176.094 -0.014 0.000 1.058 165 V CA -0.614 61.752 62.300 0.109 0.000 0.897 165 V CB 0.256 32.221 31.823 0.237 0.000 1.052 165 V HN 0.516 nan 8.190 nan 0.000 0.480 166 V N 6.500 126.427 119.914 0.022 0.000 2.439 166 V HA 0.419 4.540 4.120 0.001 0.000 0.282 166 V C 0.285 176.354 176.094 -0.041 0.000 1.039 166 V CA -0.582 61.700 62.300 -0.030 0.000 0.913 166 V CB 1.576 33.423 31.823 0.041 0.000 0.983 166 V HN 0.668 nan 8.190 nan 0.000 0.460 167 M N 4.811 124.327 119.600 -0.140 0.000 2.080 167 M HA 0.673 5.154 4.480 0.001 0.000 0.350 167 M C -0.002 176.271 176.300 -0.045 0.000 1.173 167 M CA -0.083 55.146 55.300 -0.119 0.000 1.052 167 M CB 0.759 33.273 32.600 -0.144 0.000 1.577 167 M HN 0.772 nan 8.290 nan 0.000 0.455 168 A N 3.812 126.627 122.820 -0.008 0.000 2.485 168 A HA 0.856 5.177 4.320 0.001 0.000 0.292 168 A C -0.677 176.918 177.584 0.018 0.000 1.147 168 A CA -0.865 51.209 52.037 0.062 0.000 0.750 168 A CB 1.931 21.058 19.000 0.211 0.000 1.331 168 A HN 0.777 nan 8.150 nan 0.000 0.419 169 R N -0.038 120.483 120.500 0.033 0.000 2.474 169 R HA 0.619 4.960 4.340 0.001 0.000 0.295 169 R C -0.136 176.195 176.300 0.050 0.000 0.980 169 R CA 0.414 56.522 56.100 0.013 0.000 0.934 169 R CB 1.176 31.480 30.300 0.006 0.000 1.101 169 R HN 0.990 nan 8.270 nan 0.000 0.469 170 T N -0.948 113.628 114.554 0.037 0.000 2.773 170 T HA 0.254 4.605 4.350 0.001 0.000 0.278 170 T C 0.742 175.476 174.700 0.058 0.000 1.011 170 T CA -0.900 61.248 62.100 0.081 0.000 1.014 170 T CB 1.235 70.169 68.868 0.110 0.000 1.293 170 T HN 0.468 nan 8.240 nan 0.000 0.554 171 E N 0.559 120.806 120.200 0.079 0.000 2.118 171 E HA -0.098 4.252 4.350 0.001 0.000 0.195 171 E C 1.711 178.332 176.600 0.034 0.000 0.992 171 E CA 1.246 57.679 56.400 0.055 0.000 0.804 171 E CB -0.183 29.555 29.700 0.065 0.000 0.741 171 E HN 0.621 nan 8.360 nan 0.000 0.458 172 K N -0.045 120.377 120.400 0.036 0.000 2.418 172 K HA 0.111 4.432 4.320 0.001 0.000 0.195 172 K C 0.870 177.458 176.600 -0.020 0.000 1.035 172 K CA 0.607 56.900 56.287 0.010 0.000 1.003 172 K CB 0.556 33.065 32.500 0.016 0.000 0.793 172 K HN 0.167 nan 8.250 nan 0.000 0.494 173 G N 0.828 109.613 108.800 -0.025 0.000 2.315 173 G HA2 -0.070 3.890 3.960 0.001 0.000 0.296 173 G HA3 -0.070 3.890 3.960 0.001 0.000 0.296 173 G C -1.153 173.701 174.900 -0.078 0.000 1.289 173 G CA -1.098 43.972 45.100 -0.051 0.000 0.996 173 G HN 0.019 nan 8.290 nan 0.000 0.487 174 I N 1.555 122.066 120.570 -0.098 0.000 2.533 174 I HA 0.384 4.554 4.170 0.001 0.000 0.284 174 I C 0.559 176.555 176.117 -0.202 0.000 1.109 174 I CA 0.414 61.640 61.300 -0.123 0.000 1.412 174 I CB 0.848 38.788 38.000 -0.101 0.000 1.396 174 I HN 0.427 nan 8.210 nan 0.000 0.543 175 S N 4.143 119.674 115.700 -0.281 0.000 2.667 175 S HA 0.794 5.265 4.470 0.001 0.000 0.292 175 S C -0.555 173.709 174.600 -0.560 0.000 1.126 175 S CA -0.764 57.166 58.200 -0.451 0.000 0.881 175 S CB 2.069 64.885 63.200 -0.641 0.000 1.132 175 S HN 0.699 nan 8.310 nan 0.000 0.492 176 A N 1.181 123.683 122.820 -0.530 0.000 2.304 176 A HA 0.838 5.159 4.320 0.001 0.000 0.323 176 A C -1.376 175.868 177.584 -0.567 0.000 1.195 176 A CA -0.342 51.473 52.037 -0.370 0.000 0.826 176 A CB 0.032 19.015 19.000 -0.027 0.000 1.184 176 A HN 0.508 nan 8.150 nan 0.000 0.496 177 F N 0.650 120.558 119.950 -0.070 0.000 2.561 177 F HA 0.579 5.107 4.527 0.001 0.000 0.321 177 F C -0.121 175.641 175.800 -0.063 0.000 1.065 177 F CA -0.865 57.078 58.000 -0.095 0.000 0.934 177 F CB 2.044 40.955 39.000 -0.149 0.000 1.215 177 F HN 0.341 nan 8.300 nan 0.000 0.471 178 L N 3.429 124.740 121.223 0.147 0.000 2.295 178 L HA 0.584 4.925 4.340 0.001 0.000 0.281 178 L C -1.074 175.785 176.870 -0.018 0.000 1.018 178 L CA -0.693 54.136 54.840 -0.018 0.000 0.841 178 L CB 1.146 43.093 42.059 -0.187 0.000 1.218 178 L HN 0.255 nan 8.230 nan 0.000 0.424 179 V N 3.014 122.937 119.914 0.016 0.000 2.384 179 V HA 0.307 4.427 4.120 0.001 0.000 0.287 179 V C 0.191 176.314 176.094 0.049 0.000 1.020 179 V CA -0.721 61.590 62.300 0.019 0.000 0.850 179 V CB 1.732 33.557 31.823 0.005 0.000 0.987 179 V HN 0.681 nan 8.190 nan 0.000 0.436 180 E N 2.808 122.996 120.200 -0.020 0.000 2.314 180 E HA 0.346 4.696 4.350 0.001 0.000 0.262 180 E C -0.228 176.301 176.600 -0.119 0.000 1.093 180 E CA -0.758 55.548 56.400 -0.157 0.000 0.908 180 E CB 1.556 31.143 29.700 -0.188 0.000 1.091 180 E HN 0.521 nan 8.360 nan 0.000 0.425 181 K N -0.175 120.069 120.400 -0.260 0.000 2.230 181 K HA 0.109 4.430 4.320 0.001 0.000 0.253 181 K C 0.852 177.407 176.600 -0.075 0.000 1.008 181 K CA 0.976 57.243 56.287 -0.033 0.000 0.910 181 K CB 0.352 32.844 32.500 -0.012 0.000 0.994 181 K HN 0.677 nan 8.250 nan 0.000 0.495 182 G N 0.896 109.692 108.800 -0.008 0.000 2.417 182 G HA2 -0.284 3.677 3.960 0.001 0.000 0.233 182 G HA3 -0.284 3.677 3.960 0.001 0.000 0.233 182 G C 0.132 175.011 174.900 -0.035 0.000 1.103 182 G CA 0.424 45.516 45.100 -0.014 0.000 0.647 182 G HN 0.695 nan 8.290 nan 0.000 0.512 183 T N 4.466 118.992 114.554 -0.045 0.000 2.867 183 T HA 0.367 4.718 4.350 0.001 0.000 0.290 183 T C -1.967 172.695 174.700 -0.063 0.000 1.025 183 T CA 0.490 62.568 62.100 -0.037 0.000 1.146 183 T CB 0.798 69.639 68.868 -0.045 0.000 1.024 183 T HN 0.280 nan 8.240 nan 0.000 0.519 184 P HA 0.234 nan 4.420 nan 0.000 0.263 184 P C 1.092 178.351 177.300 -0.068 0.000 1.195 184 P CA 0.878 63.952 63.100 -0.044 0.000 0.762 184 P CB 0.295 31.987 31.700 -0.013 0.000 0.799 185 G N 2.353 111.091 108.800 -0.103 0.000 2.345 185 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 185 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 185 G C -0.140 174.640 174.900 -0.200 0.000 1.058 185 G CA -0.320 44.705 45.100 -0.124 0.000 0.632 185 G HN 0.592 nan 8.290 nan 0.000 0.508 186 L N 2.435 123.507 121.223 -0.252 0.000 2.462 186 L HA 0.690 5.031 4.340 0.001 0.000 0.272 186 L C 0.493 177.005 176.870 -0.596 0.000 1.166 186 L CA 1.052 55.641 54.840 -0.419 0.000 0.880 186 L CB 1.268 43.072 42.059 -0.424 0.000 1.142 186 L HN 0.465 nan 8.230 nan 0.000 0.473 187 S N 3.747 119.011 115.700 -0.726 0.000 2.632 187 S HA 0.815 5.285 4.470 0.001 0.000 0.289 187 S C -1.363 172.676 174.600 -0.934 0.000 1.115 187 S CA -0.544 57.222 58.200 -0.724 0.000 0.889 187 S CB 0.774 63.763 63.200 -0.352 0.000 1.116 187 S HN 0.312 nan 8.310 nan 0.000 0.486 188 F N 0.999 120.861 119.950 -0.145 0.000 2.561 188 F HA 0.607 5.135 4.527 0.001 0.000 0.313 188 F C 0.896 176.623 175.800 -0.123 0.000 1.126 188 F CA -0.723 57.190 58.000 -0.145 0.000 0.918 188 F CB 1.585 40.498 39.000 -0.146 0.000 1.199 188 F HN 0.718 nan 8.300 nan 0.000 0.444 189 G N 1.635 110.471 108.800 0.061 0.000 2.621 189 G HA2 0.478 4.438 3.960 0.001 0.000 0.271 189 G HA3 0.478 4.438 3.960 0.001 0.000 0.271 189 G C -0.348 174.534 174.900 -0.030 0.000 1.236 189 G CA -0.920 44.169 45.100 -0.018 0.000 0.958 189 G HN 0.570 nan 8.290 nan 0.000 0.512 190 R N 0.935 121.397 120.500 -0.064 0.000 2.490 190 R HA 0.223 4.564 4.340 0.001 0.000 0.280 190 R C -2.024 174.202 176.300 -0.123 0.000 1.077 190 R CA -1.157 54.891 56.100 -0.085 0.000 1.065 190 R CB 0.660 30.912 30.300 -0.079 0.000 1.003 190 R HN 0.377 nan 8.270 nan 0.000 0.470 191 P HA -0.105 nan 4.420 nan 0.000 0.264 191 P C -0.782 176.421 177.300 -0.161 0.000 1.183 191 P CA 0.386 63.371 63.100 -0.192 0.000 0.763 191 P CB 0.550 32.015 31.700 -0.392 0.000 0.807 192 E N 2.660 122.766 120.200 -0.156 0.000 2.360 192 E HA 0.086 4.437 4.350 0.001 0.000 0.269 192 E C 0.116 176.697 176.600 -0.032 0.000 1.022 192 E CA 0.023 56.330 56.400 -0.154 0.000 0.887 192 E CB 0.650 30.148 29.700 -0.336 0.000 0.990 192 E HN 0.462 nan 8.360 nan 0.000 0.426 193 E N 2.643 122.837 120.200 -0.011 0.000 2.259 193 E HA 0.153 4.503 4.350 0.001 0.000 0.281 193 E C 0.117 176.792 176.600 0.125 0.000 1.037 193 E CA -0.140 56.287 56.400 0.045 0.000 0.854 193 E CB 0.845 30.553 29.700 0.012 0.000 1.051 193 E HN 0.352 nan 8.360 nan 0.000 0.409 194 K N 2.185 122.707 120.400 0.204 0.000 2.399 194 K HA 0.348 4.668 4.320 0.001 0.000 0.260 194 K C 0.672 177.398 176.600 0.211 0.000 1.049 194 K CA -0.908 55.511 56.287 0.220 0.000 0.890 194 K CB 0.957 33.614 32.500 0.261 0.000 1.430 194 K HN 0.325 nan 8.250 nan 0.000 0.459 195 M N 0.247 119.916 119.600 0.116 0.000 2.080 195 M HA -0.070 4.410 4.480 0.001 0.000 0.260 195 M C 0.493 176.724 176.300 -0.115 0.000 1.068 195 M CA 2.406 57.739 55.300 0.054 0.000 1.109 195 M CB -0.118 32.489 32.600 0.013 0.000 1.342 195 M HN 0.913 nan 8.290 nan 0.000 0.405 196 G N -1.904 106.764 108.800 -0.220 0.000 3.058 196 G HA2 0.452 4.413 3.960 0.001 0.000 0.282 196 G HA3 0.452 4.413 3.960 0.001 0.000 0.282 196 G C -0.324 174.371 174.900 -0.342 0.000 1.248 196 G CA -0.706 44.112 45.100 -0.470 0.000 0.822 196 G HN 0.397 nan 8.290 nan 0.000 0.579 197 L N 0.162 121.234 121.223 -0.252 0.000 3.781 197 L HA -0.279 4.062 4.340 0.001 0.000 0.426 197 L C 1.596 178.465 176.870 -0.001 0.000 1.197 197 L CA 0.394 55.171 54.840 -0.105 0.000 0.907 197 L CB -1.656 40.362 42.059 -0.068 0.000 1.812 197 L HN 0.784 nan 8.230 nan 0.000 0.956 198 H N -0.234 118.857 119.070 0.034 0.000 2.357 198 H HA -0.219 4.338 4.556 0.001 0.000 0.296 198 H C 2.102 177.502 175.328 0.121 0.000 1.108 198 H CA 1.450 57.540 56.048 0.070 0.000 1.273 198 H CB 0.149 29.935 29.762 0.040 0.000 1.367 198 H HN 0.685 nan 8.280 nan 0.000 0.498 199 A N 0.858 123.784 122.820 0.177 0.000 2.067 199 A HA 0.230 4.550 4.320 0.001 0.000 0.217 199 A C 1.566 179.137 177.584 -0.021 0.000 1.156 199 A CA 0.624 52.703 52.037 0.070 0.000 0.683 199 A CB -0.103 18.903 19.000 0.010 0.000 0.808 199 A HN 0.358 nan 8.150 nan 0.000 0.455 200 A N 0.984 123.828 122.820 0.040 0.000 2.807 200 A HA 0.394 4.714 4.320 0.001 0.000 0.307 200 A C -0.250 177.480 177.584 0.244 0.000 1.532 200 A CA -0.487 51.578 52.037 0.046 0.000 1.215 200 A CB -0.996 17.997 19.000 -0.012 0.000 1.127 200 A HN 0.634 nan 8.150 nan 0.000 0.543 201 H N 1.688 120.887 119.070 0.215 0.000 3.034 201 H HA 0.228 4.784 4.556 0.001 0.000 0.324 201 H C 0.598 176.019 175.328 0.155 0.000 1.015 201 H CA 1.063 57.231 56.048 0.200 0.000 1.429 201 H CB 0.622 30.541 29.762 0.262 0.000 1.429 201 H HN 0.657 nan 8.280 nan 0.000 0.585 202 T N 0.835 115.519 114.554 0.217 0.000 2.928 202 T HA 0.734 5.084 4.350 0.001 0.000 0.296 202 T C -0.565 174.143 174.700 0.013 0.000 1.000 202 T CA -0.798 61.400 62.100 0.163 0.000 0.989 202 T CB 1.920 70.965 68.868 0.296 0.000 1.005 202 T HN 0.747 nan 8.240 nan 0.000 0.442 203 A N 2.488 125.302 122.820 -0.010 0.000 2.529 203 A HA 0.790 5.110 4.320 0.001 0.000 0.296 203 A C -1.019 176.531 177.584 -0.057 0.000 1.205 203 A CA -1.101 50.881 52.037 -0.092 0.000 0.671 203 A CB 0.962 19.922 19.000 -0.067 0.000 1.301 203 A HN 0.841 nan 8.150 nan 0.000 0.450 204 E N -0.077 120.080 120.200 -0.071 0.000 2.331 204 E HA 0.438 4.788 4.350 0.001 0.000 0.272 204 E C -1.139 175.490 176.600 0.049 0.000 1.036 204 E CA -0.424 55.952 56.400 -0.040 0.000 0.864 204 E CB 1.618 31.271 29.700 -0.079 0.000 1.035 204 E HN 0.268 nan 8.360 nan 0.000 0.408 205 V N 4.339 124.274 119.914 0.034 0.000 2.293 205 V HA 0.211 4.332 4.120 0.001 0.000 0.275 205 V C -0.117 175.905 176.094 -0.119 0.000 1.021 205 V CA -0.481 61.830 62.300 0.018 0.000 0.815 205 V CB 0.559 32.385 31.823 0.005 0.000 1.025 205 V HN 0.528 nan 8.190 nan 0.000 0.448 206 R N 4.975 125.353 120.500 -0.203 0.000 2.254 206 R HA 0.658 4.998 4.340 0.001 0.000 0.318 206 R C -1.277 174.876 176.300 -0.245 0.000 1.031 206 R CA -0.521 55.461 56.100 -0.196 0.000 0.905 206 R CB 1.087 31.281 30.300 -0.177 0.000 1.050 206 R HN 0.496 nan 8.270 nan 0.000 0.456 207 L N 2.423 123.539 121.223 -0.177 0.000 2.345 207 L HA 0.326 4.667 4.340 0.001 0.000 0.274 207 L C -0.183 176.613 176.870 -0.123 0.000 0.999 207 L CA -0.048 54.690 54.840 -0.170 0.000 0.849 207 L CB 1.619 43.588 42.059 -0.150 0.000 1.220 207 L HN 0.588 nan 8.230 nan 0.000 0.422 208 E N 4.276 124.404 120.200 -0.121 0.000 2.183 208 E HA 0.223 4.574 4.350 0.001 0.000 0.250 208 E C -0.679 175.879 176.600 -0.069 0.000 0.901 208 E CA -0.334 56.014 56.400 -0.087 0.000 0.741 208 E CB 0.578 30.226 29.700 -0.086 0.000 1.182 208 E HN 0.481 nan 8.360 nan 0.000 0.425 209 E N 0.972 121.141 120.200 -0.051 0.000 2.320 209 E HA -0.137 4.214 4.350 0.001 0.000 0.234 209 E C -0.843 175.748 176.600 -0.015 0.000 1.183 209 E CA 0.485 56.870 56.400 -0.025 0.000 0.713 209 E CB -1.623 28.065 29.700 -0.020 0.000 1.226 209 E HN 0.297 nan 8.360 nan 0.000 0.382 210 V N 1.561 121.450 119.914 -0.042 0.000 2.461 210 V HA 0.266 4.387 4.120 0.001 0.000 0.275 210 V C 0.477 176.571 176.094 -0.000 0.000 1.047 210 V CA -0.348 61.927 62.300 -0.041 0.000 0.955 210 V CB 0.550 32.307 31.823 -0.110 0.000 0.988 210 V HN 0.268 nan 8.190 nan 0.000 0.471 211 F N 6.258 126.163 119.950 -0.075 0.000 2.404 211 F HA 0.614 5.142 4.527 0.001 0.000 0.345 211 F C -0.160 175.612 175.800 -0.046 0.000 1.110 211 F CA -0.357 57.609 58.000 -0.057 0.000 1.130 211 F CB 1.228 40.205 39.000 -0.039 0.000 1.129 211 F HN 0.228 nan 8.300 nan 0.000 0.500 212 V N 8.054 127.313 119.914 -1.092 0.000 2.443 212 V HA 0.344 4.464 4.120 0.001 0.000 0.293 212 V C -2.231 173.322 176.094 -0.901 0.000 1.021 212 V CA -2.009 59.837 62.300 -0.756 0.000 0.848 212 V CB 1.567 33.095 31.823 -0.492 0.000 0.998 212 V HN 0.669 nan 8.190 nan 0.000 0.424 213 P HA 0.056 nan 4.420 nan 0.000 0.269 213 P C 0.765 178.077 177.300 0.019 0.000 1.217 213 P CA 0.025 63.027 63.100 -0.163 0.000 0.783 213 P CB 0.853 32.595 31.700 0.071 0.000 0.898 214 E N 2.134 122.376 120.200 0.069 0.000 2.209 214 E HA -0.249 4.102 4.350 0.001 0.000 0.196 214 E C 1.358 178.083 176.600 0.209 0.000 0.993 214 E CA 1.822 58.310 56.400 0.147 0.000 0.819 214 E CB -0.408 29.337 29.700 0.075 0.000 0.745 214 E HN 0.589 nan 8.360 nan 0.000 0.477 215 E N -1.104 119.196 120.200 0.168 0.000 2.371 215 E HA -0.044 4.307 4.350 0.001 0.000 0.194 215 E C 1.177 177.905 176.600 0.213 0.000 1.012 215 E CA 0.528 57.034 56.400 0.176 0.000 0.860 215 E CB -0.119 29.672 29.700 0.152 0.000 0.811 215 E HN 0.064 nan 8.360 nan 0.000 0.502 216 N N 0.886 119.714 118.700 0.214 0.000 2.461 216 N HA 0.050 4.790 4.740 0.001 0.000 0.188 216 N C -0.228 175.433 175.510 0.251 0.000 1.134 216 N CA 0.069 53.249 53.050 0.217 0.000 0.878 216 N CB 0.144 38.717 38.487 0.142 0.000 0.972 216 N HN 0.232 nan 8.380 nan 0.000 0.456 217 L N 1.335 122.732 121.223 0.289 0.000 2.331 217 L HA 0.303 4.644 4.340 0.001 0.000 0.278 217 L C -0.504 176.434 176.870 0.114 0.000 1.106 217 L CA -0.576 54.415 54.840 0.251 0.000 0.824 217 L CB 0.587 42.831 42.059 0.308 0.000 1.142 217 L HN -0.108 nan 8.230 nan 0.000 0.443 218 L N 7.173 128.403 121.223 0.011 0.000 2.261 218 L HA 0.718 5.058 4.340 0.001 0.000 0.289 218 L C 0.686 177.578 176.870 0.036 0.000 1.059 218 L CA 1.049 55.902 54.840 0.021 0.000 0.816 218 L CB 0.047 42.113 42.059 0.013 0.000 1.191 218 L HN 0.982 nan 8.230 nan 0.000 0.431 219 G N 4.201 113.032 108.800 0.051 0.000 2.633 219 G HA2 -0.242 3.718 3.960 0.001 0.000 0.263 219 G HA3 -0.242 3.718 3.960 0.001 0.000 0.263 219 G C -0.238 174.758 174.900 0.160 0.000 1.310 219 G CA -0.309 44.853 45.100 0.104 0.000 0.914 219 G HN 0.747 nan 8.290 nan 0.000 0.569 220 E N 1.542 121.880 120.200 0.230 0.000 2.480 220 E HA 0.111 4.462 4.350 0.001 0.000 0.258 220 E C 1.012 177.608 176.600 -0.006 0.000 0.984 220 E CA 0.336 56.795 56.400 0.099 0.000 0.930 220 E CB 0.680 30.416 29.700 0.061 0.000 0.936 220 E HN 0.568 nan 8.360 nan 0.000 0.466 221 E N 1.212 121.403 120.200 -0.016 0.000 2.324 221 E HA 0.164 4.515 4.350 0.001 0.000 0.271 221 E C 0.722 177.260 176.600 -0.104 0.000 1.028 221 E CA 0.593 56.947 56.400 -0.078 0.000 0.890 221 E CB 0.201 29.910 29.700 0.016 0.000 1.004 221 E HN 0.682 nan 8.360 nan 0.000 0.431 222 G N 4.686 113.387 108.800 -0.165 0.000 2.175 222 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 222 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 222 G C 0.816 175.584 174.900 -0.220 0.000 0.982 222 G CA 0.388 45.396 45.100 -0.154 0.000 0.641 222 G HN 0.613 nan 8.290 nan 0.000 0.527 223 R N 0.440 120.740 120.500 -0.334 0.000 2.613 223 R HA 0.398 4.738 4.340 0.001 0.000 0.361 223 R C 2.154 177.909 176.300 -0.908 0.000 1.072 223 R CA 0.945 56.722 56.100 -0.538 0.000 1.089 223 R CB -0.488 29.486 30.300 -0.543 0.000 1.343 223 R HN 0.283 nan 8.270 nan 0.000 0.571 224 G N 1.118 109.585 108.800 -0.554 0.000 2.404 224 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 224 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 224 G C 1.090 175.838 174.900 -0.253 0.000 1.174 224 G CA 0.351 45.220 45.100 -0.385 0.000 0.780 224 G HN 0.306 nan 8.290 nan 0.000 0.537 225 L N 1.507 122.610 121.223 -0.201 0.000 2.127 225 L HA 0.084 4.424 4.340 0.001 0.000 0.211 225 L C 2.948 179.745 176.870 -0.122 0.000 1.089 225 L CA 1.968 56.748 54.840 -0.100 0.000 0.757 225 L CB -0.623 41.385 42.059 -0.086 0.000 0.899 225 L HN 0.240 nan 8.230 nan 0.000 0.434 226 A N -1.491 121.176 122.820 -0.255 0.000 1.898 226 A HA -0.198 4.122 4.320 0.001 0.000 0.216 226 A C 2.062 179.568 177.584 -0.129 0.000 1.181 226 A CA 1.609 53.513 52.037 -0.222 0.000 0.620 226 A CB -0.895 17.911 19.000 -0.323 0.000 0.819 226 A HN 0.507 nan 8.150 nan 0.000 0.442 227 Y N 0.049 120.208 120.300 -0.235 0.000 2.145 227 Y HA -0.091 4.460 4.550 0.001 0.000 0.286 227 Y C 2.974 178.893 175.900 0.031 0.000 1.145 227 Y CA 0.289 58.229 58.100 -0.266 0.000 1.148 227 Y CB -1.313 36.867 38.460 -0.467 0.000 0.981 227 Y HN 0.318 nan 8.280 nan 0.000 0.507 228 A N 0.492 123.411 122.820 0.165 0.000 1.865 228 A HA -0.175 4.145 4.320 0.001 0.000 0.217 228 A C 2.331 179.895 177.584 -0.033 0.000 1.191 228 A CA 1.919 53.997 52.037 0.068 0.000 0.623 228 A CB -1.251 17.855 19.000 0.176 0.000 0.826 228 A HN 0.462 nan 8.150 nan 0.000 0.444 229 L N -0.824 120.391 121.223 -0.013 0.000 2.131 229 L HA -0.193 4.147 4.340 0.001 0.000 0.210 229 L C 3.028 179.856 176.870 -0.070 0.000 1.092 229 L CA 0.904 55.714 54.840 -0.050 0.000 0.759 229 L CB -0.732 41.303 42.059 -0.040 0.000 0.903 229 L HN 0.457 nan 8.230 nan 0.000 0.435 230 A N 0.683 123.512 122.820 0.015 0.000 1.902 230 A HA -0.125 4.195 4.320 0.001 0.000 0.217 230 A C 2.373 179.840 177.584 -0.194 0.000 1.181 230 A CA 1.832 53.913 52.037 0.073 0.000 0.623 230 A CB -1.094 18.152 19.000 0.411 0.000 0.818 230 A HN 0.437 nan 8.150 nan 0.000 0.443 231 G N -0.910 107.620 108.800 -0.449 0.000 2.623 231 G HA2 0.079 4.040 3.960 0.001 0.000 0.214 231 G HA3 0.079 4.040 3.960 0.001 0.000 0.214 231 G C 1.410 175.987 174.900 -0.539 0.000 1.138 231 G CA 0.495 44.939 45.100 -1.092 0.000 0.794 231 G HN 0.405 nan 8.290 nan 0.000 0.535 232 L N 0.449 121.483 121.223 -0.316 0.000 2.083 232 L HA -0.083 4.258 4.340 0.001 0.000 0.209 232 L C 2.383 179.162 176.870 -0.152 0.000 1.083 232 L CA 1.104 55.825 54.840 -0.198 0.000 0.752 232 L CB -0.307 41.669 42.059 -0.138 0.000 0.899 232 L HN 0.111 nan 8.230 nan 0.000 0.433 233 D N -0.320 119.953 120.400 -0.212 0.000 2.104 233 D HA -0.157 4.484 4.640 0.001 0.000 0.194 233 D C 2.377 178.729 176.300 0.087 0.000 0.994 233 D CA 1.439 55.308 54.000 -0.218 0.000 0.830 233 D CB -0.070 40.306 40.800 -0.707 0.000 0.959 233 D HN 0.142 nan 8.370 nan 0.000 0.452 234 S N 0.021 115.787 115.700 0.110 0.000 2.356 234 S HA -0.097 4.374 4.470 0.001 0.000 0.223 234 S C 2.139 176.910 174.600 0.285 0.000 1.032 234 S CA 1.283 59.647 58.200 0.273 0.000 1.005 234 S CB -0.697 62.528 63.200 0.042 0.000 0.867 234 S HN 0.418 nan 8.310 nan 0.000 0.449 235 G N 1.601 110.458 108.800 0.094 0.000 2.469 235 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 235 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 235 G C 1.487 176.460 174.900 0.122 0.000 1.136 235 G CA 0.704 45.877 45.100 0.122 0.000 0.759 235 G HN 0.415 nan 8.290 nan 0.000 0.562 236 R N -0.437 120.107 120.500 0.074 0.000 2.092 236 R HA 0.027 4.368 4.340 0.001 0.000 0.231 236 R C 2.670 179.010 176.300 0.066 0.000 1.119 236 R CA 0.962 57.081 56.100 0.032 0.000 0.970 236 R CB -0.423 29.880 30.300 0.006 0.000 0.864 236 R HN 0.299 nan 8.270 nan 0.000 0.440 237 V N 0.212 120.229 119.914 0.171 0.000 2.407 237 V HA -0.165 3.955 4.120 0.001 0.000 0.248 237 V C 2.340 178.424 176.094 -0.017 0.000 1.055 237 V CA 2.113 64.495 62.300 0.136 0.000 1.049 237 V CB -0.859 31.133 31.823 0.282 0.000 0.662 237 V HN 0.551 nan 8.190 nan 0.000 0.455 238 G N -0.180 108.659 108.800 0.066 0.000 2.421 238 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 238 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 238 G C 1.633 176.469 174.900 -0.106 0.000 1.171 238 G CA 1.242 46.243 45.100 -0.166 0.000 0.775 238 G HN 0.403 nan 8.290 nan 0.000 0.543 239 V N 1.396 121.297 119.914 -0.023 0.000 2.548 239 V HA -0.033 4.087 4.120 0.001 0.000 0.249 239 V C 3.244 179.284 176.094 -0.090 0.000 1.055 239 V CA 1.683 63.948 62.300 -0.058 0.000 1.065 239 V CB -0.581 31.130 31.823 -0.187 0.000 0.681 239 V HN 0.474 nan 8.190 nan 0.000 0.462 240 A N 0.358 123.129 122.820 -0.082 0.000 1.902 240 A HA -0.111 4.209 4.320 0.001 0.000 0.217 240 A C 2.463 179.999 177.584 -0.080 0.000 1.181 240 A CA 2.013 54.011 52.037 -0.065 0.000 0.623 240 A CB -0.788 18.192 19.000 -0.033 0.000 0.818 240 A HN 0.547 nan 8.150 nan 0.000 0.443 241 A N -0.590 122.151 122.820 -0.133 0.000 1.908 241 A HA -0.252 4.068 4.320 0.001 0.000 0.218 241 A C 2.131 179.644 177.584 -0.119 0.000 1.181 241 A CA 1.814 53.750 52.037 -0.169 0.000 0.627 241 A CB -0.640 18.169 19.000 -0.319 0.000 0.818 241 A HN 0.669 nan 8.150 nan 0.000 0.445 242 Q N -0.722 119.021 119.800 -0.095 0.000 2.084 242 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 242 Q C 2.429 178.425 176.000 -0.008 0.000 0.978 242 Q CA 1.344 57.127 55.803 -0.033 0.000 0.844 242 Q CB -0.419 28.330 28.738 0.019 0.000 0.898 242 Q HN 0.685 nan 8.270 nan 0.000 0.426 243 A N 0.452 123.258 122.820 -0.023 0.000 1.940 243 A HA -0.160 4.161 4.320 0.001 0.000 0.219 243 A C 2.330 179.901 177.584 -0.021 0.000 1.176 243 A CA 1.440 53.466 52.037 -0.019 0.000 0.631 243 A CB -0.697 18.275 19.000 -0.047 0.000 0.814 243 A HN 0.223 nan 8.150 nan 0.000 0.446 244 V N -0.206 119.686 119.914 -0.036 0.000 2.358 244 V HA -0.162 3.959 4.120 0.001 0.000 0.246 244 V C 2.801 178.871 176.094 -0.041 0.000 1.047 244 V CA 1.869 64.142 62.300 -0.045 0.000 1.035 244 V CB -1.420 30.368 31.823 -0.058 0.000 0.658 244 V HN 0.611 nan 8.190 nan 0.000 0.452 245 G N -0.110 108.672 108.800 -0.029 0.000 2.418 245 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 245 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 245 G C 1.585 176.490 174.900 0.009 0.000 1.158 245 G CA 0.945 46.038 45.100 -0.011 0.000 0.771 245 G HN 0.486 nan 8.290 nan 0.000 0.545 246 I N 1.262 121.862 120.570 0.049 0.000 2.286 246 I HA -0.167 4.003 4.170 0.001 0.000 0.248 246 I C 3.245 179.356 176.117 -0.010 0.000 1.115 246 I CA 0.939 62.309 61.300 0.116 0.000 1.392 246 I CB -0.137 37.960 38.000 0.161 0.000 1.065 246 I HN 0.255 nan 8.210 nan 0.000 0.418 247 A N 0.547 123.359 122.820 -0.014 0.000 1.898 247 A HA -0.206 4.114 4.320 0.001 0.000 0.216 247 A C 2.449 180.019 177.584 -0.023 0.000 1.181 247 A CA 1.390 53.416 52.037 -0.018 0.000 0.620 247 A CB -0.552 18.427 19.000 -0.035 0.000 0.819 247 A HN 0.303 nan 8.150 nan 0.000 0.442 248 R N -0.570 119.904 120.500 -0.044 0.000 2.081 248 R HA -0.109 4.232 4.340 0.001 0.000 0.235 248 R C 2.301 178.589 176.300 -0.020 0.000 1.131 248 R CA 1.496 57.600 56.100 0.008 0.000 0.960 248 R CB -0.689 29.601 30.300 -0.017 0.000 0.856 248 R HN 0.472 nan 8.270 nan 0.000 0.436 249 G N 0.007 108.680 108.800 -0.211 0.000 2.446 249 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 249 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 249 G C 1.480 176.024 174.900 -0.593 0.000 1.168 249 G CA 0.923 45.754 45.100 -0.448 0.000 0.771 249 G HN 0.493 nan 8.290 nan 0.000 0.551 250 A N 0.096 122.504 122.820 -0.687 0.000 1.929 250 A HA 0.159 4.480 4.320 0.001 0.000 0.216 250 A C 2.143 179.714 177.584 -0.023 0.000 1.176 250 A CA 1.460 53.327 52.037 -0.284 0.000 0.628 250 A CB -0.488 18.473 19.000 -0.065 0.000 0.816 250 A HN 0.402 nan 8.150 nan 0.000 0.444 251 F N 1.348 121.236 119.950 -0.103 0.000 2.069 251 F HA -0.195 4.332 4.527 0.001 0.000 0.298 251 F C 2.165 177.966 175.800 0.003 0.000 1.113 251 F CA 2.310 60.297 58.000 -0.021 0.000 1.214 251 F CB -0.422 38.570 39.000 -0.014 0.000 0.978 251 F HN 0.376 nan 8.300 nan 0.000 0.474 252 E N 0.390 120.551 120.200 -0.064 0.000 2.118 252 E HA -0.236 4.114 4.350 0.001 0.000 0.195 252 E C 2.353 178.874 176.600 -0.131 0.000 0.992 252 E CA 1.761 58.078 56.400 -0.139 0.000 0.804 252 E CB -0.356 29.344 29.700 -0.001 0.000 0.741 252 E HN 0.526 nan 8.360 nan 0.000 0.458 253 I N 0.971 121.509 120.570 -0.053 0.000 2.252 253 I HA -0.218 3.953 4.170 0.001 0.000 0.245 253 I C 2.533 178.665 176.117 0.025 0.000 1.102 253 I CA 0.807 62.126 61.300 0.032 0.000 1.385 253 I CB -0.226 37.839 38.000 0.109 0.000 1.064 253 I HN 0.071 nan 8.210 nan 0.000 0.414 254 A N 0.669 123.458 122.820 -0.050 0.000 1.898 254 A HA -0.235 4.086 4.320 0.001 0.000 0.216 254 A C 2.380 179.918 177.584 -0.077 0.000 1.181 254 A CA 1.691 53.712 52.037 -0.027 0.000 0.620 254 A CB -0.460 18.516 19.000 -0.040 0.000 0.819 254 A HN 0.328 nan 8.150 nan 0.000 0.442 255 K N -0.235 119.978 120.400 -0.311 0.000 2.057 255 K HA -0.086 4.235 4.320 0.001 0.000 0.207 255 K C 2.130 178.659 176.600 -0.118 0.000 1.049 255 K CA 1.255 57.359 56.287 -0.306 0.000 0.931 255 K CB -0.320 31.844 32.500 -0.560 0.000 0.714 255 K HN 0.351 nan 8.250 nan 0.000 0.440 256 A N 0.206 122.980 122.820 -0.076 0.000 1.898 256 A HA -0.177 4.143 4.320 0.001 0.000 0.216 256 A C 2.054 179.655 177.584 0.029 0.000 1.181 256 A CA 1.281 53.307 52.037 -0.017 0.000 0.620 256 A CB -0.898 18.105 19.000 0.005 0.000 0.819 256 A HN 0.548 nan 8.150 nan 0.000 0.442 257 Y N 0.629 120.910 120.300 -0.031 0.000 2.181 257 Y HA -0.117 4.433 4.550 0.001 0.000 0.288 257 Y C 2.584 178.481 175.900 -0.005 0.000 1.146 257 Y CA 1.288 59.388 58.100 -0.000 0.000 1.164 257 Y CB -0.382 38.099 38.460 0.035 0.000 0.982 257 Y HN 0.300 nan 8.280 nan 0.000 0.515 258 A N -0.574 122.294 122.820 0.080 0.000 2.172 258 A HA -0.158 4.163 4.320 0.001 0.000 0.216 258 A C 2.015 179.567 177.584 -0.054 0.000 1.154 258 A CA 1.592 53.643 52.037 0.023 0.000 0.701 258 A CB -0.662 18.378 19.000 0.067 0.000 0.789 258 A HN 0.659 nan 8.150 nan 0.000 0.465 259 E N -1.203 118.951 120.200 -0.077 0.000 2.415 259 E HA -0.022 4.329 4.350 0.001 0.000 0.197 259 E C 1.367 177.899 176.600 -0.114 0.000 1.007 259 E CA 0.250 56.603 56.400 -0.079 0.000 0.890 259 E CB 0.185 29.851 29.700 -0.057 0.000 0.891 259 E HN 0.453 nan 8.360 nan 0.000 0.496 260 E N 0.354 120.445 120.200 -0.182 0.000 2.152 260 E HA 0.043 4.394 4.350 0.001 0.000 0.195 260 E C 0.545 176.979 176.600 -0.276 0.000 0.934 260 E CA 0.173 56.449 56.400 -0.206 0.000 0.869 260 E CB -0.118 29.458 29.700 -0.208 0.000 0.842 260 E HN -0.061 nan 8.360 nan 0.000 0.472 261 R N 2.082 122.288 120.500 -0.489 0.000 2.570 261 R HA 0.022 4.363 4.340 0.001 0.000 0.277 261 R C -0.389 175.787 176.300 -0.207 0.000 1.039 261 R CA 0.682 56.498 56.100 -0.474 0.000 1.065 261 R CB 0.216 30.003 30.300 -0.855 0.000 0.964 261 R HN -0.077 nan 8.270 nan 0.000 0.428 262 E N 2.365 122.492 120.200 -0.122 0.000 2.266 262 E HA 0.313 4.664 4.350 0.001 0.000 0.268 262 E C -1.323 175.283 176.600 0.009 0.000 0.879 262 E CA -0.948 55.431 56.400 -0.037 0.000 0.762 262 E CB 2.154 31.827 29.700 -0.044 0.000 1.199 262 E HN 0.404 nan 8.360 nan 0.000 0.422 263 Q N 1.519 121.379 119.800 0.100 0.000 2.352 263 Q HA 0.322 4.663 4.340 0.001 0.000 0.270 263 Q C -1.503 174.657 176.000 0.266 0.000 1.006 263 Q CA -0.408 55.436 55.803 0.068 0.000 0.880 263 Q CB 0.767 29.560 28.738 0.091 0.000 1.392 263 Q HN 0.589 nan 8.270 nan 0.000 0.401 264 F N 2.217 122.222 119.950 0.092 0.000 3.018 264 F HA -0.169 4.359 4.527 0.001 0.000 0.287 264 F C 1.119 176.975 175.800 0.094 0.000 0.813 264 F CA 1.723 59.780 58.000 0.094 0.000 1.209 264 F CB -1.523 37.542 39.000 0.109 0.000 1.321 264 F HN 0.936 nan 8.300 nan 0.000 0.477 265 G N -0.609 108.286 108.800 0.157 0.000 2.176 265 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 265 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 265 G C 0.236 175.165 174.900 0.050 0.000 0.979 265 G CA 0.363 45.516 45.100 0.090 0.000 0.641 265 G HN 0.565 nan 8.290 nan 0.000 0.530 266 K N -0.426 120.004 120.400 0.050 0.000 2.480 266 K HA 0.594 4.914 4.320 0.001 0.000 0.258 266 K C -0.260 176.303 176.600 -0.063 0.000 0.990 266 K CA -1.125 55.125 56.287 -0.061 0.000 0.857 266 K CB 1.773 34.143 32.500 -0.217 0.000 1.384 266 K HN 0.084 nan 8.250 nan 0.000 0.446 267 K N 1.124 121.467 120.400 -0.095 0.000 2.258 267 K HA 0.131 4.452 4.320 0.001 0.000 0.264 267 K C 1.137 177.689 176.600 -0.080 0.000 1.007 267 K CA -0.124 56.115 56.287 -0.081 0.000 0.941 267 K CB 0.414 32.865 32.500 -0.083 0.000 0.966 267 K HN 0.443 nan 8.250 nan 0.000 0.480 268 L N 2.479 123.701 121.223 -0.003 0.000 2.081 268 L HA -0.286 4.054 4.340 0.001 0.000 0.212 268 L C 2.272 179.177 176.870 0.058 0.000 1.080 268 L CA 1.654 56.562 54.840 0.113 0.000 0.754 268 L CB -0.650 41.488 42.059 0.131 0.000 0.893 268 L HN 0.701 nan 8.230 nan 0.000 0.433 269 K N -0.498 119.905 120.400 0.005 0.000 2.360 269 K HA -0.166 4.154 4.320 0.001 0.000 0.201 269 K C 1.407 177.990 176.600 -0.029 0.000 1.046 269 K CA 1.121 57.414 56.287 0.011 0.000 0.945 269 K CB -0.110 32.391 32.500 0.001 0.000 0.750 269 K HN 0.227 nan 8.250 nan 0.000 0.464 270 E N 0.852 120.975 120.200 -0.129 0.000 2.435 270 E HA -0.008 4.343 4.350 0.001 0.000 0.195 270 E C -0.159 176.293 176.600 -0.248 0.000 1.029 270 E CA 0.444 56.727 56.400 -0.195 0.000 0.865 270 E CB -0.014 29.535 29.700 -0.251 0.000 0.833 270 E HN 0.448 nan 8.360 nan 0.000 0.510 271 H N 1.152 120.214 119.070 -0.013 0.000 2.604 271 H HA 0.192 4.748 4.556 0.001 0.000 0.306 271 H C 1.209 176.481 175.328 -0.094 0.000 1.075 271 H CA -0.110 55.907 56.048 -0.052 0.000 1.357 271 H CB 1.140 30.884 29.762 -0.031 0.000 1.426 271 H HN 0.083 nan 8.280 nan 0.000 0.470 272 Q N 2.585 122.335 119.800 -0.084 0.000 2.133 272 Q HA -0.206 4.135 4.340 0.001 0.000 0.208 272 Q C 2.106 177.873 176.000 -0.388 0.000 0.991 272 Q CA 1.795 57.391 55.803 -0.346 0.000 0.867 272 Q CB 0.040 28.430 28.738 -0.579 0.000 0.911 272 Q HN 0.776 nan 8.270 nan 0.000 0.417 273 A N 1.137 123.829 122.820 -0.212 0.000 1.892 273 A HA -0.225 4.096 4.320 0.001 0.000 0.218 273 A C 1.999 179.607 177.584 0.040 0.000 1.188 273 A CA 1.553 53.532 52.037 -0.097 0.000 0.631 273 A CB -0.573 18.395 19.000 -0.053 0.000 0.822 273 A HN 0.276 nan 8.150 nan 0.000 0.447 274 I N -0.320 120.297 120.570 0.078 0.000 2.202 274 I HA -0.189 3.982 4.170 0.001 0.000 0.242 274 I C 2.970 179.185 176.117 0.163 0.000 1.091 274 I CA 1.375 62.752 61.300 0.128 0.000 1.368 274 I CB -1.662 36.426 38.000 0.147 0.000 1.058 274 I HN 0.370 nan 8.210 nan 0.000 0.410 275 A N 0.603 123.523 122.820 0.167 0.000 1.940 275 A HA -0.211 4.109 4.320 0.001 0.000 0.219 275 A C 2.096 179.913 177.584 0.389 0.000 1.176 275 A CA 1.416 53.594 52.037 0.235 0.000 0.631 275 A CB -0.830 18.307 19.000 0.228 0.000 0.814 275 A HN 0.288 nan 8.150 nan 0.000 0.446 276 F N 0.222 120.214 119.950 0.070 0.000 2.234 276 F HA -0.028 4.500 4.527 0.001 0.000 0.299 276 F C 2.203 178.054 175.800 0.086 0.000 1.087 276 F CA 1.069 59.111 58.000 0.070 0.000 1.340 276 F CB -0.492 38.542 39.000 0.056 0.000 1.031 276 F HN 0.211 nan 8.300 nan 0.000 0.500 277 K N -0.224 120.345 120.400 0.282 0.000 2.057 277 K HA -0.139 4.182 4.320 0.001 0.000 0.206 277 K C 1.979 178.708 176.600 0.215 0.000 1.050 277 K CA 1.258 57.667 56.287 0.203 0.000 0.935 277 K CB -0.381 32.217 32.500 0.164 0.000 0.715 277 K HN 0.118 nan 8.250 nan 0.000 0.439 278 I N 1.221 121.925 120.570 0.223 0.000 2.286 278 I HA -0.240 3.931 4.170 0.001 0.000 0.248 278 I C 2.279 178.597 176.117 0.334 0.000 1.115 278 I CA 1.147 62.612 61.300 0.277 0.000 1.392 278 I CB -0.416 37.690 38.000 0.178 0.000 1.065 278 I HN 0.113 nan 8.210 nan 0.000 0.418 279 A N -0.127 122.825 122.820 0.220 0.000 1.898 279 A HA -0.183 4.138 4.320 0.001 0.000 0.216 279 A C 2.037 179.706 177.584 0.142 0.000 1.181 279 A CA 1.800 53.931 52.037 0.157 0.000 0.620 279 A CB -0.632 18.388 19.000 0.033 0.000 0.819 279 A HN 0.339 nan 8.150 nan 0.000 0.442 280 D N -0.233 120.235 120.400 0.114 0.000 2.117 280 D HA -0.139 4.501 4.640 0.001 0.000 0.197 280 D C 2.054 178.398 176.300 0.073 0.000 0.987 280 D CA 1.306 55.352 54.000 0.077 0.000 0.829 280 D CB -0.357 40.490 40.800 0.078 0.000 0.961 280 D HN 0.475 nan 8.370 nan 0.000 0.460 281 M N -0.241 119.442 119.600 0.138 0.000 2.065 281 M HA -0.208 4.273 4.480 0.001 0.000 0.259 281 M C 2.285 178.514 176.300 -0.118 0.000 1.069 281 M CA 1.427 56.787 55.300 0.101 0.000 1.110 281 M CB -0.563 32.254 32.600 0.362 0.000 1.328 281 M HN 0.135 nan 8.290 nan 0.000 0.405 282 H N 0.422 119.376 119.070 -0.192 0.000 2.319 282 H HA -0.136 4.420 4.556 0.001 0.000 0.297 282 H C 1.753 176.962 175.328 -0.198 0.000 1.097 282 H CA 2.260 58.082 56.048 -0.377 0.000 1.285 282 H CB -0.277 29.388 29.762 -0.161 0.000 1.368 282 H HN 0.093 nan 8.280 nan 0.000 0.495 283 V N 1.079 120.873 119.914 -0.200 0.000 2.332 283 V HA -0.262 3.859 4.120 0.001 0.000 0.248 283 V C 2.386 178.394 176.094 -0.143 0.000 1.055 283 V CA 2.287 64.482 62.300 -0.174 0.000 1.038 283 V CB -0.459 31.356 31.823 -0.014 0.000 0.651 283 V HN 0.454 nan 8.190 nan 0.000 0.450 284 K N -0.226 120.121 120.400 -0.087 0.000 2.057 284 K HA -0.094 4.227 4.320 0.001 0.000 0.207 284 K C 2.077 178.662 176.600 -0.025 0.000 1.049 284 K CA 1.599 57.884 56.287 -0.004 0.000 0.931 284 K CB -0.309 32.151 32.500 -0.065 0.000 0.714 284 K HN 0.400 nan 8.250 nan 0.000 0.440 285 I N 1.025 121.479 120.570 -0.194 0.000 2.252 285 I HA -0.255 3.916 4.170 0.001 0.000 0.245 285 I C 2.542 178.530 176.117 -0.215 0.000 1.102 285 I CA 0.991 62.161 61.300 -0.217 0.000 1.385 285 I CB -0.373 37.413 38.000 -0.357 0.000 1.064 285 I HN 0.136 nan 8.210 nan 0.000 0.414 286 A N 0.794 123.403 122.820 -0.352 0.000 1.902 286 A HA -0.155 4.166 4.320 0.001 0.000 0.217 286 A C 2.550 180.036 177.584 -0.163 0.000 1.181 286 A CA 1.853 53.714 52.037 -0.293 0.000 0.623 286 A CB -0.833 17.916 19.000 -0.417 0.000 0.818 286 A HN 0.421 nan 8.150 nan 0.000 0.443 287 A N -0.112 122.636 122.820 -0.119 0.000 1.877 287 A HA 0.157 4.478 4.320 0.001 0.000 0.216 287 A C 2.528 180.020 177.584 -0.153 0.000 1.186 287 A CA 2.167 54.115 52.037 -0.148 0.000 0.620 287 A CB -1.086 17.842 19.000 -0.120 0.000 0.822 287 A HN 1.062 nan 8.150 nan 0.000 0.443 288 A N -0.249 122.633 122.820 0.102 0.000 1.883 288 A HA -0.202 4.119 4.320 0.001 0.000 0.217 288 A C 2.257 179.841 177.584 -0.000 0.000 1.186 288 A CA 1.977 54.117 52.037 0.172 0.000 0.624 288 A CB -0.513 18.616 19.000 0.214 0.000 0.822 288 A HN 0.552 nan 8.150 nan 0.000 0.444 289 R N -0.472 119.999 120.500 -0.047 0.000 2.096 289 R HA -0.057 4.283 4.340 0.001 0.000 0.235 289 R C 2.253 178.505 176.300 -0.079 0.000 1.127 289 R CA 1.413 57.471 56.100 -0.070 0.000 0.968 289 R CB -0.421 29.828 30.300 -0.084 0.000 0.861 289 R HN 0.442 nan 8.270 nan 0.000 0.440 290 A N 0.828 123.589 122.820 -0.098 0.000 1.908 290 A HA -0.141 4.179 4.320 0.001 0.000 0.218 290 A C 2.129 179.650 177.584 -0.105 0.000 1.181 290 A CA 1.285 53.260 52.037 -0.103 0.000 0.627 290 A CB -0.519 18.407 19.000 -0.123 0.000 0.818 290 A HN 0.361 nan 8.150 nan 0.000 0.445 291 L N -0.740 120.406 121.223 -0.129 0.000 2.156 291 L HA -0.117 4.224 4.340 0.001 0.000 0.208 291 L C 2.487 179.320 176.870 -0.061 0.000 1.095 291 L CA 0.669 55.441 54.840 -0.114 0.000 0.770 291 L CB -0.436 41.529 42.059 -0.158 0.000 0.914 291 L HN 0.246 nan 8.230 nan 0.000 0.439 292 V N 0.225 120.106 119.914 -0.054 0.000 2.270 292 V HA -0.281 3.840 4.120 0.001 0.000 0.245 292 V C 2.365 178.430 176.094 -0.049 0.000 1.043 292 V CA 1.631 63.904 62.300 -0.046 0.000 1.014 292 V CB -0.324 31.459 31.823 -0.066 0.000 0.645 292 V HN 0.341 nan 8.190 nan 0.000 0.447 293 L N -0.083 121.106 121.223 -0.057 0.000 2.141 293 L HA -0.187 4.154 4.340 0.001 0.000 0.209 293 L C 2.574 179.414 176.870 -0.050 0.000 1.094 293 L CA 1.952 56.762 54.840 -0.051 0.000 0.763 293 L CB -0.648 41.381 42.059 -0.050 0.000 0.908 293 L HN 0.493 nan 8.230 nan 0.000 0.437 294 E N 0.794 120.963 120.200 -0.052 0.000 2.110 294 E HA -0.231 4.120 4.350 0.001 0.000 0.193 294 E C 2.213 178.784 176.600 -0.048 0.000 0.988 294 E CA 1.276 57.647 56.400 -0.048 0.000 0.804 294 E CB 0.050 29.720 29.700 -0.050 0.000 0.745 294 E HN 0.428 nan 8.360 nan 0.000 0.458 295 A N 1.253 124.050 122.820 -0.039 0.000 1.873 295 A HA -0.018 4.303 4.320 0.001 0.000 0.215 295 A C 2.453 179.926 177.584 -0.186 0.000 1.186 295 A CA 1.654 53.667 52.037 -0.039 0.000 0.616 295 A CB -0.868 18.163 19.000 0.052 0.000 0.823 295 A HN 0.426 nan 8.150 nan 0.000 0.442 296 A N -0.152 122.598 122.820 -0.116 0.000 1.908 296 A HA -0.197 4.123 4.320 0.001 0.000 0.218 296 A C 2.258 179.755 177.584 -0.146 0.000 1.181 296 A CA 1.636 53.607 52.037 -0.110 0.000 0.627 296 A CB -0.486 18.517 19.000 0.004 0.000 0.818 296 A HN 0.546 nan 8.150 nan 0.000 0.445 297 R N -0.788 119.650 120.500 -0.103 0.000 2.092 297 R HA -0.089 4.252 4.340 0.001 0.000 0.231 297 R C 2.331 178.566 176.300 -0.108 0.000 1.119 297 R CA 1.506 57.556 56.100 -0.083 0.000 0.970 297 R CB -0.238 30.030 30.300 -0.053 0.000 0.864 297 R HN 0.566 nan 8.270 nan 0.000 0.440 298 K N 1.284 121.605 120.400 -0.133 0.000 2.057 298 K HA -0.182 4.139 4.320 0.001 0.000 0.206 298 K C 2.091 178.579 176.600 -0.186 0.000 1.050 298 K CA 1.362 57.588 56.287 -0.102 0.000 0.935 298 K CB 0.047 32.532 32.500 -0.026 0.000 0.715 298 K HN -0.037 nan 8.250 nan 0.000 0.439 299 K N 0.787 120.879 120.400 -0.513 0.000 2.020 299 K HA -0.209 4.111 4.320 0.001 0.000 0.212 299 K C 1.333 177.810 176.600 -0.204 0.000 1.050 299 K CA 2.244 58.142 56.287 -0.649 0.000 0.929 299 K CB -0.138 31.765 32.500 -0.995 0.000 0.714 299 K HN 0.084 nan 8.250 nan 0.000 0.443 300 D N 0.287 120.590 120.400 -0.163 0.000 2.265 300 D HA -0.122 4.519 4.640 0.001 0.000 0.208 300 D C 1.355 177.629 176.300 -0.043 0.000 0.977 300 D CA 0.911 54.865 54.000 -0.078 0.000 0.871 300 D CB 0.006 40.771 40.800 -0.059 0.000 0.925 300 D HN 0.267 nan 8.370 nan 0.000 0.485 301 R N -0.505 119.972 120.500 -0.039 0.000 2.334 301 R HA 0.181 4.522 4.340 0.001 0.000 0.220 301 R C 1.114 177.423 176.300 0.015 0.000 0.917 301 R CA 0.398 56.492 56.100 -0.010 0.000 1.073 301 R CB 0.305 30.601 30.300 -0.007 0.000 1.056 301 R HN 0.073 nan 8.270 nan 0.000 0.506 302 G N 1.910 110.727 108.800 0.028 0.000 2.203 302 G HA2 -0.314 3.646 3.960 0.001 0.000 0.263 302 G HA3 -0.314 3.646 3.960 0.001 0.000 0.263 302 G C -0.217 174.740 174.900 0.094 0.000 1.012 302 G CA 0.486 45.624 45.100 0.063 0.000 0.749 302 G HN 0.443 nan 8.290 nan 0.000 0.512 303 E N -0.647 119.622 120.200 0.114 0.000 2.250 303 E HA 0.468 4.818 4.350 0.001 0.000 0.269 303 E C 0.565 177.298 176.600 0.223 0.000 1.018 303 E CA -1.114 55.364 56.400 0.129 0.000 0.873 303 E CB 1.276 31.033 29.700 0.094 0.000 1.134 303 E HN 0.280 nan 8.360 nan 0.000 0.403 304 R N 1.792 122.381 120.500 0.148 0.000 2.449 304 R HA 0.026 4.367 4.340 0.001 0.000 0.296 304 R C -0.468 175.935 176.300 0.171 0.000 1.047 304 R CA 0.206 56.369 56.100 0.106 0.000 1.018 304 R CB 0.081 30.402 30.300 0.034 0.000 0.962 304 R HN 0.624 nan 8.270 nan 0.000 0.428 305 F N 1.881 121.842 119.950 0.018 0.000 2.810 305 F HA 0.337 4.865 4.527 0.001 0.000 0.353 305 F C 0.635 176.440 175.800 0.008 0.000 1.227 305 F CA -0.776 57.232 58.000 0.013 0.000 1.210 305 F CB 0.258 39.270 39.000 0.020 0.000 1.039 305 F HN 0.325 nan 8.300 nan 0.000 0.509 306 T N 1.137 115.541 114.554 -0.251 0.000 2.720 306 T HA -0.208 4.143 4.350 0.001 0.000 0.268 306 T C 1.944 176.600 174.700 -0.074 0.000 1.037 306 T CA 2.108 64.078 62.100 -0.218 0.000 1.144 306 T CB -0.211 68.559 68.868 -0.163 0.000 0.864 306 T HN 0.445 nan 8.240 nan 0.000 0.444 307 L N 1.635 122.842 121.223 -0.026 0.000 1.994 307 L HA -0.033 4.308 4.340 0.001 0.000 0.208 307 L C 2.138 179.023 176.870 0.024 0.000 1.071 307 L CA 1.899 56.737 54.840 -0.004 0.000 0.745 307 L CB -0.787 41.268 42.059 -0.006 0.000 0.892 307 L HN 0.067 nan 8.230 nan 0.000 0.431 308 E N 0.144 120.385 120.200 0.069 0.000 2.204 308 E HA -0.076 4.275 4.350 0.001 0.000 0.194 308 E C 2.154 178.820 176.600 0.110 0.000 0.989 308 E CA 1.205 57.656 56.400 0.085 0.000 0.824 308 E CB -0.525 29.245 29.700 0.116 0.000 0.756 308 E HN 0.646 nan 8.360 nan 0.000 0.477 309 A N 0.178 123.090 122.820 0.154 0.000 1.897 309 A HA -0.098 4.222 4.320 0.001 0.000 0.215 309 A C 2.307 179.926 177.584 0.058 0.000 1.181 309 A CA 1.487 53.615 52.037 0.152 0.000 0.620 309 A CB -0.447 18.644 19.000 0.152 0.000 0.821 309 A HN 0.184 nan 8.150 nan 0.000 0.443 310 S N -0.130 115.582 115.700 0.021 0.000 2.383 310 S HA 0.036 4.507 4.470 0.001 0.000 0.227 310 S C 2.302 176.911 174.600 0.015 0.000 1.026 310 S CA 0.994 59.195 58.200 0.002 0.000 0.981 310 S CB -0.393 62.800 63.200 -0.012 0.000 0.818 310 S HN 0.757 nan 8.310 nan 0.000 0.472 311 A N 1.803 124.636 122.820 0.021 0.000 1.865 311 A HA 0.019 4.339 4.320 0.001 0.000 0.217 311 A C 2.368 179.983 177.584 0.052 0.000 1.191 311 A CA 1.859 53.912 52.037 0.027 0.000 0.623 311 A CB -1.201 17.799 19.000 0.000 0.000 0.826 311 A HN 0.519 nan 8.150 nan 0.000 0.444 312 A N -0.678 122.165 122.820 0.039 0.000 1.902 312 A HA -0.149 4.171 4.320 0.001 0.000 0.217 312 A C 2.194 179.811 177.584 0.056 0.000 1.181 312 A CA 1.972 54.037 52.037 0.047 0.000 0.623 312 A CB -0.426 18.590 19.000 0.027 0.000 0.818 312 A HN 0.384 nan 8.150 nan 0.000 0.443 313 K N -0.356 120.058 120.400 0.023 0.000 2.002 313 K HA -0.143 4.178 4.320 0.001 0.000 0.209 313 K C 1.968 178.558 176.600 -0.017 0.000 1.048 313 K CA 1.734 58.009 56.287 -0.020 0.000 0.930 313 K CB -0.667 31.805 32.500 -0.046 0.000 0.714 313 K HN 0.367 nan 8.250 nan 0.000 0.438 314 L N 0.727 121.954 121.223 0.008 0.000 1.989 314 L HA -0.164 4.176 4.340 0.001 0.000 0.211 314 L C 2.362 179.253 176.870 0.035 0.000 1.071 314 L CA 1.777 56.622 54.840 0.010 0.000 0.749 314 L CB -0.882 41.193 42.059 0.028 0.000 0.890 314 L HN 0.204 nan 8.230 nan 0.000 0.431 315 F N -0.044 119.876 119.950 -0.051 0.000 2.113 315 F HA -0.139 4.388 4.527 0.001 0.000 0.297 315 F C 2.307 178.073 175.800 -0.057 0.000 1.103 315 F CA 1.648 59.618 58.000 -0.050 0.000 1.248 315 F CB -0.525 38.446 39.000 -0.048 0.000 0.999 315 F HN 0.164 nan 8.300 nan 0.000 0.475 316 A N -0.095 122.805 122.820 0.134 0.000 1.902 316 A HA -0.205 4.115 4.320 0.001 0.000 0.217 316 A C 2.345 179.878 177.584 -0.086 0.000 1.181 316 A CA 2.201 54.253 52.037 0.025 0.000 0.623 316 A CB -1.432 17.591 19.000 0.038 0.000 0.818 316 A HN 0.523 nan 8.150 nan 0.000 0.443 317 S N 0.268 115.915 115.700 -0.088 0.000 2.382 317 S HA 0.009 4.480 4.470 0.001 0.000 0.228 317 S C 2.091 176.611 174.600 -0.134 0.000 1.027 317 S CA 1.373 59.509 58.200 -0.107 0.000 0.991 317 S CB -0.716 62.414 63.200 -0.117 0.000 0.823 317 S HN 0.905 nan 8.310 nan 0.000 0.469 318 A N 2.124 124.837 122.820 -0.179 0.000 1.930 318 A HA 0.356 4.676 4.320 0.001 0.000 0.217 318 A C 2.537 179.970 177.584 -0.252 0.000 1.175 318 A CA 1.630 53.540 52.037 -0.212 0.000 0.627 318 A CB -1.438 17.409 19.000 -0.255 0.000 0.815 318 A HN 0.844 nan 8.150 nan 0.000 0.443 319 A N -0.004 122.605 122.820 -0.351 0.000 1.902 319 A HA 0.153 4.474 4.320 0.001 0.000 0.217 319 A C 2.509 180.007 177.584 -0.143 0.000 1.181 319 A CA 2.085 53.937 52.037 -0.308 0.000 0.623 319 A CB -1.038 17.764 19.000 -0.329 0.000 0.818 319 A HN 1.039 nan 8.150 nan 0.000 0.443 320 A N -0.597 122.159 122.820 -0.107 0.000 1.883 320 A HA -0.046 4.275 4.320 0.001 0.000 0.217 320 A C 2.257 179.827 177.584 -0.024 0.000 1.186 320 A CA 1.914 53.924 52.037 -0.045 0.000 0.624 320 A CB -1.011 17.969 19.000 -0.034 0.000 0.822 320 A HN 0.399 nan 8.150 nan 0.000 0.444 321 V N -0.053 119.823 119.914 -0.063 0.000 2.295 321 V HA -0.263 3.858 4.120 0.001 0.000 0.246 321 V C 2.432 178.533 176.094 0.012 0.000 1.049 321 V CA 2.367 64.629 62.300 -0.063 0.000 1.024 321 V CB -0.786 30.975 31.823 -0.103 0.000 0.648 321 V HN 0.656 nan 8.190 nan 0.000 0.447 322 E N -0.469 119.720 120.200 -0.018 0.000 2.106 322 E HA -0.155 4.195 4.350 0.001 0.000 0.192 322 E C 2.200 178.833 176.600 0.056 0.000 0.984 322 E CA 1.302 57.709 56.400 0.011 0.000 0.806 322 E CB -0.107 29.563 29.700 -0.051 0.000 0.750 322 E HN 0.445 nan 8.360 nan 0.000 0.458 323 V N 1.220 121.161 119.914 0.045 0.000 2.283 323 V HA -0.246 3.875 4.120 0.001 0.000 0.243 323 V C 2.679 178.859 176.094 0.144 0.000 1.039 323 V CA 2.165 64.517 62.300 0.087 0.000 1.016 323 V CB -0.912 30.946 31.823 0.059 0.000 0.650 323 V HN 0.499 nan 8.190 nan 0.000 0.449 324 T N -0.750 113.907 114.554 0.171 0.000 2.803 324 T HA -0.304 4.046 4.350 0.001 0.000 0.269 324 T C 1.937 176.829 174.700 0.321 0.000 1.052 324 T CA 1.763 64.021 62.100 0.264 0.000 1.136 324 T CB -0.457 68.608 68.868 0.329 0.000 0.864 324 T HN 0.435 nan 8.240 nan 0.000 0.467 325 R N 1.024 121.732 120.500 0.348 0.000 2.081 325 R HA -0.099 4.241 4.340 0.001 0.000 0.235 325 R C 2.363 178.717 176.300 0.089 0.000 1.131 325 R CA 1.509 57.759 56.100 0.250 0.000 0.960 325 R CB -0.127 30.349 30.300 0.293 0.000 0.856 325 R HN 0.371 nan 8.270 nan 0.000 0.436 326 E N 0.188 120.456 120.200 0.113 0.000 2.158 326 E HA -0.074 4.276 4.350 0.001 0.000 0.191 326 E C 1.844 178.497 176.600 0.088 0.000 0.982 326 E CA 0.965 57.420 56.400 0.092 0.000 0.823 326 E CB -0.088 29.678 29.700 0.111 0.000 0.766 326 E HN 0.447 nan 8.360 nan 0.000 0.468 327 A N 1.165 124.051 122.820 0.109 0.000 1.877 327 A HA -0.149 4.172 4.320 0.001 0.000 0.216 327 A C 2.602 180.218 177.584 0.052 0.000 1.186 327 A CA 1.484 53.578 52.037 0.095 0.000 0.620 327 A CB -0.744 18.330 19.000 0.122 0.000 0.822 327 A HN 0.127 nan 8.150 nan 0.000 0.443 328 V N -0.217 119.719 119.914 0.037 0.000 2.295 328 V HA -0.308 3.813 4.120 0.001 0.000 0.246 328 V C 2.746 178.823 176.094 -0.029 0.000 1.049 328 V CA 2.426 64.718 62.300 -0.014 0.000 1.024 328 V CB -0.815 30.951 31.823 -0.096 0.000 0.648 328 V HN 0.693 nan 8.190 nan 0.000 0.447 329 Q N 0.118 119.906 119.800 -0.019 0.000 2.077 329 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 329 Q C 2.068 178.081 176.000 0.023 0.000 0.989 329 Q CA 2.346 58.146 55.803 -0.006 0.000 0.853 329 Q CB -0.717 28.030 28.738 0.014 0.000 0.907 329 Q HN 0.479 nan 8.270 nan 0.000 0.418 330 V N -0.068 119.873 119.914 0.045 0.000 2.392 330 V HA -0.227 3.894 4.120 0.001 0.000 0.249 330 V C 1.719 177.864 176.094 0.085 0.000 1.059 330 V CA 1.403 63.759 62.300 0.093 0.000 1.051 330 V CB -0.426 31.462 31.823 0.109 0.000 0.658 330 V HN 0.301 nan 8.190 nan 0.000 0.455 331 L N 0.071 121.234 121.223 -0.100 0.000 2.627 331 L HA 0.353 4.694 4.340 0.001 0.000 0.233 331 L C 1.525 178.336 176.870 -0.097 0.000 1.144 331 L CA 1.192 55.794 54.840 -0.396 0.000 0.892 331 L CB -1.174 40.532 42.059 -0.588 0.000 1.039 331 L HN 0.434 nan 8.230 nan 0.000 0.442 332 G N -0.088 108.716 108.800 0.007 0.000 2.594 332 G HA2 -0.370 3.590 3.960 0.001 0.000 0.297 332 G HA3 -0.370 3.590 3.960 0.001 0.000 0.297 332 G C 1.134 175.996 174.900 -0.064 0.000 1.273 332 G CA 0.149 45.261 45.100 0.020 0.000 0.974 332 G HN 0.407 nan 8.290 nan 0.000 0.552 333 G N -1.267 107.453 108.800 -0.133 0.000 2.469 333 G HA2 -0.131 3.830 3.960 0.001 0.000 0.219 333 G HA3 -0.131 3.830 3.960 0.001 0.000 0.219 333 G C 1.560 176.260 174.900 -0.334 0.000 1.150 333 G CA 1.960 46.898 45.100 -0.270 0.000 0.763 333 G HN 0.747 nan 8.290 nan 0.000 0.561 334 Y N 0.979 121.116 120.300 -0.272 0.000 2.384 334 Y HA 0.009 4.559 4.550 0.001 0.000 0.289 334 Y C 2.894 178.484 175.900 -0.518 0.000 1.152 334 Y CA 0.476 58.205 58.100 -0.618 0.000 1.258 334 Y CB -0.575 37.178 38.460 -1.178 0.000 0.979 334 Y HN 0.206 nan 8.280 nan 0.000 0.549 335 G N -1.839 106.855 108.800 -0.176 0.000 2.598 335 G HA2 -0.265 3.695 3.960 0.001 0.000 0.215 335 G HA3 -0.265 3.695 3.960 0.001 0.000 0.215 335 G C 1.149 176.078 174.900 0.050 0.000 1.131 335 G CA 0.370 45.430 45.100 -0.066 0.000 0.785 335 G HN 0.450 nan 8.290 nan 0.000 0.539 336 Y N 0.215 120.447 120.300 -0.112 0.000 2.462 336 Y HA 0.284 4.834 4.550 0.001 0.000 0.261 336 Y C 0.806 176.688 175.900 -0.030 0.000 1.146 336 Y CA -0.913 57.137 58.100 -0.083 0.000 1.283 336 Y CB 0.113 38.502 38.460 -0.118 0.000 1.090 336 Y HN 0.181 nan 8.280 nan 0.000 0.526 337 H N 1.028 120.081 119.070 -0.028 0.000 2.580 337 H HA 0.196 4.752 4.556 0.001 0.000 0.322 337 H C 1.386 176.772 175.328 0.098 0.000 1.082 337 H CA 0.031 56.093 56.048 0.024 0.000 1.383 337 H CB 0.947 30.753 29.762 0.073 0.000 1.450 337 H HN 0.235 nan 8.280 nan 0.000 0.505 338 R N 2.719 123.296 120.500 0.129 0.000 2.117 338 R HA -0.145 4.195 4.340 0.001 0.000 0.243 338 R C 0.510 176.993 176.300 0.304 0.000 1.143 338 R CA 1.847 58.041 56.100 0.157 0.000 0.968 338 R CB 0.187 30.502 30.300 0.025 0.000 0.863 338 R HN 0.618 nan 8.270 nan 0.000 0.444 339 D N -0.764 119.982 120.400 0.576 0.000 2.351 339 D HA -0.152 4.488 4.640 0.001 0.000 0.216 339 D C 0.528 176.874 176.300 0.076 0.000 0.968 339 D CA 1.037 55.172 54.000 0.226 0.000 0.899 339 D CB -0.019 40.801 40.800 0.034 0.000 0.907 339 D HN 0.384 nan 8.370 nan 0.000 0.514 340 Y N -0.131 120.237 120.300 0.114 0.000 2.458 340 Y HA 0.230 4.781 4.550 0.001 0.000 0.256 340 Y C 1.196 177.161 175.900 0.108 0.000 1.159 340 Y CA -0.397 57.755 58.100 0.086 0.000 1.261 340 Y CB 0.238 38.738 38.460 0.067 0.000 1.119 340 Y HN -0.194 nan 8.280 nan 0.000 0.524 341 R N -1.802 118.823 120.500 0.208 0.000 4.074 341 R HA -0.304 4.036 4.340 0.001 0.000 0.379 341 R C 1.583 178.041 176.300 0.263 0.000 0.711 341 R CA 1.739 57.934 56.100 0.158 0.000 1.712 341 R CB -2.528 27.896 30.300 0.207 0.000 2.173 341 R HN 0.357 nan 8.270 nan 0.000 0.449 342 V N 0.501 120.616 119.914 0.335 0.000 2.469 342 V HA -0.279 3.842 4.120 0.001 0.000 0.251 342 V C 2.325 178.580 176.094 0.269 0.000 1.064 342 V CA 2.460 64.979 62.300 0.366 0.000 1.066 342 V CB -0.692 31.261 31.823 0.217 0.000 0.667 342 V HN 0.533 nan 8.190 nan 0.000 0.461 343 E N 1.573 121.864 120.200 0.152 0.000 2.150 343 E HA -0.221 4.130 4.350 0.001 0.000 0.193 343 E C 2.272 178.922 176.600 0.083 0.000 0.985 343 E CA 1.435 57.884 56.400 0.083 0.000 0.814 343 E CB -0.684 28.988 29.700 -0.047 0.000 0.752 343 E HN 0.536 nan 8.360 nan 0.000 0.466 344 R N -0.089 120.412 120.500 0.002 0.000 2.090 344 R HA -0.108 4.233 4.340 0.001 0.000 0.228 344 R C 1.489 177.702 176.300 -0.145 0.000 1.110 344 R CA 1.247 57.273 56.100 -0.124 0.000 0.973 344 R CB -0.502 29.648 30.300 -0.250 0.000 0.869 344 R HN 0.334 nan 8.270 nan 0.000 0.440 345 Y N -0.515 119.838 120.300 0.089 0.000 2.242 345 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 345 Y C 2.176 178.141 175.900 0.108 0.000 1.137 345 Y CA 1.522 59.676 58.100 0.090 0.000 1.181 345 Y CB -0.841 37.686 38.460 0.112 0.000 0.989 345 Y HN 0.119 nan 8.280 nan 0.000 0.527 346 Y N 1.031 121.422 120.300 0.151 0.000 2.128 346 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 346 Y C 2.367 178.292 175.900 0.042 0.000 1.154 346 Y CA 1.608 59.764 58.100 0.093 0.000 1.149 346 Y CB -0.291 38.219 38.460 0.083 0.000 0.976 346 Y HN -0.050 nan 8.280 nan 0.000 0.505 347 R N -0.205 120.337 120.500 0.070 0.000 2.075 347 R HA -0.144 4.197 4.340 0.001 0.000 0.232 347 R C 1.705 177.943 176.300 -0.104 0.000 1.126 347 R CA 1.532 57.599 56.100 -0.054 0.000 0.963 347 R CB -0.321 29.954 30.300 -0.042 0.000 0.858 347 R HN 0.362 nan 8.270 nan 0.000 0.435 348 D N 0.565 120.921 120.400 -0.073 0.000 2.149 348 D HA -0.059 4.582 4.640 0.001 0.000 0.201 348 D C 1.826 178.113 176.300 -0.022 0.000 0.972 348 D CA 1.273 55.241 54.000 -0.054 0.000 0.835 348 D CB -0.287 40.492 40.800 -0.034 0.000 0.966 348 D HN 0.190 nan 8.370 nan 0.000 0.476 349 A N 1.234 124.043 122.820 -0.019 0.000 1.873 349 A HA -0.289 4.032 4.320 0.001 0.000 0.218 349 A C 2.075 179.608 177.584 -0.084 0.000 1.193 349 A CA 2.389 54.406 52.037 -0.034 0.000 0.629 349 A CB -0.608 18.368 19.000 -0.040 0.000 0.826 349 A HN 0.130 nan 8.150 nan 0.000 0.447 350 K N -0.210 120.095 120.400 -0.157 0.000 2.089 350 K HA -0.135 4.186 4.320 0.001 0.000 0.210 350 K C 1.675 178.224 176.600 -0.085 0.000 1.048 350 K CA 1.915 58.111 56.287 -0.151 0.000 0.926 350 K CB -1.023 31.360 32.500 -0.195 0.000 0.714 350 K HN 0.233 nan 8.250 nan 0.000 0.448 351 V N 1.131 121.019 119.914 -0.044 0.000 2.759 351 V HA -0.180 3.940 4.120 0.001 0.000 0.256 351 V C 1.792 177.935 176.094 0.081 0.000 1.080 351 V CA 2.369 64.681 62.300 0.019 0.000 1.101 351 V CB -0.842 31.006 31.823 0.042 0.000 0.698 351 V HN 0.779 nan 8.190 nan 0.000 0.477 352 T N -2.919 111.647 114.554 0.020 0.000 3.007 352 T HA -0.127 4.224 4.350 0.001 0.000 0.270 352 T C 1.417 176.002 174.700 -0.192 0.000 1.107 352 T CA 1.452 63.480 62.100 -0.120 0.000 1.118 352 T CB -0.387 68.426 68.868 -0.091 0.000 0.889 352 T HN 0.676 nan 8.240 nan 0.000 0.506 353 E N 0.101 120.228 120.200 -0.120 0.000 2.478 353 E HA 0.223 4.573 4.350 0.001 0.000 0.194 353 E C 1.426 177.961 176.600 -0.110 0.000 1.045 353 E CA 0.245 56.575 56.400 -0.116 0.000 0.868 353 E CB 0.044 29.688 29.700 -0.093 0.000 0.885 353 E HN 0.627 nan 8.360 nan 0.000 0.505 354 I N -0.389 120.119 120.570 -0.103 0.000 3.345 354 I HA -0.002 4.169 4.170 0.001 0.000 0.258 354 I C 0.987 177.064 176.117 -0.067 0.000 1.134 354 I CA -0.262 60.987 61.300 -0.084 0.000 1.457 354 I CB 0.016 37.964 38.000 -0.087 0.000 1.425 354 I HN 0.002 nan 8.210 nan 0.000 0.461 355 Y N 1.815 122.042 120.300 -0.122 0.000 2.314 355 Y HA 0.344 4.894 4.550 0.001 0.000 0.334 355 Y C 0.727 176.599 175.900 -0.048 0.000 1.266 355 Y CA -1.082 56.962 58.100 -0.094 0.000 1.391 355 Y CB 0.494 38.899 38.460 -0.092 0.000 1.306 355 Y HN 0.237 nan 8.280 nan 0.000 0.558 356 E N 0.612 120.831 120.200 0.031 0.000 2.868 356 E HA -0.091 4.260 4.350 0.001 0.000 0.278 356 E C -0.060 176.485 176.600 -0.092 0.000 1.009 356 E CA 1.428 57.797 56.400 -0.052 0.000 0.856 356 E CB -1.546 28.020 29.700 -0.223 0.000 1.428 356 E HN 1.792 nan 8.360 nan 0.000 0.423 357 G N -0.068 108.696 108.800 -0.059 0.000 3.380 357 G HA2 0.047 4.008 3.960 0.001 0.000 0.685 357 G HA3 0.047 4.008 3.960 0.001 0.000 0.685 357 G C 0.107 174.959 174.900 -0.079 0.000 1.136 357 G CA 0.244 45.311 45.100 -0.056 0.000 1.011 357 G HN 0.960 nan 8.290 nan 0.000 0.471 358 T N 0.417 114.934 114.554 -0.060 0.000 2.791 358 T HA 0.434 4.784 4.350 0.001 0.000 0.323 358 T C 1.900 176.565 174.700 -0.059 0.000 1.082 358 T CA 0.721 62.781 62.100 -0.065 0.000 1.084 358 T CB 1.137 69.977 68.868 -0.048 0.000 0.992 358 T HN 1.043 nan 8.240 nan 0.000 0.547 359 S N 1.098 116.762 115.700 -0.060 0.000 2.383 359 S HA -0.121 4.350 4.470 0.001 0.000 0.229 359 S C 1.989 176.571 174.600 -0.030 0.000 1.030 359 S CA 1.496 59.667 58.200 -0.048 0.000 1.002 359 S CB -0.505 62.665 63.200 -0.049 0.000 0.829 359 S HN 0.818 nan 8.310 nan 0.000 0.467 360 E N 1.113 121.297 120.200 -0.027 0.000 2.051 360 E HA -0.052 4.299 4.350 0.001 0.000 0.192 360 E C 1.911 178.503 176.600 -0.014 0.000 0.991 360 E CA 0.763 57.153 56.400 -0.016 0.000 0.799 360 E CB -0.389 29.303 29.700 -0.014 0.000 0.748 360 E HN 0.346 nan 8.360 nan 0.000 0.449 361 I N 1.032 121.590 120.570 -0.019 0.000 2.286 361 I HA -0.245 3.925 4.170 0.001 0.000 0.248 361 I C 2.072 178.178 176.117 -0.018 0.000 1.115 361 I CA 1.200 62.490 61.300 -0.016 0.000 1.392 361 I CB -0.324 37.665 38.000 -0.019 0.000 1.065 361 I HN 0.060 nan 8.210 nan 0.000 0.418 362 Q N 0.137 119.923 119.800 -0.025 0.000 2.124 362 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 362 Q C 2.400 178.394 176.000 -0.010 0.000 0.977 362 Q CA 1.360 57.149 55.803 -0.022 0.000 0.850 362 Q CB -0.437 28.284 28.738 -0.027 0.000 0.901 362 Q HN 0.536 nan 8.270 nan 0.000 0.429 363 R N 0.124 120.621 120.500 -0.005 0.000 2.075 363 R HA 0.002 4.343 4.340 0.001 0.000 0.232 363 R C 2.520 178.827 176.300 0.012 0.000 1.126 363 R CA 0.678 56.782 56.100 0.005 0.000 0.963 363 R CB -0.314 29.991 30.300 0.007 0.000 0.858 363 R HN 0.213 nan 8.270 nan 0.000 0.435 364 L N 0.275 121.503 121.223 0.008 0.000 2.046 364 L HA -0.187 4.154 4.340 0.001 0.000 0.208 364 L C 2.420 179.299 176.870 0.014 0.000 1.077 364 L CA 1.093 55.941 54.840 0.014 0.000 0.747 364 L CB -0.446 41.617 42.059 0.006 0.000 0.896 364 L HN 0.029 nan 8.230 nan 0.000 0.432 365 V N 0.159 120.074 119.914 0.001 0.000 2.295 365 V HA -0.308 3.812 4.120 0.001 0.000 0.246 365 V C 2.315 178.408 176.094 -0.002 0.000 1.049 365 V CA 1.896 64.192 62.300 -0.006 0.000 1.024 365 V CB -0.313 31.497 31.823 -0.021 0.000 0.648 365 V HN 0.300 nan 8.190 nan 0.000 0.447 366 I N 0.415 120.984 120.570 -0.002 0.000 2.127 366 I HA -0.286 3.885 4.170 0.001 0.000 0.241 366 I C 2.700 178.817 176.117 0.000 0.000 1.075 366 I CA 1.723 63.019 61.300 -0.005 0.000 1.334 366 I CB -0.651 37.347 38.000 -0.003 0.000 1.040 366 I HN 0.298 nan 8.210 nan 0.000 0.405 367 A N 0.591 123.428 122.820 0.029 0.000 1.908 367 A HA -0.271 4.049 4.320 0.001 0.000 0.218 367 A C 2.433 180.090 177.584 0.121 0.000 1.181 367 A CA 1.973 54.058 52.037 0.080 0.000 0.627 367 A CB -0.729 18.344 19.000 0.122 0.000 0.818 367 A HN 0.374 nan 8.150 nan 0.000 0.445 368 R N -0.519 120.031 120.500 0.084 0.000 2.083 368 R HA -0.174 4.166 4.340 0.001 0.000 0.237 368 R C 1.987 178.324 176.300 0.062 0.000 1.137 368 R CA 1.760 57.909 56.100 0.082 0.000 0.951 368 R CB -0.234 30.089 30.300 0.038 0.000 0.851 368 R HN 0.484 nan 8.270 nan 0.000 0.434 369 E N 0.748 120.959 120.200 0.018 0.000 2.077 369 E HA -0.190 4.161 4.350 0.001 0.000 0.193 369 E C 2.125 178.705 176.600 -0.032 0.000 0.989 369 E CA 1.071 57.468 56.400 -0.006 0.000 0.800 369 E CB -0.236 29.451 29.700 -0.021 0.000 0.746 369 E HN 0.436 nan 8.360 nan 0.000 0.452 370 L N -0.458 120.717 121.223 -0.081 0.000 2.131 370 L HA -0.175 4.165 4.340 0.001 0.000 0.210 370 L C 1.458 178.151 176.870 -0.296 0.000 1.092 370 L CA 1.030 55.737 54.840 -0.221 0.000 0.759 370 L CB -0.267 41.584 42.059 -0.346 0.000 0.903 370 L HN 0.126 nan 8.230 nan 0.000 0.435 371 Y N -0.701 119.596 120.300 -0.005 0.000 2.625 371 Y HA 0.224 4.774 4.550 0.001 0.000 0.285 371 Y C 1.324 177.221 175.900 -0.005 0.000 1.168 371 Y CA -0.601 57.497 58.100 -0.005 0.000 1.250 371 Y CB -0.295 38.163 38.460 -0.005 0.000 1.130 371 Y HN 0.020 nan 8.280 nan 0.000 0.526 372 R N 0.000 120.554 120.500 0.090 0.000 2.786 372 R HA 0.000 4.341 4.340 0.001 0.000 0.208 372 R CA 0.000 56.136 56.100 0.059 0.000 0.921 372 R CB 0.000 30.316 30.300 0.026 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535