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 3pnd_1_A DATA FIRST_RESID 32 DATA SEQUENCE AAQVLEGKTM GTLWRVSVVG IDAKRAAELQ TKIQTQLDAD DWLLSTYKND DATA SEQUENCE SALMRFNHSR SLAPWPVSEA MADIVTSALR IGAKTDGAMD ITVGPLVNLW DATA SEQUENCE GFGPDRQPLH IPTPAQIDAA KAKTGLQHLQ VIDRAGHQFL QKDLPDLYVD DATA SEQUENCE LSTVGEGYAA DHLARLMEQE GIARYLVSVG GALSSRGMNA QGQPWRVAIQ DATA SEQUENCE KPTDRENAVQ AIVDINGHGI STSGSYRNYY ELDGKRVSHV IDPQTGRPIE DATA SEQUENCE HNLVSVTVIA PTALEADGWD TGLMVLGTQK AQEVVRREGL AVFMIMKEGE DATA SEQUENCE GFKTWMSPQF KTFLVSD 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.613 177.584 0.048 0.000 1.274 32 A CA 0.000 52.051 52.037 0.024 0.000 0.836 32 A CB 0.000 19.008 19.000 0.013 0.000 0.831 33 A N 1.624 124.480 122.820 0.060 0.000 2.451 33 A HA 0.535 4.855 4.320 -0.000 0.000 0.266 33 A C -0.039 177.610 177.584 0.109 0.000 1.119 33 A CA 0.151 52.257 52.037 0.116 0.000 0.786 33 A CB 0.016 19.107 19.000 0.152 0.000 1.061 33 A HN 0.306 nan 8.150 nan 0.000 0.503 34 Q N 1.875 121.746 119.800 0.117 0.000 2.296 34 Q HA 0.405 4.745 4.340 -0.000 0.000 0.257 34 Q C -0.740 175.321 176.000 0.103 0.000 0.942 34 Q CA -0.213 55.646 55.803 0.093 0.000 0.939 34 Q CB 1.614 30.399 28.738 0.080 0.000 1.198 34 Q HN 0.445 nan 8.270 nan 0.000 0.429 35 V N 4.759 124.721 119.914 0.080 0.000 2.459 35 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 35 V C -0.095 176.026 176.094 0.045 0.000 1.029 35 V CA -0.651 61.690 62.300 0.068 0.000 0.874 35 V CB 1.529 33.386 31.823 0.056 0.000 0.985 35 V HN 0.576 nan 8.190 nan 0.000 0.438 36 L N 4.487 125.744 121.223 0.057 0.000 2.381 36 L HA 0.729 5.068 4.340 -0.000 0.000 0.268 36 L C -0.272 176.494 176.870 -0.174 0.000 0.997 36 L CA -0.407 54.456 54.840 0.038 0.000 0.818 36 L CB 2.312 44.508 42.059 0.228 0.000 1.310 36 L HN 0.586 nan 8.230 nan 0.000 0.416 37 E N 0.519 120.434 120.200 -0.476 0.000 2.416 37 E HA 0.840 5.190 4.350 -0.000 0.000 0.273 37 E C -0.744 175.080 176.600 -1.293 0.000 0.935 37 E CA -0.859 54.991 56.400 -0.916 0.000 0.784 37 E CB 3.102 32.521 29.700 -0.468 0.000 1.301 37 E HN 0.758 nan 8.360 nan 0.000 0.454 38 G N 0.776 108.597 108.800 -1.633 0.000 2.340 38 G HA2 0.347 4.307 3.960 -0.000 0.000 0.299 38 G HA3 0.347 4.307 3.960 -0.000 0.000 0.299 38 G C -1.676 172.783 174.900 -0.736 0.000 1.291 38 G CA -0.821 43.665 45.100 -1.023 0.000 0.841 38 G HN 0.238 nan 8.290 nan 0.000 0.500 39 K N -0.311 120.018 120.400 -0.118 0.000 2.259 39 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 39 K C -1.018 175.756 176.600 0.290 0.000 0.936 39 K CA -0.633 55.690 56.287 0.061 0.000 0.810 39 K CB 2.244 34.754 32.500 0.016 0.000 1.143 39 K HN 0.570 nan 8.250 nan 0.000 0.427 40 T N 1.590 116.301 114.554 0.262 0.000 2.942 40 T HA 0.302 4.652 4.350 -0.000 0.000 0.327 40 T C -0.665 174.092 174.700 0.096 0.000 1.360 40 T CA -0.551 61.666 62.100 0.195 0.000 1.055 40 T CB 0.566 69.562 68.868 0.214 0.000 1.261 40 T HN 0.776 nan 8.240 nan 0.000 0.485 41 M N 2.317 121.941 119.600 0.040 0.000 2.393 41 M HA -0.205 4.275 4.480 -0.000 0.000 0.201 41 M C 1.020 177.274 176.300 -0.076 0.000 0.403 41 M CA 1.208 56.500 55.300 -0.014 0.000 0.471 41 M CB -1.882 30.734 32.600 0.026 0.000 1.669 41 M HN 1.351 nan 8.290 nan 0.000 0.864 42 G N -0.543 108.205 108.800 -0.088 0.000 2.203 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 42 G C 0.063 174.920 174.900 -0.071 0.000 1.012 42 G CA 1.143 46.170 45.100 -0.122 0.000 0.749 42 G HN 0.772 nan 8.290 nan 0.000 0.512 43 T N -1.901 112.640 114.554 -0.021 0.000 2.618 43 T HA 0.692 5.041 4.350 -0.000 0.000 0.293 43 T C -1.038 173.674 174.700 0.020 0.000 1.093 43 T CA -0.453 61.645 62.100 -0.003 0.000 1.061 43 T CB 0.918 69.790 68.868 0.007 0.000 1.498 43 T HN 0.570 nan 8.240 nan 0.000 0.494 44 L N 2.449 123.679 121.223 0.012 0.000 2.331 44 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 44 L C -0.418 176.493 176.870 0.069 0.000 1.022 44 L CA -0.725 54.100 54.840 -0.024 0.000 0.812 44 L CB 1.454 43.463 42.059 -0.083 0.000 1.257 44 L HN 0.606 nan 8.230 nan 0.000 0.435 45 W N 1.944 123.232 121.300 -0.020 0.000 2.666 45 W HA 0.796 5.456 4.660 -0.000 0.000 0.334 45 W C -1.251 175.250 176.519 -0.030 0.000 1.051 45 W CA -0.939 56.390 57.345 -0.027 0.000 1.224 45 W CB 1.199 30.639 29.460 -0.032 0.000 1.405 45 W HN 0.472 nan 8.180 nan 0.000 0.513 46 R N 2.107 122.758 120.500 0.253 0.000 2.628 46 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 46 R C -1.413 175.028 176.300 0.235 0.000 0.980 46 R CA -0.988 55.181 56.100 0.115 0.000 0.891 46 R CB 2.836 33.139 30.300 0.005 0.000 1.188 46 R HN 0.348 nan 8.270 nan 0.000 0.450 47 V N 1.267 121.323 119.914 0.238 0.000 2.638 47 V HA 0.435 4.554 4.120 -0.000 0.000 0.306 47 V C -0.770 175.366 176.094 0.071 0.000 1.052 47 V CA -0.652 61.738 62.300 0.149 0.000 0.885 47 V CB 2.083 34.030 31.823 0.207 0.000 0.999 47 V HN 0.758 nan 8.190 nan 0.000 0.424 48 S N 3.538 119.220 115.700 -0.030 0.000 2.519 48 S HA 0.843 5.313 4.470 -0.000 0.000 0.309 48 S C -1.156 173.468 174.600 0.041 0.000 1.100 48 S CA -0.402 57.805 58.200 0.012 0.000 1.059 48 S CB 1.521 64.725 63.200 0.007 0.000 1.008 48 S HN 0.510 nan 8.310 nan 0.000 0.478 49 V N 5.269 125.289 119.914 0.176 0.000 2.577 49 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 49 V C -0.721 175.522 176.094 0.248 0.000 1.042 49 V CA -0.655 61.772 62.300 0.212 0.000 0.872 49 V CB 2.033 33.933 31.823 0.128 0.000 0.998 49 V HN 0.731 nan 8.190 nan 0.000 0.423 50 V N 3.519 123.606 119.914 0.289 0.000 2.459 50 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 50 V C 0.951 177.127 176.094 0.138 0.000 1.029 50 V CA 0.653 63.067 62.300 0.190 0.000 0.874 50 V CB 1.024 32.943 31.823 0.160 0.000 0.985 50 V HN 1.195 nan 8.190 nan 0.000 0.438 51 G N 4.331 113.186 108.800 0.092 0.000 2.318 51 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.172 51 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.172 51 G C -0.191 174.742 174.900 0.055 0.000 1.002 51 G CA 0.032 45.174 45.100 0.069 0.000 0.697 51 G HN 0.948 nan 8.290 nan 0.000 0.483 52 I N -0.893 119.712 120.570 0.058 0.000 3.042 52 I HA 0.779 4.948 4.170 -0.000 0.000 0.310 52 I C -0.407 175.735 176.117 0.041 0.000 1.117 52 I CA -1.285 60.042 61.300 0.045 0.000 1.003 52 I CB 1.940 39.966 38.000 0.043 0.000 1.228 52 I HN 0.059 nan 8.210 nan 0.000 0.443 53 D N 3.295 123.715 120.400 0.032 0.000 2.451 53 D HA 0.305 4.945 4.640 -0.000 0.000 0.259 53 D C 1.009 177.327 176.300 0.030 0.000 1.201 53 D CA -0.213 53.804 54.000 0.029 0.000 1.028 53 D CB 1.704 42.517 40.800 0.022 0.000 1.095 53 D HN 0.730 nan 8.370 nan 0.000 0.539 54 A N 0.403 123.240 122.820 0.027 0.000 1.908 54 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 54 A C 2.143 179.742 177.584 0.025 0.000 1.181 54 A CA 2.125 54.178 52.037 0.027 0.000 0.627 54 A CB -0.770 18.244 19.000 0.023 0.000 0.818 54 A HN 0.711 nan 8.150 nan 0.000 0.445 55 K N -0.652 119.760 120.400 0.021 0.000 2.097 55 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 55 K C 2.189 178.800 176.600 0.018 0.000 1.049 55 K CA 1.553 57.850 56.287 0.018 0.000 0.933 55 K CB -0.109 32.400 32.500 0.014 0.000 0.717 55 K HN 0.437 nan 8.250 nan 0.000 0.442 56 R N -0.706 119.806 120.500 0.019 0.000 2.200 56 R HA 0.090 4.429 4.340 -0.000 0.000 0.208 56 R C 2.155 178.468 176.300 0.022 0.000 1.033 56 R CA 0.712 56.822 56.100 0.017 0.000 1.000 56 R CB 0.039 30.348 30.300 0.016 0.000 0.906 56 R HN 0.175 nan 8.270 nan 0.000 0.462 57 A N 1.157 123.996 122.820 0.031 0.000 1.930 57 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 57 A C 2.306 179.918 177.584 0.046 0.000 1.175 57 A CA 1.585 53.647 52.037 0.042 0.000 0.627 57 A CB -0.528 18.502 19.000 0.050 0.000 0.815 57 A HN 0.355 nan 8.150 nan 0.000 0.443 58 A N -0.054 122.790 122.820 0.039 0.000 1.933 58 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 58 A C 1.894 179.499 177.584 0.035 0.000 1.175 58 A CA 1.652 53.713 52.037 0.040 0.000 0.628 58 A CB -0.481 18.537 19.000 0.031 0.000 0.814 58 A HN 0.641 nan 8.150 nan 0.000 0.444 59 E N -0.850 119.363 120.200 0.022 0.000 2.106 59 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 59 E C 1.863 178.464 176.600 0.001 0.000 0.984 59 E CA 0.956 57.362 56.400 0.010 0.000 0.806 59 E CB -0.191 29.511 29.700 0.003 0.000 0.750 59 E HN 0.487 nan 8.360 nan 0.000 0.458 60 L N 1.291 122.516 121.223 0.004 0.000 2.093 60 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 60 L C 2.434 179.297 176.870 -0.011 0.000 1.085 60 L CA 1.711 56.542 54.840 -0.016 0.000 0.755 60 L CB -0.349 41.706 42.059 -0.008 0.000 0.904 60 L HN 0.030 nan 8.230 nan 0.000 0.435 61 Q N -1.003 118.829 119.800 0.053 0.000 2.077 61 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 61 Q C 1.915 177.952 176.000 0.062 0.000 0.989 61 Q CA 2.958 58.837 55.803 0.127 0.000 0.853 61 Q CB -0.412 28.423 28.738 0.162 0.000 0.907 61 Q HN 0.548 nan 8.270 nan 0.000 0.418 62 T N 0.606 115.178 114.554 0.031 0.000 2.746 62 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 62 T C 1.518 176.193 174.700 -0.043 0.000 1.039 62 T CA 1.557 63.662 62.100 0.008 0.000 1.142 62 T CB -0.143 68.729 68.868 0.007 0.000 0.866 62 T HN 0.344 nan 8.240 nan 0.000 0.444 63 K N 0.581 120.940 120.400 -0.069 0.000 2.103 63 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 63 K C 2.250 178.737 176.600 -0.188 0.000 1.052 63 K CA 0.880 57.101 56.287 -0.110 0.000 0.945 63 K CB -0.288 32.150 32.500 -0.102 0.000 0.722 63 K HN 0.332 nan 8.250 nan 0.000 0.443 64 I N 1.054 121.477 120.570 -0.245 0.000 2.202 64 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 64 I C 2.685 178.513 176.117 -0.481 0.000 1.091 64 I CA 1.167 62.198 61.300 -0.449 0.000 1.368 64 I CB -0.134 37.473 38.000 -0.656 0.000 1.058 64 I HN 0.123 nan 8.210 nan 0.000 0.410 65 Q N 0.645 120.261 119.800 -0.307 0.000 2.050 65 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 65 Q C 2.152 178.091 176.000 -0.102 0.000 0.980 65 Q CA 2.350 58.057 55.803 -0.160 0.000 0.840 65 Q CB -0.424 28.344 28.738 0.050 0.000 0.898 65 Q HN 0.390 nan 8.270 nan 0.000 0.424 66 T N 0.350 114.853 114.554 -0.085 0.000 2.720 66 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 66 T C 1.589 176.251 174.700 -0.064 0.000 1.037 66 T CA 1.602 63.670 62.100 -0.053 0.000 1.144 66 T CB -0.234 68.602 68.868 -0.054 0.000 0.864 66 T HN 0.425 nan 8.240 nan 0.000 0.444 67 Q N 0.077 119.794 119.800 -0.139 0.000 2.123 67 Q HA 0.017 4.357 4.340 -0.000 0.000 0.199 67 Q C 2.311 178.244 176.000 -0.111 0.000 0.966 67 Q CA 0.933 56.642 55.803 -0.157 0.000 0.845 67 Q CB -0.173 28.372 28.738 -0.321 0.000 0.907 67 Q HN 0.491 nan 8.270 nan 0.000 0.439 68 L N 0.671 121.789 121.223 -0.175 0.000 2.093 68 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 68 L C 1.866 178.750 176.870 0.022 0.000 1.085 68 L CA 0.859 55.628 54.840 -0.119 0.000 0.755 68 L CB -0.313 41.583 42.059 -0.270 0.000 0.904 68 L HN 0.188 nan 8.230 nan 0.000 0.435 69 D N 0.331 120.762 120.400 0.052 0.000 2.117 69 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 69 D C 2.233 178.700 176.300 0.279 0.000 0.987 69 D CA 1.505 55.612 54.000 0.177 0.000 0.829 69 D CB -0.050 40.852 40.800 0.170 0.000 0.961 69 D HN 0.308 nan 8.370 nan 0.000 0.460 70 A N 1.155 124.084 122.820 0.182 0.000 1.877 70 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 70 A C 1.824 179.558 177.584 0.249 0.000 1.186 70 A CA 1.754 53.914 52.037 0.205 0.000 0.620 70 A CB -0.453 18.622 19.000 0.125 0.000 0.822 70 A HN 0.033 nan 8.150 nan 0.000 0.443 71 D N -0.120 120.412 120.400 0.220 0.000 2.144 71 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 71 D C 1.572 177.991 176.300 0.198 0.000 0.984 71 D CA 1.459 55.611 54.000 0.252 0.000 0.834 71 D CB -0.390 40.572 40.800 0.269 0.000 0.955 71 D HN 0.426 nan 8.370 nan 0.000 0.465 72 D N -0.633 119.865 120.400 0.163 0.000 2.117 72 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 72 D C 1.649 177.979 176.300 0.049 0.000 0.987 72 D CA 0.748 54.800 54.000 0.086 0.000 0.829 72 D CB -0.279 40.552 40.800 0.052 0.000 0.961 72 D HN 0.277 nan 8.370 nan 0.000 0.460 73 W N 0.020 121.366 121.300 0.077 0.000 2.825 73 W HA 0.053 4.712 4.660 -0.000 0.000 0.243 73 W C 1.875 178.437 176.519 0.070 0.000 1.293 73 W CA -0.059 57.330 57.345 0.073 0.000 1.403 73 W CB 0.053 29.550 29.460 0.062 0.000 1.134 73 W HN 0.065 nan 8.180 nan 0.000 0.666 74 L N -1.103 120.267 121.223 0.246 0.000 2.388 74 L HA 0.222 4.561 4.340 -0.000 0.000 0.209 74 L C 1.439 178.365 176.870 0.092 0.000 1.061 74 L CA 1.684 56.621 54.840 0.161 0.000 0.834 74 L CB -0.084 42.048 42.059 0.122 0.000 1.029 74 L HN -0.084 nan 8.230 nan 0.000 0.473 75 L N -1.681 119.589 121.223 0.079 0.000 2.781 75 L HA 0.290 4.630 4.340 -0.000 0.000 0.245 75 L C 0.937 177.840 176.870 0.055 0.000 1.118 75 L CA -0.082 54.788 54.840 0.051 0.000 0.918 75 L CB 0.318 42.412 42.059 0.058 0.000 1.246 75 L HN 0.021 nan 8.230 nan 0.000 0.526 76 S N 0.403 116.128 115.700 0.042 0.000 2.549 76 S HA 0.039 4.509 4.470 -0.000 0.000 0.283 76 S C 1.401 176.041 174.600 0.067 0.000 1.320 76 S CA 0.178 58.418 58.200 0.067 0.000 1.058 76 S CB 0.789 63.983 63.200 -0.009 0.000 0.882 76 S HN 0.413 nan 8.310 nan 0.000 0.498 77 T N 2.359 117.001 114.554 0.146 0.000 3.065 77 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 77 T C 0.930 175.598 174.700 -0.053 0.000 1.099 77 T CA 0.373 62.493 62.100 0.035 0.000 1.063 77 T CB -0.380 68.507 68.868 0.031 0.000 0.948 77 T HN 0.724 nan 8.240 nan 0.000 0.506 78 Y N 0.853 121.155 120.300 0.003 0.000 2.466 78 Y HA 0.464 5.014 4.550 -0.000 0.000 0.272 78 Y C 0.945 176.812 175.900 -0.056 0.000 1.169 78 Y CA -0.431 57.666 58.100 -0.005 0.000 1.285 78 Y CB 0.414 38.870 38.460 -0.005 0.000 1.078 78 Y HN 0.050 nan 8.280 nan 0.000 0.523 79 K N 0.840 121.247 120.400 0.012 0.000 2.579 79 K HA 0.226 4.546 4.320 -0.000 0.000 0.250 79 K C 0.178 176.735 176.600 -0.070 0.000 0.952 79 K CA -0.238 55.971 56.287 -0.130 0.000 0.857 79 K CB 0.569 32.821 32.500 -0.413 0.000 1.123 79 K HN 0.138 nan 8.250 nan 0.000 0.433 80 N N 1.587 120.299 118.700 0.019 0.000 2.223 80 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 80 N C -0.131 175.477 175.510 0.163 0.000 1.016 80 N CA 1.060 54.190 53.050 0.135 0.000 0.863 80 N CB 0.261 38.847 38.487 0.165 0.000 0.983 80 N HN 0.519 nan 8.380 nan 0.000 0.429 81 D N 0.433 120.925 120.400 0.155 0.000 2.325 81 D HA 0.003 4.643 4.640 -0.000 0.000 0.225 81 D C 0.518 177.053 176.300 0.392 0.000 1.096 81 D CA 0.103 54.292 54.000 0.315 0.000 0.844 81 D CB 0.023 41.113 40.800 0.483 0.000 0.925 81 D HN 0.184 nan 8.370 nan 0.000 0.513 82 S N -0.484 115.319 115.700 0.171 0.000 2.603 82 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 82 S C 1.605 176.333 174.600 0.214 0.000 1.317 82 S CA -0.224 58.093 58.200 0.195 0.000 1.012 82 S CB 2.036 65.241 63.200 0.009 0.000 0.926 82 S HN 0.057 nan 8.310 nan 0.000 0.539 83 A N 1.705 124.662 122.820 0.228 0.000 1.908 83 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 83 A C 2.037 179.744 177.584 0.206 0.000 1.181 83 A CA 1.699 53.872 52.037 0.226 0.000 0.627 83 A CB -1.040 18.064 19.000 0.174 0.000 0.818 83 A HN 0.993 nan 8.150 nan 0.000 0.445 84 L N -1.745 119.544 121.223 0.110 0.000 2.056 84 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 84 L C 2.347 179.197 176.870 -0.033 0.000 1.078 84 L CA 2.380 57.252 54.840 0.055 0.000 0.749 84 L CB -0.417 41.642 42.059 -0.001 0.000 0.901 84 L HN 0.344 nan 8.230 nan 0.000 0.433 85 M N -0.792 118.762 119.600 -0.077 0.000 2.319 85 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 85 M C 2.315 178.500 176.300 -0.191 0.000 1.068 85 M CA 1.419 56.575 55.300 -0.241 0.000 1.118 85 M CB -0.389 32.129 32.600 -0.137 0.000 1.395 85 M HN 0.115 nan 8.290 nan 0.000 0.435 86 R N -1.670 118.861 120.500 0.052 0.000 2.092 86 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 86 R C 1.971 178.198 176.300 -0.121 0.000 1.119 86 R CA 1.562 57.756 56.100 0.158 0.000 0.970 86 R CB -0.577 29.962 30.300 0.397 0.000 0.864 86 R HN 0.373 nan 8.270 nan 0.000 0.440 87 F N 1.483 121.204 119.950 -0.382 0.000 2.146 87 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 87 F C 1.339 176.732 175.800 -0.679 0.000 1.096 87 F CA 1.557 59.001 58.000 -0.927 0.000 1.275 87 F CB -0.308 38.336 39.000 -0.592 0.000 1.008 87 F HN -0.021 nan 8.300 nan 0.000 0.480 88 N N -1.181 117.101 118.700 -0.696 0.000 2.244 88 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 88 N C 1.222 176.384 175.510 -0.580 0.000 1.016 88 N CA 1.166 53.740 53.050 -0.793 0.000 0.866 88 N CB -0.320 37.592 38.487 -0.958 0.000 0.980 88 N HN 0.457 nan 8.380 nan 0.000 0.430 89 H N -0.995 117.866 119.070 -0.348 0.000 2.551 89 H HA 0.165 4.720 4.556 -0.000 0.000 0.266 89 H C 0.405 175.579 175.328 -0.257 0.000 0.977 89 H CA -0.226 55.689 56.048 -0.221 0.000 1.163 89 H CB 0.401 30.096 29.762 -0.111 0.000 1.381 89 H HN -0.025 nan 8.280 nan 0.000 0.581 90 S N 0.850 116.339 115.700 -0.352 0.000 2.537 90 S HA 0.132 4.602 4.470 -0.000 0.000 0.275 90 S C 0.986 175.376 174.600 -0.350 0.000 1.272 90 S CA -0.899 57.071 58.200 -0.383 0.000 1.050 90 S CB 0.589 63.305 63.200 -0.807 0.000 0.961 90 S HN 0.528 nan 8.310 nan 0.000 0.496 91 R N 2.412 122.803 120.500 -0.182 0.000 2.546 91 R HA 0.293 4.633 4.340 -0.000 0.000 0.320 91 R C 0.411 176.662 176.300 -0.082 0.000 1.021 91 R CA -0.379 55.633 56.100 -0.146 0.000 1.088 91 R CB -0.053 30.192 30.300 -0.091 0.000 1.278 91 R HN 0.425 nan 8.270 nan 0.000 0.557 92 S N 0.959 116.630 115.700 -0.047 0.000 2.549 92 S HA 0.166 4.636 4.470 -0.000 0.000 0.283 92 S C 0.887 175.516 174.600 0.049 0.000 1.320 92 S CA -0.531 57.699 58.200 0.051 0.000 1.058 92 S CB 0.533 63.843 63.200 0.183 0.000 0.882 92 S HN 0.446 nan 8.310 nan 0.000 0.498 93 L N 3.467 124.726 121.223 0.060 0.000 2.640 93 L HA 0.344 4.684 4.340 -0.000 0.000 0.230 93 L C 1.206 178.133 176.870 0.094 0.000 1.123 93 L CA -0.238 54.642 54.840 0.066 0.000 0.900 93 L CB -0.509 41.573 42.059 0.038 0.000 1.146 93 L HN 0.662 nan 8.230 nan 0.000 0.484 94 A N 0.535 123.420 122.820 0.109 0.000 2.287 94 A HA 0.502 4.822 4.320 -0.000 0.000 0.273 94 A C -2.265 175.409 177.584 0.150 0.000 1.091 94 A CA -1.178 50.913 52.037 0.090 0.000 0.817 94 A CB -0.326 18.714 19.000 0.067 0.000 1.069 94 A HN -0.080 nan 8.150 nan 0.000 0.492 95 P HA -0.010 nan 4.420 nan 0.000 0.264 95 P C -0.817 176.675 177.300 0.321 0.000 1.193 95 P CA 0.394 63.534 63.100 0.068 0.000 0.763 95 P CB 0.296 31.744 31.700 -0.421 0.000 0.810 96 W N 7.365 128.832 121.300 0.278 0.000 2.294 96 W HA 0.262 4.922 4.660 -0.000 0.000 0.314 96 W C -2.604 174.076 176.519 0.268 0.000 1.044 96 W CA -2.957 54.559 57.345 0.285 0.000 1.284 96 W CB 1.613 31.259 29.460 0.311 0.000 1.231 96 W HN 0.332 nan 8.180 nan 0.000 0.419 97 P HA -0.017 nan 4.420 nan 0.000 0.266 97 P C -0.329 176.766 177.300 -0.341 0.000 1.215 97 P CA 0.700 63.595 63.100 -0.341 0.000 0.763 97 P CB 1.048 32.559 31.700 -0.315 0.000 0.806 98 V N 0.634 120.381 119.914 -0.279 0.000 3.141 98 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 98 V C 0.230 176.212 176.094 -0.186 0.000 1.157 98 V CA -1.170 61.034 62.300 -0.159 0.000 1.041 98 V CB 1.428 33.197 31.823 -0.090 0.000 1.071 98 V HN 0.579 nan 8.190 nan 0.000 0.441 99 S N -0.254 115.369 115.700 -0.129 0.000 2.600 99 S HA 0.283 4.753 4.470 -0.000 0.000 0.265 99 S C 0.796 175.314 174.600 -0.136 0.000 1.325 99 S CA 0.482 58.606 58.200 -0.126 0.000 1.002 99 S CB 0.701 63.850 63.200 -0.086 0.000 0.921 99 S HN 0.865 nan 8.310 nan 0.000 0.554 100 E N 1.132 121.257 120.200 -0.125 0.000 2.070 100 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 100 E C 2.378 178.908 176.600 -0.117 0.000 1.004 100 E CA 1.476 57.810 56.400 -0.111 0.000 0.805 100 E CB -0.547 29.099 29.700 -0.089 0.000 0.744 100 E HN 0.820 nan 8.360 nan 0.000 0.451 101 A N 1.044 123.785 122.820 -0.131 0.000 1.877 101 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 101 A C 2.132 179.549 177.584 -0.279 0.000 1.186 101 A CA 1.828 53.743 52.037 -0.203 0.000 0.620 101 A CB -0.499 18.376 19.000 -0.208 0.000 0.822 101 A HN 0.235 nan 8.150 nan 0.000 0.443 102 M N 0.368 119.836 119.600 -0.219 0.000 2.080 102 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 102 M C 2.137 178.335 176.300 -0.171 0.000 1.068 102 M CA 1.975 57.155 55.300 -0.199 0.000 1.109 102 M CB -0.632 31.887 32.600 -0.134 0.000 1.342 102 M HN 0.375 nan 8.290 nan 0.000 0.405 103 A N -0.262 122.473 122.820 -0.141 0.000 1.902 103 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 103 A C 1.856 179.386 177.584 -0.090 0.000 1.181 103 A CA 2.157 54.130 52.037 -0.106 0.000 0.623 103 A CB -1.098 17.849 19.000 -0.089 0.000 0.818 103 A HN 0.600 nan 8.150 nan 0.000 0.443 104 D N -0.108 120.232 120.400 -0.099 0.000 2.149 104 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 104 D C 1.825 178.075 176.300 -0.082 0.000 0.972 104 D CA 0.868 54.825 54.000 -0.072 0.000 0.835 104 D CB -0.364 40.403 40.800 -0.055 0.000 0.966 104 D HN 0.511 nan 8.370 nan 0.000 0.476 105 I N 0.486 120.962 120.570 -0.158 0.000 2.163 105 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 105 I C 2.343 178.405 176.117 -0.092 0.000 1.085 105 I CA 0.799 62.000 61.300 -0.165 0.000 1.347 105 I CB -0.137 37.672 38.000 -0.319 0.000 1.044 105 I HN -0.102 nan 8.210 nan 0.000 0.408 106 V N 0.133 119.990 119.914 -0.095 0.000 2.358 106 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 106 V C 2.464 178.536 176.094 -0.037 0.000 1.047 106 V CA 2.306 64.569 62.300 -0.063 0.000 1.035 106 V CB -0.922 30.853 31.823 -0.080 0.000 0.658 106 V HN 0.465 nan 8.190 nan 0.000 0.452 107 T N -0.145 114.388 114.554 -0.035 0.000 2.684 107 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 107 T C 2.166 176.864 174.700 -0.002 0.000 1.036 107 T CA 2.071 64.163 62.100 -0.014 0.000 1.148 107 T CB -0.307 68.555 68.868 -0.010 0.000 0.863 107 T HN 0.473 nan 8.240 nan 0.000 0.436 108 S N 0.958 116.658 115.700 -0.000 0.000 2.382 108 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 108 S C 2.515 177.119 174.600 0.007 0.000 1.027 108 S CA 0.971 59.183 58.200 0.021 0.000 0.991 108 S CB -0.483 62.739 63.200 0.036 0.000 0.823 108 S HN 0.591 nan 8.310 nan 0.000 0.469 109 A N 1.219 124.033 122.820 -0.009 0.000 1.898 109 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 109 A C 2.092 179.655 177.584 -0.035 0.000 1.181 109 A CA 1.001 53.024 52.037 -0.023 0.000 0.620 109 A CB -0.646 18.343 19.000 -0.017 0.000 0.819 109 A HN 0.448 nan 8.150 nan 0.000 0.442 110 L N -1.087 120.124 121.223 -0.020 0.000 2.046 110 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 110 L C 2.881 179.736 176.870 -0.025 0.000 1.077 110 L CA 1.424 56.253 54.840 -0.017 0.000 0.747 110 L CB -0.431 41.626 42.059 -0.004 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 R N 0.023 120.515 120.500 -0.013 0.000 2.066 111 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 111 R C 2.290 178.572 176.300 -0.030 0.000 1.131 111 R CA 1.349 57.450 56.100 0.001 0.000 0.955 111 R CB -0.375 29.945 30.300 0.033 0.000 0.851 111 R HN 0.283 nan 8.270 nan 0.000 0.432 112 I N 0.176 120.699 120.570 -0.077 0.000 2.208 112 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 112 I C 2.552 178.480 176.117 -0.315 0.000 1.097 112 I CA 1.458 62.603 61.300 -0.259 0.000 1.363 112 I CB -0.735 37.075 38.000 -0.317 0.000 1.051 112 I HN 0.343 nan 8.210 nan 0.000 0.413 113 G N 0.693 109.384 108.800 -0.181 0.000 2.513 113 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 113 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 113 G C 1.835 176.666 174.900 -0.115 0.000 1.160 113 G CA 1.029 46.047 45.100 -0.137 0.000 0.767 113 G HN 0.516 nan 8.290 nan 0.000 0.571 114 A N 0.423 123.198 122.820 -0.075 0.000 1.930 114 A HA 0.072 4.391 4.320 -0.000 0.000 0.217 114 A C 2.273 179.840 177.584 -0.029 0.000 1.175 114 A CA 1.856 53.870 52.037 -0.038 0.000 0.627 114 A CB -0.259 18.735 19.000 -0.010 0.000 0.815 114 A HN 0.387 nan 8.150 nan 0.000 0.443 115 K N -0.301 120.075 120.400 -0.041 0.000 2.432 115 K HA -0.031 4.289 4.320 -0.000 0.000 0.196 115 K C 1.294 177.881 176.600 -0.022 0.000 1.038 115 K CA 1.294 57.608 56.287 0.045 0.000 0.986 115 K CB -0.035 32.591 32.500 0.209 0.000 0.782 115 K HN 0.674 nan 8.250 nan 0.000 0.485 116 T N -1.884 112.535 114.554 -0.227 0.000 3.105 116 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 116 T C -0.178 174.479 174.700 -0.072 0.000 1.047 116 T CA -0.352 61.620 62.100 -0.214 0.000 0.944 116 T CB 0.008 68.641 68.868 -0.391 0.000 1.016 116 T HN 0.057 nan 8.240 nan 0.000 0.544 117 D N 1.265 121.642 120.400 -0.039 0.000 2.870 117 D HA -0.177 4.462 4.640 -0.000 0.000 0.228 117 D C 1.241 177.527 176.300 -0.022 0.000 1.147 117 D CA 1.243 55.235 54.000 -0.013 0.000 0.757 117 D CB -1.723 39.082 40.800 0.008 0.000 1.091 117 D HN 0.928 nan 8.370 nan 0.000 0.429 118 G N -0.983 107.791 108.800 -0.043 0.000 2.176 118 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.253 118 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.253 118 G C 1.279 176.159 174.900 -0.032 0.000 0.979 118 G CA 1.131 46.212 45.100 -0.032 0.000 0.641 118 G HN 0.989 nan 8.290 nan 0.000 0.530 119 A N -0.159 122.632 122.820 -0.047 0.000 1.865 119 A HA 0.328 4.647 4.320 -0.000 0.000 0.217 119 A C 1.660 179.220 177.584 -0.040 0.000 1.191 119 A CA 2.358 54.375 52.037 -0.034 0.000 0.623 119 A CB -0.279 18.699 19.000 -0.038 0.000 0.826 119 A HN 1.734 nan 8.150 nan 0.000 0.444 120 M N 0.546 120.093 119.600 -0.089 0.000 2.063 120 M HA 0.543 5.023 4.480 -0.000 0.000 0.348 120 M C -1.310 174.954 176.300 -0.059 0.000 1.180 120 M CA -0.573 54.682 55.300 -0.075 0.000 1.059 120 M CB 0.943 33.471 32.600 -0.120 0.000 1.544 120 M HN 0.107 nan 8.290 nan 0.000 0.447 121 D N 4.927 125.318 120.400 -0.014 0.000 2.505 121 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 121 D C 0.664 176.983 176.300 0.032 0.000 1.164 121 D CA -0.446 53.558 54.000 0.007 0.000 0.870 121 D CB 0.888 41.702 40.800 0.023 0.000 1.160 121 D HN 0.868 nan 8.370 nan 0.000 0.549 122 I N 1.129 121.718 120.570 0.032 0.000 3.334 122 I HA 0.013 4.183 4.170 -0.000 0.000 0.282 122 I C 1.243 177.409 176.117 0.082 0.000 1.313 122 I CA 0.686 62.017 61.300 0.053 0.000 1.396 122 I CB -0.312 37.711 38.000 0.038 0.000 1.054 122 I HN 0.238 nan 8.210 nan 0.000 0.495 123 T N -2.551 112.053 114.554 0.084 0.000 3.163 123 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 123 T C 1.283 176.044 174.700 0.102 0.000 1.056 123 T CA 0.068 62.231 62.100 0.104 0.000 0.947 123 T CB 0.182 69.116 68.868 0.110 0.000 1.016 123 T HN 0.199 nan 8.240 nan 0.000 0.554 124 V N 1.569 121.538 119.914 0.093 0.000 3.444 124 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 124 V C 2.327 178.468 176.094 0.078 0.000 1.188 124 V CA 1.028 63.378 62.300 0.082 0.000 1.168 124 V CB -1.189 30.680 31.823 0.076 0.000 0.810 124 V HN 0.685 nan 8.190 nan 0.000 0.500 125 G N 1.224 110.093 108.800 0.113 0.000 2.681 125 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 125 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 125 G C -0.178 174.613 174.900 -0.181 0.000 1.210 125 G CA 1.372 46.508 45.100 0.061 0.000 0.783 125 G HN 0.531 nan 8.290 nan 0.000 0.609 126 P HA -0.083 nan 4.420 nan 0.000 0.216 126 P C 2.049 179.283 177.300 -0.110 0.000 1.150 126 P CA 0.906 63.907 63.100 -0.164 0.000 0.843 126 P CB -0.153 31.502 31.700 -0.074 0.000 0.787 127 L N -1.695 119.520 121.223 -0.014 0.000 2.109 127 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 127 L C 2.407 179.359 176.870 0.136 0.000 1.086 127 L CA 1.003 55.898 54.840 0.092 0.000 0.760 127 L CB -0.994 41.156 42.059 0.152 0.000 0.910 127 L HN -0.158 nan 8.230 nan 0.000 0.437 128 V N 0.443 120.397 119.914 0.068 0.000 2.332 128 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 128 V C 2.194 178.252 176.094 -0.059 0.000 1.055 128 V CA 1.931 64.278 62.300 0.078 0.000 1.038 128 V CB -0.664 31.208 31.823 0.083 0.000 0.651 128 V HN 0.524 nan 8.190 nan 0.000 0.450 129 N N -0.074 118.523 118.700 -0.172 0.000 2.244 129 N HA -0.110 4.629 4.740 -0.000 0.000 0.183 129 N C 1.644 177.023 175.510 -0.218 0.000 1.016 129 N CA 1.100 54.009 53.050 -0.236 0.000 0.866 129 N CB -0.431 37.840 38.487 -0.360 0.000 0.980 129 N HN 0.403 nan 8.380 nan 0.000 0.430 130 L N -0.635 120.462 121.223 -0.210 0.000 2.093 130 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 130 L C 1.435 178.043 176.870 -0.437 0.000 1.085 130 L CA 1.377 56.036 54.840 -0.302 0.000 0.755 130 L CB -0.381 41.490 42.059 -0.314 0.000 0.904 130 L HN 0.131 nan 8.230 nan 0.000 0.435 131 W N -0.144 120.890 121.300 -0.444 0.000 3.139 131 W HA 0.354 5.014 4.660 -0.000 0.000 0.260 131 W C 1.540 177.532 176.519 -0.878 0.000 1.312 131 W CA 0.599 57.501 57.345 -0.738 0.000 1.606 131 W CB -0.209 28.577 29.460 -1.124 0.000 1.118 131 W HN 0.301 nan 8.180 nan 0.000 0.675 132 G N 0.058 108.623 108.800 -0.393 0.000 2.256 132 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.272 132 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.272 132 G C 0.120 174.954 174.900 -0.110 0.000 1.076 132 G CA 0.087 45.050 45.100 -0.228 0.000 0.882 132 G HN 0.203 nan 8.290 nan 0.000 0.497 133 F N 0.345 120.269 119.950 -0.045 0.000 2.746 133 F HA 0.361 4.888 4.527 -0.000 0.000 0.297 133 F C 1.986 177.829 175.800 0.071 0.000 1.113 133 F CA -0.128 57.828 58.000 -0.074 0.000 1.367 133 F CB -0.164 38.716 39.000 -0.201 0.000 1.111 133 F HN 0.372 nan 8.300 nan 0.000 0.590 134 G N 0.888 109.768 108.800 0.132 0.000 2.882 134 G HA2 0.218 4.178 3.960 -0.000 0.000 0.164 134 G HA3 0.218 4.178 3.960 -0.000 0.000 0.164 134 G C -1.406 173.401 174.900 -0.155 0.000 1.429 134 G CA -0.242 44.831 45.100 -0.046 0.000 1.059 134 G HN -0.039 nan 8.290 nan 0.000 0.581 135 P HA 0.121 nan 4.420 nan 0.000 0.236 135 P C -0.116 177.135 177.300 -0.082 0.000 1.177 135 P CA 0.340 63.267 63.100 -0.287 0.000 0.773 135 P CB 0.296 31.736 31.700 -0.433 0.000 0.878 136 D N 1.103 121.443 120.400 -0.099 0.000 2.360 136 D HA 0.048 4.688 4.640 -0.000 0.000 0.242 136 D C 0.518 176.793 176.300 -0.041 0.000 1.184 136 D CA -0.011 53.947 54.000 -0.072 0.000 0.930 136 D CB 0.946 41.677 40.800 -0.114 0.000 1.161 136 D HN -0.139 nan 8.370 nan 0.000 0.447 137 R N 1.407 121.882 120.500 -0.041 0.000 2.502 137 R HA -0.077 4.263 4.340 -0.000 0.000 0.292 137 R C -0.309 175.962 176.300 -0.048 0.000 0.998 137 R CA 0.059 56.140 56.100 -0.032 0.000 1.056 137 R CB 0.093 30.373 30.300 -0.034 0.000 0.939 137 R HN 0.184 nan 8.270 nan 0.000 0.411 138 Q N 5.909 125.691 119.800 -0.029 0.000 2.286 138 Q HA 0.116 4.456 4.340 -0.000 0.000 0.290 138 Q C -1.935 174.024 176.000 -0.069 0.000 1.049 138 Q CA -0.942 54.838 55.803 -0.040 0.000 0.923 138 Q CB 0.582 29.317 28.738 -0.006 0.000 1.183 138 Q HN 0.476 nan 8.270 nan 0.000 0.383 139 P HA -0.053 nan 4.420 nan 0.000 0.267 139 P C 0.095 177.338 177.300 -0.094 0.000 1.205 139 P CA 0.299 63.324 63.100 -0.125 0.000 0.765 139 P CB 0.494 32.078 31.700 -0.194 0.000 0.828 140 L N 0.746 121.925 121.223 -0.074 0.000 2.201 140 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 140 L C 1.022 177.843 176.870 -0.082 0.000 1.105 140 L CA 1.198 56.001 54.840 -0.061 0.000 0.775 140 L CB -0.959 41.084 42.059 -0.026 0.000 0.913 140 L HN 0.409 nan 8.230 nan 0.000 0.440 141 H N -1.507 117.503 119.070 -0.100 0.000 3.016 141 H HA 0.477 5.033 4.556 -0.000 0.000 0.362 141 H C -0.904 174.332 175.328 -0.154 0.000 1.233 141 H CA -1.008 54.980 56.048 -0.100 0.000 1.124 141 H CB 2.233 31.942 29.762 -0.088 0.000 1.850 141 H HN 0.000 nan 8.280 nan 0.000 0.549 142 I N 3.824 124.449 120.570 0.091 0.000 2.741 142 I HA 0.074 4.243 4.170 -0.000 0.000 0.288 142 I C -2.079 173.905 176.117 -0.221 0.000 1.192 142 I CA -1.175 60.081 61.300 -0.074 0.000 1.426 142 I CB 0.553 38.577 38.000 0.040 0.000 1.367 142 I HN 0.436 nan 8.210 nan 0.000 0.563 143 P HA 0.007 nan 4.420 nan 0.000 0.261 143 P C -0.877 176.233 177.300 -0.318 0.000 1.183 143 P CA 0.126 62.891 63.100 -0.560 0.000 0.761 143 P CB 0.126 31.153 31.700 -1.122 0.000 0.785 144 T N 5.301 119.725 114.554 -0.217 0.000 2.918 144 T HA 0.092 4.442 4.350 -0.000 0.000 0.302 144 T C -1.402 173.238 174.700 -0.099 0.000 1.045 144 T CA -1.130 60.891 62.100 -0.132 0.000 1.114 144 T CB 0.121 68.919 68.868 -0.117 0.000 0.965 144 T HN 0.264 nan 8.240 nan 0.000 0.540 145 P HA -0.157 nan 4.420 nan 0.000 0.217 145 P C 1.384 178.666 177.300 -0.029 0.000 1.148 145 P CA 1.106 64.194 63.100 -0.019 0.000 0.834 145 P CB -0.047 31.649 31.700 -0.007 0.000 0.783 146 A N -0.646 122.146 122.820 -0.047 0.000 1.897 146 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 146 A C 2.237 179.784 177.584 -0.062 0.000 1.181 146 A CA 1.280 53.289 52.037 -0.047 0.000 0.620 146 A CB -1.117 17.852 19.000 -0.050 0.000 0.821 146 A HN 0.174 nan 8.150 nan 0.000 0.443 147 Q N -0.462 119.283 119.800 -0.091 0.000 2.124 147 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 147 Q C 1.972 177.906 176.000 -0.109 0.000 0.977 147 Q CA 1.518 57.250 55.803 -0.118 0.000 0.850 147 Q CB -0.334 28.300 28.738 -0.174 0.000 0.901 147 Q HN 0.743 nan 8.270 nan 0.000 0.429 148 I N 0.907 121.423 120.570 -0.089 0.000 2.226 148 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 148 I C 1.507 177.623 176.117 -0.000 0.000 1.100 148 I CA 1.051 62.336 61.300 -0.026 0.000 1.374 148 I CB -0.200 37.826 38.000 0.042 0.000 1.057 148 I HN 0.114 nan 8.210 nan 0.000 0.413 149 D N 1.043 121.438 120.400 -0.008 0.000 2.117 149 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 149 D C 2.255 178.547 176.300 -0.013 0.000 0.982 149 D CA 1.518 55.517 54.000 -0.002 0.000 0.828 149 D CB -0.205 40.592 40.800 -0.005 0.000 0.967 149 D HN 0.335 nan 8.370 nan 0.000 0.464 150 A N 0.638 123.440 122.820 -0.031 0.000 1.969 150 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 150 A C 2.229 179.788 177.584 -0.043 0.000 1.169 150 A CA 1.871 53.885 52.037 -0.040 0.000 0.635 150 A CB -0.507 18.462 19.000 -0.053 0.000 0.810 150 A HN 0.228 nan 8.150 nan 0.000 0.445 151 A N 0.940 123.733 122.820 -0.045 0.000 1.872 151 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 151 A C 2.019 179.594 177.584 -0.015 0.000 1.187 151 A CA 1.628 53.639 52.037 -0.044 0.000 0.614 151 A CB -0.426 18.541 19.000 -0.055 0.000 0.826 151 A HN 0.648 nan 8.150 nan 0.000 0.442 152 K N -0.251 120.153 120.400 0.008 0.000 2.525 152 K HA 0.352 4.672 4.320 -0.000 0.000 0.192 152 K C 1.367 177.981 176.600 0.024 0.000 1.029 152 K CA 0.902 57.206 56.287 0.028 0.000 1.029 152 K CB -0.145 32.383 32.500 0.048 0.000 0.814 152 K HN 0.226 nan 8.250 nan 0.000 0.503 153 A N 1.725 124.547 122.820 0.004 0.000 2.169 153 A HA 0.034 4.353 4.320 -0.000 0.000 0.212 153 A C 1.289 178.848 177.584 -0.042 0.000 1.153 153 A CA 0.390 52.425 52.037 -0.003 0.000 0.756 153 A CB -0.078 18.915 19.000 -0.012 0.000 0.813 153 A HN 0.331 nan 8.150 nan 0.000 0.471 154 K N 0.399 120.770 120.400 -0.049 0.000 2.387 154 K HA 0.084 4.403 4.320 -0.000 0.000 0.198 154 K C 0.299 176.861 176.600 -0.064 0.000 1.022 154 K CA 0.594 56.828 56.287 -0.088 0.000 1.128 154 K CB 0.338 32.797 32.500 -0.068 0.000 0.853 154 K HN 0.577 nan 8.250 nan 0.000 0.523 155 T N -2.180 112.375 114.554 0.001 0.000 2.949 155 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 155 T C 0.183 175.001 174.700 0.197 0.000 1.034 155 T CA -0.711 61.433 62.100 0.073 0.000 1.018 155 T CB 2.147 71.057 68.868 0.070 0.000 1.135 155 T HN 0.142 nan 8.240 nan 0.000 0.532 156 G N -0.001 108.932 108.800 0.223 0.000 2.462 156 G HA2 0.173 4.133 3.960 -0.000 0.000 0.424 156 G HA3 0.173 4.133 3.960 -0.000 0.000 0.424 156 G C 0.015 175.004 174.900 0.149 0.000 1.573 156 G CA -0.557 44.679 45.100 0.227 0.000 0.913 156 G HN 0.845 nan 8.290 nan 0.000 0.672 157 L N 0.747 121.994 121.223 0.041 0.000 2.201 157 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 157 L C 2.819 179.674 176.870 -0.025 0.000 1.105 157 L CA 1.694 56.544 54.840 0.017 0.000 0.775 157 L CB -0.114 41.943 42.059 -0.003 0.000 0.913 157 L HN 0.737 nan 8.230 nan 0.000 0.440 158 Q N -1.739 117.984 119.800 -0.130 0.000 2.488 158 Q HA -0.088 4.252 4.340 -0.000 0.000 0.211 158 Q C 1.486 177.364 176.000 -0.203 0.000 0.967 158 Q CA 0.862 56.552 55.803 -0.189 0.000 0.926 158 Q CB -0.337 28.244 28.738 -0.262 0.000 0.992 158 Q HN 0.464 nan 8.270 nan 0.000 0.506 159 H N -0.809 118.280 119.070 0.031 0.000 2.553 159 H HA 0.267 4.823 4.556 -0.000 0.000 0.265 159 H C -0.318 175.044 175.328 0.057 0.000 0.964 159 H CA 0.086 56.157 56.048 0.037 0.000 1.156 159 H CB 0.552 30.333 29.762 0.032 0.000 1.411 159 H HN 0.158 nan 8.280 nan 0.000 0.558 160 L N 2.094 123.403 121.223 0.143 0.000 2.385 160 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 160 L C -0.561 176.356 176.870 0.077 0.000 0.990 160 L CA -0.573 54.345 54.840 0.130 0.000 0.821 160 L CB 1.978 44.118 42.059 0.136 0.000 1.279 160 L HN 0.134 nan 8.230 nan 0.000 0.412 161 Q N 3.236 123.081 119.800 0.075 0.000 2.484 161 Q HA 0.831 5.170 4.340 -0.000 0.000 0.285 161 Q C -1.854 174.170 176.000 0.041 0.000 1.097 161 Q CA -1.108 54.724 55.803 0.049 0.000 0.802 161 Q CB 2.440 31.206 28.738 0.047 0.000 1.444 161 Q HN 0.376 nan 8.270 nan 0.000 0.429 162 V N 1.965 121.899 119.914 0.033 0.000 2.495 162 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 162 V C -0.567 175.566 176.094 0.064 0.000 1.031 162 V CA -0.651 61.670 62.300 0.034 0.000 0.871 162 V CB 1.535 33.361 31.823 0.006 0.000 0.988 162 V HN 0.681 nan 8.190 nan 0.000 0.432 163 I N 3.832 124.472 120.570 0.116 0.000 2.355 163 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 163 I C -0.732 175.492 176.117 0.177 0.000 0.999 163 I CA -0.350 61.041 61.300 0.151 0.000 1.163 163 I CB 1.524 39.632 38.000 0.180 0.000 1.316 163 I HN 0.505 nan 8.210 nan 0.000 0.454 164 D N 7.591 128.058 120.400 0.113 0.000 2.256 164 D HA 0.511 5.151 4.640 -0.000 0.000 0.240 164 D C -0.230 176.132 176.300 0.103 0.000 1.062 164 D CA -0.360 53.691 54.000 0.083 0.000 0.832 164 D CB 1.940 42.762 40.800 0.038 0.000 1.135 164 D HN 0.450 nan 8.370 nan 0.000 0.484 165 R N 0.378 120.948 120.500 0.117 0.000 2.905 165 R HA 0.721 5.061 4.340 -0.000 0.000 0.260 165 R C -0.655 175.693 176.300 0.080 0.000 1.086 165 R CA -1.168 55.008 56.100 0.126 0.000 0.978 165 R CB 1.097 31.530 30.300 0.221 0.000 1.215 165 R HN 0.341 nan 8.270 nan 0.000 0.480 166 A N 0.677 123.544 122.820 0.079 0.000 2.438 166 A HA 0.431 4.751 4.320 -0.000 0.000 0.280 166 A C 1.125 178.727 177.584 0.030 0.000 1.160 166 A CA 0.831 52.893 52.037 0.041 0.000 0.821 166 A CB -0.901 18.125 19.000 0.042 0.000 1.101 166 A HN 0.955 nan 8.150 nan 0.000 0.515 167 G N 2.136 110.886 108.800 -0.084 0.000 2.179 167 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 167 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 167 G C 0.013 174.523 174.900 -0.650 0.000 0.977 167 G CA 0.899 45.823 45.100 -0.294 0.000 0.641 167 G HN 1.265 nan 8.290 nan 0.000 0.533 168 H N -1.075 117.942 119.070 -0.089 0.000 2.974 168 H HA 0.676 5.231 4.556 -0.000 0.000 0.366 168 H C -0.547 174.595 175.328 -0.310 0.000 1.155 168 H CA -0.701 55.206 56.048 -0.235 0.000 1.186 168 H CB 1.650 31.323 29.762 -0.149 0.000 1.799 168 H HN 0.259 nan 8.280 nan 0.000 0.541 169 Q N 1.481 120.993 119.800 -0.479 0.000 2.423 169 Q HA 0.671 5.011 4.340 -0.000 0.000 0.278 169 Q C -1.496 174.068 176.000 -0.727 0.000 1.097 169 Q CA -0.682 54.894 55.803 -0.379 0.000 0.809 169 Q CB 2.522 31.136 28.738 -0.208 0.000 1.391 169 Q HN 0.426 nan 8.270 nan 0.000 0.428 170 F N 0.107 120.051 119.950 -0.009 0.000 2.601 170 F HA 0.566 5.093 4.527 -0.000 0.000 0.309 170 F C -0.846 174.931 175.800 -0.038 0.000 1.089 170 F CA -0.887 57.107 58.000 -0.009 0.000 0.940 170 F CB 1.392 40.402 39.000 0.017 0.000 1.273 170 F HN 0.213 nan 8.300 nan 0.000 0.450 171 L N 2.021 123.311 121.223 0.111 0.000 2.334 171 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 171 L C -0.714 176.208 176.870 0.087 0.000 1.036 171 L CA -0.667 54.123 54.840 -0.083 0.000 0.807 171 L CB 1.971 43.667 42.059 -0.605 0.000 1.231 171 L HN 0.635 nan 8.230 nan 0.000 0.438 172 Q N 2.958 122.828 119.800 0.117 0.000 2.289 172 Q HA 0.425 4.764 4.340 -0.000 0.000 0.270 172 Q C -1.635 174.510 176.000 0.241 0.000 1.038 172 Q CA -0.871 55.062 55.803 0.215 0.000 0.812 172 Q CB 2.538 31.360 28.738 0.139 0.000 1.300 172 Q HN 0.622 nan 8.270 nan 0.000 0.427 173 K N 1.210 121.776 120.400 0.277 0.000 2.318 173 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 173 K C -0.704 175.966 176.600 0.117 0.000 0.942 173 K CA -0.708 55.697 56.287 0.196 0.000 0.808 173 K CB 1.607 34.200 32.500 0.155 0.000 1.189 173 K HN 0.522 nan 8.250 nan 0.000 0.428 174 D N 1.567 122.038 120.400 0.117 0.000 2.363 174 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 174 D C -0.457 175.869 176.300 0.042 0.000 1.093 174 D CA -0.183 53.873 54.000 0.093 0.000 0.837 174 D CB 0.143 41.020 40.800 0.128 0.000 0.948 174 D HN 0.271 nan 8.370 nan 0.000 0.507 175 L N 0.461 121.674 121.223 -0.017 0.000 2.441 175 L HA 0.393 4.733 4.340 -0.000 0.000 0.270 175 L C -2.126 174.673 176.870 -0.117 0.000 0.973 175 L CA -1.976 52.798 54.840 -0.109 0.000 0.842 175 L CB 2.557 44.449 42.059 -0.279 0.000 1.239 175 L HN -0.314 nan 8.230 nan 0.000 0.406 176 P HA -0.052 nan 4.420 nan 0.000 0.218 176 P C 0.285 177.499 177.300 -0.144 0.000 1.149 176 P CA 0.984 64.010 63.100 -0.123 0.000 0.817 176 P CB 0.375 32.023 31.700 -0.085 0.000 0.785 177 D N -1.381 118.948 120.400 -0.119 0.000 2.349 177 D HA 0.027 4.666 4.640 -0.000 0.000 0.224 177 D C 0.559 176.808 176.300 -0.085 0.000 1.029 177 D CA 0.053 53.996 54.000 -0.094 0.000 0.879 177 D CB -0.588 40.165 40.800 -0.079 0.000 0.906 177 D HN 0.066 nan 8.370 nan 0.000 0.528 178 L N 0.783 121.931 121.223 -0.126 0.000 2.525 178 L HA 0.018 4.358 4.340 -0.000 0.000 0.278 178 L C -0.826 176.001 176.870 -0.072 0.000 1.218 178 L CA 0.445 55.232 54.840 -0.089 0.000 0.878 178 L CB 0.198 42.203 42.059 -0.090 0.000 1.127 178 L HN -0.024 nan 8.230 nan 0.000 0.492 179 Y N 4.352 124.580 120.300 -0.120 0.000 2.327 179 Y HA 0.481 5.030 4.550 -0.000 0.000 0.325 179 Y C -0.865 175.009 175.900 -0.043 0.000 0.999 179 Y CA -0.904 57.125 58.100 -0.118 0.000 1.195 179 Y CB 1.355 39.750 38.460 -0.108 0.000 1.132 179 Y HN 0.300 nan 8.280 nan 0.000 0.455 180 V N 5.599 125.468 119.914 -0.074 0.000 2.432 180 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 180 V C -0.484 175.631 176.094 0.034 0.000 1.046 180 V CA -0.280 62.044 62.300 0.041 0.000 0.945 180 V CB 1.164 33.046 31.823 0.099 0.000 0.992 180 V HN 0.669 nan 8.190 nan 0.000 0.471 181 D N 4.485 124.961 120.400 0.127 0.000 2.425 181 D HA 0.414 5.054 4.640 -0.000 0.000 0.240 181 D C 0.068 176.425 176.300 0.095 0.000 1.080 181 D CA -0.349 53.735 54.000 0.141 0.000 0.836 181 D CB 1.643 42.561 40.800 0.196 0.000 1.125 181 D HN 0.414 nan 8.370 nan 0.000 0.525 182 L N 2.834 124.105 121.223 0.080 0.000 2.965 182 L HA 0.171 4.511 4.340 -0.000 0.000 0.254 182 L C 1.695 178.617 176.870 0.087 0.000 1.220 182 L CA -0.188 54.690 54.840 0.064 0.000 1.023 182 L CB 0.208 42.286 42.059 0.033 0.000 1.355 182 L HN 0.246 nan 8.230 nan 0.000 0.545 183 S N -0.386 115.383 115.700 0.114 0.000 2.383 183 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 183 S C 1.835 176.498 174.600 0.105 0.000 1.030 183 S CA 2.071 60.349 58.200 0.131 0.000 1.002 183 S CB -0.111 63.189 63.200 0.165 0.000 0.829 183 S HN 0.459 nan 8.310 nan 0.000 0.467 184 T N 0.430 115.036 114.554 0.088 0.000 3.272 184 T HA 0.297 4.647 4.350 -0.000 0.000 0.250 184 T C 0.737 175.481 174.700 0.074 0.000 1.082 184 T CA 0.235 62.380 62.100 0.075 0.000 0.968 184 T CB -0.109 68.795 68.868 0.059 0.000 1.015 184 T HN 0.131 nan 8.240 nan 0.000 0.563 185 V N -1.127 118.836 119.914 0.081 0.000 3.309 185 V HA 0.310 4.430 4.120 -0.000 0.000 0.268 185 V C 2.275 178.442 176.094 0.121 0.000 1.631 185 V CA 0.587 62.940 62.300 0.088 0.000 1.018 185 V CB 0.325 32.183 31.823 0.057 0.000 0.841 185 V HN 0.454 nan 8.190 nan 0.000 0.418 186 G N 0.429 109.300 108.800 0.119 0.000 2.433 186 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 186 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 186 G C 1.175 176.179 174.900 0.173 0.000 1.186 186 G CA 1.317 46.509 45.100 0.155 0.000 0.779 186 G HN 0.530 nan 8.290 nan 0.000 0.543 187 E N 0.329 120.603 120.200 0.124 0.000 2.110 187 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 187 E C 2.651 179.307 176.600 0.094 0.000 0.988 187 E CA 0.961 57.421 56.400 0.100 0.000 0.804 187 E CB -0.556 29.194 29.700 0.083 0.000 0.745 187 E HN 0.351 nan 8.360 nan 0.000 0.458 188 G N 0.066 108.934 108.800 0.113 0.000 2.421 188 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.216 188 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.216 188 G C 1.495 176.467 174.900 0.121 0.000 1.171 188 G CA 0.965 46.131 45.100 0.110 0.000 0.775 188 G HN 0.330 nan 8.290 nan 0.000 0.543 189 Y N 2.116 122.444 120.300 0.047 0.000 2.145 189 Y HA -0.002 4.548 4.550 -0.000 0.000 0.286 189 Y C 2.888 178.825 175.900 0.062 0.000 1.145 189 Y CA 1.396 59.520 58.100 0.040 0.000 1.148 189 Y CB -0.528 37.945 38.460 0.021 0.000 0.981 189 Y HN 0.246 nan 8.280 nan 0.000 0.507 190 A N 0.596 123.379 122.820 -0.062 0.000 1.940 190 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 190 A C 2.426 179.913 177.584 -0.163 0.000 1.176 190 A CA 1.989 53.944 52.037 -0.136 0.000 0.631 190 A CB -1.480 17.522 19.000 0.004 0.000 0.814 190 A HN 0.641 nan 8.150 nan 0.000 0.446 191 A N -0.178 122.591 122.820 -0.085 0.000 1.898 191 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 191 A C 1.786 179.310 177.584 -0.099 0.000 1.181 191 A CA 1.728 53.723 52.037 -0.071 0.000 0.620 191 A CB -0.443 18.552 19.000 -0.008 0.000 0.819 191 A HN 0.461 nan 8.150 nan 0.000 0.442 192 D N -1.393 118.946 120.400 -0.103 0.000 2.123 192 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 192 D C 1.718 177.938 176.300 -0.134 0.000 0.976 192 D CA 1.354 55.301 54.000 -0.088 0.000 0.831 192 D CB -0.582 40.194 40.800 -0.039 0.000 0.974 192 D HN 0.754 nan 8.370 nan 0.000 0.469 193 H N -0.232 118.578 119.070 -0.435 0.000 2.421 193 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 193 H C 2.007 177.144 175.328 -0.319 0.000 1.087 193 H CA 0.337 56.115 56.048 -0.450 0.000 1.330 193 H CB 0.223 29.529 29.762 -0.761 0.000 1.388 193 H HN -0.014 nan 8.280 nan 0.000 0.526 194 L N 0.594 121.640 121.223 -0.297 0.000 2.109 194 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 194 L C 2.673 179.319 176.870 -0.373 0.000 1.086 194 L CA 1.570 56.194 54.840 -0.359 0.000 0.760 194 L CB -0.823 41.051 42.059 -0.310 0.000 0.910 194 L HN 0.297 nan 8.230 nan 0.000 0.437 195 A N -1.071 121.557 122.820 -0.320 0.000 1.969 195 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 195 A C 2.438 179.828 177.584 -0.323 0.000 1.169 195 A CA 1.540 53.322 52.037 -0.425 0.000 0.635 195 A CB -0.441 18.493 19.000 -0.110 0.000 0.810 195 A HN 0.342 nan 8.150 nan 0.000 0.445 196 R N -1.124 119.266 120.500 -0.183 0.000 2.092 196 R HA -0.019 4.320 4.340 -0.000 0.000 0.231 196 R C 1.967 178.180 176.300 -0.145 0.000 1.119 196 R CA 1.178 57.217 56.100 -0.102 0.000 0.970 196 R CB -0.423 29.875 30.300 -0.003 0.000 0.864 196 R HN 0.481 nan 8.270 nan 0.000 0.440 197 L N -0.117 120.971 121.223 -0.226 0.000 2.093 197 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 197 L C 1.681 178.417 176.870 -0.224 0.000 1.085 197 L CA 1.676 56.377 54.840 -0.232 0.000 0.755 197 L CB -0.214 41.660 42.059 -0.309 0.000 0.904 197 L HN 0.188 nan 8.230 nan 0.000 0.435 198 M N -0.758 118.645 119.600 -0.328 0.000 2.086 198 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 198 M C 2.136 178.345 176.300 -0.151 0.000 1.067 198 M CA 1.429 56.533 55.300 -0.328 0.000 1.116 198 M CB -1.304 30.835 32.600 -0.769 0.000 1.348 198 M HN 0.254 nan 8.290 nan 0.000 0.407 199 E N 0.136 120.265 120.200 -0.119 0.000 2.110 199 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 199 E C 1.989 178.574 176.600 -0.025 0.000 0.988 199 E CA 1.072 57.464 56.400 -0.014 0.000 0.804 199 E CB -0.433 29.273 29.700 0.010 0.000 0.745 199 E HN 0.614 nan 8.360 nan 0.000 0.458 200 Q N 0.317 120.083 119.800 -0.055 0.000 2.124 200 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 200 Q C 1.390 177.365 176.000 -0.042 0.000 0.977 200 Q CA 0.991 56.766 55.803 -0.046 0.000 0.850 200 Q CB 0.258 28.959 28.738 -0.063 0.000 0.901 200 Q HN 0.118 nan 8.270 nan 0.000 0.429 201 E N -1.142 119.025 120.200 -0.055 0.000 2.489 201 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 201 E C 0.662 177.254 176.600 -0.014 0.000 1.057 201 E CA 0.681 57.057 56.400 -0.040 0.000 0.866 201 E CB 0.639 30.305 29.700 -0.056 0.000 0.916 201 E HN 0.525 nan 8.360 nan 0.000 0.500 202 G N 1.857 110.655 108.800 -0.003 0.000 2.147 202 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 202 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 202 G C 0.191 175.118 174.900 0.044 0.000 1.005 202 G CA 0.088 45.200 45.100 0.020 0.000 0.713 202 G HN 0.262 nan 8.290 nan 0.000 0.515 203 I N 0.484 121.087 120.570 0.056 0.000 2.330 203 I HA 0.558 4.727 4.170 -0.000 0.000 0.289 203 I C 1.078 177.329 176.117 0.223 0.000 1.001 203 I CA -0.028 61.341 61.300 0.116 0.000 1.193 203 I CB 1.696 39.755 38.000 0.097 0.000 1.345 203 I HN 0.144 nan 8.210 nan 0.000 0.461 204 A N 6.411 129.352 122.820 0.203 0.000 2.430 204 A HA 0.344 4.664 4.320 -0.000 0.000 0.243 204 A C 0.767 178.436 177.584 0.141 0.000 1.254 204 A CA -0.123 52.032 52.037 0.196 0.000 0.914 204 A CB 0.077 19.142 19.000 0.108 0.000 0.998 204 A HN 0.682 nan 8.150 nan 0.000 0.515 205 R N 0.428 121.060 120.500 0.220 0.000 2.415 205 R HA 0.509 4.849 4.340 -0.000 0.000 0.292 205 R C -1.548 174.991 176.300 0.399 0.000 1.295 205 R CA -0.328 55.929 56.100 0.261 0.000 1.137 205 R CB 0.672 31.110 30.300 0.231 0.000 1.135 205 R HN 0.529 nan 8.270 nan 0.000 0.560 206 Y N -0.428 119.988 120.300 0.193 0.000 2.655 206 Y HA 0.721 5.271 4.550 -0.000 0.000 0.336 206 Y C -1.627 173.690 175.900 -0.972 0.000 1.154 206 Y CA -1.627 56.334 58.100 -0.231 0.000 1.055 206 Y CB 1.689 40.057 38.460 -0.153 0.000 1.295 206 Y HN 0.281 nan 8.280 nan 0.000 0.465 207 L N 3.226 123.962 121.223 -0.812 0.000 2.476 207 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 207 L C -1.504 175.226 176.870 -0.233 0.000 0.965 207 L CA -0.947 53.460 54.840 -0.721 0.000 0.845 207 L CB 1.784 43.175 42.059 -1.113 0.000 1.259 207 L HN 0.833 nan 8.230 nan 0.000 0.403 208 V N 1.582 121.456 119.914 -0.066 0.000 2.680 208 V HA 0.967 5.087 4.120 -0.000 0.000 0.309 208 V C -0.378 175.711 176.094 -0.009 0.000 1.052 208 V CA -0.257 62.023 62.300 -0.033 0.000 0.908 208 V CB 1.563 33.338 31.823 -0.080 0.000 1.001 208 V HN 0.819 nan 8.190 nan 0.000 0.431 209 S N 2.307 118.029 115.700 0.036 0.000 2.536 209 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 209 S C -1.269 173.394 174.600 0.106 0.000 1.134 209 S CA -0.651 57.581 58.200 0.052 0.000 0.897 209 S CB 1.825 65.049 63.200 0.040 0.000 1.094 209 S HN 1.309 nan 8.310 nan 0.000 0.473 210 V N 3.119 123.085 119.914 0.086 0.000 2.447 210 V HA 0.768 4.888 4.120 -0.000 0.000 0.292 210 V C 1.200 177.345 176.094 0.085 0.000 1.021 210 V CA 0.470 62.839 62.300 0.114 0.000 0.850 210 V CB 0.400 32.275 31.823 0.086 0.000 1.005 210 V HN 1.788 nan 8.190 nan 0.000 0.426 211 G N 5.004 113.852 108.800 0.080 0.000 2.591 211 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.298 211 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.298 211 G C 1.042 175.971 174.900 0.048 0.000 1.195 211 G CA 0.604 45.736 45.100 0.054 0.000 0.989 211 G HN 1.478 nan 8.290 nan 0.000 0.551 212 G N 0.793 109.623 108.800 0.050 0.000 2.712 212 G HA2 0.567 4.527 3.960 -0.000 0.000 0.212 212 G HA3 0.567 4.527 3.960 -0.000 0.000 0.212 212 G C 0.783 175.718 174.900 0.057 0.000 1.142 212 G CA 1.560 46.692 45.100 0.052 0.000 0.789 212 G HN 1.817 nan 8.290 nan 0.000 0.535 213 A N -0.130 122.726 122.820 0.059 0.000 2.327 213 A HA 0.788 5.108 4.320 -0.000 0.000 0.283 213 A C -0.888 176.722 177.584 0.045 0.000 1.127 213 A CA -0.343 51.729 52.037 0.058 0.000 0.810 213 A CB 1.048 20.087 19.000 0.065 0.000 1.066 213 A HN 0.447 nan 8.150 nan 0.000 0.492 214 L N 1.200 122.444 121.223 0.035 0.000 2.506 214 L HA 0.700 5.040 4.340 -0.000 0.000 0.257 214 L C -0.519 176.359 176.870 0.014 0.000 0.964 214 L CA -0.099 54.752 54.840 0.019 0.000 0.836 214 L CB 2.240 44.307 42.059 0.013 0.000 1.384 214 L HN 0.792 nan 8.230 nan 0.000 0.410 215 S N 1.175 116.881 115.700 0.009 0.000 2.556 215 S HA 0.900 5.370 4.470 -0.000 0.000 0.271 215 S C -1.352 173.247 174.600 -0.001 0.000 1.135 215 S CA 0.048 58.264 58.200 0.027 0.000 0.858 215 S CB 1.823 65.063 63.200 0.066 0.000 1.114 215 S HN 0.883 nan 8.310 nan 0.000 0.468 216 S N 2.972 118.638 115.700 -0.057 0.000 2.638 216 S HA 0.849 5.319 4.470 -0.000 0.000 0.274 216 S C -1.126 173.250 174.600 -0.374 0.000 1.157 216 S CA -0.906 57.123 58.200 -0.284 0.000 0.826 216 S CB 1.995 65.041 63.200 -0.256 0.000 1.139 216 S HN 0.903 nan 8.310 nan 0.000 0.474 217 R N -0.092 120.043 120.500 -0.608 0.000 2.604 217 R HA 0.551 4.891 4.340 -0.000 0.000 0.261 217 R C 0.191 176.461 176.300 -0.050 0.000 1.080 217 R CA 0.530 56.375 56.100 -0.426 0.000 0.917 217 R CB 1.177 30.973 30.300 -0.839 0.000 1.252 217 R HN 1.977 nan 8.270 nan 0.000 0.456 218 G N 2.733 111.564 108.800 0.052 0.000 2.593 218 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.237 218 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.237 218 G C -0.814 174.098 174.900 0.019 0.000 1.312 218 G CA -0.155 44.990 45.100 0.075 0.000 0.896 218 G HN 0.421 nan 8.290 nan 0.000 0.574 219 M N 0.766 120.303 119.600 -0.105 0.000 2.537 219 M HA 0.411 4.891 4.480 -0.000 0.000 0.324 219 M C 0.653 176.571 176.300 -0.637 0.000 1.187 219 M CA -1.214 53.889 55.300 -0.327 0.000 0.993 219 M CB 1.173 33.658 32.600 -0.192 0.000 1.666 219 M HN 0.636 nan 8.290 nan 0.000 0.461 220 N N 0.672 118.876 118.700 -0.826 0.000 2.231 220 N HA 0.120 4.860 4.740 -0.000 0.000 0.223 220 N C 0.895 176.151 175.510 -0.423 0.000 1.329 220 N CA 0.272 52.808 53.050 -0.856 0.000 0.889 220 N CB 0.421 38.559 38.487 -0.581 0.000 1.125 220 N HN 0.766 nan 8.380 nan 0.000 0.447 221 A N 0.534 123.172 122.820 -0.303 0.000 2.125 221 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 221 A C 1.499 179.007 177.584 -0.128 0.000 1.156 221 A CA 1.416 53.368 52.037 -0.142 0.000 0.671 221 A CB -0.219 18.737 19.000 -0.074 0.000 0.794 221 A HN 0.651 nan 8.150 nan 0.000 0.459 222 Q N -1.493 118.208 119.800 -0.165 0.000 2.319 222 Q HA 0.356 4.695 4.340 -0.000 0.000 0.202 222 Q C 0.919 176.839 176.000 -0.134 0.000 0.896 222 Q CA 0.651 56.378 55.803 -0.127 0.000 0.942 222 Q CB 0.351 29.020 28.738 -0.115 0.000 1.083 222 Q HN 0.826 nan 8.270 nan 0.000 0.510 223 G N 1.170 109.869 108.800 -0.169 0.000 2.182 223 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 223 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 223 G C -0.349 174.457 174.900 -0.156 0.000 1.042 223 G CA 0.403 45.414 45.100 -0.147 0.000 0.775 223 G HN 0.383 nan 8.290 nan 0.000 0.501 224 Q N -1.502 118.168 119.800 -0.217 0.000 2.421 224 Q HA 0.684 5.024 4.340 -0.000 0.000 0.280 224 Q C -3.208 172.635 176.000 -0.262 0.000 1.085 224 Q CA -2.600 53.089 55.803 -0.191 0.000 0.807 224 Q CB 2.424 31.074 28.738 -0.146 0.000 1.405 224 Q HN 0.091 nan 8.270 nan 0.000 0.419 225 P HA -0.094 nan 4.420 nan 0.000 0.264 225 P C -1.007 176.225 177.300 -0.113 0.000 1.183 225 P CA 0.223 63.249 63.100 -0.123 0.000 0.763 225 P CB 0.232 31.913 31.700 -0.031 0.000 0.807 226 W N 3.492 124.766 121.300 -0.043 0.000 2.343 226 W HA 0.001 4.661 4.660 -0.000 0.000 0.337 226 W C 1.037 177.537 176.519 -0.032 0.000 1.320 226 W CA 0.094 57.418 57.345 -0.035 0.000 1.290 226 W CB -0.108 29.328 29.460 -0.040 0.000 1.206 226 W HN 0.068 nan 8.180 nan 0.000 0.565 227 R N 3.456 124.072 120.500 0.194 0.000 2.233 227 R HA 0.290 4.629 4.340 -0.000 0.000 0.334 227 R C -0.943 175.415 176.300 0.096 0.000 1.037 227 R CA -0.762 55.394 56.100 0.094 0.000 0.920 227 R CB 0.324 30.648 30.300 0.041 0.000 1.137 227 R HN 0.217 nan 8.270 nan 0.000 0.492 228 V N 2.636 122.586 119.914 0.061 0.000 2.383 228 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 228 V C 0.536 176.633 176.094 0.004 0.000 1.036 228 V CA -0.834 61.486 62.300 0.034 0.000 0.889 228 V CB 1.370 33.201 31.823 0.013 0.000 0.985 228 V HN 0.738 nan 8.190 nan 0.000 0.459 229 A N 6.612 129.436 122.820 0.006 0.000 2.292 229 A HA 0.852 5.172 4.320 -0.000 0.000 0.319 229 A C -0.588 176.983 177.584 -0.021 0.000 1.206 229 A CA -0.451 51.578 52.037 -0.014 0.000 0.835 229 A CB 0.353 19.350 19.000 -0.006 0.000 1.164 229 A HN 0.790 nan 8.150 nan 0.000 0.505 230 I N 2.409 122.942 120.570 -0.063 0.000 2.389 230 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 230 I C -0.072 175.969 176.117 -0.127 0.000 0.999 230 I CA -0.568 60.681 61.300 -0.086 0.000 1.129 230 I CB 1.810 39.722 38.000 -0.147 0.000 1.288 230 I HN 0.566 nan 8.210 nan 0.000 0.444 231 Q N 6.147 125.924 119.800 -0.039 0.000 2.255 231 Q HA 0.176 4.516 4.340 -0.000 0.000 0.280 231 Q C -0.580 175.366 176.000 -0.090 0.000 1.068 231 Q CA 0.511 56.296 55.803 -0.030 0.000 0.911 231 Q CB 0.914 29.697 28.738 0.074 0.000 1.157 231 Q HN 0.505 nan 8.270 nan 0.000 0.380 232 K N 3.741 124.050 120.400 -0.153 0.000 2.156 232 K HA 0.453 4.772 4.320 -0.000 0.000 0.250 232 K C -2.348 173.992 176.600 -0.433 0.000 0.955 232 K CA -1.968 54.209 56.287 -0.183 0.000 0.855 232 K CB 0.880 33.322 32.500 -0.097 0.000 1.101 232 K HN 0.269 nan 8.250 nan 0.000 0.434 233 P HA -0.057 nan 4.420 nan 0.000 0.264 233 P C -0.826 176.347 177.300 -0.213 0.000 1.183 233 P CA 0.317 62.991 63.100 -0.710 0.000 0.763 233 P CB 0.333 31.813 31.700 -0.367 0.000 0.807 234 T N 3.284 117.789 114.554 -0.081 0.000 2.832 234 T HA 0.188 4.537 4.350 -0.000 0.000 0.296 234 T C -0.063 174.662 174.700 0.043 0.000 0.968 234 T CA -0.334 61.743 62.100 -0.038 0.000 1.107 234 T CB 0.025 68.821 68.868 -0.120 0.000 0.916 234 T HN 0.438 nan 8.240 nan 0.000 0.517 235 D N 4.049 124.472 120.400 0.039 0.000 2.392 235 D HA 0.345 4.985 4.640 -0.000 0.000 0.228 235 D C 0.825 177.163 176.300 0.065 0.000 1.074 235 D CA -0.726 53.313 54.000 0.064 0.000 0.838 235 D CB 1.066 41.895 40.800 0.047 0.000 1.067 235 D HN 0.550 nan 8.370 nan 0.000 0.511 236 R N 2.328 122.882 120.500 0.091 0.000 3.951 236 R HA -0.323 4.017 4.340 -0.000 0.000 0.335 236 R C 0.931 177.283 176.300 0.086 0.000 0.258 236 R CA 2.383 58.536 56.100 0.089 0.000 1.115 236 R CB -1.001 29.337 30.300 0.064 0.000 0.967 236 R HN 0.593 nan 8.270 nan 0.000 0.574 237 E N 0.520 120.756 120.200 0.061 0.000 2.389 237 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 237 E C -0.311 176.311 176.600 0.036 0.000 0.978 237 E CA -0.159 56.273 56.400 0.053 0.000 0.912 237 E CB 0.187 29.913 29.700 0.044 0.000 0.907 237 E HN 0.246 nan 8.360 nan 0.000 0.494 238 N N 1.861 120.577 118.700 0.027 0.000 2.415 238 N HA 0.184 4.924 4.740 -0.000 0.000 0.250 238 N C -0.883 174.628 175.510 0.001 0.000 1.127 238 N CA 0.058 53.116 53.050 0.013 0.000 0.945 238 N CB 1.190 39.684 38.487 0.011 0.000 1.196 238 N HN 0.053 nan 8.380 nan 0.000 0.499 239 A N 2.586 125.403 122.820 -0.004 0.000 2.347 239 A HA 0.401 4.721 4.320 -0.000 0.000 0.287 239 A C 0.195 177.766 177.584 -0.022 0.000 1.199 239 A CA -0.395 51.631 52.037 -0.018 0.000 0.851 239 A CB 0.190 19.182 19.000 -0.013 0.000 1.118 239 A HN 0.377 nan 8.150 nan 0.000 0.525 240 V N 3.899 123.792 119.914 -0.036 0.000 2.667 240 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 240 V C -0.019 176.039 176.094 -0.061 0.000 1.048 240 V CA -0.510 61.765 62.300 -0.042 0.000 0.928 240 V CB 1.602 33.402 31.823 -0.039 0.000 1.004 240 V HN 1.068 nan 8.190 nan 0.000 0.444 241 Q N 2.715 122.478 119.800 -0.062 0.000 2.416 241 Q HA 0.860 5.200 4.340 -0.000 0.000 0.281 241 Q C -1.078 174.863 176.000 -0.098 0.000 1.067 241 Q CA -0.966 54.785 55.803 -0.087 0.000 0.809 241 Q CB 2.501 31.201 28.738 -0.062 0.000 1.418 241 Q HN 0.791 nan 8.270 nan 0.000 0.411 242 A N 2.725 125.454 122.820 -0.151 0.000 2.309 242 A HA 0.602 4.921 4.320 -0.000 0.000 0.298 242 A C -0.407 177.118 177.584 -0.098 0.000 1.165 242 A CA -0.684 51.271 52.037 -0.137 0.000 0.821 242 A CB 0.420 19.293 19.000 -0.212 0.000 1.102 242 A HN 0.604 nan 8.150 nan 0.000 0.500 243 I N 3.494 124.022 120.570 -0.070 0.000 2.377 243 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 243 I C 0.114 176.193 176.117 -0.064 0.000 0.987 243 I CA -0.476 60.792 61.300 -0.054 0.000 1.185 243 I CB 0.857 38.835 38.000 -0.038 0.000 1.341 243 I HN 0.483 nan 8.210 nan 0.000 0.455 244 V N 1.705 121.579 119.914 -0.067 0.000 2.864 244 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 244 V C -0.740 175.333 176.094 -0.036 0.000 1.073 244 V CA -0.742 61.504 62.300 -0.091 0.000 0.956 244 V CB 2.562 34.260 31.823 -0.209 0.000 1.023 244 V HN 0.684 nan 8.190 nan 0.000 0.435 245 D N 2.651 123.050 120.400 -0.002 0.000 2.373 245 D HA 0.499 5.139 4.640 -0.000 0.000 0.227 245 D C 0.119 176.474 176.300 0.093 0.000 1.091 245 D CA -0.520 53.508 54.000 0.047 0.000 0.840 245 D CB 1.392 42.216 40.800 0.040 0.000 1.060 245 D HN 0.723 nan 8.370 nan 0.000 0.502 246 I N 0.278 120.878 120.570 0.050 0.000 3.762 246 I HA 0.397 4.567 4.170 -0.000 0.000 0.333 246 I C -0.084 176.122 176.117 0.149 0.000 1.566 246 I CA -0.898 60.412 61.300 0.016 0.000 1.129 246 I CB -0.475 37.439 38.000 -0.142 0.000 1.218 246 I HN -0.036 nan 8.210 nan 0.000 0.456 247 N N 3.009 121.809 118.700 0.168 0.000 2.411 247 N HA 0.247 4.987 4.740 -0.000 0.000 0.261 247 N C 1.436 177.058 175.510 0.187 0.000 1.248 247 N CA 1.445 54.575 53.050 0.134 0.000 0.885 247 N CB 0.813 39.366 38.487 0.109 0.000 1.062 247 N HN 0.674 nan 8.380 nan 0.000 0.471 248 G N 0.929 109.766 108.800 0.061 0.000 2.179 248 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 248 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 248 G C -0.113 174.654 174.900 -0.221 0.000 0.977 248 G CA 0.379 45.447 45.100 -0.052 0.000 0.641 248 G HN 0.733 nan 8.290 nan 0.000 0.533 249 H N -0.725 118.355 119.070 0.017 0.000 2.869 249 H HA 0.691 5.247 4.556 -0.000 0.000 0.342 249 H C 0.650 175.957 175.328 -0.035 0.000 1.250 249 H CA 0.149 56.187 56.048 -0.016 0.000 1.217 249 H CB 1.527 31.238 29.762 -0.085 0.000 1.917 249 H HN 0.502 nan 8.280 nan 0.000 0.586 250 G N -0.078 108.778 108.800 0.094 0.000 2.448 250 G HA2 0.565 4.525 3.960 -0.000 0.000 0.324 250 G HA3 0.565 4.525 3.960 -0.000 0.000 0.324 250 G C -1.356 173.545 174.900 0.002 0.000 1.203 250 G CA -0.519 44.607 45.100 0.044 0.000 0.954 250 G HN 0.584 nan 8.290 nan 0.000 0.480 251 I N 0.570 121.142 120.570 0.003 0.000 2.582 251 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 251 I C -0.852 175.292 176.117 0.046 0.000 1.066 251 I CA -0.693 60.607 61.300 0.001 0.000 1.053 251 I CB 2.289 40.265 38.000 -0.040 0.000 1.241 251 I HN 0.553 nan 8.210 nan 0.000 0.421 252 S N 4.015 119.760 115.700 0.076 0.000 2.546 252 S HA 0.636 5.106 4.470 -0.000 0.000 0.272 252 S C -1.082 173.582 174.600 0.106 0.000 1.140 252 S CA -0.320 57.934 58.200 0.089 0.000 0.920 252 S CB 1.867 65.127 63.200 0.100 0.000 1.083 252 S HN 0.640 nan 8.310 nan 0.000 0.476 253 T N 2.878 117.489 114.554 0.096 0.000 2.807 253 T HA 0.568 4.918 4.350 -0.000 0.000 0.279 253 T C -0.672 174.079 174.700 0.086 0.000 0.993 253 T CA -0.473 61.689 62.100 0.102 0.000 0.970 253 T CB 1.516 70.445 68.868 0.102 0.000 0.950 253 T HN 0.475 nan 8.240 nan 0.000 0.441 254 S N 2.345 118.096 115.700 0.085 0.000 2.454 254 S HA 0.762 5.231 4.470 -0.000 0.000 0.306 254 S C 0.285 174.922 174.600 0.063 0.000 1.100 254 S CA 0.442 58.683 58.200 0.069 0.000 1.087 254 S CB 0.217 63.459 63.200 0.071 0.000 1.019 254 S HN 1.371 nan 8.310 nan 0.000 0.480 255 G N 2.412 111.243 108.800 0.052 0.000 2.730 255 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.686 255 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.686 255 G C -0.524 174.419 174.900 0.072 0.000 1.343 255 G CA -0.266 44.869 45.100 0.059 0.000 0.826 255 G HN 1.257 nan 8.290 nan 0.000 0.582 256 S N -0.276 115.475 115.700 0.085 0.000 2.707 256 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 256 S C 0.613 175.285 174.600 0.118 0.000 1.132 256 S CA 0.297 58.552 58.200 0.091 0.000 1.046 256 S CB 0.965 64.198 63.200 0.055 0.000 1.004 256 S HN 1.600 nan 8.310 nan 0.000 0.483 257 Y N 6.140 126.433 120.300 -0.013 0.000 2.263 257 Y HA 0.075 4.624 4.550 -0.000 0.000 0.292 257 Y C 2.051 177.942 175.900 -0.015 0.000 1.130 257 Y CA 1.437 59.477 58.100 -0.100 0.000 1.179 257 Y CB -0.032 38.294 38.460 -0.222 0.000 0.998 257 Y HN 0.669 nan 8.280 nan 0.000 0.532 258 R N 0.306 120.685 120.500 -0.202 0.000 2.091 258 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 258 R C 1.825 178.059 176.300 -0.109 0.000 1.136 258 R CA 1.442 57.409 56.100 -0.222 0.000 0.959 258 R CB -0.507 29.770 30.300 -0.038 0.000 0.856 258 R HN 0.415 nan 8.270 nan 0.000 0.437 259 N N 0.254 118.931 118.700 -0.038 0.000 2.166 259 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 259 N C 1.573 177.082 175.510 -0.003 0.000 1.019 259 N CA 1.104 54.146 53.050 -0.013 0.000 0.856 259 N CB -0.404 38.084 38.487 0.002 0.000 0.993 259 N HN 0.280 nan 8.380 nan 0.000 0.426 260 Y N -0.072 120.184 120.300 -0.073 0.000 2.181 260 Y HA -0.264 4.285 4.550 -0.000 0.000 0.288 260 Y C 2.390 178.301 175.900 0.020 0.000 1.146 260 Y CA 1.422 59.523 58.100 0.001 0.000 1.164 260 Y CB -0.319 38.183 38.460 0.070 0.000 0.982 260 Y HN 0.063 nan 8.280 nan 0.000 0.515 261 Y N 0.818 121.073 120.300 -0.076 0.000 2.181 261 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 261 Y C 2.432 178.304 175.900 -0.046 0.000 1.146 261 Y CA 2.200 60.243 58.100 -0.095 0.000 1.164 261 Y CB -0.385 37.782 38.460 -0.488 0.000 0.982 261 Y HN 0.276 nan 8.280 nan 0.000 0.515 262 E N -0.307 119.861 120.200 -0.053 0.000 2.051 262 E HA -0.120 4.229 4.350 -0.000 0.000 0.189 262 E C 1.915 178.441 176.600 -0.123 0.000 0.979 262 E CA 1.140 57.482 56.400 -0.098 0.000 0.803 262 E CB -0.235 29.451 29.700 -0.023 0.000 0.761 262 E HN 0.523 nan 8.360 nan 0.000 0.451 263 L N 0.525 121.680 121.223 -0.114 0.000 2.478 263 L HA 0.011 4.351 4.340 -0.000 0.000 0.223 263 L C 0.363 177.131 176.870 -0.170 0.000 1.140 263 L CA 0.352 55.114 54.840 -0.131 0.000 0.842 263 L CB -0.049 41.932 42.059 -0.131 0.000 0.953 263 L HN 0.209 nan 8.230 nan 0.000 0.452 264 D N 0.569 120.856 120.400 -0.188 0.000 2.718 264 D HA -0.059 4.581 4.640 -0.000 0.000 0.242 264 D C 0.099 176.220 176.300 -0.297 0.000 1.123 264 D CA 1.016 54.911 54.000 -0.176 0.000 0.690 264 D CB -0.869 39.858 40.800 -0.121 0.000 1.059 264 D HN 0.580 nan 8.370 nan 0.000 0.429 265 G N -0.392 108.002 108.800 -0.677 0.000 2.359 265 G HA2 0.388 4.348 3.960 -0.000 0.000 0.314 265 G HA3 0.388 4.348 3.960 -0.000 0.000 0.314 265 G C -1.263 173.146 174.900 -0.819 0.000 1.364 265 G CA -0.351 44.234 45.100 -0.859 0.000 0.978 265 G HN 0.505 nan 8.290 nan 0.000 0.615 266 K N -0.918 119.208 120.400 -0.457 0.000 2.395 266 K HA 0.797 5.117 4.320 -0.000 0.000 0.247 266 K C 0.461 177.023 176.600 -0.062 0.000 0.973 266 K CA -1.081 55.114 56.287 -0.153 0.000 0.828 266 K CB 2.265 34.825 32.500 0.100 0.000 1.272 266 K HN 0.953 nan 8.250 nan 0.000 0.439 267 R N 0.164 120.642 120.500 -0.035 0.000 2.707 267 R HA 0.210 4.549 4.340 -0.000 0.000 0.270 267 R C -0.430 175.878 176.300 0.012 0.000 1.083 267 R CA -0.875 55.220 56.100 -0.007 0.000 1.182 267 R CB 0.206 30.503 30.300 -0.006 0.000 1.084 267 R HN 0.291 nan 8.270 nan 0.000 0.528 268 V N 2.117 122.054 119.914 0.039 0.000 2.509 268 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 268 V C 0.777 176.866 176.094 -0.008 0.000 1.014 268 V CA 0.434 62.752 62.300 0.030 0.000 1.127 268 V CB 0.847 32.723 31.823 0.088 0.000 0.925 268 V HN 0.822 nan 8.190 nan 0.000 0.480 269 S N 3.475 119.130 115.700 -0.075 0.000 2.562 269 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 269 S C 0.914 175.298 174.600 -0.361 0.000 1.333 269 S CA -0.304 57.820 58.200 -0.128 0.000 1.052 269 S CB 0.174 63.314 63.200 -0.100 0.000 0.884 269 S HN 0.776 nan 8.310 nan 0.000 0.506 270 H N 2.084 120.755 119.070 -0.666 0.000 2.548 270 H HA 0.275 4.831 4.556 -0.000 0.000 0.265 270 H C 0.096 175.176 175.328 -0.414 0.000 0.969 270 H CA 0.146 55.565 56.048 -1.049 0.000 1.155 270 H CB 0.054 29.376 29.762 -0.734 0.000 1.394 270 H HN 0.245 nan 8.280 nan 0.000 0.570 271 V N 2.326 122.161 119.914 -0.132 0.000 2.432 271 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 271 V C 0.421 176.485 176.094 -0.050 0.000 1.046 271 V CA -0.216 62.060 62.300 -0.041 0.000 0.945 271 V CB 0.786 32.603 31.823 -0.009 0.000 0.992 271 V HN 0.172 nan 8.190 nan 0.000 0.471 272 I N 3.781 124.347 120.570 -0.006 0.000 2.377 272 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 272 I C -0.006 176.111 176.117 0.001 0.000 0.987 272 I CA -0.511 60.775 61.300 -0.023 0.000 1.185 272 I CB 1.710 39.723 38.000 0.021 0.000 1.341 272 I HN 0.514 nan 8.210 nan 0.000 0.455 273 D N 8.725 129.118 120.400 -0.013 0.000 2.338 273 D HA 0.159 4.798 4.640 -0.000 0.000 0.255 273 D C -1.787 174.532 176.300 0.031 0.000 1.237 273 D CA -2.125 51.887 54.000 0.019 0.000 0.883 273 D CB 1.430 42.242 40.800 0.020 0.000 1.087 273 D HN 0.175 nan 8.370 nan 0.000 0.485 274 P HA -0.076 nan 4.420 nan 0.000 0.230 274 P C 0.982 178.310 177.300 0.046 0.000 1.158 274 P CA 0.769 63.896 63.100 0.046 0.000 0.769 274 P CB 0.365 32.089 31.700 0.039 0.000 0.807 275 Q N -0.662 119.163 119.800 0.041 0.000 2.204 275 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 275 Q C 1.775 177.801 176.000 0.043 0.000 0.946 275 Q CA 1.713 57.540 55.803 0.039 0.000 0.859 275 Q CB -0.198 28.561 28.738 0.036 0.000 0.946 275 Q HN 0.250 nan 8.270 nan 0.000 0.474 276 T N -4.885 109.696 114.554 0.045 0.000 3.014 276 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 276 T C 1.315 176.062 174.700 0.079 0.000 1.060 276 T CA 0.400 62.530 62.100 0.051 0.000 1.040 276 T CB 0.515 69.403 68.868 0.035 0.000 0.971 276 T HN 0.377 nan 8.240 nan 0.000 0.497 277 G N 1.658 110.509 108.800 0.085 0.000 2.179 277 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 277 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 277 G C 0.038 175.066 174.900 0.213 0.000 1.010 277 G CA 0.167 45.355 45.100 0.147 0.000 0.736 277 G HN 0.704 nan 8.290 nan 0.000 0.513 278 R N -0.328 120.200 120.500 0.047 0.000 2.807 278 R HA 0.500 4.839 4.340 -0.000 0.000 0.276 278 R C -2.695 173.418 176.300 -0.312 0.000 0.979 278 R CA -2.265 53.753 56.100 -0.136 0.000 0.928 278 R CB 1.737 32.017 30.300 -0.033 0.000 1.191 278 R HN -0.025 nan 8.270 nan 0.000 0.471 279 P HA -0.016 nan 4.420 nan 0.000 0.266 279 P C -0.410 176.742 177.300 -0.248 0.000 1.195 279 P CA 0.117 62.998 63.100 -0.364 0.000 0.768 279 P CB 0.262 31.722 31.700 -0.400 0.000 0.838 280 I N -0.778 119.673 120.570 -0.199 0.000 2.556 280 I HA 0.230 4.399 4.170 -0.000 0.000 0.284 280 I C 0.274 176.202 176.117 -0.315 0.000 1.114 280 I CA 0.306 61.442 61.300 -0.274 0.000 1.418 280 I CB 0.405 38.319 38.000 -0.144 0.000 1.394 280 I HN 0.132 nan 8.210 nan 0.000 0.552 281 E N 6.182 126.096 120.200 -0.477 0.000 2.751 281 E HA 0.325 4.675 4.350 -0.000 0.000 0.219 281 E C -1.012 175.395 176.600 -0.320 0.000 1.060 281 E CA -0.408 55.818 56.400 -0.290 0.000 0.893 281 E CB 0.315 29.913 29.700 -0.169 0.000 1.300 281 E HN 0.621 nan 8.360 nan 0.000 0.433 282 H N 0.374 119.449 119.070 0.008 0.000 2.670 282 H HA 0.333 4.889 4.556 -0.000 0.000 0.361 282 H C 0.912 176.248 175.328 0.012 0.000 1.169 282 H CA -0.783 55.267 56.048 0.003 0.000 1.198 282 H CB 1.243 31.001 29.762 -0.007 0.000 1.700 282 H HN 0.162 nan 8.280 nan 0.000 0.542 283 N N 0.862 119.646 118.700 0.140 0.000 2.461 283 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 283 N C 0.357 175.884 175.510 0.028 0.000 1.134 283 N CA 0.060 53.146 53.050 0.060 0.000 0.878 283 N CB 0.468 38.969 38.487 0.024 0.000 0.972 283 N HN 0.286 nan 8.380 nan 0.000 0.456 284 L N 1.724 122.974 121.223 0.046 0.000 2.456 284 L HA 0.043 4.383 4.340 -0.000 0.000 0.277 284 L C 1.111 177.995 176.870 0.022 0.000 1.124 284 L CA 0.250 55.094 54.840 0.006 0.000 0.880 284 L CB 0.713 42.763 42.059 -0.016 0.000 1.192 284 L HN -0.212 nan 8.230 nan 0.000 0.463 285 V N 2.944 122.850 119.914 -0.014 0.000 2.426 285 V HA 0.128 4.248 4.120 -0.000 0.000 0.242 285 V C 0.975 177.081 176.094 0.020 0.000 1.036 285 V CA 1.136 63.428 62.300 -0.014 0.000 1.044 285 V CB 0.031 31.798 31.823 -0.094 0.000 0.688 285 V HN 0.811 nan 8.190 nan 0.000 0.462 286 S N -1.353 114.339 115.700 -0.014 0.000 2.541 286 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 286 S C -1.462 173.117 174.600 -0.035 0.000 1.133 286 S CA -0.429 57.773 58.200 0.004 0.000 0.876 286 S CB 2.083 65.303 63.200 0.033 0.000 1.105 286 S HN -0.043 nan 8.310 nan 0.000 0.470 287 V N 3.148 123.072 119.914 0.016 0.000 2.623 287 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 287 V C -0.616 175.531 176.094 0.089 0.000 1.054 287 V CA -0.549 61.765 62.300 0.022 0.000 0.882 287 V CB 2.072 33.925 31.823 0.050 0.000 1.002 287 V HN 0.926 nan 8.190 nan 0.000 0.424 288 T N 4.277 118.902 114.554 0.120 0.000 2.792 288 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 288 T C -0.515 174.305 174.700 0.199 0.000 0.990 288 T CA -0.418 61.794 62.100 0.188 0.000 0.960 288 T CB 1.644 70.681 68.868 0.281 0.000 0.939 288 T HN 0.347 nan 8.240 nan 0.000 0.439 289 V N 4.723 124.750 119.914 0.189 0.000 2.495 289 V HA 0.537 4.656 4.120 -0.000 0.000 0.298 289 V C -0.269 175.886 176.094 0.103 0.000 1.031 289 V CA -0.896 61.505 62.300 0.168 0.000 0.871 289 V CB 1.747 33.663 31.823 0.156 0.000 0.988 289 V HN 0.803 nan 8.190 nan 0.000 0.432 290 I N 3.960 124.543 120.570 0.022 0.000 2.354 290 I HA 0.801 4.971 4.170 -0.000 0.000 0.292 290 I C 0.288 176.313 176.117 -0.153 0.000 0.989 290 I CA -0.141 61.026 61.300 -0.221 0.000 1.188 290 I CB 1.627 39.183 38.000 -0.740 0.000 1.342 290 I HN 0.756 nan 8.210 nan 0.000 0.457 291 A N 7.179 129.963 122.820 -0.061 0.000 2.569 291 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 291 A C -2.379 175.286 177.584 0.136 0.000 1.136 291 A CA -1.422 50.638 52.037 0.038 0.000 0.710 291 A CB 1.228 20.264 19.000 0.061 0.000 1.303 291 A HN 0.442 nan 8.150 nan 0.000 0.413 292 P HA -0.074 nan 4.420 nan 0.000 0.216 292 P C 0.733 178.055 177.300 0.037 0.000 1.150 292 P CA 2.298 65.443 63.100 0.075 0.000 0.843 292 P CB 0.008 31.744 31.700 0.060 0.000 0.787 293 T N -5.866 108.733 114.554 0.074 0.000 2.930 293 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 293 T C 1.011 175.764 174.700 0.088 0.000 1.052 293 T CA -0.384 61.759 62.100 0.073 0.000 1.017 293 T CB 1.909 70.828 68.868 0.085 0.000 1.137 293 T HN -0.083 nan 8.240 nan 0.000 0.511 294 A N 0.847 123.713 122.820 0.077 0.000 1.968 294 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 294 A C 2.132 179.781 177.584 0.108 0.000 1.169 294 A CA 0.988 53.074 52.037 0.081 0.000 0.638 294 A CB -0.972 18.063 19.000 0.058 0.000 0.812 294 A HN 0.902 nan 8.150 nan 0.000 0.446 295 L N -0.390 120.907 121.223 0.122 0.000 2.012 295 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 295 L C 2.433 179.395 176.870 0.153 0.000 1.073 295 L CA 2.128 57.053 54.840 0.142 0.000 0.748 295 L CB -0.313 41.842 42.059 0.160 0.000 0.891 295 L HN 0.487 nan 8.230 nan 0.000 0.431 296 E N -0.335 119.973 120.200 0.179 0.000 2.077 296 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 296 E C 2.189 178.994 176.600 0.341 0.000 0.989 296 E CA 1.110 57.676 56.400 0.277 0.000 0.800 296 E CB -0.234 29.635 29.700 0.282 0.000 0.746 296 E HN 0.667 nan 8.360 nan 0.000 0.452 297 A N 1.406 124.361 122.820 0.224 0.000 1.902 297 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 297 A C 1.923 179.627 177.584 0.200 0.000 1.181 297 A CA 1.904 54.060 52.037 0.199 0.000 0.623 297 A CB -0.461 18.610 19.000 0.118 0.000 0.818 297 A HN 0.173 nan 8.150 nan 0.000 0.443 298 D N -0.649 119.848 120.400 0.160 0.000 2.117 298 D HA -0.042 4.598 4.640 -0.000 0.000 0.198 298 D C 2.024 178.398 176.300 0.123 0.000 0.982 298 D CA 1.580 55.658 54.000 0.130 0.000 0.828 298 D CB -0.472 40.395 40.800 0.113 0.000 0.967 298 D HN 0.315 nan 8.370 nan 0.000 0.464 299 G N -1.080 107.793 108.800 0.121 0.000 2.403 299 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 299 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 299 G C 1.512 176.409 174.900 -0.005 0.000 1.154 299 G CA 0.274 45.394 45.100 0.033 0.000 0.784 299 G HN 0.294 nan 8.290 nan 0.000 0.538 300 W N 1.847 123.182 121.300 0.059 0.000 2.409 300 W HA 0.050 4.710 4.660 -0.000 0.000 0.299 300 W C 2.558 179.110 176.519 0.055 0.000 1.203 300 W CA 1.173 58.552 57.345 0.058 0.000 1.298 300 W CB 0.057 29.556 29.460 0.065 0.000 1.127 300 W HN 0.383 nan 8.180 nan 0.000 0.528 301 D N -1.617 118.953 120.400 0.284 0.000 2.178 301 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 301 D C 1.690 178.066 176.300 0.127 0.000 0.980 301 D CA 1.968 56.083 54.000 0.192 0.000 0.842 301 D CB -1.224 39.668 40.800 0.154 0.000 0.948 301 D HN -0.030 nan 8.370 nan 0.000 0.472 302 T N -0.292 114.318 114.554 0.094 0.000 2.737 302 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 302 T C 2.070 176.793 174.700 0.039 0.000 1.038 302 T CA 1.604 63.738 62.100 0.057 0.000 1.144 302 T CB -0.886 68.006 68.868 0.039 0.000 0.866 302 T HN 0.432 nan 8.240 nan 0.000 0.434 303 G N 1.516 110.318 108.800 0.003 0.000 2.469 303 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.219 303 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.219 303 G C 1.472 176.394 174.900 0.038 0.000 1.150 303 G CA 0.672 45.748 45.100 -0.040 0.000 0.763 303 G HN 0.451 nan 8.290 nan 0.000 0.561 304 L N -0.165 121.131 121.223 0.121 0.000 2.109 304 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 304 L C 3.075 179.973 176.870 0.046 0.000 1.086 304 L CA 0.459 55.371 54.840 0.121 0.000 0.760 304 L CB -0.331 41.838 42.059 0.183 0.000 0.910 304 L HN 0.138 nan 8.230 nan 0.000 0.437 305 M N -0.554 119.081 119.600 0.059 0.000 2.117 305 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 305 M C 2.403 178.756 176.300 0.088 0.000 1.065 305 M CA 1.475 56.811 55.300 0.060 0.000 1.114 305 M CB -0.791 31.852 32.600 0.071 0.000 1.361 305 M HN 0.107 nan 8.290 nan 0.000 0.408 306 V N 0.538 120.498 119.914 0.078 0.000 2.343 306 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 306 V C 2.487 178.622 176.094 0.067 0.000 1.051 306 V CA 1.388 63.754 62.300 0.110 0.000 1.036 306 V CB -0.668 31.191 31.823 0.060 0.000 0.654 306 V HN 0.406 nan 8.190 nan 0.000 0.451 307 L N -0.301 120.907 121.223 -0.026 0.000 2.093 307 L HA 0.202 4.542 4.340 -0.000 0.000 0.208 307 L C 1.273 177.974 176.870 -0.281 0.000 1.085 307 L CA 1.071 55.859 54.840 -0.087 0.000 0.755 307 L CB -0.801 41.237 42.059 -0.035 0.000 0.904 307 L HN 0.597 nan 8.230 nan 0.000 0.435 308 G N -1.232 107.327 108.800 -0.402 0.000 2.707 308 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 308 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 308 G C 0.372 175.099 174.900 -0.289 0.000 1.315 308 G CA -0.317 44.436 45.100 -0.579 0.000 0.832 308 G HN 0.026 nan 8.290 nan 0.000 0.573 309 T N 0.649 115.057 114.554 -0.243 0.000 2.597 309 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 309 T C 2.428 176.984 174.700 -0.239 0.000 1.053 309 T CA 2.276 64.250 62.100 -0.210 0.000 1.165 309 T CB -0.290 68.471 68.868 -0.178 0.000 0.863 309 T HN 0.598 nan 8.240 nan 0.000 0.427 310 Q N 0.878 120.556 119.800 -0.204 0.000 2.016 310 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 310 Q C 2.401 178.302 176.000 -0.164 0.000 0.978 310 Q CA 1.408 57.098 55.803 -0.188 0.000 0.833 310 Q CB -0.435 28.222 28.738 -0.135 0.000 0.895 310 Q HN 0.483 nan 8.270 nan 0.000 0.427 311 K N 0.278 120.599 120.400 -0.133 0.000 2.097 311 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 311 K C 2.029 178.589 176.600 -0.068 0.000 1.049 311 K CA 1.048 57.283 56.287 -0.087 0.000 0.933 311 K CB -0.063 32.392 32.500 -0.074 0.000 0.717 311 K HN 0.176 nan 8.250 nan 0.000 0.442 312 A N 0.880 123.646 122.820 -0.091 0.000 1.877 312 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 312 A C 1.978 179.519 177.584 -0.072 0.000 1.186 312 A CA 1.441 53.455 52.037 -0.039 0.000 0.620 312 A CB -0.515 18.457 19.000 -0.047 0.000 0.822 312 A HN 0.384 nan 8.150 nan 0.000 0.443 313 Q N -0.995 118.669 119.800 -0.226 0.000 2.170 313 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 313 Q C 2.089 177.976 176.000 -0.189 0.000 0.976 313 Q CA 1.522 57.087 55.803 -0.397 0.000 0.858 313 Q CB -0.105 28.183 28.738 -0.749 0.000 0.907 313 Q HN 0.855 nan 8.270 nan 0.000 0.433 314 E N -0.044 120.083 120.200 -0.121 0.000 2.072 314 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 314 E C 1.932 178.537 176.600 0.008 0.000 0.985 314 E CA 0.982 57.352 56.400 -0.049 0.000 0.801 314 E CB 0.245 29.919 29.700 -0.044 0.000 0.750 314 E HN 0.125 nan 8.360 nan 0.000 0.452 315 V N 0.564 120.498 119.914 0.034 0.000 2.307 315 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 315 V C 2.424 178.560 176.094 0.069 0.000 1.045 315 V CA 1.333 63.687 62.300 0.089 0.000 1.024 315 V CB -0.243 31.687 31.823 0.177 0.000 0.651 315 V HN 0.203 nan 8.190 nan 0.000 0.449 316 V N -0.067 119.888 119.914 0.068 0.000 2.392 316 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 316 V C 2.567 178.728 176.094 0.111 0.000 1.059 316 V CA 2.066 64.417 62.300 0.085 0.000 1.051 316 V CB -0.795 31.159 31.823 0.218 0.000 0.658 316 V HN 0.484 nan 8.190 nan 0.000 0.455 317 R N -0.606 119.966 120.500 0.120 0.000 2.119 317 R HA -0.021 4.319 4.340 -0.000 0.000 0.222 317 R C 2.463 178.803 176.300 0.067 0.000 1.088 317 R CA 0.910 57.079 56.100 0.115 0.000 0.984 317 R CB -0.212 30.154 30.300 0.110 0.000 0.884 317 R HN 0.361 nan 8.270 nan 0.000 0.447 318 R N 0.415 120.946 120.500 0.052 0.000 2.275 318 R HA -0.056 4.284 4.340 -0.000 0.000 0.199 318 R C 1.253 177.576 176.300 0.038 0.000 0.989 318 R CA 0.774 56.901 56.100 0.044 0.000 1.016 318 R CB 0.343 30.671 30.300 0.045 0.000 0.918 318 R HN 0.036 nan 8.270 nan 0.000 0.473 319 E N -0.860 119.353 120.200 0.023 0.000 2.166 319 E HA 0.104 4.453 4.350 -0.000 0.000 0.192 319 E C 0.004 176.595 176.600 -0.016 0.000 0.967 319 E CA 0.688 57.087 56.400 -0.001 0.000 0.840 319 E CB 0.638 30.299 29.700 -0.064 0.000 0.795 319 E HN 0.283 nan 8.360 nan 0.000 0.470 320 G N 0.598 109.387 108.800 -0.019 0.000 2.502 320 G HA2 0.497 4.457 3.960 -0.000 0.000 0.311 320 G HA3 0.497 4.457 3.960 -0.000 0.000 0.311 320 G C -0.976 173.905 174.900 -0.033 0.000 1.270 320 G CA -0.569 44.525 45.100 -0.010 0.000 0.948 320 G HN -0.064 nan 8.290 nan 0.000 0.487 321 L N 1.416 122.597 121.223 -0.071 0.000 2.439 321 L HA 0.673 5.013 4.340 -0.000 0.000 0.259 321 L C 0.946 177.823 176.870 0.012 0.000 1.129 321 L CA -1.041 53.730 54.840 -0.115 0.000 0.803 321 L CB 1.309 43.193 42.059 -0.292 0.000 1.161 321 L HN 0.589 nan 8.230 nan 0.000 0.462 322 A N 1.965 124.812 122.820 0.044 0.000 2.444 322 A HA 0.632 4.952 4.320 -0.000 0.000 0.332 322 A C -0.689 177.072 177.584 0.295 0.000 1.430 322 A CA -0.334 51.816 52.037 0.189 0.000 0.975 322 A CB -0.056 19.057 19.000 0.188 0.000 1.147 322 A HN 0.372 nan 8.150 nan 0.000 0.524 323 V N 2.405 122.458 119.914 0.231 0.000 2.789 323 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 323 V C -0.995 174.906 176.094 -0.321 0.000 1.073 323 V CA -0.574 61.776 62.300 0.084 0.000 0.921 323 V CB 1.912 33.814 31.823 0.132 0.000 1.009 323 V HN 0.770 nan 8.190 nan 0.000 0.426 324 F N 6.403 125.927 119.950 -0.710 0.000 2.507 324 F HA 0.867 5.394 4.527 -0.000 0.000 0.325 324 F C -0.381 175.249 175.800 -0.284 0.000 1.116 324 F CA -0.787 56.724 58.000 -0.815 0.000 0.930 324 F CB 1.719 39.882 39.000 -1.395 0.000 1.146 324 F HN 0.577 nan 8.300 nan 0.000 0.447 325 M N 6.450 125.509 119.600 -0.900 0.000 2.501 325 M HA 0.656 5.136 4.480 -0.000 0.000 0.293 325 M C -2.040 173.810 176.300 -0.749 0.000 1.192 325 M CA -0.780 54.150 55.300 -0.616 0.000 0.886 325 M CB 2.668 35.163 32.600 -0.176 0.000 1.710 325 M HN 0.463 nan 8.290 nan 0.000 0.457 326 I N 4.676 124.963 120.570 -0.472 0.000 2.389 326 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 326 I C -0.427 175.617 176.117 -0.122 0.000 0.999 326 I CA -0.771 60.348 61.300 -0.301 0.000 1.129 326 I CB 1.967 39.807 38.000 -0.266 0.000 1.288 326 I HN 0.754 nan 8.210 nan 0.000 0.444 327 M N 4.550 124.121 119.600 -0.047 0.000 2.535 327 M HA 0.535 5.015 4.480 -0.000 0.000 0.314 327 M C -0.825 175.528 176.300 0.089 0.000 1.153 327 M CA -0.869 54.431 55.300 0.001 0.000 0.924 327 M CB 1.719 34.295 32.600 -0.041 0.000 1.710 327 M HN 0.421 nan 8.290 nan 0.000 0.451 328 K N 1.358 121.778 120.400 0.033 0.000 2.350 328 K HA 0.144 4.464 4.320 -0.000 0.000 0.279 328 K C -0.648 175.883 176.600 -0.114 0.000 1.027 328 K CA 0.136 56.372 56.287 -0.084 0.000 0.969 328 K CB 0.643 33.049 32.500 -0.158 0.000 0.954 328 K HN 0.603 nan 8.250 nan 0.000 0.474 329 E N 3.001 123.082 120.200 -0.198 0.000 3.374 329 E HA 0.172 4.522 4.350 -0.000 0.000 0.223 329 E C 0.417 176.930 176.600 -0.146 0.000 1.210 329 E CA 0.019 56.344 56.400 -0.125 0.000 0.987 329 E CB 0.852 30.509 29.700 -0.072 0.000 1.322 329 E HN 1.022 nan 8.360 nan 0.000 0.404 330 G N 2.812 111.536 108.800 -0.126 0.000 2.687 330 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.303 330 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.303 330 G C 1.044 175.861 174.900 -0.139 0.000 1.209 330 G CA 0.651 45.693 45.100 -0.098 0.000 0.968 330 G HN 0.434 nan 8.290 nan 0.000 0.549 331 E N 1.442 121.568 120.200 -0.123 0.000 2.318 331 E HA 0.390 4.740 4.350 -0.000 0.000 0.193 331 E C 1.586 178.064 176.600 -0.204 0.000 0.998 331 E CA 1.445 57.776 56.400 -0.115 0.000 0.859 331 E CB -0.099 29.574 29.700 -0.045 0.000 0.812 331 E HN 0.809 nan 8.360 nan 0.000 0.492 332 G N -1.470 107.175 108.800 -0.259 0.000 3.107 332 G HA2 0.557 4.517 3.960 -0.000 0.000 0.232 332 G HA3 0.557 4.517 3.960 -0.000 0.000 0.232 332 G C -1.024 173.501 174.900 -0.624 0.000 1.339 332 G CA -0.647 44.281 45.100 -0.286 0.000 1.033 332 G HN 0.048 nan 8.290 nan 0.000 0.567 333 F N -0.775 119.213 119.950 0.064 0.000 2.599 333 F HA 0.585 5.111 4.527 -0.000 0.000 0.311 333 F C 0.163 175.951 175.800 -0.020 0.000 1.076 333 F CA -0.875 57.132 58.000 0.011 0.000 0.937 333 F CB 2.747 41.761 39.000 0.023 0.000 1.282 333 F HN 0.606 nan 8.300 nan 0.000 0.460 334 K N -0.559 119.926 120.400 0.143 0.000 2.443 334 K HA 0.887 5.207 4.320 -0.000 0.000 0.251 334 K C -1.373 175.233 176.600 0.010 0.000 0.972 334 K CA -0.764 55.561 56.287 0.064 0.000 0.833 334 K CB 2.348 34.872 32.500 0.039 0.000 1.317 334 K HN 0.687 nan 8.250 nan 0.000 0.441 335 T N -1.803 112.750 114.554 -0.001 0.000 2.908 335 T HA 0.572 4.922 4.350 -0.000 0.000 0.290 335 T C -1.551 173.167 174.700 0.029 0.000 1.034 335 T CA -0.739 61.312 62.100 -0.082 0.000 1.010 335 T CB 0.912 69.764 68.868 -0.027 0.000 1.068 335 T HN 0.787 nan 8.240 nan 0.000 0.481 336 W N 4.772 125.899 121.300 -0.288 0.000 2.957 336 W HA 0.662 5.321 4.660 -0.000 0.000 0.336 336 W C -1.514 174.883 176.519 -0.205 0.000 1.087 336 W CA -1.219 56.017 57.345 -0.180 0.000 1.235 336 W CB 1.871 31.235 29.460 -0.159 0.000 1.399 336 W HN 0.993 nan 8.180 nan 0.000 0.480 337 M N 4.729 123.854 119.600 -0.791 0.000 2.327 337 M HA 0.605 5.085 4.480 -0.000 0.000 0.298 337 M C -0.235 175.342 176.300 -1.205 0.000 1.065 337 M CA -0.779 54.027 55.300 -0.825 0.000 0.916 337 M CB 1.865 34.302 32.600 -0.272 0.000 1.630 337 M HN 0.378 nan 8.290 nan 0.000 0.442 338 S N 1.788 116.821 115.700 -1.112 0.000 2.576 338 S HA 0.289 4.758 4.470 -0.000 0.000 0.272 338 S C -2.083 172.368 174.600 -0.248 0.000 1.352 338 S CA -0.660 57.130 58.200 -0.685 0.000 1.021 338 S CB -0.085 62.972 63.200 -0.238 0.000 0.887 338 S HN 0.667 nan 8.310 nan 0.000 0.542 339 P HA -0.086 nan 4.420 nan 0.000 0.218 339 P C 1.251 178.542 177.300 -0.016 0.000 1.148 339 P CA 1.155 64.222 63.100 -0.055 0.000 0.822 339 P CB -0.011 31.675 31.700 -0.024 0.000 0.784 340 Q N -2.084 117.728 119.800 0.021 0.000 2.167 340 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 340 Q C 1.831 177.932 176.000 0.168 0.000 0.970 340 Q CA 1.090 56.928 55.803 0.059 0.000 0.855 340 Q CB -1.081 27.708 28.738 0.085 0.000 0.911 340 Q HN 0.250 nan 8.270 nan 0.000 0.438 341 F N 1.036 121.009 119.950 0.038 0.000 2.206 341 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 341 F C 1.510 177.364 175.800 0.089 0.000 1.090 341 F CA 1.153 59.215 58.000 0.104 0.000 1.323 341 F CB 0.220 39.210 39.000 -0.016 0.000 1.028 341 F HN -0.093 nan 8.300 nan 0.000 0.492 342 K N -0.460 120.029 120.400 0.148 0.000 2.211 342 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 342 K C 1.925 178.477 176.600 -0.081 0.000 1.050 342 K CA 1.667 57.978 56.287 0.041 0.000 0.945 342 K CB -0.462 32.040 32.500 0.004 0.000 0.732 342 K HN 0.406 nan 8.250 nan 0.000 0.451 343 T N -1.177 113.277 114.554 -0.167 0.000 2.915 343 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 343 T C 1.522 175.958 174.700 -0.440 0.000 1.071 343 T CA 0.834 62.737 62.100 -0.328 0.000 1.132 343 T CB -0.298 68.293 68.868 -0.462 0.000 0.878 343 T HN 0.034 nan 8.240 nan 0.000 0.479 344 F N 1.206 120.982 119.950 -0.291 0.000 2.710 344 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 344 F C 1.019 176.645 175.800 -0.291 0.000 1.137 344 F CA -0.564 57.231 58.000 -0.342 0.000 1.444 344 F CB -0.425 38.264 39.000 -0.518 0.000 1.111 344 F HN 0.076 nan 8.300 nan 0.000 0.580 345 L N 1.009 122.167 121.223 -0.108 0.000 2.453 345 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 345 L C -0.103 176.723 176.870 -0.073 0.000 1.182 345 L CA -0.438 54.349 54.840 -0.088 0.000 0.858 345 L CB 0.502 42.527 42.059 -0.058 0.000 1.120 345 L HN -0.283 nan 8.230 nan 0.000 0.474 346 V N 2.204 122.082 119.914 -0.060 0.000 2.383 346 V HA 0.127 4.247 4.120 -0.000 0.000 0.275 346 V C 0.484 176.550 176.094 -0.048 0.000 1.036 346 V CA -0.439 61.830 62.300 -0.052 0.000 0.889 346 V CB 1.251 33.049 31.823 -0.043 0.000 0.985 346 V HN 0.868 nan 8.190 nan 0.000 0.459 347 S N 2.285 117.956 115.700 -0.048 0.000 3.158 347 S HA 0.548 5.018 4.470 -0.000 0.000 0.215 347 S C -0.603 173.974 174.600 -0.038 0.000 1.359 347 S CA -0.606 57.569 58.200 -0.042 0.000 0.974 347 S CB 0.199 63.373 63.200 -0.043 0.000 1.336 347 S HN 0.832 nan 8.310 nan 0.000 0.488 348 D N 0.000 120.378 120.400 -0.036 0.000 6.856 348 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 348 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 348 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 348 D HN 0.000 nan 8.370 nan 0.000 0.683