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 1q8u_1_A DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.586 176.600 -0.023 0.000 0.988 7 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 7 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 8 K N 1.434 121.823 120.400 -0.019 0.000 2.183 8 K HA 0.618 5.184 4.320 0.409 0.000 0.274 8 K C 0.002 176.596 176.600 -0.010 0.000 1.009 8 K CA -0.632 55.644 56.287 -0.018 0.000 0.888 8 K CB 1.799 34.290 32.500 -0.016 0.000 1.078 8 K HN 0.626 nan 8.250 nan 0.000 0.459 12 Q N 1.205 120.995 119.800 -0.016 0.000 2.167 12 Q HA -0.061 4.524 4.340 0.409 0.000 0.202 12 Q C 1.593 177.587 176.000 -0.010 0.000 0.970 12 Q CA 1.641 57.428 55.803 -0.026 0.000 0.855 12 Q CB 0.107 28.826 28.738 -0.033 0.000 0.911 12 Q HN 0.247 nan 8.270 nan 0.000 0.438 13 E N -0.244 119.956 120.200 -0.001 0.000 2.106 13 E HA -0.075 4.521 4.350 0.409 0.000 0.192 13 E C 2.030 178.643 176.600 0.022 0.000 0.984 13 E CA 0.993 57.399 56.400 0.009 0.000 0.806 13 E CB -0.229 29.476 29.700 0.010 0.000 0.750 13 E HN 0.210 nan 8.360 nan 0.000 0.458 14 S N 0.742 116.454 115.700 0.020 0.000 2.368 14 S HA -0.100 4.615 4.470 0.409 0.000 0.225 14 S C 2.272 176.904 174.600 0.054 0.000 1.030 14 S CA 0.937 59.157 58.200 0.033 0.000 0.999 14 S CB -0.204 63.006 63.200 0.017 0.000 0.844 14 S HN 0.047 nan 8.310 nan 0.000 0.459 15 V N 2.112 122.040 119.914 0.023 0.000 2.295 15 V HA -0.215 4.151 4.120 0.409 0.000 0.246 15 V C 2.417 178.578 176.094 0.111 0.000 1.049 15 V CA 1.958 64.280 62.300 0.037 0.000 1.024 15 V CB -0.551 31.258 31.823 -0.023 0.000 0.648 15 V HN 0.464 nan 8.190 nan 0.000 0.447 16 K N -0.011 120.426 120.400 0.062 0.000 2.063 16 K HA -0.264 4.301 4.320 0.409 0.000 0.208 16 K C 2.252 178.893 176.600 0.069 0.000 1.048 16 K CA 2.061 58.381 56.287 0.055 0.000 0.928 16 K CB -0.188 32.327 32.500 0.024 0.000 0.713 16 K HN 0.567 nan 8.250 nan 0.000 0.442 17 E N -0.273 119.973 120.200 0.077 0.000 2.072 17 E HA -0.185 4.410 4.350 0.409 0.000 0.190 17 E C 1.902 178.554 176.600 0.087 0.000 0.982 17 E CA 0.899 57.339 56.400 0.067 0.000 0.803 17 E CB -0.184 29.553 29.700 0.062 0.000 0.755 17 E HN 0.391 nan 8.360 nan 0.000 0.453 18 F N 1.521 121.472 119.950 0.002 0.000 2.095 18 F HA -0.182 4.587 4.527 0.403 0.000 0.298 18 F C 1.965 177.793 175.800 0.046 0.000 1.104 18 F CA 1.376 59.384 58.000 0.013 0.000 1.232 18 F CB -0.225 38.756 39.000 -0.032 0.000 0.987 18 F HN -0.019 nan 8.300 nan 0.000 0.475 19 L N -0.070 121.238 121.223 0.143 0.000 2.141 19 L HA -0.139 4.447 4.340 0.409 0.000 0.209 19 L C 2.805 179.632 176.870 -0.072 0.000 1.094 19 L CA 0.938 55.803 54.840 0.040 0.000 0.763 19 L CB -1.130 41.005 42.059 0.127 0.000 0.908 19 L HN 0.289 nan 8.230 nan 0.000 0.437 20 A N 0.224 123.017 122.820 -0.044 0.000 1.902 20 A HA -0.255 4.311 4.320 0.409 0.000 0.217 20 A C 2.399 179.943 177.584 -0.066 0.000 1.181 20 A CA 1.972 53.983 52.037 -0.043 0.000 0.623 20 A CB -0.384 18.606 19.000 -0.016 0.000 0.818 20 A HN 0.317 nan 8.150 nan 0.000 0.443 21 K N -0.445 119.893 120.400 -0.103 0.000 2.103 21 K HA 0.007 4.573 4.320 0.409 0.000 0.204 21 K C 2.136 178.660 176.600 -0.128 0.000 1.052 21 K CA 1.047 57.271 56.287 -0.106 0.000 0.945 21 K CB -0.306 32.122 32.500 -0.119 0.000 0.722 21 K HN 0.348 nan 8.250 nan 0.000 0.443 22 A N 1.500 124.176 122.820 -0.241 0.000 1.908 22 A HA -0.213 4.353 4.320 0.409 0.000 0.218 22 A C 2.022 179.605 177.584 -0.002 0.000 1.181 22 A CA 1.798 53.754 52.037 -0.136 0.000 0.627 22 A CB -0.458 18.440 19.000 -0.170 0.000 0.818 22 A HN 0.344 nan 8.150 nan 0.000 0.445 23 K N -0.357 120.014 120.400 -0.048 0.000 2.057 23 K HA -0.183 4.383 4.320 0.409 0.000 0.207 23 K C 1.974 178.623 176.600 0.082 0.000 1.049 23 K CA 1.660 57.945 56.287 -0.004 0.000 0.931 23 K CB -0.161 32.308 32.500 -0.052 0.000 0.714 23 K HN 0.641 nan 8.250 nan 0.000 0.440 24 E N 0.354 120.576 120.200 0.038 0.000 2.058 24 E HA -0.201 4.395 4.350 0.409 0.000 0.194 24 E C 1.714 178.355 176.600 0.067 0.000 0.997 24 E CA 1.504 57.931 56.400 0.045 0.000 0.801 24 E CB -0.004 29.706 29.700 0.016 0.000 0.746 24 E HN 0.314 nan 8.360 nan 0.000 0.450 25 D N 0.068 120.511 120.400 0.072 0.000 2.097 25 D HA -0.168 4.718 4.640 0.409 0.000 0.195 25 D C 1.652 178.028 176.300 0.128 0.000 0.989 25 D CA 0.761 54.812 54.000 0.085 0.000 0.827 25 D CB -0.368 40.485 40.800 0.088 0.000 0.966 25 D HN 0.093 nan 8.370 nan 0.000 0.456 26 F N 1.247 121.220 119.950 0.038 0.000 2.095 26 F HA -0.157 4.614 4.527 0.407 0.000 0.298 26 F C 2.127 177.982 175.800 0.093 0.000 1.104 26 F CA 1.235 59.269 58.000 0.057 0.000 1.232 26 F CB -0.330 38.665 39.000 -0.008 0.000 0.987 26 F HN -0.101 nan 8.300 nan 0.000 0.475 27 L N 0.138 121.409 121.223 0.080 0.000 2.131 27 L HA -0.215 4.371 4.340 0.409 0.000 0.210 27 L C 2.414 179.289 176.870 0.009 0.000 1.092 27 L CA 1.414 56.268 54.840 0.024 0.000 0.759 27 L CB -0.646 41.477 42.059 0.106 0.000 0.903 27 L HN 0.102 nan 8.230 nan 0.000 0.435 28 K N 0.135 120.537 120.400 0.004 0.000 2.097 28 K HA -0.172 4.393 4.320 0.409 0.000 0.206 28 K C 2.086 178.661 176.600 -0.042 0.000 1.049 28 K CA 1.298 57.582 56.287 -0.006 0.000 0.933 28 K CB -0.008 32.494 32.500 0.003 0.000 0.717 28 K HN 0.298 nan 8.250 nan 0.000 0.442 29 K N -0.116 120.237 120.400 -0.078 0.000 2.137 29 K HA -0.102 4.463 4.320 0.409 0.000 0.202 29 K C 1.855 178.365 176.600 -0.151 0.000 1.052 29 K CA 0.719 56.943 56.287 -0.105 0.000 0.961 29 K CB -0.119 32.328 32.500 -0.088 0.000 0.741 29 K HN 0.327 nan 8.250 nan 0.000 0.452 30 W N 2.801 123.821 121.300 -0.467 0.000 2.338 30 W HA -0.224 4.680 4.660 0.406 0.000 0.304 30 W C 1.001 177.386 176.519 -0.223 0.000 1.212 30 W CA 1.552 58.625 57.345 -0.454 0.000 1.264 30 W CB 0.180 29.226 29.460 -0.690 0.000 1.142 30 W HN 0.056 nan 8.180 nan 0.000 0.512 31 E N -0.234 119.892 120.200 -0.122 0.000 2.371 31 E HA -0.113 4.483 4.350 0.409 0.000 0.194 31 E C 0.141 176.642 176.600 -0.164 0.000 1.012 31 E CA 0.764 57.072 56.400 -0.154 0.000 0.860 31 E CB -0.474 29.221 29.700 -0.010 0.000 0.811 31 E HN 0.155 nan 8.360 nan 0.000 0.502 32 N N 0.915 119.529 118.700 -0.144 0.000 2.791 32 N HA 0.179 5.165 4.740 0.409 0.000 0.265 32 N C -2.888 172.547 175.510 -0.124 0.000 1.580 32 N CA -1.820 51.160 53.050 -0.116 0.000 0.809 32 N CB 0.812 39.257 38.487 -0.069 0.000 1.178 32 N HN -0.224 nan 8.380 nan 0.000 0.499 33 P HA 0.230 nan 4.420 nan 0.000 0.271 33 P C -0.651 176.582 177.300 -0.111 0.000 1.216 33 P CA -0.389 62.615 63.100 -0.159 0.000 0.776 33 P CB 0.784 32.357 31.700 -0.212 0.000 0.881 34 A N 3.294 126.057 122.820 -0.095 0.000 2.425 34 A HA 0.287 4.852 4.320 0.409 0.000 0.249 34 A C -0.106 177.436 177.584 -0.069 0.000 1.084 34 A CA 0.160 52.160 52.037 -0.062 0.000 0.781 34 A CB -0.133 18.838 19.000 -0.047 0.000 1.019 34 A HN 0.576 nan 8.150 nan 0.000 0.490 35 Q N 0.605 120.393 119.800 -0.020 0.000 2.345 35 Q HA 0.358 4.943 4.340 0.409 0.000 0.275 35 Q C -0.660 175.392 176.000 0.085 0.000 1.063 35 Q CA -0.978 54.831 55.803 0.011 0.000 0.819 35 Q CB 1.742 30.491 28.738 0.019 0.000 1.356 35 Q HN 0.883 nan 8.270 nan 0.000 0.418 36 N N 0.596 119.390 118.700 0.157 0.000 2.696 36 N HA -0.170 4.816 4.740 0.409 0.000 0.256 36 N C -0.104 175.513 175.510 0.178 0.000 1.031 36 N CA 1.229 54.403 53.050 0.206 0.000 0.730 36 N CB -0.779 37.800 38.487 0.154 0.000 0.894 36 N HN 0.779 nan 8.380 nan 0.000 0.544 37 T N -2.867 111.827 114.554 0.233 0.000 3.086 37 T HA 0.683 5.278 4.350 0.409 0.000 0.250 37 T C 0.640 175.472 174.700 0.220 0.000 1.074 37 T CA 0.428 62.668 62.100 0.232 0.000 0.988 37 T CB 0.466 69.499 68.868 0.275 0.000 0.988 37 T HN 0.651 nan 8.240 nan 0.000 0.530 38 A N 0.280 123.166 122.820 0.109 0.000 2.524 38 A HA 0.708 5.273 4.320 0.409 0.000 0.303 38 A C -1.694 175.554 177.584 -0.561 0.000 1.195 38 A CA -0.885 51.026 52.037 -0.210 0.000 0.651 38 A CB 1.009 19.802 19.000 -0.345 0.000 1.323 38 A HN 0.417 nan 8.150 nan 0.000 0.479 39 H N -0.308 118.237 119.070 -0.876 0.000 2.961 39 H HA 0.426 5.227 4.556 0.409 0.000 0.371 39 H C 0.044 174.879 175.328 -0.820 0.000 1.190 39 H CA -0.405 55.077 56.048 -0.944 0.000 1.138 39 H CB 1.871 31.384 29.762 -0.416 0.000 1.816 39 H HN 0.553 nan 8.280 nan 0.000 0.551 40 L N 1.537 122.401 121.223 -0.599 0.000 2.079 40 L HA -0.193 4.392 4.340 0.409 0.000 0.210 40 L C 1.244 178.202 176.870 0.147 0.000 1.081 40 L CA 2.436 57.207 54.840 -0.116 0.000 0.752 40 L CB -0.251 41.715 42.059 -0.155 0.000 0.896 40 L HN 0.683 nan 8.230 nan 0.000 0.433 41 D N -1.913 118.616 120.400 0.214 0.000 2.363 41 D HA -0.175 4.711 4.640 0.409 0.000 0.226 41 D C 1.658 177.901 176.300 -0.096 0.000 1.020 41 D CA 0.348 54.376 54.000 0.046 0.000 0.892 41 D CB -0.244 40.552 40.800 -0.006 0.000 0.900 41 D HN 0.401 nan 8.370 nan 0.000 0.531 42 Q N -0.839 118.835 119.800 -0.209 0.000 2.482 42 Q HA 0.106 4.692 4.340 0.409 0.000 0.209 42 Q C -0.505 175.109 176.000 -0.643 0.000 0.961 42 Q CA 0.374 55.876 55.803 -0.502 0.000 0.945 42 Q CB 0.056 28.370 28.738 -0.706 0.000 1.012 42 Q HN 0.326 nan 8.270 nan 0.000 0.515 43 F N 0.105 120.041 119.950 -0.024 0.000 2.540 43 F HA 0.281 5.054 4.527 0.409 0.000 0.317 43 F C -0.010 175.800 175.800 0.016 0.000 1.104 43 F CA -1.239 56.781 58.000 0.034 0.000 0.913 43 F CB 1.606 40.647 39.000 0.068 0.000 1.170 43 F HN -0.189 nan 8.300 nan 0.000 0.450 44 E N 3.641 123.957 120.200 0.192 0.000 2.200 44 E HA 0.370 4.966 4.350 0.409 0.000 0.283 44 E C -0.753 175.935 176.600 0.146 0.000 1.015 44 E CA -0.706 55.766 56.400 0.122 0.000 0.819 44 E CB 0.798 30.536 29.700 0.063 0.000 1.081 44 E HN 0.590 nan 8.360 nan 0.000 0.397 45 R N 4.516 125.086 120.500 0.116 0.000 2.254 45 R HA 0.314 4.900 4.340 0.409 0.000 0.318 45 R C 0.486 176.832 176.300 0.078 0.000 1.031 45 R CA -0.089 56.069 56.100 0.097 0.000 0.905 45 R CB 0.931 31.282 30.300 0.085 0.000 1.050 45 R HN 0.642 nan 8.270 nan 0.000 0.456 46 I N 1.120 121.734 120.570 0.072 0.000 3.345 46 I HA 0.137 4.553 4.170 0.409 0.000 0.258 46 I C 0.288 176.437 176.117 0.053 0.000 1.134 46 I CA 0.272 61.611 61.300 0.066 0.000 1.457 46 I CB 0.399 38.446 38.000 0.078 0.000 1.425 46 I HN 0.395 nan 8.210 nan 0.000 0.461 47 K N -0.054 120.370 120.400 0.040 0.000 2.562 47 K HA 0.338 4.904 4.320 0.409 0.000 0.267 47 K C -1.178 175.438 176.600 0.027 0.000 0.938 47 K CA -0.450 55.864 56.287 0.046 0.000 0.840 47 K CB 1.977 34.511 32.500 0.056 0.000 1.390 47 K HN -0.179 nan 8.250 nan 0.000 0.428 48 T N 4.072 118.654 114.554 0.046 0.000 2.832 48 T HA 0.253 4.848 4.350 0.409 0.000 0.296 48 T C 0.848 175.555 174.700 0.011 0.000 0.968 48 T CA -0.207 61.893 62.100 0.001 0.000 1.107 48 T CB 0.458 69.332 68.868 0.009 0.000 0.916 48 T HN 0.490 nan 8.240 nan 0.000 0.517 49 L N 2.267 123.421 121.223 -0.115 0.000 2.556 49 L HA 0.438 5.024 4.340 0.409 0.000 0.226 49 L C 1.236 177.953 176.870 -0.254 0.000 1.089 49 L CA -0.125 54.624 54.840 -0.151 0.000 0.864 49 L CB 0.348 42.199 42.059 -0.347 0.000 1.067 49 L HN 0.781 nan 8.230 nan 0.000 0.477 50 G N -0.657 107.822 108.800 -0.534 0.000 2.519 50 G HA2 0.466 4.672 3.960 0.409 0.000 0.292 50 G HA3 0.466 4.672 3.960 0.409 0.000 0.292 50 G C -1.185 173.373 174.900 -0.569 0.000 1.507 50 G CA -0.069 44.630 45.100 -0.670 0.000 0.806 50 G HN -0.133 nan 8.290 nan 0.000 0.523 51 T N -1.999 112.275 114.554 -0.467 0.000 2.887 51 T HA 0.949 5.544 4.350 0.409 0.000 0.292 51 T C 0.338 174.942 174.700 -0.160 0.000 1.087 51 T CA -0.004 61.941 62.100 -0.258 0.000 1.009 51 T CB 2.099 70.853 68.868 -0.190 0.000 1.203 51 T HN 1.979 nan 8.240 nan 0.000 0.518 52 G N -0.228 108.486 108.800 -0.144 0.000 2.815 52 G HA2 0.497 4.702 3.960 0.409 0.000 0.305 52 G HA3 0.497 4.702 3.960 0.409 0.000 0.305 52 G C 0.541 175.300 174.900 -0.235 0.000 1.277 52 G CA -0.102 44.890 45.100 -0.179 0.000 0.795 52 G HN 0.918 nan 8.290 nan 0.000 0.528 53 S N -0.599 114.841 115.700 -0.434 0.000 2.436 53 S HA 0.080 4.796 4.470 0.409 0.000 0.228 53 S C 1.602 175.929 174.600 -0.455 0.000 1.014 53 S CA 1.047 58.945 58.200 -0.502 0.000 0.950 53 S CB -0.226 62.575 63.200 -0.666 0.000 0.784 53 S HN 0.312 nan 8.310 nan 0.000 0.504 54 F N 1.826 121.747 119.950 -0.048 0.000 2.582 54 F HA 0.543 5.313 4.527 0.406 0.000 0.290 54 F C 1.639 177.378 175.800 -0.101 0.000 1.115 54 F CA -0.122 57.836 58.000 -0.070 0.000 1.445 54 F CB -0.408 38.544 39.000 -0.081 0.000 1.126 54 F HN 0.463 nan 8.300 nan 0.000 0.574 55 G N 0.012 108.826 108.800 0.023 0.000 2.498 55 G HA2 0.380 4.585 3.960 0.409 0.000 0.181 55 G HA3 0.380 4.585 3.960 0.409 0.000 0.181 55 G C -1.236 173.624 174.900 -0.065 0.000 1.169 55 G CA -0.842 44.236 45.100 -0.037 0.000 0.992 55 G HN 0.100 nan 8.290 nan 0.000 0.490 56 R N -1.064 119.392 120.500 -0.074 0.000 2.888 56 R HA 0.820 5.406 4.340 0.409 0.000 0.264 56 R C -1.633 174.615 176.300 -0.088 0.000 1.045 56 R CA -0.751 55.289 56.100 -0.100 0.000 0.962 56 R CB 1.816 32.057 30.300 -0.098 0.000 1.210 56 R HN 0.523 nan 8.270 nan 0.000 0.479 57 V N 1.931 121.775 119.914 -0.116 0.000 2.448 57 V HA 0.464 4.829 4.120 0.409 0.000 0.295 57 V C -0.147 175.891 176.094 -0.094 0.000 1.025 57 V CA -0.646 61.602 62.300 -0.087 0.000 0.859 57 V CB 1.577 33.347 31.823 -0.088 0.000 0.988 57 V HN 0.627 nan 8.190 nan 0.000 0.431 58 M N 4.745 124.314 119.600 -0.051 0.000 2.465 58 M HA 0.500 5.226 4.480 0.409 0.000 0.316 58 M C -0.768 175.512 176.300 -0.033 0.000 1.121 58 M CA -0.675 54.603 55.300 -0.037 0.000 0.934 58 M CB 2.376 34.976 32.600 -0.001 0.000 1.692 58 M HN 0.420 nan 8.290 nan 0.000 0.444 59 L N 4.600 125.787 121.223 -0.062 0.000 2.410 59 L HA 0.455 5.041 4.340 0.409 0.000 0.273 59 L C -0.718 176.163 176.870 0.018 0.000 1.144 59 L CA -0.161 54.622 54.840 -0.095 0.000 0.863 59 L CB 0.587 42.520 42.059 -0.210 0.000 1.140 59 L HN 0.670 nan 8.230 nan 0.000 0.463 60 V N 2.556 122.523 119.914 0.088 0.000 3.040 60 V HA 0.592 4.957 4.120 0.409 0.000 0.312 60 V C -0.814 175.423 176.094 0.239 0.000 1.115 60 V CA -1.146 61.257 62.300 0.173 0.000 0.998 60 V CB 2.074 33.998 31.823 0.169 0.000 1.042 60 V HN 0.795 nan 8.190 nan 0.000 0.433 61 K N 1.212 121.737 120.400 0.208 0.000 2.323 61 K HA 0.444 5.010 4.320 0.409 0.000 0.259 61 K C -1.084 175.672 176.600 0.260 0.000 0.947 61 K CA -0.787 55.543 56.287 0.072 0.000 0.819 61 K CB 0.941 33.353 32.500 -0.146 0.000 1.109 61 K HN 1.050 nan 8.250 nan 0.000 0.429 62 H N 4.376 123.567 119.070 0.201 0.000 2.878 62 H HA 0.060 4.863 4.556 0.411 0.000 0.290 62 H C 0.925 176.193 175.328 -0.099 0.000 1.065 62 H CA 0.565 56.632 56.048 0.032 0.000 1.477 62 H CB 0.670 30.596 29.762 0.273 0.000 1.484 62 H HN 0.694 nan 8.280 nan 0.000 0.504 63 M N 2.775 122.126 119.600 -0.415 0.000 2.229 63 M HA -0.110 4.615 4.480 0.409 0.000 0.264 63 M C 1.892 177.984 176.300 -0.348 0.000 1.063 63 M CA 1.566 56.677 55.300 -0.316 0.000 1.114 63 M CB 0.131 32.571 32.600 -0.267 0.000 1.387 63 M HN 0.723 nan 8.290 nan 0.000 0.420 64 E N -1.118 118.736 120.200 -0.576 0.000 2.158 64 E HA -0.116 4.479 4.350 0.409 0.000 0.191 64 E C 1.725 178.206 176.600 -0.199 0.000 0.982 64 E CA 1.587 57.757 56.400 -0.383 0.000 0.823 64 E CB 0.236 29.678 29.700 -0.431 0.000 0.766 64 E HN 0.581 nan 8.360 nan 0.000 0.468 65 T N -4.540 109.932 114.554 -0.138 0.000 2.990 65 T HA 0.242 4.838 4.350 0.409 0.000 0.250 65 T C 1.542 176.256 174.700 0.024 0.000 1.041 65 T CA 0.467 62.595 62.100 0.046 0.000 1.010 65 T CB 0.854 69.870 68.868 0.247 0.000 1.003 65 T HN 0.194 nan 8.240 nan 0.000 0.499 66 G N 2.085 110.870 108.800 -0.025 0.000 2.168 66 G HA2 -0.259 3.947 3.960 0.409 0.000 0.263 66 G HA3 -0.259 3.947 3.960 0.409 0.000 0.263 66 G C -0.067 174.782 174.900 -0.086 0.000 0.977 66 G CA -0.017 45.047 45.100 -0.060 0.000 0.659 66 G HN 0.607 nan 8.290 nan 0.000 0.533 67 N N 0.967 119.664 118.700 -0.004 0.000 2.530 67 N HA 0.270 5.256 4.740 0.409 0.000 0.273 67 N C 0.213 175.557 175.510 -0.276 0.000 1.173 67 N CA 0.051 53.032 53.050 -0.114 0.000 0.967 67 N CB 0.302 38.706 38.487 -0.139 0.000 1.109 67 N HN 0.367 nan 8.380 nan 0.000 0.453 68 H N 1.667 120.625 119.070 -0.187 0.000 2.511 68 H HA 0.289 5.090 4.556 0.408 0.000 0.346 68 H C -0.524 174.593 175.328 -0.350 0.000 1.128 68 H CA 0.371 56.329 56.048 -0.150 0.000 1.342 68 H CB 0.763 30.482 29.762 -0.071 0.000 1.470 68 H HN 0.466 nan 8.280 nan 0.000 0.546 69 Y N -0.973 119.489 120.300 0.269 0.000 2.625 69 Y HA 0.434 5.226 4.550 0.402 0.000 0.338 69 Y C -0.345 175.636 175.900 0.135 0.000 1.123 69 Y CA -1.081 57.159 58.100 0.234 0.000 1.046 69 Y CB 1.500 40.098 38.460 0.230 0.000 1.299 69 Y HN 0.690 nan 8.280 nan 0.000 0.464 70 A N 2.619 125.638 122.820 0.332 0.000 2.260 70 A HA 0.689 5.255 4.320 0.409 0.000 0.314 70 A C -0.823 176.824 177.584 0.105 0.000 1.257 70 A CA -0.599 51.546 52.037 0.180 0.000 0.871 70 A CB 0.410 19.537 19.000 0.211 0.000 1.166 70 A HN 0.781 nan 8.150 nan 0.000 0.522 71 M N 3.727 123.344 119.600 0.029 0.000 2.114 71 M HA 0.360 5.085 4.480 0.409 0.000 0.332 71 M C -0.396 175.897 176.300 -0.012 0.000 1.014 71 M CA -0.383 54.902 55.300 -0.025 0.000 0.956 71 M CB 0.734 33.282 32.600 -0.088 0.000 1.551 71 M HN 0.679 nan 8.290 nan 0.000 0.427 72 K N 5.927 126.319 120.400 -0.014 0.000 2.258 72 K HA 0.517 5.082 4.320 0.409 0.000 0.284 72 K C -1.509 175.046 176.600 -0.074 0.000 1.051 72 K CA -0.342 55.928 56.287 -0.028 0.000 0.923 72 K CB 0.734 33.231 32.500 -0.006 0.000 1.046 72 K HN 0.759 nan 8.250 nan 0.000 0.474 73 I N 5.551 126.057 120.570 -0.106 0.000 2.406 73 I HA 0.263 4.679 4.170 0.409 0.000 0.290 73 I C -1.146 174.824 176.117 -0.245 0.000 0.999 73 I CA -1.093 60.063 61.300 -0.240 0.000 1.124 73 I CB 1.415 39.325 38.000 -0.151 0.000 1.289 73 I HN 0.385 nan 8.210 nan 0.000 0.441 74 L N 5.552 126.550 121.223 -0.375 0.000 2.356 74 L HA 0.387 4.973 4.340 0.409 0.000 0.277 74 L C -0.114 176.540 176.870 -0.360 0.000 0.996 74 L CA -0.350 54.321 54.840 -0.282 0.000 0.822 74 L CB 1.393 43.250 42.059 -0.336 0.000 1.256 74 L HN 0.470 nan 8.230 nan 0.000 0.413 75 D N 3.036 123.311 120.400 -0.209 0.000 2.336 75 D HA 0.071 4.956 4.640 0.409 0.000 0.249 75 D C 0.856 177.033 176.300 -0.206 0.000 1.213 75 D CA 0.023 53.908 54.000 -0.191 0.000 0.870 75 D CB 1.089 41.838 40.800 -0.085 0.000 1.076 75 D HN 0.481 nan 8.370 nan 0.000 0.483 76 K N 2.540 122.760 120.400 -0.299 0.000 2.074 76 K HA -0.222 4.343 4.320 0.409 0.000 0.209 76 K C 1.890 178.476 176.600 -0.024 0.000 1.048 76 K CA 1.404 57.512 56.287 -0.299 0.000 0.926 76 K CB 0.155 32.476 32.500 -0.299 0.000 0.713 76 K HN 0.575 nan 8.250 nan 0.000 0.444 77 Q N 0.588 120.382 119.800 -0.011 0.000 2.124 77 Q HA -0.144 4.441 4.340 0.409 0.000 0.202 77 Q C 1.963 177.995 176.000 0.053 0.000 0.977 77 Q CA 1.303 57.128 55.803 0.036 0.000 0.850 77 Q CB -0.038 28.711 28.738 0.019 0.000 0.901 77 Q HN 0.282 nan 8.270 nan 0.000 0.429 78 K N 0.132 120.561 120.400 0.049 0.000 2.057 78 K HA -0.095 4.470 4.320 0.409 0.000 0.206 78 K C 2.123 178.822 176.600 0.165 0.000 1.050 78 K CA 1.133 57.484 56.287 0.106 0.000 0.935 78 K CB -0.050 32.522 32.500 0.120 0.000 0.715 78 K HN 0.004 nan 8.250 nan 0.000 0.439 79 V N 1.145 121.117 119.914 0.096 0.000 2.287 79 V HA -0.243 4.122 4.120 0.409 0.000 0.248 79 V C 2.275 178.425 176.094 0.093 0.000 1.053 79 V CA 1.575 63.884 62.300 0.015 0.000 1.027 79 V CB -0.393 31.373 31.823 -0.094 0.000 0.646 79 V HN 0.086 nan 8.190 nan 0.000 0.447 80 V N -0.436 119.555 119.914 0.128 0.000 2.295 80 V HA -0.295 4.071 4.120 0.409 0.000 0.246 80 V C 2.425 178.558 176.094 0.064 0.000 1.049 80 V CA 2.124 64.472 62.300 0.078 0.000 1.024 80 V CB -0.713 31.153 31.823 0.072 0.000 0.648 80 V HN 0.508 nan 8.190 nan 0.000 0.447 81 K N -0.392 120.056 120.400 0.080 0.000 2.147 81 K HA -0.048 4.517 4.320 0.409 0.000 0.205 81 K C 1.761 178.416 176.600 0.091 0.000 1.049 81 K CA 1.188 57.519 56.287 0.073 0.000 0.936 81 K CB -0.153 32.390 32.500 0.072 0.000 0.722 81 K HN 0.383 nan 8.250 nan 0.000 0.446 82 L N 0.743 122.051 121.223 0.140 0.000 2.611 82 L HA 0.072 4.658 4.340 0.409 0.000 0.229 82 L C -0.202 176.760 176.870 0.154 0.000 1.137 82 L CA 0.088 55.036 54.840 0.181 0.000 0.901 82 L CB -0.026 42.225 42.059 0.321 0.000 1.098 82 L HN 0.125 nan 8.230 nan 0.000 0.456 83 K N 0.264 120.718 120.400 0.090 0.000 3.096 83 K HA -0.204 4.362 4.320 0.409 0.000 0.266 83 K C 0.060 176.671 176.600 0.018 0.000 1.043 83 K CA 0.188 56.497 56.287 0.035 0.000 0.758 83 K CB -1.255 31.259 32.500 0.023 0.000 1.260 83 K HN 0.325 nan 8.250 nan 0.000 0.481 84 Q N -0.332 119.484 119.800 0.026 0.000 2.175 84 Q HA 0.262 4.848 4.340 0.409 0.000 0.225 84 Q C 1.541 177.524 176.000 -0.029 0.000 0.837 84 Q CA -0.048 55.756 55.803 0.001 0.000 1.032 84 Q CB 0.270 28.968 28.738 -0.067 0.000 1.137 84 Q HN 0.488 nan 8.270 nan 0.000 0.483 85 I N 0.381 120.931 120.570 -0.034 0.000 2.127 85 I HA -0.320 4.095 4.170 0.409 0.000 0.241 85 I C 1.585 177.701 176.117 -0.002 0.000 1.075 85 I CA 1.488 62.769 61.300 -0.031 0.000 1.334 85 I CB 0.167 38.037 38.000 -0.217 0.000 1.040 85 I HN 0.164 nan 8.210 nan 0.000 0.405 86 E N -0.190 119.970 120.200 -0.065 0.000 2.106 86 E HA -0.201 4.394 4.350 0.409 0.000 0.192 86 E C 2.051 178.719 176.600 0.114 0.000 0.984 86 E CA 1.197 57.588 56.400 -0.016 0.000 0.806 86 E CB -0.354 29.301 29.700 -0.076 0.000 0.750 86 E HN 0.579 nan 8.360 nan 0.000 0.458 87 H N -0.690 118.443 119.070 0.106 0.000 2.387 87 H HA -0.049 4.754 4.556 0.412 0.000 0.299 87 H C 1.800 177.194 175.328 0.109 0.000 1.090 87 H CA 1.281 57.414 56.048 0.141 0.000 1.332 87 H CB 0.167 30.047 29.762 0.196 0.000 1.386 87 H HN 0.085 nan 8.280 nan 0.000 0.516 88 T N 0.892 115.562 114.554 0.194 0.000 2.821 88 T HA -0.093 4.503 4.350 0.409 0.000 0.267 88 T C 2.140 176.990 174.700 0.251 0.000 1.046 88 T CA 0.747 62.939 62.100 0.152 0.000 1.139 88 T CB -0.149 68.763 68.868 0.075 0.000 0.871 88 T HN 0.207 nan 8.240 nan 0.000 0.454 89 L N 1.145 122.519 121.223 0.253 0.000 2.017 89 L HA -0.128 4.458 4.340 0.409 0.000 0.208 89 L C 2.605 179.575 176.870 0.166 0.000 1.073 89 L CA 1.006 55.977 54.840 0.219 0.000 0.745 89 L CB -0.721 41.429 42.059 0.152 0.000 0.894 89 L HN 0.198 nan 8.230 nan 0.000 0.432 90 N N 0.163 118.985 118.700 0.204 0.000 2.061 90 N HA -0.262 4.724 4.740 0.409 0.000 0.193 90 N C 1.739 177.400 175.510 0.251 0.000 1.030 90 N CA 1.598 54.799 53.050 0.252 0.000 0.856 90 N CB -0.314 38.350 38.487 0.296 0.000 1.023 90 N HN 0.419 nan 8.380 nan 0.000 0.424 91 E N 0.880 121.218 120.200 0.231 0.000 2.038 91 E HA -0.216 4.380 4.350 0.409 0.000 0.195 91 E C 1.903 178.592 176.600 0.148 0.000 1.000 91 E CA 1.195 57.732 56.400 0.228 0.000 0.803 91 E CB 0.049 29.865 29.700 0.192 0.000 0.750 91 E HN 0.140 nan 8.360 nan 0.000 0.448 92 K N 0.954 121.405 120.400 0.086 0.000 2.057 92 K HA -0.174 4.391 4.320 0.409 0.000 0.206 92 K C 2.316 178.863 176.600 -0.088 0.000 1.050 92 K CA 1.221 57.463 56.287 -0.075 0.000 0.935 92 K CB -0.253 32.046 32.500 -0.336 0.000 0.715 92 K HN 0.051 nan 8.250 nan 0.000 0.439 93 R N 0.503 120.979 120.500 -0.039 0.000 2.096 93 R HA -0.045 4.541 4.340 0.409 0.000 0.235 93 R C 2.416 178.801 176.300 0.141 0.000 1.127 93 R CA 1.288 57.357 56.100 -0.052 0.000 0.968 93 R CB -0.168 30.043 30.300 -0.149 0.000 0.861 93 R HN 0.203 nan 8.270 nan 0.000 0.440 94 I N 0.413 121.156 120.570 0.288 0.000 2.202 94 I HA -0.276 4.139 4.170 0.409 0.000 0.242 94 I C 2.365 178.593 176.117 0.185 0.000 1.091 94 I CA 0.939 62.477 61.300 0.397 0.000 1.368 94 I CB -0.217 38.045 38.000 0.436 0.000 1.058 94 I HN 0.258 nan 8.210 nan 0.000 0.410 95 L N 0.857 122.082 121.223 0.003 0.000 2.083 95 L HA -0.237 4.348 4.340 0.409 0.000 0.209 95 L C 2.646 179.471 176.870 -0.075 0.000 1.083 95 L CA 1.612 56.348 54.840 -0.173 0.000 0.752 95 L CB -0.330 41.604 42.059 -0.208 0.000 0.899 95 L HN 0.440 nan 8.230 nan 0.000 0.433 96 Q N -0.851 118.921 119.800 -0.047 0.000 2.369 96 Q HA -0.055 4.531 4.340 0.409 0.000 0.206 96 Q C 1.606 177.602 176.000 -0.006 0.000 0.963 96 Q CA 1.426 57.198 55.803 -0.053 0.000 0.894 96 Q CB -0.319 28.361 28.738 -0.096 0.000 0.965 96 Q HN 0.334 nan 8.270 nan 0.000 0.475 97 A N 0.671 123.526 122.820 0.059 0.000 2.115 97 A HA 0.333 4.898 4.320 0.409 0.000 0.211 97 A C 0.920 178.688 177.584 0.307 0.000 1.169 97 A CA 0.294 52.378 52.037 0.078 0.000 0.787 97 A CB -0.060 18.851 19.000 -0.147 0.000 0.858 97 A HN 0.333 nan 8.150 nan 0.000 0.474 98 V N -1.438 118.677 119.914 0.335 0.000 3.083 98 V HA 0.637 5.003 4.120 0.409 0.000 0.306 98 V C -0.428 175.827 176.094 0.268 0.000 1.077 98 V CA -0.563 61.984 62.300 0.412 0.000 1.073 98 V CB 1.211 33.251 31.823 0.362 0.000 1.081 98 V HN 0.380 nan 8.190 nan 0.000 0.474 99 N N 1.181 120.059 118.700 0.295 0.000 2.752 99 N HA 0.501 5.486 4.740 0.409 0.000 0.268 99 N C -1.791 173.757 175.510 0.063 0.000 1.190 99 N CA -0.320 52.814 53.050 0.140 0.000 0.897 99 N CB 1.223 39.791 38.487 0.135 0.000 1.515 99 N HN 0.843 nan 8.380 nan 0.000 0.567 100 F N 3.873 123.683 119.950 -0.233 0.000 2.665 100 F HA 0.529 5.294 4.527 0.398 0.000 0.308 100 F C -1.859 173.735 175.800 -0.344 0.000 1.112 100 F CA -1.678 56.098 58.000 -0.372 0.000 0.972 100 F CB 2.009 40.618 39.000 -0.652 0.000 1.295 100 F HN 0.252 nan 8.300 nan 0.000 0.440 101 P HA -0.089 nan 4.420 nan 0.000 0.219 101 P C 0.502 177.337 177.300 -0.776 0.000 1.146 101 P CA 1.494 63.966 63.100 -1.046 0.000 0.808 101 P CB -0.010 30.682 31.700 -1.680 0.000 0.779 102 F N -1.671 118.223 119.950 -0.093 0.000 2.647 102 F HA 0.288 4.836 4.527 0.036 0.000 0.300 102 F C 0.747 176.634 175.800 0.145 0.000 1.106 102 F CA -0.662 57.375 58.000 0.063 0.000 1.313 102 F CB -0.610 38.461 39.000 0.119 0.000 1.007 102 F HN -0.224 nan 8.300 nan 0.000 0.536 103 L N 0.245 121.612 121.223 0.240 0.000 2.329 103 L HA 0.485 5.071 4.340 0.409 0.000 0.279 103 L C 0.024 176.979 176.870 0.142 0.000 1.014 103 L CA -1.082 53.905 54.840 0.244 0.000 0.814 103 L CB 2.206 44.420 42.059 0.257 0.000 1.257 103 L HN -0.274 nan 8.230 nan 0.000 0.424 104 V N 3.495 123.504 119.914 0.159 0.000 2.740 104 V HA 0.032 4.398 4.120 0.409 0.000 0.303 104 V C 0.324 176.448 176.094 0.049 0.000 1.054 104 V CA -0.030 62.334 62.300 0.108 0.000 1.106 104 V CB 1.255 33.161 31.823 0.139 0.000 0.957 104 V HN 0.745 nan 8.190 nan 0.000 0.486 105 K N 5.426 125.849 120.400 0.039 0.000 2.258 105 K HA 0.368 4.933 4.320 0.409 0.000 0.284 105 K C -0.751 175.846 176.600 -0.006 0.000 1.051 105 K CA -0.698 55.592 56.287 0.005 0.000 0.923 105 K CB 1.040 33.544 32.500 0.006 0.000 1.046 105 K HN 0.617 nan 8.250 nan 0.000 0.474 106 L N 5.218 126.412 121.223 -0.048 0.000 2.278 106 L HA 0.137 4.722 4.340 0.409 0.000 0.287 106 L C 0.705 177.485 176.870 -0.149 0.000 1.072 106 L CA 0.552 55.348 54.840 -0.073 0.000 0.819 106 L CB 0.847 42.858 42.059 -0.080 0.000 1.176 106 L HN 0.779 nan 8.230 nan 0.000 0.435 107 E N 4.564 124.622 120.200 -0.237 0.000 2.127 107 E HA 0.138 4.733 4.350 0.409 0.000 0.191 107 E C -0.522 175.564 176.600 -0.857 0.000 0.964 107 E CA 0.848 56.895 56.400 -0.588 0.000 0.832 107 E CB 0.286 29.523 29.700 -0.772 0.000 0.790 107 E HN 0.490 nan 8.360 nan 0.000 0.465 108 F N -0.253 119.642 119.950 -0.091 0.000 2.626 108 F HA 0.354 5.130 4.527 0.414 0.000 0.311 108 F C -0.158 175.666 175.800 0.040 0.000 1.088 108 F CA -1.091 56.914 58.000 0.008 0.000 0.949 108 F CB 1.953 41.011 39.000 0.098 0.000 1.322 108 F HN -0.270 nan 8.300 nan 0.000 0.461 109 S N 1.441 117.333 115.700 0.321 0.000 2.541 109 S HA 0.934 5.650 4.470 0.409 0.000 0.271 109 S C -1.390 173.442 174.600 0.387 0.000 1.133 109 S CA -0.654 57.661 58.200 0.191 0.000 0.876 109 S CB 2.218 65.392 63.200 -0.044 0.000 1.105 109 S HN 1.000 nan 8.310 nan 0.000 0.470 110 F N -1.009 119.129 119.950 0.314 0.000 2.858 110 F HA 0.837 5.610 4.527 0.409 0.000 0.319 110 F C -1.523 174.499 175.800 0.371 0.000 1.166 110 F CA -1.070 57.096 58.000 0.277 0.000 0.899 110 F CB 0.938 40.013 39.000 0.125 0.000 1.332 110 F HN 0.917 nan 8.300 nan 0.000 0.461 111 K N -0.144 120.509 120.400 0.423 0.000 2.536 111 K HA 0.754 5.319 4.320 0.409 0.000 0.269 111 K C -2.202 174.547 176.600 0.247 0.000 0.965 111 K CA -0.728 55.687 56.287 0.213 0.000 0.860 111 K CB 2.999 35.492 32.500 -0.011 0.000 1.423 111 K HN 0.801 nan 8.250 nan 0.000 0.438 112 D N -0.477 120.030 120.400 0.178 0.000 2.846 112 D HA 0.156 5.041 4.640 0.409 0.000 0.273 112 D C 0.189 176.518 176.300 0.050 0.000 1.145 112 D CA -0.692 53.385 54.000 0.129 0.000 1.091 112 D CB 0.098 41.000 40.800 0.169 0.000 1.364 112 D HN 0.654 nan 8.370 nan 0.000 0.613 113 N N -1.036 117.693 118.700 0.049 0.000 2.205 113 N HA -0.111 4.874 4.740 0.409 0.000 0.186 113 N C 1.031 176.536 175.510 -0.008 0.000 1.015 113 N CA 1.369 54.435 53.050 0.026 0.000 0.862 113 N CB 0.029 38.536 38.487 0.034 0.000 0.986 113 N HN 0.224 nan 8.380 nan 0.000 0.429 114 S N -0.745 114.940 115.700 -0.026 0.000 2.599 114 S HA 0.182 4.898 4.470 0.409 0.000 0.236 114 S C 0.144 174.629 174.600 -0.191 0.000 1.077 114 S CA -0.182 57.974 58.200 -0.073 0.000 0.906 114 S CB 0.442 63.618 63.200 -0.040 0.000 0.804 114 S HN 0.240 nan 8.310 nan 0.000 0.497 115 N N 0.770 119.312 118.700 -0.264 0.000 2.380 115 N HA 0.545 5.531 4.740 0.409 0.000 0.290 115 N C -1.410 173.645 175.510 -0.757 0.000 1.236 115 N CA -0.440 52.274 53.050 -0.561 0.000 0.780 115 N CB 1.538 39.565 38.487 -0.768 0.000 1.438 115 N HN 0.069 nan 8.380 nan 0.000 0.491 116 L N 1.163 121.816 121.223 -0.950 0.000 2.325 116 L HA 0.528 5.114 4.340 0.409 0.000 0.278 116 L C -1.111 175.191 176.870 -0.947 0.000 1.023 116 L CA -0.760 53.475 54.840 -1.007 0.000 0.811 116 L CB 0.733 42.007 42.059 -1.307 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.315 122.317 120.300 -0.497 0.000 2.406 117 Y HA 0.624 5.418 4.550 0.407 0.000 0.340 117 Y C -0.211 175.478 175.900 -0.352 0.000 0.975 117 Y CA -0.672 57.089 58.100 -0.565 0.000 1.056 117 Y CB 2.203 39.915 38.460 -1.246 0.000 1.210 117 Y HN 0.403 nan 8.280 nan 0.000 0.448 118 M N 3.853 123.416 119.600 -0.063 0.000 2.197 118 M HA 0.503 5.228 4.480 0.409 0.000 0.301 118 M C -1.559 174.726 176.300 -0.025 0.000 0.987 118 M CA -0.830 54.465 55.300 -0.008 0.000 0.921 118 M CB 1.992 34.618 32.600 0.043 0.000 1.569 118 M HN 0.327 nan 8.290 nan 0.000 0.431 119 V N 4.921 124.830 119.914 -0.007 0.000 2.347 119 V HA 0.519 4.884 4.120 0.409 0.000 0.280 119 V C -0.126 175.975 176.094 0.011 0.000 1.021 119 V CA -0.268 62.025 62.300 -0.013 0.000 0.847 119 V CB 1.373 33.188 31.823 -0.014 0.000 0.990 119 V HN 0.908 nan 8.190 nan 0.000 0.444 120 M N 2.473 122.124 119.600 0.085 0.000 2.777 120 M HA 0.490 5.216 4.480 0.409 0.000 0.307 120 M C 0.117 176.591 176.300 0.289 0.000 1.228 120 M CA -0.671 54.704 55.300 0.125 0.000 0.871 120 M CB 1.994 34.662 32.600 0.114 0.000 1.721 120 M HN 0.681 nan 8.290 nan 0.000 0.487 121 E N 0.812 121.170 120.200 0.263 0.000 2.414 121 E HA -0.063 4.532 4.350 0.409 0.000 0.263 121 E C -1.530 175.244 176.600 0.290 0.000 1.000 121 E CA -0.076 56.510 56.400 0.310 0.000 0.914 121 E CB 0.594 30.401 29.700 0.179 0.000 0.948 121 E HN 0.452 nan 8.360 nan 0.000 0.444 122 Y N 4.790 125.182 120.300 0.155 0.000 2.436 122 Y HA 0.256 5.061 4.550 0.426 0.000 0.336 122 Y C -0.983 174.965 175.900 0.080 0.000 1.049 122 Y CA -0.584 57.582 58.100 0.108 0.000 1.294 122 Y CB 0.633 39.155 38.460 0.104 0.000 1.179 122 Y HN 0.235 nan 8.280 nan 0.000 0.520 123 V N 10.300 130.006 119.914 -0.345 0.000 2.311 123 V HA 0.245 4.611 4.120 0.409 0.000 0.275 123 V C -1.745 174.050 176.094 -0.497 0.000 1.022 123 V CA -1.281 60.832 62.300 -0.311 0.000 0.830 123 V CB 1.253 33.047 31.823 -0.049 0.000 1.012 123 V HN 0.745 nan 8.190 nan 0.000 0.452 124 P HA 0.081 nan 4.420 nan 0.000 0.240 124 P C 1.366 178.509 177.300 -0.263 0.000 1.190 124 P CA 0.537 63.280 63.100 -0.594 0.000 0.781 124 P CB 0.528 31.659 31.700 -0.948 0.000 0.931 125 G N -0.241 108.421 108.800 -0.231 0.000 2.744 125 G HA2 0.320 4.525 3.960 0.409 0.000 0.211 125 G HA3 0.320 4.525 3.960 0.409 0.000 0.211 125 G C 0.804 175.664 174.900 -0.067 0.000 1.143 125 G CA 0.471 45.492 45.100 -0.133 0.000 0.788 125 G HN 0.615 nan 8.290 nan 0.000 0.534 126 G N -0.455 108.151 108.800 -0.324 0.000 2.712 126 G HA2 -0.142 4.063 3.960 0.409 0.000 0.683 126 G HA3 -0.142 4.063 3.960 0.409 0.000 0.683 126 G C -0.494 174.402 174.900 -0.007 0.000 1.320 126 G CA -0.574 44.183 45.100 -0.572 0.000 0.847 126 G HN 0.408 nan 8.290 nan 0.000 0.553 127 E N -0.062 120.175 120.200 0.062 0.000 2.373 127 E HA 0.290 4.886 4.350 0.409 0.000 0.267 127 E C 1.714 178.461 176.600 0.245 0.000 1.032 127 E CA -0.040 56.483 56.400 0.203 0.000 0.889 127 E CB 1.049 30.904 29.700 0.259 0.000 0.984 127 E HN 0.569 nan 8.360 nan 0.000 0.425 128 M N 3.873 123.614 119.600 0.235 0.000 2.149 128 M HA -0.194 4.531 4.480 0.409 0.000 0.261 128 M C 1.748 178.191 176.300 0.237 0.000 1.064 128 M CA 1.552 56.999 55.300 0.245 0.000 1.102 128 M CB -0.116 32.545 32.600 0.102 0.000 1.369 128 M HN 0.717 nan 8.290 nan 0.000 0.408 129 F N 0.936 120.936 119.950 0.084 0.000 2.063 129 F HA -0.335 4.433 4.527 0.403 0.000 0.298 129 F C 2.208 178.012 175.800 0.006 0.000 1.105 129 F CA 2.508 60.533 58.000 0.043 0.000 1.215 129 F CB -0.729 38.299 39.000 0.047 0.000 0.972 129 F HN 0.201 nan 8.300 nan 0.000 0.483 130 S N -0.557 115.170 115.700 0.045 0.000 2.356 130 S HA -0.230 4.485 4.470 0.409 0.000 0.223 130 S C 1.859 176.310 174.600 -0.249 0.000 1.032 130 S CA 1.387 59.501 58.200 -0.143 0.000 1.005 130 S CB -0.698 62.386 63.200 -0.193 0.000 0.867 130 S HN 0.547 nan 8.310 nan 0.000 0.449 131 H N 0.395 119.462 119.070 -0.004 0.000 2.357 131 H HA 0.034 4.834 4.556 0.407 0.000 0.301 131 H C 2.243 177.537 175.328 -0.057 0.000 1.082 131 H CA 1.153 57.197 56.048 -0.007 0.000 1.342 131 H CB -0.661 29.131 29.762 0.049 0.000 1.389 131 H HN 0.223 nan 8.280 nan 0.000 0.511 132 L N 1.273 122.478 121.223 -0.029 0.000 2.046 132 L HA -0.140 4.446 4.340 0.409 0.000 0.208 132 L C 2.418 179.067 176.870 -0.367 0.000 1.077 132 L CA 1.471 56.075 54.840 -0.393 0.000 0.747 132 L CB -0.253 41.501 42.059 -0.509 0.000 0.896 132 L HN -0.021 nan 8.230 nan 0.000 0.432 133 R N -0.559 119.698 120.500 -0.405 0.000 2.092 133 R HA -0.108 4.478 4.340 0.409 0.000 0.231 133 R C 2.367 178.539 176.300 -0.213 0.000 1.119 133 R CA 1.354 57.237 56.100 -0.362 0.000 0.970 133 R CB -0.651 29.356 30.300 -0.489 0.000 0.864 133 R HN 0.451 nan 8.270 nan 0.000 0.440 134 R N 0.693 121.093 120.500 -0.167 0.000 2.066 134 R HA -0.009 4.577 4.340 0.409 0.000 0.232 134 R C 2.193 178.450 176.300 -0.072 0.000 1.131 134 R CA 1.300 57.344 56.100 -0.093 0.000 0.955 134 R CB -0.176 30.090 30.300 -0.057 0.000 0.851 134 R HN 0.118 nan 8.270 nan 0.000 0.432 135 I N -0.543 119.984 120.570 -0.071 0.000 2.617 135 I HA 0.024 4.440 4.170 0.409 0.000 0.256 135 I C 1.717 177.785 176.117 -0.081 0.000 1.167 135 I CA 0.989 62.261 61.300 -0.048 0.000 1.469 135 I CB 0.125 38.131 38.000 0.011 0.000 1.098 135 I HN 0.676 nan 8.210 nan 0.000 0.436 136 G N 1.600 110.315 108.800 -0.141 0.000 4.024 136 G HA2 -0.233 3.972 3.960 0.409 0.000 0.206 136 G HA3 -0.233 3.972 3.960 0.409 0.000 0.206 136 G C 0.458 175.236 174.900 -0.204 0.000 1.608 136 G CA 0.078 45.095 45.100 -0.138 0.000 1.221 136 G HN 0.451 nan 8.290 nan 0.000 0.623 137 R N -0.647 119.735 120.500 -0.198 0.000 2.764 137 R HA 0.732 5.318 4.340 0.409 0.000 0.270 137 R C -1.341 174.870 176.300 -0.148 0.000 1.014 137 R CA -0.976 54.966 56.100 -0.264 0.000 0.904 137 R CB 0.870 31.096 30.300 -0.123 0.000 1.236 137 R HN 0.269 nan 8.270 nan 0.000 0.466 138 F N 0.965 120.837 119.950 -0.129 0.000 2.397 138 F HA 0.378 5.151 4.527 0.410 0.000 0.331 138 F C 1.066 176.818 175.800 -0.079 0.000 1.090 138 F CA -1.066 56.815 58.000 -0.198 0.000 1.065 138 F CB 1.713 40.472 39.000 -0.401 0.000 1.184 138 F HN 0.726 nan 8.300 nan 0.000 0.499 139 S N 0.794 116.598 115.700 0.173 0.000 2.589 139 S HA 0.093 4.809 4.470 0.409 0.000 0.265 139 S C 0.976 175.641 174.600 0.109 0.000 1.342 139 S CA -0.483 57.775 58.200 0.096 0.000 1.005 139 S CB 0.624 63.858 63.200 0.057 0.000 0.909 139 S HN 0.699 nan 8.310 nan 0.000 0.555 140 E N 1.401 121.650 120.200 0.081 0.000 2.058 140 E HA -0.119 4.476 4.350 0.409 0.000 0.194 140 E C -0.750 175.849 176.600 -0.001 0.000 0.997 140 E CA 1.552 58.029 56.400 0.127 0.000 0.801 140 E CB -1.402 28.402 29.700 0.173 0.000 0.746 140 E HN 0.605 nan 8.360 nan 0.000 0.450 141 P HA -0.180 nan 4.420 nan 0.000 0.216 141 P C 1.036 178.255 177.300 -0.135 0.000 1.150 141 P CA 1.322 64.312 63.100 -0.183 0.000 0.837 141 P CB -0.064 31.532 31.700 -0.172 0.000 0.786 142 H N -0.686 118.263 119.070 -0.202 0.000 2.326 142 H HA -0.021 4.777 4.556 0.403 0.000 0.301 142 H C 1.876 177.041 175.328 -0.271 0.000 1.081 142 H CA 1.114 56.966 56.048 -0.327 0.000 1.334 142 H CB -0.085 29.498 29.762 -0.297 0.000 1.385 142 H HN -0.005 nan 8.280 nan 0.000 0.504 143 A N 1.155 124.052 122.820 0.128 0.000 1.930 143 A HA -0.153 4.413 4.320 0.409 0.000 0.217 143 A C 2.367 180.108 177.584 0.261 0.000 1.175 143 A CA 1.322 53.525 52.037 0.276 0.000 0.627 143 A CB -0.564 18.634 19.000 0.329 0.000 0.815 143 A HN 0.476 nan 8.150 nan 0.000 0.443 144 R N -1.518 119.021 120.500 0.064 0.000 2.092 144 R HA -0.138 4.448 4.340 0.409 0.000 0.231 144 R C 1.937 178.214 176.300 -0.037 0.000 1.119 144 R CA 1.679 57.669 56.100 -0.182 0.000 0.970 144 R CB -0.452 29.343 30.300 -0.843 0.000 0.864 144 R HN 0.486 nan 8.270 nan 0.000 0.440 145 F N 0.746 120.538 119.950 -0.263 0.000 2.095 145 F HA -0.250 4.534 4.527 0.428 0.000 0.298 145 F C 1.428 177.110 175.800 -0.197 0.000 1.104 145 F CA 1.525 59.330 58.000 -0.326 0.000 1.232 145 F CB -0.430 38.258 39.000 -0.521 0.000 0.987 145 F HN -0.012 nan 8.300 nan 0.000 0.475 146 Y N 0.493 120.733 120.300 -0.099 0.000 2.163 146 Y HA 0.003 4.793 4.550 0.400 0.000 0.288 146 Y C 2.691 178.532 175.900 -0.098 0.000 1.136 146 Y CA 0.654 58.644 58.100 -0.183 0.000 1.147 146 Y CB -1.674 36.807 38.460 0.036 0.000 0.987 146 Y HN 0.163 nan 8.280 nan 0.000 0.509 147 A N 0.263 123.243 122.820 0.266 0.000 1.940 147 A HA -0.165 4.400 4.320 0.409 0.000 0.219 147 A C 2.511 180.273 177.584 0.297 0.000 1.176 147 A CA 2.036 54.275 52.037 0.337 0.000 0.631 147 A CB -1.206 18.134 19.000 0.566 0.000 0.814 147 A HN 0.398 nan 8.150 nan 0.000 0.446 148 A N -0.658 122.283 122.820 0.202 0.000 1.902 148 A HA -0.231 4.335 4.320 0.409 0.000 0.217 148 A C 2.105 179.729 177.584 0.067 0.000 1.181 148 A CA 1.711 53.804 52.037 0.094 0.000 0.623 148 A CB -0.583 18.253 19.000 -0.273 0.000 0.818 148 A HN 0.674 nan 8.150 nan 0.000 0.443 149 Q N -0.645 119.020 119.800 -0.225 0.000 2.084 149 Q HA -0.127 4.458 4.340 0.409 0.000 0.202 149 Q C 1.926 177.812 176.000 -0.189 0.000 0.978 149 Q CA 1.327 56.839 55.803 -0.485 0.000 0.844 149 Q CB -0.275 27.897 28.738 -0.945 0.000 0.898 149 Q HN 0.603 nan 8.270 nan 0.000 0.426 150 I N 0.067 120.548 120.570 -0.147 0.000 2.315 150 I HA -0.175 4.241 4.170 0.409 0.000 0.248 150 I C 2.264 178.249 176.117 -0.220 0.000 1.117 150 I CA 0.904 62.038 61.300 -0.277 0.000 1.404 150 I CB -1.057 36.740 38.000 -0.338 0.000 1.071 150 I HN 0.056 nan 8.210 nan 0.000 0.419 151 V N 1.178 121.143 119.914 0.085 0.000 2.332 151 V HA -0.259 4.107 4.120 0.409 0.000 0.248 151 V C 2.586 178.818 176.094 0.230 0.000 1.055 151 V CA 1.616 64.072 62.300 0.261 0.000 1.038 151 V CB -0.509 31.450 31.823 0.227 0.000 0.651 151 V HN 0.325 nan 8.190 nan 0.000 0.450 152 L N -0.699 120.683 121.223 0.264 0.000 2.109 152 L HA -0.116 4.470 4.340 0.409 0.000 0.207 152 L C 2.610 179.662 176.870 0.303 0.000 1.086 152 L CA 1.632 56.682 54.840 0.349 0.000 0.760 152 L CB -0.939 41.483 42.059 0.605 0.000 0.910 152 L HN 0.336 nan 8.230 nan 0.000 0.437 153 T N -0.106 114.632 114.554 0.307 0.000 2.684 153 T HA -0.158 4.438 4.350 0.409 0.000 0.267 153 T C 1.670 176.402 174.700 0.053 0.000 1.036 153 T CA 1.378 63.554 62.100 0.128 0.000 1.148 153 T CB -0.243 68.729 68.868 0.172 0.000 0.863 153 T HN 0.069 nan 8.240 nan 0.000 0.436 154 F N 1.397 121.220 119.950 -0.211 0.000 2.206 154 F HA 0.103 4.884 4.527 0.424 0.000 0.298 154 F C 2.448 177.975 175.800 -0.456 0.000 1.090 154 F CA 0.105 57.747 58.000 -0.597 0.000 1.323 154 F CB -1.013 37.398 39.000 -0.982 0.000 1.028 154 F HN 0.281 nan 8.300 nan 0.000 0.492 155 E N -0.544 119.728 120.200 0.121 0.000 2.070 155 E HA -0.314 4.281 4.350 0.409 0.000 0.197 155 E C 2.272 178.889 176.600 0.028 0.000 1.004 155 E CA 1.633 58.109 56.400 0.127 0.000 0.805 155 E CB -0.466 29.308 29.700 0.124 0.000 0.744 155 E HN 0.440 nan 8.360 nan 0.000 0.451 156 Y N 0.957 121.136 120.300 -0.202 0.000 2.109 156 Y HA -0.183 4.627 4.550 0.434 0.000 0.285 156 Y C 1.979 177.739 175.900 -0.234 0.000 1.131 156 Y CA 1.810 59.729 58.100 -0.302 0.000 1.121 156 Y CB -0.373 37.580 38.460 -0.845 0.000 0.987 156 Y HN 0.010 nan 8.280 nan 0.000 0.495 157 L N -0.607 120.472 121.223 -0.240 0.000 2.012 157 L HA -0.274 4.312 4.340 0.409 0.000 0.210 157 L C 2.493 179.247 176.870 -0.194 0.000 1.073 157 L CA 1.538 56.224 54.840 -0.258 0.000 0.748 157 L CB -0.857 41.186 42.059 -0.026 0.000 0.891 157 L HN 0.324 nan 8.230 nan 0.000 0.431 158 H N -0.577 118.385 119.070 -0.180 0.000 2.423 158 H HA -0.095 4.712 4.556 0.418 0.000 0.297 158 H C 2.605 177.830 175.328 -0.171 0.000 1.075 158 H CA 1.289 57.244 56.048 -0.154 0.000 1.342 158 H CB -0.446 29.285 29.762 -0.051 0.000 1.395 158 H HN 0.387 nan 8.280 nan 0.000 0.530 159 S N 0.417 116.071 115.700 -0.076 0.000 2.442 159 S HA -0.066 4.649 4.470 0.409 0.000 0.236 159 S C 1.707 176.154 174.600 -0.255 0.000 1.007 159 S CA 0.663 58.780 58.200 -0.138 0.000 0.965 159 S CB -0.504 62.619 63.200 -0.128 0.000 0.773 159 S HN 0.359 nan 8.310 nan 0.000 0.504 160 L N 1.348 122.322 121.223 -0.414 0.000 2.629 160 L HA 0.242 4.828 4.340 0.409 0.000 0.230 160 L C -0.204 176.405 176.870 -0.434 0.000 1.151 160 L CA -0.005 54.493 54.840 -0.570 0.000 0.924 160 L CB -0.574 40.847 42.059 -1.062 0.000 1.137 160 L HN 0.176 nan 8.230 nan 0.000 0.457 161 D N 0.211 120.452 120.400 -0.266 0.000 2.945 161 D HA -0.172 4.713 4.640 0.409 0.000 0.225 161 D C -0.077 176.113 176.300 -0.183 0.000 1.158 161 D CA 0.775 54.656 54.000 -0.198 0.000 0.805 161 D CB -1.403 39.285 40.800 -0.186 0.000 1.098 161 D HN 0.314 nan 8.370 nan 0.000 0.426 162 L N 0.490 121.614 121.223 -0.166 0.000 2.309 162 L HA 0.560 5.145 4.340 0.409 0.000 0.282 162 L C 0.843 177.712 176.870 -0.003 0.000 1.036 162 L CA -0.774 54.022 54.840 -0.073 0.000 0.806 162 L CB 1.479 43.505 42.059 -0.055 0.000 1.220 162 L HN -0.116 nan 8.230 nan 0.000 0.429 163 I N 1.276 121.843 120.570 -0.004 0.000 2.493 163 I HA 0.170 4.585 4.170 0.409 0.000 0.298 163 I C -0.074 176.071 176.117 0.047 0.000 0.998 163 I CA -0.514 60.774 61.300 -0.020 0.000 1.137 163 I CB 1.968 39.929 38.000 -0.064 0.000 1.310 163 I HN 0.586 nan 8.210 nan 0.000 0.445 164 Y N 4.999 125.217 120.300 -0.137 0.000 2.266 164 Y HA 0.150 4.963 4.550 0.437 0.000 0.294 164 Y C 1.446 177.307 175.900 -0.064 0.000 1.127 164 Y CA 0.766 58.781 58.100 -0.142 0.000 1.140 164 Y CB 0.293 38.648 38.460 -0.176 0.000 1.071 164 Y HN 0.557 nan 8.280 nan 0.000 0.525 165 R N -0.373 119.989 120.500 -0.229 0.000 3.922 165 R HA -0.221 4.365 4.340 0.409 0.000 0.447 165 R C -0.595 175.579 176.300 -0.211 0.000 1.035 165 R CA 1.158 57.150 56.100 -0.181 0.000 1.289 165 R CB -2.086 28.155 30.300 -0.097 0.000 1.906 165 R HN 0.393 nan 8.270 nan 0.000 0.540 166 D N 0.282 120.380 120.400 -0.505 0.000 2.865 166 D HA 0.156 5.041 4.640 0.409 0.000 0.347 166 D C -0.846 175.427 176.300 -0.044 0.000 1.498 166 D CA -0.436 53.419 54.000 -0.242 0.000 0.787 166 D CB 0.375 41.044 40.800 -0.217 0.000 1.190 166 D HN 0.042 nan 8.370 nan 0.000 0.445 167 L N 2.265 123.617 121.223 0.216 0.000 2.513 167 L HA 0.268 4.854 4.340 0.409 0.000 0.272 167 L C -0.086 176.685 176.870 -0.165 0.000 1.187 167 L CA 0.906 55.930 54.840 0.306 0.000 0.895 167 L CB -0.156 42.178 42.059 0.457 0.000 1.147 167 L HN 0.196 nan 8.230 nan 0.000 0.483 168 K N 2.985 123.263 120.400 -0.203 0.000 2.660 168 K HA 0.393 4.959 4.320 0.409 0.000 0.285 168 K C -2.813 173.738 176.600 -0.082 0.000 0.997 168 K CA -1.388 54.619 56.287 -0.467 0.000 0.861 168 K CB 0.660 32.832 32.500 -0.547 0.000 1.469 168 K HN 0.043 nan 8.250 nan 0.000 0.395 169 P HA -0.158 nan 4.420 nan 0.000 0.219 169 P C 0.359 177.776 177.300 0.194 0.000 1.146 169 P CA 1.296 64.490 63.100 0.157 0.000 0.808 169 P CB 0.160 32.006 31.700 0.244 0.000 0.779 170 E N -0.813 119.470 120.200 0.138 0.000 2.204 170 E HA -0.121 4.475 4.350 0.409 0.000 0.195 170 E C 1.211 177.857 176.600 0.077 0.000 0.990 170 E CA 0.865 57.296 56.400 0.052 0.000 0.821 170 E CB -0.655 28.967 29.700 -0.131 0.000 0.750 170 E HN 0.246 nan 8.360 nan 0.000 0.477 171 N N -0.237 118.510 118.700 0.078 0.000 2.270 171 N HA 0.119 5.104 4.740 0.409 0.000 0.198 171 N C -0.694 174.893 175.510 0.127 0.000 1.117 171 N CA 0.184 53.301 53.050 0.113 0.000 0.845 171 N CB 0.524 39.096 38.487 0.141 0.000 0.980 171 N HN 0.107 nan 8.380 nan 0.000 0.486 172 L N 1.302 122.591 121.223 0.110 0.000 2.305 172 L HA 0.487 5.072 4.340 0.409 0.000 0.284 172 L C -0.337 176.597 176.870 0.106 0.000 1.013 172 L CA -0.518 54.372 54.840 0.083 0.000 0.819 172 L CB 1.658 43.732 42.059 0.024 0.000 1.227 172 L HN -0.249 nan 8.230 nan 0.000 0.417 173 L N 4.027 125.320 121.223 0.116 0.000 2.334 173 L HA 0.595 5.181 4.340 0.409 0.000 0.272 173 L C -0.264 176.659 176.870 0.088 0.000 1.020 173 L CA -0.748 54.172 54.840 0.133 0.000 0.812 173 L CB 2.258 44.417 42.059 0.167 0.000 1.264 173 L HN 0.464 nan 8.230 nan 0.000 0.439 174 I N 1.397 122.016 120.570 0.081 0.000 2.336 174 I HA 0.181 4.596 4.170 0.409 0.000 0.292 174 I C -0.361 175.759 176.117 0.004 0.000 0.991 174 I CA -0.700 60.633 61.300 0.054 0.000 1.227 174 I CB 1.617 39.655 38.000 0.063 0.000 1.366 174 I HN 0.645 nan 8.210 nan 0.000 0.466 175 D N 4.396 124.810 120.400 0.023 0.000 2.478 175 D HA 0.084 4.970 4.640 0.409 0.000 0.269 175 D C 0.625 176.871 176.300 -0.090 0.000 1.232 175 D CA -0.387 53.589 54.000 -0.040 0.000 1.059 175 D CB 0.619 41.427 40.800 0.014 0.000 1.104 175 D HN 0.474 nan 8.370 nan 0.000 0.566 176 Q N -1.241 118.476 119.800 -0.139 0.000 2.226 176 Q HA -0.158 4.428 4.340 0.409 0.000 0.204 176 Q C 1.581 177.550 176.000 -0.051 0.000 0.975 176 Q CA 1.269 56.991 55.803 -0.134 0.000 0.866 176 Q CB -0.088 28.580 28.738 -0.117 0.000 0.915 176 Q HN 0.536 nan 8.270 nan 0.000 0.440 177 Q N -1.202 118.612 119.800 0.024 0.000 2.360 177 Q HA 0.095 4.681 4.340 0.409 0.000 0.202 177 Q C 0.730 176.830 176.000 0.168 0.000 0.915 177 Q CA 0.418 56.284 55.803 0.105 0.000 0.943 177 Q CB 0.852 29.686 28.738 0.161 0.000 1.064 177 Q HN 0.525 nan 8.270 nan 0.000 0.511 178 G N 0.362 109.212 108.800 0.083 0.000 2.159 178 G HA2 -0.290 3.916 3.960 0.409 0.000 0.256 178 G HA3 -0.290 3.916 3.960 0.409 0.000 0.256 178 G C -0.282 174.759 174.900 0.234 0.000 0.977 178 G CA -0.084 45.050 45.100 0.056 0.000 0.652 178 G HN 0.274 nan 8.290 nan 0.000 0.531 179 Y N -0.278 120.139 120.300 0.195 0.000 2.326 179 Y HA 0.658 5.416 4.550 0.348 0.000 0.324 179 Y C 1.057 177.030 175.900 0.122 0.000 1.291 179 Y CA -1.245 56.974 58.100 0.197 0.000 1.348 179 Y CB 0.545 39.112 38.460 0.179 0.000 1.294 179 Y HN 0.025 nan 8.280 nan 0.000 0.525 180 I N 2.109 122.792 120.570 0.187 0.000 2.472 180 I HA 0.164 4.580 4.170 0.409 0.000 0.290 180 I C -0.269 175.963 176.117 0.191 0.000 1.016 180 I CA -1.063 60.289 61.300 0.086 0.000 1.348 180 I CB 0.724 38.690 38.000 -0.058 0.000 1.417 180 I HN 0.478 nan 8.210 nan 0.000 0.521 181 Q N 4.904 124.795 119.800 0.151 0.000 2.321 181 Q HA 0.454 5.039 4.340 0.409 0.000 0.270 181 Q C -1.066 175.028 176.000 0.157 0.000 1.032 181 Q CA -0.799 55.111 55.803 0.178 0.000 0.784 181 Q CB 2.887 31.712 28.738 0.146 0.000 1.264 181 Q HN 0.305 nan 8.270 nan 0.000 0.448 182 V N 2.247 122.270 119.914 0.181 0.000 2.461 182 V HA 0.327 4.693 4.120 0.409 0.000 0.275 182 V C 0.559 176.827 176.094 0.289 0.000 1.047 182 V CA 0.078 62.469 62.300 0.153 0.000 0.955 182 V CB 1.229 33.070 31.823 0.029 0.000 0.988 182 V HN 0.795 nan 8.190 nan 0.000 0.471 183 T N 2.282 117.000 114.554 0.274 0.000 2.807 183 T HA 0.432 5.028 4.350 0.409 0.000 0.277 183 T C -0.581 174.344 174.700 0.375 0.000 1.006 183 T CA -0.289 62.020 62.100 0.348 0.000 1.006 183 T CB 1.254 70.266 68.868 0.239 0.000 1.274 183 T HN 0.857 nan 8.240 nan 0.000 0.569 184 D N 0.218 120.829 120.400 0.352 0.000 4.028 184 D HA -0.159 4.726 4.640 0.409 0.000 0.233 184 D C -0.704 175.761 176.300 0.275 0.000 1.080 184 D CA 0.500 54.654 54.000 0.257 0.000 1.181 184 D CB -0.905 39.956 40.800 0.102 0.000 0.815 184 D HN 0.445 nan 8.370 nan 0.000 0.401 185 F N 0.953 120.990 119.950 0.145 0.000 2.684 185 F HA 0.335 5.089 4.527 0.380 0.000 0.298 185 F C 2.151 177.964 175.800 0.021 0.000 1.120 185 F CA 0.176 58.276 58.000 0.166 0.000 1.332 185 F CB 0.608 39.739 39.000 0.219 0.000 0.986 185 F HN 0.394 nan 8.300 nan 0.000 0.524 186 G N -0.179 108.610 108.800 -0.018 0.000 2.462 186 G HA2 -0.268 3.937 3.960 0.409 0.000 0.220 186 G HA3 -0.268 3.937 3.960 0.409 0.000 0.220 186 G C 1.129 175.862 174.900 -0.278 0.000 1.121 186 G CA 0.898 45.883 45.100 -0.191 0.000 0.758 186 G HN 0.288 nan 8.290 nan 0.000 0.559 187 F N 0.981 120.847 119.950 -0.141 0.000 2.661 187 F HA 0.604 5.377 4.527 0.410 0.000 0.306 187 F C 1.363 177.054 175.800 -0.181 0.000 1.094 187 F CA -1.327 56.501 58.000 -0.287 0.000 1.254 187 F CB -0.194 38.619 39.000 -0.312 0.000 1.040 187 F HN 0.149 nan 8.300 nan 0.000 0.562 188 A N 1.302 124.170 122.820 0.080 0.000 2.425 188 A HA 0.462 5.027 4.320 0.409 0.000 0.249 188 A C 0.265 177.970 177.584 0.201 0.000 1.084 188 A CA -0.018 52.112 52.037 0.155 0.000 0.781 188 A CB 0.321 19.533 19.000 0.353 0.000 1.019 188 A HN 0.298 nan 8.150 nan 0.000 0.490 189 K N 1.048 121.546 120.400 0.163 0.000 2.523 189 K HA 0.412 4.978 4.320 0.409 0.000 0.257 189 K C -0.896 175.764 176.600 0.099 0.000 0.932 189 K CA -0.619 55.765 56.287 0.161 0.000 0.812 189 K CB 1.674 34.246 32.500 0.121 0.000 1.326 189 K HN 0.759 nan 8.250 nan 0.000 0.433 190 R N 3.279 123.843 120.500 0.106 0.000 2.198 190 R HA 0.417 5.003 4.340 0.409 0.000 0.339 190 R C -1.342 174.956 176.300 -0.004 0.000 1.020 190 R CA -0.423 55.659 56.100 -0.030 0.000 0.864 190 R CB 0.664 30.827 30.300 -0.228 0.000 1.105 190 R HN 0.347 nan 8.270 nan 0.000 0.463 191 V N 2.821 122.707 119.914 -0.046 0.000 2.851 191 V HA 0.367 4.732 4.120 0.409 0.000 0.307 191 V C -0.828 175.226 176.094 -0.067 0.000 1.129 191 V CA -1.230 61.049 62.300 -0.035 0.000 0.932 191 V CB 2.002 33.795 31.823 -0.051 0.000 1.024 191 V HN 0.643 nan 8.190 nan 0.000 0.426 192 K N 2.907 123.278 120.400 -0.048 0.000 2.234 192 K HA 0.757 5.322 4.320 0.409 0.000 0.277 192 K C 0.523 177.095 176.600 -0.046 0.000 1.038 192 K CA 0.341 56.596 56.287 -0.053 0.000 0.888 192 K CB 1.621 34.098 32.500 -0.038 0.000 1.091 192 K HN 1.410 nan 8.250 nan 0.000 0.467 193 G N 2.463 111.224 108.800 -0.065 0.000 2.447 193 G HA2 -0.180 4.025 3.960 0.409 0.000 0.220 193 G HA3 -0.180 4.025 3.960 0.409 0.000 0.220 193 G C -1.030 173.798 174.900 -0.120 0.000 1.261 193 G CA -0.927 44.136 45.100 -0.062 0.000 1.000 193 G HN 0.551 nan 8.290 nan 0.000 0.515 194 R N -0.622 119.798 120.500 -0.134 0.000 2.573 194 R HA 0.748 5.334 4.340 0.409 0.000 0.272 194 R C -0.046 176.035 176.300 -0.366 0.000 1.009 194 R CA 0.084 55.991 56.100 -0.321 0.000 1.059 194 R CB 1.675 31.743 30.300 -0.386 0.000 1.112 194 R HN 0.697 nan 8.270 nan 0.000 0.517 195 T N -0.045 114.079 114.554 -0.718 0.000 2.865 195 T HA 0.601 5.197 4.350 0.409 0.000 0.294 195 T C -1.618 172.476 174.700 -1.011 0.000 1.119 195 T CA -0.578 61.169 62.100 -0.588 0.000 1.007 195 T CB 0.755 69.380 68.868 -0.405 0.000 1.225 195 T HN 0.474 nan 8.240 nan 0.000 0.515 199 C N 1.458 120.596 119.300 -0.270 0.000 3.239 199 C HA 1.041 5.746 4.460 0.409 0.000 0.317 199 C C 0.376 175.081 174.990 -0.476 0.000 1.310 199 C CA 0.320 58.998 59.018 -0.566 0.000 1.371 199 C CB 1.139 28.164 27.740 -1.192 0.000 1.714 199 C HN 1.761 nan 8.230 nan 0.000 0.473 200 G N 0.970 109.525 108.800 -0.408 0.000 2.280 200 G HA2 0.436 4.642 3.960 0.409 0.000 0.277 200 G HA3 0.436 4.642 3.960 0.409 0.000 0.277 200 G C -0.924 174.031 174.900 0.092 0.000 1.288 200 G CA -0.014 45.050 45.100 -0.059 0.000 1.075 200 G HN 1.370 nan 8.290 nan 0.000 0.480 201 T N 2.444 117.087 114.554 0.148 0.000 2.824 201 T HA 0.597 5.193 4.350 0.409 0.000 0.282 201 T C -1.577 173.281 174.700 0.264 0.000 0.993 201 T CA -0.706 61.515 62.100 0.201 0.000 0.967 201 T CB 2.457 71.440 68.868 0.192 0.000 0.960 201 T HN 0.259 nan 8.240 nan 0.000 0.441 202 P HA -0.140 nan 4.420 nan 0.000 0.216 202 P C 1.196 178.676 177.300 0.299 0.000 1.157 202 P CA 1.162 64.454 63.100 0.320 0.000 0.880 202 P CB 0.281 32.097 31.700 0.194 0.000 0.791 203 E N -2.340 118.040 120.200 0.300 0.000 2.204 203 E HA -0.169 4.427 4.350 0.409 0.000 0.195 203 E C 1.282 177.978 176.600 0.159 0.000 0.990 203 E CA 1.102 57.654 56.400 0.252 0.000 0.821 203 E CB -0.624 29.236 29.700 0.265 0.000 0.750 203 E HN 0.448 nan 8.360 nan 0.000 0.477 204 Y N -0.497 119.964 120.300 0.268 0.000 2.458 204 Y HA 0.236 5.035 4.550 0.414 0.000 0.256 204 Y C 0.247 176.325 175.900 0.297 0.000 1.159 204 Y CA -0.292 57.994 58.100 0.310 0.000 1.261 204 Y CB 0.390 38.996 38.460 0.243 0.000 1.119 204 Y HN -0.112 nan 8.280 nan 0.000 0.524 205 L N 1.045 122.415 121.223 0.245 0.000 2.455 205 L HA 0.233 4.819 4.340 0.409 0.000 0.272 205 L C 0.735 177.428 176.870 -0.294 0.000 1.174 205 L CA -0.564 54.264 54.840 -0.020 0.000 0.869 205 L CB 0.376 42.377 42.059 -0.095 0.000 1.130 205 L HN 0.094 nan 8.230 nan 0.000 0.474 206 A N 6.128 128.590 122.820 -0.596 0.000 2.386 206 A HA 0.340 4.906 4.320 0.409 0.000 0.248 206 A C -1.432 175.614 177.584 -0.897 0.000 1.082 206 A CA -1.178 50.124 52.037 -1.225 0.000 0.789 206 A CB 0.057 18.548 19.000 -0.848 0.000 1.025 206 A HN 0.615 nan 8.150 nan 0.000 0.490 207 P HA -0.214 nan 4.420 nan 0.000 0.216 207 P C 1.188 178.235 177.300 -0.423 0.000 1.150 207 P CA 1.676 64.420 63.100 -0.593 0.000 0.837 207 P CB -0.006 31.381 31.700 -0.521 0.000 0.786 208 E N 0.359 120.319 120.200 -0.400 0.000 2.204 208 E HA -0.155 4.441 4.350 0.409 0.000 0.195 208 E C 2.026 178.454 176.600 -0.287 0.000 0.990 208 E CA 1.083 57.318 56.400 -0.275 0.000 0.821 208 E CB -1.205 28.370 29.700 -0.208 0.000 0.750 208 E HN 0.302 nan 8.360 nan 0.000 0.477 209 I N 0.924 121.222 120.570 -0.453 0.000 2.202 209 I HA -0.213 4.203 4.170 0.409 0.000 0.242 209 I C 2.663 178.590 176.117 -0.316 0.000 1.091 209 I CA 0.961 61.980 61.300 -0.468 0.000 1.368 209 I CB -0.268 37.332 38.000 -0.667 0.000 1.058 209 I HN -0.000 nan 8.210 nan 0.000 0.410 210 I N 0.613 120.963 120.570 -0.367 0.000 2.226 210 I HA -0.259 4.156 4.170 0.409 0.000 0.245 210 I C 2.019 177.994 176.117 -0.237 0.000 1.100 210 I CA 1.393 62.471 61.300 -0.371 0.000 1.374 210 I CB -0.157 37.592 38.000 -0.420 0.000 1.057 210 I HN 0.179 nan 8.210 nan 0.000 0.413 211 L N 0.319 121.428 121.223 -0.190 0.000 2.627 211 L HA 0.069 4.654 4.340 0.409 0.000 0.233 211 L C 0.623 177.465 176.870 -0.046 0.000 1.144 211 L CA -0.027 54.746 54.840 -0.112 0.000 0.892 211 L CB -0.437 41.556 42.059 -0.110 0.000 1.039 211 L HN 0.204 nan 8.230 nan 0.000 0.442 212 S N -0.189 115.494 115.700 -0.029 0.000 3.631 212 S HA -0.210 4.506 4.470 0.409 0.000 0.366 212 S C 1.059 175.767 174.600 0.181 0.000 0.993 212 S CA 0.731 58.985 58.200 0.090 0.000 1.167 212 S CB -1.215 62.043 63.200 0.096 0.000 0.909 212 S HN 0.530 nan 8.310 nan 0.000 0.478 213 K N 0.789 121.226 120.400 0.060 0.000 2.367 213 K HA 0.348 4.913 4.320 0.409 0.000 0.194 213 K C 1.055 177.442 176.600 -0.355 0.000 1.027 213 K CA 0.491 56.784 56.287 0.010 0.000 1.075 213 K CB 0.548 33.016 32.500 -0.053 0.000 0.845 213 K HN 0.828 nan 8.250 nan 0.000 0.529 214 G N 1.656 109.966 108.800 -0.817 0.000 2.999 214 G HA2 -0.228 3.978 3.960 0.409 0.000 0.686 214 G HA3 -0.228 3.978 3.960 0.409 0.000 0.686 214 G C -0.913 173.575 174.900 -0.688 0.000 1.057 214 G CA -0.376 43.692 45.100 -1.720 0.000 0.784 214 G HN 0.271 nan 8.290 nan 0.000 0.575 215 Y N 0.311 120.209 120.300 -0.669 0.000 2.655 215 Y HA 0.853 5.648 4.550 0.408 0.000 0.336 215 Y C -0.228 175.485 175.900 -0.312 0.000 1.154 215 Y CA -0.978 56.887 58.100 -0.392 0.000 1.055 215 Y CB 0.998 39.269 38.460 -0.316 0.000 1.295 215 Y HN 1.089 nan 8.280 nan 0.000 0.465 216 N N -0.386 118.301 118.700 -0.022 0.000 3.439 216 N HA 0.204 5.189 4.740 0.409 0.000 0.343 216 N C 0.181 175.658 175.510 -0.056 0.000 1.597 216 N CA -0.492 52.499 53.050 -0.099 0.000 0.733 216 N CB 0.374 38.789 38.487 -0.120 0.000 1.973 216 N HN 0.807 nan 8.380 nan 0.000 0.646 217 K N -1.259 119.029 120.400 -0.186 0.000 2.360 217 K HA -0.015 4.551 4.320 0.409 0.000 0.201 217 K C 1.333 177.815 176.600 -0.197 0.000 1.046 217 K CA 1.383 57.439 56.287 -0.386 0.000 0.940 217 K CB -0.502 31.511 32.500 -0.812 0.000 0.748 217 K HN 0.460 nan 8.250 nan 0.000 0.465 218 A N 2.043 124.877 122.820 0.023 0.000 2.070 218 A HA -0.083 4.482 4.320 0.409 0.000 0.220 218 A C 2.361 180.063 177.584 0.196 0.000 1.159 218 A CA 1.404 53.573 52.037 0.219 0.000 0.656 218 A CB -0.717 18.397 19.000 0.190 0.000 0.800 218 A HN 0.351 nan 8.150 nan 0.000 0.453 219 V N -2.152 117.794 119.914 0.053 0.000 2.490 219 V HA -0.210 4.155 4.120 0.409 0.000 0.250 219 V C 1.658 177.812 176.094 0.100 0.000 1.061 219 V CA 2.415 64.727 62.300 0.020 0.000 1.064 219 V CB -0.742 30.975 31.823 -0.177 0.000 0.670 219 V HN 0.384 nan 8.190 nan 0.000 0.461 220 D N -0.168 120.194 120.400 -0.064 0.000 2.149 220 D HA -0.092 4.793 4.640 0.409 0.000 0.201 220 D C 1.818 178.150 176.300 0.053 0.000 0.972 220 D CA 1.647 55.518 54.000 -0.215 0.000 0.835 220 D CB -0.296 39.974 40.800 -0.884 0.000 0.966 220 D HN 0.739 nan 8.370 nan 0.000 0.476 221 W N 0.544 122.034 121.300 0.317 0.000 2.418 221 W HA -0.064 4.842 4.660 0.410 0.000 0.292 221 W C 2.379 179.116 176.519 0.364 0.000 1.213 221 W CA -0.275 57.294 57.345 0.375 0.000 1.283 221 W CB -0.477 29.171 29.460 0.314 0.000 1.119 221 W HN 0.045 nan 8.180 nan 0.000 0.542 222 W N 1.688 123.210 121.300 0.370 0.000 2.315 222 W HA -0.321 4.584 4.660 0.407 0.000 0.323 222 W C 2.147 178.834 176.519 0.279 0.000 1.233 222 W CA 2.864 60.365 57.345 0.261 0.000 1.267 222 W CB -1.050 28.502 29.460 0.153 0.000 1.160 222 W HN -0.072 nan 8.180 nan 0.000 0.474 223 A N 0.884 124.054 122.820 0.583 0.000 1.948 223 A HA -0.254 4.311 4.320 0.409 0.000 0.220 223 A C 1.999 179.865 177.584 0.469 0.000 1.177 223 A CA 2.024 54.395 52.037 0.558 0.000 0.636 223 A CB -1.204 18.135 19.000 0.565 0.000 0.815 223 A HN 0.407 nan 8.150 nan 0.000 0.449 224 L N 0.051 121.555 121.223 0.469 0.000 2.083 224 L HA -0.002 4.583 4.340 0.409 0.000 0.209 224 L C 2.351 179.390 176.870 0.281 0.000 1.083 224 L CA 2.235 57.323 54.840 0.413 0.000 0.752 224 L CB -1.058 41.318 42.059 0.528 0.000 0.899 224 L HN 0.284 nan 8.230 nan 0.000 0.433 225 G N -0.875 108.032 108.800 0.178 0.000 2.446 225 G HA2 -0.226 3.980 3.960 0.409 0.000 0.217 225 G HA3 -0.226 3.980 3.960 0.409 0.000 0.217 225 G C 1.512 176.388 174.900 -0.040 0.000 1.168 225 G CA 1.193 46.295 45.100 0.003 0.000 0.771 225 G HN 0.340 nan 8.290 nan 0.000 0.551 226 V N 0.684 120.534 119.914 -0.107 0.000 2.343 226 V HA -0.148 4.217 4.120 0.409 0.000 0.247 226 V C 2.686 178.815 176.094 0.059 0.000 1.051 226 V CA 1.687 63.887 62.300 -0.168 0.000 1.036 226 V CB -0.532 31.030 31.823 -0.434 0.000 0.654 226 V HN 0.348 nan 8.190 nan 0.000 0.451 227 L N -0.125 121.293 121.223 0.324 0.000 2.017 227 L HA -0.126 4.460 4.340 0.409 0.000 0.208 227 L C 2.198 179.219 176.870 0.250 0.000 1.073 227 L CA 1.896 56.978 54.840 0.404 0.000 0.745 227 L CB -0.425 41.860 42.059 0.377 0.000 0.894 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.732 118.950 120.570 0.187 0.000 2.226 228 I HA -0.342 4.074 4.170 0.409 0.000 0.245 228 I C 2.362 178.507 176.117 0.047 0.000 1.100 228 I CA 1.534 62.889 61.300 0.092 0.000 1.374 228 I CB -0.510 37.472 38.000 -0.029 0.000 1.057 228 I HN 0.340 nan 8.210 nan 0.000 0.413 229 Y N 1.674 121.952 120.300 -0.038 0.000 2.128 229 Y HA -0.329 4.465 4.550 0.407 0.000 0.284 229 Y C 2.586 178.496 175.900 0.017 0.000 1.154 229 Y CA 2.171 60.298 58.100 0.045 0.000 1.149 229 Y CB -0.400 38.072 38.460 0.021 0.000 0.976 229 Y HN 0.196 nan 8.280 nan 0.000 0.505 230 E N -0.531 119.838 120.200 0.283 0.000 2.077 230 E HA -0.231 4.365 4.350 0.409 0.000 0.193 230 E C 2.205 178.816 176.600 0.017 0.000 0.989 230 E CA 1.566 58.060 56.400 0.157 0.000 0.800 230 E CB -0.209 29.603 29.700 0.187 0.000 0.746 230 E HN 0.535 nan 8.360 nan 0.000 0.452 231 M N -0.078 119.546 119.600 0.040 0.000 2.117 231 M HA -0.131 4.595 4.480 0.409 0.000 0.262 231 M C 2.340 178.593 176.300 -0.078 0.000 1.065 231 M CA 1.560 56.830 55.300 -0.050 0.000 1.114 231 M CB -0.057 32.664 32.600 0.203 0.000 1.361 231 M HN 0.203 nan 8.290 nan 0.000 0.408 232 A N -0.582 122.224 122.820 -0.023 0.000 2.072 232 A HA 0.285 4.851 4.320 0.409 0.000 0.216 232 A C 2.146 179.837 177.584 0.177 0.000 1.156 232 A CA 1.260 53.286 52.037 -0.018 0.000 0.701 232 A CB -0.367 18.402 19.000 -0.385 0.000 0.816 232 A HN 0.460 nan 8.150 nan 0.000 0.458 233 A N -2.183 120.659 122.820 0.037 0.000 1.993 233 A HA 0.446 5.012 4.320 0.409 0.000 0.207 233 A C 1.882 179.330 177.584 -0.225 0.000 1.224 233 A CA 1.305 53.228 52.037 -0.190 0.000 0.749 233 A CB -0.386 18.098 19.000 -0.860 0.000 0.884 233 A HN 1.715 nan 8.150 nan 0.000 0.467 234 G N -2.258 106.422 108.800 -0.201 0.000 2.176 234 G HA2 -0.222 3.983 3.960 0.409 0.000 0.232 234 G HA3 -0.222 3.983 3.960 0.409 0.000 0.232 234 G C 0.057 174.950 174.900 -0.011 0.000 0.986 234 G CA 0.641 45.667 45.100 -0.125 0.000 0.643 234 G HN 1.631 nan 8.290 nan 0.000 0.522 235 Y N -1.677 118.631 120.300 0.014 0.000 2.571 235 Y HA 0.805 5.602 4.550 0.411 0.000 0.341 235 Y C -2.928 173.058 175.900 0.143 0.000 1.076 235 Y CA -3.051 55.037 58.100 -0.020 0.000 1.029 235 Y CB 0.831 39.215 38.460 -0.127 0.000 1.308 235 Y HN 0.066 nan 8.280 nan 0.000 0.461 236 P HA 0.231 nan 4.420 nan 0.000 0.276 236 P C -2.267 174.984 177.300 -0.083 0.000 1.252 236 P CA -1.895 61.247 63.100 0.070 0.000 0.802 236 P CB 1.092 32.834 31.700 0.071 0.000 1.035 237 P HA 0.009 nan 4.420 nan 0.000 0.223 237 P C -0.373 176.349 177.300 -0.963 0.000 1.151 237 P CA 1.301 63.559 63.100 -1.404 0.000 0.787 237 P CB 0.028 30.454 31.700 -2.124 0.000 0.788 238 F N 1.154 121.036 119.950 -0.114 0.000 2.610 238 F HA 0.421 5.192 4.527 0.408 0.000 0.355 238 F C -0.134 175.709 175.800 0.072 0.000 1.140 238 F CA -1.355 56.607 58.000 -0.063 0.000 1.037 238 F CB 0.789 39.767 39.000 -0.037 0.000 1.287 238 F HN -0.221 nan 8.300 nan 0.000 0.457 239 F N 0.928 120.931 119.950 0.088 0.000 2.599 239 F HA 1.021 5.793 4.527 0.410 0.000 0.311 239 F C -0.862 174.950 175.800 0.021 0.000 1.076 239 F CA -1.428 56.605 58.000 0.055 0.000 0.937 239 F CB 1.576 40.606 39.000 0.051 0.000 1.282 239 F HN 0.594 nan 8.300 nan 0.000 0.460 240 A N 1.949 124.878 122.820 0.181 0.000 2.564 240 A HA 0.490 5.055 4.320 0.409 0.000 0.291 240 A C -0.679 176.970 177.584 0.109 0.000 1.102 240 A CA -0.607 51.470 52.037 0.068 0.000 0.660 240 A CB 0.772 19.745 19.000 -0.045 0.000 1.283 240 A HN 0.692 nan 8.150 nan 0.000 0.430 241 D N 0.236 120.673 120.400 0.062 0.000 2.317 241 D HA 0.073 4.958 4.640 0.409 0.000 0.211 241 D C 0.106 176.413 176.300 0.012 0.000 0.966 241 D CA 1.355 55.385 54.000 0.050 0.000 0.876 241 D CB 0.347 41.169 40.800 0.037 0.000 0.927 241 D HN 0.457 nan 8.370 nan 0.000 0.519 242 Q N -0.573 119.212 119.800 -0.024 0.000 2.337 242 Q HA 0.216 4.801 4.340 0.409 0.000 0.270 242 Q C -1.932 173.980 176.000 -0.147 0.000 1.043 242 Q CA -1.880 53.885 55.803 -0.062 0.000 0.794 242 Q CB 2.883 31.586 28.738 -0.057 0.000 1.281 242 Q HN -0.189 nan 8.270 nan 0.000 0.446 243 P HA -0.227 nan 4.420 nan 0.000 0.216 243 P C 1.117 177.909 177.300 -0.848 0.000 1.154 243 P CA 1.287 64.086 63.100 -0.501 0.000 0.865 243 P CB 0.186 31.669 31.700 -0.361 0.000 0.789 244 I N -0.928 119.378 120.570 -0.440 0.000 2.361 244 I HA -0.296 4.120 4.170 0.409 0.000 0.251 244 I C 2.066 178.080 176.117 -0.171 0.000 1.133 244 I CA 1.617 62.775 61.300 -0.237 0.000 1.413 244 I CB -0.209 37.770 38.000 -0.034 0.000 1.073 244 I HN -0.040 nan 8.210 nan 0.000 0.424 245 Q N 0.371 120.073 119.800 -0.164 0.000 2.123 245 Q HA -0.141 4.445 4.340 0.409 0.000 0.199 245 Q C 2.274 178.207 176.000 -0.113 0.000 0.966 245 Q CA 1.627 57.367 55.803 -0.106 0.000 0.845 245 Q CB -0.053 28.634 28.738 -0.084 0.000 0.907 245 Q HN 0.581 nan 8.270 nan 0.000 0.439 246 I N -0.061 120.402 120.570 -0.179 0.000 2.179 246 I HA -0.296 4.120 4.170 0.409 0.000 0.242 246 I C 1.855 177.938 176.117 -0.057 0.000 1.088 246 I CA 1.195 62.427 61.300 -0.114 0.000 1.357 246 I CB -0.406 37.511 38.000 -0.138 0.000 1.051 246 I HN 0.192 nan 8.210 nan 0.000 0.409 247 Y N 1.233 121.497 120.300 -0.060 0.000 2.165 247 Y HA -0.241 4.554 4.550 0.408 0.000 0.286 247 Y C 2.548 178.372 175.900 -0.128 0.000 1.155 247 Y CA 0.889 58.925 58.100 -0.106 0.000 1.164 247 Y CB -1.166 37.245 38.460 -0.082 0.000 0.978 247 Y HN 0.260 nan 8.280 nan 0.000 0.513 248 E N 0.241 120.470 120.200 0.049 0.000 2.085 248 E HA -0.219 4.377 4.350 0.409 0.000 0.194 248 E C 2.090 178.662 176.600 -0.048 0.000 0.994 248 E CA 1.561 57.956 56.400 -0.008 0.000 0.801 248 E CB -0.114 29.576 29.700 -0.016 0.000 0.743 248 E HN 0.472 nan 8.360 nan 0.000 0.453 249 K N 0.277 120.643 120.400 -0.056 0.000 2.057 249 K HA -0.115 4.451 4.320 0.409 0.000 0.206 249 K C 2.158 178.612 176.600 -0.243 0.000 1.050 249 K CA 1.037 57.294 56.287 -0.051 0.000 0.935 249 K CB -0.123 32.418 32.500 0.067 0.000 0.715 249 K HN 0.127 nan 8.250 nan 0.000 0.439 250 I N 1.186 121.481 120.570 -0.458 0.000 2.163 250 I HA -0.273 4.143 4.170 0.409 0.000 0.243 250 I C 2.380 178.274 176.117 -0.371 0.000 1.085 250 I CA 1.253 62.102 61.300 -0.751 0.000 1.347 250 I CB -0.480 37.224 38.000 -0.494 0.000 1.044 250 I HN 0.034 nan 8.210 nan 0.000 0.408 251 V N -1.418 118.360 119.914 -0.227 0.000 2.667 251 V HA -0.152 4.213 4.120 0.409 0.000 0.252 251 V C 2.523 178.565 176.094 -0.086 0.000 1.065 251 V CA 1.626 63.831 62.300 -0.157 0.000 1.083 251 V CB -1.048 30.699 31.823 -0.127 0.000 0.692 251 V HN 0.535 nan 8.190 nan 0.000 0.468 252 S N 1.237 116.899 115.700 -0.064 0.000 2.419 252 S HA 0.064 4.780 4.470 0.409 0.000 0.235 252 S C 1.938 176.549 174.600 0.018 0.000 1.019 252 S CA 1.327 59.517 58.200 -0.018 0.000 0.982 252 S CB -0.968 62.228 63.200 -0.007 0.000 0.789 252 S HN 2.051 nan 8.310 nan 0.000 0.490 253 G N 1.020 109.850 108.800 0.050 0.000 2.147 253 G HA2 -0.238 3.967 3.960 0.409 0.000 0.244 253 G HA3 -0.238 3.967 3.960 0.409 0.000 0.244 253 G C -0.227 174.735 174.900 0.103 0.000 1.005 253 G CA 0.276 45.441 45.100 0.108 0.000 0.713 253 G HN 0.632 nan 8.290 nan 0.000 0.515 254 K N 0.191 120.657 120.400 0.109 0.000 2.339 254 K HA 0.599 5.165 4.320 0.409 0.000 0.264 254 K C -0.231 176.397 176.600 0.048 0.000 0.986 254 K CA -0.714 55.604 56.287 0.052 0.000 0.866 254 K CB 2.661 35.174 32.500 0.022 0.000 1.103 254 K HN 0.107 nan 8.250 nan 0.000 0.441 255 V N 2.733 122.580 119.914 -0.113 0.000 2.680 255 V HA 0.483 4.848 4.120 0.409 0.000 0.309 255 V C -0.146 175.649 176.094 -0.498 0.000 1.052 255 V CA -1.102 60.974 62.300 -0.373 0.000 0.908 255 V CB 1.944 33.426 31.823 -0.568 0.000 1.001 255 V HN 0.680 nan 8.190 nan 0.000 0.431 256 R N 2.182 122.384 120.500 -0.498 0.000 2.445 256 R HA 0.641 5.227 4.340 0.409 0.000 0.308 256 R C -1.650 174.351 176.300 -0.498 0.000 0.961 256 R CA -0.466 55.388 56.100 -0.411 0.000 0.862 256 R CB 1.866 32.049 30.300 -0.195 0.000 1.144 256 R HN 0.571 nan 8.270 nan 0.000 0.447 257 F N 2.831 122.696 119.950 -0.143 0.000 2.421 257 F HA 0.386 5.158 4.527 0.408 0.000 0.337 257 F C -1.507 173.954 175.800 -0.565 0.000 1.105 257 F CA -2.705 55.032 58.000 -0.438 0.000 1.049 257 F CB 0.502 39.295 39.000 -0.344 0.000 1.139 257 F HN 0.282 nan 8.300 nan 0.000 0.479 258 P HA 0.005 nan 4.420 nan 0.000 0.267 258 P C 0.685 177.690 177.300 -0.491 0.000 1.201 258 P CA 0.135 62.840 63.100 -0.658 0.000 0.775 258 P CB 0.564 31.598 31.700 -1.109 0.000 0.854 259 S N 1.122 116.679 115.700 -0.238 0.000 2.423 259 S HA -0.223 4.493 4.470 0.409 0.000 0.231 259 S C 1.508 176.081 174.600 -0.044 0.000 1.014 259 S CA 1.417 59.562 58.200 -0.092 0.000 0.965 259 S CB -1.292 61.903 63.200 -0.010 0.000 0.785 259 S HN 0.714 nan 8.310 nan 0.000 0.495 260 H N -0.931 118.154 119.070 0.025 0.000 2.551 260 H HA 0.380 5.180 4.556 0.408 0.000 0.266 260 H C -0.099 175.341 175.328 0.188 0.000 0.977 260 H CA -0.535 55.565 56.048 0.086 0.000 1.163 260 H CB -0.686 29.123 29.762 0.079 0.000 1.381 260 H HN 0.269 nan 8.280 nan 0.000 0.581 261 F N 3.028 122.797 119.950 -0.302 0.000 2.538 261 F HA 0.108 4.881 4.527 0.411 0.000 0.371 261 F C 1.022 176.740 175.800 -0.137 0.000 1.087 261 F CA -0.743 57.117 58.000 -0.233 0.000 1.250 261 F CB 0.299 39.074 39.000 -0.375 0.000 1.110 261 F HN 0.306 nan 8.300 nan 0.000 0.570 262 S N 1.209 116.929 115.700 0.035 0.000 2.584 262 S HA 0.098 4.813 4.470 0.409 0.000 0.270 262 S C 1.270 175.846 174.600 -0.040 0.000 1.346 262 S CA -0.180 58.032 58.200 0.021 0.000 1.018 262 S CB 0.934 64.171 63.200 0.062 0.000 0.899 262 S HN 0.688 nan 8.310 nan 0.000 0.542 263 S N 0.623 116.312 115.700 -0.018 0.000 2.399 263 S HA -0.156 4.560 4.470 0.409 0.000 0.231 263 S C 1.064 175.631 174.600 -0.054 0.000 1.022 263 S CA 1.162 59.335 58.200 -0.045 0.000 0.983 263 S CB -0.742 62.450 63.200 -0.013 0.000 0.803 263 S HN 0.759 nan 8.310 nan 0.000 0.480 264 D N 1.414 121.822 120.400 0.012 0.000 2.144 264 D HA -0.010 4.875 4.640 0.409 0.000 0.200 264 D C 1.867 178.127 176.300 -0.068 0.000 0.978 264 D CA 0.796 54.854 54.000 0.098 0.000 0.833 264 D CB -0.461 40.479 40.800 0.233 0.000 0.961 264 D HN 0.376 nan 8.370 nan 0.000 0.470 265 L N 1.432 122.453 121.223 -0.337 0.000 2.056 265 L HA -0.107 4.478 4.340 0.409 0.000 0.207 265 L C 1.860 178.302 176.870 -0.713 0.000 1.078 265 L CA 1.737 56.028 54.840 -0.915 0.000 0.749 265 L CB -0.392 41.043 42.059 -1.040 0.000 0.901 265 L HN -0.163 nan 8.230 nan 0.000 0.433 266 K N -0.567 119.491 120.400 -0.571 0.000 2.103 266 K HA -0.241 4.324 4.320 0.409 0.000 0.207 266 K C 1.815 178.088 176.600 -0.546 0.000 1.048 266 K CA 1.811 57.613 56.287 -0.808 0.000 0.930 266 K CB -0.260 31.845 32.500 -0.658 0.000 0.716 266 K HN 0.497 nan 8.250 nan 0.000 0.444 267 D N 0.610 120.836 120.400 -0.290 0.000 2.123 267 D HA -0.136 4.750 4.640 0.409 0.000 0.200 267 D C 1.865 178.048 176.300 -0.194 0.000 0.976 267 D CA 0.389 54.315 54.000 -0.122 0.000 0.831 267 D CB 0.103 40.946 40.800 0.071 0.000 0.974 267 D HN -0.021 nan 8.370 nan 0.000 0.469 268 L N 0.365 121.358 121.223 -0.384 0.000 2.012 268 L HA -0.090 4.496 4.340 0.409 0.000 0.210 268 L C 2.014 178.640 176.870 -0.408 0.000 1.073 268 L CA 1.662 56.116 54.840 -0.644 0.000 0.748 268 L CB -0.625 40.948 42.059 -0.810 0.000 0.891 268 L HN 0.206 nan 8.230 nan 0.000 0.431 269 L N -1.042 119.956 121.223 -0.376 0.000 2.141 269 L HA -0.150 4.436 4.340 0.409 0.000 0.209 269 L C 2.728 179.570 176.870 -0.047 0.000 1.094 269 L CA 0.991 55.723 54.840 -0.179 0.000 0.763 269 L CB -0.463 41.553 42.059 -0.071 0.000 0.908 269 L HN 0.233 nan 8.230 nan 0.000 0.437 270 R N 0.143 120.609 120.500 -0.058 0.000 2.120 270 R HA -0.135 4.450 4.340 0.409 0.000 0.234 270 R C 1.817 178.059 176.300 -0.097 0.000 1.123 270 R CA 1.666 57.782 56.100 0.026 0.000 0.975 270 R CB -0.299 30.019 30.300 0.030 0.000 0.866 270 R HN 0.470 nan 8.270 nan 0.000 0.446 271 N N -0.192 118.342 118.700 -0.278 0.000 2.416 271 N HA 0.000 4.986 4.740 0.409 0.000 0.177 271 N C 1.415 176.789 175.510 -0.226 0.000 1.036 271 N CA 0.479 53.252 53.050 -0.462 0.000 0.901 271 N CB 0.225 37.924 38.487 -1.313 0.000 0.976 271 N HN 0.101 nan 8.380 nan 0.000 0.444 272 L N 0.012 121.161 121.223 -0.123 0.000 2.202 272 L HA 0.109 4.695 4.340 0.409 0.000 0.205 272 L C 0.712 177.580 176.870 -0.005 0.000 1.083 272 L CA 0.562 55.426 54.840 0.039 0.000 0.790 272 L CB 0.024 42.118 42.059 0.058 0.000 0.942 272 L HN 0.153 nan 8.230 nan 0.000 0.452 273 L N 0.780 121.914 121.223 -0.148 0.000 2.968 273 L HA 0.116 4.701 4.340 0.409 0.000 0.235 273 L C 0.136 177.044 176.870 0.064 0.000 1.323 273 L CA -0.305 54.307 54.840 -0.380 0.000 1.159 273 L CB -0.345 41.462 42.059 -0.420 0.000 1.523 273 L HN 0.156 nan 8.230 nan 0.000 0.468 274 Q N 0.000 119.939 119.800 0.232 0.000 2.294 274 Q HA 0.138 4.724 4.340 0.409 0.000 0.257 274 Q C 0.686 176.921 176.000 0.392 0.000 0.955 274 Q CA 0.068 56.027 55.803 0.260 0.000 0.936 274 Q CB 1.753 30.589 28.738 0.162 0.000 1.188 274 Q HN 0.151 nan 8.270 nan 0.000 0.420 275 V N 2.822 122.925 119.914 0.313 0.000 2.407 275 V HA -0.146 4.219 4.120 0.409 0.000 0.248 275 V C 0.540 176.680 176.094 0.076 0.000 1.055 275 V CA 1.788 64.192 62.300 0.174 0.000 1.049 275 V CB -0.437 31.447 31.823 0.101 0.000 0.662 275 V HN 0.824 nan 8.190 nan 0.000 0.455 276 D N -0.118 120.337 120.400 0.092 0.000 2.336 276 D HA 0.125 5.011 4.640 0.409 0.000 0.249 276 D C 1.161 177.510 176.300 0.081 0.000 1.213 276 D CA 0.154 54.191 54.000 0.063 0.000 0.870 276 D CB 0.736 41.571 40.800 0.059 0.000 1.076 276 D HN 0.120 nan 8.370 nan 0.000 0.483 277 L N 2.672 123.929 121.223 0.057 0.000 2.089 277 L HA -0.248 4.338 4.340 0.409 0.000 0.213 277 L C 2.097 179.016 176.870 0.082 0.000 1.079 277 L CA 1.855 56.736 54.840 0.068 0.000 0.758 277 L CB -0.644 41.432 42.059 0.030 0.000 0.891 277 L HN 0.582 nan 8.230 nan 0.000 0.433 278 T N -4.953 109.641 114.554 0.067 0.000 3.144 278 T HA 0.053 4.649 4.350 0.409 0.000 0.249 278 T C 1.318 176.068 174.700 0.084 0.000 1.089 278 T CA 0.016 62.155 62.100 0.065 0.000 0.989 278 T CB 0.133 69.027 68.868 0.045 0.000 0.992 278 T HN 0.284 nan 8.240 nan 0.000 0.540 279 K N 0.212 120.674 120.400 0.103 0.000 2.373 279 K HA 0.260 4.825 4.320 0.409 0.000 0.200 279 K C 0.820 177.525 176.600 0.175 0.000 1.054 279 K CA -0.402 55.960 56.287 0.125 0.000 1.065 279 K CB 0.747 33.306 32.500 0.098 0.000 0.886 279 K HN 0.154 nan 8.250 nan 0.000 0.546 280 R N 1.482 122.092 120.500 0.185 0.000 2.347 280 R HA 0.092 4.677 4.340 0.409 0.000 0.304 280 R C -0.645 175.837 176.300 0.304 0.000 1.072 280 R CA -0.428 55.813 56.100 0.234 0.000 0.980 280 R CB 0.256 30.709 30.300 0.256 0.000 0.986 280 R HN -0.202 nan 8.270 nan 0.000 0.448 281 F N 2.674 122.645 119.950 0.035 0.000 2.629 281 F HA 0.065 4.836 4.527 0.407 0.000 0.369 281 F C 1.782 177.465 175.800 -0.195 0.000 1.125 281 F CA 1.596 59.560 58.000 -0.060 0.000 1.330 281 F CB 0.657 39.626 39.000 -0.051 0.000 1.071 281 F HN 0.900 nan 8.300 nan 0.000 0.595 282 G N 2.588 111.190 108.800 -0.330 0.000 2.268 282 G HA2 -0.374 3.831 3.960 0.409 0.000 0.240 282 G HA3 -0.374 3.831 3.960 0.409 0.000 0.240 282 G C 0.955 175.729 174.900 -0.211 0.000 1.010 282 G CA 0.454 45.109 45.100 -0.741 0.000 0.618 282 G HN 0.647 nan 8.290 nan 0.000 0.516 283 N N 0.086 118.776 118.700 -0.016 0.000 2.187 283 N HA 0.411 5.397 4.740 0.409 0.000 0.212 283 N C 0.960 176.486 175.510 0.027 0.000 1.152 283 N CA -0.060 53.028 53.050 0.063 0.000 0.872 283 N CB 0.073 38.636 38.487 0.128 0.000 1.025 283 N HN 0.535 nan 8.380 nan 0.000 0.514 284 L N -0.036 121.178 121.223 -0.016 0.000 2.657 284 L HA 0.309 4.895 4.340 0.409 0.000 0.240 284 L C 1.795 178.639 176.870 -0.044 0.000 1.151 284 L CA -0.606 54.224 54.840 -0.018 0.000 0.831 284 L CB 0.356 42.400 42.059 -0.025 0.000 1.539 284 L HN -0.031 nan 8.230 nan 0.000 0.511 285 K N 0.216 120.592 120.400 -0.040 0.000 2.097 285 K HA -0.113 4.453 4.320 0.409 0.000 0.206 285 K C 1.278 177.839 176.600 -0.065 0.000 1.049 285 K CA 1.378 57.641 56.287 -0.041 0.000 0.933 285 K CB 0.084 32.567 32.500 -0.028 0.000 0.717 285 K HN 0.496 nan 8.250 nan 0.000 0.442 286 N N 0.490 119.130 118.700 -0.100 0.000 2.461 286 N HA 0.002 4.988 4.740 0.409 0.000 0.188 286 N C 0.955 176.372 175.510 -0.155 0.000 1.134 286 N CA 0.863 53.838 53.050 -0.124 0.000 0.878 286 N CB 0.386 38.782 38.487 -0.152 0.000 0.972 286 N HN 0.435 nan 8.380 nan 0.000 0.456 287 G N 1.062 109.772 108.800 -0.149 0.000 2.611 287 G HA2 -0.383 3.822 3.960 0.409 0.000 0.301 287 G HA3 -0.383 3.822 3.960 0.409 0.000 0.301 287 G C 0.977 175.713 174.900 -0.274 0.000 1.233 287 G CA 0.413 45.424 45.100 -0.149 0.000 0.993 287 G HN 0.224 nan 8.290 nan 0.000 0.553 288 V N 1.595 121.368 119.914 -0.236 0.000 2.759 288 V HA -0.091 4.275 4.120 0.409 0.000 0.256 288 V C 2.381 178.251 176.094 -0.374 0.000 1.080 288 V CA 2.947 65.030 62.300 -0.362 0.000 1.101 288 V CB -0.852 30.876 31.823 -0.159 0.000 0.698 288 V HN 0.629 nan 8.190 nan 0.000 0.477 289 N N -0.069 118.456 118.700 -0.292 0.000 2.381 289 N HA -0.144 4.842 4.740 0.409 0.000 0.182 289 N C 1.306 176.650 175.510 -0.278 0.000 1.025 289 N CA 1.204 54.091 53.050 -0.273 0.000 0.888 289 N CB -0.119 38.251 38.487 -0.195 0.000 0.965 289 N HN 0.508 nan 8.380 nan 0.000 0.438 290 D N 0.858 121.030 120.400 -0.381 0.000 2.178 290 D HA -0.095 4.790 4.640 0.409 0.000 0.201 290 D C 1.810 177.879 176.300 -0.385 0.000 0.980 290 D CA 0.861 54.533 54.000 -0.548 0.000 0.842 290 D CB 0.042 40.201 40.800 -1.068 0.000 0.948 290 D HN 0.376 nan 8.370 nan 0.000 0.472 291 I N 0.787 121.175 120.570 -0.303 0.000 2.277 291 I HA -0.157 4.258 4.170 0.409 0.000 0.243 291 I C 2.282 178.423 176.117 0.039 0.000 1.094 291 I CA 0.757 62.044 61.300 -0.021 0.000 1.393 291 I CB -0.018 37.885 38.000 -0.161 0.000 1.078 291 I HN -0.166 nan 8.210 nan 0.000 0.417 292 K N 0.692 120.940 120.400 -0.254 0.000 2.209 292 K HA -0.084 4.482 4.320 0.409 0.000 0.204 292 K C 1.105 177.774 176.600 0.116 0.000 1.048 292 K CA 0.986 57.063 56.287 -0.349 0.000 0.940 292 K CB -0.242 31.697 32.500 -0.936 0.000 0.729 292 K HN 0.297 nan 8.250 nan 0.000 0.451 293 N N 0.371 119.122 118.700 0.084 0.000 2.336 293 N HA -0.063 4.923 4.740 0.409 0.000 0.189 293 N C 0.154 175.811 175.510 0.245 0.000 1.113 293 N CA 0.192 53.331 53.050 0.147 0.000 0.858 293 N CB -0.013 38.494 38.487 0.032 0.000 0.970 293 N HN 0.253 nan 8.380 nan 0.000 0.471 294 H N 1.635 120.882 119.070 0.295 0.000 2.707 294 H HA 0.077 4.879 4.556 0.410 0.000 0.359 294 H C 0.883 176.410 175.328 0.332 0.000 1.113 294 H CA 0.627 56.882 56.048 0.345 0.000 1.422 294 H CB 1.185 31.230 29.762 0.471 0.000 1.443 294 H HN -0.085 nan 8.280 nan 0.000 0.591 295 K N 2.747 123.066 120.400 -0.135 0.000 2.113 295 K HA -0.220 4.346 4.320 0.409 0.000 0.208 295 K C 1.906 178.660 176.600 0.258 0.000 1.047 295 K CA 1.660 57.969 56.287 0.036 0.000 0.928 295 K CB -0.162 32.279 32.500 -0.098 0.000 0.716 295 K HN 0.604 nan 8.250 nan 0.000 0.446 296 W N 0.310 121.791 121.300 0.302 0.000 2.364 296 W HA -0.162 4.740 4.660 0.404 0.000 0.281 296 W C 0.816 177.262 176.519 -0.122 0.000 1.219 296 W CA 1.291 58.643 57.345 0.012 0.000 1.220 296 W CB -0.079 29.279 29.460 -0.170 0.000 1.127 296 W HN -0.046 nan 8.180 nan 0.000 0.556 297 F N -0.318 119.775 119.950 0.237 0.000 2.639 297 F HA 0.309 5.080 4.527 0.406 0.000 0.300 297 F C 1.936 177.749 175.800 0.021 0.000 1.109 297 F CA 0.360 58.395 58.000 0.059 0.000 1.335 297 F CB -0.892 38.319 39.000 0.351 0.000 1.014 297 F HN -0.088 nan 8.300 nan 0.000 0.537 298 A N -0.124 122.782 122.820 0.143 0.000 1.972 298 A HA -0.184 4.382 4.320 0.409 0.000 0.219 298 A C 2.304 179.899 177.584 0.018 0.000 1.169 298 A CA 2.171 54.266 52.037 0.096 0.000 0.635 298 A CB -1.056 17.978 19.000 0.057 0.000 0.810 298 A HN 0.366 nan 8.150 nan 0.000 0.446 299 T N -3.409 111.108 114.554 -0.061 0.000 3.129 299 T HA 0.100 4.695 4.350 0.409 0.000 0.251 299 T C 0.570 175.183 174.700 -0.145 0.000 1.117 299 T CA 0.752 62.791 62.100 -0.101 0.000 1.034 299 T CB -0.575 68.210 68.868 -0.139 0.000 0.968 299 T HN 0.177 nan 8.240 nan 0.000 0.526 300 T N 3.430 117.870 114.554 -0.191 0.000 2.761 300 T HA 0.215 4.811 4.350 0.409 0.000 0.296 300 T C -0.459 173.992 174.700 -0.415 0.000 0.934 300 T CA -0.400 61.461 62.100 -0.398 0.000 1.091 300 T CB 0.913 69.361 68.868 -0.700 0.000 0.896 300 T HN 0.206 nan 8.240 nan 0.000 0.515 301 D N 2.470 122.697 120.400 -0.288 0.000 2.441 301 D HA 0.136 5.022 4.640 0.409 0.000 0.221 301 D C 0.314 176.539 176.300 -0.124 0.000 1.156 301 D CA -0.685 53.232 54.000 -0.138 0.000 0.896 301 D CB 0.336 41.107 40.800 -0.048 0.000 1.028 301 D HN 0.597 nan 8.370 nan 0.000 0.509 302 W N 3.284 124.600 121.300 0.027 0.000 2.363 302 W HA -0.160 4.737 4.660 0.396 0.000 0.296 302 W C 2.017 178.576 176.519 0.066 0.000 1.212 302 W CA -0.106 57.257 57.345 0.029 0.000 1.260 302 W CB -0.085 29.371 29.460 -0.007 0.000 1.131 302 W HN 0.434 nan 8.180 nan 0.000 0.530 303 I N 0.385 121.105 120.570 0.249 0.000 2.252 303 I HA -0.196 4.219 4.170 0.409 0.000 0.245 303 I C 2.500 178.723 176.117 0.176 0.000 1.102 303 I CA 1.550 62.958 61.300 0.180 0.000 1.385 303 I CB -2.034 36.031 38.000 0.108 0.000 1.064 303 I HN -0.018 nan 8.210 nan 0.000 0.414 304 A N 1.118 124.009 122.820 0.119 0.000 1.933 304 A HA -0.161 4.405 4.320 0.409 0.000 0.218 304 A C 2.282 179.947 177.584 0.135 0.000 1.175 304 A CA 1.222 53.316 52.037 0.095 0.000 0.628 304 A CB -0.572 18.462 19.000 0.055 0.000 0.814 304 A HN 0.278 nan 8.150 nan 0.000 0.444 305 I N -1.570 119.091 120.570 0.152 0.000 2.142 305 I HA -0.242 4.174 4.170 0.409 0.000 0.240 305 I C 2.436 178.752 176.117 0.333 0.000 1.078 305 I CA 1.825 63.254 61.300 0.215 0.000 1.343 305 I CB -1.447 36.596 38.000 0.072 0.000 1.046 305 I HN 0.580 nan 8.210 nan 0.000 0.405 306 Y N 2.201 122.622 120.300 0.202 0.000 2.114 306 Y HA -0.281 4.525 4.550 0.426 0.000 0.282 306 Y C 2.581 178.419 175.900 -0.103 0.000 1.165 306 Y CA 1.892 60.038 58.100 0.076 0.000 1.148 306 Y CB -0.401 38.033 38.460 -0.043 0.000 0.972 306 Y HN 0.259 nan 8.280 nan 0.000 0.504 307 Q N 0.209 119.949 119.800 -0.100 0.000 2.482 307 Q HA 0.027 4.612 4.340 0.409 0.000 0.209 307 Q C -0.048 175.811 176.000 -0.235 0.000 0.961 307 Q CA 0.496 56.172 55.803 -0.212 0.000 0.945 307 Q CB 0.092 28.817 28.738 -0.022 0.000 1.012 307 Q HN 0.427 nan 8.270 nan 0.000 0.515 308 R N -0.360 120.017 120.500 -0.204 0.000 3.423 308 R HA -0.199 4.386 4.340 0.409 0.000 0.271 308 R C 0.125 176.374 176.300 -0.086 0.000 1.093 308 R CA 0.572 56.459 56.100 -0.355 0.000 0.730 308 R CB -1.418 28.466 30.300 -0.693 0.000 1.190 308 R HN 0.155 nan 8.270 nan 0.000 0.437 309 K N -0.095 120.339 120.400 0.057 0.000 2.358 309 K HA 0.162 4.727 4.320 0.409 0.000 0.200 309 K C 0.264 176.928 176.600 0.106 0.000 1.030 309 K CA 0.101 56.423 56.287 0.057 0.000 1.097 309 K CB 1.029 33.545 32.500 0.027 0.000 0.862 309 K HN -0.049 nan 8.250 nan 0.000 0.534 310 V N 2.429 122.473 119.914 0.216 0.000 2.498 310 V HA 0.075 4.440 4.120 0.409 0.000 0.279 310 V C 0.190 176.361 176.094 0.128 0.000 1.048 310 V CA -0.497 61.897 62.300 0.158 0.000 0.967 310 V CB 1.259 33.202 31.823 0.200 0.000 0.988 310 V HN 0.169 nan 8.190 nan 0.000 0.473 311 E N 2.882 123.057 120.200 -0.040 0.000 2.366 311 E HA 0.400 4.995 4.350 0.409 0.000 0.266 311 E C 0.207 176.583 176.600 -0.373 0.000 1.015 311 E CA -0.194 56.128 56.400 -0.129 0.000 0.906 311 E CB 0.941 30.553 29.700 -0.147 0.000 0.979 311 E HN 0.856 nan 8.360 nan 0.000 0.443 312 A N 5.282 127.843 122.820 -0.432 0.000 2.371 312 A HA 0.197 4.762 4.320 0.409 0.000 0.257 312 A C -1.350 175.784 177.584 -0.750 0.000 1.089 312 A CA -1.083 50.419 52.037 -0.890 0.000 0.794 312 A CB 0.098 18.779 19.000 -0.532 0.000 1.029 312 A HN 0.558 nan 8.150 nan 0.000 0.488 313 P HA 0.048 nan 4.420 nan 0.000 0.229 313 P C -0.302 176.718 177.300 -0.467 0.000 1.160 313 P CA 0.929 63.588 63.100 -0.734 0.000 0.777 313 P CB 0.077 31.146 31.700 -1.052 0.000 0.814 314 F N 0.465 120.069 119.950 -0.578 0.000 2.588 314 F HA 0.541 5.310 4.527 0.403 0.000 0.318 314 F C -1.626 174.037 175.800 -0.228 0.000 1.155 314 F CA -1.664 56.128 58.000 -0.347 0.000 0.967 314 F CB 1.161 39.978 39.000 -0.303 0.000 1.236 314 F HN -0.393 nan 8.300 nan 0.000 0.455 315 I N 8.216 128.299 120.570 -0.812 0.000 2.418 315 I HA 0.437 4.853 4.170 0.409 0.000 0.287 315 I C -2.126 173.462 176.117 -0.881 0.000 1.008 315 I CA -1.800 59.084 61.300 -0.695 0.000 1.104 315 I CB 1.920 39.724 38.000 -0.327 0.000 1.264 315 I HN 0.432 nan 8.210 nan 0.000 0.438 316 P HA 0.205 nan 4.420 nan 0.000 0.274 316 P C -1.296 175.897 177.300 -0.178 0.000 1.237 316 P CA -0.734 62.045 63.100 -0.535 0.000 0.793 316 P CB 0.648 32.156 31.700 -0.320 0.000 0.977 317 K N 1.075 121.463 120.400 -0.021 0.000 2.276 317 K HA 0.446 5.012 4.320 0.409 0.000 0.283 317 K C -1.309 175.404 176.600 0.190 0.000 1.044 317 K CA -0.386 55.941 56.287 0.068 0.000 0.944 317 K CB 0.391 32.937 32.500 0.077 0.000 1.012 317 K HN 0.251 nan 8.250 nan 0.000 0.472 318 F N 3.151 123.096 119.950 -0.008 0.000 2.659 318 F HA 0.323 5.107 4.527 0.429 0.000 0.342 318 F C -1.115 174.699 175.800 0.023 0.000 1.168 318 F CA -1.295 56.714 58.000 0.016 0.000 1.003 318 F CB 1.767 40.769 39.000 0.004 0.000 1.267 318 F HN 0.588 nan 8.300 nan 0.000 0.463 319 K N 4.978 125.260 120.400 -0.196 0.000 2.559 319 K HA 0.572 5.138 4.320 0.409 0.000 0.236 319 K C 0.227 176.577 176.600 -0.416 0.000 1.185 319 K CA -0.030 56.116 56.287 -0.235 0.000 1.157 319 K CB 0.272 32.719 32.500 -0.088 0.000 1.782 319 K HN 0.931 nan 8.250 nan 0.000 0.419 320 G N 2.256 110.617 108.800 -0.731 0.000 2.690 320 G HA2 -0.161 4.045 3.960 0.409 0.000 0.686 320 G HA3 -0.161 4.045 3.960 0.409 0.000 0.686 320 G C -2.997 171.474 174.900 -0.716 0.000 1.277 320 G CA -1.409 43.340 45.100 -0.584 0.000 0.799 320 G HN 0.138 nan 8.290 nan 0.000 0.613 321 P HA 0.387 nan 4.420 nan 0.000 0.266 321 P C 1.171 178.387 177.300 -0.140 0.000 1.195 321 P CA 1.989 65.086 63.100 -0.006 0.000 0.768 321 P CB 0.773 32.547 31.700 0.122 0.000 0.838 322 G N 1.436 110.073 108.800 -0.273 0.000 2.176 322 G HA2 -0.232 3.973 3.960 0.409 0.000 0.253 322 G HA3 -0.232 3.973 3.960 0.409 0.000 0.253 322 G C 0.070 174.929 174.900 -0.068 0.000 0.979 322 G CA 0.116 44.905 45.100 -0.518 0.000 0.641 322 G HN 0.694 nan 8.290 nan 0.000 0.530 323 D N 0.907 121.404 120.400 0.161 0.000 2.383 323 D HA 0.484 5.370 4.640 0.409 0.000 0.252 323 D C 1.563 178.124 176.300 0.435 0.000 1.166 323 D CA 0.839 54.980 54.000 0.236 0.000 0.879 323 D CB 0.833 41.724 40.800 0.153 0.000 1.164 323 D HN 0.354 nan 8.370 nan 0.000 0.462 324 T N -0.487 114.269 114.554 0.336 0.000 3.174 324 T HA 0.061 4.657 4.350 0.409 0.000 0.269 324 T C 1.447 176.388 174.700 0.401 0.000 1.017 324 T CA 0.197 62.578 62.100 0.468 0.000 0.899 324 T CB -0.412 68.660 68.868 0.339 0.000 1.077 324 T HN 0.257 nan 8.240 nan 0.000 0.552 325 S N 1.781 117.648 115.700 0.279 0.000 2.500 325 S HA -0.054 4.662 4.470 0.409 0.000 0.239 325 S C 1.501 176.180 174.600 0.131 0.000 0.989 325 S CA 0.297 58.608 58.200 0.186 0.000 0.951 325 S CB -0.584 62.702 63.200 0.144 0.000 0.759 325 S HN 0.501 nan 8.310 nan 0.000 0.523 326 N N 0.505 119.255 118.700 0.083 0.000 2.398 326 N HA 0.275 5.261 4.740 0.409 0.000 0.188 326 N C -0.885 174.362 175.510 -0.437 0.000 1.122 326 N CA 0.273 53.227 53.050 -0.159 0.000 0.866 326 N CB -0.002 38.359 38.487 -0.210 0.000 0.970 326 N HN 0.411 nan 8.380 nan 0.000 0.462 327 F N 0.493 120.539 119.950 0.159 0.000 2.556 327 F HA 0.332 5.096 4.527 0.396 0.000 0.327 327 F C 0.803 176.690 175.800 0.145 0.000 1.059 327 F CA -1.156 56.950 58.000 0.177 0.000 0.953 327 F CB 0.996 40.138 39.000 0.235 0.000 1.227 327 F HN -0.255 nan 8.300 nan 0.000 0.478 328 D N 0.497 121.096 120.400 0.332 0.000 2.377 328 D HA 0.141 5.027 4.640 0.409 0.000 0.245 328 D C -0.653 175.679 176.300 0.054 0.000 1.196 328 D CA -0.019 54.033 54.000 0.086 0.000 0.962 328 D CB 0.628 41.364 40.800 -0.107 0.000 1.127 328 D HN 0.382 nan 8.370 nan 0.000 0.471 329 D N -0.126 120.207 120.400 -0.113 0.000 2.193 329 D HA 0.354 5.239 4.640 0.409 0.000 0.249 329 D C -0.455 175.666 176.300 -0.297 0.000 1.034 329 D CA -0.046 53.925 54.000 -0.049 0.000 0.902 329 D CB 1.109 41.910 40.800 0.003 0.000 1.182 329 D HN 0.269 nan 8.370 nan 0.000 0.436 330 Y N -0.258 120.077 120.300 0.058 0.000 2.615 330 Y HA 0.204 4.999 4.550 0.408 0.000 0.341 330 Y C 0.171 176.093 175.900 0.036 0.000 1.089 330 Y CA -1.109 57.017 58.100 0.043 0.000 1.049 330 Y CB 1.401 39.884 38.460 0.038 0.000 1.296 330 Y HN 0.201 nan 8.280 nan 0.000 0.470 331 E N 1.529 121.846 120.200 0.195 0.000 2.316 331 E HA 0.137 4.733 4.350 0.409 0.000 0.275 331 E C -1.047 175.615 176.600 0.102 0.000 1.029 331 E CA -0.320 56.148 56.400 0.114 0.000 0.871 331 E CB 0.553 30.304 29.700 0.085 0.000 1.022 331 E HN 0.285 nan 8.360 nan 0.000 0.418 332 E N 3.469 123.717 120.200 0.079 0.000 2.194 332 E HA 0.142 4.737 4.350 0.409 0.000 0.284 332 E C -0.707 175.922 176.600 0.049 0.000 1.035 332 E CA 0.003 56.441 56.400 0.064 0.000 0.836 332 E CB 1.132 30.868 29.700 0.059 0.000 1.070 332 E HN 0.482 nan 8.360 nan 0.000 0.401 333 E N 1.749 121.974 120.200 0.041 0.000 2.191 333 E HA 0.184 4.780 4.350 0.409 0.000 0.274 333 E C -0.551 176.070 176.600 0.034 0.000 0.948 333 E CA -0.558 55.862 56.400 0.034 0.000 0.802 333 E CB 1.480 31.195 29.700 0.025 0.000 1.137 333 E HN 0.290 nan 8.360 nan 0.000 0.397 334 E N 2.026 122.246 120.200 0.034 0.000 2.373 334 E HA 0.068 4.663 4.350 0.409 0.000 0.267 334 E C -0.243 176.381 176.600 0.040 0.000 1.032 334 E CA -0.296 56.127 56.400 0.038 0.000 0.889 334 E CB 0.677 30.399 29.700 0.036 0.000 0.984 334 E HN 0.259 nan 8.360 nan 0.000 0.425 335 I N 3.631 124.233 120.570 0.053 0.000 2.363 335 I HA 0.096 4.512 4.170 0.409 0.000 0.292 335 I C 0.485 176.638 176.117 0.061 0.000 1.075 335 I CA 0.177 61.516 61.300 0.065 0.000 1.333 335 I CB 0.067 38.131 38.000 0.107 0.000 1.415 335 I HN 0.314 nan 8.210 nan 0.000 0.502 336 R N 4.828 125.354 120.500 0.044 0.000 2.254 336 R HA 0.656 5.241 4.340 0.409 0.000 0.318 336 R C -0.416 175.911 176.300 0.044 0.000 1.031 336 R CA -0.467 55.657 56.100 0.039 0.000 0.905 336 R CB 1.736 32.051 30.300 0.025 0.000 1.050 336 R HN 0.360 nan 8.270 nan 0.000 0.456 340 N N 3.272 121.986 118.700 0.023 0.000 2.405 340 N HA 0.312 5.297 4.740 0.409 0.000 0.299 340 N C -0.990 174.534 175.510 0.023 0.000 1.075 340 N CA -0.371 52.692 53.050 0.022 0.000 0.884 340 N CB 2.334 40.832 38.487 0.019 0.000 1.194 340 N HN 0.290 nan 8.380 nan 0.000 0.491 341 E N 1.560 121.776 120.200 0.026 0.000 2.316 341 E HA 0.038 4.633 4.350 0.409 0.000 0.275 341 E C -0.746 175.871 176.600 0.027 0.000 1.029 341 E CA -0.181 56.236 56.400 0.028 0.000 0.871 341 E CB 0.501 30.221 29.700 0.034 0.000 1.022 341 E HN 0.144 nan 8.360 nan 0.000 0.418 342 K N 3.010 123.426 120.400 0.026 0.000 2.182 342 K HA 0.235 4.801 4.320 0.409 0.000 0.262 342 K C -0.287 176.353 176.600 0.067 0.000 0.957 342 K CA -0.637 55.669 56.287 0.033 0.000 0.842 342 K CB 1.358 33.868 32.500 0.017 0.000 1.099 342 K HN 0.750 nan 8.250 nan 0.000 0.438 343 C N 1.937 121.282 119.300 0.075 0.000 4.167 343 C HA -0.136 4.570 4.460 0.409 0.000 0.302 343 C C 1.898 176.971 174.990 0.138 0.000 1.384 343 C CA 0.470 59.554 59.018 0.111 0.000 2.041 343 C CB -2.488 25.387 27.740 0.225 0.000 1.303 343 C HN 1.071 nan 8.230 nan 0.000 0.718 344 G N 0.509 109.357 108.800 0.079 0.000 2.433 344 G HA2 -0.244 3.961 3.960 0.409 0.000 0.216 344 G HA3 -0.244 3.961 3.960 0.409 0.000 0.216 344 G C 1.436 176.367 174.900 0.052 0.000 1.186 344 G CA 1.202 46.348 45.100 0.076 0.000 0.779 344 G HN 0.715 nan 8.290 nan 0.000 0.543 345 K N 0.259 120.662 120.400 0.005 0.000 2.057 345 K HA -0.121 4.445 4.320 0.409 0.000 0.207 345 K C 2.472 179.018 176.600 -0.090 0.000 1.049 345 K CA 1.590 57.859 56.287 -0.030 0.000 0.931 345 K CB -0.088 32.386 32.500 -0.042 0.000 0.714 345 K HN 0.261 nan 8.250 nan 0.000 0.440 346 E N -0.547 119.544 120.200 -0.181 0.000 2.110 346 E HA -0.141 4.454 4.350 0.409 0.000 0.193 346 E C 0.721 176.965 176.600 -0.594 0.000 0.988 346 E CA 1.206 57.339 56.400 -0.446 0.000 0.804 346 E CB 0.042 29.341 29.700 -0.668 0.000 0.745 346 E HN 0.267 nan 8.360 nan 0.000 0.458 347 F N -0.636 119.301 119.950 -0.021 0.000 2.708 347 F HA 0.287 5.060 4.527 0.409 0.000 0.300 347 F C 1.784 177.614 175.800 0.049 0.000 1.118 347 F CA -0.292 57.708 58.000 -0.000 0.000 1.307 347 F CB 0.129 39.077 39.000 -0.087 0.000 0.986 347 F HN -0.118 nan 8.300 nan 0.000 0.522 348 S N 1.220 116.990 115.700 0.118 0.000 2.372 348 S HA -0.280 4.436 4.470 0.409 0.000 0.227 348 S C 2.145 176.812 174.600 0.112 0.000 1.044 348 S CA 2.402 60.658 58.200 0.094 0.000 1.050 348 S CB -0.202 63.017 63.200 0.032 0.000 0.901 348 S HN 0.694 nan 8.310 nan 0.000 0.447 349 E N -0.977 119.284 120.200 0.101 0.000 2.435 349 E HA 0.052 4.647 4.350 0.409 0.000 0.195 349 E C 0.815 177.478 176.600 0.105 0.000 1.029 349 E CA -0.294 56.145 56.400 0.065 0.000 0.865 349 E CB -0.285 29.414 29.700 -0.002 0.000 0.833 349 E HN 0.541 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.984 119.950 0.057 0.000 2.286 350 F HA 0.000 4.772 4.527 0.409 0.000 0.279 350 F CA 0.000 58.031 58.000 0.051 0.000 1.383 350 F CB 0.000 39.049 39.000 0.082 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574