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 2v8g_1_C DATA FIRST_RESID 27 DATA SEQUENCE PLSIASGRLN QTILETGSQF GGVARWGQES HEFGMRRLAG TALDGAMRDW DATA SEQUENCE FTNECESLGC KVKVDKIGNM FAVYPGKNGG KPTATGSHLD TQPEAGKYDG DATA SEQUENCE ILGVLAGLEV LRTFKDNNYV PNYDVCVVVW FNEEGARFAR SCTGSSVWSH DATA SEQUENCE DLSLEEAYGL MSVGEDKPES VYDSLKNIGY IGDTPASYKE NEIDAHFELH DATA SEQUENCE IEQGPILEDE NKAIGIVTGV QAYNWQKVTV HGVGAHAGTT PWRLRKDALL DATA SEQUENCE MSSKMIVAAS EIAQRHNGLF TCGIIDAKPY SVNIIPGEVS FTLDFRHPSD DATA SEQUENCE DVLATMLKEA AAEFDRLIKI NDGGALSYES ETLQVSPAVN FHEVCIECVS DATA SEQUENCE RSAFAQFKKD QVRQIWSGAG HDSCQTAPHV PTSMIFIPSK DGLSHNYYEY DATA SEQUENCE SSPEEIENGF KVLLQAIINY DNYRVIRGHQ FP 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.284 177.300 -0.027 0.000 1.155 27 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 27 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 28 L N 1.705 122.896 121.223 -0.052 0.000 2.369 28 L HA 0.392 4.732 4.340 -0.000 0.000 0.279 28 L C 1.111 177.980 176.870 -0.002 0.000 1.108 28 L CA -0.208 54.609 54.840 -0.038 0.000 0.852 28 L CB 0.855 42.864 42.059 -0.082 0.000 1.169 28 L HN 0.587 nan 8.230 nan 0.000 0.452 29 S N 4.381 120.095 115.700 0.023 0.000 2.580 29 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 29 S C -0.472 174.164 174.600 0.061 0.000 1.329 29 S CA -0.648 57.573 58.200 0.035 0.000 1.036 29 S CB 1.218 64.438 63.200 0.034 0.000 0.919 29 S HN 0.406 nan 8.310 nan 0.000 0.515 30 I N 1.729 122.341 120.570 0.070 0.000 2.509 30 I HA 0.498 4.668 4.170 -0.000 0.000 0.293 30 I C 0.202 176.357 176.117 0.063 0.000 1.020 30 I CA -0.888 60.478 61.300 0.110 0.000 1.088 30 I CB 1.932 40.037 38.000 0.175 0.000 1.267 30 I HN 0.880 nan 8.210 nan 0.000 0.430 31 A N 4.419 127.262 122.820 0.038 0.000 2.544 31 A HA 0.283 4.603 4.320 -0.000 0.000 0.301 31 A C 0.429 178.009 177.584 -0.006 0.000 1.368 31 A CA -0.033 52.009 52.037 0.009 0.000 1.045 31 A CB -0.211 18.785 19.000 -0.008 0.000 1.129 31 A HN 0.668 nan 8.150 nan 0.000 0.540 32 S N 2.417 118.122 115.700 0.010 0.000 2.546 32 S HA 0.391 4.861 4.470 -0.000 0.000 0.290 32 S C 1.565 176.162 174.600 -0.007 0.000 1.262 32 S CA 1.117 59.322 58.200 0.009 0.000 1.083 32 S CB -0.223 62.987 63.200 0.016 0.000 0.859 32 S HN 2.261 nan 8.310 nan 0.000 0.495 33 G N 4.758 113.548 108.800 -0.017 0.000 2.199 33 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 33 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 33 G C 0.939 175.816 174.900 -0.039 0.000 0.982 33 G CA 0.607 45.694 45.100 -0.021 0.000 0.632 33 G HN 0.715 nan 8.290 nan 0.000 0.529 34 R N -0.133 120.330 120.500 -0.061 0.000 2.075 34 R HA 0.115 4.455 4.340 -0.000 0.000 0.232 34 R C 2.603 178.851 176.300 -0.087 0.000 1.126 34 R CA 1.834 57.896 56.100 -0.063 0.000 0.963 34 R CB -0.318 29.944 30.300 -0.065 0.000 0.858 34 R HN 0.560 nan 8.270 nan 0.000 0.435 35 L N 1.626 122.748 121.223 -0.168 0.000 2.043 35 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 35 L C 1.746 178.568 176.870 -0.080 0.000 1.075 35 L CA 2.196 56.930 54.840 -0.177 0.000 0.752 35 L CB -0.952 40.920 42.059 -0.312 0.000 0.891 35 L HN 0.234 nan 8.230 nan 0.000 0.432 36 N N -1.397 117.269 118.700 -0.056 0.000 2.120 36 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 36 N C 1.793 177.299 175.510 -0.006 0.000 1.024 36 N CA 1.333 54.375 53.050 -0.013 0.000 0.852 36 N CB -0.042 38.441 38.487 -0.007 0.000 1.003 36 N HN 0.396 nan 8.380 nan 0.000 0.424 37 Q N -0.406 119.389 119.800 -0.010 0.000 2.119 37 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 37 Q C 1.982 177.976 176.000 -0.011 0.000 0.972 37 Q CA 1.360 57.162 55.803 -0.001 0.000 0.847 37 Q CB -1.015 27.725 28.738 0.004 0.000 0.903 37 Q HN 0.417 nan 8.270 nan 0.000 0.433 38 T N 1.718 116.266 114.554 -0.010 0.000 2.746 38 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 38 T C 2.045 176.707 174.700 -0.063 0.000 1.039 38 T CA 1.000 63.096 62.100 -0.007 0.000 1.142 38 T CB -0.247 68.654 68.868 0.055 0.000 0.866 38 T HN 0.184 nan 8.240 nan 0.000 0.444 39 I N 0.812 121.346 120.570 -0.060 0.000 2.208 39 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 39 I C 2.270 178.311 176.117 -0.127 0.000 1.097 39 I CA 1.277 62.512 61.300 -0.108 0.000 1.363 39 I CB -0.440 37.493 38.000 -0.111 0.000 1.051 39 I HN 0.201 nan 8.210 nan 0.000 0.413 40 L N -0.061 121.119 121.223 -0.073 0.000 2.027 40 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 40 L C 2.518 179.411 176.870 0.039 0.000 1.074 40 L CA 1.454 56.296 54.840 0.004 0.000 0.745 40 L CB -0.647 41.443 42.059 0.052 0.000 0.898 40 L HN 0.240 nan 8.230 nan 0.000 0.433 41 E N -0.079 120.093 120.200 -0.048 0.000 2.051 41 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 41 E C 2.172 178.632 176.600 -0.233 0.000 0.991 41 E CA 2.054 58.381 56.400 -0.122 0.000 0.799 41 E CB -0.034 29.602 29.700 -0.105 0.000 0.748 41 E HN 0.576 nan 8.360 nan 0.000 0.449 42 T N -1.875 112.512 114.554 -0.279 0.000 2.821 42 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 42 T C 2.048 176.652 174.700 -0.159 0.000 1.046 42 T CA 1.094 62.988 62.100 -0.343 0.000 1.139 42 T CB -0.710 67.906 68.868 -0.420 0.000 0.871 42 T HN 0.200 nan 8.240 nan 0.000 0.454 43 G N 1.057 109.812 108.800 -0.076 0.000 2.421 43 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.216 43 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.216 43 G C 1.919 176.874 174.900 0.091 0.000 1.171 43 G CA 1.221 46.348 45.100 0.046 0.000 0.775 43 G HN 0.613 nan 8.290 nan 0.000 0.543 44 S N -0.348 115.351 115.700 -0.001 0.000 2.382 44 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 44 S C 2.331 176.692 174.600 -0.399 0.000 1.027 44 S CA 2.099 60.053 58.200 -0.409 0.000 0.991 44 S CB -0.223 62.700 63.200 -0.460 0.000 0.823 44 S HN 0.515 nan 8.310 nan 0.000 0.469 45 Q N -1.224 118.311 119.800 -0.442 0.000 2.250 45 Q HA 0.236 4.576 4.340 -0.000 0.000 0.200 45 Q C -0.462 175.100 176.000 -0.730 0.000 0.941 45 Q CA 0.590 55.986 55.803 -0.679 0.000 0.872 45 Q CB 0.274 28.415 28.738 -0.994 0.000 0.965 45 Q HN 0.654 nan 8.270 nan 0.000 0.480 46 F N -0.456 119.415 119.950 -0.132 0.000 2.371 46 F HA 0.439 4.966 4.527 -0.000 0.000 0.343 46 F C 0.580 176.345 175.800 -0.057 0.000 1.150 46 F CA -0.161 57.786 58.000 -0.088 0.000 1.220 46 F CB 1.552 40.496 39.000 -0.093 0.000 1.475 46 F HN 0.099 nan 8.300 nan 0.000 0.521 47 G N 0.499 109.341 108.800 0.070 0.000 2.175 47 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.182 47 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.182 47 G C 0.476 175.402 174.900 0.043 0.000 1.003 47 G CA -0.545 44.591 45.100 0.060 0.000 0.666 47 G HN 0.952 nan 8.290 nan 0.000 0.506 48 G N 0.088 108.884 108.800 -0.006 0.000 2.313 48 G HA2 0.634 4.594 3.960 -0.000 0.000 0.250 48 G HA3 0.634 4.594 3.960 -0.000 0.000 0.250 48 G C 0.367 175.225 174.900 -0.070 0.000 1.281 48 G CA 0.848 45.948 45.100 0.000 0.000 0.917 48 G HN 1.635 nan 8.290 nan 0.000 0.501 49 V N -0.787 119.121 119.914 -0.010 0.000 3.182 49 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 49 V C 0.879 176.863 176.094 -0.184 0.000 1.240 49 V CA -0.504 61.742 62.300 -0.091 0.000 1.063 49 V CB 0.993 32.794 31.823 -0.038 0.000 1.076 49 V HN 2.494 nan 8.190 nan 0.000 0.446 50 A N -0.083 122.608 122.820 -0.215 0.000 2.822 50 A HA -0.245 4.075 4.320 -0.000 0.000 0.287 50 A C 0.806 178.299 177.584 -0.153 0.000 1.479 50 A CA 1.383 53.254 52.037 -0.277 0.000 0.779 50 A CB -1.866 16.674 19.000 -0.766 0.000 1.022 50 A HN 1.615 nan 8.150 nan 0.000 0.532 51 R N -0.823 119.596 120.500 -0.136 0.000 2.494 51 R HA 0.104 4.444 4.340 -0.000 0.000 0.291 51 R C 0.881 177.159 176.300 -0.037 0.000 0.953 51 R CA 1.294 57.292 56.100 -0.169 0.000 1.098 51 R CB -0.072 30.107 30.300 -0.200 0.000 0.911 51 R HN 1.117 nan 8.270 nan 0.000 0.407 52 W N 3.440 124.702 121.300 -0.063 0.000 2.870 52 W HA 0.493 5.153 4.660 -0.000 0.000 0.358 52 W C -0.126 176.388 176.519 -0.009 0.000 1.043 52 W CA 0.103 57.438 57.345 -0.018 0.000 1.692 52 W CB 0.286 29.776 29.460 0.048 0.000 1.100 52 W HN 0.623 nan 8.180 nan 0.000 0.557 53 G N 0.390 109.074 108.800 -0.192 0.000 2.660 53 G HA2 0.191 4.151 3.960 -0.000 0.000 0.290 53 G HA3 0.191 4.151 3.960 -0.000 0.000 0.290 53 G C -0.125 174.667 174.900 -0.180 0.000 1.432 53 G CA -0.677 44.351 45.100 -0.120 0.000 0.807 53 G HN 0.023 nan 8.290 nan 0.000 0.485 54 Q N -0.551 119.185 119.800 -0.106 0.000 2.297 54 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 54 Q C 0.339 176.272 176.000 -0.112 0.000 0.962 54 Q CA 0.614 56.358 55.803 -0.097 0.000 0.879 54 Q CB 0.171 28.878 28.738 -0.052 0.000 0.947 54 Q HN 0.443 nan 8.270 nan 0.000 0.462 55 E N 0.616 120.729 120.200 -0.145 0.000 2.390 55 E HA -0.019 4.331 4.350 -0.000 0.000 0.261 55 E C 0.926 177.439 176.600 -0.145 0.000 1.076 55 E CA 0.181 56.512 56.400 -0.116 0.000 0.905 55 E CB 1.130 30.776 29.700 -0.091 0.000 0.984 55 E HN 0.138 nan 8.360 nan 0.000 0.427 56 S N 1.524 117.233 115.700 0.014 0.000 2.507 56 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 56 S C 1.218 175.920 174.600 0.171 0.000 0.988 56 S CA 0.967 59.212 58.200 0.075 0.000 0.944 56 S CB -0.331 62.922 63.200 0.088 0.000 0.762 56 S HN 0.639 nan 8.310 nan 0.000 0.526 57 H N -0.188 118.890 119.070 0.012 0.000 2.586 57 H HA 0.381 4.937 4.556 0.000 0.000 0.273 57 H C -0.095 175.012 175.328 -0.368 0.000 0.997 57 H CA -0.202 55.791 56.048 -0.091 0.000 1.177 57 H CB -0.360 29.465 29.762 0.104 0.000 1.471 57 H HN 0.507 nan 8.280 nan 0.000 0.538 58 E N 1.492 121.194 120.200 -0.829 0.000 2.232 58 E HA 0.255 4.605 4.350 -0.000 0.000 0.296 58 E C -1.066 174.445 176.600 -1.815 0.000 1.372 58 E CA -0.397 55.090 56.400 -1.521 0.000 1.527 58 E CB -0.179 28.762 29.700 -1.264 0.000 1.424 58 E HN 0.431 nan 8.360 nan 0.000 0.485 59 F N -2.653 116.387 119.950 -1.518 0.000 2.686 59 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 59 F C 0.062 175.637 175.800 -0.375 0.000 1.128 59 F CA -1.320 56.127 58.000 -0.921 0.000 0.946 59 F CB 0.613 39.290 39.000 -0.538 0.000 1.336 59 F HN -0.079 nan 8.300 nan 0.000 0.457 60 G N 0.995 109.758 108.800 -0.061 0.000 2.642 60 G HA2 0.711 4.671 3.960 -0.000 0.000 0.291 60 G HA3 0.711 4.671 3.960 -0.000 0.000 0.291 60 G C -1.315 173.668 174.900 0.138 0.000 1.345 60 G CA -1.077 44.063 45.100 0.067 0.000 1.043 60 G HN 0.556 nan 8.290 nan 0.000 0.528 61 M N -0.034 119.703 119.600 0.229 0.000 2.457 61 M HA 0.489 4.969 4.480 -0.000 0.000 0.300 61 M C -0.777 175.631 176.300 0.179 0.000 1.141 61 M CA -0.643 54.753 55.300 0.160 0.000 0.901 61 M CB 2.305 34.951 32.600 0.076 0.000 1.687 61 M HN 0.624 nan 8.290 nan 0.000 0.449 62 R N 1.965 122.539 120.500 0.123 0.000 2.575 62 R HA 0.459 4.799 4.340 -0.000 0.000 0.292 62 R C -1.149 175.189 176.300 0.063 0.000 1.246 62 R CA -0.241 55.914 56.100 0.091 0.000 0.973 62 R CB 1.193 31.552 30.300 0.098 0.000 1.187 62 R HN 0.812 nan 8.270 nan 0.000 0.478 63 R N 6.307 126.836 120.500 0.048 0.000 2.734 63 R HA 0.260 4.600 4.340 -0.000 0.000 0.268 63 R C -1.093 175.227 176.300 0.033 0.000 1.785 63 R CA -0.422 55.705 56.100 0.045 0.000 1.461 63 R CB 0.587 30.915 30.300 0.047 0.000 1.308 63 R HN 0.493 nan 8.270 nan 0.000 0.586 64 L N 2.340 123.581 121.223 0.030 0.000 2.417 64 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 64 L C 0.864 177.770 176.870 0.060 0.000 1.158 64 L CA -0.428 54.426 54.840 0.023 0.000 0.819 64 L CB 1.139 43.196 42.059 -0.005 0.000 1.112 64 L HN 0.517 nan 8.230 nan 0.000 0.458 65 A N 2.071 124.931 122.820 0.067 0.000 2.546 65 A HA 0.381 4.701 4.320 -0.000 0.000 0.243 65 A C 1.266 179.054 177.584 0.341 0.000 1.063 65 A CA 0.515 52.621 52.037 0.114 0.000 0.757 65 A CB -0.425 18.515 19.000 -0.099 0.000 0.991 65 A HN 1.152 nan 8.150 nan 0.000 0.503 66 G N 2.069 111.101 108.800 0.387 0.000 2.155 66 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 66 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 66 G C 0.552 175.598 174.900 0.244 0.000 0.983 66 G CA 1.347 46.684 45.100 0.395 0.000 0.676 66 G HN 2.042 nan 8.290 nan 0.000 0.528 67 T N -2.989 111.667 114.554 0.170 0.000 2.824 67 T HA 0.748 5.098 4.350 -0.000 0.000 0.277 67 T C 1.830 176.585 174.700 0.091 0.000 0.975 67 T CA 0.441 62.609 62.100 0.115 0.000 0.966 67 T CB 1.549 70.465 68.868 0.081 0.000 1.054 67 T HN 1.350 nan 8.240 nan 0.000 0.533 68 A N 0.414 123.282 122.820 0.080 0.000 1.917 68 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 68 A C 2.350 179.974 177.584 0.066 0.000 1.182 68 A CA 1.677 53.760 52.037 0.075 0.000 0.633 68 A CB -1.259 17.784 19.000 0.071 0.000 0.819 68 A HN 0.825 nan 8.150 nan 0.000 0.448 69 L N -0.841 120.423 121.223 0.069 0.000 2.093 69 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 69 L C 2.401 179.273 176.870 0.003 0.000 1.085 69 L CA 1.461 56.346 54.840 0.075 0.000 0.755 69 L CB -0.462 41.656 42.059 0.098 0.000 0.904 69 L HN 0.420 nan 8.230 nan 0.000 0.435 70 D N 0.103 120.507 120.400 0.007 0.000 2.097 70 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 70 D C 2.128 178.358 176.300 -0.116 0.000 0.989 70 D CA 1.539 55.518 54.000 -0.036 0.000 0.827 70 D CB -0.164 40.652 40.800 0.026 0.000 0.966 70 D HN 0.199 nan 8.370 nan 0.000 0.456 71 G N 0.226 108.990 108.800 -0.060 0.000 2.446 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 71 G C 1.753 176.623 174.900 -0.049 0.000 1.168 71 G CA 1.537 46.614 45.100 -0.038 0.000 0.771 71 G HN 0.458 nan 8.290 nan 0.000 0.551 72 A N 0.219 122.980 122.820 -0.098 0.000 1.902 72 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 72 A C 2.331 179.491 177.584 -0.708 0.000 1.181 72 A CA 2.373 54.272 52.037 -0.230 0.000 0.623 72 A CB -0.392 18.568 19.000 -0.068 0.000 0.818 72 A HN 0.413 nan 8.150 nan 0.000 0.443 73 M N -0.159 118.951 119.600 -0.818 0.000 2.117 73 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 73 M C 1.998 178.176 176.300 -0.204 0.000 1.065 73 M CA 1.671 56.510 55.300 -0.768 0.000 1.114 73 M CB -0.557 31.815 32.600 -0.380 0.000 1.361 73 M HN 0.369 nan 8.290 nan 0.000 0.408 74 R N 0.093 120.496 120.500 -0.162 0.000 2.091 74 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 74 R C 1.832 178.248 176.300 0.194 0.000 1.136 74 R CA 1.751 57.825 56.100 -0.043 0.000 0.959 74 R CB -0.599 29.434 30.300 -0.445 0.000 0.856 74 R HN 0.435 nan 8.270 nan 0.000 0.437 75 D N -0.644 119.854 120.400 0.165 0.000 2.123 75 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 75 D C 1.424 177.834 176.300 0.183 0.000 0.992 75 D CA 0.949 55.073 54.000 0.206 0.000 0.833 75 D CB -0.340 40.555 40.800 0.159 0.000 0.954 75 D HN 0.306 nan 8.370 nan 0.000 0.455 76 W N 0.629 121.916 121.300 -0.023 0.000 2.355 76 W HA -0.240 4.420 4.660 0.000 0.000 0.309 76 W C 2.138 178.716 176.519 0.099 0.000 1.206 76 W CA 1.216 58.594 57.345 0.055 0.000 1.284 76 W CB -0.648 28.862 29.460 0.083 0.000 1.145 76 W HN -0.049 nan 8.180 nan 0.000 0.502 77 F N 1.220 121.317 119.950 0.245 0.000 2.102 77 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 77 F C 2.775 178.525 175.800 -0.083 0.000 1.105 77 F CA 2.654 60.706 58.000 0.086 0.000 1.239 77 F CB -1.201 37.908 39.000 0.182 0.000 0.991 77 F HN -0.079 nan 8.300 nan 0.000 0.474 78 T N -0.482 114.053 114.554 -0.031 0.000 2.833 78 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 78 T C 2.100 176.671 174.700 -0.215 0.000 1.054 78 T CA 1.771 63.794 62.100 -0.129 0.000 1.135 78 T CB -0.698 68.223 68.868 0.089 0.000 0.869 78 T HN 0.408 nan 8.240 nan 0.000 0.466 79 N N 0.625 119.195 118.700 -0.217 0.000 2.142 79 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 79 N C 1.892 177.188 175.510 -0.357 0.000 1.023 79 N CA 1.240 54.145 53.050 -0.242 0.000 0.852 79 N CB -0.242 38.120 38.487 -0.209 0.000 0.998 79 N HN 0.480 nan 8.380 nan 0.000 0.424 80 E N 0.556 120.405 120.200 -0.585 0.000 2.058 80 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 80 E C 2.285 178.644 176.600 -0.401 0.000 0.997 80 E CA 0.754 56.795 56.400 -0.598 0.000 0.801 80 E CB -0.593 28.568 29.700 -0.898 0.000 0.746 80 E HN 0.431 nan 8.360 nan 0.000 0.450 81 C N 0.728 119.748 119.300 -0.466 0.000 2.432 81 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 81 C C 2.626 177.517 174.990 -0.166 0.000 1.249 81 C CA 0.609 59.429 59.018 -0.330 0.000 1.725 81 C CB -0.851 26.624 27.740 -0.442 0.000 2.028 81 C HN 0.500 nan 8.230 nan 0.000 0.477 82 E N 1.058 121.158 120.200 -0.167 0.000 2.153 82 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 82 E C 2.207 178.762 176.600 -0.076 0.000 0.988 82 E CA 1.535 57.877 56.400 -0.096 0.000 0.811 82 E CB -0.067 29.581 29.700 -0.086 0.000 0.746 82 E HN 0.789 nan 8.360 nan 0.000 0.466 83 S N -0.034 115.605 115.700 -0.102 0.000 2.481 83 S HA -0.050 4.419 4.470 -0.000 0.000 0.231 83 S C 1.631 176.213 174.600 -0.029 0.000 0.996 83 S CA 0.520 58.678 58.200 -0.072 0.000 0.942 83 S CB -0.081 63.061 63.200 -0.098 0.000 0.768 83 S HN 0.206 nan 8.310 nan 0.000 0.520 84 L N 0.683 121.900 121.223 -0.010 0.000 2.607 84 L HA 0.397 4.737 4.340 -0.000 0.000 0.228 84 L C 1.661 178.601 176.870 0.117 0.000 1.123 84 L CA 0.288 55.181 54.840 0.088 0.000 0.890 84 L CB -0.234 41.901 42.059 0.127 0.000 1.103 84 L HN 0.554 nan 8.230 nan 0.000 0.468 85 G N -0.599 108.214 108.800 0.022 0.000 2.131 85 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 85 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 85 G C 0.190 175.056 174.900 -0.056 0.000 0.990 85 G CA -0.205 44.872 45.100 -0.039 0.000 0.671 85 G HN 0.293 nan 8.290 nan 0.000 0.521 86 C N 0.292 119.597 119.300 0.007 0.000 2.605 86 C HA 0.612 5.072 4.460 -0.000 0.000 0.404 86 C C 0.897 175.889 174.990 0.002 0.000 1.284 86 C CA -0.354 58.681 59.018 0.027 0.000 2.199 86 C CB 1.098 28.869 27.740 0.053 0.000 2.647 86 C HN 0.506 nan 8.230 nan 0.000 0.604 87 K N 1.779 122.191 120.400 0.020 0.000 2.248 87 K HA 0.474 4.794 4.320 -0.000 0.000 0.281 87 K C -0.953 175.682 176.600 0.058 0.000 1.054 87 K CA -0.031 56.273 56.287 0.027 0.000 0.903 87 K CB 0.603 33.120 32.500 0.027 0.000 1.077 87 K HN 0.482 nan 8.250 nan 0.000 0.474 88 V N 5.867 125.812 119.914 0.050 0.000 2.318 88 V HA 0.291 4.411 4.120 -0.000 0.000 0.271 88 V C -0.064 176.100 176.094 0.116 0.000 1.030 88 V CA -0.759 61.593 62.300 0.087 0.000 0.844 88 V CB 0.837 32.694 31.823 0.057 0.000 1.015 88 V HN 0.623 nan 8.190 nan 0.000 0.460 89 K N 3.550 124.053 120.400 0.172 0.000 2.143 89 K HA 0.714 5.034 4.320 -0.000 0.000 0.272 89 K C -0.986 175.764 176.600 0.249 0.000 1.001 89 K CA -0.610 55.782 56.287 0.175 0.000 0.915 89 K CB 2.273 34.861 32.500 0.148 0.000 1.047 89 K HN 0.432 nan 8.250 nan 0.000 0.458 90 V N 3.115 123.147 119.914 0.196 0.000 2.487 90 V HA 0.099 4.219 4.120 -0.000 0.000 0.298 90 V C -0.196 176.020 176.094 0.203 0.000 1.028 90 V CA -1.000 61.438 62.300 0.230 0.000 0.860 90 V CB 1.555 33.487 31.823 0.182 0.000 0.991 90 V HN 0.876 nan 8.190 nan 0.000 0.427 91 D N 3.671 124.227 120.400 0.259 0.000 2.506 91 D HA 0.271 4.910 4.640 -0.000 0.000 0.272 91 D C 0.774 177.183 176.300 0.181 0.000 1.214 91 D CA -0.740 53.391 54.000 0.217 0.000 1.067 91 D CB 1.016 41.987 40.800 0.285 0.000 1.117 91 D HN 0.303 nan 8.370 nan 0.000 0.578 92 K N -0.973 119.524 120.400 0.162 0.000 2.280 92 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 92 K C 1.134 177.853 176.600 0.199 0.000 1.047 92 K CA 0.664 57.056 56.287 0.174 0.000 0.942 92 K CB -0.165 32.425 32.500 0.150 0.000 0.739 92 K HN 0.304 nan 8.250 nan 0.000 0.457 93 I N -0.351 120.304 120.570 0.141 0.000 3.914 93 I HA 0.159 4.329 4.170 -0.000 0.000 0.333 93 I C 0.589 176.681 176.117 -0.041 0.000 1.449 93 I CA 0.311 61.648 61.300 0.061 0.000 1.135 93 I CB 0.436 38.476 38.000 0.067 0.000 1.073 93 I HN 0.298 nan 8.210 nan 0.000 0.401 94 G N 0.698 109.537 108.800 0.065 0.000 2.176 94 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 94 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 94 G C 0.122 175.139 174.900 0.194 0.000 0.979 94 G CA 0.048 45.202 45.100 0.089 0.000 0.641 94 G HN 0.412 nan 8.290 nan 0.000 0.530 95 N N 0.602 119.442 118.700 0.233 0.000 2.492 95 N HA 0.463 5.203 4.740 -0.000 0.000 0.262 95 N C 0.538 176.088 175.510 0.066 0.000 1.202 95 N CA 0.637 53.753 53.050 0.111 0.000 0.926 95 N CB 0.475 39.069 38.487 0.179 0.000 1.078 95 N HN 0.427 nan 8.380 nan 0.000 0.454 96 M N 1.693 121.177 119.600 -0.194 0.000 2.364 96 M HA 0.429 4.909 4.480 -0.000 0.000 0.334 96 M C -1.005 175.079 176.300 -0.359 0.000 1.107 96 M CA -0.514 54.760 55.300 -0.043 0.000 0.988 96 M CB 1.296 33.950 32.600 0.089 0.000 1.673 96 M HN 0.272 nan 8.290 nan 0.000 0.441 97 F N 1.589 121.554 119.950 0.024 0.000 2.532 97 F HA 0.513 5.040 4.527 -0.000 0.000 0.365 97 F C 0.082 175.927 175.800 0.075 0.000 1.112 97 F CA -0.884 57.122 58.000 0.009 0.000 1.082 97 F CB 1.278 40.274 39.000 -0.007 0.000 1.319 97 F HN 0.622 nan 8.300 nan 0.000 0.457 98 A N 3.569 126.514 122.820 0.208 0.000 2.527 98 A HA 0.581 4.901 4.320 -0.000 0.000 0.313 98 A C -0.393 177.301 177.584 0.183 0.000 1.410 98 A CA -0.397 51.731 52.037 0.152 0.000 1.060 98 A CB -0.355 18.686 19.000 0.070 0.000 1.137 98 A HN 0.453 nan 8.150 nan 0.000 0.542 99 V N 3.662 123.684 119.914 0.181 0.000 2.385 99 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 99 V C -0.375 175.836 176.094 0.196 0.000 1.043 99 V CA -0.300 62.119 62.300 0.198 0.000 0.906 99 V CB 0.302 32.222 31.823 0.163 0.000 0.995 99 V HN 0.719 nan 8.190 nan 0.000 0.467 100 Y N 8.646 129.019 120.300 0.122 0.000 2.341 100 Y HA 0.485 5.035 4.550 -0.000 0.000 0.340 100 Y C -2.058 173.913 175.900 0.119 0.000 0.997 100 Y CA -2.747 55.425 58.100 0.120 0.000 1.149 100 Y CB 1.739 40.298 38.460 0.166 0.000 1.171 100 Y HN 0.469 nan 8.280 nan 0.000 0.494 101 P HA 0.162 nan 4.420 nan 0.000 0.271 101 P C -0.218 177.028 177.300 -0.089 0.000 1.220 101 P CA 0.200 63.208 63.100 -0.153 0.000 0.768 101 P CB 1.185 32.750 31.700 -0.225 0.000 0.848 102 G N 2.408 111.207 108.800 -0.001 0.000 2.552 102 G HA2 0.246 4.206 3.960 -0.000 0.000 0.324 102 G HA3 0.246 4.206 3.960 -0.000 0.000 0.324 102 G C 0.715 175.546 174.900 -0.114 0.000 1.217 102 G CA -0.697 44.383 45.100 -0.034 0.000 0.989 102 G HN 0.280 nan 8.290 nan 0.000 0.490 103 K N -0.327 119.962 120.400 -0.185 0.000 2.103 103 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 103 K C 1.037 177.514 176.600 -0.204 0.000 1.048 103 K CA 1.358 57.525 56.287 -0.200 0.000 0.930 103 K CB 0.084 32.442 32.500 -0.237 0.000 0.716 103 K HN 0.364 nan 8.250 nan 0.000 0.444 104 N N -0.817 117.705 118.700 -0.295 0.000 2.171 104 N HA 0.073 4.812 4.740 -0.000 0.000 0.212 104 N C 0.842 176.315 175.510 -0.062 0.000 1.184 104 N CA 0.727 53.621 53.050 -0.261 0.000 0.888 104 N CB 1.543 39.699 38.487 -0.552 0.000 1.038 104 N HN 0.267 nan 8.380 nan 0.000 0.517 105 G N 1.446 110.242 108.800 -0.006 0.000 2.574 105 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.301 105 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.301 105 G C 0.461 175.493 174.900 0.220 0.000 1.166 105 G CA 0.530 45.685 45.100 0.091 0.000 0.971 105 G HN 0.864 nan 8.290 nan 0.000 0.542 106 G N -0.567 108.348 108.800 0.191 0.000 2.806 106 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.236 106 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.236 106 G C 0.048 175.046 174.900 0.164 0.000 1.387 106 G CA 0.791 46.006 45.100 0.191 0.000 0.884 106 G HN 1.422 nan 8.290 nan 0.000 0.560 107 K N 1.969 122.449 120.400 0.133 0.000 2.447 107 K HA 0.231 4.551 4.320 -0.000 0.000 0.281 107 K C -1.834 174.881 176.600 0.191 0.000 1.031 107 K CA -0.465 55.909 56.287 0.146 0.000 1.019 107 K CB 0.589 33.169 32.500 0.133 0.000 0.918 107 K HN 0.382 nan 8.250 nan 0.000 0.476 108 P HA -0.008 nan 4.420 nan 0.000 0.271 108 P C -0.675 176.796 177.300 0.285 0.000 1.218 108 P CA -0.265 62.990 63.100 0.258 0.000 0.780 108 P CB 0.562 32.415 31.700 0.255 0.000 0.901 109 T N 1.825 116.577 114.554 0.329 0.000 2.779 109 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 109 T C 0.474 175.362 174.700 0.313 0.000 0.938 109 T CA 0.040 62.349 62.100 0.347 0.000 1.119 109 T CB 0.117 69.258 68.868 0.456 0.000 0.891 109 T HN 0.463 nan 8.240 nan 0.000 0.526 110 A N 3.313 126.308 122.820 0.290 0.000 2.312 110 A HA 0.748 5.068 4.320 -0.000 0.000 0.326 110 A C 0.358 178.107 177.584 0.275 0.000 1.172 110 A CA -0.648 51.574 52.037 0.308 0.000 0.821 110 A CB 1.194 20.419 19.000 0.376 0.000 1.166 110 A HN 0.695 nan 8.150 nan 0.000 0.493 111 T N 0.190 114.869 114.554 0.207 0.000 2.912 111 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 111 T C -0.218 174.544 174.700 0.103 0.000 1.052 111 T CA 0.389 62.543 62.100 0.089 0.000 0.996 111 T CB 1.322 70.244 68.868 0.090 0.000 1.070 111 T HN 2.106 nan 8.240 nan 0.000 0.465 112 G N 1.529 110.384 108.800 0.093 0.000 2.322 112 G HA2 0.564 4.524 3.960 -0.000 0.000 0.295 112 G HA3 0.564 4.524 3.960 -0.000 0.000 0.295 112 G C -0.988 174.091 174.900 0.299 0.000 1.369 112 G CA 0.303 45.499 45.100 0.161 0.000 0.821 112 G HN 0.933 nan 8.290 nan 0.000 0.536 113 S N -2.012 113.849 115.700 0.270 0.000 4.006 113 S HA 0.683 5.153 4.470 -0.000 0.000 0.292 113 S C -1.411 173.414 174.600 0.374 0.000 1.069 113 S CA 0.294 58.734 58.200 0.400 0.000 1.237 113 S CB 0.217 63.557 63.200 0.233 0.000 1.706 113 S HN 1.517 nan 8.310 nan 0.000 0.569 114 H N -0.178 118.995 119.070 0.172 0.000 2.747 114 H HA 0.707 5.263 4.556 -0.000 0.000 0.371 114 H C 0.012 175.338 175.328 -0.004 0.000 1.161 114 H CA -0.943 55.159 56.048 0.090 0.000 1.167 114 H CB 0.896 30.734 29.762 0.128 0.000 1.732 114 H HN 0.347 nan 8.280 nan 0.000 0.544 115 L N 0.240 121.452 121.223 -0.018 0.000 2.590 115 L HA 0.079 4.418 4.340 -0.000 0.000 0.227 115 L C 0.283 177.148 176.870 -0.008 0.000 1.099 115 L CA -0.083 54.700 54.840 -0.095 0.000 0.872 115 L CB 0.038 42.005 42.059 -0.154 0.000 1.088 115 L HN 0.773 nan 8.230 nan 0.000 0.479 116 D N 0.638 121.095 120.400 0.095 0.000 2.339 116 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 116 D C 0.078 176.474 176.300 0.160 0.000 1.115 116 D CA 0.048 54.103 54.000 0.092 0.000 0.917 116 D CB 1.726 42.546 40.800 0.034 0.000 1.192 116 D HN -0.035 nan 8.370 nan 0.000 0.428 117 T N -1.903 112.696 114.554 0.074 0.000 2.858 117 T HA 0.302 4.652 4.350 -0.000 0.000 0.285 117 T C 0.161 174.845 174.700 -0.025 0.000 1.052 117 T CA -0.975 61.154 62.100 0.049 0.000 1.009 117 T CB 1.799 70.683 68.868 0.027 0.000 1.241 117 T HN 0.333 nan 8.240 nan 0.000 0.542 118 Q N 0.917 120.653 119.800 -0.106 0.000 2.396 118 Q HA 0.271 4.610 4.340 -0.000 0.000 0.221 118 Q C -1.507 174.433 176.000 -0.099 0.000 1.025 118 Q CA -2.117 53.582 55.803 -0.173 0.000 0.946 118 Q CB 0.613 29.134 28.738 -0.361 0.000 1.224 118 Q HN 0.496 nan 8.270 nan 0.000 0.539 119 P HA -0.122 nan 4.420 nan 0.000 0.219 119 P C -0.545 176.726 177.300 -0.049 0.000 1.146 119 P CA 1.369 64.431 63.100 -0.062 0.000 0.808 119 P CB 0.477 32.132 31.700 -0.075 0.000 0.779 120 E N -0.435 119.688 120.200 -0.129 0.000 2.279 120 E HA 0.609 4.959 4.350 -0.000 0.000 0.252 120 E C -0.925 175.526 176.600 -0.247 0.000 0.894 120 E CA -0.599 55.648 56.400 -0.255 0.000 0.785 120 E CB 1.926 31.294 29.700 -0.553 0.000 1.237 120 E HN 0.015 nan 8.360 nan 0.000 0.418 121 A N 2.045 124.844 122.820 -0.036 0.000 2.485 121 A HA 0.896 5.216 4.320 -0.000 0.000 0.292 121 A C -0.024 177.638 177.584 0.129 0.000 1.147 121 A CA -0.481 51.567 52.037 0.017 0.000 0.750 121 A CB 1.546 20.547 19.000 0.002 0.000 1.331 121 A HN 0.526 nan 8.150 nan 0.000 0.419 122 G N -0.794 108.075 108.800 0.116 0.000 2.502 122 G HA2 0.476 4.436 3.960 -0.000 0.000 0.305 122 G HA3 0.476 4.436 3.960 -0.000 0.000 0.305 122 G C 0.108 175.002 174.900 -0.010 0.000 1.190 122 G CA -0.503 44.672 45.100 0.126 0.000 0.933 122 G HN 0.700 nan 8.290 nan 0.000 0.503 123 K N -0.590 119.684 120.400 -0.209 0.000 2.432 123 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 123 K C 0.978 177.241 176.600 -0.561 0.000 1.038 123 K CA 0.949 56.930 56.287 -0.509 0.000 0.986 123 K CB 0.089 32.043 32.500 -0.910 0.000 0.782 123 K HN 0.624 nan 8.250 nan 0.000 0.485 124 Y N -0.168 120.087 120.300 -0.075 0.000 2.558 124 Y HA 0.091 4.641 4.550 -0.000 0.000 0.273 124 Y C 0.593 176.381 175.900 -0.187 0.000 1.100 124 Y CA -0.803 57.221 58.100 -0.126 0.000 1.276 124 Y CB 0.263 38.647 38.460 -0.127 0.000 1.196 124 Y HN -0.075 nan 8.280 nan 0.000 0.527 125 D N 0.772 121.182 120.400 0.015 0.000 2.451 125 D HA 0.186 4.826 4.640 -0.000 0.000 0.254 125 D C 1.276 177.440 176.300 -0.226 0.000 1.204 125 D CA 1.828 55.801 54.000 -0.044 0.000 0.896 125 D CB 0.669 41.600 40.800 0.218 0.000 1.136 125 D HN 0.555 nan 8.370 nan 0.000 0.499 126 G N 4.248 112.752 108.800 -0.494 0.000 3.078 126 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.227 126 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.227 126 G C 1.526 176.156 174.900 -0.449 0.000 1.306 126 G CA 0.431 45.050 45.100 -0.803 0.000 0.841 126 G HN 0.566 nan 8.290 nan 0.000 0.530 127 I N 1.107 121.476 120.570 -0.335 0.000 2.194 127 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 127 I C 2.667 178.702 176.117 -0.136 0.000 1.093 127 I CA 1.762 62.940 61.300 -0.204 0.000 1.355 127 I CB -0.364 37.532 38.000 -0.172 0.000 1.046 127 I HN 0.398 nan 8.210 nan 0.000 0.413 128 L N 1.139 122.286 121.223 -0.127 0.000 2.013 128 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 128 L C 2.357 179.202 176.870 -0.042 0.000 1.073 128 L CA 2.424 57.228 54.840 -0.060 0.000 0.753 128 L CB -1.280 40.748 42.059 -0.053 0.000 0.890 128 L HN 0.227 nan 8.230 nan 0.000 0.432 129 G N -0.993 107.769 108.800 -0.064 0.000 2.421 129 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 129 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 129 G C 1.652 176.561 174.900 0.016 0.000 1.171 129 G CA 1.399 46.502 45.100 0.005 0.000 0.775 129 G HN 0.512 nan 8.290 nan 0.000 0.543 130 V N -0.196 119.701 119.914 -0.029 0.000 2.453 130 V HA 0.095 4.215 4.120 -0.000 0.000 0.247 130 V C 2.590 178.723 176.094 0.064 0.000 1.048 130 V CA 1.445 63.726 62.300 -0.032 0.000 1.049 130 V CB -0.315 31.379 31.823 -0.216 0.000 0.672 130 V HN 0.321 nan 8.190 nan 0.000 0.457 131 L N 0.452 121.703 121.223 0.047 0.000 2.156 131 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 131 L C 3.001 179.898 176.870 0.046 0.000 1.095 131 L CA 1.305 56.202 54.840 0.094 0.000 0.770 131 L CB -0.833 41.259 42.059 0.054 0.000 0.914 131 L HN 0.465 nan 8.230 nan 0.000 0.439 132 A N 0.459 123.303 122.820 0.040 0.000 1.902 132 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 132 A C 2.390 180.055 177.584 0.136 0.000 1.181 132 A CA 1.741 53.833 52.037 0.092 0.000 0.623 132 A CB -1.171 17.913 19.000 0.141 0.000 0.818 132 A HN 0.430 nan 8.150 nan 0.000 0.443 133 G N -0.299 108.561 108.800 0.101 0.000 2.446 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 133 G C 1.587 176.527 174.900 0.065 0.000 1.168 133 G CA 0.960 46.112 45.100 0.087 0.000 0.771 133 G HN 0.419 nan 8.290 nan 0.000 0.551 134 L N 0.059 121.352 121.223 0.116 0.000 2.013 134 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 134 L C 3.013 179.866 176.870 -0.030 0.000 1.073 134 L CA 1.617 56.498 54.840 0.069 0.000 0.753 134 L CB -0.242 41.916 42.059 0.164 0.000 0.890 134 L HN 0.208 nan 8.230 nan 0.000 0.432 135 E N -0.490 119.677 120.200 -0.054 0.000 2.118 135 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 135 E C 2.212 178.795 176.600 -0.029 0.000 0.992 135 E CA 1.212 57.512 56.400 -0.168 0.000 0.804 135 E CB -0.414 28.941 29.700 -0.576 0.000 0.741 135 E HN 0.375 nan 8.360 nan 0.000 0.458 136 V N 1.737 121.698 119.914 0.079 0.000 2.252 136 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 136 V C 2.565 178.293 176.094 -0.609 0.000 1.056 136 V CA 1.649 63.816 62.300 -0.221 0.000 1.022 136 V CB -0.614 31.024 31.823 -0.308 0.000 0.641 136 V HN 0.230 nan 8.190 nan 0.000 0.445 137 L N -0.786 120.171 121.223 -0.443 0.000 2.046 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 137 L C 2.795 179.484 176.870 -0.301 0.000 1.077 137 L CA 1.730 56.264 54.840 -0.510 0.000 0.747 137 L CB -0.705 41.151 42.059 -0.339 0.000 0.896 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 R N -0.557 119.848 120.500 -0.158 0.000 2.091 138 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 138 R C 2.311 178.604 176.300 -0.011 0.000 1.136 138 R CA 1.896 57.961 56.100 -0.060 0.000 0.959 138 R CB -0.624 29.643 30.300 -0.054 0.000 0.856 138 R HN 0.320 nan 8.270 nan 0.000 0.437 139 T N 0.748 115.286 114.554 -0.028 0.000 2.746 139 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 139 T C 1.533 176.343 174.700 0.183 0.000 1.039 139 T CA 1.220 63.357 62.100 0.062 0.000 1.142 139 T CB -0.236 68.698 68.868 0.109 0.000 0.866 139 T HN 0.209 nan 8.240 nan 0.000 0.444 140 F N 0.955 120.916 119.950 0.019 0.000 2.102 140 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 140 F C 2.626 178.506 175.800 0.133 0.000 1.105 140 F CA 0.712 58.768 58.000 0.093 0.000 1.239 140 F CB -0.113 38.876 39.000 -0.017 0.000 0.991 140 F HN 0.054 nan 8.300 nan 0.000 0.474 141 K N 0.911 121.478 120.400 0.279 0.000 2.026 141 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 141 K C 1.388 178.091 176.600 0.172 0.000 1.048 141 K CA 1.795 58.226 56.287 0.240 0.000 0.929 141 K CB -0.465 32.150 32.500 0.193 0.000 0.713 141 K HN -0.002 nan 8.250 nan 0.000 0.439 142 D N 0.145 120.627 120.400 0.135 0.000 2.182 142 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 142 D C 0.986 177.354 176.300 0.114 0.000 0.986 142 D CA 0.964 55.026 54.000 0.103 0.000 0.847 142 D CB -0.149 40.699 40.800 0.080 0.000 0.942 142 D HN 0.289 nan 8.370 nan 0.000 0.467 143 N N 0.583 119.376 118.700 0.156 0.000 2.280 143 N HA -0.028 4.712 4.740 -0.000 0.000 0.192 143 N C -0.339 175.275 175.510 0.173 0.000 1.109 143 N CA -0.021 53.121 53.050 0.153 0.000 0.855 143 N CB 0.329 38.914 38.487 0.163 0.000 0.974 143 N HN -0.022 nan 8.380 nan 0.000 0.482 144 N N 0.750 119.553 118.700 0.172 0.000 2.716 144 N HA -0.266 4.474 4.740 -0.000 0.000 0.250 144 N C -0.918 174.687 175.510 0.159 0.000 1.033 144 N CA 0.754 53.891 53.050 0.146 0.000 0.727 144 N CB -1.963 36.579 38.487 0.091 0.000 0.950 144 N HN 0.482 nan 8.380 nan 0.000 0.541 145 Y N -0.277 120.061 120.300 0.063 0.000 2.328 145 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 145 Y C -0.215 175.621 175.900 -0.107 0.000 1.008 145 Y CA -0.797 57.277 58.100 -0.042 0.000 1.129 145 Y CB 1.047 39.465 38.460 -0.070 0.000 1.185 145 Y HN -0.053 nan 8.280 nan 0.000 0.476 146 V N 9.201 128.726 119.914 -0.648 0.000 2.370 146 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 146 V C -2.043 173.564 176.094 -0.811 0.000 1.023 146 V CA -1.954 60.056 62.300 -0.485 0.000 0.857 146 V CB 0.994 32.656 31.823 -0.267 0.000 0.985 146 V HN 0.724 nan 8.190 nan 0.000 0.443 147 P HA 0.183 nan 4.420 nan 0.000 0.272 147 P C 0.424 177.581 177.300 -0.239 0.000 1.230 147 P CA -0.236 62.626 63.100 -0.396 0.000 0.788 147 P CB 0.920 32.567 31.700 -0.088 0.000 0.949 148 N N -0.057 118.547 118.700 -0.159 0.000 2.244 148 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 148 N C 0.165 175.402 175.510 -0.456 0.000 1.016 148 N CA 1.478 54.369 53.050 -0.265 0.000 0.866 148 N CB -0.174 38.212 38.487 -0.168 0.000 0.980 148 N HN 0.521 nan 8.380 nan 0.000 0.430 149 Y N 0.485 120.795 120.300 0.017 0.000 2.570 149 Y HA 0.243 4.793 4.550 -0.000 0.000 0.345 149 Y C -0.165 175.807 175.900 0.119 0.000 1.014 149 Y CA -1.321 56.816 58.100 0.060 0.000 1.063 149 Y CB 0.942 39.449 38.460 0.079 0.000 1.272 149 Y HN -0.216 nan 8.280 nan 0.000 0.477 150 D N 0.992 121.569 120.400 0.294 0.000 2.506 150 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 150 D C -0.789 175.708 176.300 0.327 0.000 1.143 150 D CA 0.612 54.771 54.000 0.264 0.000 0.871 150 D CB 0.776 41.704 40.800 0.214 0.000 1.190 150 D HN 0.136 nan 8.370 nan 0.000 0.459 151 V N 1.552 121.685 119.914 0.365 0.000 2.735 151 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 151 V C 0.046 176.338 176.094 0.329 0.000 1.061 151 V CA -0.800 61.722 62.300 0.370 0.000 0.913 151 V CB 1.800 33.887 31.823 0.440 0.000 1.005 151 V HN 0.926 nan 8.190 nan 0.000 0.428 152 C N 2.777 122.245 119.300 0.281 0.000 2.898 152 C HA 0.903 5.363 4.460 -0.000 0.000 0.304 152 C C -0.675 174.431 174.990 0.193 0.000 1.237 152 C CA -0.725 58.442 59.018 0.248 0.000 1.529 152 C CB 1.006 28.910 27.740 0.274 0.000 2.021 152 C HN 0.608 nan 8.230 nan 0.000 0.474 153 V N 3.167 123.181 119.914 0.166 0.000 2.370 153 V HA 0.563 4.683 4.120 -0.000 0.000 0.279 153 V C 0.053 176.161 176.094 0.023 0.000 1.029 153 V CA -0.231 62.153 62.300 0.140 0.000 0.870 153 V CB 1.240 33.209 31.823 0.243 0.000 0.984 153 V HN 0.834 nan 8.190 nan 0.000 0.451 154 V N 5.519 125.329 119.914 -0.173 0.000 2.435 154 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 154 V C -0.112 175.631 176.094 -0.586 0.000 1.030 154 V CA -0.632 61.275 62.300 -0.656 0.000 0.881 154 V CB 1.872 32.996 31.823 -1.165 0.000 0.983 154 V HN 0.598 nan 8.190 nan 0.000 0.445 155 V N 4.012 123.548 119.914 -0.631 0.000 2.313 155 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 155 V C -0.614 175.243 176.094 -0.395 0.000 1.017 155 V CA -0.698 61.339 62.300 -0.437 0.000 0.823 155 V CB 0.730 32.299 31.823 -0.423 0.000 1.010 155 V HN 0.889 nan 8.190 nan 0.000 0.443 156 W N 3.658 124.902 121.300 -0.094 0.000 2.261 156 W HA 0.475 5.135 4.660 -0.000 0.000 0.323 156 W C 0.167 176.731 176.519 0.075 0.000 1.243 156 W CA -0.573 56.758 57.345 -0.024 0.000 1.210 156 W CB 0.477 29.928 29.460 -0.016 0.000 1.149 156 W HN 0.524 nan 8.180 nan 0.000 0.562 157 F N 3.854 123.948 119.950 0.241 0.000 2.471 157 F HA 0.102 4.629 4.527 -0.000 0.000 0.353 157 F C 1.044 176.942 175.800 0.163 0.000 1.113 157 F CA -0.653 57.444 58.000 0.161 0.000 1.262 157 F CB 0.356 39.440 39.000 0.140 0.000 1.146 157 F HN 0.529 nan 8.300 nan 0.000 0.578 158 N N 3.303 121.387 118.700 -1.026 0.000 2.678 158 N HA -0.261 4.479 4.740 -0.000 0.000 0.268 158 N C 1.046 176.398 175.510 -0.263 0.000 1.010 158 N CA 1.056 53.654 53.050 -0.752 0.000 0.784 158 N CB -0.528 37.347 38.487 -1.019 0.000 0.905 158 N HN 0.804 nan 8.380 nan 0.000 0.552 159 E N 0.391 120.478 120.200 -0.188 0.000 2.107 159 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 159 E C 0.859 177.334 176.600 -0.207 0.000 0.982 159 E CA 0.908 57.174 56.400 -0.224 0.000 0.809 159 E CB 0.190 29.616 29.700 -0.455 0.000 0.756 159 E HN 0.590 nan 8.360 nan 0.000 0.459 160 E N -0.252 119.843 120.200 -0.175 0.000 2.072 160 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 160 E C 1.198 177.853 176.600 0.091 0.000 0.985 160 E CA 1.068 57.433 56.400 -0.058 0.000 0.801 160 E CB -0.262 29.409 29.700 -0.048 0.000 0.750 160 E HN 0.435 nan 8.360 nan 0.000 0.452 161 G N 0.452 109.316 108.800 0.108 0.000 2.198 161 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 161 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 161 G C 0.798 175.808 174.900 0.184 0.000 1.042 161 G CA 0.855 46.106 45.100 0.251 0.000 0.791 161 G HN 0.499 nan 8.290 nan 0.000 0.502 162 A N -0.377 122.483 122.820 0.066 0.000 1.909 162 A HA 0.474 4.794 4.320 -0.000 0.000 0.210 162 A C 2.061 179.604 177.584 -0.069 0.000 1.273 162 A CA 1.607 53.632 52.037 -0.020 0.000 0.654 162 A CB -0.137 18.823 19.000 -0.066 0.000 0.945 162 A HN 0.432 nan 8.150 nan 0.000 0.471 163 R N -1.748 118.679 120.500 -0.123 0.000 2.115 163 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 163 R C -0.862 175.064 176.300 -0.622 0.000 1.100 163 R CA 0.743 56.617 56.100 -0.376 0.000 0.980 163 R CB -0.056 29.970 30.300 -0.456 0.000 0.875 163 R HN 0.406 nan 8.270 nan 0.000 0.445 164 F N -0.646 119.347 119.950 0.071 0.000 2.507 164 F HA 0.431 4.958 4.527 0.000 0.000 0.328 164 F C 0.138 176.017 175.800 0.132 0.000 1.136 164 F CA -1.225 56.840 58.000 0.109 0.000 0.930 164 F CB 1.844 40.931 39.000 0.146 0.000 1.166 164 F HN -0.138 nan 8.300 nan 0.000 0.436 165 A N 3.559 126.553 122.820 0.290 0.000 3.046 165 A HA 0.428 4.748 4.320 -0.000 0.000 0.259 165 A C 0.263 178.079 177.584 0.387 0.000 1.843 165 A CA 0.166 52.381 52.037 0.296 0.000 1.451 165 A CB -0.855 18.270 19.000 0.208 0.000 1.025 165 A HN 0.624 nan 8.150 nan 0.000 0.625 166 R N 0.355 121.076 120.500 0.368 0.000 2.658 166 R HA 0.279 4.619 4.340 -0.000 0.000 0.287 166 R C -0.361 176.015 176.300 0.127 0.000 1.209 166 R CA 0.365 56.598 56.100 0.222 0.000 1.046 166 R CB 0.360 30.753 30.300 0.155 0.000 1.247 166 R HN 0.400 nan 8.270 nan 0.000 0.405 167 S N 1.942 117.615 115.700 -0.045 0.000 2.585 167 S HA 0.233 4.703 4.470 -0.000 0.000 0.273 167 S C 0.393 174.947 174.600 -0.076 0.000 1.339 167 S CA 0.297 58.464 58.200 -0.056 0.000 1.028 167 S CB 0.708 63.823 63.200 -0.142 0.000 0.906 167 S HN 1.019 nan 8.310 nan 0.000 0.528 168 C N 1.700 120.960 119.300 -0.066 0.000 4.235 168 C HA -0.144 4.316 4.460 -0.000 0.000 0.301 168 C C 1.807 176.798 174.990 0.002 0.000 1.409 168 C CA 0.554 59.535 59.018 -0.062 0.000 2.024 168 C CB -3.490 24.195 27.740 -0.093 0.000 1.286 168 C HN 1.062 nan 8.230 nan 0.000 0.746 169 T N 0.938 115.519 114.554 0.045 0.000 2.607 169 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 169 T C 2.032 176.871 174.700 0.232 0.000 1.049 169 T CA 2.348 64.532 62.100 0.140 0.000 1.162 169 T CB -0.282 68.701 68.868 0.192 0.000 0.863 169 T HN 0.896 nan 8.240 nan 0.000 0.424 170 G N 1.235 110.242 108.800 0.345 0.000 2.421 170 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 170 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 170 G C 1.951 177.106 174.900 0.425 0.000 1.171 170 G CA 1.465 46.838 45.100 0.455 0.000 0.775 170 G HN 0.634 nan 8.290 nan 0.000 0.543 171 S N 0.302 116.132 115.700 0.215 0.000 2.402 171 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 171 S C 2.402 177.050 174.600 0.081 0.000 1.021 171 S CA 1.652 59.763 58.200 -0.149 0.000 0.974 171 S CB -0.340 62.327 63.200 -0.889 0.000 0.800 171 S HN 0.196 nan 8.310 nan 0.000 0.484 172 S N 1.289 117.038 115.700 0.082 0.000 2.382 172 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 172 S C 1.934 176.639 174.600 0.176 0.000 1.027 172 S CA 1.204 59.466 58.200 0.103 0.000 0.991 172 S CB -0.540 62.685 63.200 0.042 0.000 0.823 172 S HN 0.456 nan 8.310 nan 0.000 0.469 173 V N 0.057 120.091 119.914 0.200 0.000 2.295 173 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 173 V C 1.834 178.093 176.094 0.275 0.000 1.049 173 V CA 1.780 64.181 62.300 0.169 0.000 1.024 173 V CB -0.753 31.149 31.823 0.132 0.000 0.648 173 V HN 0.700 nan 8.190 nan 0.000 0.447 174 W N 1.707 123.150 121.300 0.237 0.000 2.321 174 W HA -0.271 4.389 4.660 -0.000 0.000 0.306 174 W C 2.671 179.450 176.519 0.434 0.000 1.217 174 W CA 2.174 59.729 57.345 0.350 0.000 1.257 174 W CB -0.175 29.596 29.460 0.517 0.000 1.145 174 W HN 0.359 nan 8.180 nan 0.000 0.509 175 S N -1.789 114.229 115.700 0.530 0.000 2.593 175 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 175 S C 0.474 175.328 174.600 0.422 0.000 0.966 175 S CA 0.821 59.233 58.200 0.354 0.000 0.914 175 S CB -0.853 62.591 63.200 0.407 0.000 0.776 175 S HN 0.592 nan 8.310 nan 0.000 0.523 176 H N -0.575 118.588 119.070 0.155 0.000 3.109 176 H HA -0.168 4.388 4.556 -0.000 0.000 0.245 176 H C 0.419 175.798 175.328 0.086 0.000 1.187 176 H CA 0.770 56.882 56.048 0.106 0.000 1.136 176 H CB -1.646 28.193 29.762 0.128 0.000 1.243 176 H HN 0.601 nan 8.280 nan 0.000 0.328 177 D N 0.633 121.144 120.400 0.185 0.000 2.323 177 D HA 0.094 4.734 4.640 -0.000 0.000 0.209 177 D C 0.444 176.772 176.300 0.046 0.000 0.973 177 D CA 0.462 54.516 54.000 0.090 0.000 0.874 177 D CB 0.442 41.274 40.800 0.053 0.000 0.930 177 D HN 0.243 nan 8.370 nan 0.000 0.521 178 L N 0.522 121.774 121.223 0.047 0.000 2.464 178 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 178 L C -0.651 176.208 176.870 -0.019 0.000 0.965 178 L CA -0.667 54.182 54.840 0.015 0.000 0.833 178 L CB 1.793 43.867 42.059 0.025 0.000 1.296 178 L HN -0.021 nan 8.230 nan 0.000 0.405 179 S N 3.491 119.165 115.700 -0.044 0.000 2.580 179 S HA 0.209 4.679 4.470 -0.000 0.000 0.274 179 S C 1.085 175.608 174.600 -0.128 0.000 1.329 179 S CA -0.418 57.724 58.200 -0.096 0.000 1.036 179 S CB 1.018 64.171 63.200 -0.080 0.000 0.919 179 S HN 0.787 nan 8.310 nan 0.000 0.515 180 L N 1.425 122.529 121.223 -0.199 0.000 2.042 180 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 180 L C 2.177 178.804 176.870 -0.406 0.000 1.076 180 L CA 2.042 56.674 54.840 -0.348 0.000 0.749 180 L CB -1.165 40.661 42.059 -0.389 0.000 0.893 180 L HN 0.819 nan 8.230 nan 0.000 0.432 181 E N -0.307 119.767 120.200 -0.211 0.000 2.072 181 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 181 E C 2.195 178.785 176.600 -0.016 0.000 0.985 181 E CA 1.436 57.787 56.400 -0.082 0.000 0.801 181 E CB -0.258 29.417 29.700 -0.043 0.000 0.750 181 E HN 0.609 nan 8.360 nan 0.000 0.452 182 E N -0.065 120.117 120.200 -0.029 0.000 2.072 182 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 182 E C 1.968 178.590 176.600 0.037 0.000 0.985 182 E CA 0.841 57.249 56.400 0.013 0.000 0.801 182 E CB -0.063 29.641 29.700 0.008 0.000 0.750 182 E HN 0.249 nan 8.360 nan 0.000 0.452 183 A N 0.478 123.298 122.820 -0.001 0.000 1.902 183 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 183 A C 1.901 179.550 177.584 0.109 0.000 1.181 183 A CA 1.231 53.288 52.037 0.033 0.000 0.623 183 A CB -0.806 18.187 19.000 -0.012 0.000 0.818 183 A HN 0.345 nan 8.150 nan 0.000 0.443 184 Y N 0.052 120.358 120.300 0.010 0.000 2.256 184 Y HA -0.080 4.469 4.550 -0.000 0.000 0.288 184 Y C 2.602 178.516 175.900 0.024 0.000 1.155 184 Y CA 0.595 58.706 58.100 0.018 0.000 1.203 184 Y CB -1.031 37.413 38.460 -0.027 0.000 0.980 184 Y HN 0.326 nan 8.280 nan 0.000 0.530 185 G N -1.007 107.903 108.800 0.184 0.000 3.042 185 G HA2 0.117 4.076 3.960 -0.000 0.000 0.212 185 G HA3 0.117 4.076 3.960 -0.000 0.000 0.212 185 G C 0.433 175.419 174.900 0.143 0.000 1.166 185 G CA -0.307 44.871 45.100 0.131 0.000 0.767 185 G HN 0.123 nan 8.290 nan 0.000 0.546 186 L N 1.950 123.264 121.223 0.151 0.000 2.513 186 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 186 L C 0.264 177.344 176.870 0.351 0.000 1.187 186 L CA -0.110 54.861 54.840 0.219 0.000 0.895 186 L CB 0.755 42.940 42.059 0.209 0.000 1.147 186 L HN 0.055 nan 8.230 nan 0.000 0.483 187 M N 2.421 122.234 119.600 0.355 0.000 2.318 187 M HA 0.234 4.714 4.480 -0.000 0.000 0.347 187 M C 0.307 176.800 176.300 0.321 0.000 1.175 187 M CA -0.561 54.943 55.300 0.340 0.000 1.075 187 M CB 1.468 34.179 32.600 0.186 0.000 1.614 187 M HN 0.603 nan 8.290 nan 0.000 0.456 188 S N 1.451 117.253 115.700 0.169 0.000 2.562 188 S HA 0.429 4.899 4.470 -0.000 0.000 0.281 188 S C -0.023 174.492 174.600 -0.142 0.000 1.333 188 S CA -0.819 57.221 58.200 -0.267 0.000 1.052 188 S CB 0.962 63.997 63.200 -0.275 0.000 0.884 188 S HN 0.598 nan 8.310 nan 0.000 0.506 189 V N 2.907 122.698 119.914 -0.205 0.000 2.630 189 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 189 V C 0.871 176.900 176.094 -0.107 0.000 1.046 189 V CA 0.693 62.929 62.300 -0.107 0.000 0.934 189 V CB 0.788 32.568 31.823 -0.072 0.000 1.003 189 V HN 1.821 nan 8.190 nan 0.000 0.451 190 G N 3.933 112.689 108.800 -0.072 0.000 2.291 190 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.271 190 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.271 190 G C -0.395 174.470 174.900 -0.058 0.000 1.099 190 G CA 0.588 45.648 45.100 -0.065 0.000 0.919 190 G HN 1.272 nan 8.290 nan 0.000 0.496 191 E N -0.464 119.707 120.200 -0.049 0.000 2.431 191 E HA 0.399 4.749 4.350 -0.000 0.000 0.287 191 E C 0.513 177.097 176.600 -0.027 0.000 1.032 191 E CA 0.016 56.394 56.400 -0.037 0.000 0.839 191 E CB 0.449 30.131 29.700 -0.031 0.000 1.218 191 E HN 0.095 nan 8.360 nan 0.000 0.424 192 D N 2.188 122.573 120.400 -0.025 0.000 2.371 192 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 192 D C 0.083 176.381 176.300 -0.004 0.000 0.986 192 D CA 0.438 54.427 54.000 -0.018 0.000 0.899 192 D CB 0.213 40.999 40.800 -0.023 0.000 0.902 192 D HN 0.038 nan 8.370 nan 0.000 0.530 193 K N 1.763 122.164 120.400 0.001 0.000 2.499 193 K HA 0.330 4.650 4.320 -0.000 0.000 0.215 193 K C -2.578 174.035 176.600 0.022 0.000 1.041 193 K CA -2.097 54.199 56.287 0.014 0.000 1.031 193 K CB 1.299 33.809 32.500 0.017 0.000 1.479 193 K HN 0.033 nan 8.250 nan 0.000 0.518 194 P HA 0.126 nan 4.420 nan 0.000 0.275 194 P C -0.889 176.459 177.300 0.079 0.000 1.227 194 P CA -0.295 62.831 63.100 0.045 0.000 0.781 194 P CB 1.124 32.852 31.700 0.047 0.000 0.906 195 E N 0.398 120.670 120.200 0.120 0.000 2.433 195 E HA 0.574 4.924 4.350 -0.000 0.000 0.273 195 E C -0.837 175.933 176.600 0.283 0.000 0.950 195 E CA -1.053 55.446 56.400 0.166 0.000 0.796 195 E CB 1.213 30.999 29.700 0.143 0.000 1.330 195 E HN 0.353 nan 8.360 nan 0.000 0.455 196 S N 0.003 115.854 115.700 0.252 0.000 2.672 196 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 196 S C 1.140 175.870 174.600 0.217 0.000 1.207 196 S CA -0.665 57.694 58.200 0.265 0.000 1.002 196 S CB 1.457 64.766 63.200 0.181 0.000 0.998 196 S HN 0.423 nan 8.310 nan 0.000 0.542 197 V N 1.058 120.966 119.914 -0.010 0.000 2.324 197 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 197 V C 2.008 178.074 176.094 -0.048 0.000 1.060 197 V CA 2.389 64.534 62.300 -0.259 0.000 1.042 197 V CB -1.343 30.294 31.823 -0.310 0.000 0.650 197 V HN 0.927 nan 8.190 nan 0.000 0.450 198 Y N 1.383 121.602 120.300 -0.135 0.000 2.097 198 Y HA -0.284 4.265 4.550 -0.000 0.000 0.282 198 Y C 2.326 178.118 175.900 -0.181 0.000 1.152 198 Y CA 2.249 60.155 58.100 -0.323 0.000 1.136 198 Y CB -0.483 37.691 38.460 -0.476 0.000 0.975 198 Y HN 0.348 nan 8.280 nan 0.000 0.498 199 D N -0.870 119.525 120.400 -0.009 0.000 2.117 199 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 199 D C 2.380 178.665 176.300 -0.025 0.000 0.987 199 D CA 1.794 55.777 54.000 -0.028 0.000 0.829 199 D CB -0.310 40.537 40.800 0.078 0.000 0.961 199 D HN 0.309 nan 8.370 nan 0.000 0.460 200 S N 0.062 115.798 115.700 0.060 0.000 2.353 200 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 200 S C 2.156 176.781 174.600 0.041 0.000 1.035 200 S CA 0.709 58.981 58.200 0.119 0.000 1.025 200 S CB -0.425 62.953 63.200 0.297 0.000 0.902 200 S HN 0.234 nan 8.310 nan 0.000 0.440 201 L N 1.181 122.370 121.223 -0.056 0.000 2.083 201 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 201 L C 2.669 179.479 176.870 -0.100 0.000 1.083 201 L CA 1.123 55.912 54.840 -0.086 0.000 0.752 201 L CB -0.394 41.541 42.059 -0.207 0.000 0.899 201 L HN 0.238 nan 8.230 nan 0.000 0.433 202 K N 0.172 120.435 120.400 -0.228 0.000 2.057 202 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 202 K C 1.903 178.441 176.600 -0.103 0.000 1.050 202 K CA 1.335 57.479 56.287 -0.237 0.000 0.935 202 K CB -0.045 32.232 32.500 -0.372 0.000 0.715 202 K HN 0.258 nan 8.250 nan 0.000 0.439 203 N N 1.300 119.968 118.700 -0.054 0.000 2.094 203 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 203 N C 1.702 177.233 175.510 0.036 0.000 1.023 203 N CA 1.533 54.583 53.050 0.000 0.000 0.857 203 N CB -0.202 38.303 38.487 0.029 0.000 1.013 203 N HN 0.455 nan 8.380 nan 0.000 0.426 204 I N -4.522 116.096 120.570 0.081 0.000 3.883 204 I HA 0.368 4.538 4.170 -0.000 0.000 0.326 204 I C 0.760 176.988 176.117 0.185 0.000 1.283 204 I CA 0.180 61.580 61.300 0.166 0.000 1.161 204 I CB -0.195 37.943 38.000 0.229 0.000 1.012 204 I HN 0.014 nan 8.210 nan 0.000 0.421 205 G N 1.671 110.493 108.800 0.037 0.000 2.256 205 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.272 205 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.272 205 G C -0.249 174.462 174.900 -0.314 0.000 1.076 205 G CA 0.314 45.337 45.100 -0.129 0.000 0.882 205 G HN 0.624 nan 8.290 nan 0.000 0.497 206 Y N -0.907 119.368 120.300 -0.043 0.000 2.698 206 Y HA 0.441 4.991 4.550 -0.000 0.000 0.261 206 Y C 1.209 177.078 175.900 -0.052 0.000 1.104 206 Y CA -0.757 57.328 58.100 -0.026 0.000 1.145 206 Y CB 0.589 39.049 38.460 0.000 0.000 1.191 206 Y HN 0.329 nan 8.280 nan 0.000 0.564 207 I N 1.265 121.829 120.570 -0.009 0.000 2.281 207 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 207 I C 1.049 177.175 176.117 0.016 0.000 1.085 207 I CA -0.150 61.149 61.300 -0.002 0.000 1.257 207 I CB 0.291 38.235 38.000 -0.094 0.000 1.430 207 I HN 0.275 nan 8.210 nan 0.000 0.489 208 G N 3.940 112.781 108.800 0.068 0.000 2.557 208 G HA2 0.141 4.101 3.960 -0.000 0.000 0.292 208 G HA3 0.141 4.101 3.960 -0.000 0.000 0.292 208 G C 0.376 175.315 174.900 0.065 0.000 1.237 208 G CA -0.327 44.809 45.100 0.060 0.000 0.978 208 G HN 0.558 nan 8.290 nan 0.000 0.498 209 D N -0.979 119.451 120.400 0.050 0.000 2.183 209 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 209 D C 1.716 178.044 176.300 0.047 0.000 0.962 209 D CA 1.076 55.101 54.000 0.042 0.000 0.849 209 D CB 0.006 40.821 40.800 0.025 0.000 0.978 209 D HN 0.445 nan 8.370 nan 0.000 0.488 210 T N 1.390 115.976 114.554 0.054 0.000 2.919 210 T HA 0.229 4.579 4.350 -0.000 0.000 0.302 210 T C -2.730 172.002 174.700 0.054 0.000 1.031 210 T CA -1.552 60.572 62.100 0.039 0.000 1.127 210 T CB 1.669 70.552 68.868 0.023 0.000 0.952 210 T HN -0.257 nan 8.240 nan 0.000 0.540 211 P HA 0.315 nan 4.420 nan 0.000 0.271 211 P C -0.784 176.554 177.300 0.063 0.000 1.216 211 P CA -0.487 62.628 63.100 0.025 0.000 0.776 211 P CB 0.416 32.105 31.700 -0.018 0.000 0.881 212 A N 1.929 124.799 122.820 0.082 0.000 3.056 212 A HA 0.448 4.768 4.320 -0.000 0.000 0.274 212 A C 0.278 177.925 177.584 0.105 0.000 1.661 212 A CA 0.292 52.438 52.037 0.183 0.000 1.363 212 A CB -1.071 18.027 19.000 0.164 0.000 1.139 212 A HN 0.405 nan 8.150 nan 0.000 0.598 213 S N 0.212 115.919 115.700 0.012 0.000 2.543 213 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 213 S C 0.347 174.593 174.600 -0.589 0.000 1.152 213 S CA -0.485 57.607 58.200 -0.180 0.000 0.910 213 S CB 0.493 63.645 63.200 -0.081 0.000 1.105 213 S HN 0.957 nan 8.310 nan 0.000 0.465 214 Y N 3.749 123.375 120.300 -1.124 0.000 2.569 214 Y HA 0.258 4.808 4.550 -0.000 0.000 0.293 214 Y C 1.408 176.928 175.900 -0.633 0.000 1.144 214 Y CA 1.136 58.367 58.100 -1.448 0.000 1.321 214 Y CB -0.271 37.056 38.460 -1.888 0.000 0.982 214 Y HN 0.578 nan 8.280 nan 0.000 0.558 215 K N 0.128 119.959 120.400 -0.948 0.000 2.262 215 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 215 K C 1.547 177.967 176.600 -0.299 0.000 1.049 215 K CA 1.060 56.970 56.287 -0.629 0.000 0.979 215 K CB 0.156 32.252 32.500 -0.673 0.000 0.773 215 K HN 0.385 nan 8.250 nan 0.000 0.474 216 E N 0.158 120.212 120.200 -0.244 0.000 2.244 216 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 216 E C 0.264 176.812 176.600 -0.085 0.000 0.939 216 E CA 0.447 56.768 56.400 -0.132 0.000 0.884 216 E CB -0.032 29.605 29.700 -0.105 0.000 0.850 216 E HN 0.031 nan 8.360 nan 0.000 0.481 217 N N 2.158 120.813 118.700 -0.076 0.000 3.044 217 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 217 N C -1.112 174.464 175.510 0.109 0.000 1.253 217 N CA 0.006 53.032 53.050 -0.041 0.000 0.944 217 N CB 0.279 38.711 38.487 -0.092 0.000 1.217 217 N HN -0.051 nan 8.380 nan 0.000 0.498 218 E N 1.383 121.639 120.200 0.093 0.000 2.343 218 E HA 0.393 4.742 4.350 -0.000 0.000 0.269 218 E C 0.160 176.923 176.600 0.272 0.000 1.047 218 E CA -0.510 56.011 56.400 0.203 0.000 0.874 218 E CB 1.566 31.332 29.700 0.110 0.000 1.033 218 E HN 0.579 nan 8.360 nan 0.000 0.409 219 I N -1.892 118.912 120.570 0.390 0.000 2.934 219 I HA 0.413 4.583 4.170 -0.000 0.000 0.306 219 I C -0.095 176.188 176.117 0.277 0.000 1.110 219 I CA -0.723 60.777 61.300 0.333 0.000 1.019 219 I CB 2.195 40.424 38.000 0.381 0.000 1.227 219 I HN 0.340 nan 8.210 nan 0.000 0.434 220 D N 2.271 122.813 120.400 0.236 0.000 2.240 220 D HA 0.431 5.071 4.640 -0.000 0.000 0.206 220 D C 0.302 176.692 176.300 0.149 0.000 0.963 220 D CA 1.018 55.144 54.000 0.211 0.000 0.863 220 D CB 0.597 41.547 40.800 0.250 0.000 0.973 220 D HN 0.847 nan 8.370 nan 0.000 0.501 221 A N -1.186 121.675 122.820 0.068 0.000 2.601 221 A HA 0.471 4.790 4.320 -0.000 0.000 0.291 221 A C -1.697 175.840 177.584 -0.080 0.000 1.075 221 A CA -0.665 51.256 52.037 -0.194 0.000 0.671 221 A CB 1.085 19.629 19.000 -0.760 0.000 1.277 221 A HN 0.239 nan 8.150 nan 0.000 0.417 222 H N 0.659 119.494 119.070 -0.393 0.000 3.108 222 H HA 0.552 5.108 4.556 -0.000 0.000 0.329 222 H C -1.992 173.074 175.328 -0.437 0.000 0.978 222 H CA -0.259 55.652 56.048 -0.229 0.000 1.413 222 H CB 0.695 30.422 29.762 -0.057 0.000 1.670 222 H HN 0.473 nan 8.280 nan 0.000 0.512 223 F N 2.746 122.450 119.950 -0.410 0.000 2.421 223 F HA 0.281 4.808 4.527 -0.000 0.000 0.337 223 F C 0.378 175.888 175.800 -0.484 0.000 1.105 223 F CA -0.537 57.229 58.000 -0.391 0.000 1.049 223 F CB 1.815 40.676 39.000 -0.231 0.000 1.139 223 F HN 0.497 nan 8.300 nan 0.000 0.479 224 E N 3.540 123.610 120.200 -0.216 0.000 2.244 224 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 224 E C -1.819 174.760 176.600 -0.034 0.000 0.884 224 E CA -1.008 55.306 56.400 -0.142 0.000 0.777 224 E CB 1.631 31.248 29.700 -0.139 0.000 1.197 224 E HN 0.576 nan 8.360 nan 0.000 0.416 225 L N 5.172 126.414 121.223 0.031 0.000 2.305 225 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 225 L C -1.159 175.805 176.870 0.157 0.000 1.085 225 L CA 0.117 55.002 54.840 0.075 0.000 0.813 225 L CB 0.898 42.990 42.059 0.056 0.000 1.157 225 L HN 0.634 nan 8.230 nan 0.000 0.436 226 H N 4.199 123.343 119.070 0.123 0.000 3.046 226 H HA 0.380 4.936 4.556 -0.000 0.000 0.361 226 H C -0.871 174.503 175.328 0.076 0.000 1.235 226 H CA -0.576 55.550 56.048 0.130 0.000 1.146 226 H CB 1.857 31.714 29.762 0.159 0.000 1.859 226 H HN 0.745 nan 8.280 nan 0.000 0.548 227 I N -0.166 120.387 120.570 -0.028 0.000 2.754 227 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 227 I C 1.493 177.405 176.117 -0.342 0.000 1.166 227 I CA -0.024 61.210 61.300 -0.110 0.000 1.417 227 I CB 0.795 38.719 38.000 -0.127 0.000 1.382 227 I HN 0.641 nan 8.210 nan 0.000 0.588 228 E N 2.972 122.842 120.200 -0.549 0.000 2.110 228 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 228 E C 0.788 177.042 176.600 -0.576 0.000 0.988 228 E CA 1.862 57.697 56.400 -0.942 0.000 0.804 228 E CB 0.038 29.475 29.700 -0.438 0.000 0.745 228 E HN 0.916 nan 8.360 nan 0.000 0.458 229 Q N -2.240 117.390 119.800 -0.284 0.000 2.253 229 Q HA -0.200 4.140 4.340 -0.000 0.000 0.186 229 Q C 0.287 176.192 176.000 -0.159 0.000 0.624 229 Q CA 0.842 56.546 55.803 -0.165 0.000 1.417 229 Q CB -1.643 27.016 28.738 -0.132 0.000 1.543 229 Q HN 0.374 nan 8.270 nan 0.000 0.809 230 G N -0.342 108.348 108.800 -0.183 0.000 2.932 230 G HA2 0.574 4.534 3.960 -0.000 0.000 0.283 230 G HA3 0.574 4.534 3.960 -0.000 0.000 0.283 230 G C -2.505 172.322 174.900 -0.121 0.000 1.336 230 G CA -0.686 44.329 45.100 -0.141 0.000 1.056 230 G HN -0.082 nan 8.290 nan 0.000 0.522 231 P HA 0.172 nan 4.420 nan 0.000 0.257 231 P C 1.618 178.870 177.300 -0.080 0.000 1.241 231 P CA -0.039 63.013 63.100 -0.080 0.000 0.816 231 P CB 0.509 32.169 31.700 -0.066 0.000 1.150 232 I N -0.089 120.423 120.570 -0.098 0.000 2.163 232 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 232 I C 2.438 178.513 176.117 -0.071 0.000 1.085 232 I CA 1.495 62.740 61.300 -0.092 0.000 1.347 232 I CB -0.618 37.305 38.000 -0.129 0.000 1.044 232 I HN -0.136 nan 8.210 nan 0.000 0.408 233 L N -0.009 121.172 121.223 -0.069 0.000 2.093 233 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 233 L C 2.590 179.426 176.870 -0.056 0.000 1.085 233 L CA 1.234 56.039 54.840 -0.059 0.000 0.755 233 L CB -0.541 41.483 42.059 -0.058 0.000 0.904 233 L HN 0.298 nan 8.230 nan 0.000 0.435 234 E N 0.434 120.599 120.200 -0.058 0.000 2.072 234 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 234 E C 1.669 178.248 176.600 -0.036 0.000 0.985 234 E CA 1.534 57.907 56.400 -0.045 0.000 0.801 234 E CB 0.112 29.787 29.700 -0.043 0.000 0.750 234 E HN 0.433 nan 8.360 nan 0.000 0.452 235 D N 0.148 120.525 120.400 -0.039 0.000 2.178 235 D HA -0.145 4.494 4.640 -0.000 0.000 0.201 235 D C 1.032 177.317 176.300 -0.026 0.000 0.980 235 D CA 1.075 55.056 54.000 -0.032 0.000 0.842 235 D CB 0.190 40.968 40.800 -0.037 0.000 0.948 235 D HN 0.182 nan 8.370 nan 0.000 0.472 236 E N -0.500 119.683 120.200 -0.029 0.000 2.465 236 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 236 E C -0.455 176.136 176.600 -0.016 0.000 1.028 236 E CA -0.182 56.206 56.400 -0.020 0.000 0.899 236 E CB -0.142 29.545 29.700 -0.022 0.000 1.032 236 E HN 0.331 nan 8.360 nan 0.000 0.468 237 N N 2.331 121.019 118.700 -0.019 0.000 2.714 237 N HA -0.158 4.582 4.740 -0.000 0.000 0.252 237 N C -0.838 174.661 175.510 -0.018 0.000 1.014 237 N CA 0.472 53.514 53.050 -0.014 0.000 0.735 237 N CB -0.279 38.206 38.487 -0.003 0.000 0.924 237 N HN 0.031 nan 8.380 nan 0.000 0.540 238 K N 0.061 120.439 120.400 -0.037 0.000 2.123 238 K HA 0.554 4.874 4.320 -0.000 0.000 0.259 238 K C 0.876 177.421 176.600 -0.093 0.000 0.960 238 K CA -0.139 56.114 56.287 -0.057 0.000 0.872 238 K CB 1.611 34.074 32.500 -0.061 0.000 1.079 238 K HN 0.142 nan 8.250 nan 0.000 0.440 239 A N 2.045 124.773 122.820 -0.153 0.000 1.956 239 A HA 0.188 4.508 4.320 -0.000 0.000 0.212 239 A C 0.448 177.835 177.584 -0.327 0.000 1.188 239 A CA 0.815 52.709 52.037 -0.240 0.000 0.675 239 A CB 0.217 19.026 19.000 -0.318 0.000 0.845 239 A HN 0.541 nan 8.150 nan 0.000 0.455 240 I N -1.325 119.028 120.570 -0.361 0.000 2.647 240 I HA 0.551 4.721 4.170 -0.000 0.000 0.295 240 I C 0.144 176.148 176.117 -0.189 0.000 1.078 240 I CA -0.254 60.857 61.300 -0.314 0.000 1.048 240 I CB 2.175 39.885 38.000 -0.484 0.000 1.239 240 I HN 0.101 nan 8.210 nan 0.000 0.421 241 G N 6.198 114.944 108.800 -0.090 0.000 2.368 241 G HA2 0.666 4.626 3.960 -0.000 0.000 0.320 241 G HA3 0.666 4.626 3.960 -0.000 0.000 0.320 241 G C -0.703 174.122 174.900 -0.125 0.000 1.158 241 G CA -0.412 44.655 45.100 -0.054 0.000 0.912 241 G HN 0.480 nan 8.290 nan 0.000 0.456 242 I N 2.636 123.131 120.570 -0.125 0.000 2.301 242 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 242 I C -0.022 176.027 176.117 -0.112 0.000 1.046 242 I CA -0.548 60.680 61.300 -0.120 0.000 1.282 242 I CB 1.531 39.488 38.000 -0.072 0.000 1.409 242 I HN 0.020 nan 8.210 nan 0.000 0.484 243 V N 5.906 125.702 119.914 -0.197 0.000 2.432 243 V HA 0.089 4.209 4.120 -0.000 0.000 0.271 243 V C 1.233 177.399 176.094 0.119 0.000 1.046 243 V CA -0.023 62.174 62.300 -0.172 0.000 0.945 243 V CB 0.921 32.449 31.823 -0.493 0.000 0.992 243 V HN 0.911 nan 8.190 nan 0.000 0.471 244 T N 0.799 115.469 114.554 0.193 0.000 3.015 244 T HA 0.482 4.832 4.350 -0.000 0.000 0.250 244 T C 0.719 175.523 174.700 0.172 0.000 1.057 244 T CA 0.478 62.710 62.100 0.220 0.000 1.066 244 T CB 0.645 69.599 68.868 0.143 0.000 0.959 244 T HN 1.015 nan 8.240 nan 0.000 0.488 245 G N 0.045 108.902 108.800 0.095 0.000 2.495 245 G HA2 0.523 4.483 3.960 -0.000 0.000 0.294 245 G HA3 0.523 4.483 3.960 -0.000 0.000 0.294 245 G C -2.194 172.626 174.900 -0.134 0.000 1.397 245 G CA -0.510 44.410 45.100 -0.300 0.000 0.790 245 G HN 0.282 nan 8.290 nan 0.000 0.486 246 V N 0.613 120.385 119.914 -0.237 0.000 2.789 246 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 246 V C 0.237 176.314 176.094 -0.028 0.000 1.073 246 V CA -0.865 61.441 62.300 0.011 0.000 0.921 246 V CB 1.592 33.441 31.823 0.043 0.000 1.009 246 V HN 1.115 nan 8.190 nan 0.000 0.426 247 Q N 3.340 123.175 119.800 0.058 0.000 2.417 247 Q HA 0.679 5.019 4.340 -0.000 0.000 0.241 247 Q C 0.044 176.099 176.000 0.091 0.000 1.008 247 Q CA -0.269 55.512 55.803 -0.038 0.000 0.901 247 Q CB 1.103 29.815 28.738 -0.044 0.000 1.259 247 Q HN 0.912 nan 8.270 nan 0.000 0.489 248 A N 1.901 124.753 122.820 0.054 0.000 2.371 248 A HA 0.519 4.839 4.320 -0.000 0.000 0.257 248 A C -0.970 176.766 177.584 0.254 0.000 1.089 248 A CA -0.343 51.742 52.037 0.081 0.000 0.794 248 A CB -0.081 18.923 19.000 0.006 0.000 1.029 248 A HN 0.766 nan 8.150 nan 0.000 0.488 249 Y N -0.819 119.500 120.300 0.033 0.000 2.638 249 Y HA 0.732 5.282 4.550 -0.000 0.000 0.335 249 Y C -0.940 175.014 175.900 0.090 0.000 1.155 249 Y CA -1.284 56.883 58.100 0.110 0.000 1.046 249 Y CB 1.381 39.927 38.460 0.143 0.000 1.303 249 Y HN 0.671 nan 8.280 nan 0.000 0.460 250 N N 0.730 119.653 118.700 0.372 0.000 2.369 250 N HA 0.457 5.196 4.740 -0.000 0.000 0.287 250 N C -2.467 173.437 175.510 0.656 0.000 1.067 250 N CA -0.439 52.791 53.050 0.299 0.000 0.888 250 N CB 1.376 40.010 38.487 0.244 0.000 1.616 250 N HN 0.620 nan 8.380 nan 0.000 0.482 251 W N 2.191 123.606 121.300 0.193 0.000 2.475 251 W HA 0.534 5.194 4.660 0.000 0.000 0.317 251 W C -0.292 176.326 176.519 0.164 0.000 1.046 251 W CA -0.554 56.904 57.345 0.190 0.000 1.215 251 W CB 1.221 30.778 29.460 0.162 0.000 1.335 251 W HN 0.396 nan 8.180 nan 0.000 0.471 252 Q N 1.665 121.688 119.800 0.372 0.000 2.413 252 Q HA 0.463 4.803 4.340 -0.000 0.000 0.276 252 Q C -0.899 175.197 176.000 0.161 0.000 1.099 252 Q CA -1.156 54.803 55.803 0.261 0.000 0.814 252 Q CB 3.740 32.656 28.738 0.297 0.000 1.379 252 Q HN 0.315 nan 8.270 nan 0.000 0.436 253 K N 1.634 122.092 120.400 0.095 0.000 2.413 253 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 253 K C -1.489 175.060 176.600 -0.084 0.000 0.946 253 K CA -0.425 55.857 56.287 -0.008 0.000 0.823 253 K CB 1.450 33.960 32.500 0.016 0.000 1.109 253 K HN 0.354 nan 8.250 nan 0.000 0.427 254 V N 3.349 123.071 119.914 -0.319 0.000 2.427 254 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 254 V C -0.380 175.465 176.094 -0.416 0.000 1.034 254 V CA -0.409 61.644 62.300 -0.412 0.000 0.893 254 V CB 1.855 33.178 31.823 -0.833 0.000 0.982 254 V HN 0.829 nan 8.190 nan 0.000 0.452 255 T N 4.409 118.845 114.554 -0.197 0.000 2.809 255 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 255 T C -0.513 174.049 174.700 -0.231 0.000 0.992 255 T CA -0.342 61.624 62.100 -0.222 0.000 0.957 255 T CB 1.514 70.265 68.868 -0.195 0.000 0.942 255 T HN 0.315 nan 8.240 nan 0.000 0.439 256 V N 4.264 124.044 119.914 -0.225 0.000 2.398 256 V HA 0.361 4.480 4.120 -0.000 0.000 0.286 256 V C -0.522 175.439 176.094 -0.221 0.000 1.026 256 V CA -0.835 61.398 62.300 -0.113 0.000 0.868 256 V CB 0.921 32.748 31.823 0.005 0.000 0.982 256 V HN 0.889 nan 8.190 nan 0.000 0.443 257 H N 2.732 121.853 119.070 0.084 0.000 2.504 257 H HA 0.684 5.240 4.556 -0.000 0.000 0.322 257 H C 0.544 175.908 175.328 0.060 0.000 1.055 257 H CA 0.328 56.413 56.048 0.062 0.000 1.231 257 H CB 1.728 31.520 29.762 0.051 0.000 1.417 257 H HN 0.855 nan 8.280 nan 0.000 0.472 258 G N 1.516 110.409 108.800 0.156 0.000 3.234 258 G HA2 0.508 4.468 3.960 -0.000 0.000 0.159 258 G HA3 0.508 4.468 3.960 -0.000 0.000 0.159 258 G C -1.151 173.805 174.900 0.092 0.000 1.175 258 G CA -0.551 44.613 45.100 0.107 0.000 0.900 258 G HN 0.456 nan 8.290 nan 0.000 0.621 259 V N 0.563 120.515 119.914 0.064 0.000 2.525 259 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 259 V C 0.636 176.752 176.094 0.036 0.000 1.034 259 V CA -0.451 61.879 62.300 0.049 0.000 0.863 259 V CB 1.230 33.076 31.823 0.039 0.000 0.999 259 V HN 0.986 nan 8.190 nan 0.000 0.423 260 G N 3.312 112.133 108.800 0.034 0.000 2.365 260 G HA2 0.594 4.554 3.960 -0.000 0.000 0.249 260 G HA3 0.594 4.554 3.960 -0.000 0.000 0.249 260 G C -0.106 174.800 174.900 0.011 0.000 1.288 260 G CA 0.690 45.801 45.100 0.019 0.000 0.887 260 G HN 1.297 nan 8.290 nan 0.000 0.524 261 A N 2.254 125.073 122.820 -0.001 0.000 2.610 261 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 261 A C -0.590 176.998 177.584 0.007 0.000 1.086 261 A CA -0.797 51.246 52.037 0.009 0.000 0.677 261 A CB 0.960 19.965 19.000 0.009 0.000 1.278 261 A HN 0.835 nan 8.150 nan 0.000 0.414 262 H N 1.284 120.327 119.070 -0.046 0.000 3.004 262 H HA 0.275 4.831 4.556 -0.000 0.000 0.316 262 H C 1.362 176.639 175.328 -0.084 0.000 1.014 262 H CA 0.907 56.922 56.048 -0.056 0.000 1.454 262 H CB 1.370 31.102 29.762 -0.050 0.000 1.472 262 H HN 0.746 nan 8.280 nan 0.000 0.571 263 A N 3.824 126.713 122.820 0.115 0.000 2.119 263 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 263 A C 2.184 179.816 177.584 0.080 0.000 1.153 263 A CA 1.123 53.185 52.037 0.041 0.000 0.692 263 A CB -0.110 18.869 19.000 -0.035 0.000 0.799 263 A HN 0.768 nan 8.150 nan 0.000 0.458 264 G N -1.454 107.532 108.800 0.310 0.000 2.833 264 G HA2 0.155 4.115 3.960 -0.000 0.000 0.210 264 G HA3 0.155 4.115 3.960 -0.000 0.000 0.210 264 G C 1.270 176.073 174.900 -0.162 0.000 1.139 264 G CA 1.347 46.454 45.100 0.012 0.000 0.771 264 G HN 0.660 nan 8.290 nan 0.000 0.535 265 T N -2.923 111.502 114.554 -0.215 0.000 3.004 265 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 265 T C 0.629 175.245 174.700 -0.140 0.000 0.986 265 T CA 0.069 62.037 62.100 -0.220 0.000 0.902 265 T CB 0.453 69.131 68.868 -0.317 0.000 1.118 265 T HN -0.068 nan 8.240 nan 0.000 0.522 266 T N 5.643 120.122 114.554 -0.124 0.000 2.727 266 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 266 T C -2.587 171.991 174.700 -0.204 0.000 0.942 266 T CA -1.111 60.916 62.100 -0.122 0.000 0.997 266 T CB 1.045 69.859 68.868 -0.091 0.000 0.917 266 T HN 0.251 nan 8.240 nan 0.000 0.487 267 P HA 0.080 nan 4.420 nan 0.000 0.272 267 P C 0.334 177.549 177.300 -0.141 0.000 1.230 267 P CA -0.530 62.480 63.100 -0.151 0.000 0.788 267 P CB 0.895 32.579 31.700 -0.026 0.000 0.949 268 W N 1.859 123.163 121.300 0.008 0.000 2.290 268 W HA -0.256 4.404 4.660 -0.000 0.000 0.323 268 W C 2.640 179.166 176.519 0.010 0.000 1.260 268 W CA 1.815 59.165 57.345 0.009 0.000 1.266 268 W CB -1.005 28.458 29.460 0.006 0.000 1.149 268 W HN 0.449 nan 8.180 nan 0.000 0.482 269 R N 0.372 121.005 120.500 0.222 0.000 2.293 269 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 269 R C 1.334 177.686 176.300 0.087 0.000 1.091 269 R CA 1.522 57.703 56.100 0.135 0.000 1.004 269 R CB -0.838 29.521 30.300 0.099 0.000 0.865 269 R HN 0.304 nan 8.270 nan 0.000 0.469 270 L N -0.102 121.159 121.223 0.062 0.000 2.766 270 L HA 0.291 4.631 4.340 -0.000 0.000 0.242 270 L C 0.430 177.318 176.870 0.030 0.000 1.136 270 L CA -0.450 54.411 54.840 0.035 0.000 0.933 270 L CB 0.293 42.359 42.059 0.012 0.000 1.241 270 L HN 0.016 nan 8.230 nan 0.000 0.522 271 R N 1.605 122.128 120.500 0.039 0.000 2.491 271 R HA 0.157 4.497 4.340 -0.000 0.000 0.283 271 R C -0.193 176.142 176.300 0.060 0.000 1.072 271 R CA 0.344 56.462 56.100 0.030 0.000 1.048 271 R CB 0.505 30.816 30.300 0.019 0.000 0.983 271 R HN -0.016 nan 8.270 nan 0.000 0.450 272 K N 2.562 122.991 120.400 0.048 0.000 2.679 272 K HA 0.096 4.416 4.320 -0.000 0.000 0.188 272 K C -1.094 175.539 176.600 0.055 0.000 1.055 272 K CA -0.514 55.809 56.287 0.060 0.000 1.006 272 K CB 1.051 33.587 32.500 0.060 0.000 1.317 272 K HN 0.437 nan 8.250 nan 0.000 0.584 273 D N 1.626 122.062 120.400 0.060 0.000 2.336 273 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 273 D C 0.864 177.193 176.300 0.049 0.000 1.213 273 D CA -0.074 53.956 54.000 0.050 0.000 0.870 273 D CB 1.455 42.292 40.800 0.060 0.000 1.076 273 D HN 0.518 nan 8.370 nan 0.000 0.483 274 A N 4.108 126.954 122.820 0.043 0.000 2.014 274 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 274 A C 1.825 179.428 177.584 0.032 0.000 1.163 274 A CA 0.616 52.677 52.037 0.041 0.000 0.652 274 A CB -0.137 18.887 19.000 0.040 0.000 0.808 274 A HN 0.564 nan 8.150 nan 0.000 0.449 275 L N -1.003 120.234 121.223 0.024 0.000 2.162 275 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 275 L C 2.119 178.984 176.870 -0.009 0.000 1.086 275 L CA 1.363 56.206 54.840 0.006 0.000 0.778 275 L CB -0.514 41.546 42.059 0.002 0.000 0.928 275 L HN 0.344 nan 8.230 nan 0.000 0.446 276 L N -0.945 120.287 121.223 0.015 0.000 2.012 276 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 276 L C 2.374 179.243 176.870 -0.002 0.000 1.073 276 L CA 1.923 56.776 54.840 0.021 0.000 0.748 276 L CB -0.630 41.472 42.059 0.072 0.000 0.891 276 L HN 0.233 nan 8.230 nan 0.000 0.431 277 M N -0.723 118.881 119.600 0.006 0.000 2.082 277 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 277 M C 2.410 178.670 176.300 -0.066 0.000 1.069 277 M CA 2.070 57.361 55.300 -0.015 0.000 1.102 277 M CB -1.142 31.462 32.600 0.006 0.000 1.336 277 M HN 0.381 nan 8.290 nan 0.000 0.404 278 S N 0.363 116.023 115.700 -0.066 0.000 2.370 278 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 278 S C 2.018 176.429 174.600 -0.315 0.000 1.033 278 S CA 1.596 59.689 58.200 -0.178 0.000 1.011 278 S CB -0.267 62.863 63.200 -0.116 0.000 0.852 278 S HN 0.482 nan 8.310 nan 0.000 0.457 279 S N 1.649 117.236 115.700 -0.190 0.000 2.370 279 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 279 S C 1.814 176.338 174.600 -0.127 0.000 1.033 279 S CA 1.211 59.316 58.200 -0.159 0.000 1.011 279 S CB -0.244 62.903 63.200 -0.089 0.000 0.852 279 S HN 0.480 nan 8.310 nan 0.000 0.457 280 K N 0.734 121.078 120.400 -0.093 0.000 2.097 280 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 280 K C 2.183 178.750 176.600 -0.055 0.000 1.049 280 K CA 1.247 57.500 56.287 -0.057 0.000 0.933 280 K CB -0.221 32.261 32.500 -0.031 0.000 0.717 280 K HN 0.329 nan 8.250 nan 0.000 0.442 281 M N 0.130 119.657 119.600 -0.120 0.000 2.132 281 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 281 M C 2.074 178.336 176.300 -0.064 0.000 1.065 281 M CA 1.498 56.730 55.300 -0.113 0.000 1.122 281 M CB -0.197 32.161 32.600 -0.404 0.000 1.365 281 M HN 0.090 nan 8.290 nan 0.000 0.411 282 I N -0.630 119.814 120.570 -0.210 0.000 2.226 282 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 282 I C 2.233 178.337 176.117 -0.023 0.000 1.100 282 I CA 0.956 62.193 61.300 -0.106 0.000 1.374 282 I CB -0.285 37.603 38.000 -0.187 0.000 1.057 282 I HN 0.052 nan 8.210 nan 0.000 0.413 283 V N 0.804 120.695 119.914 -0.038 0.000 2.358 283 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 283 V C 2.653 178.736 176.094 -0.018 0.000 1.047 283 V CA 1.938 64.230 62.300 -0.012 0.000 1.035 283 V CB -0.932 30.881 31.823 -0.018 0.000 0.658 283 V HN 0.489 nan 8.190 nan 0.000 0.452 284 A N 0.028 122.843 122.820 -0.008 0.000 1.873 284 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 284 A C 2.426 179.987 177.584 -0.038 0.000 1.186 284 A CA 1.980 54.025 52.037 0.013 0.000 0.616 284 A CB -0.800 18.253 19.000 0.089 0.000 0.823 284 A HN 0.553 nan 8.150 nan 0.000 0.442 285 A N -0.946 121.798 122.820 -0.127 0.000 1.933 285 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 285 A C 2.459 179.753 177.584 -0.483 0.000 1.175 285 A CA 2.128 53.924 52.037 -0.402 0.000 0.628 285 A CB -0.917 17.500 19.000 -0.971 0.000 0.814 285 A HN 0.510 nan 8.150 nan 0.000 0.444 286 S N -0.562 114.940 115.700 -0.329 0.000 2.356 286 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 286 S C 1.919 176.558 174.600 0.064 0.000 1.032 286 S CA 1.797 60.031 58.200 0.057 0.000 1.005 286 S CB -0.319 62.981 63.200 0.167 0.000 0.867 286 S HN 0.672 nan 8.310 nan 0.000 0.449 287 E N 0.344 120.556 120.200 0.021 0.000 2.110 287 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 287 E C 1.993 178.611 176.600 0.030 0.000 0.988 287 E CA 1.279 57.693 56.400 0.023 0.000 0.804 287 E CB -0.185 29.518 29.700 0.004 0.000 0.745 287 E HN 0.544 nan 8.360 nan 0.000 0.458 288 I N 0.811 121.405 120.570 0.040 0.000 2.226 288 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 288 I C 2.465 178.700 176.117 0.196 0.000 1.100 288 I CA 0.931 62.283 61.300 0.087 0.000 1.374 288 I CB -0.259 37.782 38.000 0.067 0.000 1.057 288 I HN 0.114 nan 8.210 nan 0.000 0.413 289 A N -0.085 122.887 122.820 0.252 0.000 1.877 289 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 289 A C 2.265 179.992 177.584 0.238 0.000 1.186 289 A CA 1.679 53.916 52.037 0.333 0.000 0.620 289 A CB -0.675 18.571 19.000 0.409 0.000 0.822 289 A HN 0.439 nan 8.150 nan 0.000 0.443 290 Q N -1.073 118.821 119.800 0.157 0.000 2.084 290 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 290 Q C 2.434 178.468 176.000 0.057 0.000 0.978 290 Q CA 1.325 57.191 55.803 0.104 0.000 0.844 290 Q CB -0.154 28.626 28.738 0.069 0.000 0.898 290 Q HN 0.573 nan 8.270 nan 0.000 0.426 291 R N -0.319 120.175 120.500 -0.010 0.000 2.103 291 R HA -0.164 4.175 4.340 -0.000 0.000 0.242 291 R C 1.259 177.429 176.300 -0.216 0.000 1.142 291 R CA 1.336 57.343 56.100 -0.156 0.000 0.960 291 R CB -0.078 30.048 30.300 -0.291 0.000 0.858 291 R HN 0.463 nan 8.270 nan 0.000 0.439 292 H N -0.748 118.371 119.070 0.081 0.000 2.529 292 H HA 0.107 4.663 4.556 -0.000 0.000 0.277 292 H C 0.132 175.580 175.328 0.200 0.000 1.004 292 H CA -0.046 56.059 56.048 0.094 0.000 1.167 292 H CB 0.253 30.035 29.762 0.034 0.000 1.445 292 H HN 0.158 nan 8.280 nan 0.000 0.554 293 N N 0.429 119.276 118.700 0.245 0.000 2.747 293 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 293 N C 0.587 176.246 175.510 0.248 0.000 1.107 293 N CA 0.882 54.061 53.050 0.215 0.000 0.707 293 N CB -0.988 37.609 38.487 0.184 0.000 1.054 293 N HN 0.616 nan 8.380 nan 0.000 0.555 294 G N -1.141 107.869 108.800 0.351 0.000 2.828 294 G HA2 0.809 4.769 3.960 -0.000 0.000 0.244 294 G HA3 0.809 4.769 3.960 -0.000 0.000 0.244 294 G C -0.554 174.505 174.900 0.265 0.000 1.365 294 G CA -0.633 44.680 45.100 0.356 0.000 1.041 294 G HN 0.126 nan 8.290 nan 0.000 0.560 295 L N -0.492 120.903 121.223 0.287 0.000 2.401 295 L HA 0.607 4.947 4.340 -0.000 0.000 0.266 295 L C -1.540 175.494 176.870 0.273 0.000 0.991 295 L CA -0.723 54.252 54.840 0.224 0.000 0.818 295 L CB 2.483 44.627 42.059 0.141 0.000 1.321 295 L HN 0.508 nan 8.230 nan 0.000 0.413 296 F N 1.294 121.245 119.950 0.002 0.000 2.561 296 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 296 F C -0.963 174.741 175.800 -0.161 0.000 1.126 296 F CA -0.111 57.772 58.000 -0.195 0.000 0.918 296 F CB 2.206 41.033 39.000 -0.288 0.000 1.199 296 F HN 0.316 nan 8.300 nan 0.000 0.444 297 T N 4.845 118.634 114.554 -1.275 0.000 2.916 297 T HA 0.347 4.697 4.350 -0.000 0.000 0.298 297 T C -1.679 172.286 174.700 -1.225 0.000 1.031 297 T CA -0.573 60.906 62.100 -1.035 0.000 0.993 297 T CB 1.282 69.849 68.868 -0.502 0.000 1.045 297 T HN 0.780 nan 8.240 nan 0.000 0.454 298 C N 2.658 121.466 119.300 -0.820 0.000 2.271 298 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 298 C C 1.526 176.361 174.990 -0.259 0.000 1.245 298 C CA -0.084 58.693 59.018 -0.403 0.000 1.548 298 C CB -0.934 26.706 27.740 -0.167 0.000 2.214 298 C HN 1.140 nan 8.230 nan 0.000 0.477 299 G N 4.745 113.407 108.800 -0.230 0.000 2.850 299 G HA2 0.278 4.238 3.960 -0.000 0.000 0.211 299 G HA3 0.278 4.238 3.960 -0.000 0.000 0.211 299 G C 0.252 175.080 174.900 -0.120 0.000 1.124 299 G CA 0.187 45.178 45.100 -0.180 0.000 0.769 299 G HN 0.669 nan 8.290 nan 0.000 0.535 300 I N 0.814 121.332 120.570 -0.087 0.000 2.465 300 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 300 I C -1.384 174.753 176.117 0.033 0.000 1.014 300 I CA -0.815 60.462 61.300 -0.038 0.000 1.093 300 I CB 2.483 40.453 38.000 -0.050 0.000 1.267 300 I HN -0.065 nan 8.210 nan 0.000 0.431 301 I N 5.634 126.224 120.570 0.034 0.000 2.692 301 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 301 I C -1.924 174.232 176.117 0.064 0.000 1.200 301 I CA -0.225 61.121 61.300 0.077 0.000 1.036 301 I CB 2.095 40.117 38.000 0.038 0.000 1.258 301 I HN 0.454 nan 8.210 nan 0.000 0.421 302 D N 6.681 127.131 120.400 0.083 0.000 2.896 302 D HA 0.605 5.245 4.640 -0.000 0.000 0.241 302 D C -1.121 175.237 176.300 0.096 0.000 1.188 302 D CA -0.219 53.827 54.000 0.076 0.000 0.879 302 D CB 2.409 43.232 40.800 0.038 0.000 1.553 302 D HN 0.585 nan 8.370 nan 0.000 0.515 303 A N 2.216 125.119 122.820 0.138 0.000 2.337 303 A HA 0.694 5.014 4.320 -0.000 0.000 0.329 303 A C -0.322 177.360 177.584 0.163 0.000 1.146 303 A CA -0.614 51.501 52.037 0.130 0.000 0.800 303 A CB 1.227 20.290 19.000 0.104 0.000 1.220 303 A HN 0.387 nan 8.150 nan 0.000 0.472 304 K N 2.472 122.937 120.400 0.108 0.000 2.318 304 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 304 K C -2.230 174.418 176.600 0.079 0.000 0.942 304 K CA -1.824 54.527 56.287 0.106 0.000 0.808 304 K CB 2.426 34.972 32.500 0.077 0.000 1.189 304 K HN 0.400 nan 8.250 nan 0.000 0.428 305 P HA -0.068 nan 4.420 nan 0.000 0.249 305 P C -0.837 176.568 177.300 0.174 0.000 1.229 305 P CA 0.274 63.430 63.100 0.093 0.000 0.788 305 P CB 0.033 31.766 31.700 0.055 0.000 1.072 306 Y N -0.593 119.702 120.300 -0.009 0.000 2.969 306 Y HA -0.123 4.427 4.550 -0.000 0.000 0.087 306 Y C -0.952 174.936 175.900 -0.020 0.000 2.199 306 Y CA 0.467 58.560 58.100 -0.012 0.000 1.061 306 Y CB -1.766 36.690 38.460 -0.007 0.000 1.722 306 Y HN 0.126 nan 8.280 nan 0.000 0.316 307 S N 2.015 117.600 115.700 -0.192 0.000 2.537 307 S HA 0.561 5.030 4.470 -0.000 0.000 0.271 307 S C 0.254 174.737 174.600 -0.195 0.000 1.148 307 S CA -0.309 57.788 58.200 -0.171 0.000 0.868 307 S CB 1.381 64.531 63.200 -0.084 0.000 1.115 307 S HN 0.490 nan 8.310 nan 0.000 0.461 308 V N 3.112 122.923 119.914 -0.172 0.000 2.392 308 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 308 V C 1.538 177.561 176.094 -0.119 0.000 1.059 308 V CA 2.275 64.490 62.300 -0.141 0.000 1.051 308 V CB -0.809 30.951 31.823 -0.105 0.000 0.658 308 V HN 0.892 nan 8.190 nan 0.000 0.455 309 N N -0.412 118.207 118.700 -0.134 0.000 2.328 309 N HA 0.237 4.977 4.740 -0.000 0.000 0.247 309 N C -0.394 174.986 175.510 -0.216 0.000 1.165 309 N CA -0.029 52.923 53.050 -0.163 0.000 0.873 309 N CB 0.019 38.393 38.487 -0.190 0.000 1.125 309 N HN 0.439 nan 8.380 nan 0.000 0.513 310 I N 0.951 121.431 120.570 -0.151 0.000 2.418 310 I HA 0.360 4.529 4.170 -0.000 0.000 0.287 310 I C 0.024 176.094 176.117 -0.077 0.000 1.008 310 I CA -1.066 60.163 61.300 -0.118 0.000 1.104 310 I CB 1.988 39.933 38.000 -0.091 0.000 1.264 310 I HN -0.144 nan 8.210 nan 0.000 0.438 311 I N 8.091 128.625 120.570 -0.060 0.000 2.742 311 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 311 I C -2.026 174.081 176.117 -0.016 0.000 1.186 311 I CA -1.139 60.137 61.300 -0.039 0.000 1.417 311 I CB -0.076 37.903 38.000 -0.036 0.000 1.377 311 I HN 0.218 nan 8.210 nan 0.000 0.556 312 P HA 0.042 nan 4.420 nan 0.000 0.267 312 P C 0.714 178.033 177.300 0.031 0.000 1.205 312 P CA 0.048 63.156 63.100 0.015 0.000 0.765 312 P CB 0.880 32.591 31.700 0.018 0.000 0.828 313 G N 2.110 110.936 108.800 0.043 0.000 2.744 313 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 313 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 313 G C 0.089 175.039 174.900 0.082 0.000 1.146 313 G CA 0.232 45.369 45.100 0.062 0.000 0.787 313 G HN 0.562 nan 8.290 nan 0.000 0.534 314 E N -0.139 120.097 120.200 0.061 0.000 2.311 314 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 314 E C -1.952 174.658 176.600 0.016 0.000 0.905 314 E CA -0.476 55.940 56.400 0.026 0.000 0.778 314 E CB 2.509 32.249 29.700 0.068 0.000 1.240 314 E HN -0.104 nan 8.360 nan 0.000 0.410 315 V N 2.775 122.683 119.914 -0.010 0.000 2.577 315 V HA 0.436 4.556 4.120 -0.000 0.000 0.303 315 V C -0.437 175.677 176.094 0.034 0.000 1.042 315 V CA -0.704 61.625 62.300 0.048 0.000 0.872 315 V CB 2.025 33.906 31.823 0.096 0.000 0.998 315 V HN 0.637 nan 8.190 nan 0.000 0.423 316 S N 4.925 120.655 115.700 0.051 0.000 2.451 316 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 316 S C -0.810 173.866 174.600 0.127 0.000 1.116 316 S CA -0.435 57.767 58.200 0.004 0.000 1.093 316 S CB 0.934 64.128 63.200 -0.010 0.000 1.017 316 S HN 0.665 nan 8.310 nan 0.000 0.482 317 F N -0.238 119.701 119.950 -0.018 0.000 2.631 317 F HA 0.749 5.276 4.527 -0.000 0.000 0.308 317 F C -0.259 175.543 175.800 0.002 0.000 1.097 317 F CA -1.062 56.927 58.000 -0.019 0.000 0.952 317 F CB 0.684 39.669 39.000 -0.025 0.000 1.307 317 F HN 0.444 nan 8.300 nan 0.000 0.450 318 T N 0.909 115.580 114.554 0.195 0.000 2.907 318 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 318 T C -0.794 173.998 174.700 0.153 0.000 1.004 318 T CA -0.765 61.378 62.100 0.071 0.000 1.063 318 T CB 1.512 70.340 68.868 -0.067 0.000 0.992 318 T HN 0.771 nan 8.240 nan 0.000 0.483 319 L N 2.392 123.701 121.223 0.143 0.000 2.343 319 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 319 L C -0.608 176.294 176.870 0.053 0.000 0.996 319 L CA -0.884 54.080 54.840 0.207 0.000 0.831 319 L CB 1.745 44.114 42.059 0.518 0.000 1.232 319 L HN 0.744 nan 8.230 nan 0.000 0.413 320 D N 3.862 124.125 120.400 -0.229 0.000 2.460 320 D HA 0.329 4.969 4.640 -0.000 0.000 0.232 320 D C -1.133 175.167 176.300 0.000 0.000 1.079 320 D CA -0.180 53.764 54.000 -0.093 0.000 0.864 320 D CB 0.667 41.271 40.800 -0.328 0.000 1.048 320 D HN 0.115 nan 8.370 nan 0.000 0.523 321 F N 3.210 123.381 119.950 0.368 0.000 2.421 321 F HA 0.505 5.032 4.527 0.000 0.000 0.337 321 F C 0.959 176.952 175.800 0.323 0.000 1.105 321 F CA -0.627 57.586 58.000 0.354 0.000 1.049 321 F CB 1.319 40.506 39.000 0.312 0.000 1.139 321 F HN 0.010 nan 8.300 nan 0.000 0.479 322 R N 2.460 123.248 120.500 0.481 0.000 2.698 322 R HA 0.510 4.850 4.340 -0.000 0.000 0.275 322 R C -1.636 174.871 176.300 0.345 0.000 1.001 322 R CA -1.060 55.263 56.100 0.372 0.000 0.896 322 R CB 2.787 33.251 30.300 0.273 0.000 1.218 322 R HN 0.649 nan 8.270 nan 0.000 0.462 323 H N 2.200 121.356 119.070 0.143 0.000 3.112 323 H HA 0.142 4.698 4.556 -0.000 0.000 0.347 323 H C -2.300 172.989 175.328 -0.066 0.000 1.188 323 H CA -1.500 54.580 56.048 0.054 0.000 1.240 323 H CB 2.870 32.656 29.762 0.040 0.000 1.920 323 H HN 0.284 nan 8.280 nan 0.000 0.535 324 P HA -0.119 nan 4.420 nan 0.000 0.219 324 P C 0.565 177.781 177.300 -0.139 0.000 1.146 324 P CA 0.785 63.611 63.100 -0.457 0.000 0.808 324 P CB 0.422 31.564 31.700 -0.931 0.000 0.779 325 S N 0.025 115.874 115.700 0.249 0.000 2.442 325 S HA 0.159 4.629 4.470 -0.000 0.000 0.297 325 S C 1.030 175.626 174.600 -0.006 0.000 1.131 325 S CA -0.736 57.511 58.200 0.078 0.000 1.092 325 S CB 0.279 63.513 63.200 0.056 0.000 0.998 325 S HN -0.117 nan 8.310 nan 0.000 0.478 326 D N 3.838 124.201 120.400 -0.061 0.000 2.116 326 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 326 D C 0.976 177.207 176.300 -0.114 0.000 0.998 326 D CA 1.444 55.396 54.000 -0.081 0.000 0.836 326 D CB -0.051 40.696 40.800 -0.087 0.000 0.951 326 D HN 0.654 nan 8.370 nan 0.000 0.449 327 D N 0.378 120.702 120.400 -0.126 0.000 2.117 327 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 327 D C 2.355 178.523 176.300 -0.221 0.000 0.987 327 D CA 0.471 54.382 54.000 -0.149 0.000 0.829 327 D CB -0.177 40.547 40.800 -0.126 0.000 0.961 327 D HN 0.103 nan 8.370 nan 0.000 0.460 328 V N 1.096 120.825 119.914 -0.307 0.000 2.453 328 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 328 V C 2.461 178.287 176.094 -0.446 0.000 1.048 328 V CA 0.769 62.774 62.300 -0.492 0.000 1.049 328 V CB -0.427 30.884 31.823 -0.854 0.000 0.672 328 V HN 0.110 nan 8.190 nan 0.000 0.457 329 L N 1.357 122.402 121.223 -0.296 0.000 2.012 329 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 329 L C 2.498 179.245 176.870 -0.206 0.000 1.073 329 L CA 2.470 57.218 54.840 -0.153 0.000 0.748 329 L CB -0.980 41.068 42.059 -0.018 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 A N -1.630 121.076 122.820 -0.189 0.000 1.940 330 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 330 A C 2.249 179.695 177.584 -0.230 0.000 1.176 330 A CA 2.462 54.389 52.037 -0.183 0.000 0.631 330 A CB -1.262 17.651 19.000 -0.145 0.000 0.814 330 A HN 0.566 nan 8.150 nan 0.000 0.446 331 T N -0.151 114.234 114.554 -0.281 0.000 2.777 331 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 331 T C 1.945 176.419 174.700 -0.377 0.000 1.040 331 T CA 1.706 63.611 62.100 -0.326 0.000 1.141 331 T CB -0.312 68.311 68.868 -0.408 0.000 0.868 331 T HN 0.441 nan 8.240 nan 0.000 0.444 332 M N 0.510 119.849 119.600 -0.436 0.000 2.082 332 M HA -0.058 4.422 4.480 -0.000 0.000 0.258 332 M C 2.181 178.152 176.300 -0.548 0.000 1.069 332 M CA 1.697 56.752 55.300 -0.408 0.000 1.102 332 M CB -0.605 31.801 32.600 -0.322 0.000 1.336 332 M HN 0.171 nan 8.290 nan 0.000 0.404 333 L N -0.525 120.365 121.223 -0.556 0.000 2.093 333 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 333 L C 2.583 179.244 176.870 -0.347 0.000 1.085 333 L CA 1.137 55.651 54.840 -0.544 0.000 0.755 333 L CB -0.598 41.250 42.059 -0.351 0.000 0.904 333 L HN 0.285 nan 8.230 nan 0.000 0.435 334 K N 0.393 120.634 120.400 -0.265 0.000 2.057 334 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 334 K C 1.932 178.416 176.600 -0.193 0.000 1.049 334 K CA 1.556 57.731 56.287 -0.188 0.000 0.931 334 K CB 0.059 32.468 32.500 -0.152 0.000 0.714 334 K HN 0.345 nan 8.250 nan 0.000 0.440 335 E N -0.118 119.954 120.200 -0.213 0.000 2.072 335 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 335 E C 1.941 178.385 176.600 -0.261 0.000 0.985 335 E CA 0.874 57.170 56.400 -0.173 0.000 0.801 335 E CB -0.070 29.573 29.700 -0.097 0.000 0.750 335 E HN 0.387 nan 8.360 nan 0.000 0.452 336 A N 1.696 124.282 122.820 -0.390 0.000 1.873 336 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 336 A C 2.430 179.434 177.584 -0.966 0.000 1.193 336 A CA 2.049 53.684 52.037 -0.669 0.000 0.629 336 A CB -0.931 17.699 19.000 -0.617 0.000 0.826 336 A HN 0.320 nan 8.150 nan 0.000 0.447 337 A N -0.249 122.249 122.820 -0.538 0.000 1.873 337 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 337 A C 2.556 180.083 177.584 -0.095 0.000 1.193 337 A CA 2.700 54.603 52.037 -0.223 0.000 0.629 337 A CB -1.207 17.764 19.000 -0.048 0.000 0.826 337 A HN 1.240 nan 8.150 nan 0.000 0.447 338 A N -0.682 122.072 122.820 -0.111 0.000 1.933 338 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 338 A C 1.975 179.548 177.584 -0.019 0.000 1.175 338 A CA 2.191 54.207 52.037 -0.036 0.000 0.628 338 A CB -0.460 18.513 19.000 -0.046 0.000 0.814 338 A HN 0.558 nan 8.150 nan 0.000 0.444 339 E N -0.620 119.524 120.200 -0.094 0.000 2.106 339 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 339 E C 1.510 178.193 176.600 0.139 0.000 0.984 339 E CA 1.128 57.517 56.400 -0.019 0.000 0.806 339 E CB -0.391 29.268 29.700 -0.068 0.000 0.750 339 E HN 0.514 nan 8.360 nan 0.000 0.458 340 F N 1.231 121.153 119.950 -0.047 0.000 2.146 340 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 340 F C 1.921 177.696 175.800 -0.041 0.000 1.096 340 F CA 1.200 59.105 58.000 -0.158 0.000 1.275 340 F CB -1.107 37.626 39.000 -0.445 0.000 1.008 340 F HN 0.087 nan 8.300 nan 0.000 0.480 341 D N -0.350 120.227 120.400 0.295 0.000 2.149 341 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 341 D C 2.433 178.832 176.300 0.165 0.000 0.990 341 D CA 0.860 55.022 54.000 0.270 0.000 0.839 341 D CB -0.303 40.621 40.800 0.207 0.000 0.948 341 D HN 0.168 nan 8.370 nan 0.000 0.460 342 R N 0.121 120.695 120.500 0.123 0.000 2.057 342 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 342 R C 2.433 178.784 176.300 0.085 0.000 1.136 342 R CA 0.542 56.694 56.100 0.086 0.000 0.952 342 R CB -0.364 29.972 30.300 0.060 0.000 0.848 342 R HN 0.177 nan 8.270 nan 0.000 0.430 343 L N 0.540 121.820 121.223 0.094 0.000 2.046 343 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 343 L C 2.469 179.378 176.870 0.065 0.000 1.077 343 L CA 0.829 55.711 54.840 0.071 0.000 0.747 343 L CB -0.344 41.757 42.059 0.069 0.000 0.896 343 L HN 0.233 nan 8.230 nan 0.000 0.432 344 I N -0.030 120.591 120.570 0.085 0.000 2.502 344 I HA -0.291 3.878 4.170 -0.000 0.000 0.258 344 I C 2.185 178.362 176.117 0.100 0.000 1.172 344 I CA 1.592 62.954 61.300 0.104 0.000 1.430 344 I CB -0.213 37.903 38.000 0.193 0.000 1.086 344 I HN 0.148 nan 8.210 nan 0.000 0.440 345 K N -0.025 120.429 120.400 0.091 0.000 2.393 345 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 345 K C 0.468 177.103 176.600 0.059 0.000 1.026 345 K CA 0.239 56.571 56.287 0.075 0.000 1.064 345 K CB 0.449 32.992 32.500 0.071 0.000 0.833 345 K HN 0.293 nan 8.250 nan 0.000 0.521 346 I N 2.422 123.025 120.570 0.055 0.000 2.256 346 I HA 0.106 4.275 4.170 -0.000 0.000 0.294 346 I C -0.715 175.430 176.117 0.047 0.000 1.127 346 I CA -0.450 60.876 61.300 0.043 0.000 1.247 346 I CB -0.272 37.748 38.000 0.033 0.000 1.460 346 I HN 0.032 nan 8.210 nan 0.000 0.511 347 N N 3.411 122.141 118.700 0.051 0.000 3.343 347 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 347 N C -0.046 175.502 175.510 0.063 0.000 1.096 347 N CA -0.323 52.765 53.050 0.063 0.000 1.040 347 N CB 1.197 39.726 38.487 0.071 0.000 1.611 347 N HN 0.281 nan 8.380 nan 0.000 0.689 348 D N 1.884 122.326 120.400 0.070 0.000 2.158 348 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 348 D C 1.735 178.075 176.300 0.066 0.000 0.995 348 D CA 1.997 56.037 54.000 0.068 0.000 0.846 348 D CB 0.019 40.869 40.800 0.084 0.000 0.941 348 D HN 0.694 nan 8.370 nan 0.000 0.456 349 G N -1.351 107.494 108.800 0.075 0.000 2.776 349 G HA2 0.343 4.303 3.960 -0.000 0.000 0.209 349 G HA3 0.343 4.303 3.960 -0.000 0.000 0.209 349 G C 0.608 175.540 174.900 0.053 0.000 1.145 349 G CA 0.481 45.618 45.100 0.063 0.000 0.791 349 G HN 0.574 nan 8.290 nan 0.000 0.530 350 G N -1.639 107.193 108.800 0.054 0.000 2.650 350 G HA2 0.428 4.388 3.960 -0.000 0.000 0.686 350 G HA3 0.428 4.388 3.960 -0.000 0.000 0.686 350 G C 0.009 174.944 174.900 0.058 0.000 1.205 350 G CA -0.451 44.679 45.100 0.050 0.000 0.781 350 G HN 1.288 nan 8.290 nan 0.000 0.648 351 A N 0.576 123.431 122.820 0.059 0.000 2.531 351 A HA 0.562 4.882 4.320 -0.000 0.000 0.236 351 A C 0.874 178.506 177.584 0.080 0.000 1.062 351 A CA 0.759 52.838 52.037 0.070 0.000 0.760 351 A CB 0.226 19.268 19.000 0.070 0.000 0.995 351 A HN 1.471 nan 8.150 nan 0.000 0.501 352 L N 1.411 122.692 121.223 0.096 0.000 2.642 352 L HA 0.601 4.940 4.340 -0.000 0.000 0.229 352 L C 1.077 178.032 176.870 0.142 0.000 1.179 352 L CA 0.750 55.658 54.840 0.113 0.000 0.834 352 L CB 1.043 43.169 42.059 0.111 0.000 1.515 352 L HN 0.945 nan 8.230 nan 0.000 0.512 353 S N -1.275 114.533 115.700 0.179 0.000 2.627 353 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 353 S C -1.319 173.457 174.600 0.294 0.000 1.127 353 S CA -0.649 57.675 58.200 0.208 0.000 0.863 353 S CB 1.832 65.118 63.200 0.143 0.000 1.121 353 S HN 0.570 nan 8.310 nan 0.000 0.479 354 Y N -0.875 119.487 120.300 0.104 0.000 2.552 354 Y HA 0.798 5.348 4.550 -0.000 0.000 0.337 354 Y C -1.291 174.653 175.900 0.073 0.000 1.094 354 Y CA -0.875 57.258 58.100 0.055 0.000 1.028 354 Y CB 1.248 39.703 38.460 -0.008 0.000 1.321 354 Y HN 0.709 nan 8.280 nan 0.000 0.456 355 E N 1.755 121.950 120.200 -0.008 0.000 2.263 355 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 355 E C -1.428 175.192 176.600 0.034 0.000 0.923 355 E CA -1.152 55.200 56.400 -0.080 0.000 0.802 355 E CB 2.386 32.107 29.700 0.035 0.000 1.228 355 E HN 0.559 nan 8.360 nan 0.000 0.417 356 S N 0.891 116.603 115.700 0.021 0.000 2.557 356 S HA 0.305 4.774 4.470 -0.000 0.000 0.291 356 S C -1.289 173.352 174.600 0.068 0.000 1.116 356 S CA -0.734 57.527 58.200 0.101 0.000 0.992 356 S CB 0.892 64.213 63.200 0.202 0.000 1.028 356 S HN 0.534 nan 8.310 nan 0.000 0.484 357 E N 2.309 122.552 120.200 0.073 0.000 2.210 357 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 357 E C -1.038 175.624 176.600 0.103 0.000 0.883 357 E CA -0.712 55.733 56.400 0.074 0.000 0.761 357 E CB 1.477 31.214 29.700 0.062 0.000 1.156 357 E HN 0.334 nan 8.360 nan 0.000 0.412 358 T N 4.547 119.161 114.554 0.100 0.000 2.761 358 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 358 T C 0.910 175.685 174.700 0.126 0.000 0.934 358 T CA -0.227 61.945 62.100 0.120 0.000 1.091 358 T CB 0.399 69.319 68.868 0.086 0.000 0.896 358 T HN 0.530 nan 8.240 nan 0.000 0.515 359 L N 2.567 123.902 121.223 0.186 0.000 2.202 359 L HA 0.269 4.609 4.340 -0.000 0.000 0.205 359 L C 1.155 178.110 176.870 0.141 0.000 1.083 359 L CA 0.678 55.641 54.840 0.206 0.000 0.790 359 L CB 0.164 42.419 42.059 0.327 0.000 0.942 359 L HN 0.559 nan 8.230 nan 0.000 0.452 360 Q N -0.444 119.416 119.800 0.101 0.000 2.438 360 Q HA 0.404 4.744 4.340 -0.000 0.000 0.272 360 Q C -1.938 173.973 176.000 -0.149 0.000 0.994 360 Q CA -0.335 55.411 55.803 -0.094 0.000 0.887 360 Q CB 2.868 31.410 28.738 -0.327 0.000 1.432 360 Q HN -0.181 nan 8.270 nan 0.000 0.392 361 V N 2.274 122.067 119.914 -0.202 0.000 2.444 361 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 361 V C -0.745 175.130 176.094 -0.364 0.000 1.022 361 V CA -0.425 61.738 62.300 -0.229 0.000 0.850 361 V CB 1.694 33.440 31.823 -0.128 0.000 0.992 361 V HN 0.668 nan 8.190 nan 0.000 0.426 362 S N 7.517 122.885 115.700 -0.554 0.000 2.539 362 S HA 0.518 4.988 4.470 -0.000 0.000 0.235 362 S C -2.406 171.947 174.600 -0.411 0.000 1.326 362 S CA -1.299 56.530 58.200 -0.618 0.000 1.183 362 S CB 1.124 63.600 63.200 -1.206 0.000 1.073 362 S HN 0.569 nan 8.310 nan 0.000 0.480 363 P HA 0.175 nan 4.420 nan 0.000 0.270 363 P C -0.192 177.022 177.300 -0.142 0.000 1.227 363 P CA -0.234 62.767 63.100 -0.164 0.000 0.788 363 P CB 0.355 31.971 31.700 -0.140 0.000 0.926 364 A N 1.468 124.217 122.820 -0.117 0.000 2.483 364 A HA 0.330 4.650 4.320 -0.000 0.000 0.238 364 A C -0.049 177.433 177.584 -0.169 0.000 1.070 364 A CA -0.040 51.920 52.037 -0.129 0.000 0.770 364 A CB -0.241 18.675 19.000 -0.139 0.000 1.008 364 A HN 0.351 nan 8.150 nan 0.000 0.497 365 V N 3.371 123.149 119.914 -0.226 0.000 2.540 365 V HA 0.253 4.372 4.120 -0.000 0.000 0.302 365 V C 0.018 175.865 176.094 -0.412 0.000 1.035 365 V CA -0.743 61.369 62.300 -0.314 0.000 0.873 365 V CB 1.667 33.256 31.823 -0.389 0.000 0.992 365 V HN 0.972 nan 8.190 nan 0.000 0.428 366 N N 3.359 121.873 118.700 -0.309 0.000 2.426 366 N HA 0.523 5.263 4.740 -0.000 0.000 0.275 366 N C -1.002 174.379 175.510 -0.215 0.000 1.019 366 N CA -0.546 52.351 53.050 -0.255 0.000 0.941 366 N CB 1.169 39.572 38.487 -0.140 0.000 1.123 366 N HN 0.402 nan 8.380 nan 0.000 0.486 367 F N 0.934 120.870 119.950 -0.023 0.000 2.375 367 F HA 0.129 4.656 4.527 -0.000 0.000 0.313 367 F C 1.308 177.104 175.800 -0.008 0.000 1.176 367 F CA -0.344 57.649 58.000 -0.011 0.000 1.142 367 F CB 0.305 39.292 39.000 -0.022 0.000 1.275 367 F HN 0.363 nan 8.300 nan 0.000 0.544 368 H N 1.194 120.378 119.070 0.189 0.000 2.646 368 H HA 0.101 4.657 4.556 -0.000 0.000 0.325 368 H C 0.606 175.964 175.328 0.050 0.000 1.075 368 H CA 0.170 56.261 56.048 0.071 0.000 1.421 368 H CB 1.010 30.786 29.762 0.024 0.000 1.461 368 H HN 0.682 nan 8.280 nan 0.000 0.525 369 E N 2.734 122.885 120.200 -0.082 0.000 2.265 369 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 369 E C 2.048 178.735 176.600 0.144 0.000 0.996 369 E CA 0.740 57.157 56.400 0.028 0.000 0.832 369 E CB 0.386 30.057 29.700 -0.049 0.000 0.756 369 E HN 0.442 nan 8.360 nan 0.000 0.491 370 V N 0.151 120.277 119.914 0.354 0.000 2.255 370 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 370 V C 2.272 178.471 176.094 0.174 0.000 1.051 370 V CA 1.752 64.189 62.300 0.229 0.000 1.018 370 V CB -0.385 31.568 31.823 0.218 0.000 0.641 370 V HN 0.507 nan 8.190 nan 0.000 0.445 371 C N -0.478 118.901 119.300 0.132 0.000 2.457 371 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 371 C C 2.569 177.653 174.990 0.156 0.000 1.309 371 C CA 0.508 59.568 59.018 0.069 0.000 1.735 371 C CB -0.928 26.635 27.740 -0.295 0.000 1.992 371 C HN 0.525 nan 8.230 nan 0.000 0.493 372 I N 0.644 121.279 120.570 0.108 0.000 2.226 372 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 372 I C 2.673 178.856 176.117 0.110 0.000 1.100 372 I CA 1.312 62.670 61.300 0.096 0.000 1.374 372 I CB -0.556 37.499 38.000 0.091 0.000 1.057 372 I HN 0.349 nan 8.210 nan 0.000 0.413 373 E N 0.467 120.734 120.200 0.112 0.000 2.051 373 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 373 E C 2.410 179.080 176.600 0.117 0.000 0.991 373 E CA 1.456 57.919 56.400 0.104 0.000 0.799 373 E CB -0.352 29.390 29.700 0.069 0.000 0.748 373 E HN 0.533 nan 8.360 nan 0.000 0.449 374 C N 0.293 119.684 119.300 0.152 0.000 2.413 374 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 374 C C 2.879 177.921 174.990 0.087 0.000 1.236 374 C CA 0.469 59.579 59.018 0.153 0.000 1.735 374 C CB -1.006 26.901 27.740 0.279 0.000 2.031 374 C HN 0.196 nan 8.230 nan 0.000 0.474 375 V N 0.677 120.656 119.914 0.109 0.000 2.343 375 V HA -0.201 3.918 4.120 -0.000 0.000 0.247 375 V C 2.523 178.618 176.094 0.001 0.000 1.051 375 V CA 2.356 64.673 62.300 0.027 0.000 1.036 375 V CB -0.847 31.000 31.823 0.040 0.000 0.654 375 V HN 0.554 nan 8.190 nan 0.000 0.451 376 S N -0.453 115.281 115.700 0.057 0.000 2.359 376 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 376 S C 2.121 176.833 174.600 0.186 0.000 1.035 376 S CA 1.692 59.959 58.200 0.111 0.000 1.018 376 S CB -0.313 63.029 63.200 0.237 0.000 0.876 376 S HN 0.522 nan 8.310 nan 0.000 0.448 377 R N 0.688 121.285 120.500 0.163 0.000 2.096 377 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 377 R C 2.724 179.089 176.300 0.109 0.000 1.127 377 R CA 1.401 57.596 56.100 0.158 0.000 0.968 377 R CB -0.511 29.856 30.300 0.111 0.000 0.861 377 R HN 0.331 nan 8.270 nan 0.000 0.440 378 S N 0.283 116.011 115.700 0.047 0.000 2.368 378 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 378 S C 2.026 176.641 174.600 0.025 0.000 1.030 378 S CA 1.234 59.440 58.200 0.009 0.000 0.999 378 S CB -0.104 63.067 63.200 -0.048 0.000 0.844 378 S HN 0.435 nan 8.310 nan 0.000 0.459 379 A N 0.228 123.024 122.820 -0.039 0.000 1.873 379 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 379 A C 1.886 179.441 177.584 -0.049 0.000 1.186 379 A CA 1.230 53.205 52.037 -0.103 0.000 0.616 379 A CB -0.987 17.783 19.000 -0.383 0.000 0.823 379 A HN 0.638 nan 8.150 nan 0.000 0.442 380 F N -0.051 119.962 119.950 0.105 0.000 2.407 380 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 380 F C 2.622 178.462 175.800 0.067 0.000 1.097 380 F CA 0.536 58.591 58.000 0.091 0.000 1.422 380 F CB 0.003 39.038 39.000 0.058 0.000 1.067 380 F HN 0.265 nan 8.300 nan 0.000 0.539 381 A N -0.438 122.498 122.820 0.194 0.000 2.067 381 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 381 A C 1.961 179.562 177.584 0.028 0.000 1.158 381 A CA 1.343 53.438 52.037 0.097 0.000 0.661 381 A CB -0.320 18.716 19.000 0.060 0.000 0.801 381 A HN 0.464 nan 8.150 nan 0.000 0.452 382 Q N -2.611 117.201 119.800 0.021 0.000 2.280 382 Q HA 0.324 4.664 4.340 -0.000 0.000 0.244 382 Q C -0.951 174.747 176.000 -0.503 0.000 0.847 382 Q CA -0.007 55.674 55.803 -0.204 0.000 0.945 382 Q CB 0.831 29.464 28.738 -0.175 0.000 1.115 382 Q HN 0.581 nan 8.270 nan 0.000 0.513 383 F N 0.415 120.362 119.950 -0.004 0.000 2.588 383 F HA 0.390 4.917 4.527 -0.000 0.000 0.314 383 F C -0.136 175.704 175.800 0.067 0.000 1.069 383 F CA -1.314 56.687 58.000 0.001 0.000 0.931 383 F CB 1.344 40.312 39.000 -0.054 0.000 1.260 383 F HN -0.400 nan 8.300 nan 0.000 0.465 384 K N 1.092 121.636 120.400 0.241 0.000 2.414 384 K HA 0.055 4.375 4.320 -0.000 0.000 0.272 384 K C 1.135 177.896 176.600 0.268 0.000 0.993 384 K CA -0.014 56.395 56.287 0.204 0.000 0.964 384 K CB 0.533 33.115 32.500 0.137 0.000 0.925 384 K HN 0.575 nan 8.250 nan 0.000 0.487 385 K N 1.965 122.537 120.400 0.286 0.000 2.089 385 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 385 K C 0.687 177.443 176.600 0.259 0.000 1.048 385 K CA 2.191 58.697 56.287 0.365 0.000 0.926 385 K CB 0.012 32.609 32.500 0.162 0.000 0.714 385 K HN 0.785 nan 8.250 nan 0.000 0.448 386 D N -0.484 120.009 120.400 0.155 0.000 2.363 386 D HA -0.119 4.521 4.640 -0.000 0.000 0.226 386 D C 1.033 177.379 176.300 0.077 0.000 1.020 386 D CA 0.446 54.507 54.000 0.101 0.000 0.892 386 D CB 0.228 41.071 40.800 0.072 0.000 0.900 386 D HN 0.290 nan 8.370 nan 0.000 0.531 387 Q N 0.340 120.193 119.800 0.088 0.000 2.319 387 Q HA 0.162 4.502 4.340 -0.000 0.000 0.209 387 Q C 0.123 176.082 176.000 -0.069 0.000 0.884 387 Q CA 0.153 55.974 55.803 0.031 0.000 0.938 387 Q CB 2.012 30.812 28.738 0.103 0.000 1.098 387 Q HN 0.199 nan 8.270 nan 0.000 0.517 388 V N 0.701 120.587 119.914 -0.047 0.000 2.628 388 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 388 V C -0.147 175.920 176.094 -0.045 0.000 1.045 388 V CA -0.830 61.374 62.300 -0.160 0.000 0.905 388 V CB 2.558 34.116 31.823 -0.442 0.000 0.997 388 V HN 0.006 nan 8.190 nan 0.000 0.436 389 R N 1.821 122.279 120.500 -0.071 0.000 2.651 389 R HA 0.433 4.773 4.340 -0.000 0.000 0.278 389 R C -1.021 175.270 176.300 -0.015 0.000 1.010 389 R CA -0.698 55.395 56.100 -0.011 0.000 0.896 389 R CB 2.432 32.719 30.300 -0.021 0.000 1.211 389 R HN 0.824 nan 8.270 nan 0.000 0.456 390 Q N 2.507 122.324 119.800 0.028 0.000 2.327 390 Q HA 0.412 4.752 4.340 -0.000 0.000 0.254 390 Q C -0.518 175.489 176.000 0.011 0.000 0.952 390 Q CA 0.238 56.060 55.803 0.031 0.000 0.884 390 Q CB 1.471 30.252 28.738 0.073 0.000 1.224 390 Q HN 0.450 nan 8.270 nan 0.000 0.422 391 I N 1.943 122.514 120.570 0.003 0.000 2.918 391 I HA 0.419 4.589 4.170 -0.000 0.000 0.301 391 I C -1.663 174.476 176.117 0.036 0.000 1.312 391 I CA -0.782 60.487 61.300 -0.053 0.000 1.007 391 I CB 1.478 39.448 38.000 -0.050 0.000 1.281 391 I HN 0.749 nan 8.210 nan 0.000 0.440 392 W N 4.144 125.478 121.300 0.057 0.000 2.627 392 W HA 0.635 5.294 4.660 -0.000 0.000 0.339 392 W C -0.851 175.757 176.519 0.149 0.000 1.058 392 W CA -1.062 56.317 57.345 0.057 0.000 1.223 392 W CB 1.055 30.526 29.460 0.019 0.000 1.389 392 W HN 0.474 nan 8.180 nan 0.000 0.541 393 S N 0.854 116.868 115.700 0.523 0.000 2.499 393 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 393 S C 1.140 176.058 174.600 0.529 0.000 1.257 393 S CA 0.302 58.840 58.200 0.563 0.000 1.050 393 S CB 0.873 64.459 63.200 0.642 0.000 0.937 393 S HN 0.682 nan 8.310 nan 0.000 0.490 394 G N 3.355 112.366 108.800 0.351 0.000 2.511 394 G HA2 0.329 4.289 3.960 -0.000 0.000 0.217 394 G HA3 0.329 4.289 3.960 -0.000 0.000 0.217 394 G C 0.439 175.394 174.900 0.093 0.000 1.133 394 G CA 0.475 45.738 45.100 0.273 0.000 0.792 394 G HN 0.959 nan 8.290 nan 0.000 0.539 395 A N -0.185 122.653 122.820 0.030 0.000 2.306 395 A HA 0.731 5.051 4.320 -0.000 0.000 0.330 395 A C 0.631 177.999 177.584 -0.359 0.000 1.146 395 A CA 0.077 51.974 52.037 -0.234 0.000 0.827 395 A CB 0.947 19.759 19.000 -0.312 0.000 1.178 395 A HN 0.492 nan 8.150 nan 0.000 0.490 396 G N 0.592 109.098 108.800 -0.490 0.000 2.467 396 G HA2 0.536 4.496 3.960 -0.000 0.000 0.257 396 G HA3 0.536 4.496 3.960 -0.000 0.000 0.257 396 G C -0.327 174.262 174.900 -0.518 0.000 1.227 396 G CA -0.147 44.787 45.100 -0.276 0.000 0.835 396 G HN 0.768 nan 8.290 nan 0.000 0.556 397 H N 0.190 119.301 119.070 0.068 0.000 2.977 397 H HA 0.199 4.755 4.556 -0.000 0.000 0.350 397 H C 0.080 175.410 175.328 0.004 0.000 1.238 397 H CA -0.700 55.373 56.048 0.043 0.000 1.124 397 H CB 2.119 31.931 29.762 0.083 0.000 1.866 397 H HN 0.456 nan 8.280 nan 0.000 0.550 398 D N 0.349 120.795 120.400 0.077 0.000 2.221 398 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 398 D C 1.472 177.651 176.300 -0.201 0.000 0.982 398 D CA 1.143 54.986 54.000 -0.263 0.000 0.857 398 D CB 0.054 40.495 40.800 -0.599 0.000 0.934 398 D HN 0.296 nan 8.370 nan 0.000 0.475 399 S N 0.251 116.020 115.700 0.116 0.000 2.419 399 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 399 S C 2.239 177.017 174.600 0.296 0.000 1.019 399 S CA 0.490 58.823 58.200 0.221 0.000 0.982 399 S CB -0.294 62.995 63.200 0.148 0.000 0.789 399 S HN 0.412 nan 8.310 nan 0.000 0.490 400 C N 1.432 120.871 119.300 0.232 0.000 2.413 400 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 400 C C 2.737 177.740 174.990 0.022 0.000 1.265 400 C CA 0.483 59.573 59.018 0.120 0.000 1.752 400 C CB -1.033 26.747 27.740 0.067 0.000 1.998 400 C HN 0.549 nan 8.230 nan 0.000 0.489 401 Q N 0.165 119.941 119.800 -0.041 0.000 2.302 401 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 401 Q C 2.336 178.361 176.000 0.042 0.000 0.936 401 Q CA 1.849 57.624 55.803 -0.046 0.000 0.886 401 Q CB -0.834 27.835 28.738 -0.115 0.000 0.986 401 Q HN 0.871 nan 8.270 nan 0.000 0.487 402 T N -1.843 112.702 114.554 -0.016 0.000 2.985 402 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 402 T C 1.975 176.753 174.700 0.131 0.000 1.076 402 T CA 0.828 62.999 62.100 0.118 0.000 1.135 402 T CB -0.079 68.720 68.868 -0.114 0.000 0.890 402 T HN 0.150 nan 8.240 nan 0.000 0.480 403 A N 3.117 125.997 122.820 0.099 0.000 1.908 403 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 403 A C 0.441 178.010 177.584 -0.026 0.000 1.181 403 A CA 1.321 53.425 52.037 0.110 0.000 0.627 403 A CB -1.727 17.399 19.000 0.211 0.000 0.818 403 A HN 0.492 nan 8.150 nan 0.000 0.445 404 P HA -0.124 nan 4.420 nan 0.000 0.221 404 P C 0.823 177.816 177.300 -0.512 0.000 1.145 404 P CA 1.343 64.192 63.100 -0.418 0.000 0.795 404 P CB -0.065 31.228 31.700 -0.679 0.000 0.775 405 H N -2.338 116.662 119.070 -0.116 0.000 2.594 405 H HA 0.242 4.798 4.556 -0.000 0.000 0.274 405 H C 0.868 176.177 175.328 -0.033 0.000 0.982 405 H CA 0.509 56.443 56.048 -0.190 0.000 1.228 405 H CB 0.405 29.869 29.762 -0.497 0.000 1.447 405 H HN -0.011 nan 8.280 nan 0.000 0.485 406 V N -1.156 118.841 119.914 0.137 0.000 3.007 406 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 406 V C -2.951 173.135 176.094 -0.014 0.000 1.120 406 V CA -2.917 59.437 62.300 0.089 0.000 0.980 406 V CB 2.664 34.595 31.823 0.180 0.000 1.033 406 V HN -0.200 nan 8.190 nan 0.000 0.429 407 P HA 0.270 nan 4.420 nan 0.000 0.260 407 P C -0.220 176.921 177.300 -0.265 0.000 1.185 407 P CA 0.819 63.722 63.100 -0.329 0.000 0.763 407 P CB 0.220 31.617 31.700 -0.505 0.000 0.776 408 T N 0.520 114.977 114.554 -0.160 0.000 2.916 408 T HA 0.738 5.088 4.350 -0.000 0.000 0.305 408 T C -0.737 173.692 174.700 -0.451 0.000 1.119 408 T CA -0.453 61.455 62.100 -0.320 0.000 1.008 408 T CB 1.363 70.172 68.868 -0.099 0.000 1.129 408 T HN 0.366 nan 8.240 nan 0.000 0.480 409 S N 2.811 118.075 115.700 -0.726 0.000 2.672 409 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 409 S C -1.382 172.787 174.600 -0.719 0.000 1.171 409 S CA -1.048 56.605 58.200 -0.911 0.000 0.817 409 S CB 1.399 64.372 63.200 -0.378 0.000 1.150 409 S HN 0.906 nan 8.310 nan 0.000 0.478 410 M N 0.826 120.055 119.600 -0.617 0.000 2.619 410 M HA 0.575 5.055 4.480 -0.000 0.000 0.297 410 M C -1.532 174.582 176.300 -0.310 0.000 1.229 410 M CA -0.568 54.475 55.300 -0.429 0.000 0.860 410 M CB 2.234 34.518 32.600 -0.528 0.000 1.741 410 M HN 0.647 nan 8.290 nan 0.000 0.462 411 I N 1.128 121.582 120.570 -0.194 0.000 2.433 411 I HA 0.485 4.654 4.170 -0.000 0.000 0.292 411 I C -1.219 174.924 176.117 0.044 0.000 1.001 411 I CA -0.315 60.911 61.300 -0.124 0.000 1.119 411 I CB 1.523 39.483 38.000 -0.068 0.000 1.289 411 I HN 0.524 nan 8.210 nan 0.000 0.438 412 F N 5.836 125.742 119.950 -0.074 0.000 2.458 412 F HA 0.641 5.168 4.527 0.000 0.000 0.330 412 F C 0.242 175.983 175.800 -0.099 0.000 1.082 412 F CA -1.122 56.842 58.000 -0.060 0.000 0.995 412 F CB 2.038 41.007 39.000 -0.051 0.000 1.170 412 F HN 0.330 nan 8.300 nan 0.000 0.478 413 I N 0.460 121.086 120.570 0.092 0.000 2.797 413 I HA 0.628 4.798 4.170 -0.000 0.000 0.307 413 I C -2.921 173.137 176.117 -0.099 0.000 1.033 413 I CA -3.024 58.248 61.300 -0.046 0.000 1.071 413 I CB 1.775 39.724 38.000 -0.086 0.000 1.255 413 I HN 0.178 nan 8.210 nan 0.000 0.445 414 P HA 0.169 nan 4.420 nan 0.000 0.269 414 P C -0.963 176.244 177.300 -0.155 0.000 1.215 414 P CA -0.130 62.896 63.100 -0.123 0.000 0.780 414 P CB 0.742 32.382 31.700 -0.100 0.000 0.898 415 S N 1.404 117.022 115.700 -0.137 0.000 2.449 415 S HA 0.248 4.718 4.470 -0.000 0.000 0.310 415 S C -0.195 174.368 174.600 -0.062 0.000 1.096 415 S CA -0.827 57.301 58.200 -0.120 0.000 1.095 415 S CB 0.675 63.807 63.200 -0.113 0.000 1.007 415 S HN 0.313 nan 8.310 nan 0.000 0.474 416 K N 2.332 122.725 120.400 -0.013 0.000 2.436 416 K HA -0.041 4.279 4.320 -0.000 0.000 0.282 416 K C -0.459 176.152 176.600 0.019 0.000 1.044 416 K CA 0.460 56.774 56.287 0.045 0.000 1.028 416 K CB 0.015 32.618 32.500 0.171 0.000 0.919 416 K HN 0.608 nan 8.250 nan 0.000 0.474 417 D N 3.055 123.452 120.400 -0.006 0.000 3.059 417 D HA -0.193 4.447 4.640 -0.000 0.000 0.220 417 D C 0.599 176.879 176.300 -0.033 0.000 1.169 417 D CA 1.513 55.499 54.000 -0.023 0.000 0.902 417 D CB -1.420 39.365 40.800 -0.026 0.000 1.116 417 D HN 1.030 nan 8.370 nan 0.000 0.417 418 G N -0.453 108.321 108.800 -0.042 0.000 2.225 418 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 418 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 418 G C 0.039 174.909 174.900 -0.051 0.000 1.024 418 G CA 0.489 45.553 45.100 -0.061 0.000 0.784 418 G HN 0.513 nan 8.290 nan 0.000 0.507 419 L N 1.104 122.314 121.223 -0.022 0.000 2.265 419 L HA 0.825 5.164 4.340 -0.000 0.000 0.288 419 L C 0.233 177.118 176.870 0.025 0.000 1.058 419 L CA 0.142 54.984 54.840 0.003 0.000 0.809 419 L CB 1.574 43.654 42.059 0.034 0.000 1.179 419 L HN 0.283 nan 8.230 nan 0.000 0.429 420 S N 3.163 118.871 115.700 0.013 0.000 2.685 420 S HA 0.492 4.962 4.470 -0.000 0.000 0.282 420 S C -0.580 174.093 174.600 0.121 0.000 1.159 420 S CA -0.453 57.784 58.200 0.061 0.000 0.833 420 S CB 0.588 63.787 63.200 -0.001 0.000 1.151 420 S HN 0.830 nan 8.310 nan 0.000 0.485 421 H N 0.557 119.642 119.070 0.025 0.000 2.756 421 H HA -0.141 4.415 4.556 -0.000 0.000 0.315 421 H C -0.369 174.926 175.328 -0.055 0.000 1.210 421 H CA 0.851 56.892 56.048 -0.011 0.000 1.150 421 H CB -1.151 28.594 29.762 -0.028 0.000 1.463 421 H HN 0.471 nan 8.280 nan 0.000 0.427 422 N N -0.625 118.113 118.700 0.063 0.000 2.636 422 N HA 0.003 4.743 4.740 -0.000 0.000 0.261 422 N C 0.488 176.017 175.510 0.031 0.000 1.195 422 N CA -0.542 52.495 53.050 -0.022 0.000 0.902 422 N CB 0.879 39.397 38.487 0.051 0.000 1.627 422 N HN 0.101 nan 8.380 nan 0.000 0.491 423 Y N 0.999 121.271 120.300 -0.046 0.000 2.151 423 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 423 Y C 0.976 176.774 175.900 -0.170 0.000 1.166 423 Y CA 1.388 59.398 58.100 -0.151 0.000 1.163 423 Y CB -0.002 38.216 38.460 -0.403 0.000 0.974 423 Y HN 0.564 nan 8.280 nan 0.000 0.511 424 Y N 0.504 120.848 120.300 0.073 0.000 2.502 424 Y HA -0.001 4.549 4.550 -0.000 0.000 0.295 424 Y C 0.910 176.904 175.900 0.157 0.000 1.193 424 Y CA -0.271 57.791 58.100 -0.062 0.000 1.295 424 Y CB -0.427 37.860 38.460 -0.288 0.000 1.059 424 Y HN 0.063 nan 8.280 nan 0.000 0.514 425 E N 1.016 121.400 120.200 0.307 0.000 2.608 425 E HA -0.141 4.209 4.350 -0.000 0.000 0.259 425 E C -1.352 175.520 176.600 0.453 0.000 0.951 425 E CA 0.331 56.914 56.400 0.305 0.000 0.945 425 E CB 0.240 30.105 29.700 0.276 0.000 0.916 425 E HN 0.343 nan 8.360 nan 0.000 0.477 426 Y N 2.553 122.904 120.300 0.085 0.000 2.399 426 Y HA 0.299 4.849 4.550 -0.000 0.000 0.327 426 Y C -1.440 174.243 175.900 -0.361 0.000 1.111 426 Y CA -0.555 57.499 58.100 -0.078 0.000 1.047 426 Y CB 1.887 40.409 38.460 0.103 0.000 1.259 426 Y HN 0.437 nan 8.280 nan 0.000 0.434 427 S N 3.198 118.051 115.700 -1.410 0.000 2.521 427 S HA 0.530 5.000 4.470 -0.000 0.000 0.295 427 S C -0.866 172.947 174.600 -1.311 0.000 1.098 427 S CA -0.812 56.739 58.200 -1.082 0.000 0.999 427 S CB 1.404 64.104 63.200 -0.834 0.000 1.034 427 S HN 0.760 nan 8.310 nan 0.000 0.483 428 S N 2.691 117.937 115.700 -0.758 0.000 2.593 428 S HA 0.302 4.772 4.470 -0.000 0.000 0.269 428 S C -2.076 172.352 174.600 -0.287 0.000 1.334 428 S CA -0.857 57.072 58.200 -0.451 0.000 1.015 428 S CB 0.295 63.436 63.200 -0.097 0.000 0.912 428 S HN 0.353 nan 8.310 nan 0.000 0.541 429 P HA -0.135 nan 4.420 nan 0.000 0.217 429 P C 1.416 178.687 177.300 -0.048 0.000 1.148 429 P CA 1.496 64.550 63.100 -0.078 0.000 0.828 429 P CB 0.033 31.713 31.700 -0.032 0.000 0.783 430 E N 0.377 120.556 120.200 -0.035 0.000 2.051 430 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 430 E C 1.835 178.434 176.600 -0.002 0.000 0.991 430 E CA 1.317 57.716 56.400 -0.001 0.000 0.799 430 E CB -0.413 29.294 29.700 0.011 0.000 0.748 430 E HN 0.215 nan 8.360 nan 0.000 0.449 431 E N 0.162 120.328 120.200 -0.057 0.000 2.110 431 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 431 E C 2.166 178.724 176.600 -0.071 0.000 0.988 431 E CA 1.283 57.635 56.400 -0.080 0.000 0.804 431 E CB -0.087 29.523 29.700 -0.149 0.000 0.745 431 E HN 0.385 nan 8.360 nan 0.000 0.458 432 I N 0.680 121.196 120.570 -0.090 0.000 2.252 432 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 432 I C 2.423 178.564 176.117 0.040 0.000 1.102 432 I CA 1.016 62.288 61.300 -0.047 0.000 1.385 432 I CB 0.032 37.995 38.000 -0.062 0.000 1.064 432 I HN 0.046 nan 8.210 nan 0.000 0.414 433 E N 1.055 121.287 120.200 0.053 0.000 2.077 433 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 433 E C 1.899 178.612 176.600 0.189 0.000 0.989 433 E CA 1.407 57.885 56.400 0.129 0.000 0.800 433 E CB -0.044 29.710 29.700 0.091 0.000 0.746 433 E HN 0.350 nan 8.360 nan 0.000 0.452 434 N N -0.252 118.542 118.700 0.157 0.000 2.104 434 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 434 N C 1.791 177.377 175.510 0.126 0.000 1.024 434 N CA 1.392 54.587 53.050 0.241 0.000 0.853 434 N CB -0.873 37.742 38.487 0.213 0.000 1.008 434 N HN 0.317 nan 8.380 nan 0.000 0.424 435 G N 0.227 109.055 108.800 0.047 0.000 2.418 435 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 435 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 435 G C 1.402 176.342 174.900 0.067 0.000 1.158 435 G CA 0.371 45.482 45.100 0.019 0.000 0.771 435 G HN 0.302 nan 8.290 nan 0.000 0.545 436 F N 1.756 121.695 119.950 -0.018 0.000 2.102 436 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 436 F C 2.607 178.392 175.800 -0.025 0.000 1.105 436 F CA 1.707 59.689 58.000 -0.029 0.000 1.239 436 F CB -0.214 38.769 39.000 -0.027 0.000 0.991 436 F HN 0.051 nan 8.300 nan 0.000 0.474 437 K N -0.098 120.193 120.400 -0.180 0.000 2.057 437 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 437 K C 2.038 178.516 176.600 -0.205 0.000 1.049 437 K CA 1.646 57.780 56.287 -0.254 0.000 0.931 437 K CB -0.556 31.938 32.500 -0.011 0.000 0.714 437 K HN 0.223 nan 8.250 nan 0.000 0.440 438 V N 1.570 121.436 119.914 -0.080 0.000 2.358 438 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 438 V C 2.180 178.167 176.094 -0.177 0.000 1.047 438 V CA 1.316 63.566 62.300 -0.083 0.000 1.035 438 V CB -0.378 31.407 31.823 -0.064 0.000 0.658 438 V HN 0.240 nan 8.190 nan 0.000 0.452 439 L N -0.161 120.938 121.223 -0.206 0.000 2.017 439 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 439 L C 2.238 178.909 176.870 -0.332 0.000 1.073 439 L CA 1.950 56.647 54.840 -0.238 0.000 0.745 439 L CB -0.642 41.334 42.059 -0.139 0.000 0.894 439 L HN 0.300 nan 8.230 nan 0.000 0.432 440 L N -0.549 120.392 121.223 -0.469 0.000 2.012 440 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 440 L C 2.525 179.239 176.870 -0.261 0.000 1.073 440 L CA 2.180 56.743 54.840 -0.462 0.000 0.748 440 L CB -0.852 40.758 42.059 -0.748 0.000 0.891 440 L HN 0.471 nan 8.230 nan 0.000 0.431 441 Q N -0.513 119.146 119.800 -0.235 0.000 2.230 441 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 441 Q C 2.075 177.994 176.000 -0.135 0.000 0.963 441 Q CA 1.617 57.335 55.803 -0.141 0.000 0.866 441 Q CB -0.333 28.341 28.738 -0.106 0.000 0.931 441 Q HN 0.625 nan 8.270 nan 0.000 0.452 442 A N 0.078 122.762 122.820 -0.226 0.000 1.898 442 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 442 A C 2.058 179.359 177.584 -0.473 0.000 1.181 442 A CA 1.381 53.217 52.037 -0.335 0.000 0.620 442 A CB -0.644 18.080 19.000 -0.459 0.000 0.819 442 A HN 0.449 nan 8.150 nan 0.000 0.442 443 I N -0.348 119.942 120.570 -0.466 0.000 2.226 443 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 443 I C 2.300 178.462 176.117 0.075 0.000 1.100 443 I CA 1.263 62.413 61.300 -0.251 0.000 1.374 443 I CB -0.339 37.595 38.000 -0.109 0.000 1.057 443 I HN 0.296 nan 8.210 nan 0.000 0.413 444 I N 0.876 121.496 120.570 0.084 0.000 2.163 444 I HA -0.338 3.831 4.170 -0.000 0.000 0.243 444 I C 2.141 178.342 176.117 0.140 0.000 1.085 444 I CA 1.871 63.260 61.300 0.148 0.000 1.347 444 I CB -0.614 37.431 38.000 0.074 0.000 1.044 444 I HN 0.321 nan 8.210 nan 0.000 0.408 445 N N -0.246 118.510 118.700 0.093 0.000 2.104 445 N HA -0.273 4.466 4.740 -0.000 0.000 0.190 445 N C 1.992 177.634 175.510 0.219 0.000 1.024 445 N CA 1.370 54.497 53.050 0.128 0.000 0.853 445 N CB -0.237 38.306 38.487 0.092 0.000 1.008 445 N HN 0.303 nan 8.380 nan 0.000 0.424 446 Y N 1.827 122.213 120.300 0.144 0.000 2.163 446 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 446 Y C 2.128 178.206 175.900 0.296 0.000 1.136 446 Y CA 1.599 59.867 58.100 0.280 0.000 1.147 446 Y CB -0.379 38.315 38.460 0.390 0.000 0.987 446 Y HN 0.020 nan 8.280 nan 0.000 0.509 447 D N -0.361 120.218 120.400 0.299 0.000 2.123 447 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 447 D C 1.741 178.133 176.300 0.153 0.000 0.992 447 D CA 1.808 55.950 54.000 0.237 0.000 0.833 447 D CB -0.255 40.716 40.800 0.286 0.000 0.954 447 D HN 0.284 nan 8.370 nan 0.000 0.455 448 N N -0.897 117.895 118.700 0.154 0.000 2.166 448 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 448 N C 1.592 177.161 175.510 0.100 0.000 1.019 448 N CA 0.806 53.932 53.050 0.126 0.000 0.856 448 N CB -0.558 38.009 38.487 0.132 0.000 0.993 448 N HN 0.450 nan 8.380 nan 0.000 0.426 449 Y N 1.871 122.152 120.300 -0.031 0.000 2.242 449 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 449 Y C 2.184 177.998 175.900 -0.143 0.000 1.137 449 Y CA 1.247 59.302 58.100 -0.075 0.000 1.181 449 Y CB -0.012 38.395 38.460 -0.088 0.000 0.989 449 Y HN -0.092 nan 8.280 nan 0.000 0.527 450 R N -0.291 119.940 120.500 -0.449 0.000 2.127 450 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 450 R C 2.113 178.234 176.300 -0.297 0.000 1.134 450 R CA 1.588 57.369 56.100 -0.533 0.000 0.975 450 R CB -0.621 29.369 30.300 -0.515 0.000 0.865 450 R HN 0.303 nan 8.270 nan 0.000 0.447 451 V N 1.388 121.260 119.914 -0.070 0.000 2.261 451 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 451 V C 2.246 178.169 176.094 -0.285 0.000 1.047 451 V CA 1.845 64.099 62.300 -0.077 0.000 1.015 451 V CB -0.367 31.453 31.823 -0.005 0.000 0.642 451 V HN 0.270 nan 8.190 nan 0.000 0.446 452 I N -0.482 119.991 120.570 -0.161 0.000 2.252 452 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 452 I C 2.730 178.751 176.117 -0.159 0.000 1.102 452 I CA 1.577 62.832 61.300 -0.074 0.000 1.385 452 I CB -0.523 37.476 38.000 -0.002 0.000 1.064 452 I HN 0.204 nan 8.210 nan 0.000 0.414 453 R N 1.327 121.625 120.500 -0.335 0.000 2.091 453 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 453 R C 2.341 178.598 176.300 -0.072 0.000 1.136 453 R CA 1.859 57.820 56.100 -0.232 0.000 0.959 453 R CB -0.559 29.427 30.300 -0.523 0.000 0.856 453 R HN 0.434 nan 8.270 nan 0.000 0.437 454 G N -0.429 108.266 108.800 -0.175 0.000 2.432 454 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 454 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 454 G C 1.015 175.871 174.900 -0.074 0.000 1.135 454 G CA 0.628 45.666 45.100 -0.104 0.000 0.767 454 G HN 0.385 nan 8.290 nan 0.000 0.550 455 H N -0.414 118.636 119.070 -0.033 0.000 2.428 455 H HA 0.024 4.580 4.556 -0.000 0.000 0.296 455 H C 2.429 177.674 175.328 -0.137 0.000 1.062 455 H CA 1.356 57.367 56.048 -0.060 0.000 1.350 455 H CB -0.040 29.688 29.762 -0.057 0.000 1.403 455 H HN 0.490 nan 8.280 nan 0.000 0.533 456 Q N -0.282 119.433 119.800 -0.140 0.000 2.096 456 Q HA -0.018 4.322 4.340 -0.000 0.000 0.197 456 Q C -0.374 175.226 176.000 -0.666 0.000 0.964 456 Q CA 0.715 56.220 55.803 -0.497 0.000 0.838 456 Q CB 0.400 28.649 28.738 -0.814 0.000 0.906 456 Q HN 0.168 nan 8.270 nan 0.000 0.444 457 F N 1.650 121.604 119.950 0.006 0.000 2.453 457 F HA 0.425 4.952 4.527 -0.000 0.000 0.358 457 F C -2.048 173.753 175.800 0.002 0.000 1.129 457 F CA -2.311 55.691 58.000 0.004 0.000 1.200 457 F CB 0.840 39.837 39.000 -0.006 0.000 1.431 457 F HN 0.057 nan 8.300 nan 0.000 0.503 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.157 63.100 0.095 0.000 0.800 458 P CB 0.000 31.745 31.700 0.074 0.000 0.726