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 1o7a_1_A DATA FIRST_RESID 54 DATA SEQUENCE PALWPLPLSV KMTPNLLHLA PENFYISHSP NSTAGPSCTL LEEAFRRYHG DATA SEQUENCE YIFGXXXXXX XXXXXXXXTQ VQQLLVSITL QSECDAFPNI SSDESYTLLV DATA SEQUENCE KEPVAVLKAN RVWGALRGLE TFSQLVYQDS YGTFTINEST IIDSPRFSHR DATA SEQUENCE GILIDTSRHY LPVKIILKTL DAMAFNKFNV LHWHIVDDQS FPYQSITFPE DATA SEQUENCE LSNKGSYSLS HVYTPNDVRM VIEYARLRGI RVLPEFDTPG HTLSWGKGQK DATA SEQUENCE DLLTPCYSXX XKLDSFGPIN PTLNTTYSFL TTFFKEISEV FPDQFIHLGG DATA SEQUENCE DEVEFKCWES NPKIQDFMRQ KGFGTDFKKL ESFYIQKVLD IIATINKGSI DATA SEQUENCE VWQEVFDDKA KLAPGTIVEV WKDSAYPEEL SRVTASGFPV ILSAPWYLDL DATA SEQUENCE ISYGQDWRKY YKVEPLDFGG TQKQKQLFIG GEACLWGEYV DATNLTPRLW DATA SEQUENCE PRASAVGERL WSSKDVRDMD DAYDRLTRHR cRMVERGIAA QPLYAGYcNH DATA SEQUENCE E 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.252 177.300 -0.081 0.000 1.155 54 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 54 P CB 0.000 31.488 31.700 -0.353 0.000 0.726 55 A N 1.284 124.076 122.820 -0.048 0.000 2.273 55 A HA 0.647 4.967 4.320 0.000 0.000 0.315 55 A C -0.836 176.758 177.584 0.017 0.000 1.256 55 A CA -0.346 51.685 52.037 -0.011 0.000 0.851 55 A CB 0.523 19.518 19.000 -0.009 0.000 1.172 55 A HN 0.039 nan 8.150 nan 0.000 0.508 56 L N 3.092 124.326 121.223 0.018 0.000 2.289 56 L HA 0.579 4.919 4.340 0.000 0.000 0.285 56 L C -0.484 176.389 176.870 0.004 0.000 1.049 56 L CA -0.436 54.401 54.840 -0.006 0.000 0.804 56 L CB 0.904 42.948 42.059 -0.025 0.000 1.195 56 L HN 0.774 nan 8.230 nan 0.000 0.428 57 W N 6.281 127.398 121.300 -0.304 0.000 3.423 57 W HA 0.319 4.979 4.660 0.000 0.000 0.330 57 W C -2.873 173.374 176.519 -0.453 0.000 1.102 57 W CA -1.549 55.528 57.345 -0.446 0.000 1.261 57 W CB 2.359 31.292 29.460 -0.878 0.000 1.283 57 W HN 0.319 nan 8.180 nan 0.000 0.447 58 P HA 0.072 nan 4.420 nan 0.000 0.272 58 P C -0.291 176.741 177.300 -0.448 0.000 1.230 58 P CA -0.367 62.285 63.100 -0.747 0.000 0.788 58 P CB 0.829 32.205 31.700 -0.541 0.000 0.949 59 L N 4.698 125.687 121.223 -0.391 0.000 2.477 59 L HA 0.248 4.588 4.340 0.000 0.000 0.272 59 L C -2.264 174.601 176.870 -0.008 0.000 1.157 59 L CA -1.534 53.210 54.840 -0.160 0.000 0.889 59 L CB -0.532 41.451 42.059 -0.127 0.000 1.158 59 L HN 0.291 nan 8.230 nan 0.000 0.473 60 P HA -0.033 nan 4.420 nan 0.000 0.270 60 P C 0.511 177.877 177.300 0.109 0.000 1.223 60 P CA -0.361 62.832 63.100 0.156 0.000 0.785 60 P CB 0.536 32.309 31.700 0.121 0.000 0.923 61 L N 1.640 122.924 121.223 0.102 0.000 1.989 61 L HA -0.095 4.245 4.340 0.000 0.000 0.211 61 L C 0.715 177.580 176.870 -0.008 0.000 1.071 61 L CA 2.170 57.014 54.840 0.007 0.000 0.749 61 L CB -0.639 41.386 42.059 -0.057 0.000 0.890 61 L HN 0.376 nan 8.230 nan 0.000 0.431 62 S N -0.804 114.890 115.700 -0.011 0.000 2.707 62 S HA 0.615 5.085 4.470 0.000 0.000 0.303 62 S C -1.153 173.450 174.600 0.005 0.000 1.132 62 S CA -0.730 57.464 58.200 -0.010 0.000 1.046 62 S CB 0.984 64.170 63.200 -0.024 0.000 1.004 62 S HN -0.028 nan 8.310 nan 0.000 0.483 63 V N 5.909 125.831 119.914 0.013 0.000 2.487 63 V HA 0.617 4.737 4.120 0.000 0.000 0.298 63 V C -0.815 175.290 176.094 0.018 0.000 1.028 63 V CA -0.761 61.553 62.300 0.022 0.000 0.860 63 V CB 1.933 33.771 31.823 0.024 0.000 0.991 63 V HN 0.737 nan 8.190 nan 0.000 0.427 64 K N 5.685 126.099 120.400 0.023 0.000 2.575 64 K HA 0.569 4.889 4.320 0.000 0.000 0.236 64 K C -0.821 175.794 176.600 0.024 0.000 0.976 64 K CA -0.441 55.858 56.287 0.020 0.000 0.985 64 K CB 1.656 34.167 32.500 0.018 0.000 1.198 64 K HN 0.490 nan 8.250 nan 0.000 0.464 65 M N 1.418 121.030 119.600 0.021 0.000 2.409 65 M HA 0.337 4.818 4.480 0.000 0.000 0.329 65 M C 0.735 177.046 176.300 0.019 0.000 1.180 65 M CA -0.361 54.952 55.300 0.022 0.000 1.053 65 M CB 1.509 34.120 32.600 0.018 0.000 1.586 65 M HN 0.578 nan 8.290 nan 0.000 0.461 66 T N -1.655 112.911 114.554 0.020 0.000 2.906 66 T HA 0.589 4.939 4.350 0.000 0.000 0.295 66 T C -2.583 172.129 174.700 0.019 0.000 1.075 66 T CA -1.596 60.515 62.100 0.018 0.000 1.005 66 T CB 2.042 70.920 68.868 0.017 0.000 1.136 66 T HN 0.317 nan 8.240 nan 0.000 0.498 67 P HA 0.174 nan 4.420 nan 0.000 0.249 67 P C -0.355 176.957 177.300 0.020 0.000 1.241 67 P CA -0.096 63.017 63.100 0.022 0.000 0.781 67 P CB -0.095 31.617 31.700 0.020 0.000 1.088 68 N N 0.887 119.594 118.700 0.011 0.000 2.470 68 N HA 0.121 4.861 4.740 0.000 0.000 0.268 68 N C -0.174 175.321 175.510 -0.026 0.000 1.136 68 N CA 0.223 53.271 53.050 -0.003 0.000 0.961 68 N CB 0.602 39.088 38.487 -0.002 0.000 1.067 68 N HN 0.105 nan 8.380 nan 0.000 0.468 69 L N 2.770 123.959 121.223 -0.057 0.000 2.295 69 L HA 0.507 4.847 4.340 0.000 0.000 0.285 69 L C 0.056 176.734 176.870 -0.319 0.000 1.035 69 L CA -0.652 54.095 54.840 -0.156 0.000 0.806 69 L CB 0.908 42.895 42.059 -0.120 0.000 1.214 69 L HN 0.219 nan 8.230 nan 0.000 0.426 70 L N 2.627 123.620 121.223 -0.382 0.000 2.319 70 L HA 0.615 4.955 4.340 0.000 0.000 0.267 70 L C -0.613 175.903 176.870 -0.589 0.000 1.011 70 L CA -0.887 53.724 54.840 -0.381 0.000 0.818 70 L CB 1.898 43.874 42.059 -0.139 0.000 1.316 70 L HN 0.502 nan 8.230 nan 0.000 0.432 71 H N 1.701 120.765 119.070 -0.011 0.000 2.690 71 H HA 0.601 5.157 4.556 0.000 0.000 0.368 71 H C -1.173 174.170 175.328 0.025 0.000 1.150 71 H CA -0.691 55.351 56.048 -0.010 0.000 1.174 71 H CB 2.270 32.036 29.762 0.007 0.000 1.684 71 H HN 0.188 nan 8.280 nan 0.000 0.538 72 L N 1.120 122.439 121.223 0.161 0.000 2.334 72 L HA 0.609 4.949 4.340 0.000 0.000 0.276 72 L C 0.376 177.324 176.870 0.130 0.000 1.014 72 L CA -0.786 54.110 54.840 0.093 0.000 0.815 72 L CB 1.590 43.577 42.059 -0.120 0.000 1.268 72 L HN 0.688 nan 8.230 nan 0.000 0.428 73 A N 3.131 125.980 122.820 0.048 0.000 2.273 73 A HA 0.702 5.022 4.320 0.000 0.000 0.320 73 A C -1.927 175.448 177.584 -0.348 0.000 1.358 73 A CA -1.348 50.657 52.037 -0.054 0.000 0.910 73 A CB 0.513 19.516 19.000 0.005 0.000 1.159 73 A HN 0.628 nan 8.150 nan 0.000 0.526 74 P HA -0.222 nan 4.420 nan 0.000 0.217 74 P C 0.936 177.856 177.300 -0.633 0.000 1.162 74 P CA 1.405 63.722 63.100 -1.306 0.000 0.901 74 P CB 0.316 31.508 31.700 -0.846 0.000 0.793 75 E N -1.694 118.304 120.200 -0.337 0.000 2.511 75 E HA -0.018 4.332 4.350 0.000 0.000 0.196 75 E C 0.592 177.065 176.600 -0.212 0.000 1.066 75 E CA 0.455 56.724 56.400 -0.219 0.000 0.871 75 E CB -0.833 28.794 29.700 -0.121 0.000 0.863 75 E HN 0.404 nan 8.360 nan 0.000 0.520 76 N N -0.251 118.310 118.700 -0.232 0.000 2.622 76 N HA 0.032 4.772 4.740 0.000 0.000 0.293 76 N C -1.507 173.925 175.510 -0.130 0.000 1.788 76 N CA -0.094 52.860 53.050 -0.160 0.000 0.860 76 N CB 0.296 38.795 38.487 0.019 0.000 1.388 76 N HN -0.114 nan 8.380 nan 0.000 0.496 77 F N 1.844 121.474 119.950 -0.534 0.000 2.562 77 F HA 0.471 4.998 4.527 0.000 0.000 0.319 77 F C -1.861 173.701 175.800 -0.398 0.000 1.154 77 F CA -0.485 57.350 58.000 -0.274 0.000 0.931 77 F CB 0.786 39.712 39.000 -0.122 0.000 1.198 77 F HN -0.066 nan 8.300 nan 0.000 0.444 78 Y N 6.224 126.080 120.300 -0.740 0.000 2.393 78 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 78 Y C -0.233 175.195 175.900 -0.788 0.000 0.988 78 Y CA -1.193 56.578 58.100 -0.548 0.000 1.078 78 Y CB 1.682 39.944 38.460 -0.330 0.000 1.203 78 Y HN 0.373 nan 8.280 nan 0.000 0.453 79 I N 3.190 123.521 120.570 -0.398 0.000 2.312 79 I HA 0.415 4.585 4.170 0.000 0.000 0.290 79 I C -0.435 175.246 176.117 -0.727 0.000 1.008 79 I CA 0.011 60.929 61.300 -0.637 0.000 1.226 79 I CB 0.804 38.454 38.000 -0.584 0.000 1.371 79 I HN 0.598 nan 8.210 nan 0.000 0.468 80 S N 4.089 119.370 115.700 -0.698 0.000 2.704 80 S HA 0.515 4.985 4.470 0.000 0.000 0.296 80 S C -0.724 173.649 174.600 -0.379 0.000 1.138 80 S CA -0.837 57.094 58.200 -0.448 0.000 0.875 80 S CB 1.585 64.662 63.200 -0.205 0.000 1.151 80 S HN 0.455 nan 8.310 nan 0.000 0.500 81 H N 1.314 120.424 119.070 0.067 0.000 2.646 81 H HA 0.305 4.861 4.556 0.000 0.000 0.325 81 H C 0.484 175.811 175.328 -0.002 0.000 1.075 81 H CA 0.016 56.122 56.048 0.097 0.000 1.421 81 H CB 1.129 30.963 29.762 0.120 0.000 1.461 81 H HN 0.542 nan 8.280 nan 0.000 0.525 82 S N 3.631 119.390 115.700 0.098 0.000 2.572 82 S HA 0.026 4.497 4.470 0.000 0.000 0.279 82 S C -1.321 173.306 174.600 0.045 0.000 1.341 82 S CA -1.064 57.157 58.200 0.035 0.000 1.043 82 S CB 0.714 63.926 63.200 0.020 0.000 0.887 82 S HN 0.402 nan 8.310 nan 0.000 0.516 83 P HA 0.004 nan 4.420 nan 0.000 0.220 83 P C -0.405 176.899 177.300 0.005 0.000 1.148 83 P CA 0.880 63.984 63.100 0.007 0.000 0.803 83 P CB 0.034 31.730 31.700 -0.006 0.000 0.782 84 N N 0.082 118.787 118.700 0.008 0.000 2.645 84 N HA 0.272 5.012 4.740 0.000 0.000 0.233 84 N C -0.511 175.009 175.510 0.016 0.000 1.058 84 N CA 0.298 53.352 53.050 0.007 0.000 0.942 84 N CB 0.422 38.913 38.487 0.006 0.000 1.210 84 N HN -0.107 nan 8.380 nan 0.000 0.512 85 S N -0.489 115.217 115.700 0.011 0.000 2.552 85 S HA 0.252 4.722 4.470 0.000 0.000 0.272 85 S C 0.767 175.360 174.600 -0.012 0.000 1.150 85 S CA -0.608 57.601 58.200 0.015 0.000 0.849 85 S CB 0.572 63.803 63.200 0.052 0.000 1.113 85 S HN 0.459 nan 8.310 nan 0.000 0.458 86 T N 0.564 115.108 114.554 -0.016 0.000 3.088 86 T HA 0.487 4.837 4.350 0.000 0.000 0.259 86 T C 0.648 175.306 174.700 -0.071 0.000 1.122 86 T CA 0.561 62.639 62.100 -0.037 0.000 1.095 86 T CB -0.093 68.757 68.868 -0.030 0.000 0.930 86 T HN 0.903 nan 8.240 nan 0.000 0.508 87 A N 0.021 122.794 122.820 -0.080 0.000 2.337 87 A HA 0.883 5.203 4.320 0.000 0.000 0.331 87 A C 0.335 177.710 177.584 -0.348 0.000 1.137 87 A CA -0.370 51.567 52.037 -0.167 0.000 0.807 87 A CB 1.458 20.393 19.000 -0.109 0.000 1.250 87 A HN 0.566 nan 8.150 nan 0.000 0.468 88 G N -0.528 107.949 108.800 -0.538 0.000 2.921 88 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 88 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 88 G C -2.583 171.861 174.900 -0.760 0.000 1.370 88 G CA -0.981 43.683 45.100 -0.728 0.000 0.847 88 G HN 0.292 nan 8.290 nan 0.000 0.532 89 P HA -0.072 nan 4.420 nan 0.000 0.222 89 P C 1.868 179.107 177.300 -0.101 0.000 1.142 89 P CA 1.924 64.970 63.100 -0.090 0.000 0.788 89 P CB 0.215 31.909 31.700 -0.010 0.000 0.767 90 S N -2.641 112.973 115.700 -0.144 0.000 2.562 90 S HA -0.053 4.417 4.470 0.000 0.000 0.221 90 S C 1.055 175.581 174.600 -0.124 0.000 0.975 90 S CA -0.144 57.990 58.200 -0.110 0.000 0.918 90 S CB -1.337 61.802 63.200 -0.101 0.000 0.772 90 S HN 0.199 nan 8.310 nan 0.000 0.531 91 C N 3.785 122.985 119.300 -0.166 0.000 2.210 91 C HA 0.431 4.891 4.460 0.000 0.000 0.377 91 C C 1.916 176.813 174.990 -0.155 0.000 1.037 91 C CA -0.268 58.650 59.018 -0.166 0.000 1.405 91 C CB -1.985 25.637 27.740 -0.196 0.000 1.802 91 C HN 0.608 nan 8.230 nan 0.000 0.495 92 T N 3.926 118.401 114.554 -0.131 0.000 2.665 92 T HA -0.262 4.088 4.350 0.000 0.000 0.268 92 T C 1.776 176.385 174.700 -0.152 0.000 1.035 92 T CA 2.188 64.216 62.100 -0.121 0.000 1.151 92 T CB -0.292 68.520 68.868 -0.093 0.000 0.862 92 T HN 0.822 nan 8.240 nan 0.000 0.438 93 L N 0.366 121.490 121.223 -0.165 0.000 1.990 93 L HA -0.139 4.201 4.340 0.000 0.000 0.213 93 L C 2.340 179.075 176.870 -0.225 0.000 1.072 93 L CA 1.651 56.387 54.840 -0.173 0.000 0.755 93 L CB -0.336 41.605 42.059 -0.198 0.000 0.889 93 L HN 0.275 nan 8.230 nan 0.000 0.432 94 L N -0.655 120.382 121.223 -0.311 0.000 2.056 94 L HA -0.166 4.175 4.340 0.000 0.000 0.207 94 L C 2.756 179.076 176.870 -0.918 0.000 1.078 94 L CA 0.947 55.442 54.840 -0.575 0.000 0.749 94 L CB -0.681 41.059 42.059 -0.532 0.000 0.901 94 L HN 0.309 nan 8.230 nan 0.000 0.433 95 E N 0.121 119.984 120.200 -0.561 0.000 2.085 95 E HA -0.218 4.133 4.350 0.000 0.000 0.194 95 E C 2.093 178.571 176.600 -0.204 0.000 0.994 95 E CA 1.098 57.270 56.400 -0.379 0.000 0.801 95 E CB -0.072 29.547 29.700 -0.135 0.000 0.743 95 E HN 0.458 nan 8.360 nan 0.000 0.453 96 E N 0.330 120.432 120.200 -0.163 0.000 2.107 96 E HA -0.073 4.277 4.350 0.000 0.000 0.191 96 E C 1.987 178.572 176.600 -0.026 0.000 0.982 96 E CA 0.840 57.191 56.400 -0.081 0.000 0.809 96 E CB -0.167 29.480 29.700 -0.088 0.000 0.756 96 E HN 0.194 nan 8.360 nan 0.000 0.459 97 A N 0.818 123.624 122.820 -0.023 0.000 1.898 97 A HA -0.100 4.220 4.320 0.000 0.000 0.216 97 A C 2.149 179.957 177.584 0.374 0.000 1.181 97 A CA 0.845 52.993 52.037 0.185 0.000 0.620 97 A CB -0.932 18.181 19.000 0.189 0.000 0.819 97 A HN 0.209 nan 8.150 nan 0.000 0.442 98 F N -0.526 119.470 119.950 0.077 0.000 2.095 98 F HA -0.244 4.284 4.527 0.000 0.000 0.298 98 F C 2.703 178.571 175.800 0.112 0.000 1.104 98 F CA 1.490 59.530 58.000 0.067 0.000 1.232 98 F CB -0.182 38.793 39.000 -0.041 0.000 0.987 98 F HN 0.233 nan 8.300 nan 0.000 0.475 99 R N 0.940 121.584 120.500 0.240 0.000 2.075 99 R HA -0.168 4.172 4.340 0.000 0.000 0.232 99 R C 2.353 178.690 176.300 0.061 0.000 1.126 99 R CA 1.341 57.511 56.100 0.116 0.000 0.963 99 R CB -0.300 30.017 30.300 0.028 0.000 0.858 99 R HN 0.136 nan 8.270 nan 0.000 0.435 100 R N -0.735 119.767 120.500 0.003 0.000 2.073 100 R HA -0.178 4.162 4.340 0.000 0.000 0.234 100 R C 1.775 177.867 176.300 -0.345 0.000 1.134 100 R CA 1.962 57.923 56.100 -0.233 0.000 0.952 100 R CB -0.383 29.789 30.300 -0.214 0.000 0.850 100 R HN 0.317 nan 8.270 nan 0.000 0.433 101 Y N -0.764 119.587 120.300 0.086 0.000 2.439 101 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 101 Y C 2.448 178.447 175.900 0.165 0.000 1.130 101 Y CA 1.392 59.610 58.100 0.196 0.000 1.254 101 Y CB -0.156 38.452 38.460 0.247 0.000 1.000 101 Y HN 0.307 nan 8.280 nan 0.000 0.554 102 H N -0.458 118.741 119.070 0.216 0.000 2.389 102 H HA -0.091 4.466 4.556 0.000 0.000 0.299 102 H C 2.226 177.664 175.328 0.183 0.000 1.081 102 H CA 1.506 57.712 56.048 0.263 0.000 1.345 102 H CB -0.285 29.613 29.762 0.227 0.000 1.393 102 H HN 0.428 nan 8.280 nan 0.000 0.520 103 G N -1.021 107.891 108.800 0.187 0.000 2.421 103 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 103 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 103 G C 1.488 176.383 174.900 -0.009 0.000 1.143 103 G CA 0.315 45.450 45.100 0.058 0.000 0.784 103 G HN 0.459 nan 8.290 nan 0.000 0.541 104 Y N 0.171 120.455 120.300 -0.027 0.000 2.314 104 Y HA 0.071 4.621 4.550 0.000 0.000 0.293 104 Y C 2.660 178.477 175.900 -0.137 0.000 1.129 104 Y CA 0.127 58.164 58.100 -0.105 0.000 1.201 104 Y CB 0.046 38.399 38.460 -0.178 0.000 0.999 104 Y HN 0.128 nan 8.280 nan 0.000 0.541 105 I N -1.292 119.235 120.570 -0.072 0.000 2.233 105 I HA -0.258 3.912 4.170 0.000 0.000 0.243 105 I C 0.895 176.615 176.117 -0.661 0.000 1.093 105 I CA 1.503 62.525 61.300 -0.463 0.000 1.380 105 I CB -0.165 37.337 38.000 -0.829 0.000 1.067 105 I HN 0.104 nan 8.210 nan 0.000 0.413 106 F N 0.567 120.374 119.950 -0.238 0.000 2.653 106 F HA 0.456 4.983 4.527 0.000 0.000 0.304 106 F C 1.136 176.921 175.800 -0.026 0.000 1.092 106 F CA 0.134 57.930 58.000 -0.339 0.000 1.279 106 F CB 0.011 38.657 39.000 -0.591 0.000 1.044 106 F HN 0.101 nan 8.300 nan 0.000 0.564 123 Q N 1.226 121.079 119.800 0.089 0.000 2.325 123 Q HA 0.662 5.002 4.340 0.000 0.000 0.262 123 Q C -1.014 175.058 176.000 0.120 0.000 0.968 123 Q CA -0.716 55.155 55.803 0.113 0.000 0.877 123 Q CB 1.709 30.523 28.738 0.125 0.000 1.253 123 Q HN 0.598 nan 8.270 nan 0.000 0.448 124 V N 6.305 126.307 119.914 0.146 0.000 2.353 124 V HA 0.079 4.199 4.120 0.000 0.000 0.264 124 V C 0.596 176.898 176.094 0.346 0.000 1.049 124 V CA 0.177 62.604 62.300 0.211 0.000 0.896 124 V CB 0.977 32.934 31.823 0.223 0.000 1.025 124 V HN 0.997 nan 8.190 nan 0.000 0.475 125 Q N 4.314 124.273 119.800 0.266 0.000 2.425 125 Q HA 0.235 4.575 4.340 0.000 0.000 0.204 125 Q C 0.516 176.606 176.000 0.149 0.000 0.933 125 Q CA 0.144 56.109 55.803 0.270 0.000 0.939 125 Q CB 0.512 29.348 28.738 0.163 0.000 1.044 125 Q HN 0.816 nan 8.270 nan 0.000 0.513 126 Q N 0.212 120.042 119.800 0.051 0.000 2.647 126 Q HA 0.429 4.769 4.340 0.000 0.000 0.283 126 Q C -2.329 173.527 176.000 -0.241 0.000 0.943 126 Q CA -0.851 54.755 55.803 -0.330 0.000 0.813 126 Q CB 1.813 30.448 28.738 -0.171 0.000 1.477 126 Q HN 0.209 nan 8.270 nan 0.000 0.393 127 L N 3.527 124.466 121.223 -0.474 0.000 2.316 127 L HA 0.532 4.872 4.340 0.000 0.000 0.280 127 L C -1.831 174.805 176.870 -0.390 0.000 1.006 127 L CA -0.247 54.369 54.840 -0.374 0.000 0.836 127 L CB 1.330 43.059 42.059 -0.550 0.000 1.221 127 L HN 0.680 nan 8.230 nan 0.000 0.418 128 L N 5.724 126.793 121.223 -0.256 0.000 2.292 128 L HA 0.545 4.885 4.340 0.000 0.000 0.284 128 L C -0.592 176.161 176.870 -0.196 0.000 1.065 128 L CA -0.801 53.911 54.840 -0.213 0.000 0.806 128 L CB 1.712 43.702 42.059 -0.115 0.000 1.175 128 L HN 0.337 nan 8.230 nan 0.000 0.431 129 V N 2.422 122.223 119.914 -0.188 0.000 2.384 129 V HA 0.326 4.446 4.120 0.000 0.000 0.287 129 V C 0.016 176.138 176.094 0.047 0.000 1.020 129 V CA -0.357 61.896 62.300 -0.078 0.000 0.850 129 V CB 1.608 33.406 31.823 -0.042 0.000 0.987 129 V HN 0.769 nan 8.190 nan 0.000 0.436 130 S N 5.994 121.721 115.700 0.044 0.000 2.596 130 S HA 0.635 5.105 4.470 0.000 0.000 0.318 130 S C -0.763 173.872 174.600 0.057 0.000 1.097 130 S CA -0.633 57.601 58.200 0.057 0.000 1.080 130 S CB 0.456 63.676 63.200 0.033 0.000 0.991 130 S HN 0.462 nan 8.310 nan 0.000 0.471 131 I N 5.329 125.932 120.570 0.055 0.000 2.315 131 I HA 0.254 4.424 4.170 0.000 0.000 0.291 131 I C 1.502 177.632 176.117 0.022 0.000 1.006 131 I CA -0.139 61.179 61.300 0.030 0.000 1.265 131 I CB 0.620 38.621 38.000 0.001 0.000 1.387 131 I HN 0.624 nan 8.210 nan 0.000 0.475 132 T N 5.791 120.362 114.554 0.027 0.000 2.770 132 T HA 0.166 4.516 4.350 0.000 0.000 0.258 132 T C 1.179 175.890 174.700 0.018 0.000 1.039 132 T CA 0.783 62.898 62.100 0.024 0.000 1.143 132 T CB 0.111 68.997 68.868 0.031 0.000 0.866 132 T HN 0.320 nan 8.240 nan 0.000 0.428 133 L N 0.689 121.925 121.223 0.022 0.000 2.544 133 L HA 0.377 4.717 4.340 0.000 0.000 0.256 133 L C 0.450 177.326 176.870 0.009 0.000 1.097 133 L CA -1.127 53.726 54.840 0.021 0.000 0.812 133 L CB 0.153 42.235 42.059 0.037 0.000 1.440 133 L HN 0.081 nan 8.230 nan 0.000 0.496 134 Q N 0.375 120.182 119.800 0.013 0.000 2.308 134 Q HA -0.070 4.270 4.340 0.000 0.000 0.313 134 Q C 1.205 177.198 176.000 -0.011 0.000 1.075 134 Q CA 0.383 56.187 55.803 0.002 0.000 0.995 134 Q CB 0.611 29.359 28.738 0.018 0.000 1.107 134 Q HN 0.736 nan 8.270 nan 0.000 0.380 135 S N 2.759 118.430 115.700 -0.048 0.000 2.382 135 S HA -0.206 4.264 4.470 0.000 0.000 0.228 135 S C 0.358 174.861 174.600 -0.161 0.000 1.027 135 S CA 1.103 59.239 58.200 -0.106 0.000 0.991 135 S CB -0.003 63.119 63.200 -0.131 0.000 0.823 135 S HN 0.848 nan 8.310 nan 0.000 0.469 136 E N -0.603 119.547 120.200 -0.085 0.000 3.070 136 E HA -0.228 4.123 4.350 0.000 0.000 0.285 136 E C 1.257 177.753 176.600 -0.173 0.000 0.972 136 E CA 0.532 56.919 56.400 -0.022 0.000 0.915 136 E CB -2.812 26.992 29.700 0.173 0.000 1.466 136 E HN 0.911 nan 8.360 nan 0.000 0.432 137 C N -0.854 118.309 119.300 -0.229 0.000 2.411 137 C HA -0.124 4.336 4.460 0.000 0.000 0.279 137 C C 1.610 176.480 174.990 -0.200 0.000 1.288 137 C CA 1.194 60.043 59.018 -0.282 0.000 1.764 137 C CB -0.140 27.467 27.740 -0.221 0.000 1.974 137 C HN 0.288 nan 8.230 nan 0.000 0.498 138 D N 1.320 121.648 120.400 -0.121 0.000 2.349 138 D HA 0.370 5.010 4.640 0.000 0.000 0.214 138 D C 1.108 177.346 176.300 -0.103 0.000 1.063 138 D CA 0.793 54.727 54.000 -0.111 0.000 0.847 138 D CB 0.418 41.175 40.800 -0.072 0.000 0.933 138 D HN 0.733 nan 8.370 nan 0.000 0.513 139 A N 0.043 122.869 122.820 0.011 0.000 2.242 139 A HA 0.569 4.889 4.320 0.000 0.000 0.304 139 A C -0.461 177.178 177.584 0.093 0.000 1.100 139 A CA -0.379 51.727 52.037 0.115 0.000 0.860 139 A CB 0.485 19.647 19.000 0.270 0.000 1.168 139 A HN -0.035 nan 8.150 nan 0.000 0.503 140 F N 1.026 121.117 119.950 0.234 0.000 2.421 140 F HA 0.420 4.947 4.527 0.000 0.000 0.337 140 F C -1.485 174.281 175.800 -0.057 0.000 1.105 140 F CA -1.839 56.245 58.000 0.141 0.000 1.049 140 F CB 1.333 40.382 39.000 0.082 0.000 1.139 140 F HN 0.367 nan 8.300 nan 0.000 0.479 141 P HA -0.009 nan 4.420 nan 0.000 0.269 141 P C -1.200 175.926 177.300 -0.290 0.000 1.217 141 P CA -0.109 62.507 63.100 -0.808 0.000 0.783 141 P CB 0.984 32.112 31.700 -0.953 0.000 0.898 142 N N 1.008 119.532 118.700 -0.292 0.000 2.525 142 N HA 0.102 4.843 4.740 0.000 0.000 0.270 142 N C 0.604 176.085 175.510 -0.048 0.000 1.321 142 N CA -0.630 52.377 53.050 -0.071 0.000 0.797 142 N CB 1.729 40.216 38.487 0.001 0.000 1.529 142 N HN 0.096 nan 8.380 nan 0.000 0.491 143 I N 1.856 122.461 120.570 0.059 0.000 2.530 143 I HA -0.139 4.031 4.170 0.000 0.000 0.257 143 I C 1.403 177.552 176.117 0.054 0.000 1.179 143 I CA 1.633 62.971 61.300 0.062 0.000 1.440 143 I CB -0.175 37.895 38.000 0.117 0.000 1.087 143 I HN 0.541 nan 8.210 nan 0.000 0.440 144 S N -0.448 115.286 115.700 0.056 0.000 2.575 144 S HA 0.197 4.667 4.470 0.000 0.000 0.215 144 S C 0.916 175.542 174.600 0.045 0.000 0.966 144 S CA -0.129 58.105 58.200 0.058 0.000 0.911 144 S CB -0.196 63.048 63.200 0.073 0.000 0.780 144 S HN 0.393 nan 8.310 nan 0.000 0.514 145 S N 3.072 118.765 115.700 -0.012 0.000 2.549 145 S HA 0.029 4.499 4.470 0.000 0.000 0.286 145 S C -0.083 174.574 174.600 0.095 0.000 1.314 145 S CA -0.205 57.986 58.200 -0.014 0.000 1.062 145 S CB 0.317 63.278 63.200 -0.397 0.000 0.865 145 S HN 0.306 nan 8.310 nan 0.000 0.498 146 D N 2.007 122.535 120.400 0.213 0.000 2.325 146 D HA 0.109 4.749 4.640 0.000 0.000 0.251 146 D C 0.243 176.715 176.300 0.286 0.000 1.196 146 D CA -0.165 53.953 54.000 0.197 0.000 0.866 146 D CB 0.537 41.443 40.800 0.176 0.000 1.101 146 D HN 0.566 nan 8.370 nan 0.000 0.476 147 E N 1.297 121.639 120.200 0.237 0.000 2.499 147 E HA 0.077 4.427 4.350 0.000 0.000 0.199 147 E C 0.326 177.143 176.600 0.363 0.000 1.016 147 E CA -0.316 56.292 56.400 0.347 0.000 0.933 147 E CB 0.426 30.347 29.700 0.368 0.000 1.050 147 E HN 0.427 nan 8.360 nan 0.000 0.462 148 S N 0.758 116.589 115.700 0.217 0.000 2.603 148 S HA 0.391 4.861 4.470 0.000 0.000 0.268 148 S C -0.302 174.441 174.600 0.238 0.000 1.317 148 S CA -0.597 57.686 58.200 0.138 0.000 1.012 148 S CB 0.401 63.611 63.200 0.018 0.000 0.926 148 S HN 0.299 nan 8.310 nan 0.000 0.539 149 Y N -2.369 118.006 120.300 0.126 0.000 2.713 149 Y HA 0.716 5.266 4.550 0.000 0.000 0.335 149 Y C -1.148 174.804 175.900 0.085 0.000 1.222 149 Y CA -1.112 57.050 58.100 0.103 0.000 1.061 149 Y CB 0.838 39.367 38.460 0.115 0.000 1.314 149 Y HN 0.615 nan 8.280 nan 0.000 0.453 150 T N 3.300 117.952 114.554 0.165 0.000 2.881 150 T HA 0.554 4.904 4.350 0.000 0.000 0.290 150 T C -1.502 173.338 174.700 0.234 0.000 1.000 150 T CA -0.573 61.584 62.100 0.095 0.000 0.978 150 T CB 1.182 70.082 68.868 0.052 0.000 0.997 150 T HN 0.712 nan 8.240 nan 0.000 0.443 151 L N 4.032 125.389 121.223 0.223 0.000 2.349 151 L HA 0.586 4.926 4.340 0.000 0.000 0.278 151 L C -1.326 175.631 176.870 0.146 0.000 0.996 151 L CA -1.045 53.926 54.840 0.220 0.000 0.825 151 L CB 1.521 43.763 42.059 0.304 0.000 1.243 151 L HN 0.430 nan 8.230 nan 0.000 0.412 152 L N 6.354 127.646 121.223 0.115 0.000 2.313 152 L HA 0.389 4.729 4.340 0.000 0.000 0.273 152 L C -0.746 176.189 176.870 0.109 0.000 1.028 152 L CA -0.250 54.644 54.840 0.091 0.000 0.871 152 L CB 1.451 43.547 42.059 0.062 0.000 1.242 152 L HN 0.221 nan 8.230 nan 0.000 0.434 153 V N 5.971 125.962 119.914 0.128 0.000 2.353 153 V HA 0.501 4.621 4.120 0.000 0.000 0.264 153 V C -0.079 176.074 176.094 0.098 0.000 1.049 153 V CA -0.261 62.131 62.300 0.153 0.000 0.896 153 V CB 0.207 32.125 31.823 0.159 0.000 1.025 153 V HN 0.856 nan 8.190 nan 0.000 0.475 154 K N 3.528 123.985 120.400 0.095 0.000 2.548 154 K HA 0.791 5.112 4.320 0.000 0.000 0.282 154 K C -1.090 175.552 176.600 0.071 0.000 1.006 154 K CA -1.203 55.123 56.287 0.065 0.000 0.892 154 K CB 1.608 34.138 32.500 0.050 0.000 1.499 154 K HN 0.466 nan 8.250 nan 0.000 0.433 155 E N -0.060 120.171 120.200 0.053 0.000 2.212 155 E HA 0.410 4.760 4.350 0.000 0.000 0.270 155 E C -1.904 174.723 176.600 0.046 0.000 0.956 155 E CA -1.767 54.668 56.400 0.058 0.000 0.825 155 E CB 0.983 30.710 29.700 0.046 0.000 1.167 155 E HN 0.470 nan 8.360 nan 0.000 0.400 156 P HA 0.093 nan 4.420 nan 0.000 0.240 156 P C -0.522 176.820 177.300 0.070 0.000 1.190 156 P CA 0.115 63.251 63.100 0.060 0.000 0.781 156 P CB 0.427 32.154 31.700 0.045 0.000 0.931 157 V N 0.808 120.754 119.914 0.052 0.000 2.525 157 V HA 0.571 4.692 4.120 0.000 0.000 0.299 157 V C 0.218 176.338 176.094 0.042 0.000 1.034 157 V CA -1.154 61.168 62.300 0.037 0.000 0.863 157 V CB 1.444 33.266 31.823 -0.002 0.000 0.999 157 V HN 0.139 nan 8.190 nan 0.000 0.423 158 A N 4.715 127.571 122.820 0.061 0.000 2.304 158 A HA 0.829 5.149 4.320 0.000 0.000 0.271 158 A C -0.475 177.095 177.584 -0.023 0.000 1.091 158 A CA -0.348 51.725 52.037 0.061 0.000 0.812 158 A CB 1.025 20.106 19.000 0.135 0.000 1.056 158 A HN 0.761 nan 8.150 nan 0.000 0.489 159 V N 1.881 121.789 119.914 -0.010 0.000 2.638 159 V HA 0.437 4.557 4.120 0.000 0.000 0.306 159 V C -1.084 174.999 176.094 -0.018 0.000 1.052 159 V CA -0.457 61.824 62.300 -0.033 0.000 0.885 159 V CB 1.493 33.315 31.823 -0.002 0.000 0.999 159 V HN 0.829 nan 8.190 nan 0.000 0.424 160 L N 5.121 126.313 121.223 -0.052 0.000 2.319 160 L HA 0.681 5.021 4.340 0.000 0.000 0.281 160 L C -0.525 176.364 176.870 0.031 0.000 1.005 160 L CA -0.099 54.736 54.840 -0.008 0.000 0.828 160 L CB 1.197 43.199 42.059 -0.096 0.000 1.227 160 L HN 0.704 nan 8.230 nan 0.000 0.415 161 K N 4.339 124.791 120.400 0.086 0.000 2.324 161 K HA 0.944 5.264 4.320 0.000 0.000 0.253 161 K C -1.650 175.025 176.600 0.126 0.000 0.932 161 K CA -0.486 55.851 56.287 0.082 0.000 0.799 161 K CB 1.806 34.343 32.500 0.063 0.000 1.154 161 K HN 0.823 nan 8.250 nan 0.000 0.425 162 A N 2.839 125.723 122.820 0.106 0.000 2.589 162 A HA 0.295 4.615 4.320 0.000 0.000 0.296 162 A C -0.365 177.271 177.584 0.087 0.000 1.062 162 A CA -0.816 51.299 52.037 0.130 0.000 0.686 162 A CB 1.344 20.447 19.000 0.171 0.000 1.282 162 A HN 0.841 nan 8.150 nan 0.000 0.404 163 N N 0.397 119.152 118.700 0.093 0.000 2.166 163 N HA -0.061 4.679 4.740 0.000 0.000 0.186 163 N C 0.378 175.924 175.510 0.059 0.000 1.019 163 N CA 1.245 54.340 53.050 0.073 0.000 0.856 163 N CB -0.096 38.441 38.487 0.084 0.000 0.993 163 N HN 0.596 nan 8.380 nan 0.000 0.426 164 R N -0.828 119.712 120.500 0.067 0.000 2.905 164 R HA 0.261 4.601 4.340 0.000 0.000 0.260 164 R C 1.364 177.572 176.300 -0.153 0.000 1.086 164 R CA -0.514 55.570 56.100 -0.026 0.000 0.978 164 R CB 0.258 30.616 30.300 0.097 0.000 1.215 164 R HN -0.108 nan 8.270 nan 0.000 0.480 165 V N -2.056 117.588 119.914 -0.450 0.000 2.626 165 V HA -0.125 3.995 4.120 0.000 0.000 0.252 165 V C 1.451 177.310 176.094 -0.392 0.000 1.067 165 V CA 1.129 63.144 62.300 -0.476 0.000 1.081 165 V CB -0.724 30.683 31.823 -0.693 0.000 0.686 165 V HN 0.701 nan 8.190 nan 0.000 0.468 166 W N 1.782 123.127 121.300 0.076 0.000 2.358 166 W HA 0.129 4.789 4.660 0.000 0.000 0.303 166 W C 2.722 179.320 176.519 0.131 0.000 1.208 166 W CA 0.980 58.385 57.345 0.099 0.000 1.274 166 W CB -1.095 28.432 29.460 0.113 0.000 1.138 166 W HN 0.304 nan 8.180 nan 0.000 0.515 167 G N 0.412 109.402 108.800 0.317 0.000 2.422 167 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 167 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 167 G C 1.662 176.665 174.900 0.173 0.000 1.140 167 G CA 1.164 46.462 45.100 0.330 0.000 0.775 167 G HN 0.314 nan 8.290 nan 0.000 0.545 168 A N 0.662 123.530 122.820 0.078 0.000 1.902 168 A HA 0.105 4.425 4.320 0.000 0.000 0.217 168 A C 2.409 179.954 177.584 -0.066 0.000 1.181 168 A CA 1.099 53.135 52.037 -0.001 0.000 0.623 168 A CB -0.381 18.629 19.000 0.018 0.000 0.818 168 A HN 0.349 nan 8.150 nan 0.000 0.443 169 L N -0.840 120.381 121.223 -0.003 0.000 2.012 169 L HA -0.235 4.105 4.340 0.000 0.000 0.210 169 L C 2.914 179.725 176.870 -0.099 0.000 1.073 169 L CA 1.404 56.249 54.840 0.008 0.000 0.748 169 L CB -0.554 41.587 42.059 0.136 0.000 0.891 169 L HN 0.332 nan 8.230 nan 0.000 0.431 170 R N 0.119 120.574 120.500 -0.076 0.000 2.081 170 R HA -0.106 4.234 4.340 0.000 0.000 0.235 170 R C 2.255 178.195 176.300 -0.599 0.000 1.131 170 R CA 1.477 57.452 56.100 -0.209 0.000 0.960 170 R CB -1.444 28.880 30.300 0.039 0.000 0.856 170 R HN 0.433 nan 8.270 nan 0.000 0.436 171 G N 1.115 109.341 108.800 -0.957 0.000 2.432 171 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 171 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 171 G C 1.629 176.236 174.900 -0.489 0.000 1.135 171 G CA 0.269 44.684 45.100 -1.141 0.000 0.767 171 G HN 0.187 nan 8.290 nan 0.000 0.550 172 L N -0.066 120.892 121.223 -0.443 0.000 2.093 172 L HA -0.013 4.327 4.340 0.000 0.000 0.208 172 L C 2.764 179.234 176.870 -0.668 0.000 1.085 172 L CA 1.343 55.879 54.840 -0.507 0.000 0.755 172 L CB -0.207 41.478 42.059 -0.624 0.000 0.904 172 L HN 0.248 nan 8.230 nan 0.000 0.435 173 E N 0.042 119.865 120.200 -0.628 0.000 2.072 173 E HA -0.171 4.179 4.350 0.000 0.000 0.191 173 E C 2.000 178.521 176.600 -0.132 0.000 0.985 173 E CA 1.945 58.174 56.400 -0.284 0.000 0.801 173 E CB -0.177 29.493 29.700 -0.050 0.000 0.750 173 E HN 0.236 nan 8.360 nan 0.000 0.452 174 T N 0.341 114.792 114.554 -0.172 0.000 2.746 174 T HA -0.145 4.205 4.350 0.000 0.000 0.267 174 T C 1.467 176.161 174.700 -0.009 0.000 1.039 174 T CA 1.343 63.400 62.100 -0.071 0.000 1.142 174 T CB -0.597 68.262 68.868 -0.016 0.000 0.866 174 T HN 0.271 nan 8.240 nan 0.000 0.444 175 F N 2.575 122.437 119.950 -0.146 0.000 2.126 175 F HA -0.183 4.344 4.527 0.000 0.000 0.299 175 F C 2.624 178.372 175.800 -0.087 0.000 1.096 175 F CA 1.624 59.566 58.000 -0.096 0.000 1.255 175 F CB -0.480 38.455 39.000 -0.107 0.000 0.997 175 F HN 0.219 nan 8.300 nan 0.000 0.479 176 S N -0.448 115.251 115.700 -0.002 0.000 2.402 176 S HA -0.227 4.243 4.470 0.000 0.000 0.229 176 S C 1.770 176.291 174.600 -0.131 0.000 1.021 176 S CA 1.164 59.332 58.200 -0.053 0.000 0.974 176 S CB -0.790 62.521 63.200 0.185 0.000 0.800 176 S HN 0.655 nan 8.310 nan 0.000 0.484 177 Q N -0.128 119.616 119.800 -0.094 0.000 2.369 177 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 177 Q C 1.469 177.418 176.000 -0.086 0.000 0.963 177 Q CA 0.474 56.232 55.803 -0.074 0.000 0.894 177 Q CB -0.188 28.528 28.738 -0.036 0.000 0.965 177 Q HN 0.394 nan 8.270 nan 0.000 0.475 178 L N -0.388 120.735 121.223 -0.166 0.000 2.209 178 L HA 0.034 4.374 4.340 0.000 0.000 0.207 178 L C 0.661 177.445 176.870 -0.143 0.000 1.094 178 L CA 0.757 55.505 54.840 -0.154 0.000 0.790 178 L CB 0.033 41.943 42.059 -0.248 0.000 0.932 178 L HN -0.086 nan 8.230 nan 0.000 0.447 179 V N 0.410 120.134 119.914 -0.316 0.000 2.686 179 V HA 0.169 4.289 4.120 0.000 0.000 0.295 179 V C -0.182 175.879 176.094 -0.055 0.000 1.055 179 V CA -0.341 61.774 62.300 -0.308 0.000 1.050 179 V CB 0.307 31.845 31.823 -0.475 0.000 0.984 179 V HN 0.369 nan 8.190 nan 0.000 0.482 180 Y N 1.502 121.730 120.300 -0.119 0.000 2.670 180 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 180 Y C -0.829 175.011 175.900 -0.102 0.000 1.185 180 Y CA -1.445 56.599 58.100 -0.094 0.000 1.053 180 Y CB 1.489 39.893 38.460 -0.094 0.000 1.298 180 Y HN 0.453 nan 8.280 nan 0.000 0.459 181 Q N 2.314 122.126 119.800 0.020 0.000 2.307 181 Q HA 0.268 4.608 4.340 0.000 0.000 0.262 181 Q C -0.971 175.059 176.000 0.049 0.000 0.961 181 Q CA -1.043 54.653 55.803 -0.179 0.000 0.882 181 Q CB 1.762 30.291 28.738 -0.350 0.000 1.264 181 Q HN 0.770 nan 8.270 nan 0.000 0.446 182 D N 0.291 120.708 120.400 0.028 0.000 2.398 182 D HA 0.018 4.658 4.640 0.000 0.000 0.264 182 D C 0.492 176.800 176.300 0.014 0.000 1.263 182 D CA -0.339 53.739 54.000 0.130 0.000 1.037 182 D CB 0.337 41.240 40.800 0.172 0.000 1.101 182 D HN 0.285 nan 8.370 nan 0.000 0.551 183 S N -1.618 114.082 115.700 0.000 0.000 2.420 183 S HA -0.177 4.293 4.470 0.000 0.000 0.237 183 S C 0.988 175.331 174.600 -0.429 0.000 1.023 183 S CA 0.969 59.041 58.200 -0.214 0.000 0.991 183 S CB -0.583 62.450 63.200 -0.278 0.000 0.792 183 S HN 0.469 nan 8.310 nan 0.000 0.488 184 Y N 0.261 120.522 120.300 -0.065 0.000 2.524 184 Y HA 0.396 4.946 4.550 0.000 0.000 0.266 184 Y C 1.668 177.499 175.900 -0.115 0.000 1.180 184 Y CA -0.182 57.870 58.100 -0.079 0.000 1.244 184 Y CB -0.048 38.369 38.460 -0.073 0.000 1.125 184 Y HN 0.252 nan 8.280 nan 0.000 0.524 185 G N -0.017 108.735 108.800 -0.080 0.000 2.179 185 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 185 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 185 G C 0.261 174.972 174.900 -0.316 0.000 0.977 185 G CA 0.328 45.309 45.100 -0.199 0.000 0.641 185 G HN 0.270 nan 8.290 nan 0.000 0.533 186 T N 1.500 115.945 114.554 -0.182 0.000 2.853 186 T HA 0.415 4.765 4.350 0.000 0.000 0.298 186 T C 0.402 174.954 174.700 -0.246 0.000 0.978 186 T CA 0.060 62.050 62.100 -0.183 0.000 1.152 186 T CB 0.391 69.159 68.868 -0.167 0.000 0.914 186 T HN 0.204 nan 8.240 nan 0.000 0.539 187 F N 3.020 122.959 119.950 -0.018 0.000 2.541 187 F HA 0.257 4.784 4.527 0.000 0.000 0.378 187 F C 1.412 177.156 175.800 -0.093 0.000 1.068 187 F CA 0.008 57.967 58.000 -0.068 0.000 1.199 187 F CB 0.294 39.315 39.000 0.035 0.000 1.091 187 F HN 0.456 nan 8.300 nan 0.000 0.555 188 T N 5.100 119.520 114.554 -0.224 0.000 2.906 188 T HA 0.717 5.067 4.350 0.000 0.000 0.295 188 T C -1.144 173.155 174.700 -0.668 0.000 1.075 188 T CA -0.706 61.149 62.100 -0.408 0.000 1.005 188 T CB 2.283 70.817 68.868 -0.557 0.000 1.136 188 T HN 0.501 nan 8.240 nan 0.000 0.498 189 I N 1.392 121.684 120.570 -0.462 0.000 2.775 189 I HA 0.431 4.601 4.170 0.000 0.000 0.295 189 I C -1.619 174.407 176.117 -0.151 0.000 1.287 189 I CA -0.820 60.297 61.300 -0.304 0.000 1.029 189 I CB 2.180 40.001 38.000 -0.299 0.000 1.282 189 I HN 0.501 nan 8.210 nan 0.000 0.426 190 N N 4.624 123.312 118.700 -0.021 0.000 2.524 190 N HA 0.219 4.959 4.740 0.000 0.000 0.283 190 N C -0.848 174.661 175.510 -0.001 0.000 1.142 190 N CA -0.323 52.733 53.050 0.009 0.000 0.984 190 N CB 0.852 39.376 38.487 0.061 0.000 1.155 190 N HN 0.519 nan 8.380 nan 0.000 0.467 191 E N 0.529 120.730 120.200 0.001 0.000 2.384 191 E HA 0.260 4.610 4.350 0.000 0.000 0.266 191 E C -0.783 175.835 176.600 0.029 0.000 1.012 191 E CA 0.028 56.439 56.400 0.017 0.000 0.901 191 E CB 0.309 30.017 29.700 0.013 0.000 0.967 191 E HN 0.699 nan 8.360 nan 0.000 0.435 192 S N 2.099 117.825 115.700 0.044 0.000 2.627 192 S HA 0.388 4.858 4.470 0.000 0.000 0.268 192 S C -1.038 173.597 174.600 0.060 0.000 1.130 192 S CA -1.066 57.161 58.200 0.046 0.000 0.819 192 S CB 1.896 65.124 63.200 0.045 0.000 1.100 192 S HN 0.337 nan 8.310 nan 0.000 0.465 193 T N 1.886 116.472 114.554 0.053 0.000 2.881 193 T HA 0.619 4.969 4.350 0.000 0.000 0.291 193 T C -1.137 173.595 174.700 0.054 0.000 0.990 193 T CA -0.514 61.620 62.100 0.056 0.000 0.976 193 T CB 0.781 69.672 68.868 0.038 0.000 0.970 193 T HN 0.593 nan 8.240 nan 0.000 0.438 194 I N 4.123 124.738 120.570 0.074 0.000 2.465 194 I HA 0.542 4.712 4.170 0.000 0.000 0.291 194 I C -0.388 175.726 176.117 -0.005 0.000 1.014 194 I CA -1.002 60.334 61.300 0.061 0.000 1.093 194 I CB 1.843 39.928 38.000 0.143 0.000 1.267 194 I HN 0.629 nan 8.210 nan 0.000 0.431 195 I N 4.840 125.373 120.570 -0.063 0.000 2.447 195 I HA 0.383 4.553 4.170 0.000 0.000 0.287 195 I C -0.936 175.059 176.117 -0.203 0.000 1.023 195 I CA -0.322 60.893 61.300 -0.142 0.000 1.083 195 I CB 2.136 40.088 38.000 -0.080 0.000 1.245 195 I HN 0.427 nan 8.210 nan 0.000 0.434 196 D N 3.998 124.149 120.400 -0.416 0.000 2.661 196 D HA 0.748 5.388 4.640 0.000 0.000 0.228 196 D C -1.319 174.831 176.300 -0.250 0.000 1.183 196 D CA -0.094 53.727 54.000 -0.297 0.000 0.844 196 D CB 2.399 43.033 40.800 -0.276 0.000 1.555 196 D HN 0.551 nan 8.370 nan 0.000 0.453 197 S N 1.046 116.643 115.700 -0.172 0.000 2.558 197 S HA 0.591 5.061 4.470 0.000 0.000 0.277 197 S C -3.098 170.974 174.600 -0.879 0.000 1.143 197 S CA -1.169 56.819 58.200 -0.353 0.000 0.865 197 S CB 2.005 65.060 63.200 -0.241 0.000 1.102 197 S HN 0.272 nan 8.310 nan 0.000 0.454 198 P HA 0.260 nan 4.420 nan 0.000 0.271 198 P C 0.345 177.200 177.300 -0.741 0.000 1.216 198 P CA -0.432 61.789 63.100 -1.465 0.000 0.776 198 P CB 1.035 32.112 31.700 -1.038 0.000 0.881 199 R N 1.721 121.824 120.500 -0.662 0.000 2.073 199 R HA 0.018 4.358 4.340 0.000 0.000 0.229 199 R C 0.087 175.961 176.300 -0.710 0.000 1.120 199 R CA 1.147 56.848 56.100 -0.664 0.000 0.967 199 R CB -0.062 29.800 30.300 -0.731 0.000 0.862 199 R HN 0.383 nan 8.270 nan 0.000 0.436 200 F N -1.263 118.643 119.950 -0.074 0.000 2.538 200 F HA 0.352 4.879 4.527 0.000 0.000 0.325 200 F C 1.052 176.855 175.800 0.006 0.000 1.066 200 F CA -0.838 57.186 58.000 0.039 0.000 0.946 200 F CB 2.220 41.325 39.000 0.174 0.000 1.199 200 F HN -0.229 nan 8.300 nan 0.000 0.473 201 S N -1.056 114.796 115.700 0.252 0.000 2.478 201 S HA -0.067 4.403 4.470 0.000 0.000 0.222 201 S C 0.086 174.776 174.600 0.151 0.000 1.008 201 S CA 0.352 58.637 58.200 0.142 0.000 0.928 201 S CB -0.356 62.908 63.200 0.106 0.000 0.781 201 S HN 0.594 nan 8.310 nan 0.000 0.518 202 H N 1.732 120.857 119.070 0.092 0.000 2.623 202 H HA 0.427 4.984 4.556 0.000 0.000 0.299 202 H C -0.482 174.902 175.328 0.092 0.000 1.052 202 H CA -0.570 55.505 56.048 0.044 0.000 1.231 202 H CB 0.152 29.883 29.762 -0.051 0.000 1.389 202 H HN -0.016 nan 8.280 nan 0.000 0.469 203 R N 4.277 124.845 120.500 0.112 0.000 2.412 203 R HA 0.382 4.722 4.340 0.000 0.000 0.304 203 R C -0.658 175.835 176.300 0.322 0.000 1.066 203 R CA -0.689 55.525 56.100 0.190 0.000 0.923 203 R CB 1.754 32.085 30.300 0.052 0.000 1.156 203 R HN 0.658 nan 8.270 nan 0.000 0.513 204 G N 2.381 111.421 108.800 0.401 0.000 2.630 204 G HA2 0.637 4.597 3.960 0.000 0.000 0.296 204 G HA3 0.637 4.597 3.960 0.000 0.000 0.296 204 G C -0.825 174.168 174.900 0.155 0.000 1.285 204 G CA -0.481 44.804 45.100 0.308 0.000 0.958 204 G HN 0.235 nan 8.290 nan 0.000 0.479 205 I N 0.728 121.257 120.570 -0.068 0.000 2.465 205 I HA 0.393 4.563 4.170 0.000 0.000 0.291 205 I C -0.574 175.408 176.117 -0.224 0.000 1.014 205 I CA -0.681 60.446 61.300 -0.289 0.000 1.093 205 I CB 1.531 39.270 38.000 -0.434 0.000 1.267 205 I HN 0.355 nan 8.210 nan 0.000 0.431 206 L N 7.927 128.940 121.223 -0.350 0.000 2.282 206 L HA 0.637 4.977 4.340 0.000 0.000 0.288 206 L C -0.460 176.084 176.870 -0.543 0.000 1.033 206 L CA -0.475 54.063 54.840 -0.503 0.000 0.807 206 L CB 1.099 42.653 42.059 -0.841 0.000 1.209 206 L HN 0.594 nan 8.230 nan 0.000 0.423 207 I N 0.946 121.269 120.570 -0.410 0.000 2.693 207 I HA 0.575 4.745 4.170 0.000 0.000 0.303 207 I C -1.272 174.705 176.117 -0.232 0.000 1.025 207 I CA -0.687 60.412 61.300 -0.334 0.000 1.086 207 I CB 1.989 39.812 38.000 -0.295 0.000 1.268 207 I HN 0.464 nan 8.210 nan 0.000 0.440 208 D N 3.693 124.003 120.400 -0.151 0.000 2.440 208 D HA 0.249 4.889 4.640 0.000 0.000 0.239 208 D C 0.358 176.747 176.300 0.148 0.000 1.084 208 D CA -0.398 53.616 54.000 0.023 0.000 0.843 208 D CB 1.699 42.504 40.800 0.009 0.000 1.097 208 D HN 0.761 nan 8.370 nan 0.000 0.531 209 T N -0.091 114.616 114.554 0.255 0.000 3.176 209 T HA 0.133 4.483 4.350 0.000 0.000 0.263 209 T C 1.187 176.084 174.700 0.329 0.000 1.021 209 T CA -0.122 62.179 62.100 0.335 0.000 0.905 209 T CB 0.358 69.554 68.868 0.547 0.000 1.057 209 T HN 0.132 nan 8.240 nan 0.000 0.558 210 S N 0.797 116.642 115.700 0.242 0.000 2.517 210 S HA 0.152 4.622 4.470 0.000 0.000 0.228 210 S C 2.031 176.715 174.600 0.140 0.000 1.060 210 S CA -0.137 58.151 58.200 0.148 0.000 0.937 210 S CB -0.041 63.239 63.200 0.133 0.000 0.840 210 S HN 0.280 nan 8.310 nan 0.000 0.546 211 R N 0.726 121.315 120.500 0.149 0.000 2.120 211 R HA 0.187 4.528 4.340 0.000 0.000 0.234 211 R C -0.022 176.221 176.300 -0.096 0.000 1.123 211 R CA 1.173 57.297 56.100 0.041 0.000 0.975 211 R CB -0.524 29.794 30.300 0.031 0.000 0.866 211 R HN 0.544 nan 8.270 nan 0.000 0.446 212 H N -2.975 116.267 119.070 0.286 0.000 2.954 212 H HA 0.206 4.762 4.556 0.000 0.000 0.361 212 H C -1.582 173.975 175.328 0.381 0.000 1.122 212 H CA -0.910 55.326 56.048 0.314 0.000 1.217 212 H CB 1.316 31.177 29.762 0.166 0.000 1.776 212 H HN 0.013 nan 8.280 nan 0.000 0.533 213 Y N 3.362 123.942 120.300 0.467 0.000 2.411 213 Y HA 0.334 4.884 4.550 0.000 0.000 0.333 213 Y C -0.961 175.135 175.900 0.326 0.000 1.186 213 Y CA -0.225 58.116 58.100 0.402 0.000 1.381 213 Y CB 0.495 39.233 38.460 0.463 0.000 1.273 213 Y HN 0.455 nan 8.280 nan 0.000 0.546 214 L N 8.839 129.905 121.223 -0.262 0.000 2.325 214 L HA 0.428 4.768 4.340 0.000 0.000 0.281 214 L C -2.334 174.280 176.870 -0.426 0.000 1.004 214 L CA -2.343 52.381 54.840 -0.193 0.000 0.823 214 L CB 1.625 43.628 42.059 -0.093 0.000 1.236 214 L HN 0.574 nan 8.230 nan 0.000 0.415 215 P HA -0.011 nan 4.420 nan 0.000 0.267 215 P C 1.043 178.314 177.300 -0.047 0.000 1.200 215 P CA -0.228 62.848 63.100 -0.041 0.000 0.772 215 P CB 0.884 32.609 31.700 0.042 0.000 0.855 216 V N 3.255 123.195 119.914 0.044 0.000 2.324 216 V HA -0.292 3.828 4.120 0.000 0.000 0.250 216 V C 2.147 178.172 176.094 -0.115 0.000 1.060 216 V CA 1.896 64.193 62.300 -0.005 0.000 1.042 216 V CB -0.939 30.923 31.823 0.065 0.000 0.650 216 V HN 0.650 nan 8.190 nan 0.000 0.450 217 K N -0.620 119.730 120.400 -0.083 0.000 2.103 217 K HA -0.164 4.156 4.320 0.000 0.000 0.207 217 K C 2.080 178.599 176.600 -0.134 0.000 1.048 217 K CA 1.769 57.985 56.287 -0.117 0.000 0.930 217 K CB -0.268 32.193 32.500 -0.065 0.000 0.716 217 K HN 0.449 nan 8.250 nan 0.000 0.444 218 I N 0.818 121.323 120.570 -0.109 0.000 2.617 218 I HA -0.176 3.994 4.170 0.000 0.000 0.256 218 I C 1.820 177.845 176.117 -0.154 0.000 1.167 218 I CA 0.674 61.912 61.300 -0.104 0.000 1.469 218 I CB 0.177 38.135 38.000 -0.071 0.000 1.098 218 I HN 0.120 nan 8.210 nan 0.000 0.436 219 I N 0.392 120.833 120.570 -0.216 0.000 2.252 219 I HA -0.294 3.876 4.170 0.000 0.000 0.245 219 I C 2.262 178.209 176.117 -0.283 0.000 1.102 219 I CA 1.252 62.371 61.300 -0.302 0.000 1.385 219 I CB -0.279 37.447 38.000 -0.456 0.000 1.064 219 I HN 0.217 nan 8.210 nan 0.000 0.414 220 L N 0.528 121.548 121.223 -0.338 0.000 2.046 220 L HA -0.223 4.118 4.340 0.000 0.000 0.208 220 L C 2.584 179.308 176.870 -0.243 0.000 1.077 220 L CA 1.421 55.965 54.840 -0.492 0.000 0.747 220 L CB -0.694 40.843 42.059 -0.870 0.000 0.896 220 L HN 0.201 nan 8.230 nan 0.000 0.432 221 K N -0.040 120.252 120.400 -0.179 0.000 2.097 221 K HA -0.153 4.167 4.320 0.000 0.000 0.206 221 K C 2.017 178.543 176.600 -0.123 0.000 1.049 221 K CA 1.746 57.966 56.287 -0.112 0.000 0.933 221 K CB -0.036 32.418 32.500 -0.077 0.000 0.717 221 K HN 0.164 nan 8.250 nan 0.000 0.442 222 T N 1.205 115.706 114.554 -0.088 0.000 2.777 222 T HA -0.088 4.262 4.350 0.000 0.000 0.266 222 T C 1.646 176.311 174.700 -0.059 0.000 1.040 222 T CA 1.276 63.373 62.100 -0.005 0.000 1.141 222 T CB -0.121 68.732 68.868 -0.025 0.000 0.868 222 T HN 0.142 nan 8.240 nan 0.000 0.444 223 L N 0.850 122.027 121.223 -0.077 0.000 2.083 223 L HA -0.111 4.229 4.340 0.000 0.000 0.209 223 L C 2.525 179.314 176.870 -0.136 0.000 1.083 223 L CA 1.080 55.901 54.840 -0.033 0.000 0.752 223 L CB -0.523 41.594 42.059 0.097 0.000 0.899 223 L HN 0.184 nan 8.230 nan 0.000 0.433 224 D N 0.192 120.468 120.400 -0.206 0.000 2.097 224 D HA -0.162 4.478 4.640 0.000 0.000 0.195 224 D C 2.231 177.815 176.300 -1.194 0.000 0.989 224 D CA 1.592 55.250 54.000 -0.570 0.000 0.827 224 D CB 0.067 40.619 40.800 -0.412 0.000 0.966 224 D HN 0.324 nan 8.370 nan 0.000 0.456 225 A N 0.750 123.031 122.820 -0.898 0.000 1.902 225 A HA -0.166 4.154 4.320 0.000 0.000 0.217 225 A C 2.302 179.372 177.584 -0.856 0.000 1.181 225 A CA 1.330 52.701 52.037 -1.111 0.000 0.623 225 A CB -0.558 17.528 19.000 -1.523 0.000 0.818 225 A HN 0.150 nan 8.150 nan 0.000 0.443 226 M N -0.450 118.909 119.600 -0.401 0.000 2.080 226 M HA -0.196 4.284 4.480 0.000 0.000 0.260 226 M C 2.511 178.844 176.300 0.055 0.000 1.068 226 M CA 1.628 56.944 55.300 0.027 0.000 1.109 226 M CB -0.416 32.251 32.600 0.112 0.000 1.342 226 M HN 0.479 nan 8.290 nan 0.000 0.405 227 A N 0.035 122.783 122.820 -0.121 0.000 1.933 227 A HA -0.143 4.177 4.320 0.000 0.000 0.218 227 A C 1.749 179.390 177.584 0.095 0.000 1.175 227 A CA 1.424 53.453 52.037 -0.013 0.000 0.628 227 A CB -0.899 18.070 19.000 -0.050 0.000 0.814 227 A HN 0.435 nan 8.150 nan 0.000 0.444 228 F N 0.430 120.352 119.950 -0.047 0.000 2.365 228 F HA -0.047 4.480 4.527 0.000 0.000 0.300 228 F C 1.890 177.738 175.800 0.079 0.000 1.090 228 F CA 0.526 58.497 58.000 -0.049 0.000 1.408 228 F CB -0.615 38.251 39.000 -0.225 0.000 1.060 228 F HN 0.297 nan 8.300 nan 0.000 0.534 229 N N 0.099 118.966 118.700 0.278 0.000 2.205 229 N HA -0.008 4.732 4.740 0.000 0.000 0.201 229 N C 0.214 175.842 175.510 0.196 0.000 1.128 229 N CA 0.120 53.399 53.050 0.381 0.000 0.867 229 N CB 0.310 39.188 38.487 0.652 0.000 0.996 229 N HN 0.180 nan 8.380 nan 0.000 0.503 230 K N 0.137 120.601 120.400 0.108 0.000 3.160 230 K HA -0.173 4.147 4.320 0.000 0.000 0.280 230 K C -0.698 175.969 176.600 0.111 0.000 1.154 230 K CA 0.520 56.805 56.287 -0.004 0.000 0.822 230 K CB -1.845 30.409 32.500 -0.410 0.000 1.239 230 K HN 0.099 nan 8.250 nan 0.000 0.489 231 F N 1.686 121.731 119.950 0.159 0.000 2.418 231 F HA 0.080 4.607 4.527 0.000 0.000 0.341 231 F C 1.678 177.551 175.800 0.121 0.000 1.120 231 F CA 0.161 58.259 58.000 0.164 0.000 1.232 231 F CB 0.526 39.627 39.000 0.169 0.000 1.175 231 F HN 0.149 nan 8.300 nan 0.000 0.569 232 N N -0.071 118.783 118.700 0.257 0.000 2.160 232 N HA 0.151 4.891 4.740 0.000 0.000 0.226 232 N C -1.236 174.298 175.510 0.040 0.000 1.256 232 N CA 0.172 53.303 53.050 0.136 0.000 0.890 232 N CB 0.353 38.901 38.487 0.102 0.000 1.116 232 N HN 0.168 nan 8.380 nan 0.000 0.517 233 V N 1.386 121.323 119.914 0.039 0.000 2.623 233 V HA 0.409 4.529 4.120 0.000 0.000 0.304 233 V C -1.238 174.867 176.094 0.018 0.000 1.054 233 V CA -0.947 61.321 62.300 -0.053 0.000 0.882 233 V CB 2.235 33.859 31.823 -0.332 0.000 1.002 233 V HN 0.159 nan 8.190 nan 0.000 0.424 234 L N 4.614 125.852 121.223 0.024 0.000 2.277 234 L HA 0.510 4.850 4.340 0.000 0.000 0.284 234 L C -0.056 176.863 176.870 0.081 0.000 1.028 234 L CA 0.057 54.901 54.840 0.008 0.000 0.835 234 L CB 0.642 42.678 42.059 -0.037 0.000 1.215 234 L HN 0.798 nan 8.230 nan 0.000 0.425 235 H N 5.266 124.307 119.070 -0.048 0.000 2.911 235 H HA 0.088 4.644 4.556 0.000 0.000 0.273 235 H C -1.151 174.162 175.328 -0.025 0.000 1.157 235 H CA -0.696 55.329 56.048 -0.038 0.000 1.402 235 H CB 0.418 30.140 29.762 -0.067 0.000 1.463 235 H HN 0.735 nan 8.280 nan 0.000 0.475 236 W N 7.249 128.555 121.300 0.010 0.000 2.360 236 W HA 0.093 4.754 4.660 0.000 0.000 0.344 236 W C -0.685 175.729 176.519 -0.174 0.000 1.025 236 W CA -1.002 56.266 57.345 -0.129 0.000 1.480 236 W CB -0.837 28.521 29.460 -0.170 0.000 1.350 236 W HN 0.700 nan 8.180 nan 0.000 0.382 237 H N 5.821 124.928 119.070 0.062 0.000 3.045 237 H HA 0.099 4.655 4.556 0.000 0.000 0.254 237 H C 1.500 176.769 175.328 -0.099 0.000 1.747 237 H CA 0.302 56.288 56.048 -0.103 0.000 1.444 237 H CB 0.015 29.644 29.762 -0.221 0.000 1.778 237 H HN 0.600 nan 8.280 nan 0.000 0.544 238 I N 3.481 123.734 120.570 -0.529 0.000 2.439 238 I HA -0.084 4.086 4.170 0.000 0.000 0.251 238 I C -0.047 175.821 176.117 -0.416 0.000 1.139 238 I CA 0.701 61.635 61.300 -0.610 0.000 1.438 238 I CB 0.341 37.521 38.000 -1.367 0.000 1.085 238 I HN 0.395 nan 8.210 nan 0.000 0.427 239 V N -2.392 117.190 119.914 -0.554 0.000 3.074 239 V HA 0.645 4.765 4.120 0.000 0.000 0.314 239 V C -0.752 175.311 176.094 -0.052 0.000 1.117 239 V CA -0.737 61.346 62.300 -0.362 0.000 1.014 239 V CB 1.899 33.295 31.823 -0.713 0.000 1.057 239 V HN 0.156 nan 8.190 nan 0.000 0.438 240 D N -0.655 119.836 120.400 0.152 0.000 3.435 240 D HA 0.146 4.786 4.640 0.000 0.000 0.352 240 D C -0.130 176.345 176.300 0.292 0.000 1.460 240 D CA -0.042 54.143 54.000 0.310 0.000 0.935 240 D CB 1.729 42.733 40.800 0.340 0.000 1.468 240 D HN 0.574 nan 8.370 nan 0.000 0.573 241 D N -0.090 120.459 120.400 0.249 0.000 2.097 241 D HA -0.130 4.510 4.640 0.000 0.000 0.195 241 D C 1.698 178.056 176.300 0.096 0.000 0.989 241 D CA 1.581 55.676 54.000 0.158 0.000 0.827 241 D CB 0.134 40.987 40.800 0.089 0.000 0.966 241 D HN 0.237 nan 8.370 nan 0.000 0.456 242 Q N 0.168 120.003 119.800 0.059 0.000 2.172 242 Q HA -0.000 4.340 4.340 0.000 0.000 0.200 242 Q C 0.633 176.506 176.000 -0.211 0.000 0.964 242 Q CA 0.507 56.305 55.803 -0.009 0.000 0.855 242 Q CB 0.234 29.001 28.738 0.048 0.000 0.918 242 Q HN 0.231 nan 8.270 nan 0.000 0.444 243 S N -1.909 113.652 115.700 -0.233 0.000 2.565 243 S HA 0.547 5.018 4.470 0.000 0.000 0.269 243 S C -1.567 172.987 174.600 -0.077 0.000 1.153 243 S CA -1.010 56.968 58.200 -0.370 0.000 0.835 243 S CB 0.607 63.183 63.200 -1.039 0.000 1.122 243 S HN 0.121 nan 8.310 nan 0.000 0.462 244 F N 3.213 123.071 119.950 -0.154 0.000 2.564 244 F HA 0.514 5.041 4.527 0.000 0.000 0.361 244 F C -2.045 173.751 175.800 -0.006 0.000 1.161 244 F CA -2.006 55.945 58.000 -0.082 0.000 1.198 244 F CB 2.105 41.021 39.000 -0.140 0.000 1.424 244 F HN 0.465 nan 8.300 nan 0.000 0.517 245 P HA -0.154 nan 4.420 nan 0.000 0.227 245 P C 0.267 177.711 177.300 0.240 0.000 1.161 245 P CA 0.686 63.877 63.100 0.151 0.000 0.788 245 P CB -0.096 31.768 31.700 0.274 0.000 0.822 246 Y N 2.353 122.668 120.300 0.024 0.000 2.650 246 Y HA 0.014 4.564 4.550 0.000 0.000 0.331 246 Y C 0.834 176.923 175.900 0.315 0.000 1.165 246 Y CA -0.062 58.125 58.100 0.144 0.000 1.473 246 Y CB 0.139 38.621 38.460 0.037 0.000 1.224 246 Y HN -0.072 nan 8.280 nan 0.000 0.533 247 Q N 5.495 125.074 119.800 -0.368 0.000 2.337 247 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 247 Q C -0.722 174.892 176.000 -0.643 0.000 0.997 247 Q CA -0.399 55.223 55.803 -0.300 0.000 0.925 247 Q CB 0.658 29.300 28.738 -0.160 0.000 1.212 247 Q HN 0.711 nan 8.270 nan 0.000 0.436 248 S N 4.193 119.750 115.700 -0.239 0.000 2.480 248 S HA 0.296 4.766 4.470 0.000 0.000 0.286 248 S C 0.935 175.522 174.600 -0.022 0.000 1.180 248 S CA -0.602 57.568 58.200 -0.050 0.000 1.075 248 S CB 0.664 64.100 63.200 0.393 0.000 0.996 248 S HN 0.809 nan 8.310 nan 0.000 0.487 249 I N 3.617 124.157 120.570 -0.050 0.000 2.406 249 I HA -0.078 4.093 4.170 0.000 0.000 0.249 249 I C 2.539 178.606 176.117 -0.084 0.000 1.122 249 I CA 1.302 62.565 61.300 -0.062 0.000 1.431 249 I CB -0.315 37.643 38.000 -0.069 0.000 1.087 249 I HN 0.852 nan 8.210 nan 0.000 0.424 250 T N -2.207 112.281 114.554 -0.110 0.000 3.055 250 T HA 0.003 4.353 4.350 0.000 0.000 0.265 250 T C 0.513 174.870 174.700 -0.571 0.000 1.111 250 T CA 0.571 62.475 62.100 -0.327 0.000 1.118 250 T CB -0.246 68.394 68.868 -0.380 0.000 0.909 250 T HN 0.126 nan 8.240 nan 0.000 0.501 251 F N 1.866 121.857 119.950 0.069 0.000 2.794 251 F HA 0.379 4.906 4.527 0.000 0.000 0.353 251 F C -1.960 173.855 175.800 0.026 0.000 1.371 251 F CA -2.290 55.761 58.000 0.086 0.000 1.173 251 F CB 1.967 41.085 39.000 0.196 0.000 1.693 251 F HN -0.094 nan 8.300 nan 0.000 0.606 252 P HA -0.163 nan 4.420 nan 0.000 0.222 252 P C 0.962 178.280 177.300 0.031 0.000 1.147 252 P CA 1.357 64.484 63.100 0.045 0.000 0.790 252 P CB 0.484 32.188 31.700 0.007 0.000 0.780 253 E N -0.322 119.903 120.200 0.043 0.000 2.427 253 E HA 0.021 4.371 4.350 0.000 0.000 0.196 253 E C 2.162 178.704 176.600 -0.097 0.000 1.028 253 E CA 0.209 56.600 56.400 -0.015 0.000 0.864 253 E CB -0.628 29.067 29.700 -0.009 0.000 0.813 253 E HN 0.360 nan 8.360 nan 0.000 0.514 254 L N 0.979 122.110 121.223 -0.153 0.000 1.994 254 L HA -0.220 4.120 4.340 0.000 0.000 0.208 254 L C 2.538 179.209 176.870 -0.332 0.000 1.071 254 L CA 1.888 56.433 54.840 -0.492 0.000 0.745 254 L CB -0.528 41.014 42.059 -0.863 0.000 0.892 254 L HN 0.157 nan 8.230 nan 0.000 0.431 255 S N -1.260 114.413 115.700 -0.046 0.000 2.406 255 S HA -0.075 4.396 4.470 0.000 0.000 0.224 255 S C 1.780 176.396 174.600 0.027 0.000 1.030 255 S CA 0.642 58.911 58.200 0.115 0.000 0.958 255 S CB -0.464 62.833 63.200 0.161 0.000 0.811 255 S HN 0.317 nan 8.310 nan 0.000 0.489 256 N N 2.098 120.795 118.700 -0.004 0.000 2.094 256 N HA -0.028 4.712 4.740 0.000 0.000 0.191 256 N C 1.466 176.966 175.510 -0.017 0.000 1.023 256 N CA 1.299 54.343 53.050 -0.010 0.000 0.857 256 N CB -0.166 38.313 38.487 -0.013 0.000 1.013 256 N HN 0.428 nan 8.380 nan 0.000 0.426 257 K N -1.222 119.154 120.400 -0.040 0.000 2.348 257 K HA 0.242 4.562 4.320 0.000 0.000 0.194 257 K C 1.632 178.206 176.600 -0.043 0.000 1.052 257 K CA 0.398 56.658 56.287 -0.045 0.000 1.004 257 K CB 0.204 32.663 32.500 -0.068 0.000 0.873 257 K HN 0.153 nan 8.250 nan 0.000 0.523 258 G N 1.612 110.384 108.800 -0.047 0.000 2.939 258 G HA2 -0.062 3.898 3.960 0.000 0.000 0.210 258 G HA3 -0.062 3.898 3.960 0.000 0.000 0.210 258 G C 0.572 175.484 174.900 0.020 0.000 1.160 258 G CA 0.005 45.101 45.100 -0.008 0.000 0.770 258 G HN 0.283 nan 8.290 nan 0.000 0.543 259 S N -0.793 114.922 115.700 0.023 0.000 2.603 259 S HA 0.287 4.758 4.470 0.000 0.000 0.268 259 S C 0.883 175.471 174.600 -0.020 0.000 1.317 259 S CA -0.552 57.642 58.200 -0.009 0.000 1.012 259 S CB 0.847 64.062 63.200 0.025 0.000 0.926 259 S HN 0.132 nan 8.310 nan 0.000 0.539 260 Y N 1.399 121.672 120.300 -0.046 0.000 2.293 260 Y HA 0.084 4.634 4.550 0.000 0.000 0.291 260 Y C 1.630 177.452 175.900 -0.130 0.000 1.137 260 Y CA 1.004 59.021 58.100 -0.138 0.000 1.202 260 Y CB -0.476 37.791 38.460 -0.322 0.000 0.990 260 Y HN 0.998 nan 8.280 nan 0.000 0.537 261 S N -2.861 112.891 115.700 0.087 0.000 2.611 261 S HA 0.216 4.686 4.470 0.000 0.000 0.270 261 S C -0.341 174.295 174.600 0.059 0.000 1.131 261 S CA -0.851 57.397 58.200 0.079 0.000 0.826 261 S CB 0.376 63.647 63.200 0.117 0.000 1.095 261 S HN -0.130 nan 8.310 nan 0.000 0.461 262 L N 2.096 123.332 121.223 0.022 0.000 2.633 262 L HA 0.144 4.485 4.340 0.000 0.000 0.235 262 L C 2.281 179.111 176.870 -0.066 0.000 1.163 262 L CA 1.776 56.604 54.840 -0.019 0.000 0.859 262 L CB -0.895 41.156 42.059 -0.014 0.000 0.973 262 L HN 0.915 nan 8.230 nan 0.000 0.451 263 S N -3.469 112.190 115.700 -0.068 0.000 2.540 263 S HA 0.088 4.558 4.470 0.000 0.000 0.218 263 S C 0.562 174.805 174.600 -0.594 0.000 0.977 263 S CA -0.198 57.870 58.200 -0.220 0.000 0.918 263 S CB -0.384 62.713 63.200 -0.173 0.000 0.806 263 S HN 0.446 nan 8.310 nan 0.000 0.496 264 H N 0.921 119.669 119.070 -0.536 0.000 2.412 264 H HA 0.682 5.238 4.556 0.000 0.000 0.239 264 H C -0.832 173.985 175.328 -0.851 0.000 1.388 264 H CA -0.286 55.059 56.048 -1.172 0.000 1.148 264 H CB 0.475 29.895 29.762 -0.570 0.000 1.637 264 H HN 0.134 nan 8.280 nan 0.000 0.542 265 V N 0.419 119.991 119.914 -0.569 0.000 3.078 265 V HA 0.298 4.418 4.120 0.000 0.000 0.311 265 V C -0.917 175.084 176.094 -0.156 0.000 1.138 265 V CA -1.083 61.090 62.300 -0.212 0.000 1.007 265 V CB 2.228 33.999 31.823 -0.086 0.000 1.045 265 V HN 0.332 nan 8.190 nan 0.000 0.432 266 Y N 1.373 121.832 120.300 0.265 0.000 2.402 266 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 266 Y C 1.108 177.061 175.900 0.088 0.000 0.960 266 Y CA -0.699 57.550 58.100 0.248 0.000 1.228 266 Y CB 1.613 40.265 38.460 0.320 0.000 1.120 266 Y HN 0.792 nan 8.280 nan 0.000 0.491 267 T N 0.028 114.693 114.554 0.185 0.000 2.766 267 T HA 0.112 4.463 4.350 0.000 0.000 0.295 267 T C -1.883 172.855 174.700 0.064 0.000 1.024 267 T CA -1.662 60.481 62.100 0.071 0.000 1.018 267 T CB 1.115 70.017 68.868 0.057 0.000 1.002 267 T HN 0.275 nan 8.240 nan 0.000 0.532 268 P HA -0.049 nan 4.420 nan 0.000 0.218 268 P C 1.286 178.604 177.300 0.031 0.000 1.148 268 P CA 0.890 63.985 63.100 -0.010 0.000 0.822 268 P CB -0.048 31.631 31.700 -0.035 0.000 0.784 269 N N -1.108 117.620 118.700 0.047 0.000 2.216 269 N HA -0.119 4.621 4.740 0.000 0.000 0.183 269 N C 1.316 176.884 175.510 0.097 0.000 1.017 269 N CA 1.082 54.168 53.050 0.060 0.000 0.861 269 N CB -0.557 37.961 38.487 0.052 0.000 0.986 269 N HN 0.015 nan 8.380 nan 0.000 0.428 270 D N -0.487 120.000 120.400 0.144 0.000 2.117 270 D HA -0.098 4.542 4.640 0.000 0.000 0.197 270 D C 1.934 178.367 176.300 0.223 0.000 0.987 270 D CA 0.748 54.874 54.000 0.210 0.000 0.829 270 D CB -0.281 40.735 40.800 0.361 0.000 0.961 270 D HN 0.066 nan 8.370 nan 0.000 0.460 271 V N 1.034 121.083 119.914 0.225 0.000 2.307 271 V HA -0.216 3.904 4.120 0.000 0.000 0.245 271 V C 2.494 178.652 176.094 0.107 0.000 1.045 271 V CA 1.514 63.941 62.300 0.212 0.000 1.024 271 V CB -0.424 31.456 31.823 0.096 0.000 0.651 271 V HN 0.073 nan 8.190 nan 0.000 0.449 272 R N -0.659 119.873 120.500 0.053 0.000 2.105 272 R HA -0.221 4.119 4.340 0.000 0.000 0.239 272 R C 2.258 178.621 176.300 0.106 0.000 1.135 272 R CA 1.987 58.118 56.100 0.053 0.000 0.967 272 R CB -0.483 29.845 30.300 0.048 0.000 0.861 272 R HN 0.443 nan 8.270 nan 0.000 0.442 273 M N 0.370 120.034 119.600 0.107 0.000 2.086 273 M HA -0.118 4.362 4.480 0.000 0.000 0.261 273 M C 1.861 178.232 176.300 0.119 0.000 1.067 273 M CA 1.659 57.025 55.300 0.109 0.000 1.116 273 M CB -0.201 32.446 32.600 0.077 0.000 1.348 273 M HN -0.062 nan 8.290 nan 0.000 0.407 274 V N 0.246 120.215 119.914 0.091 0.000 2.295 274 V HA -0.278 3.842 4.120 0.000 0.000 0.246 274 V C 2.449 178.631 176.094 0.146 0.000 1.049 274 V CA 2.131 64.456 62.300 0.040 0.000 1.024 274 V CB -0.697 31.089 31.823 -0.061 0.000 0.648 274 V HN 0.538 nan 8.190 nan 0.000 0.447 275 I N 0.052 120.734 120.570 0.187 0.000 2.163 275 I HA -0.257 3.913 4.170 0.000 0.000 0.243 275 I C 2.622 178.915 176.117 0.292 0.000 1.085 275 I CA 1.934 63.372 61.300 0.229 0.000 1.347 275 I CB -0.295 37.802 38.000 0.160 0.000 1.044 275 I HN 0.359 nan 8.210 nan 0.000 0.408 276 E N 0.411 120.770 120.200 0.265 0.000 2.107 276 E HA -0.251 4.099 4.350 0.000 0.000 0.191 276 E C 2.095 178.815 176.600 0.200 0.000 0.982 276 E CA 1.310 57.854 56.400 0.240 0.000 0.809 276 E CB -0.441 29.369 29.700 0.182 0.000 0.756 276 E HN 0.486 nan 8.360 nan 0.000 0.459 277 Y N 0.133 120.480 120.300 0.079 0.000 2.224 277 Y HA -0.144 4.407 4.550 0.000 0.000 0.289 277 Y C 2.062 177.995 175.900 0.055 0.000 1.146 277 Y CA 1.800 59.927 58.100 0.046 0.000 1.182 277 Y CB -0.330 38.138 38.460 0.014 0.000 0.983 277 Y HN 0.166 nan 8.280 nan 0.000 0.524 278 A N 0.160 123.136 122.820 0.261 0.000 1.897 278 A HA -0.141 4.179 4.320 0.000 0.000 0.215 278 A C 2.321 180.002 177.584 0.162 0.000 1.181 278 A CA 1.418 53.567 52.037 0.187 0.000 0.620 278 A CB -0.702 18.404 19.000 0.176 0.000 0.821 278 A HN 0.476 nan 8.150 nan 0.000 0.443 279 R N -0.184 120.438 120.500 0.202 0.000 2.091 279 R HA -0.086 4.254 4.340 0.000 0.000 0.238 279 R C 1.791 178.200 176.300 0.181 0.000 1.136 279 R CA 1.555 57.781 56.100 0.211 0.000 0.959 279 R CB -0.448 29.949 30.300 0.161 0.000 0.856 279 R HN 0.529 nan 8.270 nan 0.000 0.437 280 L N 0.034 121.296 121.223 0.067 0.000 2.450 280 L HA -0.132 4.208 4.340 0.000 0.000 0.224 280 L C 1.698 178.590 176.870 0.037 0.000 1.149 280 L CA 1.192 56.033 54.840 0.003 0.000 0.816 280 L CB -0.116 41.878 42.059 -0.107 0.000 0.932 280 L HN 0.175 nan 8.230 nan 0.000 0.449 281 R N -0.671 119.872 120.500 0.073 0.000 2.509 281 R HA 0.215 4.555 4.340 0.000 0.000 0.300 281 R C 0.990 177.413 176.300 0.206 0.000 0.985 281 R CA 0.453 56.618 56.100 0.108 0.000 1.092 281 R CB 0.776 31.096 30.300 0.032 0.000 1.237 281 R HN 0.232 nan 8.270 nan 0.000 0.546 282 G N 1.803 110.788 108.800 0.310 0.000 2.246 282 G HA2 -0.270 3.691 3.960 0.000 0.000 0.273 282 G HA3 -0.270 3.691 3.960 0.000 0.000 0.273 282 G C -0.041 174.940 174.900 0.135 0.000 1.055 282 G CA 0.023 45.342 45.100 0.365 0.000 0.851 282 G HN 0.262 nan 8.290 nan 0.000 0.500 283 I N -0.191 120.452 120.570 0.121 0.000 2.433 283 I HA 0.428 4.598 4.170 0.000 0.000 0.292 283 I C 0.810 176.975 176.117 0.079 0.000 1.001 283 I CA -1.011 60.341 61.300 0.087 0.000 1.119 283 I CB 1.487 39.548 38.000 0.102 0.000 1.289 283 I HN 0.020 nan 8.210 nan 0.000 0.438 284 R N 4.270 124.791 120.500 0.035 0.000 2.441 284 R HA 0.496 4.837 4.340 0.000 0.000 0.284 284 R C -0.932 175.421 176.300 0.088 0.000 1.070 284 R CA -0.580 55.552 56.100 0.053 0.000 1.047 284 R CB 1.491 31.789 30.300 -0.003 0.000 1.016 284 R HN 0.336 nan 8.270 nan 0.000 0.477 285 V N 5.156 125.159 119.914 0.147 0.000 2.311 285 V HA 0.149 4.269 4.120 0.000 0.000 0.275 285 V C -0.625 175.573 176.094 0.173 0.000 1.022 285 V CA -0.661 61.760 62.300 0.201 0.000 0.830 285 V CB 1.151 33.175 31.823 0.335 0.000 1.012 285 V HN 0.457 nan 8.190 nan 0.000 0.452 286 L N 9.894 131.171 121.223 0.091 0.000 2.268 286 L HA 0.607 4.947 4.340 0.000 0.000 0.289 286 L C -2.200 174.603 176.870 -0.111 0.000 1.064 286 L CA -1.519 53.317 54.840 -0.007 0.000 0.824 286 L CB 1.190 43.224 42.059 -0.041 0.000 1.202 286 L HN 0.356 nan 8.230 nan 0.000 0.433 287 P HA 0.192 nan 4.420 nan 0.000 0.284 287 P C -1.277 175.814 177.300 -0.348 0.000 1.253 287 P CA -0.407 62.331 63.100 -0.602 0.000 0.800 287 P CB 1.288 32.130 31.700 -1.430 0.000 0.961 288 E N 2.565 122.517 120.200 -0.414 0.000 2.191 288 E HA 0.376 4.726 4.350 0.000 0.000 0.263 288 E C -1.570 174.756 176.600 -0.456 0.000 0.881 288 E CA -0.668 55.588 56.400 -0.239 0.000 0.757 288 E CB 0.698 30.326 29.700 -0.120 0.000 1.147 288 E HN 0.268 nan 8.360 nan 0.000 0.414 289 F N 3.375 123.380 119.950 0.092 0.000 2.453 289 F HA 0.177 4.704 4.527 0.000 0.000 0.358 289 F C 0.145 176.224 175.800 0.466 0.000 1.129 289 F CA -0.834 57.338 58.000 0.286 0.000 1.200 289 F CB 0.882 40.167 39.000 0.475 0.000 1.431 289 F HN 0.371 nan 8.300 nan 0.000 0.503 290 D N 2.547 123.186 120.400 0.399 0.000 2.434 290 D HA 0.169 4.809 4.640 0.000 0.000 0.252 290 D C 0.159 176.643 176.300 0.306 0.000 1.185 290 D CA 0.802 55.036 54.000 0.390 0.000 0.886 290 D CB 0.793 41.803 40.800 0.350 0.000 1.148 290 D HN 0.534 nan 8.370 nan 0.000 0.483 291 T N 0.671 115.392 114.554 0.280 0.000 2.843 291 T HA 0.491 4.841 4.350 0.000 0.000 0.302 291 T C -2.413 172.429 174.700 0.237 0.000 1.232 291 T CA -1.116 61.049 62.100 0.109 0.000 1.009 291 T CB 2.383 71.324 68.868 0.122 0.000 1.254 291 T HN 0.064 nan 8.240 nan 0.000 0.504 292 P HA 0.205 nan 4.420 nan 0.000 0.235 292 P C 0.966 178.132 177.300 -0.223 0.000 1.177 292 P CA 0.384 63.318 63.100 -0.277 0.000 0.785 292 P CB -0.172 31.181 31.700 -0.578 0.000 0.885 293 G N -0.774 107.953 108.800 -0.121 0.000 2.543 293 G HA2 0.137 4.097 3.960 0.000 0.000 0.290 293 G HA3 0.137 4.097 3.960 0.000 0.000 0.290 293 G C -0.143 174.741 174.900 -0.026 0.000 1.310 293 G CA -0.253 44.748 45.100 -0.166 0.000 1.025 293 G HN 0.263 nan 8.290 nan 0.000 0.502 294 H N -1.469 117.549 119.070 -0.087 0.000 2.741 294 H HA -0.180 4.376 4.556 0.000 0.000 0.305 294 H C 1.171 176.520 175.328 0.034 0.000 1.169 294 H CA 1.382 57.428 56.048 -0.003 0.000 1.144 294 H CB -1.788 28.017 29.762 0.072 0.000 1.397 294 H HN 0.678 nan 8.280 nan 0.000 0.409 295 T N -3.311 111.232 114.554 -0.018 0.000 3.288 295 T HA 0.285 4.635 4.350 0.000 0.000 0.293 295 T C 1.734 176.465 174.700 0.053 0.000 1.008 295 T CA -0.254 61.780 62.100 -0.109 0.000 0.929 295 T CB 0.232 68.703 68.868 -0.662 0.000 1.152 295 T HN 0.217 nan 8.240 nan 0.000 0.517 296 L N 2.035 123.299 121.223 0.069 0.000 2.043 296 L HA -0.163 4.177 4.340 0.000 0.000 0.212 296 L C 2.853 179.783 176.870 0.099 0.000 1.075 296 L CA 2.199 57.070 54.840 0.052 0.000 0.752 296 L CB -0.462 41.620 42.059 0.039 0.000 0.891 296 L HN 0.614 nan 8.230 nan 0.000 0.432 297 S N -1.893 113.934 115.700 0.213 0.000 2.474 297 S HA -0.183 4.287 4.470 0.000 0.000 0.235 297 S C 1.410 176.122 174.600 0.187 0.000 0.997 297 S CA 0.418 58.732 58.200 0.190 0.000 0.949 297 S CB -0.599 62.729 63.200 0.213 0.000 0.766 297 S HN 0.495 nan 8.310 nan 0.000 0.517 298 W N 2.183 123.450 121.300 -0.056 0.000 2.467 298 W HA 0.356 5.016 4.660 0.000 0.000 0.275 298 W C 2.591 178.890 176.519 -0.367 0.000 1.239 298 W CA 0.055 57.244 57.345 -0.261 0.000 1.266 298 W CB -1.067 28.277 29.460 -0.193 0.000 1.112 298 W HN 0.426 nan 8.180 nan 0.000 0.576 299 G N 0.527 109.274 108.800 -0.089 0.000 2.443 299 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 299 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 299 G C 1.663 176.395 174.900 -0.280 0.000 1.131 299 G CA 0.692 45.620 45.100 -0.286 0.000 0.775 299 G HN 0.014 nan 8.290 nan 0.000 0.547 300 K N 0.695 120.981 120.400 -0.191 0.000 2.074 300 K HA -0.076 4.244 4.320 0.000 0.000 0.209 300 K C 2.358 178.860 176.600 -0.164 0.000 1.048 300 K CA 1.443 57.637 56.287 -0.155 0.000 0.926 300 K CB -0.780 31.660 32.500 -0.099 0.000 0.713 300 K HN 0.330 nan 8.250 nan 0.000 0.444 301 G N -0.151 108.527 108.800 -0.203 0.000 3.044 301 G HA2 -0.041 3.919 3.960 0.000 0.000 0.223 301 G HA3 -0.041 3.919 3.960 0.000 0.000 0.223 301 G C 0.108 174.882 174.900 -0.209 0.000 1.123 301 G CA -0.092 44.898 45.100 -0.184 0.000 0.765 301 G HN 0.190 nan 8.290 nan 0.000 0.546 302 Q N 1.199 120.815 119.800 -0.306 0.000 2.401 302 Q HA 0.379 4.719 4.340 0.000 0.000 0.260 302 Q C -0.240 175.547 176.000 -0.356 0.000 1.034 302 Q CA -0.607 54.956 55.803 -0.400 0.000 0.737 302 Q CB 0.807 29.079 28.738 -0.777 0.000 1.227 302 Q HN 0.156 nan 8.270 nan 0.000 0.488 303 K N 2.904 123.159 120.400 -0.242 0.000 2.401 303 K HA 0.029 4.349 4.320 0.000 0.000 0.278 303 K C -0.556 175.928 176.600 -0.193 0.000 1.018 303 K CA 0.519 56.688 56.287 -0.196 0.000 0.981 303 K CB 0.432 32.867 32.500 -0.110 0.000 0.933 303 K HN 0.783 nan 8.250 nan 0.000 0.477 304 D N 1.686 121.983 120.400 -0.171 0.000 3.079 304 D HA -0.231 4.409 4.640 0.000 0.000 0.214 304 D C 0.723 176.929 176.300 -0.157 0.000 1.145 304 D CA 0.936 54.868 54.000 -0.113 0.000 0.958 304 D CB -0.871 39.894 40.800 -0.059 0.000 1.117 304 D HN 0.469 nan 8.370 nan 0.000 0.416 305 L N -0.054 121.010 121.223 -0.265 0.000 2.049 305 L HA 0.072 4.412 4.340 0.000 0.000 0.203 305 L C 0.754 177.502 176.870 -0.203 0.000 1.074 305 L CA 1.363 56.021 54.840 -0.304 0.000 0.749 305 L CB -0.085 41.681 42.059 -0.487 0.000 0.907 305 L HN 0.035 nan 8.230 nan 0.000 0.439 306 L N 0.122 121.214 121.223 -0.218 0.000 2.452 306 L HA 0.175 4.515 4.340 0.000 0.000 0.267 306 L C 0.366 177.296 176.870 0.100 0.000 1.188 306 L CA 0.459 55.239 54.840 -0.100 0.000 0.821 306 L CB 0.328 42.265 42.059 -0.203 0.000 1.102 306 L HN 0.076 nan 8.230 nan 0.000 0.470 307 T N 4.913 119.578 114.554 0.186 0.000 2.737 307 T HA 0.262 4.612 4.350 0.000 0.000 0.296 307 T C -2.357 172.475 174.700 0.220 0.000 0.922 307 T CA -0.923 61.317 62.100 0.234 0.000 1.079 307 T CB 0.609 69.675 68.868 0.331 0.000 0.892 307 T HN 0.375 nan 8.240 nan 0.000 0.514 308 P HA 0.254 nan 4.420 nan 0.000 0.275 308 P C -0.498 176.554 177.300 -0.412 0.000 1.227 308 P CA -0.459 62.464 63.100 -0.295 0.000 0.781 308 P CB 0.467 32.005 31.700 -0.271 0.000 0.906 309 C N 2.910 121.857 119.300 -0.587 0.000 2.351 309 C HA 0.590 5.050 4.460 0.000 0.000 0.359 309 C C -0.125 174.400 174.990 -0.774 0.000 1.193 309 C CA -0.218 58.520 59.018 -0.466 0.000 2.270 309 C CB -0.163 27.403 27.740 -0.291 0.000 2.369 309 C HN 0.501 nan 8.230 nan 0.000 0.553 310 Y N 0.194 120.453 120.300 -0.069 0.000 2.477 310 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 310 Y C 0.821 176.694 175.900 -0.046 0.000 0.981 310 Y CA -0.348 57.719 58.100 -0.055 0.000 1.033 310 Y CB 1.252 39.694 38.460 -0.030 0.000 1.245 310 Y HN 0.729 nan 8.280 nan 0.000 0.455 316 L N 0.543 121.640 121.223 -0.210 0.000 3.067 316 L HA 0.113 4.454 4.340 0.000 0.000 0.252 316 L C -1.613 175.080 176.870 -0.295 0.000 0.984 316 L CA -0.396 54.312 54.840 -0.219 0.000 1.032 316 L CB 1.816 43.713 42.059 -0.271 0.000 1.505 316 L HN 0.545 nan 8.230 nan 0.000 0.408 317 D N -0.277 119.977 120.400 -0.243 0.000 2.363 317 D HA 0.095 4.735 4.640 0.000 0.000 0.214 317 D C 0.467 176.560 176.300 -0.345 0.000 1.093 317 D CA 0.263 54.112 54.000 -0.252 0.000 0.837 317 D CB 0.847 41.584 40.800 -0.105 0.000 0.948 317 D HN 0.251 nan 8.370 nan 0.000 0.507 318 S N -0.022 115.452 115.700 -0.378 0.000 2.565 318 S HA 0.423 4.893 4.470 0.000 0.000 0.274 318 S C -0.505 173.758 174.600 -0.561 0.000 1.309 318 S CA -0.375 57.633 58.200 -0.321 0.000 1.043 318 S CB 0.404 63.472 63.200 -0.219 0.000 0.939 318 S HN -0.073 nan 8.310 nan 0.000 0.504 319 F N 1.770 121.650 119.950 -0.117 0.000 2.546 319 F HA 0.661 5.188 4.527 0.000 0.000 0.320 319 F C 1.019 176.743 175.800 -0.127 0.000 1.076 319 F CA -0.368 57.562 58.000 -0.118 0.000 0.928 319 F CB 2.128 41.068 39.000 -0.099 0.000 1.189 319 F HN 0.785 nan 8.300 nan 0.000 0.465 320 G N 1.268 110.110 108.800 0.070 0.000 2.890 320 G HA2 0.616 4.577 3.960 0.000 0.000 0.189 320 G HA3 0.616 4.577 3.960 0.000 0.000 0.189 320 G C -2.853 171.991 174.900 -0.093 0.000 1.342 320 G CA -1.578 43.480 45.100 -0.069 0.000 1.026 320 G HN 0.301 nan 8.290 nan 0.000 0.579 321 P HA 0.191 nan 4.420 nan 0.000 0.274 321 P C 0.091 177.367 177.300 -0.040 0.000 1.260 321 P CA -0.376 62.582 63.100 -0.236 0.000 0.793 321 P CB 0.565 31.958 31.700 -0.512 0.000 1.048 322 I N 1.327 121.822 120.570 -0.125 0.000 2.775 322 I HA -0.093 4.077 4.170 0.000 0.000 0.290 322 I C 1.227 177.385 176.117 0.068 0.000 1.203 322 I CA 0.408 61.637 61.300 -0.118 0.000 1.433 322 I CB -0.079 37.765 38.000 -0.260 0.000 1.354 322 I HN 0.314 nan 8.210 nan 0.000 0.579 323 N N 9.349 128.065 118.700 0.026 0.000 2.406 323 N HA 0.083 4.823 4.740 0.000 0.000 0.265 323 N C -1.697 173.762 175.510 -0.085 0.000 1.203 323 N CA -1.590 51.470 53.050 0.016 0.000 0.945 323 N CB 0.945 39.426 38.487 -0.011 0.000 1.165 323 N HN 0.322 nan 8.380 nan 0.000 0.485 324 P HA 0.036 nan 4.420 nan 0.000 0.249 324 P C 0.468 177.751 177.300 -0.030 0.000 1.241 324 P CA 0.554 63.691 63.100 0.061 0.000 0.781 324 P CB 0.012 31.773 31.700 0.102 0.000 1.088 325 T N -3.720 110.618 114.554 -0.360 0.000 3.044 325 T HA 0.284 4.634 4.350 0.000 0.000 0.260 325 T C 0.418 174.969 174.700 -0.249 0.000 1.019 325 T CA -0.220 61.404 62.100 -0.793 0.000 0.921 325 T CB -0.303 67.915 68.868 -1.083 0.000 1.053 325 T HN -0.057 nan 8.240 nan 0.000 0.533 326 L N 2.110 123.302 121.223 -0.053 0.000 2.307 326 L HA 0.523 4.863 4.340 0.000 0.000 0.284 326 L C 0.714 177.677 176.870 0.156 0.000 1.023 326 L CA -1.114 53.748 54.840 0.036 0.000 0.810 326 L CB 1.459 43.511 42.059 -0.011 0.000 1.231 326 L HN -0.059 nan 8.230 nan 0.000 0.423 327 N N 0.757 119.576 118.700 0.199 0.000 2.166 327 N HA -0.152 4.588 4.740 0.000 0.000 0.186 327 N C 1.764 177.396 175.510 0.205 0.000 1.019 327 N CA 1.761 54.968 53.050 0.263 0.000 0.856 327 N CB -0.234 38.367 38.487 0.190 0.000 0.993 327 N HN 0.785 nan 8.380 nan 0.000 0.426 328 T N -2.327 112.302 114.554 0.125 0.000 2.897 328 T HA -0.087 4.263 4.350 0.000 0.000 0.271 328 T C 1.914 176.669 174.700 0.092 0.000 1.084 328 T CA 1.497 63.660 62.100 0.106 0.000 1.123 328 T CB -0.641 68.260 68.868 0.055 0.000 0.865 328 T HN 0.066 nan 8.240 nan 0.000 0.496 329 T N 0.855 115.412 114.554 0.005 0.000 2.770 329 T HA 0.028 4.378 4.350 0.000 0.000 0.263 329 T C 1.454 176.109 174.700 -0.075 0.000 1.039 329 T CA 1.228 63.263 62.100 -0.107 0.000 1.142 329 T CB -0.462 68.208 68.868 -0.330 0.000 0.868 329 T HN 0.522 nan 8.240 nan 0.000 0.435 330 Y N 1.918 122.325 120.300 0.178 0.000 2.263 330 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 330 Y C 2.987 178.978 175.900 0.153 0.000 1.130 330 Y CA 0.973 59.161 58.100 0.146 0.000 1.179 330 Y CB -0.705 37.807 38.460 0.087 0.000 0.998 330 Y HN 0.270 nan 8.280 nan 0.000 0.532 331 S N -0.339 115.529 115.700 0.279 0.000 2.383 331 S HA -0.233 4.237 4.470 0.000 0.000 0.227 331 S C 1.948 176.701 174.600 0.254 0.000 1.026 331 S CA 0.985 59.327 58.200 0.236 0.000 0.981 331 S CB -1.297 62.028 63.200 0.209 0.000 0.818 331 S HN 0.480 nan 8.310 nan 0.000 0.472 332 F N 2.616 122.636 119.950 0.117 0.000 2.113 332 F HA 0.110 4.637 4.527 0.000 0.000 0.297 332 F C 1.896 177.744 175.800 0.081 0.000 1.103 332 F CA 1.183 59.214 58.000 0.052 0.000 1.248 332 F CB -0.373 38.523 39.000 -0.173 0.000 0.999 332 F HN 0.116 nan 8.300 nan 0.000 0.475 333 L N -0.164 121.034 121.223 -0.042 0.000 2.131 333 L HA -0.198 4.142 4.340 0.000 0.000 0.210 333 L C 2.371 179.319 176.870 0.130 0.000 1.092 333 L CA 1.608 56.425 54.840 -0.038 0.000 0.759 333 L CB -1.108 41.103 42.059 0.253 0.000 0.903 333 L HN 0.204 nan 8.230 nan 0.000 0.435 334 T N -1.162 113.490 114.554 0.164 0.000 2.708 334 T HA -0.166 4.184 4.350 0.000 0.000 0.266 334 T C 1.901 176.680 174.700 0.132 0.000 1.037 334 T CA 1.963 64.167 62.100 0.173 0.000 1.146 334 T CB -0.175 68.786 68.868 0.155 0.000 0.865 334 T HN 0.347 nan 8.240 nan 0.000 0.435 335 T N 1.520 116.153 114.554 0.131 0.000 2.821 335 T HA 0.018 4.368 4.350 0.000 0.000 0.267 335 T C 1.536 176.312 174.700 0.127 0.000 1.046 335 T CA 0.704 62.892 62.100 0.147 0.000 1.139 335 T CB -0.406 68.617 68.868 0.257 0.000 0.871 335 T HN 0.332 nan 8.240 nan 0.000 0.454 336 F N 1.119 120.985 119.950 -0.139 0.000 2.113 336 F HA 0.021 4.548 4.527 0.000 0.000 0.297 336 F C 1.606 177.195 175.800 -0.351 0.000 1.103 336 F CA 1.033 58.828 58.000 -0.343 0.000 1.248 336 F CB -0.379 38.072 39.000 -0.914 0.000 0.999 336 F HN 0.069 nan 8.300 nan 0.000 0.475 337 F N 0.607 120.510 119.950 -0.079 0.000 2.407 337 F HA -0.026 4.501 4.527 0.000 0.000 0.299 337 F C 2.250 177.957 175.800 -0.154 0.000 1.097 337 F CA 1.087 58.992 58.000 -0.158 0.000 1.422 337 F CB -0.828 38.168 39.000 -0.006 0.000 1.067 337 F HN -0.078 nan 8.300 nan 0.000 0.539 338 K N 1.122 121.554 120.400 0.052 0.000 2.057 338 K HA -0.220 4.100 4.320 0.000 0.000 0.207 338 K C 2.041 178.610 176.600 -0.051 0.000 1.049 338 K CA 1.785 58.079 56.287 0.012 0.000 0.931 338 K CB -0.466 32.042 32.500 0.013 0.000 0.714 338 K HN 0.347 nan 8.250 nan 0.000 0.440 339 E N -0.081 120.045 120.200 -0.125 0.000 2.058 339 E HA -0.183 4.167 4.350 0.000 0.000 0.194 339 E C 1.804 178.303 176.600 -0.168 0.000 0.997 339 E CA 1.418 57.724 56.400 -0.158 0.000 0.801 339 E CB -0.062 29.512 29.700 -0.211 0.000 0.746 339 E HN 0.233 nan 8.360 nan 0.000 0.450 340 I N 1.885 122.275 120.570 -0.301 0.000 2.208 340 I HA -0.253 3.917 4.170 0.000 0.000 0.245 340 I C 2.744 178.896 176.117 0.059 0.000 1.097 340 I CA 1.674 62.878 61.300 -0.160 0.000 1.363 340 I CB -1.675 36.151 38.000 -0.289 0.000 1.051 340 I HN 0.249 nan 8.210 nan 0.000 0.413 341 S N 0.273 115.985 115.700 0.021 0.000 2.419 341 S HA -0.168 4.302 4.470 0.000 0.000 0.233 341 S C 1.717 176.317 174.600 0.000 0.000 1.016 341 S CA 1.092 59.306 58.200 0.023 0.000 0.974 341 S CB -0.415 62.787 63.200 0.004 0.000 0.786 341 S HN 0.558 nan 8.310 nan 0.000 0.492 342 E N 0.348 120.536 120.200 -0.020 0.000 2.250 342 E HA 0.099 4.449 4.350 0.000 0.000 0.192 342 E C 1.931 178.492 176.600 -0.065 0.000 0.986 342 E CA 0.588 56.965 56.400 -0.039 0.000 0.849 342 E CB 0.042 29.717 29.700 -0.042 0.000 0.797 342 E HN 0.384 nan 8.360 nan 0.000 0.482 343 V N 0.548 120.420 119.914 -0.070 0.000 2.407 343 V HA -0.073 4.047 4.120 0.000 0.000 0.245 343 V C 0.414 176.292 176.094 -0.360 0.000 1.041 343 V CA 1.051 63.231 62.300 -0.201 0.000 1.040 343 V CB -0.098 31.594 31.823 -0.220 0.000 0.671 343 V HN 0.079 nan 8.190 nan 0.000 0.455 344 F N 1.549 121.456 119.950 -0.072 0.000 2.385 344 F HA 0.400 4.927 4.527 0.000 0.000 0.360 344 F C -1.160 174.538 175.800 -0.170 0.000 1.122 344 F CA -2.240 55.706 58.000 -0.090 0.000 1.090 344 F CB 1.045 40.027 39.000 -0.030 0.000 1.150 344 F HN -0.000 nan 8.300 nan 0.000 0.472 345 P HA -0.091 nan 4.420 nan 0.000 0.231 345 P C 0.051 177.245 177.300 -0.176 0.000 1.168 345 P CA 0.465 63.355 63.100 -0.349 0.000 0.779 345 P CB 0.122 31.194 31.700 -1.047 0.000 0.844 346 D N 0.254 120.623 120.400 -0.052 0.000 2.472 346 D HA -0.098 4.542 4.640 0.000 0.000 0.237 346 D C 1.542 177.841 176.300 -0.001 0.000 1.141 346 D CA 0.207 54.222 54.000 0.025 0.000 0.875 346 D CB 0.602 41.461 40.800 0.099 0.000 1.192 346 D HN -0.054 nan 8.370 nan 0.000 0.450 347 Q N 2.009 121.797 119.800 -0.020 0.000 2.291 347 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 347 Q C -0.357 175.373 176.000 -0.449 0.000 0.976 347 Q CA 0.940 56.607 55.803 -0.227 0.000 0.875 347 Q CB 0.117 28.680 28.738 -0.292 0.000 0.927 347 Q HN 0.477 nan 8.270 nan 0.000 0.450 348 F N -0.331 119.597 119.950 -0.035 0.000 2.507 348 F HA 0.515 5.042 4.527 0.000 0.000 0.327 348 F C -0.198 175.554 175.800 -0.081 0.000 1.068 348 F CA -0.944 57.017 58.000 -0.065 0.000 0.965 348 F CB 1.430 40.388 39.000 -0.070 0.000 1.192 348 F HN -0.181 nan 8.300 nan 0.000 0.476 349 I N 1.977 122.600 120.570 0.089 0.000 2.447 349 I HA 0.185 4.355 4.170 0.000 0.000 0.287 349 I C -0.871 175.243 176.117 -0.004 0.000 1.023 349 I CA -0.680 60.627 61.300 0.012 0.000 1.083 349 I CB 1.524 39.502 38.000 -0.038 0.000 1.245 349 I HN 0.508 nan 8.210 nan 0.000 0.434 350 H N 7.308 126.302 119.070 -0.126 0.000 2.723 350 H HA 0.296 4.852 4.556 0.000 0.000 0.294 350 H C 0.298 175.585 175.328 -0.068 0.000 1.079 350 H CA 0.145 56.069 56.048 -0.206 0.000 1.411 350 H CB 1.419 30.928 29.762 -0.422 0.000 1.439 350 H HN 0.602 nan 8.280 nan 0.000 0.474 351 L N 4.301 125.565 121.223 0.068 0.000 2.558 351 L HA 0.111 4.451 4.340 0.000 0.000 0.225 351 L C 1.806 178.872 176.870 0.326 0.000 1.128 351 L CA 0.518 55.464 54.840 0.177 0.000 0.868 351 L CB -0.137 41.934 42.059 0.021 0.000 1.006 351 L HN 0.936 nan 8.230 nan 0.000 0.454 352 G N 0.946 110.003 108.800 0.429 0.000 2.557 352 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 352 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 352 G C 0.826 176.064 174.900 0.563 0.000 1.162 352 G CA 0.121 45.536 45.100 0.524 0.000 0.964 352 G HN 0.831 nan 8.290 nan 0.000 0.541 353 G N -0.328 108.794 108.800 0.536 0.000 2.131 353 G HA2 0.076 4.037 3.960 0.000 0.000 0.223 353 G HA3 0.076 4.037 3.960 0.000 0.000 0.223 353 G C 0.064 175.221 174.900 0.428 0.000 0.990 353 G CA 1.270 46.631 45.100 0.436 0.000 0.671 353 G HN 1.992 nan 8.290 nan 0.000 0.521 354 D N 0.337 120.993 120.400 0.426 0.000 2.294 354 D HA 0.400 5.040 4.640 0.000 0.000 0.250 354 D C 0.564 176.945 176.300 0.134 0.000 1.058 354 D CA -0.136 53.989 54.000 0.209 0.000 0.950 354 D CB 0.483 41.079 40.800 -0.340 0.000 1.158 354 D HN 0.467 nan 8.370 nan 0.000 0.453 355 E N -0.742 119.515 120.200 0.095 0.000 2.165 355 E HA -0.157 4.193 4.350 0.000 0.000 0.203 355 E C -0.532 175.953 176.600 -0.192 0.000 1.335 355 E CA 0.021 56.395 56.400 -0.043 0.000 0.708 355 E CB -1.228 28.441 29.700 -0.052 0.000 1.105 355 E HN 0.268 nan 8.360 nan 0.000 0.346 356 V N 2.135 121.919 119.914 -0.217 0.000 2.470 356 V HA -0.006 4.114 4.120 0.000 0.000 0.276 356 V C 0.928 176.662 176.094 -0.600 0.000 1.040 356 V CA 0.136 62.220 62.300 -0.361 0.000 1.008 356 V CB 0.958 32.642 31.823 -0.232 0.000 0.990 356 V HN 0.182 nan 8.190 nan 0.000 0.477 357 E N 4.928 124.803 120.200 -0.541 0.000 2.223 357 E HA 0.197 4.547 4.350 0.000 0.000 0.282 357 E C 0.358 176.677 176.600 -0.467 0.000 1.046 357 E CA -0.022 56.082 56.400 -0.494 0.000 0.857 357 E CB 0.835 30.317 29.700 -0.363 0.000 1.055 357 E HN 0.652 nan 8.360 nan 0.000 0.409 358 F N 1.506 121.260 119.950 -0.328 0.000 2.664 358 F HA 0.001 4.528 4.527 0.000 0.000 0.296 358 F C 2.034 177.621 175.800 -0.356 0.000 1.125 358 F CA -0.150 57.654 58.000 -0.326 0.000 1.444 358 F CB 0.230 39.131 39.000 -0.165 0.000 1.114 358 F HN 0.288 nan 8.300 nan 0.000 0.576 359 K N 0.258 120.590 120.400 -0.112 0.000 2.015 359 K HA -0.307 4.013 4.320 0.000 0.000 0.216 359 K C 2.196 178.739 176.600 -0.095 0.000 1.052 359 K CA 1.948 58.166 56.287 -0.116 0.000 0.937 359 K CB -0.888 31.549 32.500 -0.106 0.000 0.719 359 K HN 0.367 nan 8.250 nan 0.000 0.446 360 C N 0.374 119.614 119.300 -0.100 0.000 2.413 360 C HA -0.143 4.318 4.460 0.000 0.000 0.276 360 C C 2.357 177.425 174.990 0.130 0.000 1.248 360 C CA 0.502 59.502 59.018 -0.031 0.000 1.742 360 C CB -1.211 26.478 27.740 -0.085 0.000 2.017 360 C HN 0.550 nan 8.230 nan 0.000 0.481 361 W N 0.957 122.212 121.300 -0.074 0.000 2.333 361 W HA -0.058 4.602 4.660 0.000 0.000 0.316 361 W C 2.606 179.095 176.519 -0.050 0.000 1.215 361 W CA 1.634 58.966 57.345 -0.021 0.000 1.278 361 W CB -1.503 27.966 29.460 0.015 0.000 1.154 361 W HN 0.518 nan 8.180 nan 0.000 0.486 362 E N 0.307 120.411 120.200 -0.161 0.000 2.160 362 E HA -0.206 4.144 4.350 0.000 0.000 0.195 362 E C 2.171 178.825 176.600 0.090 0.000 0.991 362 E CA 2.018 58.329 56.400 -0.148 0.000 0.810 362 E CB -0.194 29.266 29.700 -0.401 0.000 0.742 362 E HN 0.154 nan 8.360 nan 0.000 0.466 363 S N 0.109 115.863 115.700 0.090 0.000 2.489 363 S HA -0.059 4.411 4.470 0.000 0.000 0.228 363 S C 0.875 175.632 174.600 0.262 0.000 0.995 363 S CA -0.105 58.185 58.200 0.150 0.000 0.934 363 S CB -0.164 63.116 63.200 0.132 0.000 0.771 363 S HN 0.147 nan 8.310 nan 0.000 0.522 364 N N 2.595 121.465 118.700 0.283 0.000 2.458 364 N HA 0.218 4.958 4.740 0.000 0.000 0.270 364 N C -2.112 173.502 175.510 0.173 0.000 1.102 364 N CA -1.638 51.609 53.050 0.328 0.000 0.967 364 N CB 1.624 40.291 38.487 0.301 0.000 1.078 364 N HN 0.031 nan 8.380 nan 0.000 0.471 365 P HA -0.100 nan 4.420 nan 0.000 0.214 365 P C 0.902 178.229 177.300 0.046 0.000 1.162 365 P CA 1.557 64.655 63.100 -0.003 0.000 0.879 365 P CB 0.359 31.989 31.700 -0.116 0.000 0.786 366 K N -0.621 119.817 120.400 0.065 0.000 2.097 366 K HA -0.077 4.243 4.320 0.000 0.000 0.206 366 K C 2.122 178.782 176.600 0.100 0.000 1.049 366 K CA 1.190 57.521 56.287 0.074 0.000 0.933 366 K CB -0.618 31.925 32.500 0.073 0.000 0.717 366 K HN 0.188 nan 8.250 nan 0.000 0.442 367 I N 1.127 121.763 120.570 0.111 0.000 2.439 367 I HA -0.237 3.933 4.170 0.000 0.000 0.251 367 I C 2.433 178.649 176.117 0.164 0.000 1.139 367 I CA 0.826 62.197 61.300 0.118 0.000 1.438 367 I CB -0.095 37.969 38.000 0.106 0.000 1.085 367 I HN 0.186 nan 8.210 nan 0.000 0.427 368 Q N 0.572 120.464 119.800 0.153 0.000 2.084 368 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 368 Q C 1.753 177.783 176.000 0.049 0.000 0.978 368 Q CA 1.475 57.351 55.803 0.123 0.000 0.844 368 Q CB -0.370 28.432 28.738 0.107 0.000 0.898 368 Q HN 0.518 nan 8.270 nan 0.000 0.426 369 D N -0.153 120.275 120.400 0.046 0.000 2.117 369 D HA -0.136 4.505 4.640 0.000 0.000 0.197 369 D C 1.734 178.017 176.300 -0.030 0.000 0.987 369 D CA 0.628 54.630 54.000 0.002 0.000 0.829 369 D CB -0.410 40.400 40.800 0.017 0.000 0.961 369 D HN 0.157 nan 8.370 nan 0.000 0.460 370 F N 1.274 121.152 119.950 -0.120 0.000 2.126 370 F HA -0.199 4.328 4.527 0.000 0.000 0.299 370 F C 2.288 177.908 175.800 -0.299 0.000 1.096 370 F CA 1.133 59.014 58.000 -0.197 0.000 1.255 370 F CB -0.067 38.827 39.000 -0.176 0.000 0.997 370 F HN -0.182 nan 8.300 nan 0.000 0.479 371 M N -0.210 119.329 119.600 -0.102 0.000 2.159 371 M HA -0.192 4.288 4.480 0.000 0.000 0.263 371 M C 2.329 178.432 176.300 -0.327 0.000 1.063 371 M CA 1.499 56.662 55.300 -0.229 0.000 1.110 371 M CB -1.278 31.221 32.600 -0.168 0.000 1.374 371 M HN 0.206 nan 8.290 nan 0.000 0.411 372 R N 0.296 120.650 120.500 -0.242 0.000 2.062 372 R HA -0.133 4.207 4.340 0.000 0.000 0.229 372 R C 2.106 178.221 176.300 -0.308 0.000 1.128 372 R CA 1.358 57.327 56.100 -0.219 0.000 0.960 372 R CB -0.025 30.194 30.300 -0.135 0.000 0.855 372 R HN 0.455 nan 8.270 nan 0.000 0.432 373 Q N -0.101 119.469 119.800 -0.384 0.000 2.170 373 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 373 Q C 1.543 177.188 176.000 -0.591 0.000 0.976 373 Q CA 1.093 56.635 55.803 -0.434 0.000 0.858 373 Q CB 0.165 28.635 28.738 -0.446 0.000 0.907 373 Q HN 0.119 nan 8.270 nan 0.000 0.433 374 K N -0.604 119.262 120.400 -0.891 0.000 2.426 374 K HA 0.077 4.398 4.320 0.000 0.000 0.193 374 K C 0.841 176.928 176.600 -0.854 0.000 1.028 374 K CA 0.734 56.329 56.287 -1.153 0.000 1.047 374 K CB 0.640 31.841 32.500 -2.166 0.000 0.821 374 K HN 0.342 nan 8.250 nan 0.000 0.513 375 G N 1.746 110.226 108.800 -0.533 0.000 2.246 375 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 375 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 375 G C 0.443 175.311 174.900 -0.054 0.000 1.055 375 G CA 0.014 44.966 45.100 -0.247 0.000 0.851 375 G HN 0.427 nan 8.290 nan 0.000 0.500 376 F N 0.351 120.164 119.950 -0.229 0.000 2.765 376 F HA 0.269 4.796 4.527 0.000 0.000 0.302 376 F C 2.284 177.946 175.800 -0.231 0.000 1.111 376 F CA 0.036 57.896 58.000 -0.233 0.000 1.359 376 F CB 0.247 39.065 39.000 -0.303 0.000 1.097 376 F HN 0.674 nan 8.300 nan 0.000 0.577 377 G N 1.747 110.531 108.800 -0.026 0.000 2.596 377 G HA2 -0.453 3.508 3.960 0.000 0.000 0.304 377 G HA3 -0.453 3.508 3.960 0.000 0.000 0.304 377 G C 0.819 175.649 174.900 -0.116 0.000 1.189 377 G CA 0.900 45.965 45.100 -0.059 0.000 0.986 377 G HN 0.337 nan 8.290 nan 0.000 0.548 378 T N -2.272 112.226 114.554 -0.093 0.000 3.132 378 T HA 0.435 4.785 4.350 0.000 0.000 0.274 378 T C 0.182 174.810 174.700 -0.119 0.000 1.011 378 T CA 1.048 63.100 62.100 -0.079 0.000 0.899 378 T CB 0.665 69.587 68.868 0.090 0.000 1.089 378 T HN 0.584 nan 8.240 nan 0.000 0.543 379 D N 0.987 121.268 120.400 -0.198 0.000 2.453 379 D HA 0.282 4.922 4.640 0.000 0.000 0.223 379 D C 0.144 176.235 176.300 -0.348 0.000 1.183 379 D CA -1.228 52.677 54.000 -0.159 0.000 0.933 379 D CB -0.261 40.468 40.800 -0.118 0.000 1.038 379 D HN 0.209 nan 8.370 nan 0.000 0.513 380 F N 1.928 121.712 119.950 -0.277 0.000 2.604 380 F HA 0.042 4.569 4.527 0.000 0.000 0.298 380 F C 2.149 177.568 175.800 -0.635 0.000 1.131 380 F CA 0.501 58.199 58.000 -0.504 0.000 1.457 380 F CB 0.014 38.572 39.000 -0.736 0.000 1.095 380 F HN 0.301 nan 8.300 nan 0.000 0.574 381 K N 0.377 120.599 120.400 -0.296 0.000 2.211 381 K HA -0.135 4.185 4.320 0.000 0.000 0.203 381 K C 1.850 178.404 176.600 -0.078 0.000 1.050 381 K CA 0.992 57.268 56.287 -0.019 0.000 0.945 381 K CB -0.106 32.457 32.500 0.106 0.000 0.732 381 K HN 0.266 nan 8.250 nan 0.000 0.451 382 K N 0.835 121.063 120.400 -0.286 0.000 2.155 382 K HA -0.038 4.282 4.320 0.000 0.000 0.203 382 K C 2.061 178.314 176.600 -0.577 0.000 1.052 382 K CA 0.636 56.587 56.287 -0.560 0.000 0.948 382 K CB 0.010 31.902 32.500 -1.013 0.000 0.728 382 K HN 0.125 nan 8.250 nan 0.000 0.448 383 L N 1.235 122.245 121.223 -0.355 0.000 2.072 383 L HA -0.170 4.170 4.340 0.000 0.000 0.205 383 L C 2.522 179.505 176.870 0.188 0.000 1.079 383 L CA 1.430 56.240 54.840 -0.050 0.000 0.752 383 L CB -0.194 41.775 42.059 -0.149 0.000 0.906 383 L HN 0.308 nan 8.230 nan 0.000 0.436 384 E N -0.537 119.842 120.200 0.299 0.000 2.051 384 E HA -0.212 4.138 4.350 0.000 0.000 0.192 384 E C 2.092 178.947 176.600 0.425 0.000 0.991 384 E CA 1.642 58.370 56.400 0.548 0.000 0.799 384 E CB 0.132 30.198 29.700 0.610 0.000 0.748 384 E HN 0.391 nan 8.360 nan 0.000 0.449 385 S N 0.288 116.137 115.700 0.248 0.000 2.368 385 S HA -0.157 4.313 4.470 0.000 0.000 0.225 385 S C 1.519 176.242 174.600 0.205 0.000 1.030 385 S CA 1.175 59.480 58.200 0.175 0.000 0.999 385 S CB -0.499 62.736 63.200 0.058 0.000 0.844 385 S HN 0.402 nan 8.310 nan 0.000 0.459 386 F N 1.514 121.515 119.950 0.084 0.000 2.069 386 F HA -0.216 4.311 4.527 0.000 0.000 0.298 386 F C 2.125 178.051 175.800 0.211 0.000 1.113 386 F CA 1.669 59.767 58.000 0.163 0.000 1.214 386 F CB -0.751 38.435 39.000 0.309 0.000 0.978 386 F HN 0.265 nan 8.300 nan 0.000 0.474 387 Y N 0.361 120.826 120.300 0.275 0.000 2.070 387 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 387 Y C 2.320 178.321 175.900 0.168 0.000 1.148 387 Y CA 2.118 60.373 58.100 0.258 0.000 1.125 387 Y CB -0.899 37.778 38.460 0.362 0.000 0.975 387 Y HN 0.164 nan 8.280 nan 0.000 0.492 388 I N 1.056 121.753 120.570 0.211 0.000 2.264 388 I HA -0.325 3.845 4.170 0.000 0.000 0.248 388 I C 2.191 178.259 176.117 -0.083 0.000 1.111 388 I CA 1.714 63.053 61.300 0.065 0.000 1.382 388 I CB -0.672 37.468 38.000 0.233 0.000 1.060 388 I HN 0.437 nan 8.210 nan 0.000 0.418 389 Q N -0.182 119.573 119.800 -0.075 0.000 2.170 389 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 389 Q C 2.177 178.057 176.000 -0.200 0.000 0.976 389 Q CA 1.518 57.253 55.803 -0.114 0.000 0.858 389 Q CB -0.143 28.545 28.738 -0.084 0.000 0.907 389 Q HN 0.501 nan 8.270 nan 0.000 0.433 390 K N -0.164 120.043 120.400 -0.321 0.000 2.103 390 K HA -0.069 4.251 4.320 0.000 0.000 0.204 390 K C 2.038 178.511 176.600 -0.211 0.000 1.052 390 K CA 0.958 57.030 56.287 -0.359 0.000 0.945 390 K CB 0.109 32.207 32.500 -0.670 0.000 0.722 390 K HN 0.014 nan 8.250 nan 0.000 0.443 391 V N 1.497 121.270 119.914 -0.234 0.000 2.307 391 V HA -0.218 3.902 4.120 0.000 0.000 0.245 391 V C 2.136 178.121 176.094 -0.182 0.000 1.045 391 V CA 1.255 63.446 62.300 -0.182 0.000 1.024 391 V CB -0.329 31.343 31.823 -0.253 0.000 0.651 391 V HN 0.231 nan 8.190 nan 0.000 0.449 392 L N 0.183 121.309 121.223 -0.163 0.000 2.081 392 L HA -0.202 4.138 4.340 0.000 0.000 0.212 392 L C 2.174 178.974 176.870 -0.118 0.000 1.080 392 L CA 1.947 56.707 54.840 -0.135 0.000 0.754 392 L CB -1.374 40.628 42.059 -0.094 0.000 0.893 392 L HN 0.370 nan 8.230 nan 0.000 0.433 393 D N -0.888 119.445 120.400 -0.112 0.000 2.144 393 D HA -0.121 4.519 4.640 0.000 0.000 0.200 393 D C 2.403 178.657 176.300 -0.076 0.000 0.978 393 D CA 0.919 54.866 54.000 -0.089 0.000 0.833 393 D CB 0.103 40.844 40.800 -0.099 0.000 0.961 393 D HN 0.318 nan 8.370 nan 0.000 0.470 394 I N 0.782 121.306 120.570 -0.077 0.000 2.179 394 I HA -0.229 3.941 4.170 0.000 0.000 0.242 394 I C 2.128 178.205 176.117 -0.067 0.000 1.088 394 I CA 0.509 61.786 61.300 -0.037 0.000 1.357 394 I CB -0.094 37.920 38.000 0.023 0.000 1.051 394 I HN -0.024 nan 8.210 nan 0.000 0.409 395 I N 1.361 121.845 120.570 -0.144 0.000 2.163 395 I HA -0.294 3.876 4.170 0.000 0.000 0.243 395 I C 2.872 178.923 176.117 -0.110 0.000 1.085 395 I CA 1.787 62.986 61.300 -0.168 0.000 1.347 395 I CB -1.782 36.073 38.000 -0.241 0.000 1.044 395 I HN 0.189 nan 8.210 nan 0.000 0.408 396 A N 0.608 123.372 122.820 -0.093 0.000 2.084 396 A HA -0.219 4.101 4.320 0.000 0.000 0.221 396 A C 2.249 179.801 177.584 -0.054 0.000 1.161 396 A CA 2.374 54.369 52.037 -0.070 0.000 0.653 396 A CB -1.084 17.884 19.000 -0.053 0.000 0.802 396 A HN 0.603 nan 8.150 nan 0.000 0.457 397 T N -2.280 112.247 114.554 -0.045 0.000 3.107 397 T HA 0.270 4.620 4.350 0.000 0.000 0.249 397 T C 0.993 175.677 174.700 -0.026 0.000 1.096 397 T CA 0.619 62.701 62.100 -0.029 0.000 1.012 397 T CB -0.504 68.354 68.868 -0.016 0.000 0.977 397 T HN 0.762 nan 8.240 nan 0.000 0.527 398 I N -1.654 118.894 120.570 -0.037 0.000 3.816 398 I HA 0.507 4.677 4.170 0.000 0.000 0.334 398 I C 0.220 176.307 176.117 -0.049 0.000 1.551 398 I CA -0.753 60.528 61.300 -0.031 0.000 1.153 398 I CB -0.675 37.316 38.000 -0.015 0.000 1.197 398 I HN 0.063 nan 8.210 nan 0.000 0.439 399 N N 2.053 120.716 118.700 -0.060 0.000 2.740 399 N HA -0.219 4.521 4.740 0.000 0.000 0.248 399 N C -0.713 174.726 175.510 -0.118 0.000 1.062 399 N CA 0.991 53.995 53.050 -0.077 0.000 0.704 399 N CB -0.773 37.681 38.487 -0.055 0.000 0.968 399 N HN 0.616 nan 8.380 nan 0.000 0.547 400 K N -0.820 119.494 120.400 -0.144 0.000 2.477 400 K HA 0.811 5.131 4.320 0.000 0.000 0.255 400 K C 0.251 176.692 176.600 -0.263 0.000 0.952 400 K CA -0.085 56.075 56.287 -0.211 0.000 0.826 400 K CB 1.694 34.103 32.500 -0.151 0.000 1.331 400 K HN 0.195 nan 8.250 nan 0.000 0.437 401 G N 0.093 108.619 108.800 -0.456 0.000 2.462 401 G HA2 0.527 4.487 3.960 0.000 0.000 0.319 401 G HA3 0.527 4.487 3.960 0.000 0.000 0.319 401 G C -0.938 173.933 174.900 -0.047 0.000 1.171 401 G CA -0.429 44.442 45.100 -0.382 0.000 0.920 401 G HN 0.419 nan 8.290 nan 0.000 0.499 402 S N -0.712 115.048 115.700 0.100 0.000 2.532 402 S HA 0.663 5.133 4.470 0.000 0.000 0.301 402 S C -0.479 174.117 174.600 -0.007 0.000 1.083 402 S CA -0.389 57.827 58.200 0.027 0.000 1.025 402 S CB 1.378 64.529 63.200 -0.082 0.000 1.056 402 S HN 0.447 nan 8.310 nan 0.000 0.494 403 I N 2.390 122.825 120.570 -0.224 0.000 2.545 403 I HA 0.627 4.797 4.170 0.000 0.000 0.292 403 I C -0.728 174.930 176.117 -0.765 0.000 1.040 403 I CA -1.047 59.940 61.300 -0.523 0.000 1.068 403 I CB 1.962 39.533 38.000 -0.716 0.000 1.251 403 I HN 0.454 nan 8.210 nan 0.000 0.424 404 V N 0.688 120.226 119.914 -0.627 0.000 3.078 404 V HA 0.572 4.692 4.120 0.000 0.000 0.311 404 V C -1.162 174.831 176.094 -0.168 0.000 1.138 404 V CA -0.993 61.075 62.300 -0.386 0.000 1.007 404 V CB 1.756 33.527 31.823 -0.088 0.000 1.045 404 V HN 0.763 nan 8.190 nan 0.000 0.432 405 W N 1.402 122.838 121.300 0.227 0.000 2.184 405 W HA 0.369 5.029 4.660 0.000 0.000 0.338 405 W C 2.098 178.811 176.519 0.322 0.000 1.257 405 W CA 0.332 57.889 57.345 0.353 0.000 1.243 405 W CB 0.976 30.644 29.460 0.347 0.000 1.122 405 W HN 0.922 nan 8.180 nan 0.000 0.585 406 Q N 0.234 120.431 119.800 0.661 0.000 2.173 406 Q HA -0.317 4.023 4.340 0.000 0.000 0.208 406 Q C 1.208 177.443 176.000 0.391 0.000 0.989 406 Q CA 2.251 58.296 55.803 0.403 0.000 0.872 406 Q CB -0.344 28.551 28.738 0.260 0.000 0.909 406 Q HN 0.602 nan 8.270 nan 0.000 0.420 407 E N 0.878 121.326 120.200 0.414 0.000 2.130 407 E HA -0.174 4.176 4.350 0.000 0.000 0.196 407 E C 2.042 178.808 176.600 0.277 0.000 0.998 407 E CA 1.616 58.200 56.400 0.306 0.000 0.806 407 E CB -0.237 29.644 29.700 0.301 0.000 0.738 407 E HN 0.235 nan 8.360 nan 0.000 0.459 408 V N 0.391 120.485 119.914 0.301 0.000 2.392 408 V HA -0.254 3.866 4.120 0.000 0.000 0.249 408 V C 1.871 178.079 176.094 0.190 0.000 1.059 408 V CA 1.919 64.361 62.300 0.236 0.000 1.051 408 V CB -0.424 31.520 31.823 0.202 0.000 0.658 408 V HN 0.292 nan 8.190 nan 0.000 0.455 409 F N 1.338 121.323 119.950 0.058 0.000 2.149 409 F HA -0.092 4.435 4.527 0.000 0.000 0.294 409 F C 2.192 178.028 175.800 0.060 0.000 1.095 409 F CA 1.764 59.771 58.000 0.011 0.000 1.276 409 F CB -0.344 38.647 39.000 -0.015 0.000 1.023 409 F HN 0.202 nan 8.300 nan 0.000 0.480 410 D N 0.234 120.706 120.400 0.121 0.000 2.144 410 D HA -0.161 4.479 4.640 0.000 0.000 0.199 410 D C 1.123 177.398 176.300 -0.042 0.000 0.984 410 D CA 1.386 55.383 54.000 -0.005 0.000 0.834 410 D CB -0.592 40.286 40.800 0.129 0.000 0.955 410 D HN 0.358 nan 8.370 nan 0.000 0.465 411 D N 0.778 121.204 120.400 0.044 0.000 2.344 411 D HA -0.006 4.634 4.640 0.000 0.000 0.242 411 D C 0.177 176.485 176.300 0.014 0.000 1.159 411 D CA 0.079 54.124 54.000 0.076 0.000 0.859 411 D CB 0.024 40.941 40.800 0.194 0.000 0.925 411 D HN -0.061 nan 8.370 nan 0.000 0.510 412 K N -0.860 119.488 120.400 -0.086 0.000 3.096 412 K HA -0.177 4.143 4.320 0.000 0.000 0.266 412 K C -0.002 176.569 176.600 -0.048 0.000 1.043 412 K CA 0.522 56.744 56.287 -0.109 0.000 0.758 412 K CB -2.397 30.056 32.500 -0.077 0.000 1.260 412 K HN 0.305 nan 8.250 nan 0.000 0.481 413 A N 1.052 123.860 122.820 -0.019 0.000 2.351 413 A HA 0.312 4.632 4.320 0.000 0.000 0.257 413 A C 0.363 177.954 177.584 0.013 0.000 1.087 413 A CA -0.186 51.863 52.037 0.019 0.000 0.798 413 A CB 0.386 19.418 19.000 0.054 0.000 1.033 413 A HN 0.231 nan 8.150 nan 0.000 0.488 414 K N 1.849 122.268 120.400 0.031 0.000 2.284 414 K HA 0.394 4.714 4.320 0.000 0.000 0.287 414 K C -1.127 175.505 176.600 0.055 0.000 1.081 414 K CA 0.264 56.586 56.287 0.059 0.000 0.910 414 K CB 0.431 32.965 32.500 0.057 0.000 1.088 414 K HN 0.536 nan 8.250 nan 0.000 0.478 415 L N 2.553 123.828 121.223 0.086 0.000 2.317 415 L HA 0.458 4.798 4.340 0.000 0.000 0.281 415 L C 0.389 177.402 176.870 0.239 0.000 1.024 415 L CA -0.941 53.915 54.840 0.027 0.000 0.810 415 L CB 1.625 43.455 42.059 -0.382 0.000 1.240 415 L HN 0.611 nan 8.230 nan 0.000 0.427 416 A N 4.295 127.215 122.820 0.166 0.000 2.386 416 A HA 0.569 4.889 4.320 0.000 0.000 0.248 416 A C -2.335 175.453 177.584 0.340 0.000 1.082 416 A CA -1.163 50.992 52.037 0.196 0.000 0.789 416 A CB -0.291 18.767 19.000 0.097 0.000 1.025 416 A HN 0.454 nan 8.150 nan 0.000 0.490 417 P HA 0.308 nan 4.420 nan 0.000 0.269 417 P C 1.017 178.447 177.300 0.217 0.000 1.209 417 P CA 1.705 64.935 63.100 0.217 0.000 0.776 417 P CB 0.684 32.426 31.700 0.069 0.000 0.876 418 G N 0.856 109.800 108.800 0.239 0.000 2.217 418 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 418 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 418 G C 0.279 175.318 174.900 0.231 0.000 0.990 418 G CA 0.109 45.333 45.100 0.207 0.000 0.627 418 G HN 0.612 nan 8.290 nan 0.000 0.522 419 T N 2.035 116.731 114.554 0.238 0.000 2.853 419 T HA 0.482 4.832 4.350 0.000 0.000 0.298 419 T C 0.836 175.545 174.700 0.016 0.000 0.978 419 T CA 0.283 62.429 62.100 0.076 0.000 1.152 419 T CB 1.102 69.915 68.868 -0.091 0.000 0.914 419 T HN 0.341 nan 8.240 nan 0.000 0.539 420 I N 3.250 123.767 120.570 -0.087 0.000 2.396 420 I HA 0.318 4.489 4.170 0.000 0.000 0.292 420 I C -0.088 175.873 176.117 -0.259 0.000 0.999 420 I CA -0.785 60.395 61.300 -0.199 0.000 1.310 420 I CB 1.305 39.084 38.000 -0.369 0.000 1.404 420 I HN 0.257 nan 8.210 nan 0.000 0.496 421 V N 5.741 125.512 119.914 -0.238 0.000 2.417 421 V HA 0.257 4.377 4.120 0.000 0.000 0.291 421 V C -0.074 175.919 176.094 -0.170 0.000 1.024 421 V CA -0.648 61.526 62.300 -0.211 0.000 0.861 421 V CB 1.639 33.305 31.823 -0.261 0.000 0.985 421 V HN 0.709 nan 8.190 nan 0.000 0.436 422 E N 3.710 123.874 120.200 -0.060 0.000 2.109 422 E HA 0.467 4.817 4.350 0.000 0.000 0.278 422 E C -1.192 175.627 176.600 0.364 0.000 0.954 422 E CA -0.502 55.950 56.400 0.087 0.000 0.779 422 E CB 1.652 31.398 29.700 0.078 0.000 1.093 422 E HN 0.509 nan 8.360 nan 0.000 0.401 423 V N 7.669 127.711 119.914 0.214 0.000 2.368 423 V HA 0.089 4.209 4.120 0.000 0.000 0.266 423 V C 0.561 176.837 176.094 0.304 0.000 1.045 423 V CA -0.227 62.189 62.300 0.193 0.000 0.899 423 V CB 0.131 31.964 31.823 0.017 0.000 1.006 423 V HN 0.832 nan 8.190 nan 0.000 0.470 424 W N 3.514 124.926 121.300 0.187 0.000 2.873 424 W HA 0.349 5.009 4.660 0.000 0.000 0.282 424 W C 0.150 176.617 176.519 -0.088 0.000 1.118 424 W CA -0.687 56.742 57.345 0.140 0.000 1.480 424 W CB 0.161 29.741 29.460 0.200 0.000 0.954 424 W HN 0.311 nan 8.180 nan 0.000 0.591 425 K N 2.814 122.691 120.400 -0.872 0.000 2.379 425 K HA -0.031 4.289 4.320 0.000 0.000 0.284 425 K C 0.714 177.102 176.600 -0.353 0.000 1.044 425 K CA 0.105 55.861 56.287 -0.886 0.000 0.974 425 K CB 1.391 33.334 32.500 -0.927 0.000 0.962 425 K HN -0.246 nan 8.250 nan 0.000 0.474 426 D N 1.767 121.998 120.400 -0.280 0.000 2.144 426 D HA -0.112 4.529 4.640 0.000 0.000 0.200 426 D C 0.074 176.393 176.300 0.032 0.000 0.978 426 D CA 0.726 54.687 54.000 -0.065 0.000 0.833 426 D CB 0.091 40.834 40.800 -0.095 0.000 0.961 426 D HN 0.518 nan 8.370 nan 0.000 0.470 427 S N -0.045 115.606 115.700 -0.080 0.000 2.506 427 S HA 0.336 4.806 4.470 0.000 0.000 0.291 427 S C 0.689 175.249 174.600 -0.066 0.000 1.230 427 S CA 0.027 58.184 58.200 -0.072 0.000 1.107 427 S CB 0.389 63.530 63.200 -0.099 0.000 0.942 427 S HN 0.589 nan 8.310 nan 0.000 0.502 428 A N 2.586 125.352 122.820 -0.089 0.000 2.466 428 A HA -0.209 4.111 4.320 0.000 0.000 0.295 428 A C 0.502 178.011 177.584 -0.125 0.000 1.465 428 A CA 1.109 53.063 52.037 -0.138 0.000 0.744 428 A CB -2.758 16.188 19.000 -0.089 0.000 1.098 428 A HN 1.872 nan 8.150 nan 0.000 0.402 429 Y N -1.906 118.336 120.300 -0.096 0.000 2.395 429 Y HA 0.221 4.771 4.550 0.000 0.000 0.293 429 Y C -0.576 175.265 175.900 -0.098 0.000 1.123 429 Y CA 0.330 58.364 58.100 -0.111 0.000 1.227 429 Y CB -1.474 36.909 38.460 -0.129 0.000 1.012 429 Y HN 0.386 nan 8.280 nan 0.000 0.552 430 P HA -0.178 nan 4.420 nan 0.000 0.216 430 P C 1.394 178.662 177.300 -0.053 0.000 1.150 430 P CA 2.292 65.258 63.100 -0.225 0.000 0.837 430 P CB 0.017 31.559 31.700 -0.263 0.000 0.786 431 E N -0.257 119.907 120.200 -0.060 0.000 2.106 431 E HA -0.238 4.112 4.350 0.000 0.000 0.192 431 E C 1.978 178.588 176.600 0.017 0.000 0.984 431 E CA 0.880 57.285 56.400 0.008 0.000 0.806 431 E CB -0.129 29.569 29.700 -0.004 0.000 0.750 431 E HN 0.065 nan 8.360 nan 0.000 0.458 432 E N 0.562 120.759 120.200 -0.005 0.000 2.153 432 E HA -0.157 4.194 4.350 0.000 0.000 0.194 432 E C 1.989 178.544 176.600 -0.075 0.000 0.988 432 E CA 0.893 57.298 56.400 0.008 0.000 0.811 432 E CB -0.180 29.526 29.700 0.010 0.000 0.746 432 E HN 0.314 nan 8.360 nan 0.000 0.466 433 L N -0.077 121.043 121.223 -0.172 0.000 2.046 433 L HA -0.157 4.184 4.340 0.000 0.000 0.208 433 L C 2.478 179.167 176.870 -0.301 0.000 1.077 433 L CA 1.358 55.934 54.840 -0.440 0.000 0.747 433 L CB -0.493 40.940 42.059 -1.044 0.000 0.896 433 L HN 0.137 nan 8.230 nan 0.000 0.432 434 S N -0.264 115.425 115.700 -0.018 0.000 2.348 434 S HA -0.160 4.310 4.470 0.000 0.000 0.221 434 S C 2.003 176.690 174.600 0.145 0.000 1.033 434 S CA 1.123 59.468 58.200 0.241 0.000 1.010 434 S CB -0.280 63.075 63.200 0.259 0.000 0.891 434 S HN 0.354 nan 8.310 nan 0.000 0.442 435 R N 0.567 121.139 120.500 0.119 0.000 2.096 435 R HA -0.092 4.248 4.340 0.000 0.000 0.240 435 R C 2.302 178.700 176.300 0.163 0.000 1.139 435 R CA 1.524 57.739 56.100 0.192 0.000 0.952 435 R CB -0.958 29.506 30.300 0.274 0.000 0.854 435 R HN 0.266 nan 8.270 nan 0.000 0.436 436 V N 1.020 120.870 119.914 -0.107 0.000 2.261 436 V HA -0.266 3.854 4.120 0.000 0.000 0.246 436 V C 2.661 178.723 176.094 -0.053 0.000 1.047 436 V CA 2.422 64.490 62.300 -0.386 0.000 1.015 436 V CB -0.898 30.622 31.823 -0.506 0.000 0.642 436 V HN 0.593 nan 8.190 nan 0.000 0.446 437 T N -1.152 113.407 114.554 0.009 0.000 2.867 437 T HA -0.084 4.266 4.350 0.000 0.000 0.268 437 T C 1.923 176.679 174.700 0.093 0.000 1.057 437 T CA 1.308 63.460 62.100 0.088 0.000 1.136 437 T CB -0.458 68.532 68.868 0.204 0.000 0.874 437 T HN 0.462 nan 8.240 nan 0.000 0.466 438 A N 2.002 124.893 122.820 0.119 0.000 1.883 438 A HA -0.048 4.272 4.320 0.000 0.000 0.217 438 A C 2.586 180.216 177.584 0.076 0.000 1.186 438 A CA 1.916 54.017 52.037 0.107 0.000 0.624 438 A CB -1.132 17.946 19.000 0.131 0.000 0.822 438 A HN 0.534 nan 8.150 nan 0.000 0.444 439 S N -1.281 114.493 115.700 0.124 0.000 2.603 439 S HA 0.295 4.766 4.470 0.000 0.000 0.229 439 S C 1.386 175.854 174.600 -0.221 0.000 0.972 439 S CA 0.953 59.203 58.200 0.084 0.000 0.935 439 S CB -0.364 63.088 63.200 0.420 0.000 0.769 439 S HN 1.698 nan 8.310 nan 0.000 0.536 440 G N 0.751 109.452 108.800 -0.164 0.000 2.143 440 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 440 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 440 G C -0.131 174.560 174.900 -0.349 0.000 0.991 440 G CA -0.264 44.683 45.100 -0.254 0.000 0.689 440 G HN 0.424 nan 8.290 nan 0.000 0.522 441 F N 0.642 120.594 119.950 0.003 0.000 2.399 441 F HA 0.561 5.088 4.527 0.000 0.000 0.334 441 F C -1.697 174.061 175.800 -0.071 0.000 1.097 441 F CA -2.776 55.204 58.000 -0.034 0.000 1.076 441 F CB 1.431 40.389 39.000 -0.069 0.000 1.162 441 F HN -0.184 nan 8.300 nan 0.000 0.495 442 P HA 0.136 nan 4.420 nan 0.000 0.268 442 P C -1.011 176.234 177.300 -0.092 0.000 1.205 442 P CA 0.017 63.121 63.100 0.007 0.000 0.771 442 P CB 1.076 32.767 31.700 -0.014 0.000 0.858 443 V N 4.935 124.741 119.914 -0.179 0.000 2.789 443 V HA 0.544 4.664 4.120 0.000 0.000 0.311 443 V C -0.933 174.841 176.094 -0.533 0.000 1.073 443 V CA -0.893 61.227 62.300 -0.299 0.000 0.921 443 V CB 1.667 33.340 31.823 -0.250 0.000 1.009 443 V HN 0.314 nan 8.190 nan 0.000 0.426 444 I N 5.929 126.210 120.570 -0.480 0.000 2.465 444 I HA 0.449 4.620 4.170 0.000 0.000 0.291 444 I C -1.065 174.861 176.117 -0.318 0.000 1.014 444 I CA -0.789 60.187 61.300 -0.541 0.000 1.093 444 I CB 1.922 39.609 38.000 -0.522 0.000 1.267 444 I HN 0.460 nan 8.210 nan 0.000 0.431 445 L N 6.108 127.163 121.223 -0.280 0.000 2.282 445 L HA 0.431 4.771 4.340 0.000 0.000 0.288 445 L C 0.680 177.669 176.870 0.199 0.000 1.033 445 L CA 0.601 55.427 54.840 -0.023 0.000 0.807 445 L CB 1.480 43.577 42.059 0.064 0.000 1.209 445 L HN 0.718 nan 8.230 nan 0.000 0.423 446 S N 2.793 118.634 115.700 0.235 0.000 2.631 446 S HA 0.222 4.692 4.470 0.000 0.000 0.246 446 S C 1.667 176.474 174.600 0.344 0.000 1.068 446 S CA 0.232 58.692 58.200 0.433 0.000 0.995 446 S CB -0.120 63.416 63.200 0.560 0.000 0.944 446 S HN 0.731 nan 8.310 nan 0.000 0.529 447 A N 3.735 126.590 122.820 0.058 0.000 1.909 447 A HA -0.084 4.236 4.320 0.000 0.000 0.221 447 A C 0.215 177.656 177.584 -0.239 0.000 1.223 447 A CA 2.288 54.220 52.037 -0.175 0.000 0.658 447 A CB -1.958 16.749 19.000 -0.488 0.000 0.831 447 A HN 0.655 nan 8.150 nan 0.000 0.462 448 P HA 0.018 nan 4.420 nan 0.000 0.255 448 P C -0.479 176.784 177.300 -0.063 0.000 1.248 448 P CA 0.321 63.205 63.100 -0.361 0.000 0.807 448 P CB 0.068 31.372 31.700 -0.660 0.000 1.150 449 W N -0.126 121.298 121.300 0.208 0.000 1.639 449 W HA 0.277 4.937 4.660 0.000 0.000 0.307 449 W C -0.671 175.905 176.519 0.095 0.000 0.809 449 W CA -0.787 56.593 57.345 0.059 0.000 2.583 449 W CB -0.484 28.979 29.460 0.004 0.000 2.213 449 W HN -0.102 nan 8.180 nan 0.000 0.549 450 Y N 1.502 121.919 120.300 0.194 0.000 2.714 450 Y HA 0.121 4.672 4.550 0.000 0.000 0.333 450 Y C 1.271 177.247 175.900 0.128 0.000 1.220 450 Y CA -0.558 57.655 58.100 0.188 0.000 1.513 450 Y CB -0.025 38.579 38.460 0.240 0.000 1.435 450 Y HN -0.116 nan 8.280 nan 0.000 0.489 451 L N 1.495 122.719 121.223 0.002 0.000 2.450 451 L HA -0.187 4.154 4.340 0.000 0.000 0.224 451 L C 2.014 178.928 176.870 0.074 0.000 1.149 451 L CA 1.208 56.031 54.840 -0.028 0.000 0.816 451 L CB -0.458 41.470 42.059 -0.218 0.000 0.932 451 L HN 0.547 nan 8.230 nan 0.000 0.449 452 D N -0.586 119.881 120.400 0.111 0.000 2.269 452 D HA -0.157 4.483 4.640 0.000 0.000 0.208 452 D C 0.932 177.366 176.300 0.224 0.000 0.963 452 D CA 0.420 54.520 54.000 0.167 0.000 0.864 452 D CB -0.135 40.801 40.800 0.227 0.000 0.936 452 D HN 0.294 nan 8.370 nan 0.000 0.505 453 L N 2.664 124.048 121.223 0.268 0.000 2.399 453 L HA 0.295 4.636 4.340 0.000 0.000 0.257 453 L C 0.735 177.740 176.870 0.224 0.000 1.236 453 L CA -0.666 54.320 54.840 0.242 0.000 1.144 453 L CB -0.260 41.961 42.059 0.269 0.000 1.379 453 L HN 0.029 nan 8.230 nan 0.000 0.414 454 I N -0.238 120.435 120.570 0.173 0.000 2.882 454 I HA 0.547 4.717 4.170 0.000 0.000 0.286 454 I C 0.478 176.675 176.117 0.134 0.000 1.139 454 I CA 0.068 61.464 61.300 0.160 0.000 1.379 454 I CB 1.324 39.397 38.000 0.121 0.000 1.410 454 I HN 0.516 nan 8.210 nan 0.000 0.594 455 S N 3.282 119.064 115.700 0.136 0.000 2.625 455 S HA 0.403 4.873 4.470 0.000 0.000 0.271 455 S C -0.961 173.735 174.600 0.159 0.000 1.161 455 S CA -0.845 57.433 58.200 0.130 0.000 0.820 455 S CB 1.065 64.327 63.200 0.103 0.000 1.137 455 S HN 0.744 nan 8.310 nan 0.000 0.470 456 Y N 1.813 122.140 120.300 0.044 0.000 2.411 456 Y HA 0.496 5.046 4.550 0.000 0.000 0.333 456 Y C 0.901 176.834 175.900 0.055 0.000 1.186 456 Y CA 1.750 59.880 58.100 0.050 0.000 1.381 456 Y CB 0.004 38.487 38.460 0.038 0.000 1.273 456 Y HN 1.654 nan 8.280 nan 0.000 0.546 457 G N 4.399 112.762 108.800 -0.729 0.000 2.587 457 G HA2 -0.216 3.744 3.960 0.000 0.000 0.212 457 G HA3 -0.216 3.744 3.960 0.000 0.000 0.212 457 G C -0.765 174.043 174.900 -0.154 0.000 1.327 457 G CA -0.354 44.417 45.100 -0.548 0.000 0.898 457 G HN 0.755 nan 8.290 nan 0.000 0.551 458 Q N 1.263 121.005 119.800 -0.096 0.000 3.223 458 Q HA 0.133 4.473 4.340 0.000 0.000 0.299 458 Q C 1.122 177.017 176.000 -0.174 0.000 1.385 458 Q CA 0.509 56.314 55.803 0.004 0.000 0.942 458 Q CB -0.081 28.629 28.738 -0.046 0.000 1.748 458 Q HN 0.633 nan 8.270 nan 0.000 0.523 459 D N 0.105 120.463 120.400 -0.071 0.000 2.378 459 D HA -0.200 4.441 4.640 0.000 0.000 0.222 459 D C 1.372 177.496 176.300 -0.293 0.000 0.980 459 D CA 0.269 54.137 54.000 -0.220 0.000 0.907 459 D CB -0.367 40.334 40.800 -0.166 0.000 0.899 459 D HN 0.668 nan 8.370 nan 0.000 0.527 460 W N 1.585 122.884 121.300 -0.002 0.000 2.425 460 W HA 0.002 4.662 4.660 0.000 0.000 0.277 460 W C 1.435 178.078 176.519 0.205 0.000 1.231 460 W CA 0.056 57.517 57.345 0.194 0.000 1.248 460 W CB -0.778 28.800 29.460 0.197 0.000 1.117 460 W HN -0.052 nan 8.180 nan 0.000 0.568 461 R N 1.704 121.699 120.500 -0.841 0.000 2.081 461 R HA -0.165 4.175 4.340 0.000 0.000 0.235 461 R C 2.458 178.656 176.300 -0.171 0.000 1.131 461 R CA 2.406 58.035 56.100 -0.785 0.000 0.960 461 R CB -0.564 29.189 30.300 -0.912 0.000 0.856 461 R HN 0.272 nan 8.270 nan 0.000 0.436 462 K N -0.036 120.234 120.400 -0.216 0.000 2.148 462 K HA -0.151 4.170 4.320 0.000 0.000 0.204 462 K C 1.400 178.090 176.600 0.150 0.000 1.050 462 K CA 1.428 57.663 56.287 -0.087 0.000 0.942 462 K CB -0.233 32.153 32.500 -0.190 0.000 0.724 462 K HN 0.129 nan 8.250 nan 0.000 0.446 463 Y N 0.123 120.643 120.300 0.367 0.000 2.263 463 Y HA -0.126 4.424 4.550 0.000 0.000 0.292 463 Y C 2.372 178.672 175.900 0.666 0.000 1.130 463 Y CA 0.599 59.071 58.100 0.619 0.000 1.179 463 Y CB -1.019 37.791 38.460 0.583 0.000 0.998 463 Y HN 0.146 nan 8.280 nan 0.000 0.532 464 Y N 0.986 121.623 120.300 0.562 0.000 2.200 464 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 464 Y C 2.138 178.264 175.900 0.376 0.000 1.137 464 Y CA 1.585 59.987 58.100 0.503 0.000 1.163 464 Y CB -0.111 38.685 38.460 0.560 0.000 0.988 464 Y HN -0.050 nan 8.280 nan 0.000 0.518 465 K N 0.024 120.604 120.400 0.301 0.000 2.283 465 K HA -0.029 4.291 4.320 0.000 0.000 0.202 465 K C 0.438 177.126 176.600 0.146 0.000 1.048 465 K CA 0.354 56.732 56.287 0.153 0.000 0.948 465 K CB -0.156 32.419 32.500 0.125 0.000 0.742 465 K HN 0.027 nan 8.250 nan 0.000 0.458 466 V N 2.322 122.388 119.914 0.254 0.000 2.814 466 V HA -0.107 4.013 4.120 0.000 0.000 0.307 466 V C 0.238 176.454 176.094 0.204 0.000 1.089 466 V CA 0.496 62.932 62.300 0.228 0.000 1.212 466 V CB 0.733 32.718 31.823 0.270 0.000 0.912 466 V HN 0.217 nan 8.190 nan 0.000 0.497 467 E N 6.864 127.150 120.200 0.143 0.000 2.331 467 E HA 0.406 4.756 4.350 0.000 0.000 0.243 467 E C -2.062 174.600 176.600 0.103 0.000 0.925 467 E CA -2.409 54.063 56.400 0.120 0.000 0.760 467 E CB 1.774 31.514 29.700 0.066 0.000 1.254 467 E HN 0.298 nan 8.360 nan 0.000 0.419 468 P HA -0.140 nan 4.420 nan 0.000 0.216 468 P C 0.877 178.097 177.300 -0.133 0.000 1.150 468 P CA 1.023 64.076 63.100 -0.078 0.000 0.843 468 P CB 0.216 31.741 31.700 -0.291 0.000 0.787 469 L N -0.969 120.184 121.223 -0.116 0.000 2.650 469 L HA 0.030 4.370 4.340 0.000 0.000 0.235 469 L C 0.030 176.842 176.870 -0.097 0.000 1.149 469 L CA 0.408 55.203 54.840 -0.074 0.000 0.887 469 L CB -0.728 41.268 42.059 -0.105 0.000 1.021 469 L HN -0.113 nan 8.230 nan 0.000 0.441 470 D N 1.727 122.162 120.400 0.058 0.000 2.517 470 D HA 0.303 4.943 4.640 0.000 0.000 0.220 470 D C -0.467 175.912 176.300 0.131 0.000 1.158 470 D CA 0.290 54.299 54.000 0.015 0.000 0.992 470 D CB -0.152 40.658 40.800 0.017 0.000 1.058 470 D HN 0.090 nan 8.370 nan 0.000 0.516 471 F N -2.006 117.914 119.950 -0.050 0.000 2.665 471 F HA 0.562 5.089 4.527 0.000 0.000 0.308 471 F C 0.219 176.006 175.800 -0.021 0.000 1.112 471 F CA -1.720 56.255 58.000 -0.042 0.000 0.972 471 F CB 0.587 39.577 39.000 -0.016 0.000 1.295 471 F HN 0.017 nan 8.300 nan 0.000 0.440 472 G N 0.741 109.568 108.800 0.045 0.000 2.313 472 G HA2 0.486 4.446 3.960 0.000 0.000 0.250 472 G HA3 0.486 4.446 3.960 0.000 0.000 0.250 472 G C -0.088 174.790 174.900 -0.037 0.000 1.281 472 G CA 0.274 45.355 45.100 -0.032 0.000 0.917 472 G HN 1.619 nan 8.290 nan 0.000 0.501 473 G N 0.753 109.470 108.800 -0.138 0.000 2.355 473 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 473 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 473 G C -0.235 174.605 174.900 -0.099 0.000 1.507 473 G CA 0.054 45.105 45.100 -0.081 0.000 0.823 473 G HN 1.114 nan 8.290 nan 0.000 0.569 474 T N -1.594 112.941 114.554 -0.033 0.000 2.754 474 T HA 0.334 4.684 4.350 0.000 0.000 0.286 474 T C 1.303 175.982 174.700 -0.035 0.000 0.997 474 T CA 0.177 62.260 62.100 -0.029 0.000 0.982 474 T CB 1.392 70.259 68.868 -0.001 0.000 1.027 474 T HN 0.543 nan 8.240 nan 0.000 0.529 475 Q N -0.061 119.724 119.800 -0.026 0.000 2.119 475 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 475 Q C 2.386 178.397 176.000 0.018 0.000 0.972 475 Q CA 1.227 57.020 55.803 -0.016 0.000 0.847 475 Q CB -0.134 28.595 28.738 -0.015 0.000 0.903 475 Q HN 0.653 nan 8.270 nan 0.000 0.433 476 K N 0.605 121.018 120.400 0.022 0.000 2.147 476 K HA -0.181 4.139 4.320 0.000 0.000 0.205 476 K C 2.065 178.705 176.600 0.067 0.000 1.049 476 K CA 1.022 57.332 56.287 0.039 0.000 0.936 476 K CB -0.018 32.498 32.500 0.027 0.000 0.722 476 K HN 0.261 nan 8.250 nan 0.000 0.446 477 Q N 0.718 120.562 119.800 0.073 0.000 2.016 477 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 477 Q C 1.877 178.002 176.000 0.208 0.000 0.978 477 Q CA 1.159 57.042 55.803 0.134 0.000 0.833 477 Q CB 0.185 29.009 28.738 0.143 0.000 0.895 477 Q HN 0.047 nan 8.270 nan 0.000 0.427 478 K N 0.698 121.182 120.400 0.140 0.000 2.218 478 K HA -0.198 4.122 4.320 0.000 0.000 0.205 478 K C 1.789 178.544 176.600 0.260 0.000 1.046 478 K CA 1.306 57.703 56.287 0.184 0.000 0.933 478 K CB -0.203 32.295 32.500 -0.003 0.000 0.728 478 K HN 0.421 nan 8.250 nan 0.000 0.454 479 Q N 0.095 120.003 119.800 0.180 0.000 2.369 479 Q HA 0.032 4.372 4.340 0.000 0.000 0.206 479 Q C 1.880 177.998 176.000 0.197 0.000 0.963 479 Q CA 0.439 56.346 55.803 0.174 0.000 0.894 479 Q CB 0.006 28.807 28.738 0.105 0.000 0.965 479 Q HN 0.278 nan 8.270 nan 0.000 0.475 480 L N -0.283 121.062 121.223 0.203 0.000 2.478 480 L HA 0.039 4.379 4.340 0.000 0.000 0.223 480 L C 0.548 177.520 176.870 0.170 0.000 1.140 480 L CA -0.136 54.798 54.840 0.156 0.000 0.842 480 L CB 0.066 42.198 42.059 0.121 0.000 0.953 480 L HN 0.147 nan 8.230 nan 0.000 0.452 481 F N 1.678 121.709 119.950 0.134 0.000 2.438 481 F HA 0.154 4.682 4.527 0.000 0.000 0.360 481 F C 1.275 177.132 175.800 0.096 0.000 1.118 481 F CA -0.433 57.617 58.000 0.084 0.000 1.164 481 F CB 0.562 39.662 39.000 0.168 0.000 1.131 481 F HN -0.046 nan 8.300 nan 0.000 0.527 482 I N 2.925 123.403 120.570 -0.153 0.000 3.956 482 I HA 0.613 4.783 4.170 0.000 0.000 0.333 482 I C 0.758 176.877 176.117 0.003 0.000 1.302 482 I CA 0.398 61.714 61.300 0.026 0.000 1.122 482 I CB -0.337 37.641 38.000 -0.037 0.000 1.013 482 I HN 0.674 nan 8.210 nan 0.000 0.405 483 G N 0.449 108.998 108.800 -0.418 0.000 2.334 483 G HA2 0.418 4.378 3.960 0.000 0.000 0.249 483 G HA3 0.418 4.378 3.960 0.000 0.000 0.249 483 G C -0.877 173.872 174.900 -0.250 0.000 1.327 483 G CA -0.267 44.716 45.100 -0.195 0.000 0.979 483 G HN 0.611 nan 8.290 nan 0.000 0.471 484 G N -1.320 107.534 108.800 0.089 0.000 2.606 484 G HA2 0.706 4.666 3.960 0.000 0.000 0.300 484 G HA3 0.706 4.666 3.960 0.000 0.000 0.300 484 G C -1.824 173.257 174.900 0.302 0.000 1.360 484 G CA -0.166 45.077 45.100 0.239 0.000 0.783 484 G HN 0.756 nan 8.290 nan 0.000 0.484 485 E N -0.938 119.471 120.200 0.350 0.000 2.331 485 E HA 0.560 4.911 4.350 0.000 0.000 0.275 485 E C -0.691 176.036 176.600 0.210 0.000 0.895 485 E CA -0.988 55.572 56.400 0.266 0.000 0.753 485 E CB 2.630 32.485 29.700 0.260 0.000 1.216 485 E HN 0.745 nan 8.360 nan 0.000 0.434 486 A N 1.765 124.594 122.820 0.015 0.000 2.289 486 A HA 0.489 4.810 4.320 0.000 0.000 0.298 486 A C -0.431 177.009 177.584 -0.239 0.000 1.208 486 A CA -0.450 51.517 52.037 -0.117 0.000 0.845 486 A CB 0.180 19.009 19.000 -0.285 0.000 1.125 486 A HN 0.674 nan 8.150 nan 0.000 0.517 487 C N 2.525 121.651 119.300 -0.290 0.000 2.329 487 C HA 0.564 5.024 4.460 0.000 0.000 0.329 487 C C 0.100 174.753 174.990 -0.561 0.000 1.275 487 C CA -0.329 58.341 59.018 -0.580 0.000 1.726 487 C CB 0.517 27.759 27.740 -0.830 0.000 2.291 487 C HN 0.802 nan 8.230 nan 0.000 0.514 488 L N 3.947 124.800 121.223 -0.616 0.000 2.581 488 L HA 0.453 4.793 4.340 0.000 0.000 0.241 488 L C -0.560 176.086 176.870 -0.373 0.000 1.265 488 L CA -0.183 54.421 54.840 -0.392 0.000 0.954 488 L CB -0.315 41.541 42.059 -0.339 0.000 1.269 488 L HN 0.783 nan 8.230 nan 0.000 0.475 489 W N 1.578 122.729 121.300 -0.249 0.000 2.187 489 W HA 0.316 4.977 4.660 0.000 0.000 0.348 489 W C 1.560 178.016 176.519 -0.106 0.000 1.282 489 W CA 0.480 57.689 57.345 -0.227 0.000 1.271 489 W CB 0.632 29.940 29.460 -0.253 0.000 1.170 489 W HN 0.568 nan 8.180 nan 0.000 0.583 490 G N 0.498 109.401 108.800 0.172 0.000 3.233 490 G HA2 -0.020 3.940 3.960 0.000 0.000 0.234 490 G HA3 -0.020 3.940 3.960 0.000 0.000 0.234 490 G C 0.951 175.961 174.900 0.182 0.000 1.137 490 G CA -0.131 45.072 45.100 0.170 0.000 0.763 490 G HN 0.486 nan 8.290 nan 0.000 0.549 491 E N 0.221 120.408 120.200 -0.021 0.000 2.147 491 E HA -0.186 4.164 4.350 0.000 0.000 0.199 491 E C 0.665 177.003 176.600 -0.437 0.000 1.005 491 E CA 1.415 57.601 56.400 -0.357 0.000 0.810 491 E CB -0.253 29.013 29.700 -0.723 0.000 0.736 491 E HN 0.727 nan 8.360 nan 0.000 0.460 492 Y N -1.439 118.989 120.300 0.214 0.000 2.660 492 Y HA 0.343 4.893 4.550 0.000 0.000 0.254 492 Y C -0.455 175.454 175.900 0.015 0.000 1.176 492 Y CA -0.603 57.577 58.100 0.132 0.000 1.195 492 Y CB 1.045 39.560 38.460 0.091 0.000 1.190 492 Y HN -0.233 nan 8.280 nan 0.000 0.535 493 V N 1.806 121.764 119.914 0.073 0.000 2.531 493 V HA 0.423 4.543 4.120 0.000 0.000 0.301 493 V C -0.754 175.233 176.094 -0.178 0.000 1.034 493 V CA -0.710 61.569 62.300 -0.035 0.000 0.865 493 V CB 1.751 33.589 31.823 0.025 0.000 0.995 493 V HN 0.312 nan 8.190 nan 0.000 0.424 494 D N 3.952 124.221 120.400 -0.218 0.000 2.867 494 D HA 0.539 5.179 4.640 0.000 0.000 0.308 494 D C 0.967 177.231 176.300 -0.061 0.000 1.202 494 D CA 0.046 53.955 54.000 -0.153 0.000 1.035 494 D CB 1.360 41.997 40.800 -0.272 0.000 1.427 494 D HN 0.449 nan 8.370 nan 0.000 0.570 495 A N -0.637 122.173 122.820 -0.016 0.000 2.019 495 A HA -0.065 4.255 4.320 0.000 0.000 0.219 495 A C 1.940 179.518 177.584 -0.010 0.000 1.164 495 A CA 2.743 54.776 52.037 -0.006 0.000 0.644 495 A CB -1.482 17.529 19.000 0.017 0.000 0.805 495 A HN 0.734 nan 8.150 nan 0.000 0.449 496 T N -1.271 113.273 114.554 -0.017 0.000 2.915 496 T HA -0.122 4.228 4.350 0.000 0.000 0.269 496 T C 1.126 175.821 174.700 -0.009 0.000 1.071 496 T CA 1.440 63.533 62.100 -0.010 0.000 1.132 496 T CB -0.319 68.541 68.868 -0.012 0.000 0.878 496 T HN 0.667 nan 8.240 nan 0.000 0.479 497 N N -0.192 118.497 118.700 -0.019 0.000 2.118 497 N HA 0.182 4.922 4.740 0.000 0.000 0.226 497 N C 1.290 176.791 175.510 -0.014 0.000 1.305 497 N CA -0.146 52.899 53.050 -0.009 0.000 0.890 497 N CB -0.538 37.947 38.487 -0.003 0.000 1.118 497 N HN 0.394 nan 8.380 nan 0.000 0.511 498 L N 1.137 122.344 121.223 -0.026 0.000 1.970 498 L HA -0.148 4.192 4.340 0.000 0.000 0.212 498 L C 1.778 178.627 176.870 -0.035 0.000 1.071 498 L CA 2.033 56.848 54.840 -0.043 0.000 0.751 498 L CB -0.747 41.282 42.059 -0.050 0.000 0.889 498 L HN 0.095 nan 8.230 nan 0.000 0.432 499 T N 0.734 115.302 114.554 0.022 0.000 2.652 499 T HA -0.099 4.251 4.350 0.000 0.000 0.267 499 T C -0.761 174.008 174.700 0.115 0.000 1.039 499 T CA 1.838 64.009 62.100 0.118 0.000 1.153 499 T CB -1.304 67.643 68.868 0.131 0.000 0.863 499 T HN 0.445 nan 8.240 nan 0.000 0.428 500 P HA -0.045 nan 4.420 nan 0.000 0.221 500 P C 1.400 178.711 177.300 0.019 0.000 1.150 500 P CA 1.102 64.233 63.100 0.052 0.000 0.800 500 P CB 0.011 31.732 31.700 0.036 0.000 0.787 501 R N -0.455 120.036 120.500 -0.015 0.000 2.090 501 R HA -0.051 4.290 4.340 0.000 0.000 0.228 501 R C 2.281 178.508 176.300 -0.122 0.000 1.110 501 R CA 0.726 56.807 56.100 -0.032 0.000 0.973 501 R CB -0.723 29.562 30.300 -0.024 0.000 0.869 501 R HN 0.056 nan 8.270 nan 0.000 0.440 502 L N -0.512 120.557 121.223 -0.257 0.000 2.095 502 L HA 0.117 4.457 4.340 0.000 0.000 0.204 502 L C -0.381 176.012 176.870 -0.794 0.000 1.080 502 L CA 1.261 55.732 54.840 -0.614 0.000 0.759 502 L CB 0.050 41.605 42.059 -0.841 0.000 0.914 502 L HN 0.095 nan 8.230 nan 0.000 0.439 503 W N -0.237 121.022 121.300 -0.067 0.000 2.666 503 W HA 0.447 5.107 4.660 0.000 0.000 0.334 503 W C -1.576 174.895 176.519 -0.080 0.000 1.051 503 W CA -1.517 55.781 57.345 -0.079 0.000 1.224 503 W CB 0.533 29.930 29.460 -0.105 0.000 1.405 503 W HN -0.183 nan 8.180 nan 0.000 0.513 504 P HA 0.086 nan 4.420 nan 0.000 0.261 504 P C 0.854 178.201 177.300 0.079 0.000 1.352 504 P CA 0.283 63.444 63.100 0.101 0.000 0.891 504 P CB 0.382 31.996 31.700 -0.142 0.000 1.383 505 R N 0.749 121.298 120.500 0.082 0.000 2.103 505 R HA -0.122 4.218 4.340 0.000 0.000 0.242 505 R C 2.315 178.706 176.300 0.151 0.000 1.142 505 R CA 1.961 58.187 56.100 0.209 0.000 0.960 505 R CB -0.998 29.436 30.300 0.223 0.000 0.858 505 R HN 0.160 nan 8.270 nan 0.000 0.439 506 A N 0.257 123.011 122.820 -0.110 0.000 2.067 506 A HA -0.078 4.242 4.320 0.000 0.000 0.219 506 A C 2.047 179.824 177.584 0.321 0.000 1.158 506 A CA 1.266 53.211 52.037 -0.153 0.000 0.661 506 A CB -0.209 18.315 19.000 -0.793 0.000 0.801 506 A HN 0.227 nan 8.150 nan 0.000 0.452 507 S N 0.183 116.144 115.700 0.436 0.000 2.399 507 S HA -0.070 4.400 4.470 0.000 0.000 0.231 507 S C 2.233 177.274 174.600 0.735 0.000 1.022 507 S CA 1.058 59.625 58.200 0.611 0.000 0.983 507 S CB -0.366 62.935 63.200 0.169 0.000 0.803 507 S HN 0.798 nan 8.310 nan 0.000 0.480 508 A N 1.211 124.399 122.820 0.613 0.000 1.902 508 A HA -0.053 4.267 4.320 0.000 0.000 0.217 508 A C 2.314 180.270 177.584 0.620 0.000 1.181 508 A CA 1.551 54.100 52.037 0.854 0.000 0.623 508 A CB -0.847 18.699 19.000 0.909 0.000 0.818 508 A HN 0.363 nan 8.150 nan 0.000 0.443 509 V N -0.095 120.000 119.914 0.301 0.000 2.515 509 V HA -0.138 3.982 4.120 0.000 0.000 0.250 509 V C 2.768 178.848 176.094 -0.024 0.000 1.058 509 V CA 1.725 63.944 62.300 -0.135 0.000 1.064 509 V CB -1.416 30.117 31.823 -0.483 0.000 0.675 509 V HN 0.611 nan 8.190 nan 0.000 0.461 510 G N -0.195 108.709 108.800 0.174 0.000 2.418 510 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 510 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 510 G C 1.526 176.431 174.900 0.009 0.000 1.158 510 G CA 1.032 45.995 45.100 -0.227 0.000 0.771 510 G HN 0.589 nan 8.290 nan 0.000 0.545 511 E N -0.014 120.307 120.200 0.201 0.000 2.072 511 E HA -0.120 4.230 4.350 0.000 0.000 0.190 511 E C 2.494 179.144 176.600 0.083 0.000 0.982 511 E CA 0.884 57.279 56.400 -0.008 0.000 0.803 511 E CB -0.094 29.456 29.700 -0.251 0.000 0.755 511 E HN 0.223 nan 8.360 nan 0.000 0.453 512 R N 0.538 121.120 120.500 0.136 0.000 2.096 512 R HA -0.047 4.293 4.340 0.000 0.000 0.235 512 R C 2.047 178.480 176.300 0.222 0.000 1.127 512 R CA 1.395 57.567 56.100 0.119 0.000 0.968 512 R CB -0.472 29.942 30.300 0.191 0.000 0.861 512 R HN 0.327 nan 8.270 nan 0.000 0.440 513 L N -1.267 120.068 121.223 0.187 0.000 2.270 513 L HA -0.033 4.307 4.340 0.000 0.000 0.210 513 L C 2.147 179.194 176.870 0.295 0.000 1.104 513 L CA 0.549 55.589 54.840 0.334 0.000 0.804 513 L CB -0.387 41.758 42.059 0.144 0.000 0.937 513 L HN 0.364 nan 8.230 nan 0.000 0.450 514 W N 0.544 121.843 121.300 -0.003 0.000 2.678 514 W HA 0.131 4.791 4.660 0.000 0.000 0.282 514 W C 0.970 177.439 176.519 -0.083 0.000 1.137 514 W CA 0.136 57.452 57.345 -0.048 0.000 1.515 514 W CB -0.062 29.345 29.460 -0.089 0.000 1.101 514 W HN -0.124 nan 8.180 nan 0.000 0.564 515 S N 1.760 117.608 115.700 0.247 0.000 2.584 515 S HA 0.068 4.538 4.470 0.000 0.000 0.270 515 S C 0.507 175.079 174.600 -0.048 0.000 1.346 515 S CA 0.023 58.293 58.200 0.116 0.000 1.018 515 S CB 0.888 64.121 63.200 0.055 0.000 0.899 515 S HN 0.221 nan 8.310 nan 0.000 0.542 516 S N 1.310 116.969 115.700 -0.068 0.000 2.573 516 S HA 0.096 4.566 4.470 0.000 0.000 0.277 516 S C 1.076 175.636 174.600 -0.066 0.000 1.346 516 S CA -0.575 57.564 58.200 -0.102 0.000 1.034 516 S CB 0.341 63.491 63.200 -0.083 0.000 0.879 516 S HN 0.805 nan 8.310 nan 0.000 0.528 517 K N 0.679 121.034 120.400 -0.075 0.000 2.218 517 K HA -0.205 4.116 4.320 0.000 0.000 0.205 517 K C 0.569 177.156 176.600 -0.022 0.000 1.046 517 K CA 1.832 58.099 56.287 -0.034 0.000 0.933 517 K CB -0.336 32.143 32.500 -0.035 0.000 0.728 517 K HN 0.671 nan 8.250 nan 0.000 0.454 518 D N 0.541 120.927 120.400 -0.023 0.000 2.317 518 D HA -0.045 4.595 4.640 0.000 0.000 0.211 518 D C 0.144 176.452 176.300 0.013 0.000 0.966 518 D CA 0.396 54.392 54.000 -0.005 0.000 0.876 518 D CB 0.152 40.947 40.800 -0.008 0.000 0.927 518 D HN -0.020 nan 8.370 nan 0.000 0.519 519 V N 1.929 121.849 119.914 0.011 0.000 2.390 519 V HA 0.082 4.202 4.120 0.000 0.000 0.260 519 V C 1.291 177.429 176.094 0.074 0.000 1.043 519 V CA 0.579 62.909 62.300 0.049 0.000 1.047 519 V CB 0.013 31.857 31.823 0.034 0.000 1.066 519 V HN 0.059 nan 8.190 nan 0.000 0.481 520 R N 1.605 122.185 120.500 0.134 0.000 2.551 520 R HA 0.128 4.468 4.340 0.000 0.000 0.316 520 R C 0.114 176.594 176.300 0.299 0.000 0.934 520 R CA -0.475 55.737 56.100 0.186 0.000 1.117 520 R CB 0.573 30.922 30.300 0.080 0.000 1.626 520 R HN 0.688 nan 8.270 nan 0.000 0.513 521 D N 1.415 121.958 120.400 0.237 0.000 2.451 521 D HA -0.050 4.590 4.640 0.000 0.000 0.254 521 D C 1.424 177.885 176.300 0.267 0.000 1.204 521 D CA 0.209 54.332 54.000 0.205 0.000 0.896 521 D CB 0.782 41.670 40.800 0.147 0.000 1.136 521 D HN -0.142 nan 8.370 nan 0.000 0.499 522 M N 2.529 122.269 119.600 0.233 0.000 2.175 522 M HA -0.103 4.377 4.480 0.000 0.000 0.264 522 M C 1.174 177.624 176.300 0.251 0.000 1.063 522 M CA 1.148 56.589 55.300 0.235 0.000 1.119 522 M CB -0.606 32.067 32.600 0.123 0.000 1.377 522 M HN 0.481 nan 8.290 nan 0.000 0.415 523 D N 0.339 120.848 120.400 0.183 0.000 2.117 523 D HA -0.150 4.490 4.640 0.000 0.000 0.198 523 D C 1.649 178.088 176.300 0.233 0.000 0.982 523 D CA 1.337 55.451 54.000 0.189 0.000 0.828 523 D CB -0.318 40.552 40.800 0.116 0.000 0.967 523 D HN 0.401 nan 8.370 nan 0.000 0.464 524 D N 0.403 120.917 120.400 0.191 0.000 2.144 524 D HA -0.048 4.592 4.640 0.000 0.000 0.200 524 D C 1.970 178.392 176.300 0.203 0.000 0.978 524 D CA 1.340 55.440 54.000 0.168 0.000 0.833 524 D CB 0.042 40.923 40.800 0.134 0.000 0.961 524 D HN 0.063 nan 8.370 nan 0.000 0.470 525 A N -0.431 122.538 122.820 0.249 0.000 1.877 525 A HA -0.192 4.128 4.320 0.000 0.000 0.216 525 A C 2.238 179.953 177.584 0.220 0.000 1.186 525 A CA 1.614 53.807 52.037 0.259 0.000 0.620 525 A CB -1.440 17.592 19.000 0.053 0.000 0.822 525 A HN 0.503 nan 8.150 nan 0.000 0.443 526 Y N 1.090 121.509 120.300 0.198 0.000 2.165 526 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 526 Y C 2.123 178.013 175.900 -0.016 0.000 1.155 526 Y CA 2.257 60.411 58.100 0.089 0.000 1.164 526 Y CB -0.362 38.239 38.460 0.235 0.000 0.978 526 Y HN 0.475 nan 8.280 nan 0.000 0.513 527 D N -0.345 120.092 120.400 0.061 0.000 2.117 527 D HA -0.174 4.466 4.640 0.000 0.000 0.197 527 D C 2.095 178.330 176.300 -0.107 0.000 0.987 527 D CA 1.734 55.707 54.000 -0.046 0.000 0.829 527 D CB -0.155 40.688 40.800 0.072 0.000 0.961 527 D HN 0.374 nan 8.370 nan 0.000 0.460 528 R N -0.369 120.133 120.500 0.002 0.000 2.119 528 R HA 0.121 4.461 4.340 0.000 0.000 0.222 528 R C 2.441 178.704 176.300 -0.062 0.000 1.088 528 R CA 0.305 56.443 56.100 0.062 0.000 0.984 528 R CB -0.211 30.239 30.300 0.251 0.000 0.884 528 R HN 0.247 nan 8.270 nan 0.000 0.447 529 L N 0.399 121.436 121.223 -0.310 0.000 2.056 529 L HA -0.162 4.179 4.340 0.000 0.000 0.207 529 L C 1.766 178.275 176.870 -0.602 0.000 1.078 529 L CA 1.507 55.862 54.840 -0.808 0.000 0.749 529 L CB -0.364 40.964 42.059 -1.219 0.000 0.901 529 L HN 0.257 nan 8.230 nan 0.000 0.433 530 T N -0.324 113.880 114.554 -0.584 0.000 2.684 530 T HA -0.222 4.128 4.350 0.000 0.000 0.267 530 T C 1.903 176.401 174.700 -0.336 0.000 1.036 530 T CA 1.464 63.258 62.100 -0.510 0.000 1.148 530 T CB -0.097 68.402 68.868 -0.615 0.000 0.863 530 T HN 0.371 nan 8.240 nan 0.000 0.436 531 R N -0.461 119.885 120.500 -0.257 0.000 2.119 531 R HA -0.009 4.331 4.340 0.000 0.000 0.222 531 R C 2.372 178.578 176.300 -0.155 0.000 1.088 531 R CA 1.086 57.084 56.100 -0.170 0.000 0.984 531 R CB -0.331 29.900 30.300 -0.116 0.000 0.884 531 R HN 0.469 nan 8.270 nan 0.000 0.447 532 H N 1.233 120.136 119.070 -0.277 0.000 2.389 532 H HA -0.010 4.546 4.556 0.000 0.000 0.299 532 H C 2.178 177.303 175.328 -0.340 0.000 1.081 532 H CA 1.401 57.277 56.048 -0.287 0.000 1.345 532 H CB 0.082 29.642 29.762 -0.335 0.000 1.393 532 H HN -0.087 nan 8.280 nan 0.000 0.520 533 R N 0.153 120.404 120.500 -0.414 0.000 2.066 533 R HA -0.100 4.240 4.340 0.000 0.000 0.232 533 R C 2.167 178.237 176.300 -0.384 0.000 1.131 533 R CA 1.561 57.412 56.100 -0.415 0.000 0.955 533 R CB -1.159 28.936 30.300 -0.342 0.000 0.851 533 R HN 0.470 nan 8.270 nan 0.000 0.432 534 c N 0.785 119.175 118.600 -0.351 0.000 2.413 534 c HA -0.046 4.524 4.570 0.000 0.000 0.276 534 c C 2.944 176.639 174.090 -0.658 0.000 1.248 534 c CA 1.068 57.145 56.329 -0.419 0.000 1.742 534 c CB -1.106 41.241 42.510 -0.271 0.000 2.017 534 c HN 0.545 nan 8.230 nan 0.000 0.481 535 R N 0.517 120.690 120.500 -0.545 0.000 2.096 535 R HA -0.119 4.221 4.340 0.000 0.000 0.235 535 R C 2.127 178.098 176.300 -0.549 0.000 1.127 535 R CA 1.665 57.449 56.100 -0.526 0.000 0.968 535 R CB -0.360 29.724 30.300 -0.361 0.000 0.861 535 R HN 0.482 nan 8.270 nan 0.000 0.440 536 M N 0.167 119.432 119.600 -0.559 0.000 2.117 536 M HA -0.144 4.337 4.480 0.000 0.000 0.262 536 M C 2.255 178.355 176.300 -0.334 0.000 1.065 536 M CA 1.350 56.363 55.300 -0.478 0.000 1.114 536 M CB -0.007 32.313 32.600 -0.467 0.000 1.361 536 M HN 0.035 nan 8.290 nan 0.000 0.408 537 V N 1.273 120.993 119.914 -0.323 0.000 2.343 537 V HA -0.264 3.856 4.120 0.000 0.000 0.247 537 V C 2.236 178.201 176.094 -0.216 0.000 1.051 537 V CA 2.301 64.465 62.300 -0.228 0.000 1.036 537 V CB -1.060 30.638 31.823 -0.209 0.000 0.654 537 V HN 0.606 nan 8.190 nan 0.000 0.451 538 E N 0.511 120.518 120.200 -0.323 0.000 2.338 538 E HA -0.202 4.148 4.350 0.000 0.000 0.197 538 E C 1.920 178.432 176.600 -0.147 0.000 1.007 538 E CA 0.937 57.211 56.400 -0.210 0.000 0.849 538 E CB -0.251 29.306 29.700 -0.239 0.000 0.774 538 E HN 0.527 nan 8.360 nan 0.000 0.506 539 R N 0.011 120.379 120.500 -0.219 0.000 2.334 539 R HA 0.139 4.479 4.340 0.000 0.000 0.220 539 R C 0.658 176.952 176.300 -0.010 0.000 0.917 539 R CA 0.442 56.447 56.100 -0.157 0.000 1.073 539 R CB 0.650 30.651 30.300 -0.498 0.000 1.056 539 R HN 0.394 nan 8.270 nan 0.000 0.506 540 G N 1.080 109.858 108.800 -0.037 0.000 2.141 540 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 540 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 540 G C -0.036 174.853 174.900 -0.017 0.000 0.984 540 G CA -0.475 44.623 45.100 -0.004 0.000 0.660 540 G HN 0.138 nan 8.290 nan 0.000 0.525 541 I N 1.312 121.848 120.570 -0.057 0.000 2.328 541 I HA 0.559 4.729 4.170 0.000 0.000 0.287 541 I C 1.084 177.161 176.117 -0.067 0.000 1.012 541 I CA -0.766 60.486 61.300 -0.080 0.000 1.195 541 I CB 0.865 38.759 38.000 -0.176 0.000 1.350 541 I HN 0.299 nan 8.210 nan 0.000 0.464 542 A N 5.949 128.758 122.820 -0.018 0.000 3.004 542 A HA 0.449 4.769 4.320 0.000 0.000 0.252 542 A C 1.038 178.635 177.584 0.022 0.000 1.802 542 A CA -0.269 51.765 52.037 -0.005 0.000 1.424 542 A CB -0.793 18.213 19.000 0.009 0.000 1.005 542 A HN 0.780 nan 8.150 nan 0.000 0.631 543 A N 1.361 124.180 122.820 -0.001 0.000 2.450 543 A HA 0.446 4.766 4.320 0.000 0.000 0.255 543 A C 0.695 178.277 177.584 -0.005 0.000 1.096 543 A CA -0.278 51.780 52.037 0.035 0.000 0.778 543 A CB 0.073 19.057 19.000 -0.027 0.000 1.031 543 A HN 0.873 nan 8.150 nan 0.000 0.494 544 Q N 3.366 123.177 119.800 0.019 0.000 2.382 544 Q HA 0.491 4.831 4.340 0.000 0.000 0.229 544 Q C -2.436 173.554 176.000 -0.018 0.000 1.006 544 Q CA -1.702 54.105 55.803 0.008 0.000 0.916 544 Q CB 0.410 29.167 28.738 0.031 0.000 1.235 544 Q HN 0.509 nan 8.270 nan 0.000 0.512 545 P HA 0.005 nan 4.420 nan 0.000 0.272 545 P C 0.011 177.325 177.300 0.023 0.000 1.230 545 P CA -0.138 62.953 63.100 -0.015 0.000 0.788 545 P CB 0.958 32.658 31.700 -0.000 0.000 0.949 546 L N 0.124 121.363 121.223 0.026 0.000 2.249 546 L HA 0.124 4.464 4.340 0.000 0.000 0.207 546 L C 0.804 177.889 176.870 0.358 0.000 1.090 546 L CA 1.227 56.149 54.840 0.137 0.000 0.802 546 L CB -0.173 41.899 42.059 0.022 0.000 0.947 546 L HN 0.455 nan 8.230 nan 0.000 0.453 547 Y N -1.522 118.862 120.300 0.140 0.000 2.895 547 Y HA 0.502 5.053 4.550 0.000 0.000 0.339 547 Y C -0.661 175.308 175.900 0.115 0.000 1.363 547 Y CA -1.293 56.896 58.100 0.148 0.000 1.085 547 Y CB 0.618 39.220 38.460 0.237 0.000 1.500 547 Y HN -0.143 nan 8.280 nan 0.000 0.442 548 A N 1.492 123.827 122.820 -0.808 0.000 2.583 548 A HA 0.479 4.799 4.320 0.000 0.000 0.231 548 A C 0.727 178.259 177.584 -0.087 0.000 1.065 548 A CA 1.559 53.335 52.037 -0.435 0.000 0.760 548 A CB -1.078 17.577 19.000 -0.575 0.000 1.001 548 A HN 2.050 nan 8.150 nan 0.000 0.509 549 G N -0.364 108.441 108.800 0.009 0.000 2.332 549 G HA2 0.543 4.503 3.960 0.000 0.000 0.265 549 G HA3 0.543 4.503 3.960 0.000 0.000 0.265 549 G C -0.836 174.196 174.900 0.220 0.000 1.329 549 G CA 0.204 45.383 45.100 0.132 0.000 0.949 549 G HN 2.324 nan 8.290 nan 0.000 0.476 550 Y N -2.712 117.578 120.300 -0.016 0.000 2.750 550 Y HA 0.729 5.279 4.550 0.000 0.000 0.335 550 Y C -0.611 175.286 175.900 -0.005 0.000 1.252 550 Y CA -1.449 56.641 58.100 -0.016 0.000 1.064 550 Y CB 0.690 39.140 38.460 -0.017 0.000 1.321 550 Y HN 0.927 nan 8.280 nan 0.000 0.451 551 c N 1.548 120.108 118.600 -0.067 0.000 2.561 551 c HA 0.396 4.966 4.570 0.000 0.000 0.319 551 c C 0.174 174.263 174.090 -0.002 0.000 1.198 551 c CA -0.815 55.466 56.329 -0.080 0.000 1.665 551 c CB 1.543 44.122 42.510 0.115 0.000 2.258 551 c HN 0.863 nan 8.230 nan 0.000 0.493 552 N N 0.856 119.458 118.700 -0.164 0.000 2.346 552 N HA 0.034 4.774 4.740 0.000 0.000 0.225 552 N C 0.845 176.132 175.510 -0.372 0.000 1.144 552 N CA 0.226 53.148 53.050 -0.214 0.000 0.837 552 N CB -0.062 38.250 38.487 -0.292 0.000 1.069 552 N HN 0.718 nan 8.380 nan 0.000 0.487 553 H N -0.090 118.958 119.070 -0.036 0.000 2.393 553 H HA 0.218 4.774 4.556 0.000 0.000 0.307 553 H C 0.931 176.250 175.328 -0.015 0.000 1.038 553 H CA 1.072 57.098 56.048 -0.036 0.000 1.351 553 H CB 0.747 30.472 29.762 -0.061 0.000 1.464 553 H HN 0.347 nan 8.280 nan 0.000 0.575 554 E N 0.000 120.275 120.200 0.125 0.000 2.725 554 E HA 0.000 4.350 4.350 0.000 0.000 0.291 554 E CA 0.000 nan 56.400 nan 0.000 0.976 554 E CB 0.000 nan 29.700 nan 0.000 0.812 554 E HN 0.000 nan 8.360 nan 0.000 0.440