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 3or2_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFISSGYNPA KPMENRITDI GPRKFTEFFP PVIAKNAGNW DYHEILEPGI DATA SEQUENCE LVHVAKNGDK VFTVRCGAAR LMSTSHIREA CEIAKKFCNG HLRFTTRNNI DATA SEQUENCE EFMVDNEETL KALVADLKTR KFAAGSFKFP IGGTGASISN IVHTQGWVYC DATA SEQUENCE HTPATDASGP VKAVMDELFE EFTSMRLPAI VRVSLACCIN MCGAVHCSDI DATA SEQUENCE GLVGIHRKPP MIDHENLAEL cEIPLAVAAC PTAAVKPITA EVNGQKVKSV DATA SEQUENCE AINNDRCMYC GNCYTMcPAL PLSDGTGDGI AIMVGGKISN RIKVPSFSKV DATA SEQUENCE VVAFVPNEPP RWPTMAKIVK KIVEVYAEDA RKYERIGDWI HRIGWETFYE DATA SEQUENCE KTGLEFSHHC IDDFRDPAYY TWRQSTQFKF VSFDS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.657 177.584 0.122 0.000 1.274 2 A CA 0.000 52.091 52.037 0.090 0.000 0.836 2 A CB 0.000 19.058 19.000 0.097 0.000 0.831 3 F N 2.688 122.649 119.950 0.018 0.000 2.529 3 F HA 0.492 5.018 4.527 -0.001 0.000 0.365 3 F C -0.030 175.784 175.800 0.023 0.000 1.102 3 F CA -0.242 57.771 58.000 0.022 0.000 1.271 3 F CB 0.639 39.654 39.000 0.025 0.000 1.120 3 F HN 0.386 nan 8.300 nan 0.000 0.579 4 I N 3.525 123.643 120.570 -0.754 0.000 2.410 4 I HA 0.443 4.612 4.170 -0.001 0.000 0.286 4 I C -0.379 175.233 176.117 -0.841 0.000 1.009 4 I CA -0.398 60.564 61.300 -0.563 0.000 1.111 4 I CB 1.290 39.129 38.000 -0.268 0.000 1.262 4 I HN 0.449 nan 8.210 nan 0.000 0.443 5 S N 3.438 118.800 115.700 -0.564 0.000 2.592 5 S HA 0.349 4.818 4.470 -0.001 0.000 0.271 5 S C 1.258 175.773 174.600 -0.140 0.000 1.326 5 S CA 0.160 58.176 58.200 -0.307 0.000 1.024 5 S CB 0.799 63.991 63.200 -0.013 0.000 0.921 5 S HN 0.921 nan 8.310 nan 0.000 0.527 6 S N 2.489 118.169 115.700 -0.033 0.000 2.492 6 S HA 0.377 4.846 4.470 -0.001 0.000 0.218 6 S C 1.314 175.939 174.600 0.042 0.000 1.016 6 S CA 0.542 58.742 58.200 0.001 0.000 0.916 6 S CB 0.279 63.494 63.200 0.025 0.000 0.791 6 S HN 1.642 nan 8.310 nan 0.000 0.513 7 G N -0.083 108.766 108.800 0.082 0.000 2.367 7 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.181 7 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.181 7 G C -0.109 174.866 174.900 0.125 0.000 1.000 7 G CA -0.241 44.906 45.100 0.078 0.000 0.693 7 G HN 0.575 nan 8.290 nan 0.000 0.480 8 Y N 1.789 122.114 120.300 0.041 0.000 2.578 8 Y HA 0.423 4.972 4.550 -0.001 0.000 0.339 8 Y C 0.527 176.465 175.900 0.064 0.000 1.231 8 Y CA 0.798 58.929 58.100 0.052 0.000 1.461 8 Y CB 0.470 38.970 38.460 0.067 0.000 1.323 8 Y HN 0.184 nan 8.280 nan 0.000 0.590 9 N N 7.490 125.777 118.700 -0.688 0.000 2.626 9 N HA 0.258 4.997 4.740 -0.001 0.000 0.249 9 N C -2.141 172.861 175.510 -0.845 0.000 1.021 9 N CA -2.118 50.603 53.050 -0.548 0.000 0.886 9 N CB 1.144 39.476 38.487 -0.258 0.000 1.149 9 N HN 0.446 nan 8.380 nan 0.000 0.517 10 P HA -0.101 nan 4.420 nan 0.000 0.228 10 P C 0.734 177.916 177.300 -0.197 0.000 1.151 10 P CA 0.706 63.570 63.100 -0.393 0.000 0.770 10 P CB 0.314 31.952 31.700 -0.103 0.000 0.786 11 A N 0.076 122.784 122.820 -0.186 0.000 2.081 11 A HA 0.027 4.347 4.320 -0.001 0.000 0.214 11 A C 1.260 178.788 177.584 -0.092 0.000 1.158 11 A CA 0.715 52.689 52.037 -0.104 0.000 0.724 11 A CB -0.222 18.729 19.000 -0.081 0.000 0.826 11 A HN 0.159 nan 8.150 nan 0.000 0.463 12 K N -0.181 120.138 120.400 -0.134 0.000 3.207 12 K HA 0.183 4.503 4.320 -0.001 0.000 0.166 12 K C -2.387 174.157 176.600 -0.093 0.000 1.079 12 K CA -1.307 54.929 56.287 -0.085 0.000 0.818 12 K CB 1.584 34.044 32.500 -0.068 0.000 0.967 12 K HN 0.114 nan 8.250 nan 0.000 0.594 13 P HA -0.183 nan 4.420 nan 0.000 0.218 13 P C 0.808 178.203 177.300 0.159 0.000 1.146 13 P CA 1.302 64.460 63.100 0.095 0.000 0.813 13 P CB 0.197 31.990 31.700 0.154 0.000 0.778 14 M N -1.131 118.515 119.600 0.078 0.000 2.441 14 M HA 0.195 4.674 4.480 -0.001 0.000 0.244 14 M C 0.805 177.138 176.300 0.056 0.000 1.122 14 M CA -0.254 55.088 55.300 0.071 0.000 1.041 14 M CB -0.809 31.819 32.600 0.046 0.000 1.438 14 M HN -0.005 nan 8.290 nan 0.000 0.484 15 E N 1.823 122.048 120.200 0.041 0.000 2.338 15 E HA 0.086 4.436 4.350 -0.001 0.000 0.272 15 E C 0.108 176.738 176.600 0.049 0.000 1.029 15 E CA -0.086 56.331 56.400 0.029 0.000 0.872 15 E CB 0.411 30.113 29.700 0.004 0.000 1.015 15 E HN 0.230 nan 8.360 nan 0.000 0.417 16 N N 2.120 120.845 118.700 0.042 0.000 2.714 16 N HA -0.249 4.490 4.740 -0.001 0.000 0.250 16 N C -0.535 175.015 175.510 0.067 0.000 1.117 16 N CA 0.857 53.936 53.050 0.048 0.000 0.719 16 N CB -1.020 37.496 38.487 0.049 0.000 1.081 16 N HN 0.511 nan 8.380 nan 0.000 0.557 17 R N 1.053 121.594 120.500 0.069 0.000 2.234 17 R HA 0.410 4.750 4.340 -0.001 0.000 0.324 17 R C 0.038 176.364 176.300 0.043 0.000 1.054 17 R CA -0.249 55.894 56.100 0.071 0.000 0.912 17 R CB 0.414 30.761 30.300 0.078 0.000 1.030 17 R HN 0.132 nan 8.270 nan 0.000 0.455 18 I N 4.666 125.257 120.570 0.035 0.000 2.331 18 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 18 I C 0.204 176.330 176.117 0.016 0.000 0.998 18 I CA -0.214 61.099 61.300 0.023 0.000 1.267 18 I CB 1.767 39.779 38.000 0.020 0.000 1.386 18 I HN 0.753 nan 8.210 nan 0.000 0.476 19 T N 0.202 114.764 114.554 0.014 0.000 2.864 19 T HA 0.335 4.684 4.350 -0.001 0.000 0.299 19 T C -0.528 174.178 174.700 0.009 0.000 1.166 19 T CA -0.795 61.311 62.100 0.010 0.000 1.007 19 T CB 1.895 70.770 68.868 0.011 0.000 1.219 19 T HN 0.644 nan 8.240 nan 0.000 0.506 20 D N 0.451 120.856 120.400 0.007 0.000 2.699 20 D HA -0.139 4.500 4.640 -0.001 0.000 0.239 20 D C 0.978 177.283 176.300 0.008 0.000 1.136 20 D CA 1.069 55.074 54.000 0.008 0.000 0.668 20 D CB -1.294 39.511 40.800 0.008 0.000 1.060 20 D HN 0.825 nan 8.370 nan 0.000 0.429 21 I N -3.933 116.642 120.570 0.008 0.000 3.941 21 I HA 0.311 4.480 4.170 -0.001 0.000 0.321 21 I C 1.401 177.525 176.117 0.012 0.000 1.284 21 I CA 0.403 61.708 61.300 0.009 0.000 1.226 21 I CB 0.339 38.344 38.000 0.009 0.000 1.045 21 I HN 0.190 nan 8.210 nan 0.000 0.420 22 G N 2.968 111.776 108.800 0.013 0.000 2.692 22 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.248 22 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.248 22 G C -2.155 172.760 174.900 0.025 0.000 1.340 22 G CA -0.052 45.059 45.100 0.018 0.000 0.896 22 G HN 0.460 nan 8.290 nan 0.000 0.570 23 P HA 0.435 nan 4.420 nan 0.000 0.278 23 P C -0.125 177.218 177.300 0.072 0.000 1.266 23 P CA -0.621 62.512 63.100 0.056 0.000 0.807 23 P CB 0.703 32.440 31.700 0.063 0.000 1.094 24 R N 0.657 121.228 120.500 0.117 0.000 2.641 24 R HA 0.187 4.527 4.340 -0.001 0.000 0.269 24 R C 0.620 176.967 176.300 0.078 0.000 1.074 24 R CA -0.257 55.910 56.100 0.112 0.000 1.133 24 R CB 0.316 30.790 30.300 0.289 0.000 1.029 24 R HN 0.525 nan 8.270 nan 0.000 0.488 25 K N 2.092 122.437 120.400 -0.091 0.000 2.276 25 K HA 0.023 4.342 4.320 -0.001 0.000 0.283 25 K C 1.223 177.634 176.600 -0.315 0.000 1.044 25 K CA -0.230 55.954 56.287 -0.172 0.000 0.944 25 K CB 0.420 32.727 32.500 -0.323 0.000 1.012 25 K HN 0.411 nan 8.250 nan 0.000 0.472 26 F N 2.090 121.923 119.950 -0.195 0.000 2.147 26 F HA -0.265 4.262 4.527 -0.001 0.000 0.301 26 F C 1.934 177.305 175.800 -0.715 0.000 1.084 26 F CA 1.661 59.477 58.000 -0.306 0.000 1.268 26 F CB -1.828 36.987 39.000 -0.308 0.000 1.009 26 F HN 0.626 nan 8.300 nan 0.000 0.486 27 T N -1.877 111.857 114.554 -1.365 0.000 2.897 27 T HA -0.197 4.152 4.350 -0.001 0.000 0.271 27 T C 1.366 175.723 174.700 -0.573 0.000 1.084 27 T CA 1.526 63.030 62.100 -0.992 0.000 1.123 27 T CB -0.802 67.647 68.868 -0.699 0.000 0.865 27 T HN 0.611 nan 8.240 nan 0.000 0.496 28 E N 0.215 119.984 120.200 -0.718 0.000 2.418 28 E HA 0.071 4.421 4.350 -0.001 0.000 0.197 28 E C 0.635 176.827 176.600 -0.680 0.000 1.026 28 E CA 0.650 56.609 56.400 -0.735 0.000 0.862 28 E CB -0.170 28.939 29.700 -0.985 0.000 0.799 28 E HN 0.740 nan 8.360 nan 0.000 0.518 29 F N -0.868 119.057 119.950 -0.040 0.000 2.688 29 F HA 0.213 4.739 4.527 -0.001 0.000 0.310 29 F C 0.302 176.303 175.800 0.335 0.000 1.098 29 F CA -0.867 57.205 58.000 0.120 0.000 1.228 29 F CB 0.511 39.553 39.000 0.069 0.000 1.042 29 F HN -0.153 nan 8.300 nan 0.000 0.557 30 F N 4.493 124.593 119.950 0.250 0.000 2.529 30 F HA 0.198 4.724 4.527 -0.001 0.000 0.365 30 F C -1.743 174.033 175.800 -0.039 0.000 1.102 30 F CA -3.524 54.567 58.000 0.151 0.000 1.271 30 F CB -0.079 38.973 39.000 0.086 0.000 1.120 30 F HN -0.165 nan 8.300 nan 0.000 0.579 31 P HA 0.144 nan 4.420 nan 0.000 0.275 31 P C -2.368 174.809 177.300 -0.204 0.000 1.228 31 P CA -1.403 61.339 63.100 -0.597 0.000 0.786 31 P CB 0.752 32.234 31.700 -0.363 0.000 0.927 32 P HA -0.217 nan 4.420 nan 0.000 0.217 32 P C 1.696 178.974 177.300 -0.037 0.000 1.162 32 P CA 1.146 64.220 63.100 -0.045 0.000 0.901 32 P CB -0.199 31.493 31.700 -0.014 0.000 0.793 33 V N -0.881 119.019 119.914 -0.024 0.000 2.469 33 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 33 V C 1.975 178.087 176.094 0.029 0.000 1.064 33 V CA 1.677 63.987 62.300 0.016 0.000 1.066 33 V CB -0.971 30.895 31.823 0.071 0.000 0.667 33 V HN -0.029 nan 8.190 nan 0.000 0.461 34 I N 0.282 120.838 120.570 -0.023 0.000 2.277 34 I HA -0.043 4.126 4.170 -0.001 0.000 0.243 34 I C 2.753 178.712 176.117 -0.264 0.000 1.094 34 I CA 1.679 62.925 61.300 -0.090 0.000 1.393 34 I CB -1.759 36.064 38.000 -0.296 0.000 1.078 34 I HN 0.367 nan 8.210 nan 0.000 0.417 35 A N 0.874 123.554 122.820 -0.234 0.000 1.940 35 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 35 A C 2.445 179.977 177.584 -0.087 0.000 1.176 35 A CA 1.988 53.958 52.037 -0.112 0.000 0.631 35 A CB -0.573 18.474 19.000 0.078 0.000 0.814 35 A HN 0.404 nan 8.150 nan 0.000 0.446 36 K N -0.482 119.863 120.400 -0.093 0.000 2.103 36 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 36 K C 0.569 177.050 176.600 -0.198 0.000 1.052 36 K CA 1.667 57.888 56.287 -0.110 0.000 0.945 36 K CB -0.144 32.303 32.500 -0.089 0.000 0.722 36 K HN 0.538 nan 8.250 nan 0.000 0.443 37 N N 0.183 118.702 118.700 -0.302 0.000 2.214 37 N HA 0.169 4.908 4.740 -0.001 0.000 0.214 37 N C -0.986 174.101 175.510 -0.704 0.000 1.132 37 N CA -0.140 52.551 53.050 -0.598 0.000 0.856 37 N CB 1.278 39.166 38.487 -0.999 0.000 1.020 37 N HN 0.163 nan 8.380 nan 0.000 0.509 38 A N 0.617 123.255 122.820 -0.303 0.000 2.545 38 A HA 0.428 4.747 4.320 -0.001 0.000 0.253 38 A C 1.582 179.087 177.584 -0.131 0.000 1.074 38 A CA 0.747 52.721 52.037 -0.104 0.000 0.760 38 A CB -0.682 18.291 19.000 -0.044 0.000 1.005 38 A HN 0.493 nan 8.150 nan 0.000 0.506 39 G N 2.290 111.057 108.800 -0.056 0.000 2.179 39 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 39 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 39 G C 0.310 175.125 174.900 -0.142 0.000 0.977 39 G CA 0.399 45.483 45.100 -0.027 0.000 0.641 39 G HN 0.780 nan 8.290 nan 0.000 0.533 40 N N -0.078 118.376 118.700 -0.410 0.000 2.338 40 N HA 0.221 4.961 4.740 -0.001 0.000 0.251 40 N C -0.101 175.132 175.510 -0.461 0.000 1.199 40 N CA -0.356 52.465 53.050 -0.381 0.000 0.879 40 N CB 0.140 38.395 38.487 -0.387 0.000 1.159 40 N HN 0.540 nan 8.380 nan 0.000 0.514 41 W N 0.465 121.761 121.300 -0.007 0.000 2.218 41 W HA 0.131 4.790 4.660 -0.001 0.000 0.326 41 W C 1.580 178.119 176.519 0.034 0.000 1.276 41 W CA -0.594 56.755 57.345 0.006 0.000 1.210 41 W CB 0.956 30.434 29.460 0.030 0.000 1.143 41 W HN 0.015 nan 8.180 nan 0.000 0.563 42 D N 0.823 121.399 120.400 0.294 0.000 2.527 42 D HA 0.002 4.641 4.640 -0.001 0.000 0.249 42 D C -0.357 176.153 176.300 0.350 0.000 1.029 42 D CA 1.195 55.356 54.000 0.268 0.000 0.951 42 D CB 0.245 41.222 40.800 0.295 0.000 1.093 42 D HN 0.274 nan 8.370 nan 0.000 0.464 43 Y N -1.634 118.742 120.300 0.126 0.000 2.764 43 Y HA 0.584 5.133 4.550 -0.001 0.000 0.331 43 Y C -1.118 174.770 175.900 -0.020 0.000 1.280 43 Y CA -1.308 56.821 58.100 0.049 0.000 1.065 43 Y CB 0.511 38.954 38.460 -0.028 0.000 1.319 43 Y HN 0.100 nan 8.280 nan 0.000 0.453 44 H N -1.166 117.767 119.070 -0.229 0.000 2.985 44 H HA 0.841 5.396 4.556 -0.001 0.000 0.360 44 H C -1.802 173.393 175.328 -0.223 0.000 1.221 44 H CA -0.633 55.084 56.048 -0.552 0.000 1.121 44 H CB 2.654 31.866 29.762 -0.917 0.000 1.854 44 H HN 0.900 nan 8.280 nan 0.000 0.551 45 E N 1.606 121.560 120.200 -0.410 0.000 2.375 45 E HA 0.364 4.713 4.350 -0.001 0.000 0.280 45 E C -1.517 175.023 176.600 -0.101 0.000 0.972 45 E CA -0.991 55.234 56.400 -0.291 0.000 0.782 45 E CB 2.129 31.755 29.700 -0.123 0.000 1.229 45 E HN 0.580 nan 8.360 nan 0.000 0.439 46 I N 3.725 124.260 120.570 -0.057 0.000 2.291 46 I HA 0.103 4.272 4.170 -0.001 0.000 0.292 46 I C 1.084 177.189 176.117 -0.019 0.000 1.064 46 I CA -0.391 60.902 61.300 -0.013 0.000 1.269 46 I CB 0.489 38.485 38.000 -0.006 0.000 1.418 46 I HN 0.564 nan 8.210 nan 0.000 0.485 47 L N 5.118 126.342 121.223 0.001 0.000 2.023 47 L HA 0.049 4.388 4.340 -0.001 0.000 0.205 47 L C 0.722 177.589 176.870 -0.004 0.000 1.073 47 L CA 1.376 56.225 54.840 0.015 0.000 0.745 47 L CB -0.191 41.905 42.059 0.062 0.000 0.900 47 L HN 0.622 nan 8.230 nan 0.000 0.435 48 E N -2.080 118.112 120.200 -0.014 0.000 2.458 48 E HA 0.316 4.665 4.350 -0.001 0.000 0.278 48 E C -2.563 174.001 176.600 -0.060 0.000 1.004 48 E CA -2.181 54.198 56.400 -0.036 0.000 0.823 48 E CB 1.649 31.329 29.700 -0.033 0.000 1.396 48 E HN -0.218 nan 8.360 nan 0.000 0.463 49 P HA 0.059 nan 4.420 nan 0.000 0.265 49 P C 0.275 177.488 177.300 -0.145 0.000 1.222 49 P CA 1.128 64.149 63.100 -0.132 0.000 0.767 49 P CB 0.157 31.769 31.700 -0.146 0.000 0.801 50 G N 2.959 111.663 108.800 -0.159 0.000 2.175 50 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.244 50 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.244 50 G C -0.010 174.856 174.900 -0.057 0.000 0.982 50 G CA -0.418 44.599 45.100 -0.139 0.000 0.641 50 G HN 0.486 nan 8.290 nan 0.000 0.527 51 I N 0.265 120.813 120.570 -0.037 0.000 2.533 51 I HA 0.660 4.829 4.170 -0.001 0.000 0.290 51 I C -0.522 175.611 176.117 0.027 0.000 1.056 51 I CA -1.098 60.209 61.300 0.011 0.000 1.057 51 I CB 1.811 39.824 38.000 0.021 0.000 1.240 51 I HN -0.059 nan 8.210 nan 0.000 0.423 52 L N 6.191 127.445 121.223 0.051 0.000 2.327 52 L HA 0.711 5.050 4.340 -0.001 0.000 0.258 52 L C -0.750 176.125 176.870 0.009 0.000 1.024 52 L CA -0.974 53.886 54.840 0.033 0.000 0.825 52 L CB 2.137 44.225 42.059 0.048 0.000 1.386 52 L HN 0.322 nan 8.230 nan 0.000 0.417 53 V N 0.114 119.952 119.914 -0.126 0.000 2.808 53 V HA 0.571 4.690 4.120 -0.001 0.000 0.308 53 V C -1.579 174.265 176.094 -0.418 0.000 1.099 53 V CA -0.264 61.821 62.300 -0.359 0.000 0.920 53 V CB 1.874 33.369 31.823 -0.545 0.000 1.014 53 V HN 0.810 nan 8.190 nan 0.000 0.425 54 H N 3.549 122.329 119.070 -0.483 0.000 2.495 54 H HA 0.751 5.307 4.556 -0.001 0.000 0.348 54 H C -0.660 174.489 175.328 -0.298 0.000 1.113 54 H CA -0.394 55.378 56.048 -0.460 0.000 1.195 54 H CB 2.151 31.418 29.762 -0.825 0.000 1.521 54 H HN 0.506 nan 8.280 nan 0.000 0.509 55 V N 2.592 122.386 119.914 -0.201 0.000 2.378 55 V HA 0.563 4.682 4.120 -0.001 0.000 0.288 55 V C 0.374 176.568 176.094 0.167 0.000 1.016 55 V CA -0.894 61.335 62.300 -0.118 0.000 0.840 55 V CB 1.184 32.683 31.823 -0.540 0.000 0.994 55 V HN 1.005 nan 8.190 nan 0.000 0.431 56 A N 4.459 127.383 122.820 0.173 0.000 2.327 56 A HA 0.388 4.707 4.320 -0.001 0.000 0.255 56 A C 1.160 178.723 177.584 -0.035 0.000 1.099 56 A CA -0.154 51.825 52.037 -0.096 0.000 0.801 56 A CB 0.244 18.997 19.000 -0.412 0.000 1.062 56 A HN 0.884 nan 8.150 nan 0.000 0.496 57 K N 0.253 120.606 120.400 -0.079 0.000 2.365 57 K HA -0.114 4.205 4.320 -0.001 0.000 0.199 57 K C 0.946 177.528 176.600 -0.030 0.000 1.045 57 K CA 1.344 57.619 56.287 -0.020 0.000 0.962 57 K CB -0.063 32.416 32.500 -0.035 0.000 0.759 57 K HN 0.798 nan 8.250 nan 0.000 0.469 58 N N -0.568 118.089 118.700 -0.071 0.000 2.373 58 N HA -0.003 4.736 4.740 -0.001 0.000 0.181 58 N C 1.133 176.627 175.510 -0.026 0.000 1.082 58 N CA 1.087 54.105 53.050 -0.054 0.000 0.885 58 N CB 0.728 39.166 38.487 -0.083 0.000 0.977 58 N HN 0.198 nan 8.380 nan 0.000 0.462 59 G N -0.437 108.355 108.800 -0.015 0.000 2.352 59 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.204 59 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.204 59 G C -0.534 174.375 174.900 0.013 0.000 1.004 59 G CA -0.021 45.088 45.100 0.014 0.000 0.648 59 G HN 0.386 nan 8.290 nan 0.000 0.491 60 D N 1.567 121.962 120.400 -0.009 0.000 2.443 60 D HA 0.422 5.061 4.640 -0.001 0.000 0.234 60 D C 0.579 176.914 176.300 0.059 0.000 1.172 60 D CA 0.793 54.802 54.000 0.016 0.000 0.878 60 D CB 0.561 41.348 40.800 -0.022 0.000 1.204 60 D HN 0.477 nan 8.370 nan 0.000 0.453 61 K N 0.100 120.539 120.400 0.066 0.000 2.422 61 K HA 0.593 4.912 4.320 -0.001 0.000 0.251 61 K C -1.336 175.247 176.600 -0.029 0.000 0.933 61 K CA -0.938 55.331 56.287 -0.030 0.000 0.798 61 K CB 3.076 35.482 32.500 -0.157 0.000 1.238 61 K HN 0.118 nan 8.250 nan 0.000 0.428 62 V N 4.440 124.262 119.914 -0.153 0.000 2.531 62 V HA 0.523 4.643 4.120 -0.001 0.000 0.301 62 V C -1.632 174.301 176.094 -0.269 0.000 1.034 62 V CA -0.657 61.589 62.300 -0.090 0.000 0.865 62 V CB 0.741 32.534 31.823 -0.050 0.000 0.995 62 V HN 0.568 nan 8.190 nan 0.000 0.424 63 F N 3.553 123.506 119.950 0.005 0.000 2.399 63 F HA 0.716 5.243 4.527 -0.001 0.000 0.334 63 F C 0.742 176.540 175.800 -0.004 0.000 1.097 63 F CA -0.328 57.672 58.000 0.001 0.000 1.076 63 F CB 2.169 41.169 39.000 -0.001 0.000 1.162 63 F HN 0.351 nan 8.300 nan 0.000 0.495 64 T N 2.362 117.005 114.554 0.148 0.000 2.861 64 T HA 0.583 4.932 4.350 -0.001 0.000 0.287 64 T C -1.016 173.734 174.700 0.084 0.000 1.003 64 T CA -0.632 61.517 62.100 0.081 0.000 0.977 64 T CB 1.743 70.612 68.868 0.001 0.000 0.996 64 T HN 0.258 nan 8.240 nan 0.000 0.448 65 V N 3.559 123.531 119.914 0.096 0.000 2.378 65 V HA 0.511 4.630 4.120 -0.001 0.000 0.288 65 V C 0.154 176.312 176.094 0.107 0.000 1.016 65 V CA -0.891 61.464 62.300 0.091 0.000 0.840 65 V CB 1.438 33.316 31.823 0.091 0.000 0.994 65 V HN 0.693 nan 8.190 nan 0.000 0.431 66 R N 3.603 124.138 120.500 0.057 0.000 2.312 66 R HA 0.658 4.997 4.340 -0.001 0.000 0.311 66 R C -1.185 175.197 176.300 0.138 0.000 1.004 66 R CA -0.213 55.920 56.100 0.055 0.000 0.902 66 R CB 1.036 31.332 30.300 -0.007 0.000 1.073 66 R HN 0.757 nan 8.270 nan 0.000 0.457 67 C N 2.970 122.393 119.300 0.206 0.000 2.507 67 C HA 0.599 5.058 4.460 -0.001 0.000 0.319 67 C C 0.770 175.962 174.990 0.336 0.000 1.208 67 C CA -0.782 58.434 59.018 0.330 0.000 1.619 67 C CB 1.468 29.487 27.740 0.465 0.000 2.230 67 C HN 0.990 nan 8.230 nan 0.000 0.492 68 G N 1.085 110.093 108.800 0.346 0.000 2.503 68 G HA2 0.591 4.550 3.960 -0.001 0.000 0.257 68 G HA3 0.591 4.550 3.960 -0.001 0.000 0.257 68 G C -0.523 174.440 174.900 0.106 0.000 1.214 68 G CA 0.227 45.393 45.100 0.110 0.000 0.839 68 G HN 1.338 nan 8.290 nan 0.000 0.559 69 A N -0.011 122.854 122.820 0.075 0.000 2.594 69 A HA 0.734 5.053 4.320 -0.001 0.000 0.295 69 A C 0.653 178.279 177.584 0.071 0.000 1.071 69 A CA 0.158 52.255 52.037 0.100 0.000 0.685 69 A CB 1.207 20.328 19.000 0.202 0.000 1.285 69 A HN 1.763 nan 8.150 nan 0.000 0.405 70 A N 0.606 123.446 122.820 0.034 0.000 2.235 70 A HA 0.265 4.584 4.320 -0.001 0.000 0.208 70 A C 1.775 179.430 177.584 0.120 0.000 1.172 70 A CA 1.425 53.483 52.037 0.035 0.000 0.786 70 A CB -0.447 18.522 19.000 -0.051 0.000 0.804 70 A HN 1.355 nan 8.150 nan 0.000 0.479 71 R N -2.780 117.799 120.500 0.131 0.000 1.373 71 R HA -0.239 4.101 4.340 -0.001 0.000 0.053 71 R C 0.288 176.632 176.300 0.074 0.000 0.951 71 R CA 1.925 58.086 56.100 0.102 0.000 1.972 71 R CB -1.977 28.343 30.300 0.034 0.000 0.285 71 R HN 0.794 nan 8.270 nan 0.000 0.723 72 L N 3.716 124.988 121.223 0.082 0.000 2.385 72 L HA 0.429 4.768 4.340 -0.001 0.000 0.281 72 L C 0.471 177.361 176.870 0.032 0.000 1.106 72 L CA 0.510 55.378 54.840 0.047 0.000 0.856 72 L CB 0.167 42.258 42.059 0.053 0.000 1.186 72 L HN 0.334 nan 8.230 nan 0.000 0.453 73 M N 2.903 122.534 119.600 0.052 0.000 2.618 73 M HA 0.707 5.186 4.480 -0.001 0.000 0.281 73 M C -0.484 175.874 176.300 0.096 0.000 1.267 73 M CA -0.664 54.684 55.300 0.079 0.000 0.845 73 M CB 1.896 34.613 32.600 0.196 0.000 1.732 73 M HN 0.490 nan 8.290 nan 0.000 0.461 74 S N -0.394 115.382 115.700 0.127 0.000 2.652 74 S HA 0.390 4.860 4.470 -0.001 0.000 0.270 74 S C 0.998 175.689 174.600 0.152 0.000 1.243 74 S CA 0.118 58.391 58.200 0.121 0.000 0.999 74 S CB 1.126 64.398 63.200 0.119 0.000 0.973 74 S HN 0.891 nan 8.310 nan 0.000 0.544 75 T N -0.691 113.928 114.554 0.108 0.000 2.881 75 T HA -0.092 4.257 4.350 -0.001 0.000 0.270 75 T C 1.784 176.558 174.700 0.123 0.000 1.068 75 T CA 1.418 63.576 62.100 0.098 0.000 1.131 75 T CB -0.945 67.960 68.868 0.062 0.000 0.871 75 T HN 0.500 nan 8.240 nan 0.000 0.479 76 S N 0.853 116.637 115.700 0.140 0.000 2.382 76 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 76 S C 1.849 176.574 174.600 0.208 0.000 1.027 76 S CA 1.319 59.610 58.200 0.152 0.000 0.991 76 S CB -0.523 62.767 63.200 0.151 0.000 0.823 76 S HN 0.776 nan 8.310 nan 0.000 0.469 77 H N 1.451 120.615 119.070 0.155 0.000 2.326 77 H HA 0.123 4.678 4.556 -0.001 0.000 0.301 77 H C 1.835 177.302 175.328 0.232 0.000 1.081 77 H CA 1.506 57.667 56.048 0.187 0.000 1.334 77 H CB -0.401 29.467 29.762 0.176 0.000 1.385 77 H HN 0.323 nan 8.280 nan 0.000 0.504 78 I N 0.077 120.752 120.570 0.175 0.000 2.208 78 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 78 I C 2.527 178.709 176.117 0.107 0.000 1.097 78 I CA 1.429 62.814 61.300 0.142 0.000 1.363 78 I CB -0.285 37.799 38.000 0.141 0.000 1.051 78 I HN 0.256 nan 8.210 nan 0.000 0.413 79 R N 0.412 120.972 120.500 0.099 0.000 2.096 79 R HA -0.224 4.115 4.340 -0.001 0.000 0.235 79 R C 2.213 178.562 176.300 0.083 0.000 1.127 79 R CA 1.595 57.743 56.100 0.080 0.000 0.968 79 R CB -0.361 29.983 30.300 0.073 0.000 0.861 79 R HN 0.434 nan 8.270 nan 0.000 0.440 80 E N 0.523 120.786 120.200 0.105 0.000 2.150 80 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 80 E C 1.805 178.465 176.600 0.101 0.000 0.985 80 E CA 0.970 57.441 56.400 0.118 0.000 0.814 80 E CB 0.050 29.870 29.700 0.201 0.000 0.752 80 E HN 0.383 nan 8.360 nan 0.000 0.466 81 A N 0.038 122.941 122.820 0.137 0.000 1.968 81 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 81 A C 2.333 180.025 177.584 0.180 0.000 1.169 81 A CA 1.020 53.164 52.037 0.178 0.000 0.638 81 A CB -0.584 18.538 19.000 0.205 0.000 0.812 81 A HN 0.484 nan 8.150 nan 0.000 0.446 82 C N -0.531 118.839 119.300 0.117 0.000 2.457 82 C HA -0.046 4.414 4.460 -0.001 0.000 0.278 82 C C 2.652 177.680 174.990 0.063 0.000 1.309 82 C CA 1.025 60.097 59.018 0.090 0.000 1.735 82 C CB -0.951 26.824 27.740 0.059 0.000 1.992 82 C HN 0.818 nan 8.230 nan 0.000 0.493 83 E N 1.250 121.473 120.200 0.040 0.000 2.031 83 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 83 E C 1.951 178.540 176.600 -0.018 0.000 0.994 83 E CA 1.495 57.896 56.400 0.003 0.000 0.800 83 E CB -0.286 29.414 29.700 0.001 0.000 0.752 83 E HN 0.615 nan 8.360 nan 0.000 0.447 84 I N 1.623 122.173 120.570 -0.033 0.000 2.118 84 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 84 I C 2.798 178.945 176.117 0.049 0.000 1.070 84 I CA 1.453 62.713 61.300 -0.067 0.000 1.327 84 I CB -0.529 37.230 38.000 -0.401 0.000 1.034 84 I HN 0.260 nan 8.210 nan 0.000 0.405 85 A N 0.573 123.495 122.820 0.169 0.000 1.940 85 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 85 A C 2.309 179.970 177.584 0.129 0.000 1.176 85 A CA 1.846 54.035 52.037 0.254 0.000 0.631 85 A CB -0.530 18.640 19.000 0.283 0.000 0.814 85 A HN 0.374 nan 8.150 nan 0.000 0.446 86 K N -0.593 119.837 120.400 0.050 0.000 2.097 86 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 86 K C 2.208 178.770 176.600 -0.065 0.000 1.049 86 K CA 1.619 57.904 56.287 -0.003 0.000 0.933 86 K CB -0.127 32.358 32.500 -0.024 0.000 0.717 86 K HN 0.522 nan 8.250 nan 0.000 0.442 87 K N -0.034 120.275 120.400 -0.152 0.000 2.062 87 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 87 K C 1.258 177.528 176.600 -0.550 0.000 1.051 87 K CA 1.366 57.401 56.287 -0.419 0.000 0.941 87 K CB 0.146 32.248 32.500 -0.664 0.000 0.719 87 K HN 0.039 nan 8.250 nan 0.000 0.440 88 F N -1.464 118.458 119.950 -0.047 0.000 2.752 88 F HA 0.163 4.689 4.527 -0.001 0.000 0.310 88 F C 0.950 176.766 175.800 0.027 0.000 1.097 88 F CA -0.603 57.377 58.000 -0.034 0.000 1.238 88 F CB 0.827 39.773 39.000 -0.090 0.000 1.061 88 F HN -0.024 nan 8.300 nan 0.000 0.591 89 C N 0.078 119.522 119.300 0.240 0.000 2.849 89 C HA 0.308 4.767 4.460 -0.001 0.000 0.271 89 C C 0.560 175.720 174.990 0.283 0.000 1.519 89 C CA -1.029 58.142 59.018 0.254 0.000 1.783 89 C CB -2.129 25.795 27.740 0.308 0.000 2.869 89 C HN 0.588 nan 8.230 nan 0.000 0.527 90 N N 1.348 120.164 118.700 0.194 0.000 2.708 90 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 90 N C 1.110 176.685 175.510 0.109 0.000 1.097 90 N CA 0.874 54.037 53.050 0.188 0.000 0.710 90 N CB -1.028 37.627 38.487 0.281 0.000 1.032 90 N HN 0.991 nan 8.380 nan 0.000 0.551 91 G N -1.783 107.053 108.800 0.059 0.000 2.179 91 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 91 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 91 G C -0.153 174.670 174.900 -0.129 0.000 0.977 91 G CA 0.639 45.702 45.100 -0.062 0.000 0.641 91 G HN 0.687 nan 8.290 nan 0.000 0.533 92 H N -0.255 118.899 119.070 0.139 0.000 2.483 92 H HA 0.841 5.396 4.556 -0.001 0.000 0.338 92 H C 0.674 176.074 175.328 0.120 0.000 1.152 92 H CA 0.154 56.288 56.048 0.143 0.000 1.264 92 H CB 1.656 31.517 29.762 0.164 0.000 1.510 92 H HN 0.870 nan 8.280 nan 0.000 0.530 93 L N -0.872 120.461 121.223 0.182 0.000 3.020 93 L HA 0.668 5.007 4.340 -0.001 0.000 0.273 93 L C -1.460 175.404 176.870 -0.010 0.000 1.018 93 L CA -1.334 53.493 54.840 -0.022 0.000 0.950 93 L CB 2.269 44.205 42.059 -0.205 0.000 1.510 93 L HN 0.829 nan 8.230 nan 0.000 0.404 94 R N -0.049 120.370 120.500 -0.136 0.000 2.781 94 R HA 0.779 5.118 4.340 -0.001 0.000 0.269 94 R C -2.126 174.094 176.300 -0.133 0.000 1.025 94 R CA -0.767 55.338 56.100 0.008 0.000 0.914 94 R CB 1.637 31.973 30.300 0.061 0.000 1.236 94 R HN 0.474 nan 8.270 nan 0.000 0.465 95 F N 0.408 120.321 119.950 -0.062 0.000 2.522 95 F HA 0.457 4.983 4.527 -0.001 0.000 0.324 95 F C 0.711 176.490 175.800 -0.035 0.000 1.077 95 F CA -0.369 57.601 58.000 -0.050 0.000 0.944 95 F CB 2.481 41.457 39.000 -0.038 0.000 1.175 95 F HN 0.755 nan 8.300 nan 0.000 0.468 96 T N -3.000 111.624 114.554 0.116 0.000 2.862 96 T HA 0.235 4.584 4.350 -0.001 0.000 0.276 96 T C 1.101 175.843 174.700 0.069 0.000 0.974 96 T CA 0.012 62.148 62.100 0.060 0.000 0.966 96 T CB 1.084 69.969 68.868 0.027 0.000 1.072 96 T HN 0.696 nan 8.240 nan 0.000 0.538 97 T N -1.841 112.731 114.554 0.030 0.000 3.160 97 T HA 0.141 4.490 4.350 -0.001 0.000 0.257 97 T C 1.228 175.939 174.700 0.017 0.000 1.147 97 T CA 0.124 62.234 62.100 0.016 0.000 1.064 97 T CB -0.306 68.560 68.868 -0.003 0.000 0.949 97 T HN 0.670 nan 8.240 nan 0.000 0.526 98 R N 0.811 121.333 120.500 0.037 0.000 2.565 98 R HA 0.270 4.609 4.340 -0.001 0.000 0.347 98 R C -0.084 176.257 176.300 0.067 0.000 1.010 98 R CA -0.336 55.788 56.100 0.041 0.000 1.126 98 R CB 0.311 30.642 30.300 0.051 0.000 1.331 98 R HN 0.226 nan 8.270 nan 0.000 0.552 99 N N 1.205 119.959 118.700 0.090 0.000 2.776 99 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 99 N C -0.929 174.690 175.510 0.182 0.000 1.111 99 N CA 0.767 53.910 53.050 0.155 0.000 0.711 99 N CB -1.119 37.420 38.487 0.087 0.000 1.065 99 N HN 0.300 nan 8.380 nan 0.000 0.556 100 N N 0.572 119.351 118.700 0.131 0.000 2.482 100 N HA 0.542 5.281 4.740 -0.001 0.000 0.279 100 N C 0.413 175.894 175.510 -0.050 0.000 1.182 100 N CA -0.221 52.889 53.050 0.100 0.000 0.969 100 N CB 1.147 39.717 38.487 0.137 0.000 1.201 100 N HN 0.132 nan 8.380 nan 0.000 0.523 101 I N 0.804 121.287 120.570 -0.146 0.000 2.441 101 I HA 0.254 4.423 4.170 -0.001 0.000 0.295 101 I C 0.049 175.943 176.117 -0.371 0.000 0.994 101 I CA -0.448 60.557 61.300 -0.492 0.000 1.144 101 I CB 1.372 39.018 38.000 -0.590 0.000 1.314 101 I HN 0.207 nan 8.210 nan 0.000 0.445 102 E N 5.525 125.443 120.200 -0.470 0.000 2.199 102 E HA 0.515 4.864 4.350 -0.001 0.000 0.269 102 E C -1.538 174.801 176.600 -0.436 0.000 0.899 102 E CA -0.630 55.594 56.400 -0.294 0.000 0.772 102 E CB 2.346 31.957 29.700 -0.149 0.000 1.155 102 E HN 0.271 nan 8.360 nan 0.000 0.408 103 F N 1.988 121.907 119.950 -0.052 0.000 2.469 103 F HA 0.488 5.015 4.527 -0.001 0.000 0.332 103 F C 0.133 175.933 175.800 0.001 0.000 1.103 103 F CA -0.759 57.224 58.000 -0.028 0.000 0.979 103 F CB 1.289 40.253 39.000 -0.061 0.000 1.137 103 F HN 0.167 nan 8.300 nan 0.000 0.463 104 M N 4.332 124.054 119.600 0.205 0.000 2.393 104 M HA 0.741 5.220 4.480 -0.001 0.000 0.316 104 M C -1.005 175.396 176.300 0.169 0.000 1.087 104 M CA -0.994 54.394 55.300 0.146 0.000 0.937 104 M CB 2.383 35.026 32.600 0.071 0.000 1.668 104 M HN 0.429 nan 8.290 nan 0.000 0.438 105 V N -1.079 118.944 119.914 0.182 0.000 3.130 105 V HA 0.656 4.776 4.120 -0.001 0.000 0.310 105 V C -0.714 175.535 176.094 0.258 0.000 1.158 105 V CA -0.728 61.681 62.300 0.181 0.000 1.029 105 V CB 2.051 33.951 31.823 0.129 0.000 1.057 105 V HN 0.936 nan 8.190 nan 0.000 0.436 106 D N 0.426 120.956 120.400 0.217 0.000 2.369 106 D HA 0.130 4.769 4.640 -0.001 0.000 0.211 106 D C 0.276 176.766 176.300 0.316 0.000 1.077 106 D CA 0.304 54.464 54.000 0.267 0.000 0.842 106 D CB -0.141 40.754 40.800 0.158 0.000 0.947 106 D HN 0.834 nan 8.370 nan 0.000 0.509 107 N N 0.066 118.857 118.700 0.152 0.000 2.284 107 N HA 0.106 4.845 4.740 -0.001 0.000 0.289 107 N C 0.049 175.321 175.510 -0.397 0.000 1.179 107 N CA -0.515 52.527 53.050 -0.013 0.000 0.774 107 N CB 1.892 40.385 38.487 0.010 0.000 1.548 107 N HN -0.165 nan 8.380 nan 0.000 0.473 108 E N 0.051 119.946 120.200 -0.507 0.000 2.204 108 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 108 E C 0.596 177.009 176.600 -0.311 0.000 0.990 108 E CA 1.067 57.111 56.400 -0.594 0.000 0.821 108 E CB 0.226 29.702 29.700 -0.373 0.000 0.750 108 E HN 0.542 nan 8.360 nan 0.000 0.477 109 E N 0.182 120.274 120.200 -0.179 0.000 2.046 109 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 109 E C 2.213 178.761 176.600 -0.086 0.000 0.982 109 E CA 1.052 57.389 56.400 -0.104 0.000 0.800 109 E CB -0.501 29.167 29.700 -0.053 0.000 0.756 109 E HN 0.155 nan 8.360 nan 0.000 0.449 110 T N 2.272 116.785 114.554 -0.068 0.000 2.788 110 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 110 T C 1.906 176.555 174.700 -0.085 0.000 1.044 110 T CA 1.007 63.108 62.100 0.002 0.000 1.139 110 T CB -0.278 68.618 68.868 0.047 0.000 0.867 110 T HN 0.023 nan 8.240 nan 0.000 0.454 111 L N 1.333 122.443 121.223 -0.189 0.000 2.017 111 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 111 L C 2.211 178.945 176.870 -0.227 0.000 1.073 111 L CA 1.826 56.523 54.840 -0.238 0.000 0.745 111 L CB -0.480 41.357 42.059 -0.371 0.000 0.894 111 L HN 0.061 nan 8.230 nan 0.000 0.432 112 K N -0.474 119.809 120.400 -0.195 0.000 2.103 112 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 112 K C 2.037 178.546 176.600 -0.153 0.000 1.048 112 K CA 1.306 57.502 56.287 -0.151 0.000 0.930 112 K CB -0.381 32.052 32.500 -0.112 0.000 0.716 112 K HN 0.511 nan 8.250 nan 0.000 0.444 113 A N 1.663 124.402 122.820 -0.135 0.000 1.873 113 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 113 A C 2.135 179.476 177.584 -0.406 0.000 1.186 113 A CA 1.048 53.028 52.037 -0.095 0.000 0.616 113 A CB -0.547 18.530 19.000 0.128 0.000 0.823 113 A HN 0.237 nan 8.150 nan 0.000 0.442 114 L N 0.219 120.965 121.223 -0.794 0.000 1.989 114 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 114 L C 2.358 178.796 176.870 -0.720 0.000 1.071 114 L CA 2.296 56.305 54.840 -1.385 0.000 0.749 114 L CB -0.799 40.672 42.059 -0.981 0.000 0.890 114 L HN 0.149 nan 8.230 nan 0.000 0.431 115 V N 0.356 120.022 119.914 -0.414 0.000 2.332 115 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 115 V C 2.850 178.835 176.094 -0.181 0.000 1.055 115 V CA 1.835 63.988 62.300 -0.244 0.000 1.038 115 V CB -1.490 30.239 31.823 -0.158 0.000 0.651 115 V HN 0.675 nan 8.190 nan 0.000 0.450 116 A N -0.206 122.515 122.820 -0.165 0.000 1.933 116 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 116 A C 2.104 179.643 177.584 -0.074 0.000 1.175 116 A CA 2.104 54.089 52.037 -0.087 0.000 0.628 116 A CB -0.630 18.333 19.000 -0.061 0.000 0.814 116 A HN 0.589 nan 8.150 nan 0.000 0.444 117 D N 0.125 120.442 120.400 -0.138 0.000 2.084 117 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 117 D C 1.906 178.153 176.300 -0.089 0.000 0.985 117 D CA 1.329 55.280 54.000 -0.082 0.000 0.826 117 D CB -0.342 40.426 40.800 -0.053 0.000 0.978 117 D HN 0.400 nan 8.370 nan 0.000 0.456 118 L N 0.144 121.254 121.223 -0.188 0.000 2.043 118 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 118 L C 2.517 179.430 176.870 0.073 0.000 1.075 118 L CA 1.338 56.109 54.840 -0.114 0.000 0.752 118 L CB -0.428 41.527 42.059 -0.172 0.000 0.891 118 L HN 0.024 nan 8.230 nan 0.000 0.432 119 K N -0.452 119.980 120.400 0.054 0.000 2.362 119 K HA -0.096 4.223 4.320 -0.001 0.000 0.200 119 K C 1.532 178.240 176.600 0.180 0.000 1.046 119 K CA 1.502 57.879 56.287 0.149 0.000 0.952 119 K CB -0.231 32.322 32.500 0.088 0.000 0.753 119 K HN 0.457 nan 8.250 nan 0.000 0.466 120 T N -1.084 113.531 114.554 0.102 0.000 3.278 120 T HA 0.171 4.521 4.350 -0.001 0.000 0.251 120 T C 0.196 174.943 174.700 0.079 0.000 1.039 120 T CA -0.454 61.694 62.100 0.081 0.000 0.935 120 T CB -0.115 68.780 68.868 0.046 0.000 1.034 120 T HN -0.029 nan 8.240 nan 0.000 0.575 121 R N 1.035 121.615 120.500 0.133 0.000 2.388 121 R HA 0.602 4.941 4.340 -0.001 0.000 0.314 121 R C -0.659 175.674 176.300 0.055 0.000 0.959 121 R CA -0.537 55.633 56.100 0.117 0.000 0.851 121 R CB 1.562 32.008 30.300 0.244 0.000 1.168 121 R HN 0.248 nan 8.270 nan 0.000 0.472 122 K N 2.299 122.647 120.400 -0.087 0.000 2.435 122 K HA 0.395 4.714 4.320 -0.001 0.000 0.251 122 K C -0.774 175.705 176.600 -0.202 0.000 0.954 122 K CA -0.789 55.395 56.287 -0.171 0.000 0.820 122 K CB 1.891 34.268 32.500 -0.206 0.000 1.292 122 K HN 0.142 nan 8.250 nan 0.000 0.436 123 F N 0.630 120.545 119.950 -0.059 0.000 2.435 123 F HA 0.094 4.621 4.527 -0.001 0.000 0.316 123 F C 1.746 177.514 175.800 -0.053 0.000 1.220 123 F CA 0.234 58.208 58.000 -0.044 0.000 1.241 123 F CB 0.592 39.555 39.000 -0.061 0.000 1.234 123 F HN 0.739 nan 8.300 nan 0.000 0.569 124 A N 1.359 124.291 122.820 0.187 0.000 1.883 124 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 124 A C 2.169 179.781 177.584 0.048 0.000 1.186 124 A CA 1.895 53.980 52.037 0.081 0.000 0.624 124 A CB -1.479 17.564 19.000 0.071 0.000 0.822 124 A HN 0.831 nan 8.150 nan 0.000 0.444 125 A N -2.299 120.553 122.820 0.055 0.000 2.125 125 A HA 0.301 4.621 4.320 -0.001 0.000 0.219 125 A C 2.037 179.610 177.584 -0.017 0.000 1.156 125 A CA 1.821 53.860 52.037 0.003 0.000 0.671 125 A CB -0.788 18.195 19.000 -0.027 0.000 0.794 125 A HN 1.933 nan 8.150 nan 0.000 0.459 126 G N -1.571 107.225 108.800 -0.006 0.000 2.284 126 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.201 126 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.201 126 G C 0.530 175.336 174.900 -0.157 0.000 0.998 126 G CA 0.491 45.536 45.100 -0.091 0.000 0.651 126 G HN 1.540 nan 8.290 nan 0.000 0.489 127 S N 0.571 116.250 115.700 -0.034 0.000 2.576 127 S HA 0.653 5.123 4.470 -0.001 0.000 0.276 127 S C 0.191 174.801 174.600 0.016 0.000 1.339 127 S CA -0.547 57.640 58.200 -0.022 0.000 1.039 127 S CB 0.796 64.028 63.200 0.053 0.000 0.902 127 S HN 0.405 nan 8.310 nan 0.000 0.516 128 F N 1.909 121.879 119.950 0.033 0.000 2.529 128 F HA 0.226 4.752 4.527 -0.001 0.000 0.365 128 F C 1.722 177.548 175.800 0.042 0.000 1.102 128 F CA 0.047 58.081 58.000 0.057 0.000 1.271 128 F CB 0.617 39.688 39.000 0.118 0.000 1.120 128 F HN 0.717 nan 8.300 nan 0.000 0.579 129 K N 2.217 122.669 120.400 0.086 0.000 2.137 129 K HA 0.053 4.372 4.320 -0.001 0.000 0.202 129 K C -0.194 176.185 176.600 -0.368 0.000 1.052 129 K CA 1.054 57.181 56.287 -0.266 0.000 0.961 129 K CB 0.140 32.356 32.500 -0.473 0.000 0.741 129 K HN 0.416 nan 8.250 nan 0.000 0.452 130 F N 1.531 121.630 119.950 0.249 0.000 2.646 130 F HA 0.232 4.758 4.527 -0.001 0.000 0.336 130 F C -2.444 173.482 175.800 0.210 0.000 1.437 130 F CA -2.379 55.765 58.000 0.239 0.000 1.142 130 F CB 0.967 40.087 39.000 0.200 0.000 1.530 130 F HN -0.166 nan 8.300 nan 0.000 0.591 131 P HA 0.130 nan 4.420 nan 0.000 0.271 131 P C -0.022 177.445 177.300 0.279 0.000 1.220 131 P CA 0.278 63.504 63.100 0.210 0.000 0.768 131 P CB 1.522 33.377 31.700 0.258 0.000 0.848 132 I N 2.447 123.107 120.570 0.150 0.000 2.428 132 I HA 0.571 4.740 4.170 -0.001 0.000 0.289 132 I C 1.291 177.413 176.117 0.008 0.000 1.019 132 I CA 0.551 61.916 61.300 0.109 0.000 1.351 132 I CB 0.817 38.828 38.000 0.019 0.000 1.412 132 I HN 0.641 nan 8.210 nan 0.000 0.513 133 G N 2.912 111.608 108.800 -0.172 0.000 2.350 133 G HA2 0.402 4.362 3.960 -0.001 0.000 0.276 133 G HA3 0.402 4.362 3.960 -0.001 0.000 0.276 133 G C 0.110 174.389 174.900 -1.036 0.000 1.313 133 G CA -0.005 44.700 45.100 -0.658 0.000 0.903 133 G HN 1.086 nan 8.290 nan 0.000 0.490 134 G N -1.831 106.156 108.800 -1.355 0.000 2.159 134 G HA2 0.230 4.190 3.960 -0.001 0.000 0.227 134 G HA3 0.230 4.190 3.960 -0.001 0.000 0.227 134 G C 0.698 175.384 174.900 -0.357 0.000 0.986 134 G CA 1.468 46.056 45.100 -0.853 0.000 0.651 134 G HN 2.466 nan 8.290 nan 0.000 0.523 135 T N -1.863 112.508 114.554 -0.306 0.000 2.948 135 T HA 0.877 5.226 4.350 -0.001 0.000 0.285 135 T C 1.368 175.989 174.700 -0.131 0.000 1.019 135 T CA 0.610 62.611 62.100 -0.166 0.000 1.013 135 T CB 2.051 70.846 68.868 -0.122 0.000 1.117 135 T HN 2.193 nan 8.240 nan 0.000 0.533 136 G N 0.663 109.419 108.800 -0.074 0.000 2.598 136 G HA2 0.126 4.085 3.960 -0.001 0.000 0.269 136 G HA3 0.126 4.085 3.960 -0.001 0.000 0.269 136 G C 0.430 175.295 174.900 -0.058 0.000 1.289 136 G CA -0.018 45.050 45.100 -0.054 0.000 0.926 136 G HN 1.934 nan 8.290 nan 0.000 0.567 137 A N 0.480 123.265 122.820 -0.058 0.000 3.030 137 A HA 0.610 4.930 4.320 -0.001 0.000 0.273 137 A C 1.018 178.569 177.584 -0.054 0.000 1.841 137 A CA 1.466 53.474 52.037 -0.048 0.000 1.479 137 A CB -1.228 17.732 19.000 -0.067 0.000 1.048 137 A HN 2.301 nan 8.150 nan 0.000 0.612 138 S N 0.602 116.265 115.700 -0.060 0.000 2.851 138 S HA 0.771 5.240 4.470 -0.001 0.000 0.317 138 S C -0.455 174.128 174.600 -0.028 0.000 1.144 138 S CA -0.764 57.393 58.200 -0.072 0.000 0.862 138 S CB 1.003 64.103 63.200 -0.165 0.000 1.259 138 S HN 0.328 nan 8.310 nan 0.000 0.564 139 I N 2.051 122.622 120.570 0.001 0.000 2.412 139 I HA 0.324 4.494 4.170 -0.001 0.000 0.279 139 I C 0.529 176.751 176.117 0.176 0.000 1.063 139 I CA -0.266 61.076 61.300 0.070 0.000 1.193 139 I CB 1.106 39.157 38.000 0.086 0.000 1.370 139 I HN 0.673 nan 8.210 nan 0.000 0.479 140 S N 4.617 120.398 115.700 0.135 0.000 2.625 140 S HA 0.177 4.646 4.470 -0.001 0.000 0.258 140 S C 0.671 175.459 174.600 0.313 0.000 1.256 140 S CA -0.344 58.018 58.200 0.271 0.000 0.983 140 S CB 0.629 63.894 63.200 0.108 0.000 1.032 140 S HN 0.647 nan 8.310 nan 0.000 0.572 141 N N 0.278 119.167 118.700 0.315 0.000 2.207 141 N HA -0.030 4.709 4.740 -0.001 0.000 0.220 141 N C -0.593 174.983 175.510 0.110 0.000 1.303 141 N CA 0.798 53.940 53.050 0.153 0.000 0.875 141 N CB -0.096 38.474 38.487 0.139 0.000 1.094 141 N HN 0.497 nan 8.380 nan 0.000 0.435 142 I N 1.612 122.243 120.570 0.102 0.000 2.330 142 I HA 0.108 4.277 4.170 -0.001 0.000 0.289 142 I C -0.068 176.145 176.117 0.162 0.000 1.001 142 I CA -0.848 60.514 61.300 0.104 0.000 1.193 142 I CB 1.585 39.622 38.000 0.061 0.000 1.345 142 I HN 0.095 nan 8.210 nan 0.000 0.461 143 V N 7.389 127.346 119.914 0.073 0.000 2.450 143 V HA 0.056 4.176 4.120 -0.001 0.000 0.281 143 V C 0.039 176.160 176.094 0.046 0.000 1.019 143 V CA 0.276 62.581 62.300 0.009 0.000 1.062 143 V CB -0.463 31.354 31.823 -0.009 0.000 0.979 143 V HN 0.851 nan 8.190 nan 0.000 0.477 144 H N 1.853 120.898 119.070 -0.042 0.000 3.038 144 H HA 0.898 5.453 4.556 -0.001 0.000 0.289 144 H C 0.003 175.297 175.328 -0.057 0.000 1.510 144 H CA -0.281 55.728 56.048 -0.065 0.000 1.227 144 H CB 1.525 31.229 29.762 -0.096 0.000 1.880 144 H HN 0.507 nan 8.280 nan 0.000 0.594 145 T N -3.141 111.472 114.554 0.098 0.000 2.644 145 T HA 0.208 4.558 4.350 -0.001 0.000 0.253 145 T C 0.629 175.370 174.700 0.068 0.000 0.910 145 T CA -0.770 61.345 62.100 0.026 0.000 1.066 145 T CB 0.919 69.787 68.868 0.001 0.000 1.484 145 T HN 0.548 nan 8.240 nan 0.000 0.560 146 Q N 0.214 120.043 119.800 0.049 0.000 2.089 146 Q HA 0.260 4.600 4.340 -0.001 0.000 0.195 146 Q C 1.620 177.655 176.000 0.060 0.000 0.963 146 Q CA 1.545 57.400 55.803 0.087 0.000 0.834 146 Q CB -1.129 27.702 28.738 0.154 0.000 0.906 146 Q HN 1.104 nan 8.270 nan 0.000 0.452 147 G N 0.500 109.293 108.800 -0.011 0.000 2.564 147 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.273 147 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.273 147 G C 0.236 175.168 174.900 0.054 0.000 1.242 147 G CA 0.151 45.165 45.100 -0.143 0.000 0.951 147 G HN 0.368 nan 8.290 nan 0.000 0.564 148 W N 0.124 121.472 121.300 0.080 0.000 2.961 148 W HA 0.240 4.900 4.660 -0.002 0.000 0.240 148 W C 2.386 178.961 176.519 0.093 0.000 1.305 148 W CA 0.615 58.013 57.345 0.087 0.000 1.465 148 W CB -1.372 28.142 29.460 0.090 0.000 1.135 148 W HN 0.303 nan 8.180 nan 0.000 0.688 149 V N -0.786 119.297 119.914 0.281 0.000 2.667 149 V HA -0.222 3.897 4.120 -0.001 0.000 0.252 149 V C 1.214 177.494 176.094 0.311 0.000 1.065 149 V CA 1.940 64.385 62.300 0.242 0.000 1.083 149 V CB -0.574 31.355 31.823 0.177 0.000 0.692 149 V HN 0.163 nan 8.190 nan 0.000 0.468 150 Y N -2.505 117.875 120.300 0.132 0.000 2.551 150 Y HA 0.334 4.884 4.550 -0.001 0.000 0.297 150 Y C 0.866 176.855 175.900 0.148 0.000 0.968 150 Y CA -0.689 57.482 58.100 0.118 0.000 1.039 150 Y CB 0.408 38.918 38.460 0.083 0.000 1.418 150 Y HN 0.157 nan 8.280 nan 0.000 0.589 151 C N 2.657 122.104 119.300 0.244 0.000 2.398 151 C HA 0.291 4.751 4.460 -0.001 0.000 0.364 151 C C 1.777 176.902 174.990 0.225 0.000 1.219 151 C CA 0.234 59.385 59.018 0.223 0.000 2.312 151 C CB 0.215 28.058 27.740 0.171 0.000 2.428 151 C HN 0.650 nan 8.230 nan 0.000 0.564 152 H N 1.393 120.529 119.070 0.109 0.000 2.575 152 H HA 0.094 4.649 4.556 -0.001 0.000 0.267 152 H C 1.093 176.586 175.328 0.274 0.000 0.966 152 H CA 1.082 57.226 56.048 0.160 0.000 1.165 152 H CB -0.671 29.154 29.762 0.105 0.000 1.433 152 H HN 0.700 nan 8.280 nan 0.000 0.544 153 T N -1.323 113.126 114.554 -0.174 0.000 3.129 153 T HA 0.277 4.626 4.350 -0.001 0.000 0.267 153 T C -2.269 172.509 174.700 0.129 0.000 1.018 153 T CA -1.160 60.941 62.100 0.002 0.000 0.903 153 T CB 0.181 68.970 68.868 -0.132 0.000 1.067 153 T HN 0.189 nan 8.240 nan 0.000 0.549 154 P HA 0.459 nan 4.420 nan 0.000 0.274 154 P C 0.260 177.692 177.300 0.220 0.000 1.231 154 P CA -0.229 62.950 63.100 0.130 0.000 0.790 154 P CB 1.407 33.163 31.700 0.093 0.000 0.951 155 A N 0.923 123.769 122.820 0.045 0.000 2.431 155 A HA 0.342 4.661 4.320 -0.001 0.000 0.239 155 A C 0.819 178.458 177.584 0.091 0.000 1.230 155 A CA 0.510 52.549 52.037 0.004 0.000 0.928 155 A CB 0.035 18.766 19.000 -0.449 0.000 1.006 155 A HN 0.629 nan 8.150 nan 0.000 0.520 156 T N -1.692 112.816 114.554 -0.077 0.000 2.693 156 T HA 0.413 4.763 4.350 -0.001 0.000 0.304 156 T C -2.105 172.004 174.700 -0.984 0.000 1.471 156 T CA -0.382 61.513 62.100 -0.342 0.000 0.993 156 T CB 1.486 70.208 68.868 -0.244 0.000 1.554 156 T HN 0.149 nan 8.240 nan 0.000 0.496 157 D N -0.489 119.111 120.400 -1.332 0.000 2.388 157 D HA 0.784 5.424 4.640 -0.001 0.000 0.254 157 D C 0.641 176.511 176.300 -0.717 0.000 1.111 157 D CA 0.257 53.544 54.000 -1.189 0.000 0.993 157 D CB 1.556 41.762 40.800 -0.990 0.000 1.118 157 D HN 0.606 nan 8.370 nan 0.000 0.502 158 A N 0.246 122.781 122.820 -0.474 0.000 2.011 158 A HA 0.102 4.422 4.320 -0.001 0.000 0.204 158 A C 2.009 179.330 177.584 -0.439 0.000 1.520 158 A CA 0.471 52.290 52.037 -0.363 0.000 0.819 158 A CB -0.540 18.387 19.000 -0.123 0.000 1.087 158 A HN 0.468 nan 8.150 nan 0.000 0.526 159 S N 0.516 116.027 115.700 -0.316 0.000 2.370 159 S HA -0.084 4.385 4.470 -0.001 0.000 0.226 159 S C 2.020 176.439 174.600 -0.301 0.000 1.033 159 S CA 1.427 59.437 58.200 -0.317 0.000 1.011 159 S CB -0.660 62.462 63.200 -0.129 0.000 0.852 159 S HN 0.746 nan 8.310 nan 0.000 0.457 160 G N 2.527 111.170 108.800 -0.262 0.000 2.480 160 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 160 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 160 G C -0.836 173.857 174.900 -0.345 0.000 1.200 160 G CA 0.869 45.866 45.100 -0.171 0.000 0.782 160 G HN 0.412 nan 8.290 nan 0.000 0.554 161 P HA -0.056 nan 4.420 nan 0.000 0.215 161 P C 2.165 179.227 177.300 -0.396 0.000 1.153 161 P CA 0.900 63.555 63.100 -0.740 0.000 0.853 161 P CB -0.113 30.953 31.700 -1.056 0.000 0.788 162 V N 0.324 119.989 119.914 -0.415 0.000 2.343 162 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 162 V C 2.507 178.473 176.094 -0.215 0.000 1.051 162 V CA 2.119 64.221 62.300 -0.330 0.000 1.036 162 V CB -1.013 30.485 31.823 -0.542 0.000 0.654 162 V HN 0.126 nan 8.190 nan 0.000 0.451 163 K N 1.420 121.698 120.400 -0.203 0.000 2.057 163 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 163 K C 2.003 178.562 176.600 -0.068 0.000 1.049 163 K CA 1.938 58.153 56.287 -0.120 0.000 0.931 163 K CB -0.763 31.672 32.500 -0.107 0.000 0.714 163 K HN 0.347 nan 8.250 nan 0.000 0.440 164 A N 0.266 123.053 122.820 -0.055 0.000 1.902 164 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 164 A C 2.345 179.928 177.584 -0.001 0.000 1.181 164 A CA 1.822 53.861 52.037 0.004 0.000 0.623 164 A CB -0.746 18.299 19.000 0.075 0.000 0.818 164 A HN 0.132 nan 8.150 nan 0.000 0.443 165 V N -0.236 119.655 119.914 -0.038 0.000 2.358 165 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 165 V C 2.608 178.709 176.094 0.011 0.000 1.047 165 V CA 1.809 64.098 62.300 -0.018 0.000 1.035 165 V CB -0.618 31.174 31.823 -0.052 0.000 0.658 165 V HN 0.475 nan 8.190 nan 0.000 0.452 166 M N -0.514 119.084 119.600 -0.002 0.000 2.229 166 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 166 M C 1.883 178.251 176.300 0.113 0.000 1.063 166 M CA 1.330 56.655 55.300 0.041 0.000 1.114 166 M CB -1.264 31.334 32.600 -0.004 0.000 1.387 166 M HN 0.323 nan 8.290 nan 0.000 0.420 167 D N 0.400 120.834 120.400 0.057 0.000 2.117 167 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 167 D C 1.989 178.344 176.300 0.093 0.000 0.987 167 D CA 1.031 55.058 54.000 0.045 0.000 0.829 167 D CB 0.016 40.813 40.800 -0.004 0.000 0.961 167 D HN 0.277 nan 8.370 nan 0.000 0.460 168 E N 0.054 120.300 120.200 0.077 0.000 2.106 168 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 168 E C 1.488 178.154 176.600 0.110 0.000 0.984 168 E CA 0.417 56.867 56.400 0.083 0.000 0.806 168 E CB -0.005 29.732 29.700 0.061 0.000 0.750 168 E HN 0.363 nan 8.360 nan 0.000 0.458 169 L N 0.634 121.929 121.223 0.119 0.000 2.912 169 L HA 0.178 4.518 4.340 -0.001 0.000 0.240 169 L C 1.283 178.255 176.870 0.169 0.000 1.262 169 L CA -0.448 54.464 54.840 0.120 0.000 1.058 169 L CB -0.180 41.931 42.059 0.087 0.000 1.383 169 L HN -0.065 nan 8.230 nan 0.000 0.512 170 F N 1.179 121.158 119.950 0.049 0.000 2.186 170 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 170 F C 2.366 178.226 175.800 0.101 0.000 1.090 170 F CA 1.435 59.473 58.000 0.063 0.000 1.307 170 F CB 0.334 39.361 39.000 0.046 0.000 1.019 170 F HN 0.160 nan 8.300 nan 0.000 0.489 171 E N 0.442 120.725 120.200 0.137 0.000 2.085 171 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 171 E C 1.953 178.535 176.600 -0.030 0.000 0.994 171 E CA 1.373 57.796 56.400 0.038 0.000 0.801 171 E CB -0.525 29.218 29.700 0.072 0.000 0.743 171 E HN 0.529 nan 8.360 nan 0.000 0.453 172 E N -0.274 119.930 120.200 0.007 0.000 2.418 172 E HA -0.105 4.244 4.350 -0.001 0.000 0.197 172 E C 1.770 178.361 176.600 -0.016 0.000 1.026 172 E CA 0.239 56.638 56.400 -0.001 0.000 0.862 172 E CB -0.262 29.457 29.700 0.032 0.000 0.799 172 E HN 0.281 nan 8.360 nan 0.000 0.518 173 F N 1.868 121.698 119.950 -0.201 0.000 2.317 173 F HA -0.060 4.467 4.527 -0.001 0.000 0.293 173 F C 2.143 177.769 175.800 -0.289 0.000 1.085 173 F CA 1.520 59.377 58.000 -0.238 0.000 1.390 173 F CB 0.111 38.930 39.000 -0.302 0.000 1.077 173 F HN -0.086 nan 8.300 nan 0.000 0.517 174 T N -1.316 113.092 114.554 -0.244 0.000 3.272 174 T HA 0.289 4.639 4.350 -0.001 0.000 0.250 174 T C 0.268 174.850 174.700 -0.197 0.000 1.082 174 T CA 0.286 62.224 62.100 -0.270 0.000 0.968 174 T CB -0.939 67.749 68.868 -0.300 0.000 1.015 174 T HN 0.276 nan 8.240 nan 0.000 0.563 175 S N 0.199 115.792 115.700 -0.180 0.000 2.625 175 S HA 0.698 5.167 4.470 -0.001 0.000 0.271 175 S C -0.944 173.579 174.600 -0.127 0.000 1.161 175 S CA -1.206 56.916 58.200 -0.129 0.000 0.820 175 S CB 1.400 64.548 63.200 -0.086 0.000 1.137 175 S HN 0.226 nan 8.310 nan 0.000 0.470 176 M N 1.992 121.530 119.600 -0.104 0.000 2.389 176 M HA 0.351 4.831 4.480 -0.001 0.000 0.206 176 M C 0.337 176.584 176.300 -0.088 0.000 0.976 176 M CA -0.239 55.002 55.300 -0.098 0.000 0.648 176 M CB 0.876 33.417 32.600 -0.097 0.000 1.474 176 M HN 0.873 nan 8.290 nan 0.000 0.398 177 R N 0.082 120.533 120.500 -0.082 0.000 2.543 177 R HA 0.441 4.780 4.340 -0.001 0.000 0.323 177 R C -0.479 175.758 176.300 -0.106 0.000 1.002 177 R CA -0.333 55.713 56.100 -0.090 0.000 1.106 177 R CB 0.319 30.573 30.300 -0.076 0.000 1.280 177 R HN 0.405 nan 8.270 nan 0.000 0.549 178 L N 0.887 122.055 121.223 -0.091 0.000 2.416 178 L HA 0.404 4.743 4.340 -0.001 0.000 0.262 178 L C -1.511 175.274 176.870 -0.143 0.000 1.093 178 L CA -2.562 52.219 54.840 -0.098 0.000 0.801 178 L CB 1.110 43.181 42.059 0.021 0.000 1.191 178 L HN -0.173 nan 8.230 nan 0.000 0.459 179 P HA -0.020 nan 4.420 nan 0.000 0.221 179 P C -0.326 176.911 177.300 -0.105 0.000 1.150 179 P CA 0.760 63.725 63.100 -0.224 0.000 0.800 179 P CB 0.367 31.856 31.700 -0.351 0.000 0.787 180 A N -1.571 121.269 122.820 0.033 0.000 2.511 180 A HA 0.504 4.823 4.320 -0.001 0.000 0.293 180 A C -0.946 176.687 177.584 0.082 0.000 1.098 180 A CA -0.878 51.197 52.037 0.064 0.000 0.643 180 A CB -0.085 18.989 19.000 0.122 0.000 1.302 180 A HN 0.039 nan 8.150 nan 0.000 0.446 181 I N -1.012 119.586 120.570 0.047 0.000 2.813 181 I HA 0.537 4.706 4.170 -0.001 0.000 0.287 181 I C -0.646 175.479 176.117 0.013 0.000 1.196 181 I CA -0.315 60.999 61.300 0.023 0.000 1.421 181 I CB 0.552 38.554 38.000 0.004 0.000 1.365 181 I HN 0.185 nan 8.210 nan 0.000 0.591 182 V N 5.971 125.885 119.914 0.001 0.000 2.349 182 V HA 0.406 4.525 4.120 -0.001 0.000 0.284 182 V C -0.095 175.986 176.094 -0.021 0.000 1.014 182 V CA -0.657 61.618 62.300 -0.041 0.000 0.826 182 V CB 1.049 32.850 31.823 -0.035 0.000 1.009 182 V HN 0.661 nan 8.190 nan 0.000 0.431 183 R N 3.532 124.014 120.500 -0.030 0.000 2.254 183 R HA 0.632 4.971 4.340 -0.001 0.000 0.318 183 R C -0.710 175.582 176.300 -0.014 0.000 1.031 183 R CA -0.474 55.618 56.100 -0.013 0.000 0.905 183 R CB 1.610 31.898 30.300 -0.021 0.000 1.050 183 R HN 0.419 nan 8.270 nan 0.000 0.456 184 V N 1.852 121.768 119.914 0.003 0.000 2.495 184 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 184 V C -0.068 176.030 176.094 0.006 0.000 1.031 184 V CA -0.569 61.732 62.300 0.001 0.000 0.871 184 V CB 2.070 33.897 31.823 0.006 0.000 0.988 184 V HN 0.768 nan 8.190 nan 0.000 0.432 185 S N 4.300 119.999 115.700 -0.001 0.000 2.564 185 S HA 0.812 5.281 4.470 -0.001 0.000 0.274 185 S C -1.072 173.522 174.600 -0.009 0.000 1.124 185 S CA -0.580 57.624 58.200 0.006 0.000 0.869 185 S CB 2.190 65.391 63.200 0.002 0.000 1.105 185 S HN 0.741 nan 8.310 nan 0.000 0.472 186 L N 1.629 122.849 121.223 -0.006 0.000 2.422 186 L HA 0.925 5.264 4.340 -0.001 0.000 0.264 186 L C -1.322 175.528 176.870 -0.033 0.000 0.984 186 L CA -0.582 54.230 54.840 -0.047 0.000 0.819 186 L CB 1.618 43.609 42.059 -0.112 0.000 1.330 186 L HN 0.825 nan 8.230 nan 0.000 0.410 187 A N 2.585 125.371 122.820 -0.057 0.000 2.343 187 A HA 0.475 4.794 4.320 -0.001 0.000 0.316 187 A C 0.607 178.134 177.584 -0.096 0.000 1.104 187 A CA -0.314 51.692 52.037 -0.051 0.000 0.768 187 A CB 1.072 20.058 19.000 -0.024 0.000 1.213 187 A HN 1.087 nan 8.150 nan 0.000 0.456 188 C N 0.527 119.769 119.300 -0.097 0.000 2.464 188 C HA 0.362 4.821 4.460 -0.001 0.000 0.278 188 C C 1.116 176.043 174.990 -0.106 0.000 1.375 188 C CA 0.045 58.980 59.018 -0.139 0.000 1.761 188 C CB -2.263 25.396 27.740 -0.135 0.000 1.944 188 C HN 1.302 nan 8.230 nan 0.000 0.509 189 C N -0.486 118.771 119.300 -0.071 0.000 3.291 189 C HA 0.728 5.187 4.460 -0.001 0.000 0.316 189 C C 1.256 176.218 174.990 -0.047 0.000 1.391 189 C CA -0.473 58.507 59.018 -0.064 0.000 1.394 189 C CB 0.197 27.931 27.740 -0.010 0.000 1.744 189 C HN 0.637 nan 8.230 nan 0.000 0.461 190 I N -0.074 120.472 120.570 -0.039 0.000 2.953 190 I HA -0.052 4.117 4.170 -0.001 0.000 0.271 190 I C 1.582 177.675 176.117 -0.040 0.000 1.286 190 I CA 1.586 62.863 61.300 -0.039 0.000 1.449 190 I CB -1.282 36.695 38.000 -0.038 0.000 1.086 190 I HN 0.743 nan 8.210 nan 0.000 0.483 191 N N 1.076 119.761 118.700 -0.025 0.000 2.348 191 N HA -0.076 4.663 4.740 -0.001 0.000 0.185 191 N C 0.509 175.999 175.510 -0.033 0.000 1.019 191 N CA 0.881 53.915 53.050 -0.027 0.000 0.880 191 N CB -0.218 38.262 38.487 -0.013 0.000 0.965 191 N HN 0.335 nan 8.380 nan 0.000 0.437 192 M N 0.458 120.044 119.600 -0.024 0.000 2.212 192 M HA -0.209 4.270 4.480 -0.001 0.000 0.193 192 M C -0.710 175.603 176.300 0.022 0.000 0.493 192 M CA -0.223 55.075 55.300 -0.002 0.000 0.427 192 M CB -1.749 30.850 32.600 -0.003 0.000 1.120 192 M HN 0.226 nan 8.290 nan 0.000 0.929 193 C N 0.848 120.155 119.300 0.012 0.000 2.679 193 C HA 0.536 4.995 4.460 -0.001 0.000 0.417 193 C C 1.616 176.628 174.990 0.036 0.000 1.302 193 C CA 0.747 59.777 59.018 0.020 0.000 1.973 193 C CB -0.269 27.476 27.740 0.008 0.000 2.715 193 C HN 1.046 nan 8.230 nan 0.000 0.628 194 G N 1.870 110.698 108.800 0.048 0.000 2.516 194 G HA2 0.237 4.197 3.960 -0.001 0.000 0.220 194 G HA3 0.237 4.197 3.960 -0.001 0.000 0.220 194 G C 0.047 174.995 174.900 0.080 0.000 1.165 194 G CA -0.020 45.105 45.100 0.041 0.000 1.013 194 G HN 1.693 nan 8.290 nan 0.000 0.590 195 A N -0.961 121.882 122.820 0.038 0.000 2.616 195 A HA 0.700 5.019 4.320 -0.001 0.000 0.294 195 A C 1.788 179.353 177.584 -0.031 0.000 1.091 195 A CA 1.295 53.316 52.037 -0.026 0.000 0.971 195 A CB 0.350 19.315 19.000 -0.059 0.000 1.222 195 A HN 1.491 nan 8.150 nan 0.000 0.521 196 V N 1.141 121.095 119.914 0.066 0.000 2.287 196 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 196 V C 2.574 178.722 176.094 0.090 0.000 1.053 196 V CA 2.318 64.657 62.300 0.066 0.000 1.027 196 V CB -0.884 30.983 31.823 0.073 0.000 0.646 196 V HN 0.934 nan 8.190 nan 0.000 0.447 197 H N -0.183 118.927 119.070 0.068 0.000 2.567 197 H HA -0.038 4.518 4.556 -0.001 0.000 0.276 197 H C 1.309 176.767 175.328 0.217 0.000 1.016 197 H CA 1.210 57.342 56.048 0.140 0.000 1.186 197 H CB -0.719 29.132 29.762 0.148 0.000 1.351 197 H HN 0.668 nan 8.280 nan 0.000 0.605 198 C N -0.569 118.579 119.300 -0.252 0.000 3.144 198 C HA 0.688 5.147 4.460 -0.001 0.000 0.253 198 C C -0.139 174.781 174.990 -0.116 0.000 2.010 198 C CA -0.754 58.142 59.018 -0.203 0.000 1.698 198 C CB -0.900 26.626 27.740 -0.357 0.000 3.346 198 C HN 0.261 nan 8.230 nan 0.000 0.449 199 S N 0.990 116.655 115.700 -0.058 0.000 2.621 199 S HA 0.395 4.864 4.470 -0.001 0.000 0.302 199 S C 0.231 174.816 174.600 -0.026 0.000 1.093 199 S CA -0.263 57.912 58.200 -0.042 0.000 1.017 199 S CB 1.666 64.849 63.200 -0.029 0.000 1.077 199 S HN 0.487 nan 8.310 nan 0.000 0.517 200 D N 0.696 121.070 120.400 -0.043 0.000 2.144 200 D HA 0.049 4.689 4.640 -0.001 0.000 0.199 200 D C -0.065 176.212 176.300 -0.038 0.000 0.984 200 D CA 1.237 55.198 54.000 -0.065 0.000 0.834 200 D CB 0.046 40.773 40.800 -0.121 0.000 0.955 200 D HN 0.343 nan 8.370 nan 0.000 0.465 201 I N -0.082 120.476 120.570 -0.021 0.000 2.534 201 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 201 I C -0.171 175.950 176.117 0.008 0.000 1.077 201 I CA -0.824 60.480 61.300 0.006 0.000 1.051 201 I CB 2.439 40.444 38.000 0.009 0.000 1.234 201 I HN -0.123 nan 8.210 nan 0.000 0.425 202 G N 6.490 115.301 108.800 0.018 0.000 2.524 202 G HA2 0.835 4.794 3.960 -0.001 0.000 0.310 202 G HA3 0.835 4.794 3.960 -0.001 0.000 0.310 202 G C -1.358 173.542 174.900 -0.000 0.000 1.279 202 G CA -0.526 44.581 45.100 0.012 0.000 0.974 202 G HN 0.415 nan 8.290 nan 0.000 0.484 203 L N 1.501 122.709 121.223 -0.025 0.000 2.406 203 L HA 0.640 4.979 4.340 -0.001 0.000 0.272 203 L C -0.740 176.089 176.870 -0.067 0.000 0.980 203 L CA -1.096 53.710 54.840 -0.056 0.000 0.831 203 L CB 2.169 44.169 42.059 -0.098 0.000 1.253 203 L HN 0.380 nan 8.230 nan 0.000 0.406 204 V N 2.279 122.154 119.914 -0.064 0.000 2.638 204 V HA 0.751 4.870 4.120 -0.001 0.000 0.306 204 V C 0.224 176.264 176.094 -0.090 0.000 1.052 204 V CA -0.214 62.044 62.300 -0.069 0.000 0.885 204 V CB 2.055 33.854 31.823 -0.040 0.000 0.999 204 V HN 0.770 nan 8.190 nan 0.000 0.424 205 G N 6.709 115.438 108.800 -0.117 0.000 2.378 205 G HA2 0.559 4.518 3.960 -0.001 0.000 0.255 205 G HA3 0.559 4.518 3.960 -0.001 0.000 0.255 205 G C -0.510 174.304 174.900 -0.144 0.000 1.270 205 G CA -0.075 44.945 45.100 -0.133 0.000 0.876 205 G HN 1.266 nan 8.290 nan 0.000 0.521 206 I N -0.716 119.785 120.570 -0.114 0.000 2.865 206 I HA 0.618 4.787 4.170 -0.001 0.000 0.302 206 I C -0.814 175.251 176.117 -0.087 0.000 1.140 206 I CA -1.412 59.831 61.300 -0.096 0.000 1.021 206 I CB 2.191 40.227 38.000 0.060 0.000 1.233 206 I HN 0.476 nan 8.210 nan 0.000 0.427 207 H N 2.198 121.358 119.070 0.150 0.000 2.544 207 H HA 0.606 5.161 4.556 -0.001 0.000 0.342 207 H C -0.259 175.062 175.328 -0.013 0.000 1.185 207 H CA -0.812 55.295 56.048 0.098 0.000 1.264 207 H CB 1.618 31.444 29.762 0.107 0.000 1.607 207 H HN 0.470 nan 8.280 nan 0.000 0.550 208 R N 0.335 120.743 120.500 -0.153 0.000 2.566 208 R HA 0.221 4.560 4.340 -0.001 0.000 0.388 208 R C -0.573 175.093 176.300 -1.057 0.000 0.989 208 R CA -0.077 55.597 56.100 -0.710 0.000 1.164 208 R CB 0.662 30.633 30.300 -0.549 0.000 1.459 208 R HN 0.451 nan 8.270 nan 0.000 0.553 209 K N 0.980 121.011 120.400 -0.616 0.000 2.468 209 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 209 K C -2.887 173.724 176.600 0.017 0.000 0.932 209 K CA -2.095 53.994 56.287 -0.329 0.000 0.794 209 K CB 2.507 34.903 32.500 -0.174 0.000 1.241 209 K HN -0.249 nan 8.250 nan 0.000 0.428 210 P HA 0.103 nan 4.420 nan 0.000 0.270 210 P C -2.509 174.814 177.300 0.038 0.000 1.223 210 P CA -0.996 62.217 63.100 0.188 0.000 0.785 210 P CB -0.096 31.695 31.700 0.152 0.000 0.923 211 P HA 0.165 nan 4.420 nan 0.000 0.269 211 P C -0.350 176.917 177.300 -0.055 0.000 1.215 211 P CA 0.325 63.389 63.100 -0.060 0.000 0.780 211 P CB 0.332 32.007 31.700 -0.042 0.000 0.898 212 M N 1.724 121.273 119.600 -0.085 0.000 2.314 212 M HA 0.349 4.828 4.480 -0.001 0.000 0.342 212 M C -0.001 176.243 176.300 -0.092 0.000 1.171 212 M CA -0.045 55.212 55.300 -0.071 0.000 1.098 212 M CB 0.620 33.176 32.600 -0.072 0.000 1.559 212 M HN 0.151 nan 8.290 nan 0.000 0.459 213 I N 1.582 122.075 120.570 -0.128 0.000 2.382 213 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 213 I C -0.379 175.565 176.117 -0.288 0.000 1.002 213 I CA -0.476 60.665 61.300 -0.265 0.000 1.135 213 I CB 1.359 39.050 38.000 -0.516 0.000 1.288 213 I HN 0.557 nan 8.210 nan 0.000 0.448 214 D N 5.382 125.675 120.400 -0.178 0.000 2.619 214 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 214 D C 1.239 177.501 176.300 -0.063 0.000 1.133 214 D CA 0.076 54.029 54.000 -0.078 0.000 1.017 214 D CB 0.104 40.891 40.800 -0.023 0.000 1.077 214 D HN 0.454 nan 8.370 nan 0.000 0.503 215 H N 0.534 119.613 119.070 0.014 0.000 2.357 215 H HA -0.159 4.396 4.556 -0.002 0.000 0.296 215 H C 1.769 177.104 175.328 0.011 0.000 1.108 215 H CA 1.873 57.928 56.048 0.013 0.000 1.273 215 H CB 0.321 30.089 29.762 0.010 0.000 1.367 215 H HN 0.438 nan 8.280 nan 0.000 0.498 216 E N 0.132 120.411 120.200 0.132 0.000 2.118 216 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 216 E C 1.047 177.677 176.600 0.050 0.000 0.992 216 E CA 1.277 57.722 56.400 0.075 0.000 0.804 216 E CB 0.184 29.916 29.700 0.053 0.000 0.741 216 E HN 0.517 nan 8.360 nan 0.000 0.458 217 N N -0.188 118.535 118.700 0.039 0.000 2.210 217 N HA 0.013 4.752 4.740 -0.001 0.000 0.203 217 N C 1.687 177.209 175.510 0.021 0.000 1.175 217 N CA -0.069 52.996 53.050 0.025 0.000 0.894 217 N CB 0.328 38.827 38.487 0.019 0.000 1.041 217 N HN 0.163 nan 8.380 nan 0.000 0.506 218 L N 1.806 123.041 121.223 0.019 0.000 1.978 218 L HA -0.288 4.052 4.340 -0.001 0.000 0.218 218 L C 2.328 179.208 176.870 0.017 0.000 1.075 218 L CA 1.966 56.812 54.840 0.011 0.000 0.767 218 L CB -0.391 41.666 42.059 -0.003 0.000 0.890 218 L HN 0.116 nan 8.230 nan 0.000 0.434 219 A N -0.103 122.732 122.820 0.026 0.000 1.896 219 A HA -0.302 4.017 4.320 -0.001 0.000 0.220 219 A C 2.043 179.636 177.584 0.015 0.000 1.206 219 A CA 2.333 54.383 52.037 0.022 0.000 0.647 219 A CB -0.792 18.224 19.000 0.026 0.000 0.828 219 A HN 0.715 nan 8.150 nan 0.000 0.455 220 E N -0.574 119.634 120.200 0.014 0.000 2.152 220 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 220 E C 1.620 178.223 176.600 0.004 0.000 0.983 220 E CA 0.713 57.119 56.400 0.009 0.000 0.818 220 E CB -0.420 29.285 29.700 0.008 0.000 0.758 220 E HN 0.461 nan 8.360 nan 0.000 0.467 221 L N 0.397 121.623 121.223 0.005 0.000 2.478 221 L HA 0.030 4.370 4.340 -0.001 0.000 0.223 221 L C 0.628 177.495 176.870 -0.005 0.000 1.140 221 L CA 0.365 55.204 54.840 -0.001 0.000 0.842 221 L CB -0.470 41.592 42.059 0.003 0.000 0.953 221 L HN 0.097 nan 8.230 nan 0.000 0.452 222 c N -0.939 117.661 118.600 -0.000 0.000 2.626 222 c HA 0.336 4.905 4.570 -0.001 0.000 0.310 222 c C 0.641 174.732 174.090 0.002 0.000 1.191 222 c CA -1.351 54.977 56.329 -0.001 0.000 1.517 222 c CB 1.908 44.420 42.510 0.004 0.000 2.102 222 c HN 0.248 nan 8.230 nan 0.000 0.479 223 E N 1.914 122.114 120.200 -0.000 0.000 1.814 223 E HA 0.152 4.502 4.350 -0.001 0.000 0.264 223 E C 0.943 177.547 176.600 0.007 0.000 1.179 223 E CA -0.062 56.340 56.400 0.003 0.000 0.972 223 E CB 0.194 29.894 29.700 0.000 0.000 1.077 223 E HN 0.521 nan 8.360 nan 0.000 0.417 224 I N 3.615 124.192 120.570 0.011 0.000 2.132 224 I HA -0.361 3.808 4.170 -0.001 0.000 0.238 224 I C -0.747 175.378 176.117 0.014 0.000 1.012 224 I CA 1.656 62.964 61.300 0.015 0.000 1.288 224 I CB -1.463 36.547 38.000 0.018 0.000 0.997 224 I HN 0.415 nan 8.210 nan 0.000 0.402 225 P HA -0.188 nan 4.420 nan 0.000 0.217 225 P C 1.853 179.160 177.300 0.011 0.000 1.148 225 P CA 1.561 64.668 63.100 0.012 0.000 0.834 225 P CB -0.061 31.644 31.700 0.010 0.000 0.783 226 L N -1.608 119.620 121.223 0.009 0.000 2.093 226 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 226 L C 2.454 179.331 176.870 0.012 0.000 1.085 226 L CA 1.469 56.314 54.840 0.009 0.000 0.755 226 L CB -1.108 40.953 42.059 0.004 0.000 0.904 226 L HN -0.034 nan 8.230 nan 0.000 0.435 227 A N -0.317 122.511 122.820 0.013 0.000 1.929 227 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 227 A C 2.328 179.925 177.584 0.021 0.000 1.176 227 A CA 1.218 53.266 52.037 0.018 0.000 0.628 227 A CB -0.629 18.383 19.000 0.020 0.000 0.816 227 A HN 0.162 nan 8.150 nan 0.000 0.444 228 V N -0.097 119.829 119.914 0.019 0.000 2.343 228 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 228 V C 2.915 179.021 176.094 0.020 0.000 1.051 228 V CA 1.939 64.251 62.300 0.020 0.000 1.036 228 V CB -1.057 30.778 31.823 0.019 0.000 0.654 228 V HN 0.579 nan 8.190 nan 0.000 0.451 229 A N -0.443 122.388 122.820 0.018 0.000 2.167 229 A HA 0.237 4.556 4.320 -0.001 0.000 0.214 229 A C 2.167 179.763 177.584 0.021 0.000 1.151 229 A CA 1.178 53.226 52.037 0.018 0.000 0.735 229 A CB -0.402 18.607 19.000 0.015 0.000 0.802 229 A HN 0.540 nan 8.150 nan 0.000 0.467 230 A N -1.572 121.260 122.820 0.021 0.000 2.208 230 A HA 0.166 4.485 4.320 -0.001 0.000 0.209 230 A C 1.064 178.664 177.584 0.026 0.000 1.161 230 A CA 0.636 52.686 52.037 0.022 0.000 0.782 230 A CB -0.851 18.162 19.000 0.022 0.000 0.816 230 A HN 0.616 nan 8.150 nan 0.000 0.477 231 C N 0.644 119.961 119.300 0.028 0.000 2.285 231 C HA 0.589 5.048 4.460 -0.001 0.000 0.335 231 C C -1.151 173.869 174.990 0.050 0.000 1.267 231 C CA -1.715 57.322 59.018 0.031 0.000 1.762 231 C CB 0.453 28.208 27.740 0.025 0.000 2.365 231 C HN 0.380 nan 8.230 nan 0.000 0.527 232 P HA -0.040 nan 4.420 nan 0.000 0.221 232 P C 1.152 178.564 177.300 0.187 0.000 1.150 232 P CA 1.471 64.666 63.100 0.157 0.000 0.800 232 P CB 0.105 31.900 31.700 0.157 0.000 0.787 233 T N -4.905 109.720 114.554 0.118 0.000 3.134 233 T HA 0.561 4.910 4.350 -0.001 0.000 0.260 233 T C 0.966 175.693 174.700 0.045 0.000 1.027 233 T CA 0.085 62.241 62.100 0.093 0.000 0.913 233 T CB -0.520 68.393 68.868 0.075 0.000 1.046 233 T HN 0.103 nan 8.240 nan 0.000 0.553 234 A N 0.632 123.476 122.820 0.040 0.000 2.783 234 A HA -0.105 4.214 4.320 -0.001 0.000 0.292 234 A C 1.849 179.446 177.584 0.021 0.000 1.495 234 A CA 0.948 53.001 52.037 0.027 0.000 0.787 234 A CB -2.227 16.785 19.000 0.021 0.000 1.017 234 A HN 1.373 nan 8.150 nan 0.000 0.516 235 A N -1.363 121.468 122.820 0.019 0.000 2.067 235 A HA 0.341 4.660 4.320 -0.001 0.000 0.219 235 A C 1.046 178.642 177.584 0.020 0.000 1.158 235 A CA 1.633 53.679 52.037 0.015 0.000 0.661 235 A CB -0.035 18.966 19.000 0.002 0.000 0.801 235 A HN 1.303 nan 8.150 nan 0.000 0.452 236 V N 1.063 120.991 119.914 0.022 0.000 2.435 236 V HA 0.433 4.553 4.120 -0.001 0.000 0.290 236 V C -0.200 175.909 176.094 0.025 0.000 1.030 236 V CA -0.683 61.632 62.300 0.025 0.000 0.881 236 V CB 1.462 33.300 31.823 0.024 0.000 0.983 236 V HN 0.599 nan 8.190 nan 0.000 0.445 237 K N 5.099 125.517 120.400 0.029 0.000 2.469 237 K HA 0.700 5.019 4.320 -0.001 0.000 0.254 237 K C -3.166 173.454 176.600 0.032 0.000 0.939 237 K CA -2.030 54.273 56.287 0.027 0.000 0.812 237 K CB 2.712 35.227 32.500 0.025 0.000 1.301 237 K HN 0.337 nan 8.250 nan 0.000 0.433 238 P HA 0.153 nan 4.420 nan 0.000 0.276 238 P C -0.471 176.848 177.300 0.032 0.000 1.235 238 P CA -0.199 62.919 63.100 0.031 0.000 0.772 238 P CB 0.525 32.240 31.700 0.024 0.000 0.871 239 I N -1.267 119.328 120.570 0.041 0.000 3.174 239 I HA 0.579 4.748 4.170 -0.001 0.000 0.313 239 I C -0.859 175.278 176.117 0.032 0.000 1.155 239 I CA -0.970 60.350 61.300 0.034 0.000 0.977 239 I CB 2.377 40.400 38.000 0.039 0.000 1.248 239 I HN -0.017 nan 8.210 nan 0.000 0.453 240 T N 3.132 117.697 114.554 0.017 0.000 2.753 240 T HA 0.705 5.054 4.350 -0.001 0.000 0.297 240 T C -0.061 174.638 174.700 -0.002 0.000 0.981 240 T CA -0.328 61.779 62.100 0.012 0.000 0.956 240 T CB 0.908 69.779 68.868 0.006 0.000 0.936 240 T HN 0.774 nan 8.240 nan 0.000 0.463 241 A N 3.159 125.978 122.820 -0.002 0.000 2.299 241 A HA 0.784 5.103 4.320 -0.001 0.000 0.332 241 A C -0.237 177.324 177.584 -0.039 0.000 1.131 241 A CA -0.812 51.197 52.037 -0.047 0.000 0.844 241 A CB 1.007 19.957 19.000 -0.084 0.000 1.251 241 A HN 0.766 nan 8.150 nan 0.000 0.486 242 E N 0.330 120.492 120.200 -0.064 0.000 2.216 242 E HA 0.512 4.861 4.350 -0.001 0.000 0.260 242 E C -1.435 175.136 176.600 -0.049 0.000 0.880 242 E CA -0.659 55.716 56.400 -0.041 0.000 0.765 242 E CB 1.543 31.222 29.700 -0.034 0.000 1.174 242 E HN 0.770 nan 8.360 nan 0.000 0.417 243 V N 2.351 122.251 119.914 -0.023 0.000 2.487 243 V HA 0.507 4.626 4.120 -0.001 0.000 0.298 243 V C -0.045 176.047 176.094 -0.003 0.000 1.028 243 V CA -0.905 61.387 62.300 -0.012 0.000 0.860 243 V CB 1.551 33.384 31.823 0.016 0.000 0.991 243 V HN 0.907 nan 8.190 nan 0.000 0.427 244 N N 3.315 122.013 118.700 -0.004 0.000 2.727 244 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 244 N C 1.186 176.694 175.510 -0.003 0.000 1.048 244 N CA 1.618 54.667 53.050 -0.002 0.000 0.714 244 N CB -1.145 37.344 38.487 0.004 0.000 0.959 244 N HN 2.179 nan 8.380 nan 0.000 0.544 245 G N -1.038 107.758 108.800 -0.007 0.000 2.179 245 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.257 245 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.257 245 G C -0.234 174.663 174.900 -0.005 0.000 1.010 245 G CA 0.517 45.612 45.100 -0.007 0.000 0.736 245 G HN 0.458 nan 8.290 nan 0.000 0.513 246 Q N -0.613 119.184 119.800 -0.004 0.000 2.333 246 Q HA 0.592 4.932 4.340 -0.001 0.000 0.267 246 Q C -0.212 175.788 176.000 -0.001 0.000 1.012 246 Q CA -0.911 54.892 55.803 0.000 0.000 0.824 246 Q CB 1.872 30.613 28.738 0.005 0.000 1.290 246 Q HN 0.174 nan 8.270 nan 0.000 0.449 247 K N 1.408 121.809 120.400 0.001 0.000 2.312 247 K HA 0.431 4.750 4.320 -0.001 0.000 0.287 247 K C -0.516 176.089 176.600 0.008 0.000 1.062 247 K CA -0.224 56.063 56.287 0.001 0.000 0.934 247 K CB 0.589 33.090 32.500 0.001 0.000 1.027 247 K HN 0.508 nan 8.250 nan 0.000 0.478 248 V N -0.369 119.553 119.914 0.013 0.000 2.971 248 V HA 0.535 4.654 4.120 -0.001 0.000 0.309 248 V C -0.748 175.365 176.094 0.032 0.000 1.130 248 V CA -1.245 61.069 62.300 0.024 0.000 0.964 248 V CB 1.884 33.728 31.823 0.035 0.000 1.029 248 V HN 0.571 nan 8.190 nan 0.000 0.427 249 K N 1.987 122.407 120.400 0.033 0.000 2.270 249 K HA 0.733 5.053 4.320 -0.001 0.000 0.276 249 K C -0.024 176.612 176.600 0.059 0.000 1.023 249 K CA 0.115 56.424 56.287 0.038 0.000 0.955 249 K CB 1.348 33.865 32.500 0.028 0.000 0.975 249 K HN 0.939 nan 8.250 nan 0.000 0.471 250 S N 0.551 116.295 115.700 0.074 0.000 2.755 250 S HA 0.563 5.032 4.470 -0.001 0.000 0.286 250 S C -1.774 172.882 174.600 0.093 0.000 1.207 250 S CA -0.636 57.629 58.200 0.108 0.000 0.892 250 S CB 1.117 64.461 63.200 0.241 0.000 1.240 250 S HN 0.430 nan 8.310 nan 0.000 0.525 251 V N -0.589 119.388 119.914 0.105 0.000 3.040 251 V HA 1.055 5.175 4.120 -0.001 0.000 0.312 251 V C -0.536 175.628 176.094 0.118 0.000 1.115 251 V CA -0.437 61.910 62.300 0.078 0.000 0.998 251 V CB 1.054 32.901 31.823 0.039 0.000 1.042 251 V HN 1.367 nan 8.190 nan 0.000 0.433 252 A N 3.436 126.311 122.820 0.093 0.000 2.365 252 A HA 0.924 5.244 4.320 -0.001 0.000 0.318 252 A C -0.771 176.851 177.584 0.063 0.000 1.091 252 A CA -0.771 51.328 52.037 0.103 0.000 0.763 252 A CB 1.242 20.291 19.000 0.081 0.000 1.248 252 A HN 0.942 nan 8.150 nan 0.000 0.442 253 I N 1.896 122.502 120.570 0.061 0.000 2.378 253 I HA 0.221 4.390 4.170 -0.001 0.000 0.291 253 I C 0.221 176.363 176.117 0.042 0.000 0.992 253 I CA -0.331 60.994 61.300 0.042 0.000 1.154 253 I CB 1.789 39.810 38.000 0.035 0.000 1.315 253 I HN 0.831 nan 8.210 nan 0.000 0.448 254 N N 5.254 123.974 118.700 0.033 0.000 2.448 254 N HA 0.073 4.812 4.740 -0.001 0.000 0.250 254 N C 0.633 176.162 175.510 0.033 0.000 1.136 254 N CA -0.381 52.688 53.050 0.031 0.000 0.953 254 N CB 0.445 38.947 38.487 0.025 0.000 1.251 254 N HN 0.496 nan 8.380 nan 0.000 0.502 255 N N 2.414 121.141 118.700 0.045 0.000 2.417 255 N HA -0.149 4.591 4.740 -0.001 0.000 0.187 255 N C 0.213 175.760 175.510 0.062 0.000 1.027 255 N CA 0.930 54.019 53.050 0.065 0.000 0.891 255 N CB 0.101 38.632 38.487 0.074 0.000 0.956 255 N HN 0.630 nan 8.380 nan 0.000 0.442 256 D N -0.313 120.113 120.400 0.043 0.000 2.323 256 D HA 0.029 4.668 4.640 -0.001 0.000 0.209 256 D C 1.355 177.668 176.300 0.022 0.000 0.973 256 D CA 0.497 54.521 54.000 0.039 0.000 0.874 256 D CB 0.207 41.027 40.800 0.033 0.000 0.930 256 D HN 0.331 nan 8.370 nan 0.000 0.521 257 R N -0.564 119.941 120.500 0.008 0.000 2.365 257 R HA 0.167 4.506 4.340 -0.001 0.000 0.223 257 R C 0.457 176.727 176.300 -0.050 0.000 0.899 257 R CA -0.173 55.924 56.100 -0.005 0.000 1.059 257 R CB 0.603 30.908 30.300 0.008 0.000 1.086 257 R HN 0.015 nan 8.270 nan 0.000 0.522 258 C N 2.351 121.602 119.300 -0.081 0.000 2.499 258 C HA 0.288 4.747 4.460 -0.001 0.000 0.386 258 C C 1.045 175.705 174.990 -0.550 0.000 1.293 258 C CA -0.606 58.301 59.018 -0.185 0.000 1.884 258 C CB -0.160 27.536 27.740 -0.073 0.000 2.509 258 C HN 0.418 nan 8.230 nan 0.000 0.566 259 M N 5.356 124.572 119.600 -0.639 0.000 2.685 259 M HA 0.398 4.878 4.480 -0.001 0.000 0.355 259 M C 0.058 175.724 176.300 -1.056 0.000 1.197 259 M CA -0.597 54.051 55.300 -1.087 0.000 0.947 259 M CB -1.248 31.095 32.600 -0.429 0.000 1.346 259 M HN 0.673 nan 8.290 nan 0.000 0.516 260 Y N -2.127 118.193 120.300 0.033 0.000 3.491 260 Y HA -0.372 4.178 4.550 -0.001 0.000 0.215 260 Y C 1.736 177.701 175.900 0.109 0.000 1.219 260 Y CA 0.146 58.279 58.100 0.055 0.000 1.485 260 Y CB -2.902 35.604 38.460 0.076 0.000 1.450 260 Y HN 0.795 nan 8.280 nan 0.000 0.603 261 C N -1.152 118.185 119.300 0.061 0.000 2.432 261 C HA 0.369 4.828 4.460 -0.001 0.000 0.280 261 C C 2.542 177.621 174.990 0.147 0.000 1.353 261 C CA 0.523 59.587 59.018 0.077 0.000 1.766 261 C CB -0.676 27.051 27.740 -0.023 0.000 1.924 261 C HN 1.792 nan 8.230 nan 0.000 0.509 262 G N 1.198 110.073 108.800 0.126 0.000 2.162 262 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 262 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 262 G C 0.759 175.738 174.900 0.133 0.000 0.976 262 G CA 0.717 45.896 45.100 0.132 0.000 0.655 262 G HN 0.744 nan 8.290 nan 0.000 0.533 263 N N -0.048 118.701 118.700 0.081 0.000 2.223 263 N HA -0.177 4.563 4.740 -0.001 0.000 0.185 263 N C 2.709 178.257 175.510 0.063 0.000 1.016 263 N CA 2.087 55.171 53.050 0.057 0.000 0.863 263 N CB -0.346 38.157 38.487 0.027 0.000 0.983 263 N HN 0.946 nan 8.380 nan 0.000 0.429 264 C N -0.390 118.953 119.300 0.072 0.000 2.425 264 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 264 C C 2.537 177.590 174.990 0.105 0.000 1.280 264 C CA 0.065 59.124 59.018 0.069 0.000 1.744 264 C CB -1.868 25.907 27.740 0.059 0.000 1.989 264 C HN 0.494 nan 8.230 nan 0.000 0.491 265 Y N 2.768 123.071 120.300 0.005 0.000 2.200 265 Y HA -0.041 4.508 4.550 -0.002 0.000 0.290 265 Y C 2.586 178.514 175.900 0.046 0.000 1.137 265 Y CA 2.081 60.189 58.100 0.014 0.000 1.163 265 Y CB -1.046 37.413 38.460 -0.003 0.000 0.988 265 Y HN 0.338 nan 8.280 nan 0.000 0.518 266 T N 0.734 115.265 114.554 -0.039 0.000 2.737 266 T HA -0.197 4.153 4.350 -0.001 0.000 0.269 266 T C 1.692 176.342 174.700 -0.084 0.000 1.040 266 T CA 1.906 63.953 62.100 -0.089 0.000 1.142 266 T CB -0.191 68.673 68.868 -0.006 0.000 0.861 266 T HN 0.259 nan 8.240 nan 0.000 0.456 267 M N -0.412 119.160 119.600 -0.045 0.000 2.514 267 M HA 0.264 4.744 4.480 -0.001 0.000 0.258 267 M C 0.883 177.156 176.300 -0.045 0.000 1.119 267 M CA 0.074 55.354 55.300 -0.033 0.000 1.111 267 M CB -0.740 31.856 32.600 -0.005 0.000 1.390 267 M HN 0.272 nan 8.290 nan 0.000 0.475 268 c N 3.043 121.609 118.600 -0.057 0.000 2.522 268 c HA 0.465 5.034 4.570 -0.001 0.000 0.344 268 c C -1.506 172.563 174.090 -0.034 0.000 1.104 268 c CA -1.215 55.095 56.329 -0.032 0.000 1.317 268 c CB 1.484 44.004 42.510 0.016 0.000 1.896 268 c HN 0.191 nan 8.230 nan 0.000 0.443 269 P HA -0.027 nan 4.420 nan 0.000 0.225 269 P C 0.967 178.379 177.300 0.187 0.000 1.148 269 P CA 1.318 64.424 63.100 0.010 0.000 0.779 269 P CB 0.117 31.802 31.700 -0.026 0.000 0.780 270 A N -0.444 122.439 122.820 0.106 0.000 2.259 270 A HA 0.150 4.470 4.320 -0.001 0.000 0.208 270 A C 1.336 178.960 177.584 0.066 0.000 1.201 270 A CA 0.247 52.327 52.037 0.070 0.000 0.824 270 A CB -0.895 18.114 19.000 0.016 0.000 0.838 270 A HN 0.191 nan 8.150 nan 0.000 0.485 271 L N 1.132 122.461 121.223 0.176 0.000 2.960 271 L HA 0.247 4.586 4.340 -0.001 0.000 0.274 271 L C -2.548 174.344 176.870 0.035 0.000 1.327 271 L CA -1.614 53.290 54.840 0.107 0.000 0.860 271 L CB 0.838 42.964 42.059 0.111 0.000 1.239 271 L HN 0.072 nan 8.230 nan 0.000 0.551 272 P HA 0.027 nan 4.420 nan 0.000 0.271 272 P C 0.438 177.454 177.300 -0.474 0.000 1.216 272 P CA 0.129 62.796 63.100 -0.721 0.000 0.776 272 P CB 1.634 33.090 31.700 -0.407 0.000 0.881 273 L N 0.712 121.592 121.223 -0.572 0.000 2.993 273 L HA 0.237 4.577 4.340 -0.001 0.000 0.264 273 L C 0.700 177.342 176.870 -0.380 0.000 1.154 273 L CA -0.260 54.330 54.840 -0.417 0.000 0.972 273 L CB -0.156 41.668 42.059 -0.391 0.000 1.373 273 L HN 0.264 nan 8.230 nan 0.000 0.564 274 S N 0.721 116.227 115.700 -0.324 0.000 2.566 274 S HA 0.149 4.618 4.470 -0.001 0.000 0.280 274 S C -0.206 174.380 174.600 -0.023 0.000 1.343 274 S CA -0.098 58.059 58.200 -0.072 0.000 1.036 274 S CB 0.706 63.926 63.200 0.035 0.000 0.866 274 S HN 0.517 nan 8.310 nan 0.000 0.526 275 D N 0.970 121.418 120.400 0.080 0.000 2.891 275 D HA 0.281 4.920 4.640 -0.001 0.000 0.224 275 D C 1.082 177.429 176.300 0.079 0.000 1.321 275 D CA -0.212 53.812 54.000 0.040 0.000 0.929 275 D CB 1.382 42.189 40.800 0.011 0.000 1.551 275 D HN 0.666 nan 8.370 nan 0.000 0.574 276 G N 2.051 110.871 108.800 0.033 0.000 2.469 276 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 276 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 276 G C 1.286 176.227 174.900 0.068 0.000 1.150 276 G CA 2.122 47.244 45.100 0.037 0.000 0.763 276 G HN 0.581 nan 8.290 nan 0.000 0.561 277 T N -2.229 112.353 114.554 0.048 0.000 3.031 277 T HA 0.239 4.588 4.350 -0.001 0.000 0.254 277 T C 2.416 177.171 174.700 0.092 0.000 1.060 277 T CA 1.205 63.341 62.100 0.060 0.000 1.135 277 T CB -0.008 68.872 68.868 0.019 0.000 0.896 277 T HN 0.228 nan 8.240 nan 0.000 0.472 278 G N 1.669 110.503 108.800 0.057 0.000 2.403 278 G HA2 0.009 3.968 3.960 -0.001 0.000 0.216 278 G HA3 0.009 3.968 3.960 -0.001 0.000 0.216 278 G C 0.276 175.270 174.900 0.156 0.000 1.154 278 G CA 0.157 45.269 45.100 0.019 0.000 0.784 278 G HN 0.422 nan 8.290 nan 0.000 0.538 279 D N 0.280 120.822 120.400 0.237 0.000 2.362 279 D HA 0.519 5.158 4.640 -0.001 0.000 0.242 279 D C 0.720 177.238 176.300 0.362 0.000 1.132 279 D CA 0.808 54.987 54.000 0.298 0.000 0.907 279 D CB 1.540 42.504 40.800 0.274 0.000 1.195 279 D HN 0.287 nan 8.370 nan 0.000 0.429 280 G N -0.476 108.481 108.800 0.262 0.000 2.578 280 G HA2 0.552 4.511 3.960 -0.001 0.000 0.302 280 G HA3 0.552 4.511 3.960 -0.001 0.000 0.302 280 G C -1.434 173.364 174.900 -0.171 0.000 1.243 280 G CA -0.647 44.378 45.100 -0.125 0.000 0.843 280 G HN 0.397 nan 8.290 nan 0.000 0.486 281 I N 0.752 121.111 120.570 -0.351 0.000 2.545 281 I HA 0.629 4.799 4.170 -0.001 0.000 0.292 281 I C 0.147 176.158 176.117 -0.177 0.000 1.040 281 I CA -0.967 60.215 61.300 -0.197 0.000 1.068 281 I CB 2.275 40.183 38.000 -0.153 0.000 1.251 281 I HN 0.691 nan 8.210 nan 0.000 0.424 282 A N 7.123 129.899 122.820 -0.073 0.000 2.305 282 A HA 0.802 5.122 4.320 -0.001 0.000 0.322 282 A C -0.635 176.943 177.584 -0.011 0.000 1.187 282 A CA -0.460 51.566 52.037 -0.017 0.000 0.825 282 A CB 0.610 19.621 19.000 0.018 0.000 1.164 282 A HN 0.643 nan 8.150 nan 0.000 0.498 283 I N 2.635 123.217 120.570 0.021 0.000 2.354 283 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 283 I C -0.144 176.016 176.117 0.072 0.000 0.989 283 I CA 0.068 61.393 61.300 0.042 0.000 1.188 283 I CB 1.494 39.531 38.000 0.062 0.000 1.342 283 I HN 0.638 nan 8.210 nan 0.000 0.457 284 M N 6.850 126.488 119.600 0.063 0.000 2.598 284 M HA 0.738 5.217 4.480 -0.001 0.000 0.317 284 M C -0.704 175.646 176.300 0.083 0.000 1.179 284 M CA -0.950 54.397 55.300 0.077 0.000 0.936 284 M CB 2.663 35.300 32.600 0.062 0.000 1.713 284 M HN 0.430 nan 8.290 nan 0.000 0.460 285 V N -2.167 117.804 119.914 0.094 0.000 3.188 285 V HA 0.990 5.109 4.120 -0.001 0.000 0.305 285 V C 0.127 176.264 176.094 0.071 0.000 1.232 285 V CA 0.052 62.392 62.300 0.066 0.000 1.043 285 V CB 1.334 33.186 31.823 0.048 0.000 1.068 285 V HN 1.112 nan 8.190 nan 0.000 0.439 286 G N 0.020 108.832 108.800 0.019 0.000 2.175 286 G HA2 0.014 3.973 3.960 -0.001 0.000 0.244 286 G HA3 0.014 3.973 3.960 -0.001 0.000 0.244 286 G C 0.659 175.580 174.900 0.035 0.000 0.982 286 G CA 0.193 45.308 45.100 0.024 0.000 0.641 286 G HN 2.097 nan 8.290 nan 0.000 0.527 287 G N -0.151 108.667 108.800 0.029 0.000 2.504 287 G HA2 0.785 4.744 3.960 -0.001 0.000 0.288 287 G HA3 0.785 4.744 3.960 -0.001 0.000 0.288 287 G C -0.215 174.662 174.900 -0.037 0.000 1.182 287 G CA 0.230 45.335 45.100 0.007 0.000 0.894 287 G HN 1.328 nan 8.290 nan 0.000 0.521 288 K N -0.444 119.915 120.400 -0.068 0.000 2.622 288 K HA 0.345 4.664 4.320 -0.001 0.000 0.273 288 K C -0.736 175.803 176.600 -0.103 0.000 0.957 288 K CA -0.847 55.396 56.287 -0.073 0.000 0.861 288 K CB 1.297 33.767 32.500 -0.051 0.000 1.405 288 K HN 0.336 nan 8.250 nan 0.000 0.406 289 I N 1.338 121.853 120.570 -0.093 0.000 3.616 289 I HA 0.056 4.225 4.170 -0.001 0.000 0.296 289 I C 0.298 176.370 176.117 -0.075 0.000 1.226 289 I CA 0.578 61.819 61.300 -0.099 0.000 1.394 289 I CB 0.680 38.625 38.000 -0.092 0.000 1.171 289 I HN 0.789 nan 8.210 nan 0.000 0.442 290 S N 0.936 116.602 115.700 -0.057 0.000 2.576 290 S HA 0.036 4.505 4.470 -0.001 0.000 0.272 290 S C 0.660 175.232 174.600 -0.048 0.000 1.352 290 S CA -0.140 58.034 58.200 -0.044 0.000 1.021 290 S CB 0.170 63.352 63.200 -0.029 0.000 0.887 290 S HN 0.439 nan 8.310 nan 0.000 0.542 291 N N 0.278 118.953 118.700 -0.042 0.000 2.251 291 N HA 0.057 4.796 4.740 -0.001 0.000 0.217 291 N C 0.026 175.513 175.510 -0.038 0.000 1.124 291 N CA -0.094 52.929 53.050 -0.044 0.000 0.843 291 N CB 0.140 38.602 38.487 -0.041 0.000 1.024 291 N HN 0.598 nan 8.380 nan 0.000 0.501 292 R N 1.891 122.373 120.500 -0.030 0.000 2.399 292 R HA 0.041 4.380 4.340 -0.001 0.000 0.324 292 R C 0.950 177.232 176.300 -0.031 0.000 1.030 292 R CA 0.304 56.389 56.100 -0.026 0.000 0.984 292 R CB -0.203 30.091 30.300 -0.010 0.000 0.961 292 R HN 0.171 nan 8.270 nan 0.000 0.433 293 I N 0.589 121.135 120.570 -0.040 0.000 4.856 293 I HA -0.486 3.683 4.170 -0.001 0.000 0.039 293 I C -0.033 176.054 176.117 -0.050 0.000 0.634 293 I CA 1.586 62.859 61.300 -0.044 0.000 0.417 293 I CB -1.111 36.867 38.000 -0.037 0.000 0.446 293 I HN 0.574 nan 8.210 nan 0.000 0.151 294 K N 2.544 122.911 120.400 -0.055 0.000 2.118 294 K HA 0.533 4.853 4.320 -0.001 0.000 0.264 294 K C -0.170 176.387 176.600 -0.073 0.000 1.000 294 K CA -0.202 56.038 56.287 -0.079 0.000 0.929 294 K CB 1.301 33.741 32.500 -0.100 0.000 1.021 294 K HN 0.385 nan 8.250 nan 0.000 0.463 295 V N -0.693 119.171 119.914 -0.083 0.000 3.185 295 V HA 0.250 4.369 4.120 -0.001 0.000 0.305 295 V C -2.170 173.865 176.094 -0.099 0.000 1.090 295 V CA -1.646 60.605 62.300 -0.083 0.000 1.107 295 V CB -0.284 31.489 31.823 -0.082 0.000 1.061 295 V HN 0.539 nan 8.190 nan 0.000 0.480 296 P HA 0.321 nan 4.420 nan 0.000 0.270 296 P C -0.587 176.593 177.300 -0.200 0.000 1.223 296 P CA 0.156 63.166 63.100 -0.150 0.000 0.785 296 P CB 0.622 32.222 31.700 -0.166 0.000 0.923 297 S N -0.190 115.380 115.700 -0.217 0.000 2.570 297 S HA 0.612 5.081 4.470 -0.001 0.000 0.270 297 S C -1.005 173.473 174.600 -0.203 0.000 1.149 297 S CA -0.848 57.217 58.200 -0.225 0.000 0.837 297 S CB 0.579 63.741 63.200 -0.065 0.000 1.124 297 S HN 0.134 nan 8.310 nan 0.000 0.465 298 F N 2.282 122.256 119.950 0.040 0.000 2.382 298 F HA 0.497 5.023 4.527 -0.001 0.000 0.331 298 F C 1.513 177.345 175.800 0.053 0.000 1.121 298 F CA -0.346 57.686 58.000 0.053 0.000 1.183 298 F CB 1.197 40.245 39.000 0.080 0.000 1.207 298 F HN 0.784 nan 8.300 nan 0.000 0.555 299 S N 1.947 117.804 115.700 0.262 0.000 2.592 299 S HA 0.441 4.910 4.470 -0.001 0.000 0.271 299 S C -0.742 173.956 174.600 0.162 0.000 1.326 299 S CA -1.049 57.249 58.200 0.163 0.000 1.024 299 S CB 0.973 64.239 63.200 0.110 0.000 0.921 299 S HN 0.380 nan 8.310 nan 0.000 0.527 300 K N 1.409 121.893 120.400 0.141 0.000 2.259 300 K HA 0.422 4.741 4.320 -0.001 0.000 0.252 300 K C -1.001 175.631 176.600 0.053 0.000 0.936 300 K CA -0.927 55.405 56.287 0.075 0.000 0.810 300 K CB 1.760 34.271 32.500 0.017 0.000 1.143 300 K HN 0.495 nan 8.250 nan 0.000 0.427 301 V N 3.161 123.089 119.914 0.023 0.000 2.425 301 V HA -0.037 4.082 4.120 -0.001 0.000 0.276 301 V C 1.470 177.615 176.094 0.085 0.000 1.017 301 V CA 0.005 62.333 62.300 0.046 0.000 1.062 301 V CB 0.139 31.977 31.823 0.024 0.000 0.997 301 V HN 0.680 nan 8.190 nan 0.000 0.476 302 V N 3.281 123.294 119.914 0.165 0.000 3.621 302 V HA 0.337 4.456 4.120 -0.001 0.000 0.263 302 V C 0.419 176.716 176.094 0.338 0.000 1.272 302 V CA 0.159 62.654 62.300 0.325 0.000 1.080 302 V CB 0.748 32.795 31.823 0.373 0.000 0.816 302 V HN 0.453 nan 8.190 nan 0.000 0.451 303 V N 1.133 121.170 119.914 0.205 0.000 2.419 303 V HA 0.746 4.866 4.120 -0.001 0.000 0.287 303 V C 1.215 177.369 176.094 0.099 0.000 1.017 303 V CA 0.277 62.676 62.300 0.165 0.000 0.844 303 V CB 0.971 32.885 31.823 0.150 0.000 1.011 303 V HN 0.293 nan 8.190 nan 0.000 0.429 304 A N 4.532 127.398 122.820 0.076 0.000 2.015 304 A HA 0.152 4.471 4.320 -0.001 0.000 0.219 304 A C 0.398 178.062 177.584 0.134 0.000 1.163 304 A CA 1.510 53.579 52.037 0.053 0.000 0.646 304 A CB -0.003 18.980 19.000 -0.028 0.000 0.806 304 A HN 0.849 nan 8.150 nan 0.000 0.448 305 F N -1.305 118.613 119.950 -0.052 0.000 2.639 305 F HA 0.437 4.963 4.527 -0.001 0.000 0.320 305 F C -1.285 174.514 175.800 -0.002 0.000 1.128 305 F CA -1.057 56.916 58.000 -0.044 0.000 1.037 305 F CB 1.729 40.669 39.000 -0.101 0.000 1.288 305 F HN 0.188 nan 8.300 nan 0.000 0.463 306 V N 3.998 123.448 119.914 -0.773 0.000 2.686 306 V HA 0.760 4.879 4.120 -0.001 0.000 0.306 306 V C -2.867 172.714 176.094 -0.854 0.000 1.065 306 V CA -2.087 59.914 62.300 -0.498 0.000 0.894 306 V CB 1.755 33.465 31.823 -0.189 0.000 1.004 306 V HN 0.599 nan 8.190 nan 0.000 0.424 307 P HA 0.180 nan 4.420 nan 0.000 0.272 307 P C -0.654 176.584 177.300 -0.103 0.000 1.230 307 P CA -0.145 62.809 63.100 -0.243 0.000 0.788 307 P CB 0.647 32.365 31.700 0.029 0.000 0.949 308 N N 1.701 120.397 118.700 -0.006 0.000 2.497 308 N HA 0.095 4.834 4.740 -0.001 0.000 0.271 308 N C -0.038 175.267 175.510 -0.342 0.000 1.142 308 N CA 0.280 53.336 53.050 0.009 0.000 0.965 308 N CB 0.267 38.906 38.487 0.254 0.000 1.077 308 N HN 0.409 nan 8.380 nan 0.000 0.462 309 E N 1.891 121.546 120.200 -0.909 0.000 3.666 309 E HA 0.249 4.598 4.350 -0.001 0.000 0.230 309 E C -2.479 173.508 176.600 -1.021 0.000 1.235 309 E CA -1.454 54.533 56.400 -0.688 0.000 1.096 309 E CB 1.071 30.556 29.700 -0.359 0.000 1.287 309 E HN 0.316 nan 8.360 nan 0.000 0.406 310 P HA -0.026 nan 4.420 nan 0.000 0.267 310 P C -1.706 175.365 177.300 -0.382 0.000 1.200 310 P CA -0.649 61.906 63.100 -0.909 0.000 0.772 310 P CB 0.382 31.839 31.700 -0.405 0.000 0.855 311 P HA 0.211 nan 4.420 nan 0.000 0.267 311 P C 0.536 177.968 177.300 0.220 0.000 1.289 311 P CA 0.539 63.634 63.100 -0.008 0.000 0.866 311 P CB 0.766 32.508 31.700 0.069 0.000 1.309 312 R N -1.220 119.347 120.500 0.111 0.000 2.508 312 R HA 0.137 4.476 4.340 -0.001 0.000 0.300 312 R C -0.180 176.340 176.300 0.367 0.000 0.970 312 R CA -0.379 55.883 56.100 0.270 0.000 1.102 312 R CB 0.109 30.479 30.300 0.116 0.000 1.246 312 R HN 0.084 nan 8.270 nan 0.000 0.539 313 W N 1.276 122.563 121.300 -0.022 0.000 7.193 313 W HA -0.123 4.536 4.660 -0.001 0.000 0.423 313 W C -1.927 174.575 176.519 -0.028 0.000 1.702 313 W CA -0.419 56.906 57.345 -0.033 0.000 1.167 313 W CB -0.932 28.493 29.460 -0.059 0.000 2.934 313 W HN 0.149 nan 8.180 nan 0.000 1.576 314 P HA -0.230 nan 4.420 nan 0.000 0.214 314 P C 1.748 179.089 177.300 0.068 0.000 1.163 314 P CA 3.103 66.244 63.100 0.068 0.000 0.889 314 P CB -0.033 31.682 31.700 0.025 0.000 0.790 315 T N 0.081 114.667 114.554 0.054 0.000 2.607 315 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 315 T C 1.746 176.483 174.700 0.060 0.000 1.049 315 T CA 1.677 63.806 62.100 0.048 0.000 1.162 315 T CB -0.923 67.962 68.868 0.028 0.000 0.863 315 T HN 0.064 nan 8.240 nan 0.000 0.424 316 M N 1.637 121.286 119.600 0.082 0.000 2.080 316 M HA -0.068 4.412 4.480 -0.001 0.000 0.260 316 M C 2.512 178.848 176.300 0.059 0.000 1.068 316 M CA 2.194 57.533 55.300 0.065 0.000 1.109 316 M CB -1.078 31.571 32.600 0.082 0.000 1.342 316 M HN 0.289 nan 8.290 nan 0.000 0.405 317 A N 0.566 123.434 122.820 0.080 0.000 1.933 317 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 317 A C 2.147 179.765 177.584 0.056 0.000 1.175 317 A CA 1.973 54.047 52.037 0.061 0.000 0.628 317 A CB -0.588 18.457 19.000 0.076 0.000 0.814 317 A HN 0.650 nan 8.150 nan 0.000 0.444 318 K N -0.503 119.932 120.400 0.058 0.000 2.057 318 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 318 K C 1.783 178.417 176.600 0.056 0.000 1.050 318 K CA 1.438 57.757 56.287 0.053 0.000 0.935 318 K CB -0.340 32.189 32.500 0.050 0.000 0.715 318 K HN 0.529 nan 8.250 nan 0.000 0.439 319 I N 0.730 121.336 120.570 0.060 0.000 2.226 319 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 319 I C 2.219 178.381 176.117 0.075 0.000 1.100 319 I CA 0.956 62.298 61.300 0.069 0.000 1.374 319 I CB -0.280 37.766 38.000 0.075 0.000 1.057 319 I HN -0.072 nan 8.210 nan 0.000 0.413 320 V N 1.078 121.030 119.914 0.064 0.000 2.287 320 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 320 V C 2.550 178.684 176.094 0.067 0.000 1.053 320 V CA 2.165 64.503 62.300 0.063 0.000 1.027 320 V CB -0.692 31.154 31.823 0.039 0.000 0.646 320 V HN 0.421 nan 8.190 nan 0.000 0.447 321 K N 0.238 120.674 120.400 0.060 0.000 2.063 321 K HA -0.283 4.036 4.320 -0.001 0.000 0.208 321 K C 2.219 178.857 176.600 0.062 0.000 1.048 321 K CA 1.938 58.261 56.287 0.059 0.000 0.928 321 K CB -0.149 32.383 32.500 0.053 0.000 0.713 321 K HN 0.282 nan 8.250 nan 0.000 0.442 322 K N 1.278 121.715 120.400 0.063 0.000 2.032 322 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 322 K C 1.788 178.437 176.600 0.081 0.000 1.048 322 K CA 1.682 58.005 56.287 0.061 0.000 0.927 322 K CB -0.346 32.187 32.500 0.055 0.000 0.712 322 K HN 0.236 nan 8.250 nan 0.000 0.441 323 I N -0.016 120.620 120.570 0.110 0.000 2.163 323 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 323 I C 2.085 178.301 176.117 0.166 0.000 1.085 323 I CA 1.261 62.669 61.300 0.180 0.000 1.347 323 I CB -0.320 37.810 38.000 0.216 0.000 1.044 323 I HN -0.028 nan 8.210 nan 0.000 0.408 324 V N 0.632 120.618 119.914 0.120 0.000 2.343 324 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 324 V C 2.351 178.504 176.094 0.097 0.000 1.051 324 V CA 1.921 64.297 62.300 0.127 0.000 1.036 324 V CB -0.722 31.156 31.823 0.091 0.000 0.654 324 V HN 0.440 nan 8.190 nan 0.000 0.451 325 E N -0.054 120.179 120.200 0.055 0.000 2.051 325 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 325 E C 2.273 178.856 176.600 -0.028 0.000 0.991 325 E CA 1.630 58.035 56.400 0.010 0.000 0.799 325 E CB -0.279 29.433 29.700 0.019 0.000 0.748 325 E HN 0.445 nan 8.360 nan 0.000 0.449 326 V N 0.854 120.773 119.914 0.009 0.000 2.295 326 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 326 V C 2.099 178.058 176.094 -0.225 0.000 1.049 326 V CA 2.036 64.332 62.300 -0.006 0.000 1.024 326 V CB -0.626 31.276 31.823 0.131 0.000 0.648 326 V HN 0.342 nan 8.190 nan 0.000 0.447 327 Y N 1.608 121.628 120.300 -0.467 0.000 2.097 327 Y HA -0.275 4.274 4.550 -0.001 0.000 0.282 327 Y C 2.435 177.940 175.900 -0.658 0.000 1.152 327 Y CA 2.056 59.562 58.100 -0.989 0.000 1.136 327 Y CB -0.601 37.517 38.460 -0.570 0.000 0.975 327 Y HN 0.138 nan 8.280 nan 0.000 0.498 328 A N 0.215 122.696 122.820 -0.565 0.000 1.917 328 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 328 A C 2.085 179.390 177.584 -0.465 0.000 1.182 328 A CA 2.323 54.034 52.037 -0.545 0.000 0.633 328 A CB -0.960 17.913 19.000 -0.213 0.000 0.819 328 A HN 0.694 nan 8.150 nan 0.000 0.448 329 E N -0.226 119.770 120.200 -0.340 0.000 2.076 329 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 329 E C 1.497 177.952 176.600 -0.241 0.000 0.979 329 E CA 1.655 57.916 56.400 -0.232 0.000 0.807 329 E CB -0.302 29.321 29.700 -0.128 0.000 0.761 329 E HN 0.490 nan 8.360 nan 0.000 0.454 330 D N -0.417 119.792 120.400 -0.317 0.000 2.327 330 D HA 0.220 4.859 4.640 -0.001 0.000 0.205 330 D C -0.047 176.086 176.300 -0.278 0.000 0.989 330 D CA 0.656 54.550 54.000 -0.177 0.000 0.873 330 D CB 0.135 41.006 40.800 0.119 0.000 0.955 330 D HN 0.298 nan 8.370 nan 0.000 0.515 331 A N 0.302 122.697 122.820 -0.709 0.000 2.351 331 A HA 0.503 4.823 4.320 -0.001 0.000 0.257 331 A C 0.290 177.711 177.584 -0.272 0.000 1.087 331 A CA -0.333 51.370 52.037 -0.557 0.000 0.798 331 A CB 0.470 18.917 19.000 -0.921 0.000 1.033 331 A HN 0.156 nan 8.150 nan 0.000 0.488 332 R N 0.533 120.984 120.500 -0.081 0.000 2.543 332 R HA 0.293 4.632 4.340 -0.001 0.000 0.268 332 R C 0.080 176.341 176.300 -0.065 0.000 1.067 332 R CA -0.760 55.316 56.100 -0.040 0.000 1.142 332 R CB 0.710 31.040 30.300 0.049 0.000 1.110 332 R HN 0.762 nan 8.270 nan 0.000 0.549 333 K N 1.318 121.673 120.400 -0.075 0.000 2.489 333 K HA -0.145 4.174 4.320 -0.001 0.000 0.278 333 K C -0.528 176.044 176.600 -0.047 0.000 1.000 333 K CA 0.697 56.864 56.287 -0.200 0.000 1.012 333 K CB 0.148 32.479 32.500 -0.281 0.000 0.903 333 K HN 0.616 nan 8.250 nan 0.000 0.485 334 Y N -0.871 119.426 120.300 -0.005 0.000 4.936 334 Y HA -0.288 4.261 4.550 -0.001 0.000 0.260 334 Y C -0.167 175.762 175.900 0.048 0.000 0.928 334 Y CA 0.731 58.842 58.100 0.017 0.000 1.869 334 Y CB -1.277 37.189 38.460 0.010 0.000 1.344 334 Y HN 0.664 nan 8.280 nan 0.000 0.521 335 E N 2.426 122.725 120.200 0.165 0.000 2.223 335 E HA 0.216 4.565 4.350 -0.001 0.000 0.282 335 E C 0.331 177.101 176.600 0.283 0.000 1.046 335 E CA -0.592 55.931 56.400 0.204 0.000 0.857 335 E CB 0.570 30.394 29.700 0.207 0.000 1.055 335 E HN 0.051 nan 8.360 nan 0.000 0.409 336 R N 2.539 123.171 120.500 0.221 0.000 2.637 336 R HA 0.193 4.532 4.340 -0.001 0.000 0.269 336 R C 1.543 177.948 176.300 0.174 0.000 1.089 336 R CA -0.206 55.986 56.100 0.154 0.000 1.177 336 R CB 0.371 30.705 30.300 0.058 0.000 1.091 336 R HN 0.634 nan 8.270 nan 0.000 0.540 337 I N 0.802 121.292 120.570 -0.133 0.000 2.248 337 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 337 I C 2.157 178.345 176.117 0.120 0.000 1.107 337 I CA 1.929 63.168 61.300 -0.101 0.000 1.373 337 I CB -0.506 37.293 38.000 -0.335 0.000 1.055 337 I HN 0.778 nan 8.210 nan 0.000 0.418 338 G N 0.509 109.326 108.800 0.029 0.000 2.394 338 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.214 338 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.214 338 G C 1.237 176.162 174.900 0.042 0.000 1.176 338 G CA 0.651 45.751 45.100 -0.000 0.000 0.786 338 G HN 0.276 nan 8.290 nan 0.000 0.533 339 D N 0.046 120.503 120.400 0.095 0.000 2.116 339 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 339 D C 1.855 178.273 176.300 0.198 0.000 0.998 339 D CA 1.074 55.146 54.000 0.119 0.000 0.836 339 D CB -0.403 40.479 40.800 0.137 0.000 0.951 339 D HN 0.484 nan 8.370 nan 0.000 0.449 340 W N 1.847 123.186 121.300 0.065 0.000 2.332 340 W HA -0.143 4.517 4.660 -0.001 0.000 0.321 340 W C 2.197 178.699 176.519 -0.028 0.000 1.219 340 W CA 1.217 58.605 57.345 0.073 0.000 1.277 340 W CB -0.775 28.808 29.460 0.203 0.000 1.161 340 W HN -0.101 nan 8.180 nan 0.000 0.476 341 I N -0.109 120.207 120.570 -0.424 0.000 2.335 341 I HA -0.375 3.794 4.170 -0.001 0.000 0.251 341 I C 2.781 178.527 176.117 -0.618 0.000 1.129 341 I CA 1.858 62.642 61.300 -0.860 0.000 1.402 341 I CB -1.065 36.236 38.000 -1.165 0.000 1.069 341 I HN 0.192 nan 8.210 nan 0.000 0.424 342 H N 1.749 120.583 119.070 -0.392 0.000 2.387 342 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 342 H C 2.358 177.577 175.328 -0.182 0.000 1.090 342 H CA 1.469 57.371 56.048 -0.242 0.000 1.332 342 H CB 0.078 29.777 29.762 -0.106 0.000 1.386 342 H HN 0.238 nan 8.280 nan 0.000 0.516 343 R N 1.053 121.507 120.500 -0.076 0.000 2.057 343 R HA -0.070 4.269 4.340 -0.001 0.000 0.229 343 R C 2.683 178.893 176.300 -0.151 0.000 1.136 343 R CA 1.435 57.504 56.100 -0.052 0.000 0.952 343 R CB -0.272 30.067 30.300 0.066 0.000 0.848 343 R HN 0.526 nan 8.270 nan 0.000 0.430 344 I N -2.220 118.201 120.570 -0.249 0.000 2.716 344 I HA 0.240 4.409 4.170 -0.001 0.000 0.259 344 I C 0.698 176.669 176.117 -0.243 0.000 1.172 344 I CA 0.807 61.967 61.300 -0.235 0.000 1.478 344 I CB -0.175 37.636 38.000 -0.313 0.000 1.104 344 I HN 0.235 nan 8.210 nan 0.000 0.439 345 G N 0.271 108.849 108.800 -0.370 0.000 2.675 345 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 345 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 345 G C -0.499 174.219 174.900 -0.303 0.000 1.215 345 G CA -0.213 44.706 45.100 -0.302 0.000 0.777 345 G HN 0.424 nan 8.290 nan 0.000 0.638 346 W N 0.496 121.758 121.300 -0.063 0.000 2.355 346 W HA -0.033 4.626 4.660 -0.001 0.000 0.309 346 W C 2.807 179.394 176.519 0.114 0.000 1.206 346 W CA 1.625 58.986 57.345 0.027 0.000 1.284 346 W CB -0.015 29.455 29.460 0.018 0.000 1.145 346 W HN 0.848 nan 8.180 nan 0.000 0.502 347 E N -0.524 119.781 120.200 0.175 0.000 2.153 347 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 347 E C 1.643 178.364 176.600 0.202 0.000 0.988 347 E CA 1.932 58.348 56.400 0.027 0.000 0.811 347 E CB -1.294 28.377 29.700 -0.048 0.000 0.746 347 E HN 0.187 nan 8.360 nan 0.000 0.466 348 T N 1.013 115.653 114.554 0.142 0.000 2.857 348 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 348 T C 1.332 176.099 174.700 0.113 0.000 1.048 348 T CA 1.158 63.331 62.100 0.120 0.000 1.139 348 T CB -0.476 68.406 68.868 0.022 0.000 0.874 348 T HN 0.259 nan 8.240 nan 0.000 0.455 349 F N 1.080 120.964 119.950 -0.110 0.000 2.095 349 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 349 F C 1.929 177.734 175.800 0.007 0.000 1.104 349 F CA 1.125 58.995 58.000 -0.217 0.000 1.232 349 F CB -0.596 38.157 39.000 -0.413 0.000 0.987 349 F HN 0.157 nan 8.300 nan 0.000 0.475 350 Y N 0.363 120.740 120.300 0.129 0.000 2.224 350 Y HA -0.194 4.355 4.550 -0.001 0.000 0.289 350 Y C 2.551 178.600 175.900 0.249 0.000 1.146 350 Y CA 1.740 59.945 58.100 0.174 0.000 1.182 350 Y CB -0.661 38.021 38.460 0.370 0.000 0.983 350 Y HN 0.170 nan 8.280 nan 0.000 0.524 351 E N 0.680 121.162 120.200 0.470 0.000 2.051 351 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 351 E C 1.860 178.539 176.600 0.133 0.000 0.991 351 E CA 1.700 58.281 56.400 0.300 0.000 0.799 351 E CB -0.045 29.828 29.700 0.288 0.000 0.748 351 E HN 0.314 nan 8.360 nan 0.000 0.449 352 K N -0.793 119.659 120.400 0.087 0.000 2.103 352 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 352 K C 2.232 178.843 176.600 0.019 0.000 1.052 352 K CA 1.634 57.965 56.287 0.073 0.000 0.945 352 K CB -0.126 32.464 32.500 0.151 0.000 0.722 352 K HN 0.328 nan 8.250 nan 0.000 0.443 353 T N -2.787 111.702 114.554 -0.109 0.000 3.043 353 T HA 0.097 4.447 4.350 -0.001 0.000 0.263 353 T C 1.527 176.207 174.700 -0.034 0.000 1.094 353 T CA 0.649 62.667 62.100 -0.137 0.000 1.127 353 T CB 0.109 68.718 68.868 -0.433 0.000 0.905 353 T HN 0.346 nan 8.240 nan 0.000 0.490 354 G N 1.352 110.167 108.800 0.024 0.000 2.148 354 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 354 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 354 G C -0.046 174.932 174.900 0.130 0.000 0.981 354 G CA 0.160 45.303 45.100 0.072 0.000 0.670 354 G HN 0.640 nan 8.290 nan 0.000 0.528 355 L N 1.045 122.370 121.223 0.170 0.000 2.367 355 L HA 0.314 4.654 4.340 -0.001 0.000 0.275 355 L C 0.594 177.771 176.870 0.510 0.000 1.129 355 L CA -0.766 54.245 54.840 0.284 0.000 0.839 355 L CB 0.601 42.787 42.059 0.212 0.000 1.133 355 L HN 0.076 nan 8.230 nan 0.000 0.453 356 E N 2.817 123.250 120.200 0.389 0.000 2.376 356 E HA 0.022 4.372 4.350 -0.001 0.000 0.266 356 E C -0.711 176.115 176.600 0.378 0.000 1.009 356 E CA 0.208 56.821 56.400 0.355 0.000 0.902 356 E CB 0.733 30.565 29.700 0.221 0.000 0.972 356 E HN 0.248 nan 8.360 nan 0.000 0.439 357 F N 2.162 122.177 119.950 0.108 0.000 2.404 357 F HA 0.241 4.768 4.527 -0.001 0.000 0.339 357 F C 0.248 176.025 175.800 -0.039 0.000 1.105 357 F CA -0.335 57.540 58.000 -0.208 0.000 1.087 357 F CB 0.976 39.585 39.000 -0.652 0.000 1.143 357 F HN 0.305 nan 8.300 nan 0.000 0.491 358 S N 4.416 119.608 115.700 -0.847 0.000 2.569 358 S HA 0.231 4.700 4.470 -0.001 0.000 0.280 358 S C 0.712 174.831 174.600 -0.801 0.000 1.111 358 S CA -0.556 57.324 58.200 -0.532 0.000 0.887 358 S CB 1.067 64.150 63.200 -0.195 0.000 1.095 358 S HN 0.867 nan 8.310 nan 0.000 0.476 359 H N 1.585 120.375 119.070 -0.466 0.000 2.489 359 H HA -0.141 4.414 4.556 -0.001 0.000 0.295 359 H C 1.048 176.173 175.328 -0.339 0.000 1.082 359 H CA 2.150 57.973 56.048 -0.376 0.000 1.295 359 H CB -0.916 28.666 29.762 -0.299 0.000 1.380 359 H HN 0.897 nan 8.280 nan 0.000 0.548 360 H N 0.002 118.654 119.070 -0.698 0.000 2.489 360 H HA -0.030 4.525 4.556 -0.001 0.000 0.293 360 H C 1.971 177.162 175.328 -0.228 0.000 1.066 360 H CA 1.391 57.196 56.048 -0.405 0.000 1.305 360 H CB 0.035 29.581 29.762 -0.361 0.000 1.386 360 H HN 0.379 nan 8.280 nan 0.000 0.551 361 C N 0.570 119.740 119.300 -0.216 0.000 2.562 361 C HA 0.135 4.594 4.460 -0.001 0.000 0.266 361 C C 1.037 175.996 174.990 -0.051 0.000 1.382 361 C CA -0.304 58.627 59.018 -0.145 0.000 1.742 361 C CB -0.969 26.629 27.740 -0.237 0.000 1.812 361 C HN 0.350 nan 8.230 nan 0.000 0.559 362 I N 2.135 122.689 120.570 -0.027 0.000 2.396 362 I HA 0.097 4.267 4.170 -0.001 0.000 0.289 362 I C 0.132 176.340 176.117 0.152 0.000 1.056 362 I CA 0.025 61.385 61.300 0.100 0.000 1.365 362 I CB 0.211 38.267 38.000 0.094 0.000 1.407 362 I HN 0.121 nan 8.210 nan 0.000 0.509 363 D N 6.158 126.675 120.400 0.196 0.000 2.455 363 D HA -0.035 4.605 4.640 -0.001 0.000 0.241 363 D C 0.063 176.544 176.300 0.301 0.000 1.138 363 D CA 0.308 54.426 54.000 0.197 0.000 0.877 363 D CB 0.775 41.656 40.800 0.134 0.000 1.187 363 D HN 0.603 nan 8.370 nan 0.000 0.451 364 D N 2.166 122.719 120.400 0.255 0.000 2.651 364 D HA 0.011 4.650 4.640 -0.001 0.000 0.280 364 D C -0.406 176.044 176.300 0.250 0.000 1.496 364 D CA -0.531 53.630 54.000 0.268 0.000 0.792 364 D CB -1.166 39.763 40.800 0.215 0.000 1.144 364 D HN 0.142 nan 8.370 nan 0.000 0.470 365 F N 3.163 123.148 119.950 0.058 0.000 2.313 365 F HA 0.479 5.006 4.527 -0.000 0.000 0.369 365 F C 0.625 176.431 175.800 0.011 0.000 1.109 365 F CA -0.248 57.765 58.000 0.022 0.000 1.132 365 F CB 0.087 39.085 39.000 -0.002 0.000 1.291 365 F HN -0.052 nan 8.300 nan 0.000 0.496 366 R N 2.667 122.942 120.500 -0.375 0.000 3.824 366 R HA -0.244 4.095 4.340 -0.001 0.000 0.502 366 R C 0.659 176.852 176.300 -0.179 0.000 0.241 366 R CA 0.588 56.467 56.100 -0.369 0.000 1.568 366 R CB -0.666 29.252 30.300 -0.637 0.000 1.045 366 R HN 0.511 nan 8.270 nan 0.000 0.545 367 D N 0.965 121.278 120.400 -0.145 0.000 2.170 367 D HA -0.137 4.502 4.640 -0.001 0.000 0.193 367 D C -0.585 175.692 176.300 -0.039 0.000 1.004 367 D CA 2.289 56.235 54.000 -0.090 0.000 0.860 367 D CB -1.129 39.639 40.800 -0.053 0.000 0.931 367 D HN 0.481 nan 8.370 nan 0.000 0.448 368 P HA -0.103 nan 4.420 nan 0.000 0.221 368 P C 1.160 178.488 177.300 0.046 0.000 1.145 368 P CA 1.476 64.668 63.100 0.153 0.000 0.795 368 P CB -0.007 31.739 31.700 0.077 0.000 0.775 369 A N -0.123 122.631 122.820 -0.110 0.000 1.940 369 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 369 A C 2.309 179.389 177.584 -0.841 0.000 1.176 369 A CA 1.612 53.501 52.037 -0.246 0.000 0.631 369 A CB -1.956 17.003 19.000 -0.068 0.000 0.814 369 A HN 0.212 nan 8.150 nan 0.000 0.446 370 Y N -0.304 119.289 120.300 -1.179 0.000 2.139 370 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 370 Y C 1.919 177.187 175.900 -1.054 0.000 1.179 370 Y CA 2.071 59.157 58.100 -1.689 0.000 1.161 370 Y CB -0.740 37.059 38.460 -1.102 0.000 0.970 370 Y HN 0.415 nan 8.280 nan 0.000 0.511 371 Y N 0.238 120.137 120.300 -0.668 0.000 2.569 371 Y HA -0.137 4.412 4.550 -0.002 0.000 0.293 371 Y C 2.526 178.208 175.900 -0.363 0.000 1.144 371 Y CA 1.325 59.127 58.100 -0.497 0.000 1.321 371 Y CB -0.571 37.779 38.460 -0.184 0.000 0.982 371 Y HN 0.343 nan 8.280 nan 0.000 0.558 372 T N -4.351 110.035 114.554 -0.279 0.000 3.065 372 T HA -0.011 4.338 4.350 -0.001 0.000 0.252 372 T C 0.425 175.152 174.700 0.045 0.000 1.099 372 T CA -0.334 61.715 62.100 -0.085 0.000 1.063 372 T CB -0.141 68.714 68.868 -0.021 0.000 0.948 372 T HN 0.011 nan 8.240 nan 0.000 0.506 373 W N 2.335 123.529 121.300 -0.177 0.000 2.141 373 W HA 0.531 5.190 4.660 -0.002 0.000 0.354 373 W C 0.839 177.257 176.519 -0.169 0.000 1.297 373 W CA -2.007 55.240 57.345 -0.164 0.000 1.380 373 W CB 0.222 29.580 29.460 -0.169 0.000 1.168 373 W HN 0.029 nan 8.180 nan 0.000 0.639 374 R N 1.407 121.978 120.500 0.118 0.000 2.215 374 R HA 0.205 4.544 4.340 -0.001 0.000 0.337 374 R C -0.611 175.715 176.300 0.044 0.000 1.010 374 R CA -0.287 55.841 56.100 0.047 0.000 0.871 374 R CB 0.150 30.464 30.300 0.023 0.000 1.134 374 R HN 0.324 nan 8.270 nan 0.000 0.477 375 Q N 2.291 122.105 119.800 0.024 0.000 3.008 375 Q HA 0.211 4.550 4.340 -0.001 0.000 0.307 375 Q C -1.189 174.846 176.000 0.058 0.000 1.273 375 Q CA -0.198 55.633 55.803 0.047 0.000 1.091 375 Q CB 1.244 30.004 28.738 0.036 0.000 1.393 375 Q HN 0.691 nan 8.270 nan 0.000 0.521 376 S N -2.750 112.988 115.700 0.064 0.000 2.597 376 S HA 0.243 4.713 4.470 -0.001 0.000 0.274 376 S C 0.464 175.119 174.600 0.091 0.000 1.132 376 S CA -0.465 57.775 58.200 0.067 0.000 0.835 376 S CB 0.739 63.974 63.200 0.058 0.000 1.092 376 S HN 0.265 nan 8.310 nan 0.000 0.457 377 T N -1.747 112.859 114.554 0.087 0.000 3.100 377 T HA 0.172 4.522 4.350 -0.001 0.000 0.253 377 T C 0.389 175.149 174.700 0.099 0.000 1.118 377 T CA 0.198 62.374 62.100 0.125 0.000 1.058 377 T CB -0.451 68.459 68.868 0.070 0.000 0.953 377 T HN 0.667 nan 8.240 nan 0.000 0.515 378 Q N 1.861 121.693 119.800 0.053 0.000 2.286 378 Q HA 0.474 4.813 4.340 -0.001 0.000 0.265 378 Q C -0.949 175.096 176.000 0.075 0.000 1.080 378 Q CA -0.234 55.560 55.803 -0.015 0.000 0.906 378 Q CB -0.000 28.735 28.738 -0.005 0.000 1.227 378 Q HN 0.717 nan 8.270 nan 0.000 0.409 379 F N -0.491 119.407 119.950 -0.086 0.000 2.719 379 F HA 0.566 5.092 4.527 -0.001 0.000 0.309 379 F C -1.632 174.084 175.800 -0.140 0.000 1.138 379 F CA -1.418 56.508 58.000 -0.124 0.000 0.943 379 F CB 1.162 40.052 39.000 -0.183 0.000 1.304 379 F HN 0.045 nan 8.300 nan 0.000 0.445 380 K N 1.529 122.004 120.400 0.126 0.000 2.156 380 K HA 0.570 4.890 4.320 -0.001 0.000 0.254 380 K C -1.611 175.117 176.600 0.214 0.000 0.950 380 K CA -0.738 55.601 56.287 0.086 0.000 0.849 380 K CB 1.866 34.429 32.500 0.106 0.000 1.100 380 K HN 0.493 nan 8.250 nan 0.000 0.434 381 F N 1.735 121.819 119.950 0.224 0.000 2.427 381 F HA 0.194 4.720 4.527 -0.001 0.000 0.352 381 F C 0.601 176.516 175.800 0.192 0.000 1.100 381 F CA -0.342 57.807 58.000 0.248 0.000 1.191 381 F CB 0.880 39.986 39.000 0.178 0.000 1.128 381 F HN 0.175 nan 8.300 nan 0.000 0.533 382 V N -0.741 119.393 119.914 0.366 0.000 3.167 382 V HA 0.425 4.544 4.120 -0.001 0.000 0.310 382 V C 0.552 176.792 176.094 0.243 0.000 1.207 382 V CA -0.464 62.028 62.300 0.321 0.000 1.059 382 V CB 1.186 33.299 31.823 0.483 0.000 1.079 382 V HN 0.675 nan 8.190 nan 0.000 0.446 383 S N -0.414 115.331 115.700 0.075 0.000 2.462 383 S HA -0.171 4.298 4.470 -0.001 0.000 0.243 383 S C 1.410 175.951 174.600 -0.099 0.000 1.003 383 S CA 1.890 60.049 58.200 -0.068 0.000 0.970 383 S CB -1.078 61.999 63.200 -0.204 0.000 0.762 383 S HN 0.763 nan 8.310 nan 0.000 0.510 384 F N 2.325 122.304 119.950 0.049 0.000 2.216 384 F HA 0.011 4.537 4.527 -0.001 0.000 0.300 384 F C 1.977 177.782 175.800 0.007 0.000 1.085 384 F CA 1.040 59.047 58.000 0.012 0.000 1.326 384 F CB -0.322 38.650 39.000 -0.048 0.000 1.027 384 F HN 0.224 nan 8.300 nan 0.000 0.497 385 D N -0.673 119.853 120.400 0.210 0.000 2.339 385 D HA 0.072 4.711 4.640 -0.001 0.000 0.217 385 D C 0.878 177.265 176.300 0.145 0.000 1.050 385 D CA 0.295 54.386 54.000 0.152 0.000 0.856 385 D CB 0.055 40.964 40.800 0.181 0.000 0.922 385 D HN 0.082 nan 8.370 nan 0.000 0.518 386 S N 0.000 115.767 115.700 0.112 0.000 2.498 386 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 386 S CA 0.000 58.246 58.200 0.076 0.000 1.107 386 S CB 0.000 63.227 63.200 0.045 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517