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 3meq_1_D DATA FIRST_RESID 3 DATA SEQUENCE KTMKAAVVRA FGKPLTIDEV PIPQPGPGQI QVAIQASGVC HTDLHAAEGD DATA SEQUENCE WPVKPNPPFI PGHEGVGFVS AVGSGVKHVK EGDRVGIPWL YTACGHCRHC DATA SEQUENCE LGGWETLCEE QLNTGYSVNG GFAEYVVADP NFVGHLPKNI DFNEIAPVLC DATA SEQUENCE AGVTVYKGLK VTDTKPGDWV VISGIGGLGH MAVQYARAMG LNVAAVDIDD DATA SEQUENCE RKLDLARRLG ATVTVNAKTV ADPAAYIRKE TDGGAQGVLV TAVSPKAFEQ DATA SEQUENCE ALGMVARGGT VSLNGLPPGD FPLSIFNMVL NGVTVRGSIV GTRLDLQESL DATA SEQUENCE DFAADGKVKA TIQTGKLEDI NAIFDDMRXX XXXGRIVMDL TQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.019 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 4 T N -0.815 113.741 114.554 0.003 0.000 2.883 4 T HA 0.820 5.170 4.350 0.000 0.000 0.284 4 T C 0.172 174.907 174.700 0.059 0.000 1.041 4 T CA 0.081 62.193 62.100 0.020 0.000 1.007 4 T CB 1.316 70.193 68.868 0.015 0.000 1.220 4 T HN 1.201 nan 8.240 nan 0.000 0.552 5 M N -1.897 117.747 119.600 0.074 0.000 2.569 5 M HA 0.850 5.330 4.480 0.000 0.000 0.279 5 M C -0.698 175.640 176.300 0.063 0.000 1.253 5 M CA -1.268 54.100 55.300 0.113 0.000 0.867 5 M CB 1.219 33.950 32.600 0.218 0.000 1.727 5 M HN 0.823 nan 8.290 nan 0.000 0.467 6 K N 0.952 121.379 120.400 0.044 0.000 2.298 6 K HA 0.821 5.141 4.320 0.000 0.000 0.280 6 K C -0.485 176.125 176.600 0.016 0.000 1.032 6 K CA 0.086 56.380 56.287 0.012 0.000 0.958 6 K CB 0.508 33.000 32.500 -0.013 0.000 0.978 6 K HN 1.183 nan 8.250 nan 0.000 0.472 7 A N 0.576 123.400 122.820 0.008 0.000 2.547 7 A HA 0.765 5.085 4.320 0.000 0.000 0.297 7 A C -0.536 177.047 177.584 -0.001 0.000 1.056 7 A CA -0.182 51.865 52.037 0.017 0.000 0.688 7 A CB 1.373 20.391 19.000 0.030 0.000 1.282 7 A HN 1.840 nan 8.150 nan 0.000 0.400 8 A N 1.365 124.197 122.820 0.019 0.000 2.302 8 A HA 0.603 4.923 4.320 0.000 0.000 0.295 8 A C -0.418 177.156 177.584 -0.017 0.000 1.235 8 A CA -0.247 51.794 52.037 0.006 0.000 0.876 8 A CB -0.068 18.948 19.000 0.026 0.000 1.133 8 A HN 1.287 nan 8.150 nan 0.000 0.533 9 V N 3.849 123.717 119.914 -0.075 0.000 2.495 9 V HA 0.250 4.370 4.120 0.000 0.000 0.298 9 V C -0.001 175.966 176.094 -0.211 0.000 1.031 9 V CA -0.607 61.597 62.300 -0.159 0.000 0.871 9 V CB 1.801 33.557 31.823 -0.112 0.000 0.988 9 V HN 0.581 nan 8.190 nan 0.000 0.432 10 V N 6.593 126.256 119.914 -0.418 0.000 2.356 10 V HA 0.263 4.383 4.120 0.000 0.000 0.258 10 V C 1.353 177.287 176.094 -0.267 0.000 1.065 10 V CA -0.067 62.008 62.300 -0.375 0.000 0.935 10 V CB 0.322 31.760 31.823 -0.641 0.000 1.061 10 V HN 0.795 nan 8.190 nan 0.000 0.484 11 R N 2.952 123.356 120.500 -0.159 0.000 2.210 11 R HA 0.395 4.735 4.340 0.000 0.000 0.203 11 R C 0.534 176.746 176.300 -0.146 0.000 1.010 11 R CA 0.713 56.737 56.100 -0.127 0.000 1.008 11 R CB 0.646 30.896 30.300 -0.084 0.000 0.923 11 R HN 0.694 nan 8.270 nan 0.000 0.469 12 A N 0.603 123.336 122.820 -0.145 0.000 2.488 12 A HA 0.466 4.786 4.320 0.000 0.000 0.295 12 A C -1.070 176.473 177.584 -0.068 0.000 1.045 12 A CA -0.814 51.135 52.037 -0.148 0.000 0.703 12 A CB 0.610 19.577 19.000 -0.055 0.000 1.271 12 A HN 0.027 nan 8.150 nan 0.000 0.400 13 F N 1.634 121.612 119.950 0.047 0.000 2.608 13 F HA 0.375 4.902 4.527 0.000 0.000 0.380 13 F C 1.748 177.561 175.800 0.023 0.000 1.083 13 F CA 1.849 59.874 58.000 0.041 0.000 1.266 13 F CB 0.328 39.345 39.000 0.029 0.000 1.076 13 F HN 1.361 nan 8.300 nan 0.000 0.574 14 G N 0.663 109.598 108.800 0.225 0.000 2.184 14 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 14 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 14 G C 0.204 175.155 174.900 0.085 0.000 0.975 14 G CA 0.337 45.508 45.100 0.118 0.000 0.642 14 G HN 0.912 nan 8.290 nan 0.000 0.536 15 K N 0.427 120.875 120.400 0.081 0.000 2.118 15 K HA 0.829 5.149 4.320 0.000 0.000 0.254 15 K C -1.796 174.839 176.600 0.058 0.000 0.961 15 K CA -1.156 55.163 56.287 0.053 0.000 0.876 15 K CB 0.098 32.617 32.500 0.030 0.000 1.077 15 K HN 0.172 nan 8.250 nan 0.000 0.440 16 P HA 0.084 nan 4.420 nan 0.000 0.265 16 P C -0.652 176.668 177.300 0.034 0.000 1.187 16 P CA -0.464 62.668 63.100 0.054 0.000 0.766 16 P CB 0.186 31.904 31.700 0.030 0.000 0.820 17 L N 2.152 123.400 121.223 0.041 0.000 2.426 17 L HA 0.229 4.569 4.340 0.000 0.000 0.271 17 L C 1.133 177.987 176.870 -0.026 0.000 1.169 17 L CA 0.754 55.593 54.840 -0.001 0.000 0.836 17 L CB -0.045 42.018 42.059 0.006 0.000 1.112 17 L HN 0.433 nan 8.230 nan 0.000 0.465 18 T N 0.967 115.497 114.554 -0.041 0.000 2.767 18 T HA 0.602 4.952 4.350 0.000 0.000 0.284 18 T C -0.104 174.570 174.700 -0.044 0.000 0.973 18 T CA -0.727 61.350 62.100 -0.039 0.000 0.996 18 T CB 0.335 69.181 68.868 -0.036 0.000 0.927 18 T HN 0.214 nan 8.240 nan 0.000 0.456 19 I N 4.332 124.876 120.570 -0.043 0.000 2.406 19 I HA 0.308 4.478 4.170 0.000 0.000 0.293 19 I C 0.582 176.679 176.117 -0.032 0.000 1.101 19 I CA 0.160 61.434 61.300 -0.043 0.000 1.334 19 I CB 0.002 37.970 38.000 -0.052 0.000 1.421 19 I HN 0.678 nan 8.210 nan 0.000 0.513 20 D N 4.270 124.654 120.400 -0.027 0.000 2.392 20 D HA 0.353 4.993 4.640 0.000 0.000 0.246 20 D C -0.677 175.616 176.300 -0.011 0.000 1.013 20 D CA -0.643 53.345 54.000 -0.020 0.000 0.993 20 D CB 1.532 42.318 40.800 -0.024 0.000 1.219 20 D HN 0.338 nan 8.370 nan 0.000 0.538 21 E N 0.777 120.973 120.200 -0.006 0.000 2.114 21 E HA 0.507 4.857 4.350 0.000 0.000 0.266 21 E C -1.088 175.514 176.600 0.004 0.000 0.896 21 E CA -0.675 55.726 56.400 0.002 0.000 0.750 21 E CB 0.832 30.532 29.700 0.001 0.000 1.121 21 E HN 0.247 nan 8.360 nan 0.000 0.413 22 V N 1.648 121.570 119.914 0.013 0.000 3.102 22 V HA 0.807 4.927 4.120 0.000 0.000 0.312 22 V C -2.623 173.482 176.094 0.018 0.000 1.135 22 V CA -2.883 59.425 62.300 0.012 0.000 1.022 22 V CB 1.734 33.565 31.823 0.012 0.000 1.056 22 V HN 0.501 nan 8.190 nan 0.000 0.436 23 P HA 0.357 nan 4.420 nan 0.000 0.271 23 P C -0.314 176.991 177.300 0.010 0.000 1.218 23 P CA -0.043 63.060 63.100 0.004 0.000 0.780 23 P CB 0.303 32.002 31.700 -0.002 0.000 0.901 24 I N 4.517 125.077 120.570 -0.016 0.000 2.452 24 I HA 0.118 4.288 4.170 0.000 0.000 0.287 24 I C -1.651 174.442 176.117 -0.039 0.000 1.079 24 I CA -1.894 59.380 61.300 -0.045 0.000 1.387 24 I CB 0.501 38.389 38.000 -0.188 0.000 1.404 24 I HN 0.184 nan 8.210 nan 0.000 0.522 25 P HA 0.066 nan 4.420 nan 0.000 0.271 25 P C -1.090 176.207 177.300 -0.004 0.000 1.216 25 P CA -0.291 62.819 63.100 0.016 0.000 0.771 25 P CB 0.745 32.478 31.700 0.055 0.000 0.864 26 Q N 2.991 122.790 119.800 -0.001 0.000 2.282 26 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 26 Q C -2.163 173.849 176.000 0.021 0.000 0.964 26 Q CA -2.043 53.756 55.803 -0.006 0.000 0.880 26 Q CB 1.279 30.008 28.738 -0.015 0.000 1.286 26 Q HN 0.400 nan 8.270 nan 0.000 0.445 27 P HA 0.157 nan 4.420 nan 0.000 0.282 27 P C 0.042 177.363 177.300 0.035 0.000 1.274 27 P CA -0.007 63.119 63.100 0.043 0.000 0.770 27 P CB 0.808 32.536 31.700 0.046 0.000 0.867 28 G N 5.050 113.875 108.800 0.041 0.000 2.516 28 G HA2 0.365 4.325 3.960 0.000 0.000 0.276 28 G HA3 0.365 4.325 3.960 0.000 0.000 0.276 28 G C -2.440 172.482 174.900 0.036 0.000 1.390 28 G CA -1.273 43.847 45.100 0.035 0.000 1.050 28 G HN 0.353 nan 8.290 nan 0.000 0.519 29 P HA 0.188 nan 4.420 nan 0.000 0.268 29 P C 0.721 178.046 177.300 0.040 0.000 1.205 29 P CA 1.178 64.297 63.100 0.031 0.000 0.771 29 P CB 0.917 32.632 31.700 0.026 0.000 0.858 30 G N 1.339 110.163 108.800 0.040 0.000 2.155 30 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 30 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 30 G C -0.052 174.880 174.900 0.054 0.000 0.983 30 G CA 0.043 45.172 45.100 0.048 0.000 0.676 30 G HN 0.642 nan 8.290 nan 0.000 0.528 31 Q N -0.706 119.127 119.800 0.054 0.000 2.445 31 Q HA 0.817 5.157 4.340 0.000 0.000 0.281 31 Q C 0.275 176.309 176.000 0.058 0.000 1.101 31 Q CA -0.792 55.047 55.803 0.059 0.000 0.833 31 Q CB 2.346 31.131 28.738 0.077 0.000 1.416 31 Q HN 0.753 nan 8.270 nan 0.000 0.451 32 I N -2.777 117.832 120.570 0.064 0.000 3.074 32 I HA 0.566 4.736 4.170 0.000 0.000 0.310 32 I C -1.251 174.919 176.117 0.088 0.000 1.153 32 I CA -1.089 60.254 61.300 0.071 0.000 0.993 32 I CB 2.399 40.442 38.000 0.072 0.000 1.237 32 I HN 0.509 nan 8.210 nan 0.000 0.443 33 Q N 2.229 122.088 119.800 0.099 0.000 2.309 33 Q HA 0.710 5.050 4.340 0.000 0.000 0.264 33 Q C -1.898 174.199 176.000 0.161 0.000 1.008 33 Q CA -0.818 55.062 55.803 0.129 0.000 0.853 33 Q CB 2.619 31.420 28.738 0.105 0.000 1.314 33 Q HN 0.694 nan 8.270 nan 0.000 0.448 34 V N 2.013 122.038 119.914 0.186 0.000 2.540 34 V HA 0.593 4.713 4.120 0.000 0.000 0.302 34 V C -0.595 175.592 176.094 0.156 0.000 1.035 34 V CA -0.877 61.516 62.300 0.155 0.000 0.873 34 V CB 1.603 33.479 31.823 0.089 0.000 0.992 34 V HN 0.881 nan 8.190 nan 0.000 0.428 35 A N 6.220 129.104 122.820 0.106 0.000 2.343 35 A HA 0.598 4.918 4.320 0.000 0.000 0.305 35 A C -0.107 177.333 177.584 -0.240 0.000 1.308 35 A CA -0.326 51.620 52.037 -0.151 0.000 0.949 35 A CB -0.277 18.717 19.000 -0.009 0.000 1.148 35 A HN 0.621 nan 8.150 nan 0.000 0.545 36 I N 2.653 123.042 120.570 -0.302 0.000 2.496 36 I HA 0.077 4.247 4.170 0.000 0.000 0.285 36 I C 0.831 176.741 176.117 -0.345 0.000 1.080 36 I CA 0.333 61.469 61.300 -0.273 0.000 1.404 36 I CB 1.043 38.944 38.000 -0.165 0.000 1.403 36 I HN 0.722 nan 8.210 nan 0.000 0.539 37 Q N 4.380 123.888 119.800 -0.487 0.000 2.442 37 Q HA 0.357 4.697 4.340 0.000 0.000 0.228 37 Q C 0.304 176.127 176.000 -0.295 0.000 0.902 37 Q CA 0.542 56.057 55.803 -0.481 0.000 0.933 37 Q CB 0.772 28.942 28.738 -0.946 0.000 1.071 37 Q HN 0.750 nan 8.270 nan 0.000 0.562 38 A N 0.140 122.804 122.820 -0.259 0.000 2.539 38 A HA 0.693 5.013 4.320 0.000 0.000 0.296 38 A C -1.091 176.450 177.584 -0.070 0.000 1.073 38 A CA -0.476 51.495 52.037 -0.110 0.000 0.700 38 A CB 2.129 21.122 19.000 -0.013 0.000 1.296 38 A HN -0.072 nan 8.150 nan 0.000 0.405 39 S N 0.376 116.048 115.700 -0.046 0.000 2.673 39 S HA 0.550 5.020 4.470 0.000 0.000 0.256 39 S C 0.108 174.710 174.600 0.004 0.000 1.141 39 S CA 0.149 58.352 58.200 0.005 0.000 1.109 39 S CB 0.324 63.523 63.200 -0.001 0.000 1.101 39 S HN 1.763 nan 8.310 nan 0.000 0.471 40 G N 2.277 111.109 108.800 0.052 0.000 2.544 40 G HA2 0.478 4.438 3.960 0.000 0.000 0.242 40 G HA3 0.478 4.438 3.960 0.000 0.000 0.242 40 G C -0.528 174.433 174.900 0.102 0.000 1.247 40 G CA -0.229 44.902 45.100 0.051 0.000 0.840 40 G HN 0.698 nan 8.290 nan 0.000 0.578 41 V N 1.192 121.153 119.914 0.078 0.000 2.384 41 V HA 0.314 4.434 4.120 0.000 0.000 0.287 41 V C 0.165 176.335 176.094 0.126 0.000 1.020 41 V CA -0.786 61.617 62.300 0.172 0.000 0.850 41 V CB 0.791 32.657 31.823 0.071 0.000 0.987 41 V HN 0.907 nan 8.190 nan 0.000 0.436 42 C N 2.481 121.865 119.300 0.139 0.000 2.407 42 C HA 0.420 4.880 4.460 0.000 0.000 0.366 42 C C 1.811 176.875 174.990 0.123 0.000 1.213 42 C CA -0.435 58.672 59.018 0.148 0.000 2.011 42 C CB 0.852 28.726 27.740 0.224 0.000 2.306 42 C HN 1.003 nan 8.230 nan 0.000 0.527 43 H N -0.150 119.006 119.070 0.143 0.000 2.421 43 H HA -0.090 4.466 4.556 0.000 0.000 0.298 43 H C 2.027 177.385 175.328 0.049 0.000 1.087 43 H CA 2.130 58.213 56.048 0.058 0.000 1.330 43 H CB -0.196 29.628 29.762 0.103 0.000 1.388 43 H HN 0.694 nan 8.280 nan 0.000 0.526 44 T N 0.397 115.141 114.554 0.315 0.000 2.737 44 T HA -0.177 4.173 4.350 0.000 0.000 0.269 44 T C 1.420 176.212 174.700 0.153 0.000 1.040 44 T CA 1.596 63.854 62.100 0.264 0.000 1.142 44 T CB -0.243 68.778 68.868 0.255 0.000 0.861 44 T HN 0.478 nan 8.240 nan 0.000 0.456 45 D N 0.849 121.385 120.400 0.228 0.000 2.144 45 D HA -0.039 4.601 4.640 0.000 0.000 0.199 45 D C 2.106 178.402 176.300 -0.006 0.000 0.984 45 D CA 0.611 54.747 54.000 0.226 0.000 0.834 45 D CB -0.280 40.743 40.800 0.372 0.000 0.955 45 D HN 0.303 nan 8.370 nan 0.000 0.465 46 L N 0.706 121.707 121.223 -0.370 0.000 2.056 46 L HA -0.180 4.160 4.340 0.000 0.000 0.207 46 L C 2.420 178.963 176.870 -0.544 0.000 1.078 46 L CA 1.360 55.675 54.840 -0.875 0.000 0.749 46 L CB -0.214 41.298 42.059 -0.911 0.000 0.901 46 L HN 0.114 nan 8.230 nan 0.000 0.433 47 H N -0.554 118.299 119.070 -0.362 0.000 2.457 47 H HA -0.042 4.514 4.556 0.000 0.000 0.294 47 H C 2.167 177.159 175.328 -0.560 0.000 1.064 47 H CA 1.140 56.836 56.048 -0.586 0.000 1.330 47 H CB -0.110 29.029 29.762 -1.037 0.000 1.395 47 H HN 0.467 nan 8.280 nan 0.000 0.541 48 A N 1.165 123.864 122.820 -0.202 0.000 1.873 48 A HA -0.035 4.285 4.320 0.000 0.000 0.215 48 A C 2.701 180.430 177.584 0.241 0.000 1.186 48 A CA 1.588 53.607 52.037 -0.030 0.000 0.616 48 A CB -0.807 18.303 19.000 0.184 0.000 0.823 48 A HN 0.403 nan 8.150 nan 0.000 0.442 49 A N -0.637 122.316 122.820 0.222 0.000 1.972 49 A HA -0.145 4.175 4.320 0.000 0.000 0.219 49 A C 1.936 179.679 177.584 0.264 0.000 1.169 49 A CA 2.138 54.332 52.037 0.262 0.000 0.635 49 A CB -0.357 18.714 19.000 0.118 0.000 0.810 49 A HN 0.514 nan 8.150 nan 0.000 0.446 50 E N -1.144 119.081 120.200 0.042 0.000 2.385 50 E HA 0.235 4.585 4.350 0.000 0.000 0.194 50 E C 1.106 177.597 176.600 -0.181 0.000 1.013 50 E CA 0.789 57.183 56.400 -0.010 0.000 0.866 50 E CB -0.238 29.410 29.700 -0.087 0.000 0.832 50 E HN 0.739 nan 8.360 nan 0.000 0.500 51 G N 1.349 109.860 108.800 -0.481 0.000 2.246 51 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 51 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 51 G C 0.459 175.032 174.900 -0.545 0.000 1.055 51 G CA 0.561 44.951 45.100 -1.183 0.000 0.851 51 G HN 0.304 nan 8.290 nan 0.000 0.500 52 D N -1.181 119.027 120.400 -0.320 0.000 2.224 52 D HA 0.019 4.659 4.640 0.000 0.000 0.205 52 D C 1.140 177.503 176.300 0.105 0.000 0.965 52 D CA 0.654 54.591 54.000 -0.105 0.000 0.852 52 D CB 0.142 40.907 40.800 -0.059 0.000 0.947 52 D HN 0.526 nan 8.370 nan 0.000 0.494 53 W N 0.241 121.502 121.300 -0.065 0.000 2.359 53 W HA 0.264 4.925 4.660 0.001 0.000 0.344 53 W C -1.327 175.172 176.519 -0.035 0.000 1.170 53 W CA -2.556 54.767 57.345 -0.036 0.000 1.296 53 W CB -0.625 28.855 29.460 0.035 0.000 1.197 53 W HN -0.175 nan 8.180 nan 0.000 0.618 54 P HA -0.141 nan 4.420 nan 0.000 0.215 54 P C 0.245 177.607 177.300 0.104 0.000 1.157 54 P CA 1.465 64.619 63.100 0.090 0.000 0.868 54 P CB 0.129 31.848 31.700 0.032 0.000 0.788 55 V N 1.082 121.090 119.914 0.156 0.000 2.364 55 V HA 0.170 4.290 4.120 0.000 0.000 0.272 55 V C 0.409 176.690 176.094 0.312 0.000 1.036 55 V CA -0.323 62.084 62.300 0.178 0.000 0.880 55 V CB 0.869 32.780 31.823 0.147 0.000 0.991 55 V HN 0.011 nan 8.190 nan 0.000 0.460 56 K N 5.427 125.935 120.400 0.180 0.000 2.221 56 K HA 0.621 4.941 4.320 0.000 0.000 0.243 56 K C -2.649 173.891 176.600 -0.101 0.000 0.968 56 K CA -1.873 54.440 56.287 0.044 0.000 0.846 56 K CB 1.389 33.842 32.500 -0.079 0.000 1.141 56 K HN 0.336 nan 8.250 nan 0.000 0.434 57 P HA -0.011 nan 4.420 nan 0.000 0.271 57 P C -0.906 176.269 177.300 -0.209 0.000 1.244 57 P CA -0.339 62.360 63.100 -0.668 0.000 0.793 57 P CB 0.361 31.100 31.700 -1.601 0.000 0.984 58 N N 0.704 119.250 118.700 -0.258 0.000 2.707 58 N HA 0.319 5.059 4.740 0.000 0.000 0.235 58 N C -2.630 172.826 175.510 -0.090 0.000 1.028 58 N CA -2.411 50.572 53.050 -0.112 0.000 0.906 58 N CB -0.348 38.097 38.487 -0.070 0.000 1.131 58 N HN 0.112 nan 8.380 nan 0.000 0.509 59 P HA 0.230 nan 4.420 nan 0.000 0.271 59 P C -2.554 174.711 177.300 -0.058 0.000 1.218 59 P CA -0.840 62.230 63.100 -0.050 0.000 0.780 59 P CB 0.032 31.524 31.700 -0.346 0.000 0.901 60 P HA 0.278 nan 4.420 nan 0.000 0.279 60 P C -1.125 176.232 177.300 0.095 0.000 1.239 60 P CA -0.032 63.061 63.100 -0.012 0.000 0.789 60 P CB 0.335 32.007 31.700 -0.046 0.000 0.933 61 F N 0.438 120.321 119.950 -0.112 0.000 2.645 61 F HA 0.656 5.183 4.527 0.000 0.000 0.310 61 F C -1.434 174.330 175.800 -0.061 0.000 1.102 61 F CA -1.503 56.443 58.000 -0.090 0.000 0.952 61 F CB 1.048 39.979 39.000 -0.115 0.000 1.326 61 F HN 0.038 nan 8.300 nan 0.000 0.456 62 I N 3.407 123.908 120.570 -0.115 0.000 2.312 62 I HA 0.401 4.571 4.170 0.000 0.000 0.290 62 I C -2.328 173.719 176.117 -0.116 0.000 1.008 62 I CA -2.015 59.190 61.300 -0.159 0.000 1.226 62 I CB 1.456 39.451 38.000 -0.008 0.000 1.371 62 I HN 0.393 nan 8.210 nan 0.000 0.468 63 P HA 0.381 nan 4.420 nan 0.000 0.297 63 P C -0.378 176.466 177.300 -0.760 0.000 1.303 63 P CA -0.220 62.627 63.100 -0.422 0.000 0.753 63 P CB 0.675 31.992 31.700 -0.638 0.000 1.281 64 G N -0.022 108.381 108.800 -0.661 0.000 3.448 64 G HA2 -0.020 3.940 3.960 0.000 0.000 0.685 64 G HA3 -0.020 3.940 3.960 0.000 0.000 0.685 64 G C -0.301 174.659 174.900 0.100 0.000 1.151 64 G CA -0.502 44.396 45.100 -0.338 0.000 1.023 64 G HN 0.886 nan 8.290 nan 0.000 0.499 65 H N 0.469 119.673 119.070 0.223 0.000 2.549 65 H HA 0.431 4.987 4.556 0.000 0.000 0.253 65 H C 0.084 175.563 175.328 0.252 0.000 1.170 65 H CA -0.013 56.203 56.048 0.281 0.000 0.943 65 H CB 0.768 30.794 29.762 0.440 0.000 1.849 65 H HN 0.551 nan 8.280 nan 0.000 0.603 66 E N 1.219 121.477 120.200 0.096 0.000 3.306 66 E HA 0.214 4.564 4.350 0.000 0.000 0.197 66 E C 0.213 176.881 176.600 0.113 0.000 0.980 66 E CA -0.515 55.955 56.400 0.117 0.000 1.259 66 E CB 1.103 30.845 29.700 0.070 0.000 1.112 66 E HN 0.506 nan 8.360 nan 0.000 0.458 67 G N 1.213 110.089 108.800 0.126 0.000 2.390 67 G HA2 0.401 4.361 3.960 0.000 0.000 0.270 67 G HA3 0.401 4.361 3.960 0.000 0.000 0.270 67 G C 0.118 175.045 174.900 0.046 0.000 1.211 67 G CA -0.229 44.919 45.100 0.079 0.000 0.842 67 G HN 0.080 nan 8.290 nan 0.000 0.519 68 V N 0.652 120.554 119.914 -0.020 0.000 2.925 68 V HA 1.062 5.182 4.120 0.000 0.000 0.311 68 V C 0.311 176.212 176.094 -0.321 0.000 1.104 68 V CA 0.064 62.340 62.300 -0.040 0.000 0.954 68 V CB 1.394 33.289 31.823 0.120 0.000 1.022 68 V HN 1.629 nan 8.190 nan 0.000 0.427 69 G N 1.875 110.434 108.800 -0.402 0.000 2.393 69 G HA2 0.529 4.489 3.960 0.000 0.000 0.264 69 G HA3 0.529 4.489 3.960 0.000 0.000 0.264 69 G C -2.103 172.496 174.900 -0.503 0.000 1.221 69 G CA -0.656 43.952 45.100 -0.821 0.000 0.912 69 G HN 0.691 nan 8.290 nan 0.000 0.483 70 F N 0.507 120.400 119.950 -0.096 0.000 2.469 70 F HA 0.582 5.109 4.527 -0.000 0.000 0.332 70 F C 0.730 176.563 175.800 0.055 0.000 1.103 70 F CA -0.845 57.182 58.000 0.045 0.000 0.979 70 F CB 2.204 41.234 39.000 0.051 0.000 1.137 70 F HN 0.193 nan 8.300 nan 0.000 0.463 71 V N 3.131 123.212 119.914 0.278 0.000 2.458 71 V HA 0.016 4.136 4.120 0.000 0.000 0.287 71 V C 0.800 177.006 176.094 0.188 0.000 1.009 71 V CA 0.819 63.235 62.300 0.192 0.000 1.091 71 V CB 0.457 32.376 31.823 0.160 0.000 0.960 71 V HN 0.988 nan 8.190 nan 0.000 0.476 72 S N 3.198 119.008 115.700 0.184 0.000 2.497 72 S HA 0.593 5.063 4.470 0.000 0.000 0.218 72 S C 0.506 175.171 174.600 0.108 0.000 1.023 72 S CA 0.306 58.611 58.200 0.176 0.000 0.913 72 S CB 0.553 63.924 63.200 0.286 0.000 0.800 72 S HN 1.189 nan 8.310 nan 0.000 0.505 73 A N 0.281 123.158 122.820 0.094 0.000 2.608 73 A HA 0.689 5.009 4.320 0.000 0.000 0.292 73 A C -1.684 175.937 177.584 0.061 0.000 1.066 73 A CA -0.640 51.433 52.037 0.059 0.000 0.676 73 A CB 1.367 20.386 19.000 0.031 0.000 1.277 73 A HN 0.411 nan 8.150 nan 0.000 0.413 74 V N 1.641 121.584 119.914 0.048 0.000 2.447 74 V HA 0.597 4.717 4.120 0.000 0.000 0.292 74 V C 1.008 177.123 176.094 0.035 0.000 1.021 74 V CA -0.014 62.314 62.300 0.047 0.000 0.850 74 V CB 1.220 33.071 31.823 0.047 0.000 1.005 74 V HN 1.495 nan 8.190 nan 0.000 0.426 75 G N 3.552 112.374 108.800 0.036 0.000 2.744 75 G HA2 0.317 4.277 3.960 0.000 0.000 0.257 75 G HA3 0.317 4.277 3.960 0.000 0.000 0.257 75 G C 0.437 175.351 174.900 0.023 0.000 1.244 75 G CA 0.198 45.316 45.100 0.029 0.000 0.916 75 G HN 0.914 nan 8.290 nan 0.000 0.564 76 S N -1.454 114.257 115.700 0.019 0.000 2.592 76 S HA 0.507 4.977 4.470 0.000 0.000 0.271 76 S C 1.357 175.965 174.600 0.012 0.000 1.326 76 S CA 0.390 58.597 58.200 0.012 0.000 1.024 76 S CB 1.273 64.479 63.200 0.010 0.000 0.921 76 S HN 2.345 nan 8.310 nan 0.000 0.527 77 G N 0.169 108.971 108.800 0.003 0.000 2.253 77 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 77 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 77 G C 0.098 174.993 174.900 -0.010 0.000 0.998 77 G CA -0.031 45.069 45.100 -0.001 0.000 0.621 77 G HN 1.224 nan 8.290 nan 0.000 0.524 78 V N 2.445 122.358 119.914 -0.001 0.000 2.403 78 V HA 0.540 4.660 4.120 0.000 0.000 0.265 78 V C 1.100 177.169 176.094 -0.042 0.000 1.034 78 V CA 0.946 63.245 62.300 -0.000 0.000 1.036 78 V CB 0.069 31.908 31.823 0.028 0.000 1.032 78 V HN 0.856 nan 8.190 nan 0.000 0.478 79 K N 2.915 123.246 120.400 -0.115 0.000 2.102 79 K HA 0.461 4.781 4.320 0.000 0.000 0.244 79 K C 1.049 177.513 176.600 -0.225 0.000 1.021 79 K CA 0.330 56.437 56.287 -0.301 0.000 0.913 79 K CB 0.043 32.181 32.500 -0.603 0.000 1.062 79 K HN 0.923 nan 8.250 nan 0.000 0.485 80 H N -2.335 116.749 119.070 0.023 0.000 4.856 80 H HA -0.192 4.364 4.556 -0.000 0.000 0.059 80 H C 0.540 175.895 175.328 0.046 0.000 0.596 80 H CA 1.513 57.575 56.048 0.022 0.000 0.946 80 H CB -2.206 27.563 29.762 0.012 0.000 0.453 80 H HN 0.456 nan 8.280 nan 0.000 0.801 81 V N 4.649 124.681 119.914 0.198 0.000 2.585 81 V HA 0.213 4.333 4.120 0.000 0.000 0.296 81 V C 0.799 176.962 176.094 0.116 0.000 1.035 81 V CA 0.627 63.029 62.300 0.170 0.000 1.084 81 V CB 1.117 33.043 31.823 0.171 0.000 0.953 81 V HN 0.248 nan 8.190 nan 0.000 0.483 82 K N 3.058 123.527 120.400 0.116 0.000 2.444 82 K HA 0.497 4.817 4.320 0.000 0.000 0.252 82 K C -0.541 176.119 176.600 0.099 0.000 0.993 82 K CA -0.982 55.359 56.287 0.090 0.000 0.847 82 K CB 2.123 34.669 32.500 0.076 0.000 1.340 82 K HN 0.613 nan 8.250 nan 0.000 0.446 83 E N 0.085 120.333 120.200 0.080 0.000 2.467 83 E HA -0.049 4.301 4.350 0.000 0.000 0.264 83 E C 0.808 177.462 176.600 0.090 0.000 1.020 83 E CA 1.248 57.698 56.400 0.084 0.000 0.945 83 E CB 0.217 29.951 29.700 0.056 0.000 0.942 83 E HN 0.876 nan 8.360 nan 0.000 0.449 84 G N 2.873 111.740 108.800 0.112 0.000 2.245 84 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 84 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 84 G C -0.045 175.003 174.900 0.246 0.000 0.985 84 G CA 0.291 45.457 45.100 0.109 0.000 0.625 84 G HN 0.590 nan 8.290 nan 0.000 0.536 85 D N 0.324 120.858 120.400 0.222 0.000 2.472 85 D HA 0.299 4.939 4.640 0.000 0.000 0.237 85 D C 0.906 177.392 176.300 0.309 0.000 1.141 85 D CA 0.102 54.247 54.000 0.241 0.000 0.875 85 D CB 0.473 41.396 40.800 0.205 0.000 1.192 85 D HN 0.387 nan 8.370 nan 0.000 0.450 86 R N 1.976 122.649 120.500 0.288 0.000 2.205 86 R HA 0.369 4.709 4.340 0.000 0.000 0.342 86 R C -0.791 175.611 176.300 0.168 0.000 1.058 86 R CA -0.467 55.788 56.100 0.258 0.000 0.904 86 R CB 0.087 30.507 30.300 0.200 0.000 1.089 86 R HN 0.316 nan 8.270 nan 0.000 0.471 87 V N 0.509 120.497 119.914 0.122 0.000 3.049 87 V HA 0.878 4.998 4.120 0.000 0.000 0.309 87 V C -0.316 175.800 176.094 0.037 0.000 1.148 87 V CA -0.858 61.462 62.300 0.033 0.000 0.990 87 V CB 1.970 33.775 31.823 -0.030 0.000 1.039 87 V HN 0.697 nan 8.190 nan 0.000 0.430 88 G N 1.685 110.497 108.800 0.019 0.000 2.432 88 G HA2 0.724 4.684 3.960 0.000 0.000 0.331 88 G HA3 0.724 4.684 3.960 0.000 0.000 0.331 88 G C -1.275 173.657 174.900 0.053 0.000 1.170 88 G CA -0.847 44.284 45.100 0.052 0.000 0.943 88 G HN 0.833 nan 8.290 nan 0.000 0.483 89 I N 3.221 123.848 120.570 0.096 0.000 2.412 89 I HA 0.294 4.464 4.170 0.000 0.000 0.279 89 I C -1.928 174.311 176.117 0.203 0.000 1.063 89 I CA -1.912 59.466 61.300 0.130 0.000 1.193 89 I CB 1.733 39.824 38.000 0.150 0.000 1.370 89 I HN 0.255 nan 8.210 nan 0.000 0.479 90 P HA -0.037 nan 4.420 nan 0.000 0.293 90 P C 0.928 178.448 177.300 0.367 0.000 1.304 90 P CA -0.483 62.797 63.100 0.300 0.000 0.767 90 P CB 1.052 32.901 31.700 0.248 0.000 1.247 91 W N 0.668 122.081 121.300 0.189 0.000 2.304 91 W HA -0.157 4.503 4.660 -0.001 0.000 0.315 91 W C 0.331 176.894 176.519 0.073 0.000 1.233 91 W CA 0.690 58.067 57.345 0.054 0.000 1.261 91 W CB -0.467 28.926 29.460 -0.111 0.000 1.150 91 W HN 0.084 nan 8.180 nan 0.000 0.494 92 L N 1.956 123.257 121.223 0.130 0.000 2.454 92 L HA -0.005 4.335 4.340 0.000 0.000 0.284 92 L C 0.693 177.562 176.870 -0.002 0.000 1.139 92 L CA 0.083 54.912 54.840 -0.019 0.000 0.911 92 L CB -0.143 41.994 42.059 0.130 0.000 1.262 92 L HN 0.134 nan 8.230 nan 0.000 0.453 93 Y N 3.589 123.750 120.300 -0.232 0.000 2.184 93 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 93 Y C 1.006 176.678 175.900 -0.380 0.000 1.129 93 Y CA 1.316 59.303 58.100 -0.188 0.000 1.144 93 Y CB 0.404 38.750 38.460 -0.189 0.000 0.995 93 Y HN 0.612 nan 8.280 nan 0.000 0.513 94 T N -0.716 113.531 114.554 -0.512 0.000 2.786 94 T HA 0.687 5.037 4.350 0.000 0.000 0.316 94 T C -1.975 172.223 174.700 -0.836 0.000 1.503 94 T CA -0.224 61.204 62.100 -1.119 0.000 1.019 94 T CB 1.064 69.655 68.868 -0.462 0.000 1.415 94 T HN 0.364 nan 8.240 nan 0.000 0.496 95 A N 0.120 122.440 122.820 -0.833 0.000 2.593 95 A HA 0.607 4.927 4.320 0.000 0.000 0.290 95 A C 1.572 179.132 177.584 -0.040 0.000 1.126 95 A CA -0.069 51.827 52.037 -0.235 0.000 0.695 95 A CB 0.149 19.143 19.000 -0.010 0.000 1.290 95 A HN 1.493 nan 8.150 nan 0.000 0.414 96 C N -1.168 118.120 119.300 -0.020 0.000 2.450 96 C HA 0.441 4.901 4.460 0.000 0.000 0.279 96 C C 2.050 177.086 174.990 0.078 0.000 1.335 96 C CA 1.028 60.039 59.018 -0.013 0.000 1.749 96 C CB -0.980 26.637 27.740 -0.205 0.000 1.963 96 C HN 2.677 nan 8.230 nan 0.000 0.501 97 G N 0.943 109.791 108.800 0.079 0.000 2.179 97 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 97 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 97 G C 0.481 175.459 174.900 0.130 0.000 0.977 97 G CA 1.389 46.572 45.100 0.139 0.000 0.641 97 G HN 1.199 nan 8.290 nan 0.000 0.533 98 H N -1.731 117.387 119.070 0.080 0.000 3.170 98 H HA 0.505 5.061 4.556 -0.001 0.000 0.264 98 H C 1.638 176.993 175.328 0.045 0.000 1.113 98 H CA 0.430 56.512 56.048 0.056 0.000 1.194 98 H CB -0.738 29.051 29.762 0.044 0.000 1.553 98 H HN 0.913 nan 8.280 nan 0.000 0.538 99 C N 1.501 120.661 119.300 -0.234 0.000 2.470 99 C HA 0.371 4.831 4.460 0.000 0.000 0.350 99 C C 2.323 177.287 174.990 -0.043 0.000 1.341 99 C CA -0.280 58.664 59.018 -0.123 0.000 2.440 99 C CB 1.700 29.342 27.740 -0.164 0.000 2.295 99 C HN 0.849 nan 8.230 nan 0.000 0.645 100 R N 0.082 120.522 120.500 -0.100 0.000 2.115 100 R HA -0.102 4.238 4.340 0.000 0.000 0.230 100 R C 1.832 178.108 176.300 -0.041 0.000 1.111 100 R CA 1.723 57.766 56.100 -0.095 0.000 0.976 100 R CB -0.771 29.434 30.300 -0.157 0.000 0.870 100 R HN 0.878 nan 8.270 nan 0.000 0.445 101 H N 0.905 120.009 119.070 0.057 0.000 2.293 101 H HA -0.086 4.471 4.556 0.001 0.000 0.300 101 H C 2.362 177.777 175.328 0.146 0.000 1.082 101 H CA 1.587 57.706 56.048 0.118 0.000 1.308 101 H CB -0.579 29.240 29.762 0.095 0.000 1.375 101 H HN 0.282 nan 8.280 nan 0.000 0.495 102 C N 0.804 120.227 119.300 0.206 0.000 2.429 102 C HA -0.080 4.380 4.460 0.000 0.000 0.277 102 C C 3.070 178.134 174.990 0.122 0.000 1.262 102 C CA 0.478 59.587 59.018 0.152 0.000 1.733 102 C CB -1.131 26.669 27.740 0.100 0.000 2.010 102 C HN 0.407 nan 8.230 nan 0.000 0.483 103 L N 0.475 121.757 121.223 0.099 0.000 2.376 103 L HA 0.023 4.363 4.340 0.000 0.000 0.219 103 L C 2.339 179.266 176.870 0.095 0.000 1.133 103 L CA 1.345 56.235 54.840 0.083 0.000 0.816 103 L CB -0.682 41.416 42.059 0.066 0.000 0.933 103 L HN 0.516 nan 8.230 nan 0.000 0.449 104 G N -1.372 107.515 108.800 0.145 0.000 3.337 104 G HA2 0.312 4.272 3.960 0.000 0.000 0.246 104 G HA3 0.312 4.272 3.960 0.000 0.000 0.246 104 G C 1.147 176.171 174.900 0.207 0.000 1.131 104 G CA 0.351 45.565 45.100 0.190 0.000 0.773 104 G HN 0.403 nan 8.290 nan 0.000 0.544 105 G N -1.185 107.681 108.800 0.110 0.000 2.176 105 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 105 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 105 G C 0.132 174.919 174.900 -0.189 0.000 1.024 105 G CA 0.124 45.199 45.100 -0.042 0.000 0.755 105 G HN 0.413 nan 8.290 nan 0.000 0.507 106 W N 0.652 121.997 121.300 0.075 0.000 1.513 106 W HA 0.391 5.051 4.660 -0.000 0.000 0.311 106 W C 1.490 178.051 176.519 0.070 0.000 0.821 106 W CA -0.036 57.349 57.345 0.066 0.000 2.622 106 W CB 0.445 29.951 29.460 0.078 0.000 1.907 106 W HN 0.364 nan 8.180 nan 0.000 0.562 107 E N -0.897 119.422 120.200 0.198 0.000 2.333 107 E HA -0.177 4.173 4.350 0.000 0.000 0.198 107 E C 1.553 178.254 176.600 0.168 0.000 1.007 107 E CA 1.776 58.295 56.400 0.199 0.000 0.845 107 E CB -0.770 29.068 29.700 0.230 0.000 0.766 107 E HN 0.327 nan 8.360 nan 0.000 0.507 108 T N -0.092 114.560 114.554 0.164 0.000 2.946 108 T HA -0.072 4.278 4.350 0.000 0.000 0.271 108 T C 1.929 176.681 174.700 0.087 0.000 1.104 108 T CA 0.925 63.113 62.100 0.146 0.000 1.114 108 T CB -0.312 68.658 68.868 0.169 0.000 0.867 108 T HN 0.193 nan 8.240 nan 0.000 0.513 109 L N 0.288 121.530 121.223 0.032 0.000 2.607 109 L HA 0.340 4.680 4.340 0.000 0.000 0.228 109 L C 1.437 178.209 176.870 -0.162 0.000 1.123 109 L CA -0.679 54.045 54.840 -0.192 0.000 0.890 109 L CB -0.119 41.591 42.059 -0.582 0.000 1.103 109 L HN 0.337 nan 8.230 nan 0.000 0.468 110 C N 1.823 121.129 119.300 0.011 0.000 2.590 110 C HA -0.032 4.428 4.460 0.000 0.000 0.411 110 C C 2.033 177.037 174.990 0.024 0.000 1.420 110 C CA -0.292 58.768 59.018 0.070 0.000 1.643 110 C CB 0.105 27.875 27.740 0.050 0.000 2.528 110 C HN 0.438 nan 8.230 nan 0.000 0.606 111 E N 2.568 122.801 120.200 0.056 0.000 2.268 111 E HA -0.102 4.248 4.350 0.000 0.000 0.195 111 E C 1.231 177.829 176.600 -0.003 0.000 0.995 111 E CA 1.214 57.630 56.400 0.025 0.000 0.836 111 E CB 0.077 29.806 29.700 0.047 0.000 0.763 111 E HN 0.812 nan 8.360 nan 0.000 0.491 112 E N 1.370 121.561 120.200 -0.014 0.000 2.451 112 E HA 0.017 4.367 4.350 0.000 0.000 0.194 112 E C 0.368 176.933 176.600 -0.058 0.000 1.027 112 E CA -0.227 56.157 56.400 -0.027 0.000 0.914 112 E CB 0.185 29.874 29.700 -0.017 0.000 1.054 112 E HN 0.324 nan 8.360 nan 0.000 0.461 113 Q N 0.837 120.590 119.800 -0.077 0.000 2.421 113 Q HA 0.254 4.594 4.340 0.000 0.000 0.255 113 Q C -0.309 175.597 176.000 -0.157 0.000 1.013 113 Q CA 0.192 55.915 55.803 -0.133 0.000 0.895 113 Q CB 0.929 29.583 28.738 -0.140 0.000 1.271 113 Q HN 0.090 nan 8.270 nan 0.000 0.460 114 L N 1.648 122.762 121.223 -0.182 0.000 2.330 114 L HA 0.481 4.821 4.340 0.000 0.000 0.271 114 L C -0.696 175.983 176.870 -0.320 0.000 1.013 114 L CA -0.905 53.810 54.840 -0.209 0.000 0.816 114 L CB 1.885 43.849 42.059 -0.159 0.000 1.287 114 L HN 0.774 nan 8.230 nan 0.000 0.435 115 N N -0.241 118.182 118.700 -0.462 0.000 2.354 115 N HA 0.336 5.076 4.740 0.000 0.000 0.287 115 N C -1.124 174.125 175.510 -0.436 0.000 1.016 115 N CA -0.620 51.943 53.050 -0.812 0.000 0.871 115 N CB 1.875 39.315 38.487 -1.744 0.000 1.299 115 N HN 0.494 nan 8.380 nan 0.000 0.482 116 T N 0.994 115.436 114.554 -0.187 0.000 2.902 116 T HA 0.272 4.622 4.350 0.000 0.000 0.301 116 T C 1.404 176.232 174.700 0.213 0.000 1.012 116 T CA 0.639 62.789 62.100 0.083 0.000 1.151 116 T CB 0.485 69.520 68.868 0.279 0.000 0.946 116 T HN 0.841 nan 8.240 nan 0.000 0.542 117 G N 1.494 110.402 108.800 0.181 0.000 2.160 117 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 117 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 117 G C 0.049 175.177 174.900 0.380 0.000 1.008 117 G CA 0.848 46.106 45.100 0.265 0.000 0.724 117 G HN 0.825 nan 8.290 nan 0.000 0.514 118 Y N -0.526 119.797 120.300 0.037 0.000 3.326 118 Y HA 0.223 4.774 4.550 0.000 0.000 0.172 118 Y C 2.336 178.065 175.900 -0.286 0.000 0.896 118 Y CA 1.338 59.365 58.100 -0.122 0.000 1.808 118 Y CB -0.163 38.291 38.460 -0.010 0.000 1.427 118 Y HN 0.456 nan 8.280 nan 0.000 0.334 119 S N 0.087 115.763 115.700 -0.040 0.000 2.517 119 S HA 0.317 4.787 4.470 0.000 0.000 0.214 119 S C -0.074 174.416 174.600 -0.184 0.000 0.991 119 S CA 0.377 58.504 58.200 -0.122 0.000 0.906 119 S CB -0.132 63.016 63.200 -0.087 0.000 0.789 119 S HN 0.291 nan 8.310 nan 0.000 0.513 120 V N -1.465 118.320 119.914 -0.215 0.000 3.159 120 V HA 0.591 4.711 4.120 0.000 0.000 0.308 120 V C -1.204 174.820 176.094 -0.117 0.000 1.190 120 V CA -1.478 60.672 62.300 -0.250 0.000 1.037 120 V CB 1.158 32.635 31.823 -0.576 0.000 1.060 120 V HN 0.014 nan 8.190 nan 0.000 0.437 121 N N 1.358 120.022 118.700 -0.060 0.000 2.454 121 N HA 0.483 5.223 4.740 0.000 0.000 0.254 121 N C 0.328 175.867 175.510 0.049 0.000 1.228 121 N CA 1.046 54.117 53.050 0.036 0.000 0.900 121 N CB 1.494 40.004 38.487 0.039 0.000 1.089 121 N HN 1.167 nan 8.380 nan 0.000 0.449 122 G N -0.298 108.554 108.800 0.088 0.000 3.135 122 G HA2 0.471 4.431 3.960 0.000 0.000 0.159 122 G HA3 0.471 4.431 3.960 0.000 0.000 0.159 122 G C 0.579 175.553 174.900 0.124 0.000 1.244 122 G CA -0.204 44.965 45.100 0.116 0.000 0.965 122 G HN 0.472 nan 8.290 nan 0.000 0.599 123 G N -0.770 108.121 108.800 0.152 0.000 3.284 123 G HA2 0.263 4.223 3.960 0.000 0.000 0.236 123 G HA3 0.263 4.223 3.960 0.000 0.000 0.236 123 G C -0.141 174.943 174.900 0.305 0.000 1.158 123 G CA -0.193 45.021 45.100 0.191 0.000 0.774 123 G HN 0.192 nan 8.290 nan 0.000 0.545 124 F N 2.194 122.148 119.950 0.005 0.000 2.705 124 F HA 0.659 5.186 4.527 0.000 0.000 0.355 124 F C 0.782 176.554 175.800 -0.047 0.000 1.172 124 F CA -1.094 56.882 58.000 -0.040 0.000 1.332 124 F CB -0.662 38.304 39.000 -0.057 0.000 1.621 124 F HN 0.223 nan 8.300 nan 0.000 0.605 125 A N -0.218 122.670 122.820 0.113 0.000 2.544 125 A HA 0.454 4.774 4.320 0.000 0.000 0.291 125 A C 0.640 178.215 177.584 -0.014 0.000 1.055 125 A CA -0.681 51.386 52.037 0.050 0.000 0.651 125 A CB 0.632 19.682 19.000 0.083 0.000 1.296 125 A HN 0.237 nan 8.150 nan 0.000 0.431 126 E N -0.911 119.261 120.200 -0.047 0.000 2.216 126 E HA 0.065 4.415 4.350 0.000 0.000 0.192 126 E C -0.745 175.576 176.600 -0.465 0.000 0.988 126 E CA 1.204 57.456 56.400 -0.247 0.000 0.834 126 E CB 0.067 29.616 29.700 -0.252 0.000 0.772 126 E HN 0.527 nan 8.360 nan 0.000 0.479 127 Y N -0.993 119.321 120.300 0.024 0.000 2.545 127 Y HA 0.510 5.060 4.550 -0.000 0.000 0.348 127 Y C -0.542 175.388 175.900 0.050 0.000 1.002 127 Y CA -1.119 57.002 58.100 0.034 0.000 1.039 127 Y CB 2.137 40.617 38.460 0.034 0.000 1.271 127 Y HN -0.300 nan 8.280 nan 0.000 0.467 128 V N 2.505 122.554 119.914 0.225 0.000 2.888 128 V HA 0.638 4.758 4.120 0.000 0.000 0.309 128 V C -1.659 174.545 176.094 0.183 0.000 1.114 128 V CA -0.743 61.665 62.300 0.180 0.000 0.940 128 V CB 2.135 34.054 31.823 0.160 0.000 1.021 128 V HN 0.565 nan 8.190 nan 0.000 0.426 129 V N 6.151 126.172 119.914 0.179 0.000 2.439 129 V HA 0.876 4.996 4.120 0.000 0.000 0.282 129 V C 0.545 176.801 176.094 0.269 0.000 1.039 129 V CA 0.486 62.894 62.300 0.180 0.000 0.913 129 V CB 1.151 33.061 31.823 0.146 0.000 0.983 129 V HN 1.201 nan 8.190 nan 0.000 0.460 130 A N 3.561 126.481 122.820 0.167 0.000 2.479 130 A HA 0.692 5.012 4.320 0.000 0.000 0.296 130 A C -0.929 176.580 177.584 -0.126 0.000 1.121 130 A CA -0.640 51.401 52.037 0.007 0.000 0.743 130 A CB 1.554 20.550 19.000 -0.006 0.000 1.323 130 A HN 0.679 nan 8.150 nan 0.000 0.415 131 D N 1.137 121.288 120.400 -0.416 0.000 2.316 131 D HA 0.325 4.965 4.640 0.000 0.000 0.245 131 D C -1.502 174.779 176.300 -0.031 0.000 1.171 131 D CA -1.840 52.051 54.000 -0.183 0.000 0.856 131 D CB 1.378 42.032 40.800 -0.245 0.000 1.090 131 D HN 0.149 nan 8.370 nan 0.000 0.476 132 P HA -0.097 nan 4.420 nan 0.000 0.222 132 P C 0.700 178.039 177.300 0.064 0.000 1.147 132 P CA 0.511 63.642 63.100 0.051 0.000 0.790 132 P CB 0.478 32.224 31.700 0.077 0.000 0.780 133 N N -0.857 117.893 118.700 0.084 0.000 2.453 133 N HA -0.052 4.688 4.740 0.000 0.000 0.183 133 N C 0.943 176.284 175.510 -0.283 0.000 1.041 133 N CA 0.952 53.978 53.050 -0.040 0.000 0.900 133 N CB -0.409 38.068 38.487 -0.018 0.000 0.961 133 N HN 0.301 nan 8.380 nan 0.000 0.443 134 F N -0.294 119.621 119.950 -0.060 0.000 2.746 134 F HA 0.156 4.683 4.527 -0.000 0.000 0.320 134 F C 0.847 176.597 175.800 -0.082 0.000 1.097 134 F CA -0.548 57.411 58.000 -0.069 0.000 1.195 134 F CB 0.289 39.222 39.000 -0.112 0.000 1.056 134 F HN -0.267 nan 8.300 nan 0.000 0.562 135 V N -0.307 119.608 119.914 0.001 0.000 3.051 135 V HA 0.667 4.787 4.120 0.000 0.000 0.306 135 V C 0.624 176.607 176.094 -0.186 0.000 1.083 135 V CA -0.506 61.744 62.300 -0.083 0.000 1.104 135 V CB 0.479 32.220 31.823 -0.137 0.000 1.027 135 V HN 0.137 nan 8.190 nan 0.000 0.483 136 G N 1.711 110.429 108.800 -0.137 0.000 2.356 136 G HA2 0.459 4.419 3.960 0.000 0.000 0.298 136 G HA3 0.459 4.419 3.960 0.000 0.000 0.298 136 G C -0.443 174.327 174.900 -0.217 0.000 1.145 136 G CA -0.564 44.468 45.100 -0.113 0.000 0.850 136 G HN 0.909 nan 8.290 nan 0.000 0.487 137 H N 2.662 121.756 119.070 0.041 0.000 2.640 137 H HA 0.206 4.762 4.556 -0.000 0.000 0.297 137 H C 0.166 175.514 175.328 0.034 0.000 1.073 137 H CA -0.167 55.905 56.048 0.040 0.000 1.305 137 H CB 1.358 31.133 29.762 0.021 0.000 1.404 137 H HN 0.201 nan 8.280 nan 0.000 0.459 138 L N 5.659 126.953 121.223 0.118 0.000 2.371 138 L HA 0.242 4.582 4.340 0.000 0.000 0.272 138 L C -1.761 175.129 176.870 0.034 0.000 1.124 138 L CA -1.991 52.886 54.840 0.062 0.000 0.816 138 L CB 0.450 42.535 42.059 0.043 0.000 1.129 138 L HN 0.373 nan 8.230 nan 0.000 0.448 139 P HA 0.138 nan 4.420 nan 0.000 0.276 139 P C 0.170 177.439 177.300 -0.052 0.000 1.230 139 P CA -0.294 62.796 63.100 -0.017 0.000 0.776 139 P CB 0.896 32.582 31.700 -0.024 0.000 0.888 140 K N 3.181 123.559 120.400 -0.037 0.000 2.283 140 K HA -0.139 4.181 4.320 0.000 0.000 0.202 140 K C 1.195 177.750 176.600 -0.076 0.000 1.048 140 K CA 1.704 57.960 56.287 -0.050 0.000 0.948 140 K CB -1.145 31.348 32.500 -0.011 0.000 0.742 140 K HN 0.727 nan 8.250 nan 0.000 0.458 141 N N 0.102 118.763 118.700 -0.065 0.000 2.398 141 N HA 0.015 4.755 4.740 0.000 0.000 0.188 141 N C -0.074 175.389 175.510 -0.078 0.000 1.122 141 N CA 0.180 53.193 53.050 -0.061 0.000 0.866 141 N CB 0.194 38.655 38.487 -0.043 0.000 0.970 141 N HN 0.323 nan 8.380 nan 0.000 0.462 142 I N 1.683 122.188 120.570 -0.108 0.000 2.404 142 I HA 0.257 4.427 4.170 0.000 0.000 0.293 142 I C -0.225 175.779 176.117 -0.188 0.000 0.992 142 I CA -0.987 60.248 61.300 -0.109 0.000 1.149 142 I CB 1.460 39.416 38.000 -0.075 0.000 1.315 142 I HN -0.168 nan 8.210 nan 0.000 0.446 143 D N 4.568 124.882 120.400 -0.144 0.000 2.378 143 D HA 0.059 4.699 4.640 0.000 0.000 0.238 143 D C 1.121 177.332 176.300 -0.149 0.000 1.180 143 D CA 0.193 54.093 54.000 -0.166 0.000 0.895 143 D CB 0.917 41.689 40.800 -0.047 0.000 1.192 143 D HN 0.323 nan 8.370 nan 0.000 0.438 144 F N 0.614 120.536 119.950 -0.046 0.000 2.102 144 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 144 F C 2.202 177.977 175.800 -0.042 0.000 1.105 144 F CA 0.722 58.680 58.000 -0.070 0.000 1.239 144 F CB -0.112 38.816 39.000 -0.119 0.000 0.991 144 F HN 0.231 nan 8.300 nan 0.000 0.474 145 N N 0.207 119.002 118.700 0.158 0.000 2.149 145 N HA -0.217 4.523 4.740 0.000 0.000 0.188 145 N C 1.691 177.240 175.510 0.064 0.000 1.019 145 N CA 1.381 54.480 53.050 0.083 0.000 0.857 145 N CB -0.454 38.065 38.487 0.053 0.000 0.997 145 N HN 0.439 nan 8.380 nan 0.000 0.426 146 E N -0.338 119.892 120.200 0.050 0.000 2.170 146 E HA 0.014 4.364 4.350 0.000 0.000 0.191 146 E C 1.557 178.182 176.600 0.043 0.000 0.981 146 E CA 0.130 56.553 56.400 0.038 0.000 0.830 146 E CB 0.097 29.806 29.700 0.014 0.000 0.775 146 E HN 0.097 nan 8.360 nan 0.000 0.470 147 I N 0.655 121.249 120.570 0.040 0.000 2.876 147 I HA -0.009 4.161 4.170 0.000 0.000 0.264 147 I C 1.931 178.097 176.117 0.082 0.000 1.204 147 I CA 0.664 61.993 61.300 0.049 0.000 1.485 147 I CB -0.094 37.920 38.000 0.023 0.000 1.103 147 I HN 0.104 nan 8.210 nan 0.000 0.446 148 A N 1.534 124.410 122.820 0.094 0.000 1.883 148 A HA -0.116 4.204 4.320 0.000 0.000 0.217 148 A C 0.002 177.647 177.584 0.102 0.000 1.186 148 A CA 1.937 54.033 52.037 0.099 0.000 0.624 148 A CB -2.161 16.890 19.000 0.085 0.000 0.822 148 A HN 0.335 nan 8.150 nan 0.000 0.444 149 P HA -0.067 nan 4.420 nan 0.000 0.223 149 P C 1.350 178.725 177.300 0.125 0.000 1.144 149 P CA 0.867 64.035 63.100 0.113 0.000 0.783 149 P CB -0.116 31.655 31.700 0.118 0.000 0.771 150 V N -0.487 119.500 119.914 0.122 0.000 2.490 150 V HA -0.187 3.933 4.120 0.000 0.000 0.250 150 V C 2.264 178.442 176.094 0.139 0.000 1.061 150 V CA 1.309 63.694 62.300 0.141 0.000 1.064 150 V CB -1.067 30.836 31.823 0.132 0.000 0.670 150 V HN 0.123 nan 8.190 nan 0.000 0.461 151 L N -1.345 119.962 121.223 0.140 0.000 2.191 151 L HA -0.153 4.187 4.340 0.000 0.000 0.212 151 L C 2.135 179.124 176.870 0.198 0.000 1.103 151 L CA 1.931 56.868 54.840 0.161 0.000 0.769 151 L CB -0.968 41.191 42.059 0.166 0.000 0.908 151 L HN 0.570 nan 8.230 nan 0.000 0.438 152 C N -2.194 117.220 119.300 0.191 0.000 2.726 152 C HA 0.360 4.820 4.460 0.000 0.000 0.380 152 C C 2.873 177.947 174.990 0.141 0.000 1.691 152 C CA 0.478 59.617 59.018 0.202 0.000 2.388 152 C CB -0.293 27.620 27.740 0.289 0.000 2.227 152 C HN 0.446 nan 8.230 nan 0.000 0.647 153 A N 0.951 123.856 122.820 0.141 0.000 1.873 153 A HA 0.023 4.343 4.320 0.000 0.000 0.218 153 A C 2.232 179.882 177.584 0.109 0.000 1.193 153 A CA 2.745 54.856 52.037 0.123 0.000 0.629 153 A CB -1.551 17.531 19.000 0.136 0.000 0.826 153 A HN 0.784 nan 8.150 nan 0.000 0.447 154 G N -1.100 107.783 108.800 0.139 0.000 2.434 154 G HA2 -0.110 3.850 3.960 0.000 0.000 0.214 154 G HA3 -0.110 3.850 3.960 0.000 0.000 0.214 154 G C 1.632 176.540 174.900 0.013 0.000 1.202 154 G CA 1.202 46.418 45.100 0.193 0.000 0.788 154 G HN 0.590 nan 8.290 nan 0.000 0.539 155 V N 0.943 120.886 119.914 0.049 0.000 2.392 155 V HA -0.192 3.928 4.120 0.000 0.000 0.249 155 V C 3.018 179.119 176.094 0.012 0.000 1.059 155 V CA 3.021 65.344 62.300 0.039 0.000 1.051 155 V CB -0.764 31.113 31.823 0.091 0.000 0.658 155 V HN 0.431 nan 8.190 nan 0.000 0.455 156 T N 0.449 115.013 114.554 0.017 0.000 2.684 156 T HA -0.187 4.163 4.350 0.000 0.000 0.267 156 T C 1.790 176.462 174.700 -0.047 0.000 1.036 156 T CA 2.239 64.334 62.100 -0.008 0.000 1.148 156 T CB -0.380 68.491 68.868 0.005 0.000 0.863 156 T HN 0.642 nan 8.240 nan 0.000 0.436 157 V N -0.800 119.080 119.914 -0.056 0.000 2.591 157 V HA -0.008 4.112 4.120 0.000 0.000 0.249 157 V C 2.097 178.081 176.094 -0.183 0.000 1.053 157 V CA 1.021 63.275 62.300 -0.077 0.000 1.068 157 V CB -1.226 30.595 31.823 -0.002 0.000 0.689 157 V HN 0.433 nan 8.190 nan 0.000 0.462 158 Y N 2.461 122.452 120.300 -0.516 0.000 2.114 158 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 158 Y C 2.598 178.313 175.900 -0.309 0.000 1.143 158 Y CA 2.571 60.276 58.100 -0.658 0.000 1.135 158 Y CB -0.452 37.434 38.460 -0.957 0.000 0.980 158 Y HN 0.317 nan 8.280 nan 0.000 0.499 159 K N 0.331 120.523 120.400 -0.347 0.000 2.057 159 K HA -0.030 4.290 4.320 0.000 0.000 0.207 159 K C 2.355 178.820 176.600 -0.226 0.000 1.049 159 K CA 1.648 57.742 56.287 -0.322 0.000 0.931 159 K CB -1.187 31.237 32.500 -0.127 0.000 0.714 159 K HN 0.427 nan 8.250 nan 0.000 0.440 160 G N 0.905 109.611 108.800 -0.157 0.000 2.469 160 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 160 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 160 G C 1.527 176.357 174.900 -0.117 0.000 1.150 160 G CA 1.247 46.285 45.100 -0.105 0.000 0.763 160 G HN 0.327 nan 8.290 nan 0.000 0.561 161 L N -0.262 120.859 121.223 -0.170 0.000 2.109 161 L HA 0.030 4.370 4.340 0.000 0.000 0.207 161 L C 2.979 179.745 176.870 -0.173 0.000 1.086 161 L CA 0.940 55.692 54.840 -0.146 0.000 0.760 161 L CB -0.237 41.737 42.059 -0.141 0.000 0.910 161 L HN 0.143 nan 8.230 nan 0.000 0.437 162 K N -0.009 120.216 120.400 -0.292 0.000 2.103 162 K HA -0.151 4.169 4.320 0.000 0.000 0.207 162 K C 1.738 178.271 176.600 -0.112 0.000 1.048 162 K CA 1.761 57.902 56.287 -0.244 0.000 0.930 162 K CB -0.279 32.005 32.500 -0.360 0.000 0.716 162 K HN 0.342 nan 8.250 nan 0.000 0.444 163 V N -0.311 119.553 119.914 -0.084 0.000 3.630 163 V HA -0.020 4.101 4.120 0.000 0.000 0.273 163 V C 1.759 177.840 176.094 -0.021 0.000 1.248 163 V CA 1.280 63.570 62.300 -0.017 0.000 1.170 163 V CB -0.918 30.922 31.823 0.028 0.000 0.899 163 V HN 0.253 nan 8.190 nan 0.000 0.457 164 T N -3.193 111.340 114.554 -0.035 0.000 3.072 164 T HA -0.050 4.300 4.350 0.000 0.000 0.266 164 T C 0.729 175.422 174.700 -0.011 0.000 1.127 164 T CA 0.667 62.755 62.100 -0.020 0.000 1.107 164 T CB -0.598 68.260 68.868 -0.016 0.000 0.910 164 T HN 0.524 nan 8.240 nan 0.000 0.513 165 D N 2.177 122.569 120.400 -0.014 0.000 2.723 165 D HA -0.127 4.513 4.640 0.000 0.000 0.236 165 D C 0.308 176.606 176.300 -0.002 0.000 1.138 165 D CA 1.390 55.387 54.000 -0.005 0.000 0.676 165 D CB -1.895 38.905 40.800 0.000 0.000 1.069 165 D HN 0.794 nan 8.370 nan 0.000 0.430 166 T N -2.341 112.209 114.554 -0.006 0.000 2.910 166 T HA 0.719 5.069 4.350 0.000 0.000 0.279 166 T C 0.386 175.084 174.700 -0.002 0.000 0.989 166 T CA -0.916 61.184 62.100 0.000 0.000 0.968 166 T CB 2.966 71.836 68.868 0.004 0.000 1.135 166 T HN 0.353 nan 8.240 nan 0.000 0.562 167 K N -1.123 119.276 120.400 -0.003 0.000 2.480 167 K HA 0.664 4.984 4.320 0.000 0.000 0.258 167 K C -3.390 173.200 176.600 -0.017 0.000 0.990 167 K CA -2.433 53.852 56.287 -0.004 0.000 0.857 167 K CB 1.159 33.658 32.500 -0.002 0.000 1.384 167 K HN 0.212 nan 8.250 nan 0.000 0.446 168 P HA -0.000 nan 4.420 nan 0.000 0.264 168 P C 0.555 177.821 177.300 -0.057 0.000 1.183 168 P CA 1.519 64.600 63.100 -0.032 0.000 0.763 168 P CB 0.568 32.260 31.700 -0.014 0.000 0.807 169 G N 1.759 110.497 108.800 -0.103 0.000 2.268 169 G HA2 -0.198 3.762 3.960 0.000 0.000 0.240 169 G HA3 -0.198 3.762 3.960 0.000 0.000 0.240 169 G C 0.134 174.922 174.900 -0.185 0.000 1.010 169 G CA -0.174 44.839 45.100 -0.146 0.000 0.618 169 G HN 0.506 nan 8.290 nan 0.000 0.516 170 D N -0.204 120.127 120.400 -0.116 0.000 2.361 170 D HA 0.400 5.040 4.640 0.000 0.000 0.239 170 D C 0.244 176.464 176.300 -0.133 0.000 1.200 170 D CA 0.025 53.989 54.000 -0.061 0.000 0.915 170 D CB 0.309 41.112 40.800 0.005 0.000 1.170 170 D HN 0.329 nan 8.370 nan 0.000 0.444 171 W N 0.197 121.498 121.300 0.001 0.000 2.351 171 W HA 0.439 5.099 4.660 -0.000 0.000 0.311 171 W C -0.454 176.067 176.519 0.002 0.000 1.168 171 W CA -0.511 56.836 57.345 0.002 0.000 1.200 171 W CB 0.984 30.443 29.460 -0.001 0.000 1.221 171 W HN -0.110 nan 8.180 nan 0.000 0.519 172 V N 4.537 124.609 119.914 0.264 0.000 2.604 172 V HA 0.398 4.518 4.120 0.000 0.000 0.305 172 V C -0.452 175.756 176.094 0.189 0.000 1.043 172 V CA -1.152 61.251 62.300 0.171 0.000 0.888 172 V CB 1.806 33.682 31.823 0.088 0.000 0.995 172 V HN 0.194 nan 8.190 nan 0.000 0.429 173 V N 5.573 125.565 119.914 0.131 0.000 2.407 173 V HA 0.423 4.543 4.120 0.000 0.000 0.278 173 V C -0.160 175.982 176.094 0.080 0.000 1.037 173 V CA -0.516 61.849 62.300 0.108 0.000 0.900 173 V CB 1.558 33.423 31.823 0.069 0.000 0.983 173 V HN 0.551 nan 8.190 nan 0.000 0.459 174 I N 4.108 124.729 120.570 0.084 0.000 2.297 174 I HA 0.268 4.438 4.170 0.000 0.000 0.291 174 I C 0.517 176.671 176.117 0.062 0.000 1.033 174 I CA 0.316 61.657 61.300 0.068 0.000 1.253 174 I CB 1.082 39.126 38.000 0.074 0.000 1.396 174 I HN 0.589 nan 8.210 nan 0.000 0.476 175 S N 5.214 120.944 115.700 0.051 0.000 2.438 175 S HA 0.684 5.154 4.470 0.000 0.000 0.293 175 S C 0.266 174.895 174.600 0.048 0.000 1.141 175 S CA 0.070 58.298 58.200 0.047 0.000 1.080 175 S CB 0.480 63.705 63.200 0.041 0.000 0.978 175 S HN 1.140 nan 8.310 nan 0.000 0.479 176 G N 4.746 113.576 108.800 0.050 0.000 3.405 176 G HA2 -0.110 3.850 3.960 0.000 0.000 0.676 176 G HA3 -0.110 3.850 3.960 0.000 0.000 0.676 176 G C -0.497 174.445 174.900 0.070 0.000 1.039 176 G CA -0.514 44.618 45.100 0.053 0.000 0.855 176 G HN 0.740 nan 8.290 nan 0.000 0.443 177 I N 3.277 123.892 120.570 0.075 0.000 2.682 177 I HA 0.376 4.546 4.170 0.000 0.000 0.302 177 I C 1.312 177.496 176.117 0.112 0.000 1.180 177 I CA 0.411 61.772 61.300 0.100 0.000 1.146 177 I CB -0.324 37.729 38.000 0.089 0.000 1.756 177 I HN 0.619 nan 8.210 nan 0.000 0.559 178 G N 1.116 109.993 108.800 0.128 0.000 3.019 178 G HA2 0.461 4.421 3.960 0.000 0.000 0.152 178 G HA3 0.461 4.421 3.960 0.000 0.000 0.152 178 G C 1.051 176.095 174.900 0.241 0.000 1.320 178 G CA 0.225 45.408 45.100 0.137 0.000 1.013 178 G HN 0.339 nan 8.290 nan 0.000 0.593 179 G N -0.283 108.654 108.800 0.229 0.000 2.491 179 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 179 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 179 G C 1.724 176.803 174.900 0.298 0.000 1.180 179 G CA 1.286 46.565 45.100 0.298 0.000 0.774 179 G HN 0.274 nan 8.290 nan 0.000 0.562 180 L N 1.085 122.425 121.223 0.195 0.000 2.023 180 L HA 0.198 4.538 4.340 0.000 0.000 0.205 180 L C 3.143 180.070 176.870 0.096 0.000 1.073 180 L CA 1.819 56.733 54.840 0.124 0.000 0.745 180 L CB -1.040 41.076 42.059 0.095 0.000 0.900 180 L HN 0.245 nan 8.230 nan 0.000 0.435 181 G N -1.179 107.695 108.800 0.123 0.000 2.422 181 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 181 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 181 G C 1.531 176.497 174.900 0.109 0.000 1.140 181 G CA 0.936 46.098 45.100 0.103 0.000 0.775 181 G HN 0.625 nan 8.290 nan 0.000 0.545 182 H N 0.037 119.147 119.070 0.067 0.000 2.423 182 H HA 0.096 4.652 4.556 0.000 0.000 0.297 182 H C 2.255 177.614 175.328 0.052 0.000 1.075 182 H CA 1.175 57.255 56.048 0.053 0.000 1.342 182 H CB -0.453 29.335 29.762 0.044 0.000 1.395 182 H HN 0.348 nan 8.280 nan 0.000 0.530 183 M N 0.806 120.043 119.600 -0.605 0.000 2.132 183 M HA -0.019 4.461 4.480 0.000 0.000 0.263 183 M C 2.894 179.192 176.300 -0.004 0.000 1.065 183 M CA 1.446 56.543 55.300 -0.338 0.000 1.122 183 M CB -0.254 32.238 32.600 -0.180 0.000 1.365 183 M HN 0.404 nan 8.290 nan 0.000 0.411 184 A N 0.105 122.966 122.820 0.068 0.000 1.908 184 A HA -0.111 4.209 4.320 0.000 0.000 0.218 184 A C 2.243 179.882 177.584 0.091 0.000 1.181 184 A CA 1.634 53.746 52.037 0.126 0.000 0.627 184 A CB -1.046 17.999 19.000 0.075 0.000 0.818 184 A HN 0.301 nan 8.150 nan 0.000 0.445 185 V N 0.032 119.978 119.914 0.054 0.000 2.332 185 V HA -0.356 3.764 4.120 0.000 0.000 0.248 185 V C 2.653 178.757 176.094 0.016 0.000 1.055 185 V CA 2.411 64.739 62.300 0.047 0.000 1.038 185 V CB -0.936 30.922 31.823 0.059 0.000 0.651 185 V HN 0.680 nan 8.190 nan 0.000 0.450 186 Q N -1.548 118.231 119.800 -0.036 0.000 2.083 186 Q HA -0.159 4.181 4.340 0.000 0.000 0.198 186 Q C 2.208 178.126 176.000 -0.137 0.000 0.969 186 Q CA 1.848 57.587 55.803 -0.107 0.000 0.838 186 Q CB -0.285 28.334 28.738 -0.199 0.000 0.900 186 Q HN 0.695 nan 8.270 nan 0.000 0.436 187 Y N 0.744 120.966 120.300 -0.130 0.000 2.128 187 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 187 Y C 2.555 178.362 175.900 -0.155 0.000 1.154 187 Y CA 0.955 58.915 58.100 -0.234 0.000 1.149 187 Y CB -0.310 38.029 38.460 -0.201 0.000 0.976 187 Y HN 0.170 nan 8.280 nan 0.000 0.505 188 A N 0.271 123.141 122.820 0.082 0.000 1.908 188 A HA -0.212 4.108 4.320 0.000 0.000 0.218 188 A C 2.241 179.836 177.584 0.017 0.000 1.181 188 A CA 1.619 53.680 52.037 0.039 0.000 0.627 188 A CB -0.433 18.592 19.000 0.041 0.000 0.818 188 A HN 0.241 nan 8.150 nan 0.000 0.445 189 R N -0.450 120.056 120.500 0.010 0.000 2.081 189 R HA -0.045 4.295 4.340 0.000 0.000 0.235 189 R C 2.329 178.642 176.300 0.021 0.000 1.131 189 R CA 1.404 57.505 56.100 0.001 0.000 0.960 189 R CB -1.245 29.054 30.300 -0.002 0.000 0.856 189 R HN 0.533 nan 8.270 nan 0.000 0.436 190 A N 0.294 123.136 122.820 0.037 0.000 2.121 190 A HA -0.050 4.270 4.320 0.000 0.000 0.218 190 A C 1.868 179.557 177.584 0.175 0.000 1.154 190 A CA 0.948 53.058 52.037 0.123 0.000 0.679 190 A CB -0.297 18.811 19.000 0.180 0.000 0.795 190 A HN 0.209 nan 8.150 nan 0.000 0.458 191 M N -1.028 118.635 119.600 0.105 0.000 2.494 191 M HA 0.203 4.683 4.480 0.000 0.000 0.232 191 M C 1.230 177.565 176.300 0.058 0.000 1.137 191 M CA 0.713 56.080 55.300 0.113 0.000 1.012 191 M CB 0.278 32.923 32.600 0.075 0.000 1.567 191 M HN 0.549 nan 8.290 nan 0.000 0.486 192 G N 1.280 110.099 108.800 0.032 0.000 2.143 192 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 192 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 192 G C -0.039 174.826 174.900 -0.058 0.000 0.991 192 G CA -0.159 44.935 45.100 -0.009 0.000 0.689 192 G HN 0.420 nan 8.290 nan 0.000 0.522 193 L N -0.079 121.108 121.223 -0.059 0.000 2.399 193 L HA 0.385 4.725 4.340 0.000 0.000 0.266 193 L C 0.673 177.428 176.870 -0.192 0.000 1.114 193 L CA -0.836 53.940 54.840 -0.108 0.000 0.804 193 L CB 0.779 42.809 42.059 -0.049 0.000 1.146 193 L HN 0.151 nan 8.230 nan 0.000 0.451 194 N N 0.564 119.033 118.700 -0.385 0.000 2.488 194 N HA 0.347 5.087 4.740 0.000 0.000 0.274 194 N C -1.138 174.199 175.510 -0.289 0.000 1.111 194 N CA -0.373 52.286 53.050 -0.651 0.000 0.974 194 N CB 1.484 38.986 38.487 -1.641 0.000 1.089 194 N HN 0.178 nan 8.380 nan 0.000 0.465 195 V N 1.446 121.343 119.914 -0.028 0.000 2.448 195 V HA 0.717 4.837 4.120 0.000 0.000 0.295 195 V C -0.077 176.241 176.094 0.374 0.000 1.025 195 V CA -0.788 61.626 62.300 0.191 0.000 0.859 195 V CB 1.212 33.094 31.823 0.098 0.000 0.988 195 V HN 0.760 nan 8.190 nan 0.000 0.431 196 A N 3.828 126.868 122.820 0.368 0.000 2.337 196 A HA 1.001 5.321 4.320 0.000 0.000 0.331 196 A C -0.157 177.521 177.584 0.156 0.000 1.137 196 A CA -0.343 51.843 52.037 0.250 0.000 0.807 196 A CB 1.629 20.717 19.000 0.146 0.000 1.250 196 A HN 1.403 nan 8.150 nan 0.000 0.468 197 A N 0.654 123.547 122.820 0.122 0.000 2.393 197 A HA 0.726 5.046 4.320 0.000 0.000 0.306 197 A C -0.590 177.033 177.584 0.065 0.000 1.050 197 A CA -0.176 51.915 52.037 0.090 0.000 0.724 197 A CB 1.323 20.375 19.000 0.086 0.000 1.248 197 A HN 2.181 nan 8.150 nan 0.000 0.424 198 V N -0.420 119.525 119.914 0.052 0.000 2.656 198 V HA 0.921 5.041 4.120 0.000 0.000 0.307 198 V C -0.909 175.202 176.094 0.029 0.000 1.051 198 V CA -0.543 61.775 62.300 0.029 0.000 0.893 198 V CB 1.776 33.615 31.823 0.025 0.000 0.999 198 V HN 0.970 nan 8.190 nan 0.000 0.426 199 D N 1.871 122.279 120.400 0.015 0.000 2.713 199 D HA 0.383 5.023 4.640 0.000 0.000 0.306 199 D C -0.020 176.283 176.300 0.005 0.000 1.299 199 D CA -0.069 53.942 54.000 0.019 0.000 0.823 199 D CB 2.427 43.244 40.800 0.028 0.000 1.353 199 D HN 0.731 nan 8.370 nan 0.000 0.447 200 I N -1.539 119.037 120.570 0.010 0.000 3.928 200 I HA 0.411 4.581 4.170 0.000 0.000 0.335 200 I C 0.027 176.145 176.117 0.001 0.000 1.325 200 I CA -0.097 61.204 61.300 0.003 0.000 1.107 200 I CB 0.405 38.411 38.000 0.010 0.000 1.014 200 I HN -0.052 nan 8.210 nan 0.000 0.400 201 D N 1.132 121.534 120.400 0.004 0.000 2.620 201 D HA 0.133 4.773 4.640 0.000 0.000 0.252 201 D C 0.178 176.479 176.300 0.003 0.000 1.207 201 D CA -0.270 53.733 54.000 0.005 0.000 0.884 201 D CB 1.762 42.569 40.800 0.012 0.000 1.262 201 D HN -0.054 nan 8.370 nan 0.000 0.552 202 D N 2.403 122.802 120.400 -0.002 0.000 2.182 202 D HA -0.105 4.535 4.640 0.000 0.000 0.201 202 D C 1.771 178.074 176.300 0.004 0.000 0.986 202 D CA 0.892 54.890 54.000 -0.003 0.000 0.847 202 D CB 0.322 41.119 40.800 -0.006 0.000 0.942 202 D HN 0.458 nan 8.370 nan 0.000 0.467 203 R N 0.433 120.936 120.500 0.005 0.000 2.092 203 R HA -0.011 4.329 4.340 0.000 0.000 0.231 203 R C 2.108 178.414 176.300 0.010 0.000 1.119 203 R CA 0.813 56.917 56.100 0.006 0.000 0.970 203 R CB -0.005 30.297 30.300 0.003 0.000 0.864 203 R HN 0.195 nan 8.270 nan 0.000 0.440 204 K N 0.591 121.000 120.400 0.014 0.000 2.155 204 K HA -0.020 4.300 4.320 0.000 0.000 0.203 204 K C 2.071 178.691 176.600 0.033 0.000 1.052 204 K CA 0.821 57.122 56.287 0.024 0.000 0.948 204 K CB 0.003 32.520 32.500 0.030 0.000 0.728 204 K HN 0.126 nan 8.250 nan 0.000 0.448 205 L N 1.107 122.345 121.223 0.026 0.000 2.093 205 L HA -0.180 4.160 4.340 0.000 0.000 0.208 205 L C 1.731 178.621 176.870 0.034 0.000 1.085 205 L CA 0.977 55.836 54.840 0.031 0.000 0.755 205 L CB -0.383 41.686 42.059 0.016 0.000 0.904 205 L HN 0.135 nan 8.230 nan 0.000 0.435 206 D N 0.166 120.581 120.400 0.026 0.000 2.117 206 D HA -0.190 4.450 4.640 0.000 0.000 0.197 206 D C 2.085 178.403 176.300 0.031 0.000 0.987 206 D CA 1.084 55.100 54.000 0.026 0.000 0.829 206 D CB -0.184 40.627 40.800 0.018 0.000 0.961 206 D HN 0.138 nan 8.370 nan 0.000 0.460 207 L N 1.091 122.332 121.223 0.030 0.000 2.012 207 L HA -0.119 4.221 4.340 0.000 0.000 0.210 207 L C 2.145 179.049 176.870 0.057 0.000 1.073 207 L CA 1.930 56.792 54.840 0.036 0.000 0.748 207 L CB -0.796 41.280 42.059 0.027 0.000 0.891 207 L HN -0.017 nan 8.230 nan 0.000 0.431 208 A N -0.462 122.396 122.820 0.064 0.000 1.908 208 A HA -0.230 4.090 4.320 0.000 0.000 0.218 208 A C 2.424 180.049 177.584 0.068 0.000 1.181 208 A CA 1.837 53.918 52.037 0.075 0.000 0.627 208 A CB -0.581 18.466 19.000 0.078 0.000 0.818 208 A HN 0.525 nan 8.150 nan 0.000 0.445 209 R N -0.814 119.722 120.500 0.061 0.000 2.081 209 R HA -0.097 4.243 4.340 0.000 0.000 0.235 209 R C 2.420 178.749 176.300 0.049 0.000 1.131 209 R CA 1.543 57.678 56.100 0.059 0.000 0.960 209 R CB -0.319 30.013 30.300 0.053 0.000 0.856 209 R HN 0.495 nan 8.270 nan 0.000 0.436 210 R N 0.460 120.986 120.500 0.043 0.000 2.120 210 R HA -0.062 4.278 4.340 0.000 0.000 0.234 210 R C 2.030 178.352 176.300 0.037 0.000 1.123 210 R CA 0.974 57.095 56.100 0.036 0.000 0.975 210 R CB -0.146 30.172 30.300 0.031 0.000 0.866 210 R HN 0.233 nan 8.270 nan 0.000 0.446 211 L N -1.146 120.104 121.223 0.046 0.000 2.558 211 L HA 0.170 4.510 4.340 0.000 0.000 0.225 211 L C 1.189 178.079 176.870 0.033 0.000 1.128 211 L CA 0.515 55.380 54.840 0.041 0.000 0.868 211 L CB 0.509 42.602 42.059 0.058 0.000 1.006 211 L HN 0.456 nan 8.230 nan 0.000 0.454 212 G N -0.628 108.196 108.800 0.041 0.000 2.273 212 G HA2 -0.119 3.841 3.960 0.000 0.000 0.162 212 G HA3 -0.119 3.841 3.960 0.000 0.000 0.162 212 G C 0.272 175.205 174.900 0.055 0.000 1.006 212 G CA -0.241 44.880 45.100 0.037 0.000 0.704 212 G HN 0.304 nan 8.290 nan 0.000 0.487 213 A N 1.141 124.006 122.820 0.075 0.000 2.404 213 A HA 0.632 4.952 4.320 0.000 0.000 0.273 213 A C 1.503 179.163 177.584 0.126 0.000 1.144 213 A CA 1.350 53.453 52.037 0.110 0.000 0.806 213 A CB 0.303 19.370 19.000 0.111 0.000 1.080 213 A HN 1.202 nan 8.150 nan 0.000 0.509 214 T N -0.117 114.542 114.554 0.176 0.000 3.037 214 T HA 0.214 4.564 4.350 0.000 0.000 0.252 214 T C 0.355 175.178 174.700 0.205 0.000 1.073 214 T CA 0.449 62.659 62.100 0.183 0.000 1.091 214 T CB -0.098 68.890 68.868 0.199 0.000 0.935 214 T HN 0.270 nan 8.240 nan 0.000 0.488 215 V N 3.032 123.089 119.914 0.239 0.000 2.448 215 V HA 0.658 4.778 4.120 0.000 0.000 0.295 215 V C -0.085 176.107 176.094 0.163 0.000 1.025 215 V CA -0.620 61.781 62.300 0.168 0.000 0.859 215 V CB 1.546 33.390 31.823 0.036 0.000 0.988 215 V HN 0.694 nan 8.190 nan 0.000 0.431 216 T N 1.849 116.501 114.554 0.164 0.000 2.900 216 T HA 0.820 5.170 4.350 0.000 0.000 0.295 216 T C -1.123 173.597 174.700 0.033 0.000 1.044 216 T CA -0.879 61.281 62.100 0.100 0.000 0.995 216 T CB 1.940 70.845 68.868 0.062 0.000 1.072 216 T HN 0.610 nan 8.240 nan 0.000 0.473 217 V N 1.943 121.821 119.914 -0.060 0.000 2.851 217 V HA 0.566 4.686 4.120 0.000 0.000 0.307 217 V C -1.422 174.581 176.094 -0.153 0.000 1.129 217 V CA -0.920 61.224 62.300 -0.260 0.000 0.932 217 V CB 2.124 33.715 31.823 -0.387 0.000 1.024 217 V HN 1.076 nan 8.190 nan 0.000 0.426 218 N N 4.709 123.306 118.700 -0.171 0.000 2.420 218 N HA 0.372 5.112 4.740 0.000 0.000 0.249 218 N C 0.781 176.234 175.510 -0.095 0.000 1.033 218 N CA 0.477 53.467 53.050 -0.100 0.000 0.944 218 N CB 1.942 40.379 38.487 -0.083 0.000 1.113 218 N HN 0.874 nan 8.380 nan 0.000 0.502 219 A N 4.115 126.902 122.820 -0.056 0.000 2.168 219 A HA -0.081 4.239 4.320 0.000 0.000 0.215 219 A C 1.989 179.556 177.584 -0.028 0.000 1.152 219 A CA 0.988 53.002 52.037 -0.039 0.000 0.716 219 A CB -0.078 18.915 19.000 -0.012 0.000 0.794 219 A HN 0.746 nan 8.150 nan 0.000 0.465 220 K N -0.530 119.853 120.400 -0.027 0.000 2.202 220 K HA -0.061 4.259 4.320 0.000 0.000 0.201 220 K C 1.876 178.460 176.600 -0.026 0.000 1.051 220 K CA 1.488 57.764 56.287 -0.018 0.000 0.977 220 K CB 0.022 32.516 32.500 -0.011 0.000 0.792 220 K HN 0.549 nan 8.250 nan 0.000 0.469 221 T N -1.868 112.662 114.554 -0.041 0.000 3.057 221 T HA 0.164 4.514 4.350 0.000 0.000 0.254 221 T C 0.577 175.243 174.700 -0.056 0.000 1.094 221 T CA -0.299 61.775 62.100 -0.043 0.000 1.088 221 T CB 0.326 69.167 68.868 -0.044 0.000 0.934 221 T HN -0.159 nan 8.240 nan 0.000 0.497 222 V N 2.077 121.944 119.914 -0.079 0.000 2.394 222 V HA 0.670 4.790 4.120 0.000 0.000 0.282 222 V C 1.606 177.671 176.094 -0.048 0.000 1.031 222 V CA -0.415 61.834 62.300 -0.086 0.000 0.881 222 V CB 0.832 32.549 31.823 -0.176 0.000 0.982 222 V HN 0.446 nan 8.190 nan 0.000 0.451 223 A N 3.343 126.147 122.820 -0.026 0.000 1.902 223 A HA -0.093 4.227 4.320 0.000 0.000 0.217 223 A C 1.175 178.757 177.584 -0.004 0.000 1.181 223 A CA 1.678 53.708 52.037 -0.011 0.000 0.623 223 A CB -0.099 18.899 19.000 -0.004 0.000 0.818 223 A HN 0.775 nan 8.150 nan 0.000 0.443 224 D N -1.825 118.577 120.400 0.003 0.000 2.412 224 D HA 0.300 4.940 4.640 0.000 0.000 0.276 224 D C -2.093 174.225 176.300 0.030 0.000 1.196 224 D CA -1.933 52.075 54.000 0.014 0.000 0.905 224 D CB 1.063 41.875 40.800 0.020 0.000 1.081 224 D HN 0.043 nan 8.370 nan 0.000 0.502 225 P HA -0.078 nan 4.420 nan 0.000 0.217 225 P C 1.223 178.561 177.300 0.063 0.000 1.150 225 P CA 0.768 63.878 63.100 0.017 0.000 0.832 225 P CB 0.322 32.012 31.700 -0.016 0.000 0.787 226 A N 0.557 123.396 122.820 0.030 0.000 1.902 226 A HA -0.082 4.238 4.320 0.000 0.000 0.217 226 A C 2.436 180.031 177.584 0.019 0.000 1.181 226 A CA 2.214 54.261 52.037 0.016 0.000 0.623 226 A CB -1.541 17.454 19.000 -0.009 0.000 0.818 226 A HN 0.215 nan 8.150 nan 0.000 0.443 227 A N -1.662 121.175 122.820 0.029 0.000 1.933 227 A HA -0.092 4.228 4.320 0.000 0.000 0.218 227 A C 2.115 179.715 177.584 0.027 0.000 1.175 227 A CA 1.589 53.635 52.037 0.016 0.000 0.628 227 A CB -0.779 18.232 19.000 0.018 0.000 0.814 227 A HN 0.735 nan 8.150 nan 0.000 0.444 228 Y N 0.553 120.819 120.300 -0.056 0.000 2.145 228 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 228 Y C 2.072 177.912 175.900 -0.100 0.000 1.145 228 Y CA 1.837 59.898 58.100 -0.066 0.000 1.148 228 Y CB -0.086 38.343 38.460 -0.052 0.000 0.981 228 Y HN 0.232 nan 8.280 nan 0.000 0.507 229 I N 0.671 121.293 120.570 0.087 0.000 2.226 229 I HA -0.294 3.876 4.170 0.000 0.000 0.245 229 I C 2.394 178.394 176.117 -0.194 0.000 1.100 229 I CA 1.587 62.848 61.300 -0.065 0.000 1.374 229 I CB -1.188 36.809 38.000 -0.005 0.000 1.057 229 I HN 0.347 nan 8.210 nan 0.000 0.413 230 R N 0.552 120.974 120.500 -0.131 0.000 2.081 230 R HA -0.198 4.142 4.340 0.000 0.000 0.235 230 R C 2.284 178.471 176.300 -0.188 0.000 1.131 230 R CA 1.336 57.351 56.100 -0.141 0.000 0.960 230 R CB -0.279 29.970 30.300 -0.085 0.000 0.856 230 R HN 0.336 nan 8.270 nan 0.000 0.436 231 K N 0.795 121.070 120.400 -0.209 0.000 2.025 231 K HA -0.141 4.179 4.320 0.000 0.000 0.207 231 K C 1.707 178.122 176.600 -0.309 0.000 1.049 231 K CA 1.286 57.435 56.287 -0.229 0.000 0.933 231 K CB 0.203 32.559 32.500 -0.239 0.000 0.714 231 K HN 0.001 nan 8.250 nan 0.000 0.438 232 E N -0.109 119.826 120.200 -0.441 0.000 2.347 232 E HA -0.073 4.277 4.350 0.000 0.000 0.196 232 E C 1.321 177.539 176.600 -0.637 0.000 1.008 232 E CA 1.252 57.347 56.400 -0.508 0.000 0.852 232 E CB 0.281 29.623 29.700 -0.596 0.000 0.783 232 E HN 0.490 nan 8.360 nan 0.000 0.505 233 T N -1.527 112.641 114.554 -0.643 0.000 3.186 233 T HA 0.082 4.432 4.350 0.000 0.000 0.257 233 T C 0.037 174.536 174.700 -0.335 0.000 1.029 233 T CA -0.358 61.236 62.100 -0.842 0.000 0.916 233 T CB 0.036 68.424 68.868 -0.798 0.000 1.041 233 T HN -0.135 nan 8.240 nan 0.000 0.562 234 D N 1.327 121.597 120.400 -0.216 0.000 2.708 234 D HA -0.169 4.471 4.640 0.000 0.000 0.236 234 D C 1.119 177.374 176.300 -0.074 0.000 1.146 234 D CA 1.456 55.398 54.000 -0.096 0.000 0.662 234 D CB -1.628 39.163 40.800 -0.015 0.000 1.059 234 D HN 0.955 nan 8.370 nan 0.000 0.428 235 G N -1.435 107.304 108.800 -0.103 0.000 2.227 235 G HA2 0.340 4.300 3.960 0.000 0.000 0.168 235 G HA3 0.340 4.300 3.960 0.000 0.000 0.168 235 G C 0.500 175.360 174.900 -0.066 0.000 1.006 235 G CA 0.444 45.504 45.100 -0.068 0.000 0.684 235 G HN 1.455 nan 8.290 nan 0.000 0.489 236 G N -1.098 107.645 108.800 -0.096 0.000 2.428 236 G HA2 0.571 4.531 3.960 0.000 0.000 0.681 236 G HA3 0.571 4.531 3.960 0.000 0.000 0.681 236 G C -0.084 174.792 174.900 -0.041 0.000 1.340 236 G CA 0.736 45.791 45.100 -0.074 0.000 0.915 236 G HN 2.010 nan 8.290 nan 0.000 0.645 237 A N 0.198 123.010 122.820 -0.014 0.000 2.340 237 A HA 0.684 5.004 4.320 0.000 0.000 0.268 237 A C 1.192 178.822 177.584 0.077 0.000 1.100 237 A CA 0.358 52.441 52.037 0.078 0.000 0.803 237 A CB 0.822 19.876 19.000 0.090 0.000 1.043 237 A HN 0.847 nan 8.150 nan 0.000 0.488 238 Q N 0.416 120.284 119.800 0.114 0.000 2.311 238 Q HA 0.213 4.553 4.340 0.000 0.000 0.203 238 Q C 0.808 176.836 176.000 0.047 0.000 0.954 238 Q CA 1.339 57.183 55.803 0.068 0.000 0.885 238 Q CB 0.232 29.012 28.738 0.070 0.000 0.963 238 Q HN 0.890 nan 8.270 nan 0.000 0.471 239 G N -1.341 107.495 108.800 0.061 0.000 2.696 239 G HA2 0.590 4.550 3.960 0.000 0.000 0.295 239 G HA3 0.590 4.550 3.960 0.000 0.000 0.295 239 G C -1.666 173.260 174.900 0.044 0.000 1.398 239 G CA -0.515 44.608 45.100 0.038 0.000 0.920 239 G HN -0.103 nan 8.290 nan 0.000 0.492 240 V N 1.378 121.307 119.914 0.024 0.000 2.577 240 V HA 0.507 4.627 4.120 0.000 0.000 0.303 240 V C -0.823 175.282 176.094 0.018 0.000 1.042 240 V CA -0.743 61.572 62.300 0.024 0.000 0.872 240 V CB 1.653 33.482 31.823 0.009 0.000 0.998 240 V HN 0.715 nan 8.190 nan 0.000 0.423 241 L N 6.335 127.572 121.223 0.023 0.000 2.276 241 L HA 0.618 4.958 4.340 0.000 0.000 0.286 241 L C -0.416 176.466 176.870 0.021 0.000 1.024 241 L CA 0.058 54.906 54.840 0.014 0.000 0.826 241 L CB 1.485 43.552 42.059 0.012 0.000 1.211 241 L HN 0.494 nan 8.230 nan 0.000 0.422 242 V N 4.536 124.460 119.914 0.017 0.000 2.318 242 V HA 0.235 4.355 4.120 0.000 0.000 0.271 242 V C 1.212 177.309 176.094 0.005 0.000 1.030 242 V CA 0.265 62.579 62.300 0.023 0.000 0.844 242 V CB 0.594 32.444 31.823 0.044 0.000 1.015 242 V HN 0.925 nan 8.190 nan 0.000 0.460 243 T N 1.131 115.695 114.554 0.016 0.000 3.044 243 T HA 0.285 4.635 4.350 0.000 0.000 0.255 243 T C 0.721 175.421 174.700 -0.000 0.000 1.073 243 T CA 0.626 62.733 62.100 0.012 0.000 1.125 243 T CB 0.373 69.262 68.868 0.035 0.000 0.908 243 T HN 0.759 nan 8.240 nan 0.000 0.480 244 A N 1.363 124.187 122.820 0.007 0.000 2.409 244 A HA 0.660 4.980 4.320 0.000 0.000 0.300 244 A C -0.483 177.112 177.584 0.018 0.000 1.273 244 A CA -0.667 51.369 52.037 -0.001 0.000 0.774 244 A CB 1.267 20.272 19.000 0.008 0.000 1.144 244 A HN 0.264 nan 8.150 nan 0.000 0.472 245 V N 3.630 123.545 119.914 0.002 0.000 2.174 245 V HA 0.229 4.349 4.120 0.000 0.000 0.259 245 V C 0.834 177.004 176.094 0.127 0.000 1.261 245 V CA 0.070 62.371 62.300 0.002 0.000 1.137 245 V CB -0.449 31.273 31.823 -0.169 0.000 1.290 245 V HN 0.920 nan 8.190 nan 0.000 0.486 246 S N 3.976 119.777 115.700 0.169 0.000 2.632 246 S HA 0.460 4.930 4.470 0.000 0.000 0.267 246 S C -1.598 173.229 174.600 0.378 0.000 1.276 246 S CA -1.240 57.095 58.200 0.226 0.000 0.998 246 S CB 1.435 64.714 63.200 0.131 0.000 0.953 246 S HN 0.316 nan 8.310 nan 0.000 0.547 247 P HA -0.089 nan 4.420 nan 0.000 0.215 247 P C 1.864 179.328 177.300 0.274 0.000 1.157 247 P CA 2.576 65.849 63.100 0.288 0.000 0.874 247 P CB -0.336 31.383 31.700 0.031 0.000 0.790 248 K N -0.265 120.235 120.400 0.166 0.000 2.057 248 K HA 0.022 4.342 4.320 0.000 0.000 0.206 248 K C 2.251 178.924 176.600 0.122 0.000 1.050 248 K CA 1.759 58.116 56.287 0.117 0.000 0.935 248 K CB -1.763 30.780 32.500 0.071 0.000 0.715 248 K HN 0.180 nan 8.250 nan 0.000 0.439 249 A N -0.210 122.695 122.820 0.142 0.000 1.969 249 A HA 0.110 4.430 4.320 0.000 0.000 0.218 249 A C 2.178 179.851 177.584 0.148 0.000 1.169 249 A CA 1.553 53.660 52.037 0.117 0.000 0.635 249 A CB -0.501 18.560 19.000 0.102 0.000 0.810 249 A HN 0.606 nan 8.150 nan 0.000 0.445 250 F N 0.836 120.820 119.950 0.056 0.000 2.113 250 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 250 F C 2.210 178.033 175.800 0.038 0.000 1.103 250 F CA 1.965 59.977 58.000 0.019 0.000 1.248 250 F CB -0.375 38.632 39.000 0.012 0.000 0.999 250 F HN 0.447 nan 8.300 nan 0.000 0.475 251 E N -0.216 119.997 120.200 0.022 0.000 2.077 251 E HA -0.277 4.073 4.350 0.000 0.000 0.193 251 E C 2.100 178.635 176.600 -0.109 0.000 0.989 251 E CA 1.661 58.008 56.400 -0.088 0.000 0.800 251 E CB -0.243 29.479 29.700 0.038 0.000 0.746 251 E HN 0.619 nan 8.360 nan 0.000 0.452 252 Q N 0.044 119.819 119.800 -0.042 0.000 2.079 252 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 252 Q C 2.275 178.236 176.000 -0.064 0.000 0.974 252 Q CA 1.234 57.015 55.803 -0.037 0.000 0.840 252 Q CB -0.173 28.564 28.738 -0.002 0.000 0.898 252 Q HN 0.366 nan 8.270 nan 0.000 0.430 253 A N 1.211 123.984 122.820 -0.079 0.000 1.917 253 A HA -0.194 4.126 4.320 0.000 0.000 0.219 253 A C 2.076 179.577 177.584 -0.139 0.000 1.182 253 A CA 1.343 53.327 52.037 -0.087 0.000 0.633 253 A CB -0.789 18.175 19.000 -0.060 0.000 0.819 253 A HN 0.313 nan 8.150 nan 0.000 0.448 254 L N -0.803 120.270 121.223 -0.249 0.000 2.265 254 L HA -0.085 4.255 4.340 0.000 0.000 0.215 254 L C 2.552 179.343 176.870 -0.133 0.000 1.117 254 L CA 0.850 55.549 54.840 -0.234 0.000 0.782 254 L CB -0.493 41.357 42.059 -0.349 0.000 0.914 254 L HN 0.481 nan 8.230 nan 0.000 0.441 255 G N -0.996 107.742 108.800 -0.103 0.000 2.712 255 G HA2 -0.049 3.911 3.960 0.000 0.000 0.212 255 G HA3 -0.049 3.911 3.960 0.000 0.000 0.212 255 G C 1.522 176.393 174.900 -0.049 0.000 1.142 255 G CA -0.028 45.035 45.100 -0.062 0.000 0.789 255 G HN 0.237 nan 8.290 nan 0.000 0.535 256 M N 0.062 119.632 119.600 -0.050 0.000 2.510 256 M HA 0.231 4.711 4.480 0.000 0.000 0.256 256 M C 0.617 176.894 176.300 -0.039 0.000 1.132 256 M CA 0.073 55.349 55.300 -0.039 0.000 1.105 256 M CB 1.053 33.638 32.600 -0.025 0.000 1.375 256 M HN -0.043 nan 8.290 nan 0.000 0.477 257 V N 1.727 121.616 119.914 -0.041 0.000 2.498 257 V HA 0.513 4.633 4.120 0.000 0.000 0.279 257 V C 0.305 176.381 176.094 -0.029 0.000 1.048 257 V CA -0.819 61.464 62.300 -0.029 0.000 0.967 257 V CB 0.900 32.701 31.823 -0.036 0.000 0.988 257 V HN 0.302 nan 8.190 nan 0.000 0.473 258 A N 7.464 130.274 122.820 -0.017 0.000 2.492 258 A HA 0.285 4.605 4.320 0.000 0.000 0.236 258 A C 0.650 178.221 177.584 -0.021 0.000 1.078 258 A CA -0.060 51.967 52.037 -0.016 0.000 0.773 258 A CB 0.014 19.015 19.000 0.002 0.000 1.023 258 A HN 0.911 nan 8.150 nan 0.000 0.504 259 R N -0.034 120.451 120.500 -0.024 0.000 2.640 259 R HA 0.272 4.612 4.340 0.000 0.000 0.270 259 R C 1.385 177.671 176.300 -0.023 0.000 1.024 259 R CA 1.255 57.336 56.100 -0.031 0.000 1.085 259 R CB -0.054 30.227 30.300 -0.033 0.000 0.963 259 R HN 1.596 nan 8.270 nan 0.000 0.426 260 G N 1.500 110.283 108.800 -0.028 0.000 2.184 260 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 260 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 260 G C 0.507 175.399 174.900 -0.014 0.000 0.975 260 G CA 0.096 45.184 45.100 -0.021 0.000 0.642 260 G HN 0.894 nan 8.290 nan 0.000 0.536 261 G N -1.326 107.466 108.800 -0.013 0.000 2.588 261 G HA2 0.604 4.564 3.960 0.000 0.000 0.281 261 G HA3 0.604 4.564 3.960 0.000 0.000 0.281 261 G C -0.297 174.596 174.900 -0.012 0.000 1.236 261 G CA 0.550 45.647 45.100 -0.006 0.000 0.969 261 G HN 0.661 nan 8.290 nan 0.000 0.504 262 T N -0.184 114.367 114.554 -0.006 0.000 2.879 262 T HA 0.420 4.770 4.350 0.000 0.000 0.290 262 T C -0.502 174.194 174.700 -0.007 0.000 0.993 262 T CA -0.258 61.837 62.100 -0.009 0.000 0.975 262 T CB 1.713 70.577 68.868 -0.007 0.000 0.981 262 T HN 0.305 nan 8.240 nan 0.000 0.439 263 V N 3.228 123.137 119.914 -0.009 0.000 2.350 263 V HA 0.520 4.640 4.120 0.000 0.000 0.276 263 V C 0.365 176.463 176.094 0.007 0.000 1.028 263 V CA -0.531 61.769 62.300 -0.001 0.000 0.860 263 V CB 1.396 33.214 31.823 -0.008 0.000 0.990 263 V HN 0.899 nan 8.190 nan 0.000 0.453 264 S N 6.336 122.036 115.700 0.001 0.000 2.442 264 S HA 0.700 5.170 4.470 0.000 0.000 0.297 264 S C -0.701 173.890 174.600 -0.015 0.000 1.131 264 S CA -0.594 57.599 58.200 -0.012 0.000 1.092 264 S CB 0.453 63.640 63.200 -0.022 0.000 0.998 264 S HN 0.575 nan 8.310 nan 0.000 0.478 265 L N 5.521 126.722 121.223 -0.036 0.000 2.287 265 L HA 0.494 4.834 4.340 0.000 0.000 0.287 265 L C 0.835 177.654 176.870 -0.084 0.000 1.022 265 L CA -0.338 54.462 54.840 -0.066 0.000 0.814 265 L CB 1.286 43.273 42.059 -0.119 0.000 1.217 265 L HN 0.760 nan 8.230 nan 0.000 0.420 266 N N 1.245 119.901 118.700 -0.074 0.000 2.205 266 N HA 0.115 4.855 4.740 0.000 0.000 0.201 266 N C 0.570 176.027 175.510 -0.087 0.000 1.128 266 N CA -0.255 52.752 53.050 -0.072 0.000 0.867 266 N CB 0.974 39.437 38.487 -0.040 0.000 0.996 266 N HN 0.738 nan 8.380 nan 0.000 0.503 267 G N 0.105 108.841 108.800 -0.107 0.000 2.491 267 G HA2 0.575 4.535 3.960 0.000 0.000 0.327 267 G HA3 0.575 4.535 3.960 0.000 0.000 0.327 267 G C -0.506 174.297 174.900 -0.162 0.000 1.189 267 G CA -0.498 44.540 45.100 -0.104 0.000 0.956 267 G HN 0.080 nan 8.290 nan 0.000 0.491 268 L N 2.358 123.495 121.223 -0.144 0.000 2.825 268 L HA 0.270 4.610 4.340 0.000 0.000 0.236 268 L C -1.752 175.014 176.870 -0.173 0.000 1.301 268 L CA -1.286 53.401 54.840 -0.255 0.000 0.977 268 L CB 0.901 42.686 42.059 -0.458 0.000 1.300 268 L HN 0.358 nan 8.230 nan 0.000 0.486 269 P HA 0.286 nan 4.420 nan 0.000 0.274 269 P C -2.458 174.858 177.300 0.027 0.000 1.237 269 P CA -0.914 62.205 63.100 0.031 0.000 0.793 269 P CB -0.030 31.777 31.700 0.178 0.000 0.977 270 P HA 0.344 nan 4.420 nan 0.000 0.276 270 P C 0.414 177.717 177.300 0.005 0.000 1.244 270 P CA 0.469 63.574 63.100 0.008 0.000 0.801 270 P CB 0.295 32.003 31.700 0.012 0.000 1.006 271 G N 1.251 110.035 108.800 -0.028 0.000 2.660 271 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 271 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 271 G C -1.396 173.475 174.900 -0.048 0.000 1.345 271 G CA -0.529 44.522 45.100 -0.082 0.000 0.877 271 G HN 0.614 nan 8.290 nan 0.000 0.549 272 D N -0.327 119.996 120.400 -0.128 0.000 2.252 272 D HA 0.718 5.358 4.640 0.000 0.000 0.245 272 D C -0.541 175.662 176.300 -0.163 0.000 1.009 272 D CA 0.023 54.002 54.000 -0.036 0.000 0.870 272 D CB 1.276 42.055 40.800 -0.035 0.000 1.251 272 D HN 0.283 nan 8.370 nan 0.000 0.460 273 F N 1.471 121.361 119.950 -0.099 0.000 2.507 273 F HA 0.347 4.874 4.527 0.000 0.000 0.325 273 F C -1.571 174.257 175.800 0.046 0.000 1.116 273 F CA -1.765 56.199 58.000 -0.060 0.000 0.930 273 F CB 1.616 40.450 39.000 -0.276 0.000 1.146 273 F HN -0.000 nan 8.300 nan 0.000 0.447 274 P HA 0.267 nan 4.420 nan 0.000 0.276 274 P C -1.321 176.143 177.300 0.274 0.000 1.235 274 P CA -0.261 62.957 63.100 0.197 0.000 0.772 274 P CB 1.547 33.324 31.700 0.127 0.000 0.871 275 L N 2.101 123.444 121.223 0.200 0.000 2.376 275 L HA 0.367 4.707 4.340 0.000 0.000 0.275 275 L C 0.030 176.963 176.870 0.105 0.000 0.987 275 L CA -0.526 54.419 54.840 0.176 0.000 0.828 275 L CB 1.893 44.065 42.059 0.188 0.000 1.249 275 L HN 0.423 nan 8.230 nan 0.000 0.409 276 S N 4.730 120.478 115.700 0.080 0.000 2.465 276 S HA 0.224 4.694 4.470 0.000 0.000 0.280 276 S C 1.468 176.120 174.600 0.086 0.000 1.232 276 S CA -0.222 58.029 58.200 0.086 0.000 1.066 276 S CB -0.033 63.222 63.200 0.092 0.000 0.929 276 S HN 0.613 nan 8.310 nan 0.000 0.494 277 I N 5.048 125.675 120.570 0.095 0.000 2.202 277 I HA -0.087 4.083 4.170 0.000 0.000 0.242 277 I C 1.993 178.162 176.117 0.087 0.000 1.091 277 I CA 1.228 62.574 61.300 0.077 0.000 1.368 277 I CB -0.402 37.643 38.000 0.075 0.000 1.058 277 I HN 0.779 nan 8.210 nan 0.000 0.410 278 F N 2.388 122.338 119.950 -0.001 0.000 2.095 278 F HA -0.299 4.228 4.527 0.001 0.000 0.298 278 F C 2.355 178.150 175.800 -0.009 0.000 1.104 278 F CA 1.906 59.903 58.000 -0.004 0.000 1.232 278 F CB -0.396 38.601 39.000 -0.004 0.000 0.987 278 F HN 0.076 nan 8.300 nan 0.000 0.475 279 N N 0.285 119.055 118.700 0.116 0.000 2.084 279 N HA -0.194 4.546 4.740 0.000 0.000 0.190 279 N C 1.940 177.394 175.510 -0.093 0.000 1.030 279 N CA 1.752 54.797 53.050 -0.008 0.000 0.849 279 N CB -0.520 38.010 38.487 0.071 0.000 1.012 279 N HN 0.302 nan 8.380 nan 0.000 0.423 280 M N 0.411 119.980 119.600 -0.053 0.000 2.080 280 M HA -0.105 4.375 4.480 0.000 0.000 0.260 280 M C 2.092 178.335 176.300 -0.094 0.000 1.068 280 M CA 1.020 56.285 55.300 -0.058 0.000 1.109 280 M CB -0.891 31.695 32.600 -0.023 0.000 1.342 280 M HN -0.058 nan 8.290 nan 0.000 0.405 281 V N -0.006 119.832 119.914 -0.127 0.000 2.255 281 V HA -0.210 3.910 4.120 0.000 0.000 0.243 281 V C 2.536 178.510 176.094 -0.201 0.000 1.038 281 V CA 1.077 63.291 62.300 -0.143 0.000 1.008 281 V CB -0.648 31.095 31.823 -0.133 0.000 0.645 281 V HN 0.343 nan 8.190 nan 0.000 0.449 282 L N 0.789 121.803 121.223 -0.348 0.000 2.127 282 L HA -0.124 4.216 4.340 0.000 0.000 0.211 282 L C 1.970 178.716 176.870 -0.206 0.000 1.089 282 L CA 1.800 56.430 54.840 -0.350 0.000 0.757 282 L CB -1.307 40.384 42.059 -0.612 0.000 0.899 282 L HN 0.492 nan 8.230 nan 0.000 0.434 283 N N -0.156 118.441 118.700 -0.171 0.000 2.353 283 N HA 0.021 4.761 4.740 0.000 0.000 0.185 283 N C 1.258 176.721 175.510 -0.079 0.000 1.098 283 N CA 0.854 53.841 53.050 -0.105 0.000 0.872 283 N CB 0.374 38.810 38.487 -0.085 0.000 0.970 283 N HN 0.334 nan 8.380 nan 0.000 0.467 284 G N 1.039 109.789 108.800 -0.084 0.000 2.305 284 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 284 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 284 G C -0.039 174.832 174.900 -0.048 0.000 1.036 284 G CA 0.230 45.294 45.100 -0.061 0.000 0.887 284 G HN 0.167 nan 8.290 nan 0.000 0.505 285 V N 0.055 119.938 119.914 -0.051 0.000 2.644 285 V HA 0.659 4.779 4.120 0.000 0.000 0.295 285 V C 0.853 176.927 176.094 -0.033 0.000 1.053 285 V CA 0.064 62.339 62.300 -0.042 0.000 0.987 285 V CB 1.822 33.615 31.823 -0.050 0.000 1.006 285 V HN 0.350 nan 8.190 nan 0.000 0.472 286 T N 3.553 118.091 114.554 -0.026 0.000 2.797 286 T HA 0.612 4.962 4.350 0.000 0.000 0.279 286 T C -0.603 174.089 174.700 -0.012 0.000 0.991 286 T CA -0.327 61.761 62.100 -0.020 0.000 0.979 286 T CB 1.527 70.383 68.868 -0.020 0.000 0.943 286 T HN 0.369 nan 8.240 nan 0.000 0.444 287 V N 3.961 123.874 119.914 -0.002 0.000 2.487 287 V HA 0.688 4.808 4.120 0.000 0.000 0.298 287 V C -0.091 176.002 176.094 -0.002 0.000 1.028 287 V CA -0.886 61.425 62.300 0.019 0.000 0.860 287 V CB 1.798 33.664 31.823 0.072 0.000 0.991 287 V HN 0.783 nan 8.190 nan 0.000 0.427 288 R N 2.680 123.173 120.500 -0.012 0.000 2.651 288 R HA 0.715 5.055 4.340 0.000 0.000 0.278 288 R C -0.346 175.923 176.300 -0.051 0.000 1.010 288 R CA -0.426 55.651 56.100 -0.037 0.000 0.896 288 R CB 2.216 32.496 30.300 -0.032 0.000 1.211 288 R HN 0.880 nan 8.270 nan 0.000 0.456 289 G N 0.684 109.440 108.800 -0.072 0.000 2.367 289 G HA2 0.465 4.425 3.960 0.000 0.000 0.314 289 G HA3 0.465 4.425 3.960 0.000 0.000 0.314 289 G C -1.209 173.653 174.900 -0.064 0.000 1.130 289 G CA -0.369 44.678 45.100 -0.089 0.000 0.864 289 G HN 0.401 nan 8.290 nan 0.000 0.486 290 S N 1.213 116.876 115.700 -0.062 0.000 2.603 290 S HA 0.610 5.080 4.470 0.000 0.000 0.274 290 S C -1.218 173.350 174.600 -0.054 0.000 1.168 290 S CA -0.629 57.552 58.200 -0.032 0.000 0.963 290 S CB 0.901 64.093 63.200 -0.013 0.000 1.078 290 S HN 0.668 nan 8.310 nan 0.000 0.477 291 I N 5.423 125.964 120.570 -0.048 0.000 2.865 291 I HA 0.663 4.833 4.170 0.000 0.000 0.302 291 I C 0.620 176.719 176.117 -0.030 0.000 1.140 291 I CA -0.264 60.992 61.300 -0.074 0.000 1.021 291 I CB 1.845 39.753 38.000 -0.153 0.000 1.233 291 I HN 0.936 nan 8.210 nan 0.000 0.427 292 V N 3.015 122.911 119.914 -0.030 0.000 0.691 292 V HA -0.123 3.997 4.120 0.000 0.000 0.092 292 V C -0.027 176.100 176.094 0.055 0.000 0.769 292 V CA 0.458 62.780 62.300 0.036 0.000 3.097 292 V CB -2.145 29.731 31.823 0.088 0.000 0.182 292 V HN 1.666 nan 8.190 nan 0.000 0.065 293 G N -1.708 107.146 108.800 0.089 0.000 2.451 293 G HA2 0.740 4.700 3.960 0.000 0.000 0.292 293 G HA3 0.740 4.700 3.960 0.000 0.000 0.292 293 G C -0.593 174.344 174.900 0.062 0.000 1.427 293 G CA 0.379 45.511 45.100 0.053 0.000 0.792 293 G HN 2.475 nan 8.290 nan 0.000 0.498 294 T N -1.679 112.868 114.554 -0.013 0.000 2.754 294 T HA 0.317 4.667 4.350 0.000 0.000 0.286 294 T C 1.540 176.252 174.700 0.020 0.000 0.997 294 T CA -0.051 62.041 62.100 -0.014 0.000 0.982 294 T CB 1.286 70.069 68.868 -0.140 0.000 1.027 294 T HN 0.581 nan 8.240 nan 0.000 0.529 295 R N -0.594 119.913 120.500 0.013 0.000 2.091 295 R HA -0.051 4.289 4.340 0.000 0.000 0.238 295 R C 2.256 178.555 176.300 -0.001 0.000 1.136 295 R CA 1.163 57.265 56.100 0.002 0.000 0.959 295 R CB -0.698 29.557 30.300 -0.076 0.000 0.856 295 R HN 0.490 nan 8.270 nan 0.000 0.437 296 L N 1.384 122.588 121.223 -0.030 0.000 2.027 296 L HA -0.156 4.184 4.340 0.000 0.000 0.206 296 L C 1.339 178.226 176.870 0.028 0.000 1.074 296 L CA 1.910 56.739 54.840 -0.019 0.000 0.745 296 L CB -0.551 41.476 42.059 -0.053 0.000 0.898 296 L HN 0.081 nan 8.230 nan 0.000 0.433 297 D N -0.495 119.921 120.400 0.027 0.000 2.133 297 D HA -0.245 4.395 4.640 0.000 0.000 0.195 297 D C 2.186 178.571 176.300 0.142 0.000 0.997 297 D CA 1.729 55.807 54.000 0.130 0.000 0.840 297 D CB -0.317 40.523 40.800 0.066 0.000 0.947 297 D HN 0.323 nan 8.370 nan 0.000 0.452 298 L N 0.837 122.112 121.223 0.087 0.000 2.017 298 L HA -0.192 4.148 4.340 0.000 0.000 0.208 298 L C 2.261 179.167 176.870 0.059 0.000 1.073 298 L CA 1.743 56.631 54.840 0.080 0.000 0.745 298 L CB -0.817 41.295 42.059 0.088 0.000 0.894 298 L HN -0.130 nan 8.230 nan 0.000 0.432 299 Q N 0.200 120.031 119.800 0.052 0.000 2.061 299 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 299 Q C 2.100 178.108 176.000 0.013 0.000 0.984 299 Q CA 2.296 58.122 55.803 0.039 0.000 0.846 299 Q CB -0.253 28.502 28.738 0.029 0.000 0.902 299 Q HN 0.676 nan 8.270 nan 0.000 0.421 300 E N -0.769 119.441 120.200 0.016 0.000 2.085 300 E HA -0.161 4.189 4.350 0.000 0.000 0.194 300 E C 2.081 178.637 176.600 -0.073 0.000 0.994 300 E CA 1.333 57.723 56.400 -0.017 0.000 0.801 300 E CB -0.091 29.681 29.700 0.121 0.000 0.743 300 E HN 0.280 nan 8.360 nan 0.000 0.453 301 S N 0.947 116.543 115.700 -0.174 0.000 2.368 301 S HA -0.126 4.344 4.470 0.000 0.000 0.225 301 S C 2.012 176.704 174.600 0.154 0.000 1.030 301 S CA 0.823 58.956 58.200 -0.111 0.000 0.999 301 S CB -0.179 62.967 63.200 -0.090 0.000 0.844 301 S HN 0.182 nan 8.310 nan 0.000 0.459 302 L N 1.248 122.520 121.223 0.082 0.000 2.141 302 L HA -0.130 4.210 4.340 0.000 0.000 0.209 302 L C 1.969 178.864 176.870 0.042 0.000 1.094 302 L CA 0.979 55.863 54.840 0.073 0.000 0.763 302 L CB -0.540 41.553 42.059 0.056 0.000 0.908 302 L HN 0.191 nan 8.230 nan 0.000 0.437 303 D N -0.323 120.074 120.400 -0.004 0.000 2.178 303 D HA -0.152 4.488 4.640 0.000 0.000 0.202 303 D C 2.071 178.294 176.300 -0.127 0.000 0.974 303 D CA 1.225 55.166 54.000 -0.098 0.000 0.841 303 D CB -0.131 40.556 40.800 -0.188 0.000 0.953 303 D HN 0.208 nan 8.370 nan 0.000 0.478 304 F N 1.435 121.345 119.950 -0.067 0.000 2.171 304 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 304 F C 2.492 178.223 175.800 -0.114 0.000 1.090 304 F CA 1.012 58.961 58.000 -0.084 0.000 1.293 304 F CB -0.343 38.612 39.000 -0.075 0.000 1.013 304 F HN -0.075 nan 8.300 nan 0.000 0.486 305 A N 0.005 122.876 122.820 0.086 0.000 1.873 305 A HA -0.070 4.250 4.320 0.000 0.000 0.215 305 A C 2.387 179.966 177.584 -0.009 0.000 1.186 305 A CA 1.623 53.665 52.037 0.009 0.000 0.616 305 A CB -1.304 17.708 19.000 0.021 0.000 0.823 305 A HN 0.299 nan 8.150 nan 0.000 0.442 306 A N -0.124 122.688 122.820 -0.015 0.000 1.940 306 A HA -0.159 4.161 4.320 0.000 0.000 0.219 306 A C 1.416 178.974 177.584 -0.043 0.000 1.176 306 A CA 1.798 53.815 52.037 -0.034 0.000 0.631 306 A CB -0.446 18.530 19.000 -0.040 0.000 0.814 306 A HN 0.432 nan 8.150 nan 0.000 0.446 307 D N -1.146 119.222 120.400 -0.054 0.000 2.319 307 D HA 0.285 4.925 4.640 0.000 0.000 0.230 307 D C 1.297 177.577 176.300 -0.033 0.000 1.094 307 D CA 0.934 54.900 54.000 -0.056 0.000 0.856 307 D CB -0.136 40.608 40.800 -0.093 0.000 0.915 307 D HN 0.575 nan 8.370 nan 0.000 0.517 308 G N 1.510 110.295 108.800 -0.025 0.000 2.153 308 G HA2 -0.385 3.575 3.960 0.000 0.000 0.252 308 G HA3 -0.385 3.575 3.960 0.000 0.000 0.252 308 G C 1.144 176.034 174.900 -0.017 0.000 0.994 308 G CA 0.486 45.573 45.100 -0.021 0.000 0.698 308 G HN 0.375 nan 8.290 nan 0.000 0.521 309 K N -1.047 119.353 120.400 0.000 0.000 2.314 309 K HA 0.330 4.650 4.320 0.000 0.000 0.198 309 K C 0.592 177.142 176.600 -0.082 0.000 1.045 309 K CA 0.937 57.233 56.287 0.014 0.000 0.988 309 K CB 0.792 33.378 32.500 0.144 0.000 0.783 309 K HN 0.329 nan 8.250 nan 0.000 0.484 310 V N 1.329 121.157 119.914 -0.143 0.000 2.638 310 V HA 0.482 4.602 4.120 0.000 0.000 0.306 310 V C -0.747 175.250 176.094 -0.161 0.000 1.052 310 V CA -1.021 61.108 62.300 -0.285 0.000 0.885 310 V CB 1.495 32.910 31.823 -0.681 0.000 0.999 310 V HN 0.090 nan 8.190 nan 0.000 0.424 311 K N 2.249 122.581 120.400 -0.115 0.000 2.541 311 K HA 0.912 5.232 4.320 0.000 0.000 0.250 311 K C -0.257 176.353 176.600 0.017 0.000 0.950 311 K CA -0.024 56.241 56.287 -0.036 0.000 0.805 311 K CB 1.748 34.244 32.500 -0.008 0.000 1.166 311 K HN 1.495 nan 8.250 nan 0.000 0.430 312 A N 1.705 124.557 122.820 0.054 0.000 2.440 312 A HA 0.568 4.888 4.320 0.000 0.000 0.251 312 A C 0.491 178.225 177.584 0.251 0.000 1.089 312 A CA 0.034 52.191 52.037 0.201 0.000 0.779 312 A CB -0.059 19.028 19.000 0.146 0.000 1.022 312 A HN 0.715 nan 8.150 nan 0.000 0.492 313 T N 2.983 117.768 114.554 0.385 0.000 2.761 313 T HA 0.469 4.819 4.350 0.000 0.000 0.296 313 T C 0.189 174.909 174.700 0.034 0.000 0.934 313 T CA 0.412 62.544 62.100 0.052 0.000 1.091 313 T CB -0.408 68.348 68.868 -0.187 0.000 0.896 313 T HN 0.602 nan 8.240 nan 0.000 0.515 314 I N 1.312 121.898 120.570 0.026 0.000 2.740 314 I HA 0.673 4.843 4.170 0.000 0.000 0.303 314 I C -0.532 175.584 176.117 -0.001 0.000 1.044 314 I CA -1.333 59.982 61.300 0.025 0.000 1.064 314 I CB 2.093 40.116 38.000 0.038 0.000 1.249 314 I HN 0.528 nan 8.210 nan 0.000 0.433 315 Q N 3.442 123.238 119.800 -0.007 0.000 2.331 315 Q HA 0.574 4.914 4.340 0.000 0.000 0.267 315 Q C -0.838 175.148 176.000 -0.023 0.000 1.006 315 Q CA -0.621 55.172 55.803 -0.017 0.000 0.818 315 Q CB 1.914 30.639 28.738 -0.022 0.000 1.276 315 Q HN 0.839 nan 8.270 nan 0.000 0.450 316 T N 0.382 114.920 114.554 -0.026 0.000 2.899 316 T HA 0.833 5.183 4.350 0.000 0.000 0.284 316 T C 0.385 175.052 174.700 -0.055 0.000 1.004 316 T CA 0.087 62.165 62.100 -0.037 0.000 1.043 316 T CB 1.486 70.338 68.868 -0.027 0.000 1.013 316 T HN 0.854 nan 8.240 nan 0.000 0.518 317 G N -0.528 108.227 108.800 -0.076 0.000 2.682 317 G HA2 0.721 4.681 3.960 0.000 0.000 0.303 317 G HA3 0.721 4.681 3.960 0.000 0.000 0.303 317 G C -1.390 173.441 174.900 -0.115 0.000 1.341 317 G CA -0.541 44.501 45.100 -0.097 0.000 0.784 317 G HN 0.918 nan 8.290 nan 0.000 0.497 318 K N -0.758 119.563 120.400 -0.131 0.000 2.328 318 K HA 0.746 5.066 4.320 0.000 0.000 0.246 318 K C 0.951 177.436 176.600 -0.190 0.000 0.955 318 K CA -0.246 55.958 56.287 -0.138 0.000 0.817 318 K CB 1.444 33.882 32.500 -0.104 0.000 1.208 318 K HN 0.936 nan 8.250 nan 0.000 0.432 319 L N 0.665 121.771 121.223 -0.196 0.000 2.089 319 L HA -0.180 4.160 4.340 0.000 0.000 0.213 319 L C 1.955 178.696 176.870 -0.215 0.000 1.079 319 L CA 2.421 57.118 54.840 -0.240 0.000 0.758 319 L CB -0.170 41.782 42.059 -0.179 0.000 0.891 319 L HN 0.912 nan 8.230 nan 0.000 0.433 320 E N -0.697 119.410 120.200 -0.154 0.000 2.274 320 E HA -0.140 4.210 4.350 0.000 0.000 0.194 320 E C 1.524 178.042 176.600 -0.137 0.000 0.996 320 E CA 0.971 57.295 56.400 -0.126 0.000 0.840 320 E CB -0.274 29.372 29.700 -0.090 0.000 0.772 320 E HN 0.513 nan 8.360 nan 0.000 0.491 321 D N 0.141 120.447 120.400 -0.158 0.000 2.363 321 D HA -0.060 4.580 4.640 0.000 0.000 0.220 321 D C 1.602 177.771 176.300 -0.218 0.000 0.994 321 D CA 0.120 54.026 54.000 -0.157 0.000 0.890 321 D CB -0.018 40.695 40.800 -0.145 0.000 0.906 321 D HN 0.145 nan 8.370 nan 0.000 0.530 322 I N 1.740 122.129 120.570 -0.301 0.000 2.194 322 I HA -0.307 3.863 4.170 0.000 0.000 0.246 322 I C 1.570 177.413 176.117 -0.457 0.000 1.093 322 I CA 1.448 62.459 61.300 -0.481 0.000 1.355 322 I CB -0.200 37.465 38.000 -0.559 0.000 1.046 322 I HN -0.085 nan 8.210 nan 0.000 0.413 323 N N 0.829 119.386 118.700 -0.239 0.000 2.188 323 N HA -0.098 4.642 4.740 0.000 0.000 0.184 323 N C 1.870 177.363 175.510 -0.029 0.000 1.018 323 N CA 1.532 54.532 53.050 -0.084 0.000 0.858 323 N CB -0.462 38.009 38.487 -0.025 0.000 0.989 323 N HN 0.533 nan 8.380 nan 0.000 0.426 324 A N 1.274 124.054 122.820 -0.066 0.000 1.930 324 A HA -0.016 4.304 4.320 0.000 0.000 0.217 324 A C 2.326 179.891 177.584 -0.032 0.000 1.175 324 A CA 0.668 52.683 52.037 -0.037 0.000 0.627 324 A CB -0.558 18.413 19.000 -0.049 0.000 0.815 324 A HN 0.171 nan 8.150 nan 0.000 0.443 325 I N -1.397 119.115 120.570 -0.097 0.000 2.208 325 I HA -0.253 3.917 4.170 0.000 0.000 0.245 325 I C 2.200 178.352 176.117 0.058 0.000 1.097 325 I CA 1.246 62.495 61.300 -0.085 0.000 1.363 325 I CB -0.344 37.529 38.000 -0.211 0.000 1.051 325 I HN 0.256 nan 8.210 nan 0.000 0.413 326 F N 1.107 121.028 119.950 -0.049 0.000 2.186 326 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 326 F C 2.368 178.148 175.800 -0.032 0.000 1.090 326 F CA 0.988 58.963 58.000 -0.042 0.000 1.307 326 F CB -1.048 37.939 39.000 -0.021 0.000 1.019 326 F HN 0.147 nan 8.300 nan 0.000 0.489 327 D N 0.348 120.849 120.400 0.170 0.000 2.092 327 D HA -0.181 4.459 4.640 0.000 0.000 0.193 327 D C 1.822 178.161 176.300 0.065 0.000 0.994 327 D CA 1.593 55.646 54.000 0.088 0.000 0.828 327 D CB -0.530 40.303 40.800 0.057 0.000 0.963 327 D HN 0.183 nan 8.370 nan 0.000 0.450 328 D N 0.171 120.603 120.400 0.053 0.000 2.149 328 D HA -0.177 4.463 4.640 0.000 0.000 0.194 328 D C 2.114 178.444 176.300 0.050 0.000 1.001 328 D CA 0.747 54.770 54.000 0.038 0.000 0.849 328 D CB -0.296 40.516 40.800 0.020 0.000 0.939 328 D HN 0.240 nan 8.370 nan 0.000 0.449 329 M N -0.091 119.547 119.600 0.062 0.000 2.132 329 M HA -0.090 4.390 4.480 0.000 0.000 0.263 329 M C 1.628 177.969 176.300 0.069 0.000 1.065 329 M CA 1.216 56.545 55.300 0.049 0.000 1.122 329 M CB 0.130 32.736 32.600 0.009 0.000 1.365 329 M HN -0.052 nan 8.290 nan 0.000 0.411 337 R N 0.934 121.480 120.500 0.077 0.000 2.349 337 R HA 0.524 4.864 4.340 0.000 0.000 0.299 337 R C -0.245 176.083 176.300 0.046 0.000 1.027 337 R CA -0.600 55.557 56.100 0.096 0.000 0.958 337 R CB 1.157 31.543 30.300 0.142 0.000 1.047 337 R HN 0.377 nan 8.270 nan 0.000 0.468 338 I N 3.439 124.025 120.570 0.027 0.000 2.395 338 I HA 0.201 4.371 4.170 0.000 0.000 0.289 338 I C 0.157 176.265 176.117 -0.015 0.000 1.023 338 I CA -0.513 60.780 61.300 -0.011 0.000 1.350 338 I CB 1.220 39.197 38.000 -0.039 0.000 1.409 338 I HN 0.103 nan 8.210 nan 0.000 0.507 339 V N 7.159 127.054 119.914 -0.030 0.000 2.482 339 V HA 0.347 4.467 4.120 0.000 0.000 0.295 339 V C 0.158 176.205 176.094 -0.078 0.000 1.026 339 V CA -0.642 61.636 62.300 -0.037 0.000 0.856 339 V CB 1.830 33.653 31.823 0.000 0.000 1.001 339 V HN 0.643 nan 8.190 nan 0.000 0.424 340 M N 4.055 123.576 119.600 -0.132 0.000 2.184 340 M HA 0.277 4.757 4.480 0.000 0.000 0.351 340 M C -0.226 176.003 176.300 -0.118 0.000 1.395 340 M CA 0.070 55.271 55.300 -0.164 0.000 1.117 340 M CB 0.415 32.852 32.600 -0.272 0.000 1.708 340 M HN 0.560 nan 8.290 nan 0.000 0.468 341 D N 3.824 124.167 120.400 -0.095 0.000 2.347 341 D HA 0.191 4.831 4.640 0.000 0.000 0.235 341 D C 0.017 176.264 176.300 -0.089 0.000 1.149 341 D CA -0.315 53.641 54.000 -0.073 0.000 0.850 341 D CB 1.030 41.804 40.800 -0.043 0.000 1.061 341 D HN 0.443 nan 8.370 nan 0.000 0.487 342 L N 3.316 124.475 121.223 -0.106 0.000 2.591 342 L HA 0.051 4.391 4.340 0.000 0.000 0.228 342 L C 2.317 179.133 176.870 -0.090 0.000 1.133 342 L CA 0.706 55.478 54.840 -0.112 0.000 0.880 342 L CB -0.255 41.719 42.059 -0.142 0.000 1.033 342 L HN 0.544 nan 8.230 nan 0.000 0.450 343 T N -5.192 109.322 114.554 -0.067 0.000 3.044 343 T HA 0.242 4.592 4.350 0.000 0.000 0.255 343 T C 0.930 175.614 174.700 -0.026 0.000 1.073 343 T CA 0.835 62.913 62.100 -0.037 0.000 1.125 343 T CB -0.107 68.756 68.868 -0.008 0.000 0.908 343 T HN 0.264 nan 8.240 nan 0.000 0.480 344 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 344 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 344 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 344 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481