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 2zhx_1_M DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.595 177.584 0.018 0.000 1.274 3 A CA 0.000 52.050 52.037 0.021 0.000 0.836 3 A CB 0.000 19.012 19.000 0.020 0.000 0.831 4 R N -0.191 120.316 120.500 0.013 0.000 2.087 4 R HA 0.489 4.829 4.340 0.001 0.000 0.213 4 R C -1.297 175.008 176.300 0.009 0.000 1.137 4 R CA 1.679 57.784 56.100 0.009 0.000 1.022 4 R CB -1.955 28.348 30.300 0.005 0.000 0.920 4 R HN 0.834 nan 8.270 nan 0.000 0.451 5 P HA 0.243 nan 4.420 nan 0.000 0.276 5 P C 0.521 177.827 177.300 0.009 0.000 1.230 5 P CA -0.354 62.749 63.100 0.006 0.000 0.776 5 P CB 1.313 33.017 31.700 0.006 0.000 0.888 6 L N 2.278 123.503 121.223 0.004 0.000 1.990 6 L HA -0.258 4.083 4.340 0.001 0.000 0.213 6 L C 2.535 179.413 176.870 0.012 0.000 1.072 6 L CA 2.549 57.390 54.840 0.003 0.000 0.755 6 L CB -0.787 41.264 42.059 -0.012 0.000 0.889 6 L HN 0.520 nan 8.230 nan 0.000 0.432 7 S N -1.475 114.231 115.700 0.011 0.000 2.462 7 S HA -0.271 4.199 4.470 0.001 0.000 0.243 7 S C 1.670 176.285 174.600 0.025 0.000 1.003 7 S CA 1.634 59.845 58.200 0.019 0.000 0.970 7 S CB -0.357 62.850 63.200 0.012 0.000 0.762 7 S HN 0.543 nan 8.310 nan 0.000 0.510 8 E N 0.311 120.524 120.200 0.022 0.000 2.250 8 E HA 0.190 4.541 4.350 0.001 0.000 0.192 8 E C 1.742 178.358 176.600 0.028 0.000 0.986 8 E CA 0.282 56.696 56.400 0.023 0.000 0.849 8 E CB 0.011 29.723 29.700 0.019 0.000 0.797 8 E HN 0.565 nan 8.360 nan 0.000 0.482 9 L N 0.340 121.583 121.223 0.033 0.000 2.416 9 L HA 0.124 4.465 4.340 0.001 0.000 0.216 9 L C 0.678 177.578 176.870 0.050 0.000 1.098 9 L CA -0.086 54.780 54.840 0.042 0.000 0.840 9 L CB 0.991 43.080 42.059 0.049 0.000 0.981 9 L HN 0.029 nan 8.230 nan 0.000 0.462 10 V N -4.178 115.770 119.914 0.057 0.000 3.158 10 V HA 0.309 4.429 4.120 0.001 0.000 0.311 10 V C 0.727 176.901 176.094 0.134 0.000 1.181 10 V CA -0.650 61.705 62.300 0.091 0.000 1.054 10 V CB 1.628 33.500 31.823 0.082 0.000 1.085 10 V HN 0.251 nan 8.190 nan 0.000 0.446 11 E N 1.444 121.785 120.200 0.235 0.000 2.510 11 E HA -0.058 4.293 4.350 0.001 0.000 0.202 11 E C 0.732 177.444 176.600 0.187 0.000 1.072 11 E CA 1.001 57.545 56.400 0.239 0.000 0.883 11 E CB -0.317 29.613 29.700 0.384 0.000 0.818 11 E HN 1.119 nan 8.360 nan 0.000 0.548 12 R N -2.848 117.751 120.500 0.164 0.000 1.375 12 R HA -0.179 4.161 4.340 0.001 0.000 0.445 12 R C 0.837 177.179 176.300 0.069 0.000 1.333 12 R CA 0.629 56.782 56.100 0.088 0.000 1.298 12 R CB -1.623 28.711 30.300 0.056 0.000 3.461 12 R HN 0.699 nan 8.270 nan 0.000 0.516 13 G N 1.470 110.242 108.800 -0.047 0.000 2.562 13 G HA2 -0.391 3.570 3.960 0.001 0.000 0.241 13 G HA3 -0.391 3.570 3.960 0.001 0.000 0.241 13 G C 0.785 175.377 174.900 -0.513 0.000 1.120 13 G CA 0.912 45.894 45.100 -0.197 0.000 0.673 13 G HN 0.742 nan 8.290 nan 0.000 0.519 14 W N 1.257 122.430 121.300 -0.212 0.000 2.476 14 W HA 0.397 5.057 4.660 0.000 0.000 0.281 14 W C 2.920 179.277 176.519 -0.270 0.000 1.230 14 W CA 1.392 58.591 57.345 -0.244 0.000 1.287 14 W CB -0.063 29.414 29.460 0.029 0.000 1.108 14 W HN 0.522 nan 8.180 nan 0.000 0.567 15 A N 0.601 123.451 122.820 0.050 0.000 1.828 15 A HA -0.134 4.187 4.320 0.001 0.000 0.215 15 A C 2.048 179.579 177.584 -0.088 0.000 1.203 15 A CA 2.480 54.509 52.037 -0.014 0.000 0.614 15 A CB -1.514 17.488 19.000 0.002 0.000 0.844 15 A HN 0.180 nan 8.150 nan 0.000 0.445 16 A N -0.179 122.563 122.820 -0.129 0.000 1.884 16 A HA -0.035 4.286 4.320 0.001 0.000 0.219 16 A C 2.566 180.028 177.584 -0.203 0.000 1.197 16 A CA 3.121 55.066 52.037 -0.153 0.000 0.637 16 A CB -1.333 17.571 19.000 -0.161 0.000 0.827 16 A HN 1.284 nan 8.150 nan 0.000 0.450 17 A N -0.725 121.871 122.820 -0.373 0.000 1.865 17 A HA -0.059 4.261 4.320 0.001 0.000 0.217 17 A C 2.098 179.587 177.584 -0.159 0.000 1.191 17 A CA 1.646 53.452 52.037 -0.385 0.000 0.623 17 A CB -0.668 17.790 19.000 -0.903 0.000 0.826 17 A HN 0.498 nan 8.150 nan 0.000 0.444 18 L N -0.462 120.695 121.223 -0.109 0.000 2.551 18 L HA -0.030 4.311 4.340 0.001 0.000 0.228 18 L C 2.846 179.677 176.870 -0.064 0.000 1.153 18 L CA 0.772 55.567 54.840 -0.075 0.000 0.851 18 L CB -0.826 41.146 42.059 -0.146 0.000 0.959 18 L HN 0.657 nan 8.230 nan 0.000 0.451 19 E N 1.354 121.513 120.200 -0.069 0.000 2.095 19 E HA -0.293 4.057 4.350 0.001 0.000 0.212 19 E C 0.079 176.658 176.600 -0.035 0.000 1.044 19 E CA 2.224 58.594 56.400 -0.051 0.000 0.857 19 E CB -2.648 27.021 29.700 -0.052 0.000 0.764 19 E HN 0.400 nan 8.360 nan 0.000 0.462 20 P HA -0.099 nan 4.420 nan 0.000 0.220 20 P C 1.256 178.546 177.300 -0.016 0.000 1.144 20 P CA 1.896 64.984 63.100 -0.020 0.000 0.800 20 P CB -0.049 31.643 31.700 -0.013 0.000 0.772 21 V N -5.700 114.204 119.914 -0.016 0.000 3.319 21 V HA 0.513 4.634 4.120 0.001 0.000 0.317 21 V C 1.745 177.831 176.094 -0.013 0.000 1.411 21 V CA 0.418 62.712 62.300 -0.010 0.000 1.112 21 V CB -0.765 31.063 31.823 0.009 0.000 1.031 21 V HN -0.051 nan 8.190 nan 0.000 0.448 22 A N 0.612 123.420 122.820 -0.019 0.000 1.940 22 A HA -0.207 4.113 4.320 0.001 0.000 0.219 22 A C 1.911 179.489 177.584 -0.010 0.000 1.176 22 A CA 2.317 54.344 52.037 -0.017 0.000 0.631 22 A CB -0.559 18.430 19.000 -0.019 0.000 0.814 22 A HN 0.559 nan 8.150 nan 0.000 0.446 23 D N -1.271 119.121 120.400 -0.013 0.000 2.224 23 D HA -0.085 4.556 4.640 0.001 0.000 0.205 23 D C 2.067 178.366 176.300 -0.002 0.000 0.965 23 D CA 0.771 54.765 54.000 -0.010 0.000 0.852 23 D CB -0.092 40.696 40.800 -0.020 0.000 0.947 23 D HN 0.343 nan 8.370 nan 0.000 0.494 24 Q N 0.649 120.442 119.800 -0.013 0.000 2.096 24 Q HA -0.055 4.285 4.340 0.001 0.000 0.197 24 Q C 2.254 178.244 176.000 -0.017 0.000 0.964 24 Q CA 0.353 56.146 55.803 -0.015 0.000 0.838 24 Q CB -0.387 28.335 28.738 -0.026 0.000 0.906 24 Q HN 0.200 nan 8.270 nan 0.000 0.444 25 V N 0.847 120.751 119.914 -0.017 0.000 2.295 25 V HA -0.217 3.903 4.120 0.001 0.000 0.246 25 V C 2.119 178.180 176.094 -0.055 0.000 1.049 25 V CA 2.215 64.496 62.300 -0.032 0.000 1.024 25 V CB -0.778 31.069 31.823 0.040 0.000 0.648 25 V HN 0.342 nan 8.190 nan 0.000 0.447 26 A N -0.558 122.252 122.820 -0.017 0.000 1.940 26 A HA -0.329 3.991 4.320 0.001 0.000 0.219 26 A C 2.085 179.653 177.584 -0.027 0.000 1.176 26 A CA 2.426 54.454 52.037 -0.015 0.000 0.631 26 A CB -1.180 17.821 19.000 0.001 0.000 0.814 26 A HN 0.951 nan 8.150 nan 0.000 0.446 27 H N -0.547 118.464 119.070 -0.098 0.000 2.319 27 H HA -0.167 4.390 4.556 0.001 0.000 0.297 27 H C 1.936 177.183 175.328 -0.136 0.000 1.097 27 H CA 2.450 58.432 56.048 -0.110 0.000 1.285 27 H CB -0.205 29.478 29.762 -0.132 0.000 1.368 27 H HN 0.316 nan 8.280 nan 0.000 0.495 28 M N 0.110 119.493 119.600 -0.362 0.000 2.117 28 M HA -0.069 4.411 4.480 0.001 0.000 0.262 28 M C 2.698 178.812 176.300 -0.309 0.000 1.065 28 M CA 1.391 56.385 55.300 -0.509 0.000 1.114 28 M CB -1.630 30.451 32.600 -0.864 0.000 1.361 28 M HN 0.556 nan 8.290 nan 0.000 0.408 29 G N 0.184 108.865 108.800 -0.198 0.000 2.574 29 G HA2 -0.361 3.599 3.960 0.001 0.000 0.220 29 G HA3 -0.361 3.599 3.960 0.001 0.000 0.220 29 G C 1.579 176.409 174.900 -0.116 0.000 1.173 29 G CA 2.573 47.609 45.100 -0.107 0.000 0.772 29 G HN 0.578 nan 8.290 nan 0.000 0.585 30 Q N 0.080 119.799 119.800 -0.136 0.000 2.045 30 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 30 Q C 2.382 178.304 176.000 -0.130 0.000 0.991 30 Q CA 1.903 57.635 55.803 -0.118 0.000 0.851 30 Q CB -0.922 27.746 28.738 -0.116 0.000 0.911 30 Q HN 0.735 nan 8.270 nan 0.000 0.418 31 F N 0.405 120.136 119.950 -0.364 0.000 2.102 31 F HA -0.103 4.424 4.527 0.001 0.000 0.298 31 F C 2.125 177.794 175.800 -0.220 0.000 1.105 31 F CA 1.680 59.477 58.000 -0.338 0.000 1.239 31 F CB -0.063 38.644 39.000 -0.488 0.000 0.991 31 F HN 0.260 nan 8.300 nan 0.000 0.474 32 L N 0.431 121.357 121.223 -0.494 0.000 2.012 32 L HA -0.251 4.089 4.340 0.001 0.000 0.210 32 L C 2.706 179.436 176.870 -0.234 0.000 1.073 32 L CA 1.692 56.227 54.840 -0.509 0.000 0.748 32 L CB -0.713 41.084 42.059 -0.437 0.000 0.891 32 L HN 0.096 nan 8.230 nan 0.000 0.431 33 R N -0.198 120.223 120.500 -0.133 0.000 2.096 33 R HA -0.132 4.209 4.340 0.001 0.000 0.235 33 R C 2.315 178.564 176.300 -0.086 0.000 1.127 33 R CA 1.246 57.314 56.100 -0.054 0.000 0.968 33 R CB -0.520 29.760 30.300 -0.033 0.000 0.861 33 R HN 0.366 nan 8.270 nan 0.000 0.440 34 A N 1.039 123.774 122.820 -0.141 0.000 2.070 34 A HA -0.146 4.175 4.320 0.001 0.000 0.220 34 A C 1.827 179.320 177.584 -0.152 0.000 1.159 34 A CA 1.145 53.114 52.037 -0.114 0.000 0.656 34 A CB -0.103 18.859 19.000 -0.063 0.000 0.800 34 A HN 0.166 nan 8.150 nan 0.000 0.453 35 E N -0.079 119.961 120.200 -0.267 0.000 2.030 35 E HA -0.025 4.325 4.350 0.001 0.000 0.189 35 E C 2.028 178.590 176.600 -0.064 0.000 0.974 35 E CA 0.773 57.046 56.400 -0.212 0.000 0.807 35 E CB -0.387 29.105 29.700 -0.346 0.000 0.771 35 E HN 0.663 nan 8.360 nan 0.000 0.451 36 I N 1.635 122.194 120.570 -0.019 0.000 2.113 36 I HA -0.321 3.849 4.170 0.001 0.000 0.242 36 I C 2.503 178.607 176.117 -0.022 0.000 1.064 36 I CA 1.521 62.814 61.300 -0.013 0.000 1.320 36 I CB -0.424 37.574 38.000 -0.003 0.000 1.028 36 I HN 0.017 nan 8.210 nan 0.000 0.406 37 A N 0.513 123.318 122.820 -0.024 0.000 2.024 37 A HA -0.103 4.217 4.320 0.001 0.000 0.220 37 A C 2.374 179.949 177.584 -0.016 0.000 1.164 37 A CA 1.706 53.732 52.037 -0.019 0.000 0.643 37 A CB -0.719 18.270 19.000 -0.019 0.000 0.806 37 A HN 0.478 nan 8.150 nan 0.000 0.451 38 A N -2.064 120.745 122.820 -0.019 0.000 2.235 38 A HA 0.393 4.713 4.320 0.001 0.000 0.208 38 A C 1.848 179.431 177.584 -0.003 0.000 1.172 38 A CA 1.295 53.327 52.037 -0.008 0.000 0.786 38 A CB -0.779 18.218 19.000 -0.005 0.000 0.804 38 A HN 1.823 nan 8.150 nan 0.000 0.479 39 G N -0.568 108.228 108.800 -0.008 0.000 2.195 39 G HA2 -0.234 3.727 3.960 0.001 0.000 0.224 39 G HA3 -0.234 3.727 3.960 0.001 0.000 0.224 39 G C 0.250 175.147 174.900 -0.005 0.000 0.990 39 G CA 0.069 45.165 45.100 -0.007 0.000 0.639 39 G HN 1.055 nan 8.290 nan 0.000 0.514 40 R N 0.280 120.781 120.500 0.001 0.000 2.514 40 R HA 0.759 5.099 4.340 0.001 0.000 0.301 40 R C 0.320 176.625 176.300 0.010 0.000 0.962 40 R CA -0.987 55.120 56.100 0.012 0.000 0.882 40 R CB 1.349 31.672 30.300 0.039 0.000 1.143 40 R HN 0.459 nan 8.270 nan 0.000 0.452 41 R N 1.724 122.219 120.500 -0.009 0.000 2.674 41 R HA 0.369 4.710 4.340 0.001 0.000 0.266 41 R C -0.847 175.461 176.300 0.013 0.000 1.016 41 R CA -0.928 55.133 56.100 -0.065 0.000 1.062 41 R CB 0.610 30.824 30.300 -0.142 0.000 1.142 41 R HN 0.726 nan 8.270 nan 0.000 0.517 42 Y N -0.869 119.448 120.300 0.028 0.000 2.457 42 Y HA 0.424 4.975 4.550 0.001 0.000 0.333 42 Y C 0.426 176.336 175.900 0.015 0.000 1.119 42 Y CA -1.379 56.750 58.100 0.048 0.000 1.143 42 Y CB 0.867 39.422 38.460 0.159 0.000 1.230 42 Y HN 0.448 nan 8.280 nan 0.000 0.469 43 L N 2.468 123.785 121.223 0.158 0.000 2.200 43 L HA 0.282 4.622 4.340 0.001 0.000 0.200 43 L C -0.928 176.011 176.870 0.115 0.000 1.072 43 L CA 0.501 55.379 54.840 0.063 0.000 0.787 43 L CB -1.470 40.605 42.059 0.026 0.000 0.957 43 L HN 0.591 nan 8.230 nan 0.000 0.459 44 P HA -0.137 nan 4.420 nan 0.000 0.220 44 P C -0.403 176.977 177.300 0.134 0.000 1.142 44 P CA 1.471 64.644 63.100 0.122 0.000 0.801 44 P CB -0.234 31.519 31.700 0.088 0.000 0.764 45 A N -2.740 120.188 122.820 0.180 0.000 2.432 45 A HA 0.111 4.431 4.320 0.001 0.000 0.685 45 A C 1.428 179.125 177.584 0.188 0.000 0.141 45 A CA -0.088 52.014 52.037 0.109 0.000 0.039 45 A CB -1.919 17.112 19.000 0.052 0.000 3.967 45 A HN 0.334 nan 8.150 nan 0.000 0.547 46 G N 2.211 111.130 108.800 0.199 0.000 2.833 46 G HA2 -0.268 3.692 3.960 0.001 0.000 0.226 46 G HA3 -0.268 3.692 3.960 0.001 0.000 0.226 46 G C 1.817 176.815 174.900 0.164 0.000 1.228 46 G CA 1.922 47.175 45.100 0.254 0.000 0.779 46 G HN 2.200 nan 8.290 nan 0.000 0.651 47 S N 0.895 116.653 115.700 0.097 0.000 2.469 47 S HA -0.075 4.395 4.470 0.001 0.000 0.238 47 S C 1.915 176.544 174.600 0.048 0.000 0.998 47 S CA 1.219 59.456 58.200 0.063 0.000 0.957 47 S CB -0.146 63.078 63.200 0.040 0.000 0.764 47 S HN 0.436 nan 8.310 nan 0.000 0.514 48 N N 0.924 119.658 118.700 0.056 0.000 2.392 48 N HA 0.169 4.909 4.740 0.001 0.000 0.177 48 N C 1.595 177.104 175.510 -0.002 0.000 1.066 48 N CA 0.225 53.291 53.050 0.027 0.000 0.895 48 N CB -0.402 38.105 38.487 0.034 0.000 0.988 48 N HN 0.184 nan 8.380 nan 0.000 0.457 49 V N 1.760 121.692 119.914 0.030 0.000 2.226 49 V HA -0.245 3.875 4.120 0.001 0.000 0.254 49 V C 1.642 177.667 176.094 -0.115 0.000 1.065 49 V CA 1.650 63.931 62.300 -0.032 0.000 1.039 49 V CB -0.514 31.343 31.823 0.056 0.000 0.653 49 V HN 0.292 nan 8.190 nan 0.000 0.450 50 L N -0.012 121.198 121.223 -0.022 0.000 2.783 50 L HA 0.214 4.554 4.340 0.001 0.000 0.236 50 L C 2.116 178.922 176.870 -0.107 0.000 1.225 50 L CA 0.097 54.936 54.840 -0.002 0.000 1.026 50 L CB -0.581 41.621 42.059 0.238 0.000 1.314 50 L HN 0.248 nan 8.230 nan 0.000 0.489 51 R N 1.584 122.006 120.500 -0.129 0.000 2.096 51 R HA -0.188 4.152 4.340 0.001 0.000 0.235 51 R C 2.282 178.510 176.300 -0.121 0.000 1.127 51 R CA 1.456 57.499 56.100 -0.096 0.000 0.968 51 R CB -0.052 30.232 30.300 -0.028 0.000 0.861 51 R HN 0.439 nan 8.270 nan 0.000 0.440 52 A N 0.504 123.149 122.820 -0.291 0.000 1.971 52 A HA -0.193 4.127 4.320 0.001 0.000 0.222 52 A C 1.633 178.929 177.584 -0.480 0.000 1.182 52 A CA 1.526 53.320 52.037 -0.404 0.000 0.649 52 A CB -0.726 17.800 19.000 -0.789 0.000 0.818 52 A HN 0.473 nan 8.150 nan 0.000 0.458 53 F N -0.685 119.025 119.950 -0.401 0.000 2.692 53 F HA 0.088 4.615 4.527 0.001 0.000 0.303 53 F C 1.834 177.399 175.800 -0.392 0.000 1.114 53 F CA 0.506 57.987 58.000 -0.864 0.000 1.361 53 F CB 0.160 38.642 39.000 -0.863 0.000 1.063 53 F HN 0.054 nan 8.300 nan 0.000 0.550 54 T N -0.650 113.849 114.554 -0.091 0.000 3.057 54 T HA 0.076 4.427 4.350 0.001 0.000 0.254 54 T C 0.353 174.976 174.700 -0.130 0.000 1.094 54 T CA 0.374 62.391 62.100 -0.139 0.000 1.088 54 T CB -0.185 68.495 68.868 -0.314 0.000 0.934 54 T HN -0.084 nan 8.240 nan 0.000 0.497 55 F N 1.867 121.939 119.950 0.203 0.000 2.384 55 F HA 0.355 4.883 4.527 0.002 0.000 0.338 55 F C -2.198 173.872 175.800 0.449 0.000 1.103 55 F CA -3.016 55.140 58.000 0.260 0.000 1.157 55 F CB 0.231 39.346 39.000 0.191 0.000 1.167 55 F HN -0.227 nan 8.300 nan 0.000 0.529 56 P HA -0.169 nan 4.420 nan 0.000 0.253 56 P C 0.626 178.100 177.300 0.290 0.000 1.159 56 P CA 0.613 63.917 63.100 0.340 0.000 0.779 56 P CB -0.082 31.743 31.700 0.208 0.000 0.745 57 F N 5.431 125.325 119.950 -0.093 0.000 2.120 57 F HA -0.260 4.268 4.527 0.002 0.000 0.300 57 F C 1.702 177.314 175.800 -0.312 0.000 1.095 57 F CA 2.095 59.694 58.000 -0.669 0.000 1.249 57 F CB -0.122 38.164 39.000 -1.190 0.000 0.995 57 F HN 0.321 nan 8.300 nan 0.000 0.480 58 D N -1.180 119.150 120.400 -0.116 0.000 2.347 58 D HA -0.175 4.466 4.640 0.001 0.000 0.215 58 D C 1.294 177.505 176.300 -0.148 0.000 0.976 58 D CA 0.714 54.618 54.000 -0.160 0.000 0.884 58 D CB -1.106 39.697 40.800 0.004 0.000 0.915 58 D HN 0.517 nan 8.370 nan 0.000 0.526 59 N N 0.471 119.120 118.700 -0.085 0.000 2.280 59 N HA 0.038 4.779 4.740 0.001 0.000 0.192 59 N C -0.206 175.256 175.510 -0.080 0.000 1.109 59 N CA -0.184 52.834 53.050 -0.054 0.000 0.855 59 N CB 0.794 39.290 38.487 0.016 0.000 0.974 59 N HN -0.111 nan 8.380 nan 0.000 0.482 60 V N 1.155 120.986 119.914 -0.138 0.000 2.715 60 V HA 0.127 4.247 4.120 0.001 0.000 0.299 60 V C 1.056 177.066 176.094 -0.139 0.000 1.054 60 V CA 0.393 62.625 62.300 -0.113 0.000 1.077 60 V CB 1.523 33.274 31.823 -0.120 0.000 0.972 60 V HN 0.279 nan 8.190 nan 0.000 0.484 61 R N 2.157 122.593 120.500 -0.107 0.000 2.635 61 R HA 0.364 4.705 4.340 0.001 0.000 0.241 61 R C -0.923 175.333 176.300 -0.073 0.000 0.941 61 R CA 0.066 56.105 56.100 -0.101 0.000 1.014 61 R CB 1.388 31.622 30.300 -0.108 0.000 1.517 61 R HN 0.521 nan 8.270 nan 0.000 0.594 62 V N 2.096 121.973 119.914 -0.062 0.000 2.623 62 V HA 0.320 4.440 4.120 0.001 0.000 0.304 62 V C -1.422 174.671 176.094 -0.001 0.000 1.054 62 V CA -0.921 61.365 62.300 -0.023 0.000 0.882 62 V CB 2.156 33.981 31.823 0.003 0.000 1.002 62 V HN -0.006 nan 8.190 nan 0.000 0.424 63 L N 6.902 128.122 121.223 -0.006 0.000 2.280 63 L HA 0.667 5.007 4.340 0.001 0.000 0.287 63 L C -0.614 176.221 176.870 -0.058 0.000 1.023 63 L CA 0.217 55.059 54.840 0.002 0.000 0.819 63 L CB 0.988 43.059 42.059 0.019 0.000 1.212 63 L HN 0.575 nan 8.230 nan 0.000 0.420 64 I N 6.562 127.108 120.570 -0.041 0.000 2.371 64 I HA 0.272 4.442 4.170 0.001 0.000 0.282 64 I C -0.329 175.786 176.117 -0.004 0.000 1.031 64 I CA -0.774 60.433 61.300 -0.154 0.000 1.180 64 I CB 1.592 39.491 38.000 -0.168 0.000 1.336 64 I HN 0.452 nan 8.210 nan 0.000 0.467 65 V N 6.555 126.448 119.914 -0.035 0.000 2.385 65 V HA 0.771 4.891 4.120 0.001 0.000 0.269 65 V C 0.452 176.627 176.094 0.135 0.000 1.043 65 V CA 0.140 62.464 62.300 0.041 0.000 0.906 65 V CB 0.691 32.523 31.823 0.014 0.000 0.995 65 V HN 0.742 nan 8.190 nan 0.000 0.467 66 G N 4.545 113.358 108.800 0.021 0.000 2.613 66 G HA2 0.480 4.440 3.960 0.001 0.000 0.303 66 G HA3 0.480 4.440 3.960 0.001 0.000 0.303 66 G C -0.295 174.493 174.900 -0.187 0.000 1.312 66 G CA -0.446 44.506 45.100 -0.246 0.000 1.036 66 G HN 0.745 nan 8.290 nan 0.000 0.513 67 Q N -0.983 118.667 119.800 -0.250 0.000 2.461 67 Q HA 0.165 4.505 4.340 0.001 0.000 0.519 67 Q C 0.317 176.207 176.000 -0.182 0.000 1.052 67 Q CA 0.123 55.833 55.803 -0.155 0.000 0.623 67 Q CB 0.017 28.683 28.738 -0.121 0.000 4.186 67 Q HN 0.719 nan 8.270 nan 0.000 0.313 68 D N 0.400 120.690 120.400 -0.183 0.000 2.529 68 D HA 0.298 4.938 4.640 0.001 0.000 0.273 68 D C -2.474 173.660 176.300 -0.278 0.000 1.197 68 D CA -1.797 52.092 54.000 -0.185 0.000 1.070 68 D CB -0.145 40.594 40.800 -0.102 0.000 1.134 68 D HN -0.067 nan 8.370 nan 0.000 0.590 69 P HA 0.167 nan 4.420 nan 0.000 0.276 69 P C -0.769 176.404 177.300 -0.211 0.000 1.261 69 P CA -0.387 62.558 63.100 -0.258 0.000 0.800 69 P CB 0.031 31.650 31.700 -0.134 0.000 1.066 70 Y N 0.865 121.135 120.300 -0.050 0.000 2.544 70 Y HA 0.051 4.601 4.550 0.000 0.000 0.330 70 Y C -0.734 175.143 175.900 -0.038 0.000 1.136 70 Y CA -1.119 56.970 58.100 -0.018 0.000 1.417 70 Y CB -0.696 37.802 38.460 0.063 0.000 1.229 70 Y HN 0.408 nan 8.280 nan 0.000 0.532 71 P HA -0.146 nan 4.420 nan 0.000 0.221 71 P C 0.549 177.829 177.300 -0.034 0.000 1.145 71 P CA 1.103 64.208 63.100 0.008 0.000 0.795 71 P CB 0.219 31.919 31.700 0.001 0.000 0.775 72 T N 0.202 114.702 114.554 -0.091 0.000 2.837 72 T HA 0.432 4.782 4.350 0.001 0.000 0.285 72 T C -2.743 171.861 174.700 -0.160 0.000 0.984 72 T CA -2.545 59.423 62.100 -0.221 0.000 1.049 72 T CB 0.754 69.348 68.868 -0.457 0.000 0.947 72 T HN -0.202 nan 8.240 nan 0.000 0.472 73 P HA 0.289 nan 4.420 nan 0.000 0.268 73 P C 0.871 178.211 177.300 0.066 0.000 1.205 73 P CA 0.607 63.702 63.100 -0.009 0.000 0.771 73 P CB 0.375 32.064 31.700 -0.018 0.000 0.858 74 G N 0.873 109.728 108.800 0.092 0.000 2.166 74 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 74 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 74 G C 0.896 175.917 174.900 0.201 0.000 0.986 74 G CA 0.366 45.540 45.100 0.123 0.000 0.683 74 G HN 0.699 nan 8.290 nan 0.000 0.527 75 H N -0.015 119.066 119.070 0.018 0.000 2.334 75 H HA 0.417 4.974 4.556 0.001 0.000 0.315 75 H C 2.188 177.565 175.328 0.080 0.000 1.056 75 H CA 0.261 56.312 56.048 0.006 0.000 1.418 75 H CB 0.144 29.881 29.762 -0.042 0.000 1.464 75 H HN 0.576 nan 8.280 nan 0.000 0.587 76 A N 1.567 124.560 122.820 0.287 0.000 2.546 76 A HA 0.111 4.432 4.320 0.001 0.000 0.243 76 A C 0.813 178.472 177.584 0.125 0.000 1.063 76 A CA 0.336 52.509 52.037 0.227 0.000 0.757 76 A CB 0.365 19.453 19.000 0.147 0.000 0.991 76 A HN 0.284 nan 8.150 nan 0.000 0.503 77 V N 2.883 122.856 119.914 0.098 0.000 3.253 77 V HA 0.464 4.584 4.120 0.001 0.000 0.320 77 V C 1.301 177.413 176.094 0.030 0.000 1.442 77 V CA 1.075 63.410 62.300 0.059 0.000 1.097 77 V CB -0.499 31.357 31.823 0.054 0.000 1.008 77 V HN 2.117 nan 8.190 nan 0.000 0.463 78 G N 1.174 109.974 108.800 0.000 0.000 2.143 78 G HA2 -0.209 3.752 3.960 0.001 0.000 0.249 78 G HA3 -0.209 3.752 3.960 0.001 0.000 0.249 78 G C -0.124 174.724 174.900 -0.087 0.000 0.981 78 G CA 0.625 45.692 45.100 -0.054 0.000 0.665 78 G HN 0.564 nan 8.290 nan 0.000 0.528 79 L N 0.225 121.416 121.223 -0.053 0.000 2.409 79 L HA 0.557 4.897 4.340 0.001 0.000 0.262 79 L C 0.499 177.345 176.870 -0.040 0.000 0.992 79 L CA -1.132 53.681 54.840 -0.045 0.000 0.817 79 L CB 2.096 44.166 42.059 0.017 0.000 1.350 79 L HN 0.056 nan 8.230 nan 0.000 0.411 80 S N 1.307 116.986 115.700 -0.034 0.000 2.593 80 S HA 0.095 4.565 4.470 0.001 0.000 0.300 80 S C 0.616 175.315 174.600 0.164 0.000 1.267 80 S CA 0.227 58.395 58.200 -0.052 0.000 1.065 80 S CB -0.276 63.017 63.200 0.155 0.000 0.807 80 S HN 0.634 nan 8.310 nan 0.000 0.499 81 F N -0.183 119.747 119.950 -0.033 0.000 2.700 81 F HA -0.292 4.237 4.527 0.002 0.000 0.511 81 F C 1.389 177.315 175.800 0.211 0.000 0.534 81 F CA 1.165 59.222 58.000 0.094 0.000 0.872 81 F CB -1.626 37.465 39.000 0.152 0.000 1.625 81 F HN 0.554 nan 8.300 nan 0.000 0.264 82 S N -0.026 115.831 115.700 0.261 0.000 2.603 82 S HA 0.613 5.083 4.470 0.001 0.000 0.268 82 S C -0.038 174.650 174.600 0.146 0.000 1.317 82 S CA 0.020 58.285 58.200 0.107 0.000 1.012 82 S CB 1.133 64.350 63.200 0.028 0.000 0.926 82 S HN 0.703 nan 8.310 nan 0.000 0.539 83 V N 0.311 120.220 119.914 -0.007 0.000 3.167 83 V HA 0.972 5.092 4.120 0.001 0.000 0.310 83 V C -0.148 175.913 176.094 -0.054 0.000 1.207 83 V CA -0.931 61.342 62.300 -0.046 0.000 1.059 83 V CB 0.957 32.656 31.823 -0.206 0.000 1.079 83 V HN 1.076 nan 8.190 nan 0.000 0.446 84 A N 0.790 123.574 122.820 -0.061 0.000 2.388 84 A HA 0.682 5.002 4.320 0.001 0.000 0.257 84 A C -1.466 176.102 177.584 -0.027 0.000 1.095 84 A CA -1.078 50.939 52.037 -0.033 0.000 0.791 84 A CB 0.058 19.046 19.000 -0.021 0.000 1.029 84 A HN 0.824 nan 8.150 nan 0.000 0.489 85 P HA -0.187 nan 4.420 nan 0.000 0.217 85 P C 0.681 178.001 177.300 0.035 0.000 1.148 85 P CA 1.690 64.801 63.100 0.019 0.000 0.828 85 P CB 0.093 31.799 31.700 0.010 0.000 0.783 86 D N -1.219 119.187 120.400 0.009 0.000 2.347 86 D HA -0.052 4.589 4.640 0.001 0.000 0.215 86 D C 0.310 176.604 176.300 -0.010 0.000 0.976 86 D CA 0.348 54.352 54.000 0.006 0.000 0.884 86 D CB -0.817 39.984 40.800 0.002 0.000 0.915 86 D HN 0.001 nan 8.370 nan 0.000 0.526 87 V N 1.930 121.819 119.914 -0.041 0.000 2.390 87 V HA 0.060 4.180 4.120 0.001 0.000 0.260 87 V C 1.500 177.592 176.094 -0.002 0.000 1.043 87 V CA -0.208 62.017 62.300 -0.125 0.000 1.047 87 V CB 0.406 32.002 31.823 -0.377 0.000 1.066 87 V HN -0.026 nan 8.190 nan 0.000 0.481 88 R N 7.107 127.579 120.500 -0.046 0.000 2.043 88 R HA 0.153 4.493 4.340 0.001 0.000 0.221 88 R C -1.427 174.742 176.300 -0.219 0.000 1.196 88 R CA 0.619 56.656 56.100 -0.105 0.000 0.949 88 R CB -0.748 29.493 30.300 -0.099 0.000 0.838 88 R HN 0.569 nan 8.270 nan 0.000 0.446 89 P HA 0.083 nan 4.420 nan 0.000 0.274 89 P C -1.252 176.004 177.300 -0.074 0.000 1.291 89 P CA -0.152 62.833 63.100 -0.191 0.000 0.815 89 P CB -0.176 31.470 31.700 -0.090 0.000 0.897 90 W N 4.256 125.519 121.300 -0.062 0.000 2.375 90 W HA 0.599 5.258 4.660 -0.001 0.000 0.336 90 W C -2.644 173.811 176.519 -0.106 0.000 1.160 90 W CA -3.749 53.521 57.345 -0.126 0.000 1.266 90 W CB -1.631 27.753 29.460 -0.126 0.000 1.195 90 W HN 0.221 nan 8.180 nan 0.000 0.599 91 P HA -0.099 nan 4.420 nan 0.000 0.257 91 P C 1.182 178.575 177.300 0.154 0.000 1.162 91 P CA 0.178 63.305 63.100 0.046 0.000 0.762 91 P CB 0.421 31.999 31.700 -0.203 0.000 0.753 92 R N 2.193 122.783 120.500 0.149 0.000 2.140 92 R HA -0.150 4.190 4.340 0.001 0.000 0.250 92 R C 1.917 178.284 176.300 0.111 0.000 1.150 92 R CA 1.853 58.040 56.100 0.145 0.000 0.966 92 R CB -1.191 29.176 30.300 0.112 0.000 0.869 92 R HN 0.453 nan 8.270 nan 0.000 0.445 93 S N 1.193 116.959 115.700 0.111 0.000 2.368 93 S HA -0.138 4.332 4.470 0.001 0.000 0.225 93 S C 1.878 176.412 174.600 -0.110 0.000 1.030 93 S CA 1.086 59.297 58.200 0.017 0.000 0.999 93 S CB -0.255 63.074 63.200 0.215 0.000 0.844 93 S HN 0.224 nan 8.310 nan 0.000 0.459 94 L N 2.136 123.337 121.223 -0.038 0.000 2.017 94 L HA 0.019 4.360 4.340 0.001 0.000 0.208 94 L C 2.341 178.964 176.870 -0.412 0.000 1.073 94 L CA 1.924 56.581 54.840 -0.304 0.000 0.745 94 L CB -1.160 40.692 42.059 -0.346 0.000 0.894 94 L HN 0.219 nan 8.230 nan 0.000 0.432 95 A N -0.004 122.782 122.820 -0.057 0.000 1.884 95 A HA -0.307 4.014 4.320 0.001 0.000 0.219 95 A C 2.150 179.871 177.584 0.228 0.000 1.197 95 A CA 2.263 54.453 52.037 0.257 0.000 0.637 95 A CB -1.036 18.218 19.000 0.423 0.000 0.827 95 A HN 0.642 nan 8.150 nan 0.000 0.450 96 N N 0.167 118.950 118.700 0.139 0.000 2.043 96 N HA -0.138 4.602 4.740 0.001 0.000 0.193 96 N C 1.706 177.351 175.510 0.225 0.000 1.037 96 N CA 1.707 54.881 53.050 0.207 0.000 0.851 96 N CB -0.614 37.849 38.487 -0.040 0.000 1.027 96 N HN 0.592 nan 8.380 nan 0.000 0.422 97 I N 0.528 121.038 120.570 -0.099 0.000 2.103 97 I HA -0.351 3.820 4.170 0.001 0.000 0.241 97 I C 1.910 178.290 176.117 0.437 0.000 1.036 97 I CA 1.420 62.748 61.300 0.047 0.000 1.300 97 I CB -0.568 37.281 38.000 -0.251 0.000 1.010 97 I HN 0.007 nan 8.210 nan 0.000 0.406 98 F N 1.223 121.285 119.950 0.187 0.000 2.126 98 F HA -0.226 4.303 4.527 0.003 0.000 0.299 98 F C 2.434 178.446 175.800 0.354 0.000 1.096 98 F CA 1.279 59.391 58.000 0.187 0.000 1.255 98 F CB -1.185 37.818 39.000 0.003 0.000 0.997 98 F HN 0.167 nan 8.300 nan 0.000 0.479 99 D N -0.113 120.614 120.400 0.543 0.000 2.123 99 D HA -0.182 4.458 4.640 0.001 0.000 0.196 99 D C 2.205 178.752 176.300 0.411 0.000 0.992 99 D CA 1.304 55.565 54.000 0.435 0.000 0.833 99 D CB -0.269 40.777 40.800 0.409 0.000 0.954 99 D HN 0.200 nan 8.370 nan 0.000 0.455 100 E N -0.171 120.331 120.200 0.503 0.000 2.150 100 E HA -0.170 4.181 4.350 0.001 0.000 0.193 100 E C 1.961 178.784 176.600 0.372 0.000 0.985 100 E CA 0.639 57.217 56.400 0.296 0.000 0.814 100 E CB -0.453 29.174 29.700 -0.121 0.000 0.752 100 E HN 0.467 nan 8.360 nan 0.000 0.466 101 Y N 0.932 121.495 120.300 0.438 0.000 2.114 101 Y HA -0.235 4.318 4.550 0.005 0.000 0.284 101 Y C 2.305 178.266 175.900 0.102 0.000 1.143 101 Y CA 2.956 61.229 58.100 0.287 0.000 1.135 101 Y CB -0.966 37.578 38.460 0.138 0.000 0.980 101 Y HN 0.164 nan 8.280 nan 0.000 0.499 102 T N -0.647 114.006 114.554 0.165 0.000 2.665 102 T HA -0.264 4.086 4.350 0.001 0.000 0.268 102 T C 2.100 176.748 174.700 -0.086 0.000 1.035 102 T CA 1.643 63.730 62.100 -0.023 0.000 1.151 102 T CB -1.285 67.659 68.868 0.127 0.000 0.862 102 T HN 0.455 nan 8.240 nan 0.000 0.438 103 A N 1.898 124.716 122.820 -0.003 0.000 1.902 103 A HA -0.106 4.214 4.320 0.001 0.000 0.217 103 A C 2.237 179.769 177.584 -0.087 0.000 1.181 103 A CA 1.896 53.911 52.037 -0.037 0.000 0.623 103 A CB -0.961 18.034 19.000 -0.008 0.000 0.818 103 A HN 0.536 nan 8.150 nan 0.000 0.443 104 D N -0.364 119.987 120.400 -0.081 0.000 2.075 104 D HA 0.008 4.648 4.640 0.001 0.000 0.196 104 D C 0.835 177.005 176.300 -0.217 0.000 0.985 104 D CA 0.853 54.788 54.000 -0.109 0.000 0.834 104 D CB -0.182 40.612 40.800 -0.009 0.000 0.987 104 D HN 0.380 nan 8.370 nan 0.000 0.452 105 L N -1.153 119.834 121.223 -0.394 0.000 2.400 105 L HA 0.480 4.821 4.340 0.001 0.000 0.264 105 L C 1.906 178.402 176.870 -0.623 0.000 1.061 105 L CA -0.374 54.077 54.840 -0.647 0.000 0.799 105 L CB 1.111 42.486 42.059 -1.139 0.000 1.240 105 L HN -0.065 nan 8.230 nan 0.000 0.461 106 G N -1.206 107.213 108.800 -0.634 0.000 2.679 106 G HA2 -0.041 3.919 3.960 0.001 0.000 0.212 106 G HA3 -0.041 3.919 3.960 0.001 0.000 0.212 106 G C 0.432 175.252 174.900 -0.135 0.000 1.137 106 G CA -0.059 44.865 45.100 -0.292 0.000 0.787 106 G HN 0.424 nan 8.290 nan 0.000 0.534 107 Y N 0.910 121.098 120.300 -0.186 0.000 2.426 107 Y HA 0.232 4.780 4.550 -0.003 0.000 0.344 107 Y C -1.568 174.301 175.900 -0.052 0.000 1.256 107 Y CA -2.269 55.753 58.100 -0.129 0.000 1.451 107 Y CB 0.293 38.639 38.460 -0.190 0.000 1.342 107 Y HN 0.005 nan 8.280 nan 0.000 0.600 108 P HA 0.078 nan 4.420 nan 0.000 0.276 108 P C -0.954 176.459 177.300 0.189 0.000 1.244 108 P CA -0.682 62.504 63.100 0.142 0.000 0.801 108 P CB 0.635 32.391 31.700 0.092 0.000 1.006 109 L N 3.711 125.018 121.223 0.141 0.000 2.601 109 L HA 0.095 4.435 4.340 0.001 0.000 0.277 109 L C -1.996 174.854 176.870 -0.033 0.000 1.219 109 L CA -0.840 54.058 54.840 0.096 0.000 0.915 109 L CB -1.125 41.022 42.059 0.147 0.000 1.160 109 L HN 0.338 nan 8.230 nan 0.000 0.494 110 P HA -0.022 nan 4.420 nan 0.000 0.266 110 P C 0.328 177.553 177.300 -0.126 0.000 1.180 110 P CA 0.327 63.140 63.100 -0.479 0.000 0.765 110 P CB 0.493 31.402 31.700 -1.317 0.000 0.806 111 S N 0.591 116.254 115.700 -0.062 0.000 2.428 111 S HA -0.057 4.413 4.470 0.001 0.000 0.230 111 S C 0.844 175.585 174.600 0.236 0.000 1.014 111 S CA 1.097 59.345 58.200 0.080 0.000 0.957 111 S CB -0.673 62.544 63.200 0.028 0.000 0.784 111 S HN 0.759 nan 8.310 nan 0.000 0.499 112 N N -1.315 117.451 118.700 0.110 0.000 3.039 112 N HA 0.423 5.163 4.740 0.001 0.000 0.257 112 N C -0.102 175.216 175.510 -0.320 0.000 1.497 112 N CA -0.419 52.748 53.050 0.196 0.000 0.861 112 N CB 0.331 38.924 38.487 0.177 0.000 1.479 112 N HN -0.113 nan 8.380 nan 0.000 0.547 113 G N -1.264 107.335 108.800 -0.335 0.000 3.591 113 G HA2 0.101 4.062 3.960 0.001 0.000 0.282 113 G HA3 0.101 4.062 3.960 0.001 0.000 0.282 113 G C -0.724 174.038 174.900 -0.230 0.000 1.238 113 G CA -0.117 44.727 45.100 -0.426 0.000 0.993 113 G HN 0.707 nan 8.290 nan 0.000 0.542 114 D N 0.409 120.706 120.400 -0.171 0.000 2.313 114 D HA 0.251 4.892 4.640 0.001 0.000 0.239 114 D C 0.894 177.059 176.300 -0.224 0.000 1.142 114 D CA -0.624 53.290 54.000 -0.143 0.000 0.847 114 D CB 1.235 41.982 40.800 -0.089 0.000 1.082 114 D HN -0.121 nan 8.370 nan 0.000 0.480 115 L N 3.469 124.557 121.223 -0.225 0.000 2.607 115 L HA 0.131 4.471 4.340 0.001 0.000 0.228 115 L C 2.154 178.918 176.870 -0.176 0.000 1.123 115 L CA 0.340 54.971 54.840 -0.347 0.000 0.890 115 L CB -0.629 41.262 42.059 -0.281 0.000 1.103 115 L HN 0.481 nan 8.230 nan 0.000 0.468 116 T N 0.863 115.355 114.554 -0.103 0.000 2.620 116 T HA -0.185 4.165 4.350 0.001 0.000 0.267 116 T C -0.453 174.199 174.700 -0.080 0.000 1.044 116 T CA 2.064 64.132 62.100 -0.053 0.000 1.161 116 T CB -1.139 67.741 68.868 0.020 0.000 0.862 116 T HN 0.252 nan 8.240 nan 0.000 0.438 117 P HA -0.142 nan 4.420 nan 0.000 0.216 117 P C 1.084 178.431 177.300 0.078 0.000 1.153 117 P CA 1.281 64.379 63.100 -0.003 0.000 0.858 117 P CB -0.309 31.392 31.700 0.001 0.000 0.789 118 W N 0.478 121.724 121.300 -0.090 0.000 2.318 118 W HA -0.103 4.556 4.660 -0.001 0.000 0.313 118 W C 2.782 179.171 176.519 -0.216 0.000 1.221 118 W CA 1.204 58.486 57.345 -0.104 0.000 1.266 118 W CB -2.044 27.447 29.460 0.051 0.000 1.150 118 W HN 0.004 nan 8.180 nan 0.000 0.496 119 A N 0.462 123.241 122.820 -0.068 0.000 1.930 119 A HA -0.197 4.123 4.320 0.001 0.000 0.217 119 A C 1.861 178.977 177.584 -0.780 0.000 1.175 119 A CA 1.702 53.477 52.037 -0.437 0.000 0.627 119 A CB -0.980 17.646 19.000 -0.625 0.000 0.815 119 A HN 0.551 nan 8.150 nan 0.000 0.443 120 Q N -1.175 118.237 119.800 -0.646 0.000 2.329 120 Q HA 0.156 4.496 4.340 0.001 0.000 0.208 120 Q C 0.909 176.849 176.000 -0.100 0.000 0.934 120 Q CA 0.240 55.843 55.803 -0.334 0.000 0.951 120 Q CB -0.021 28.723 28.738 0.009 0.000 1.017 120 Q HN 0.612 nan 8.270 nan 0.000 0.490 121 R N -0.617 119.799 120.500 -0.140 0.000 2.531 121 R HA 0.198 4.539 4.340 0.001 0.000 0.316 121 R C 0.434 176.650 176.300 -0.140 0.000 0.955 121 R CA 0.443 56.475 56.100 -0.114 0.000 1.120 121 R CB 1.410 31.630 30.300 -0.132 0.000 1.361 121 R HN 0.429 nan 8.270 nan 0.000 0.534 122 G N 0.844 109.572 108.800 -0.121 0.000 2.159 122 G HA2 -0.189 3.772 3.960 0.001 0.000 0.170 122 G HA3 -0.189 3.772 3.960 0.001 0.000 0.170 122 G C -0.173 174.663 174.900 -0.106 0.000 1.007 122 G CA -0.407 44.636 45.100 -0.097 0.000 0.672 122 G HN 0.050 nan 8.290 nan 0.000 0.507 123 V N 1.954 121.798 119.914 -0.117 0.000 2.304 123 V HA 0.517 4.637 4.120 0.001 0.000 0.262 123 V C 0.572 176.680 176.094 0.023 0.000 1.061 123 V CA -0.751 61.514 62.300 -0.057 0.000 0.872 123 V CB 1.210 33.007 31.823 -0.043 0.000 1.077 123 V HN 0.397 nan 8.190 nan 0.000 0.480 124 L N 7.140 128.398 121.223 0.058 0.000 2.515 124 L HA 0.290 4.631 4.340 0.001 0.000 0.281 124 L C 0.081 176.998 176.870 0.078 0.000 1.131 124 L CA 0.463 55.362 54.840 0.097 0.000 0.905 124 L CB 0.053 42.222 42.059 0.183 0.000 1.246 124 L HN 0.524 nan 8.230 nan 0.000 0.463 125 L N 6.768 128.030 121.223 0.064 0.000 2.389 125 L HA 0.236 4.577 4.340 0.001 0.000 0.265 125 L C -0.337 176.522 176.870 -0.018 0.000 1.167 125 L CA -0.335 54.559 54.840 0.090 0.000 1.045 125 L CB 0.199 42.343 42.059 0.141 0.000 1.351 125 L HN 0.530 nan 8.230 nan 0.000 0.419 126 L N 2.559 123.765 121.223 -0.029 0.000 2.257 126 L HA 0.429 4.769 4.340 0.001 0.000 0.290 126 L C 0.056 176.861 176.870 -0.109 0.000 1.044 126 L CA 0.013 54.785 54.840 -0.113 0.000 0.810 126 L CB 0.678 42.709 42.059 -0.046 0.000 1.193 126 L HN 0.305 nan 8.230 nan 0.000 0.425 127 N N 3.439 122.025 118.700 -0.189 0.000 2.513 127 N HA 0.253 4.994 4.740 0.001 0.000 0.274 127 N C 0.786 176.207 175.510 -0.148 0.000 1.189 127 N CA -0.320 52.609 53.050 -0.202 0.000 0.975 127 N CB 1.284 39.607 38.487 -0.274 0.000 1.157 127 N HN 0.568 nan 8.380 nan 0.000 0.465 128 R N 0.327 120.766 120.500 -0.102 0.000 2.115 128 R HA 0.074 4.414 4.340 0.001 0.000 0.226 128 R C -0.139 176.141 176.300 -0.034 0.000 1.100 128 R CA 0.757 56.839 56.100 -0.031 0.000 0.980 128 R CB 0.170 30.469 30.300 -0.002 0.000 0.875 128 R HN 0.262 nan 8.270 nan 0.000 0.445 129 V N 2.480 122.331 119.914 -0.106 0.000 2.304 129 V HA 0.144 4.265 4.120 0.001 0.000 0.278 129 V C 1.150 177.007 176.094 -0.395 0.000 1.018 129 V CA -0.157 62.074 62.300 -0.115 0.000 0.814 129 V CB 1.581 33.411 31.823 0.012 0.000 1.021 129 V HN 0.193 nan 8.190 nan 0.000 0.440 130 L N 3.357 124.010 121.223 -0.949 0.000 2.551 130 L HA 0.070 4.410 4.340 0.001 0.000 0.228 130 L C 1.093 177.526 176.870 -0.729 0.000 1.153 130 L CA 0.837 55.035 54.840 -1.069 0.000 0.851 130 L CB -0.384 40.690 42.059 -1.641 0.000 0.959 130 L HN 0.822 nan 8.230 nan 0.000 0.451 131 T N -3.602 110.697 114.554 -0.425 0.000 2.883 131 T HA 0.674 5.025 4.350 0.001 0.000 0.296 131 T C -0.764 173.975 174.700 0.065 0.000 1.117 131 T CA -0.737 61.407 62.100 0.073 0.000 1.006 131 T CB 2.904 72.047 68.868 0.458 0.000 1.191 131 T HN -0.217 nan 8.240 nan 0.000 0.508 132 V N 0.427 120.251 119.914 -0.151 0.000 3.000 132 V HA 0.677 4.797 4.120 0.001 0.000 0.300 132 V C -0.817 175.001 176.094 -0.460 0.000 1.251 132 V CA -1.104 60.888 62.300 -0.514 0.000 0.972 132 V CB 2.297 33.995 31.823 -0.208 0.000 1.065 132 V HN 1.233 nan 8.190 nan 0.000 0.431 133 R N 6.327 126.497 120.500 -0.551 0.000 2.570 133 R HA 0.344 4.685 4.340 0.001 0.000 0.277 133 R C -2.513 173.747 176.300 -0.068 0.000 1.039 133 R CA -0.703 55.317 56.100 -0.132 0.000 1.065 133 R CB 0.770 31.075 30.300 0.009 0.000 0.964 133 R HN 0.490 nan 8.270 nan 0.000 0.428 134 P HA -0.042 nan 4.420 nan 0.000 0.264 134 P C -0.334 176.952 177.300 -0.024 0.000 1.183 134 P CA 0.659 63.743 63.100 -0.027 0.000 0.763 134 P CB 0.736 32.421 31.700 -0.024 0.000 0.807 135 S N 0.348 116.029 115.700 -0.030 0.000 2.723 135 S HA -0.238 4.233 4.470 0.001 0.000 0.261 135 S C 0.425 175.016 174.600 -0.014 0.000 1.294 135 S CA 1.577 59.761 58.200 -0.026 0.000 1.467 135 S CB -1.854 61.333 63.200 -0.022 0.000 1.849 135 S HN 0.651 nan 8.310 nan 0.000 0.672 136 N N 1.903 120.596 118.700 -0.012 0.000 2.936 136 N HA 0.361 5.102 4.740 0.001 0.000 0.243 136 N C -2.604 172.900 175.510 -0.010 0.000 1.149 136 N CA -1.437 51.613 53.050 0.000 0.000 0.914 136 N CB 1.001 39.501 38.487 0.022 0.000 1.179 136 N HN 0.296 nan 8.380 nan 0.000 0.502 137 P HA 0.025 nan 4.420 nan 0.000 0.270 137 P C 0.267 177.564 177.300 -0.005 0.000 1.223 137 P CA 0.115 63.203 63.100 -0.020 0.000 0.785 137 P CB 0.804 32.496 31.700 -0.015 0.000 0.923 138 A N 1.394 124.207 122.820 -0.011 0.000 2.799 138 A HA -0.249 4.072 4.320 0.001 0.000 0.274 138 A C 1.555 179.181 177.584 0.070 0.000 1.393 138 A CA 1.675 53.724 52.037 0.019 0.000 0.909 138 A CB -2.861 16.145 19.000 0.009 0.000 1.012 138 A HN 0.680 nan 8.150 nan 0.000 0.653 139 S N -1.912 113.836 115.700 0.080 0.000 2.607 139 S HA 0.026 4.496 4.470 0.001 0.000 0.224 139 S C 0.815 175.657 174.600 0.403 0.000 0.969 139 S CA 1.010 59.314 58.200 0.173 0.000 0.927 139 S CB -0.611 62.674 63.200 0.142 0.000 0.772 139 S HN 0.817 nan 8.310 nan 0.000 0.533 140 H N 0.355 119.509 119.070 0.140 0.000 2.581 140 H HA 0.331 4.887 4.556 0.001 0.000 0.275 140 H C 0.551 175.973 175.328 0.157 0.000 1.126 140 H CA -0.779 55.389 56.048 0.201 0.000 1.097 140 H CB 0.519 30.478 29.762 0.327 0.000 1.626 140 H HN 0.314 nan 8.280 nan 0.000 0.565 141 R N 0.374 120.994 120.500 0.201 0.000 2.643 141 R HA 0.127 4.467 4.340 0.001 0.000 0.270 141 R C 1.077 177.420 176.300 0.071 0.000 1.061 141 R CA 1.080 57.254 56.100 0.123 0.000 1.107 141 R CB 0.277 30.623 30.300 0.077 0.000 0.999 141 R HN 0.401 nan 8.270 nan 0.000 0.460 142 G N 2.745 111.577 108.800 0.054 0.000 2.205 142 G HA2 -0.350 3.611 3.960 0.001 0.000 0.269 142 G HA3 -0.350 3.611 3.960 0.001 0.000 0.269 142 G C 0.517 175.383 174.900 -0.057 0.000 0.977 142 G CA 0.984 46.087 45.100 0.005 0.000 0.652 142 G HN 0.600 nan 8.290 nan 0.000 0.539 143 K N 0.151 120.500 120.400 -0.085 0.000 2.596 143 K HA 0.477 4.797 4.320 0.001 0.000 0.211 143 K C 1.724 178.107 176.600 -0.361 0.000 1.046 143 K CA 1.038 57.146 56.287 -0.298 0.000 1.202 143 K CB -0.331 31.914 32.500 -0.425 0.000 0.925 143 K HN 1.198 nan 8.250 nan 0.000 0.486 144 G N -0.888 107.805 108.800 -0.178 0.000 2.238 144 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 144 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 144 G C 1.026 175.875 174.900 -0.085 0.000 0.996 144 G CA 0.008 45.009 45.100 -0.165 0.000 0.632 144 G HN 0.441 nan 8.290 nan 0.000 0.503 145 W N 0.962 122.260 121.300 -0.003 0.000 2.381 145 W HA 0.228 4.889 4.660 0.002 0.000 0.301 145 W C 2.467 179.008 176.519 0.037 0.000 1.205 145 W CA 1.146 58.510 57.345 0.032 0.000 1.285 145 W CB 0.051 29.539 29.460 0.046 0.000 1.133 145 W HN 0.319 nan 8.180 nan 0.000 0.521 146 E N 0.408 120.768 120.200 0.266 0.000 2.114 146 E HA -0.267 4.083 4.350 0.001 0.000 0.199 146 E C 2.151 178.839 176.600 0.147 0.000 1.008 146 E CA 1.986 58.488 56.400 0.170 0.000 0.810 146 E CB -0.818 28.946 29.700 0.106 0.000 0.739 146 E HN 0.250 nan 8.360 nan 0.000 0.456 147 A N 0.363 123.255 122.820 0.120 0.000 1.902 147 A HA -0.181 4.140 4.320 0.001 0.000 0.217 147 A C 2.457 180.114 177.584 0.122 0.000 1.181 147 A CA 1.624 53.714 52.037 0.089 0.000 0.623 147 A CB -0.791 18.234 19.000 0.041 0.000 0.818 147 A HN 0.142 nan 8.150 nan 0.000 0.443 148 V N 0.710 120.733 119.914 0.183 0.000 2.214 148 V HA -0.309 3.812 4.120 0.001 0.000 0.245 148 V C 2.998 179.225 176.094 0.221 0.000 1.047 148 V CA 2.739 65.168 62.300 0.215 0.000 0.998 148 V CB -1.960 30.100 31.823 0.394 0.000 0.633 148 V HN 0.800 nan 8.190 nan 0.000 0.446 149 T N -1.190 113.520 114.554 0.261 0.000 2.737 149 T HA -0.295 4.055 4.350 0.001 0.000 0.269 149 T C 1.628 176.451 174.700 0.204 0.000 1.040 149 T CA 2.005 64.250 62.100 0.242 0.000 1.142 149 T CB -0.575 68.389 68.868 0.159 0.000 0.861 149 T HN 0.623 nan 8.240 nan 0.000 0.456 150 E N 0.167 120.462 120.200 0.159 0.000 2.023 150 E HA -0.125 4.225 4.350 0.001 0.000 0.196 150 E C 2.610 179.293 176.600 0.138 0.000 1.003 150 E CA 1.312 57.789 56.400 0.128 0.000 0.809 150 E CB -0.594 29.163 29.700 0.096 0.000 0.755 150 E HN 0.583 nan 8.360 nan 0.000 0.449 151 C N 0.913 120.290 119.300 0.127 0.000 2.403 151 C HA -0.191 4.270 4.460 0.001 0.000 0.277 151 C C 2.892 177.985 174.990 0.172 0.000 1.248 151 C CA 1.173 60.259 59.018 0.114 0.000 1.762 151 C CB -1.038 26.749 27.740 0.078 0.000 2.014 151 C HN 0.504 nan 8.230 nan 0.000 0.486 152 A N 0.521 123.488 122.820 0.246 0.000 1.865 152 A HA -0.113 4.208 4.320 0.001 0.000 0.217 152 A C 2.089 179.926 177.584 0.421 0.000 1.191 152 A CA 2.089 54.395 52.037 0.447 0.000 0.623 152 A CB -0.774 18.573 19.000 0.577 0.000 0.826 152 A HN 0.652 nan 8.150 nan 0.000 0.444 153 I N -0.983 119.768 120.570 0.301 0.000 2.163 153 I HA -0.312 3.859 4.170 0.001 0.000 0.243 153 I C 2.819 179.035 176.117 0.165 0.000 1.085 153 I CA 1.655 63.084 61.300 0.215 0.000 1.347 153 I CB -0.440 37.651 38.000 0.150 0.000 1.044 153 I HN 0.301 nan 8.210 nan 0.000 0.408 154 R N 0.633 121.219 120.500 0.144 0.000 2.091 154 R HA -0.161 4.179 4.340 0.001 0.000 0.238 154 R C 2.451 178.820 176.300 0.115 0.000 1.136 154 R CA 1.565 57.728 56.100 0.106 0.000 0.959 154 R CB -0.439 29.912 30.300 0.085 0.000 0.856 154 R HN 0.413 nan 8.270 nan 0.000 0.437 155 A N 1.109 124.025 122.820 0.160 0.000 1.898 155 A HA -0.123 4.197 4.320 0.001 0.000 0.216 155 A C 2.172 179.910 177.584 0.257 0.000 1.181 155 A CA 0.953 53.106 52.037 0.194 0.000 0.620 155 A CB -0.515 18.593 19.000 0.179 0.000 0.819 155 A HN 0.212 nan 8.150 nan 0.000 0.442 156 L N -0.807 120.549 121.223 0.222 0.000 2.042 156 L HA -0.237 4.104 4.340 0.001 0.000 0.210 156 L C 3.068 179.936 176.870 -0.004 0.000 1.076 156 L CA 1.202 56.059 54.840 0.028 0.000 0.749 156 L CB -0.443 41.647 42.059 0.051 0.000 0.893 156 L HN 0.482 nan 8.230 nan 0.000 0.432 157 A N -0.431 122.415 122.820 0.044 0.000 1.930 157 A HA -0.131 4.189 4.320 0.001 0.000 0.217 157 A C 2.350 179.947 177.584 0.021 0.000 1.175 157 A CA 1.529 53.581 52.037 0.024 0.000 0.627 157 A CB -0.557 18.465 19.000 0.036 0.000 0.815 157 A HN 0.439 nan 8.150 nan 0.000 0.443 158 A N -0.398 122.449 122.820 0.046 0.000 2.168 158 A HA 0.096 4.417 4.320 0.001 0.000 0.215 158 A C 1.401 179.006 177.584 0.035 0.000 1.152 158 A CA 0.018 52.080 52.037 0.042 0.000 0.716 158 A CB -0.229 18.803 19.000 0.053 0.000 0.794 158 A HN 0.574 nan 8.150 nan 0.000 0.465 159 R N -1.493 119.023 120.500 0.027 0.000 2.801 159 R HA 0.343 4.683 4.340 0.001 0.000 0.273 159 R C 1.497 177.790 176.300 -0.012 0.000 1.080 159 R CA 0.139 56.243 56.100 0.008 0.000 1.197 159 R CB 0.232 30.495 30.300 -0.061 0.000 1.109 159 R HN 0.210 nan 8.270 nan 0.000 0.535 160 A N 1.344 124.156 122.820 -0.014 0.000 1.929 160 A HA 0.030 4.350 4.320 0.001 0.000 0.216 160 A C 1.071 178.635 177.584 -0.033 0.000 1.176 160 A CA 1.150 53.176 52.037 -0.018 0.000 0.628 160 A CB -0.417 18.575 19.000 -0.013 0.000 0.816 160 A HN 0.773 nan 8.150 nan 0.000 0.444 161 A N 0.499 123.287 122.820 -0.055 0.000 2.466 161 A HA 0.479 4.799 4.320 0.001 0.000 0.238 161 A C -2.342 175.202 177.584 -0.067 0.000 1.074 161 A CA -0.825 51.170 52.037 -0.070 0.000 0.774 161 A CB -0.452 18.482 19.000 -0.110 0.000 1.015 161 A HN 0.295 nan 8.150 nan 0.000 0.498 162 P HA 0.506 nan 4.420 nan 0.000 0.277 162 P C -1.044 176.218 177.300 -0.063 0.000 1.240 162 P CA -0.324 62.746 63.100 -0.050 0.000 0.798 162 P CB 0.839 32.516 31.700 -0.039 0.000 0.979 163 L N 2.836 124.028 121.223 -0.050 0.000 2.436 163 L HA 0.499 4.839 4.340 0.001 0.000 0.268 163 L C -1.514 175.337 176.870 -0.032 0.000 0.974 163 L CA -0.664 54.146 54.840 -0.050 0.000 0.826 163 L CB 2.142 44.169 42.059 -0.054 0.000 1.291 163 L HN 0.047 nan 8.230 nan 0.000 0.406 164 V N 4.527 124.425 119.914 -0.027 0.000 2.384 164 V HA 0.867 4.988 4.120 0.001 0.000 0.287 164 V C 0.194 176.273 176.094 -0.025 0.000 1.020 164 V CA -0.233 62.057 62.300 -0.017 0.000 0.850 164 V CB 1.228 33.053 31.823 0.002 0.000 0.987 164 V HN 0.968 nan 8.190 nan 0.000 0.436 165 A N 6.691 129.488 122.820 -0.038 0.000 2.303 165 A HA 0.862 5.183 4.320 0.001 0.000 0.320 165 A C -0.470 177.049 177.584 -0.108 0.000 1.192 165 A CA -0.570 51.431 52.037 -0.060 0.000 0.821 165 A CB 0.860 19.837 19.000 -0.039 0.000 1.188 165 A HN 1.015 nan 8.150 nan 0.000 0.492 166 I N 1.014 121.465 120.570 -0.199 0.000 2.362 166 I HA 0.689 4.860 4.170 0.001 0.000 0.289 166 I C -1.847 173.981 176.117 -0.483 0.000 0.994 166 I CA -0.844 60.255 61.300 -0.334 0.000 1.158 166 I CB 1.248 38.996 38.000 -0.420 0.000 1.315 166 I HN 0.324 nan 8.210 nan 0.000 0.451 167 L N 7.854 128.891 121.223 -0.310 0.000 2.324 167 L HA 0.439 4.780 4.340 0.001 0.000 0.274 167 L C -0.861 175.992 176.870 -0.029 0.000 1.012 167 L CA -0.135 54.599 54.840 -0.177 0.000 0.859 167 L CB 0.900 42.932 42.059 -0.046 0.000 1.224 167 L HN 0.557 nan 8.230 nan 0.000 0.429 168 W N 3.800 125.114 121.300 0.024 0.000 2.331 168 W HA 0.695 5.355 4.660 -0.001 0.000 0.306 168 W C 0.851 177.449 176.519 0.131 0.000 1.162 168 W CA -0.491 56.850 57.345 -0.007 0.000 1.232 168 W CB 0.969 30.286 29.460 -0.238 0.000 1.235 168 W HN 0.694 nan 8.180 nan 0.000 0.479 169 G N 2.699 111.703 108.800 0.341 0.000 2.498 169 G HA2 -0.178 3.783 3.960 0.001 0.000 0.651 169 G HA3 -0.178 3.783 3.960 0.001 0.000 0.651 169 G C 0.403 175.395 174.900 0.153 0.000 1.284 169 G CA -0.743 44.510 45.100 0.255 0.000 0.950 169 G HN 0.360 nan 8.290 nan 0.000 0.511 170 R N -0.133 120.430 120.500 0.105 0.000 2.287 170 R HA 0.157 4.497 4.340 0.001 0.000 0.197 170 R C 1.935 178.271 176.300 0.061 0.000 0.900 170 R CA 0.817 56.961 56.100 0.073 0.000 1.052 170 R CB -0.579 29.754 30.300 0.054 0.000 1.117 170 R HN 0.758 nan 8.270 nan 0.000 0.568 171 D N 1.404 121.840 120.400 0.060 0.000 2.149 171 D HA -0.189 4.452 4.640 0.001 0.000 0.194 171 D C 1.364 177.698 176.300 0.056 0.000 1.001 171 D CA 1.685 55.714 54.000 0.049 0.000 0.849 171 D CB 0.378 41.202 40.800 0.040 0.000 0.939 171 D HN 0.171 nan 8.370 nan 0.000 0.449 172 A N 0.088 122.954 122.820 0.077 0.000 1.968 172 A HA -0.039 4.281 4.320 0.001 0.000 0.217 172 A C 2.458 180.071 177.584 0.049 0.000 1.169 172 A CA 1.296 53.372 52.037 0.066 0.000 0.638 172 A CB -0.347 18.703 19.000 0.084 0.000 0.812 172 A HN 0.253 nan 8.150 nan 0.000 0.446 173 S N 0.193 115.925 115.700 0.053 0.000 2.419 173 S HA -0.150 4.320 4.470 0.001 0.000 0.235 173 S C 2.043 176.663 174.600 0.033 0.000 1.019 173 S CA 1.794 60.019 58.200 0.042 0.000 0.982 173 S CB -0.651 62.576 63.200 0.045 0.000 0.789 173 S HN 0.900 nan 8.310 nan 0.000 0.490 174 T N -0.316 114.259 114.554 0.035 0.000 3.098 174 T HA 0.065 4.416 4.350 0.001 0.000 0.266 174 T C 1.206 175.924 174.700 0.031 0.000 1.145 174 T CA 0.585 62.704 62.100 0.031 0.000 1.092 174 T CB -0.266 68.621 68.868 0.031 0.000 0.908 174 T HN 0.152 nan 8.240 nan 0.000 0.526 175 L N 0.109 121.351 121.223 0.032 0.000 2.567 175 L HA 0.443 4.783 4.340 0.001 0.000 0.225 175 L C 2.376 179.262 176.870 0.028 0.000 1.119 175 L CA 0.582 55.442 54.840 0.033 0.000 0.871 175 L CB -0.516 41.565 42.059 0.036 0.000 1.036 175 L HN 0.208 nan 8.230 nan 0.000 0.459 176 K N 0.826 121.240 120.400 0.023 0.000 2.009 176 K HA -0.151 4.170 4.320 0.001 0.000 0.210 176 K C -0.513 176.098 176.600 0.018 0.000 1.049 176 K CA 1.674 57.971 56.287 0.017 0.000 0.929 176 K CB -0.788 31.721 32.500 0.016 0.000 0.714 176 K HN 0.195 nan 8.250 nan 0.000 0.440 177 P HA -0.229 nan 4.420 nan 0.000 0.215 177 P C 1.454 178.767 177.300 0.022 0.000 1.157 177 P CA 1.535 64.646 63.100 0.019 0.000 0.874 177 P CB -0.146 31.565 31.700 0.019 0.000 0.790 178 M N -0.410 119.207 119.600 0.027 0.000 2.192 178 M HA -0.141 4.340 4.480 0.001 0.000 0.256 178 M C 0.842 177.163 176.300 0.034 0.000 1.076 178 M CA 1.564 56.885 55.300 0.034 0.000 1.075 178 M CB -0.590 32.036 32.600 0.043 0.000 1.368 178 M HN -0.116 nan 8.290 nan 0.000 0.406 179 L N -1.093 120.147 121.223 0.028 0.000 2.321 179 L HA 0.613 4.953 4.340 0.001 0.000 0.272 179 L C -0.105 176.774 176.870 0.016 0.000 1.050 179 L CA -1.035 53.819 54.840 0.023 0.000 0.893 179 L CB 0.146 42.217 42.059 0.020 0.000 1.272 179 L HN -0.063 nan 8.230 nan 0.000 0.435 180 A N 3.185 126.015 122.820 0.016 0.000 2.526 180 A HA 0.373 4.693 4.320 0.001 0.000 0.287 180 A C 1.223 178.811 177.584 0.008 0.000 1.232 180 A CA 0.366 52.410 52.037 0.012 0.000 0.900 180 A CB -0.249 18.758 19.000 0.012 0.000 1.077 180 A HN 1.026 nan 8.150 nan 0.000 0.535 181 A N 3.343 126.166 122.820 0.006 0.000 3.052 181 A HA 0.390 4.710 4.320 0.001 0.000 0.285 181 A C 1.391 178.976 177.584 0.001 0.000 1.928 181 A CA 0.505 52.544 52.037 0.002 0.000 1.453 181 A CB -0.868 18.132 19.000 0.001 0.000 0.970 181 A HN 1.206 nan 8.150 nan 0.000 0.603 182 G N 1.262 110.062 108.800 -0.000 0.000 2.692 182 G HA2 -0.014 3.947 3.960 0.001 0.000 0.209 182 G HA3 -0.014 3.947 3.960 0.001 0.000 0.209 182 G C 0.935 175.832 174.900 -0.005 0.000 1.166 182 G CA 0.569 45.669 45.100 -0.002 0.000 0.844 182 G HN 0.742 nan 8.290 nan 0.000 0.596 183 N N -0.538 118.157 118.700 -0.007 0.000 2.177 183 N HA 0.138 4.879 4.740 0.001 0.000 0.218 183 N C -0.449 175.051 175.510 -0.016 0.000 1.182 183 N CA -0.351 52.691 53.050 -0.013 0.000 0.882 183 N CB -0.159 38.318 38.487 -0.017 0.000 1.052 183 N HN 0.126 nan 8.380 nan 0.000 0.519 184 C N 1.468 120.761 119.300 -0.012 0.000 2.316 184 C HA 0.605 5.066 4.460 0.001 0.000 0.324 184 C C 0.143 175.127 174.990 -0.010 0.000 1.226 184 C CA -1.081 57.929 59.018 -0.013 0.000 1.450 184 C CB 0.588 28.323 27.740 -0.008 0.000 2.123 184 C HN 0.072 nan 8.230 nan 0.000 0.454 185 V N 3.051 122.957 119.914 -0.013 0.000 2.394 185 V HA 0.730 4.850 4.120 0.001 0.000 0.282 185 V C 0.517 176.601 176.094 -0.016 0.000 1.031 185 V CA -0.179 62.114 62.300 -0.012 0.000 0.881 185 V CB 1.256 33.072 31.823 -0.011 0.000 0.982 185 V HN 0.992 nan 8.190 nan 0.000 0.451 186 A N 6.538 129.350 122.820 -0.015 0.000 2.317 186 A HA 0.890 5.210 4.320 0.001 0.000 0.327 186 A C -0.381 177.189 177.584 -0.023 0.000 1.178 186 A CA -0.609 51.414 52.037 -0.022 0.000 0.817 186 A CB 0.766 19.757 19.000 -0.014 0.000 1.189 186 A HN 1.046 nan 8.150 nan 0.000 0.489 187 I N -0.541 120.006 120.570 -0.038 0.000 2.433 187 I HA 0.742 4.912 4.170 0.001 0.000 0.292 187 I C -0.603 175.503 176.117 -0.017 0.000 1.001 187 I CA -0.404 60.879 61.300 -0.028 0.000 1.119 187 I CB 1.876 39.853 38.000 -0.038 0.000 1.289 187 I HN 0.636 nan 8.210 nan 0.000 0.438 188 E N 4.025 124.236 120.200 0.018 0.000 2.263 188 E HA 0.756 5.106 4.350 0.001 0.000 0.264 188 E C -1.037 175.624 176.600 0.101 0.000 0.923 188 E CA -0.753 55.682 56.400 0.058 0.000 0.802 188 E CB 2.305 32.033 29.700 0.047 0.000 1.228 188 E HN 0.881 nan 8.360 nan 0.000 0.417 189 S N 0.615 116.414 115.700 0.165 0.000 2.611 189 S HA 0.440 4.910 4.470 0.001 0.000 0.270 189 S C -3.077 171.634 174.600 0.185 0.000 1.131 189 S CA -1.411 56.892 58.200 0.171 0.000 0.826 189 S CB 1.107 64.441 63.200 0.223 0.000 1.095 189 S HN 0.136 nan 8.310 nan 0.000 0.461 190 P HA 0.221 nan 4.420 nan 0.000 0.270 190 P C -0.444 176.904 177.300 0.081 0.000 1.223 190 P CA -0.107 63.063 63.100 0.117 0.000 0.785 190 P CB 0.147 31.895 31.700 0.080 0.000 0.923 191 H N 4.569 123.621 119.070 -0.030 0.000 2.897 191 H HA 0.001 4.558 4.556 0.002 0.000 0.347 191 H C -1.240 173.778 175.328 -0.518 0.000 1.068 191 H CA -1.035 54.918 56.048 -0.158 0.000 1.426 191 H CB 0.575 30.322 29.762 -0.025 0.000 1.410 191 H HN 0.277 nan 8.280 nan 0.000 0.597 192 P HA -0.129 nan 4.420 nan 0.000 0.234 192 P C 0.547 177.517 177.300 -0.552 0.000 1.162 192 P CA 0.404 62.550 63.100 -1.590 0.000 0.759 192 P CB -0.014 30.421 31.700 -2.108 0.000 0.813 193 S N 1.235 116.978 115.700 0.072 0.000 2.558 193 S HA 0.029 4.499 4.470 0.001 0.000 0.293 193 S C -1.127 173.475 174.600 0.004 0.000 1.292 193 S CA -0.907 57.365 58.200 0.121 0.000 1.063 193 S CB 0.090 63.355 63.200 0.109 0.000 0.831 193 S HN -0.047 nan 8.310 nan 0.000 0.499 194 P HA -0.155 nan 4.420 nan 0.000 0.218 194 P C 1.463 178.801 177.300 0.064 0.000 1.152 194 P CA 0.811 63.951 63.100 0.067 0.000 0.857 194 P CB 0.036 31.781 31.700 0.076 0.000 0.787 195 L N -0.746 120.503 121.223 0.043 0.000 2.201 195 L HA -0.116 4.224 4.340 0.001 0.000 0.212 195 L C 1.918 178.811 176.870 0.039 0.000 1.105 195 L CA 2.249 57.112 54.840 0.037 0.000 0.775 195 L CB -0.616 41.456 42.059 0.021 0.000 0.913 195 L HN 0.039 nan 8.230 nan 0.000 0.440 196 S N -2.707 113.011 115.700 0.030 0.000 2.593 196 S HA 0.291 4.761 4.470 0.001 0.000 0.235 196 S C 1.976 176.588 174.600 0.020 0.000 1.059 196 S CA 0.129 58.348 58.200 0.032 0.000 0.953 196 S CB -0.212 63.008 63.200 0.034 0.000 0.897 196 S HN 0.294 nan 8.310 nan 0.000 0.507 197 A N 3.024 125.823 122.820 -0.035 0.000 1.903 197 A HA -0.138 4.183 4.320 0.001 0.000 0.219 197 A C 2.420 180.023 177.584 0.032 0.000 1.191 197 A CA 2.546 54.491 52.037 -0.153 0.000 0.638 197 A CB -1.490 17.302 19.000 -0.347 0.000 0.823 197 A HN 0.881 nan 8.150 nan 0.000 0.451 198 S N -0.277 115.562 115.700 0.231 0.000 2.402 198 S HA -0.098 4.372 4.470 0.001 0.000 0.229 198 S C 1.501 176.214 174.600 0.188 0.000 1.021 198 S CA 0.742 59.147 58.200 0.342 0.000 0.974 198 S CB -0.376 62.980 63.200 0.258 0.000 0.800 198 S HN 0.541 nan 8.310 nan 0.000 0.484 199 R N 1.699 122.270 120.500 0.118 0.000 2.389 199 R HA 0.156 4.497 4.340 0.001 0.000 0.210 199 R C 1.273 177.617 176.300 0.073 0.000 1.157 199 R CA 0.692 56.841 56.100 0.082 0.000 1.169 199 R CB -0.869 29.469 30.300 0.063 0.000 1.004 199 R HN 0.704 nan 8.270 nan 0.000 0.482 200 G N -0.218 108.632 108.800 0.084 0.000 2.425 200 G HA2 -0.275 3.686 3.960 0.001 0.000 0.177 200 G HA3 -0.275 3.686 3.960 0.001 0.000 0.177 200 G C 0.449 175.368 174.900 0.032 0.000 0.999 200 G CA -0.132 45.001 45.100 0.055 0.000 0.723 200 G HN 0.341 nan 8.290 nan 0.000 0.491 201 F N 1.979 121.838 119.950 -0.152 0.000 2.074 201 F HA 0.482 5.010 4.527 0.003 0.000 0.293 201 F C 1.083 176.728 175.800 -0.259 0.000 1.116 201 F CA 0.024 57.839 58.000 -0.308 0.000 1.212 201 F CB -0.301 38.360 39.000 -0.566 0.000 0.998 201 F HN -0.042 nan 8.300 nan 0.000 0.471 202 F N 1.655 121.396 119.950 -0.349 0.000 2.612 202 F HA 0.334 4.862 4.527 0.001 0.000 0.389 202 F C 1.515 177.152 175.800 -0.271 0.000 1.055 202 F CA 0.785 58.562 58.000 -0.371 0.000 1.232 202 F CB -0.158 38.777 39.000 -0.107 0.000 1.044 202 F HN 0.426 nan 8.300 nan 0.000 0.560 203 G N 0.900 109.643 108.800 -0.095 0.000 2.234 203 G HA2 -0.353 3.608 3.960 0.001 0.000 0.235 203 G HA3 -0.353 3.608 3.960 0.001 0.000 0.235 203 G C 1.318 176.131 174.900 -0.145 0.000 0.997 203 G CA 0.462 45.508 45.100 -0.091 0.000 0.623 203 G HN 0.878 nan 8.290 nan 0.000 0.514 204 S N 0.598 116.153 115.700 -0.241 0.000 2.442 204 S HA 0.029 4.500 4.470 0.001 0.000 0.236 204 S C 1.392 175.862 174.600 -0.218 0.000 1.007 204 S CA 1.288 59.359 58.200 -0.216 0.000 0.965 204 S CB -0.210 62.837 63.200 -0.256 0.000 0.773 204 S HN 0.990 nan 8.310 nan 0.000 0.504 205 R N 0.631 120.976 120.500 -0.259 0.000 3.251 205 R HA -0.108 4.233 4.340 0.001 0.000 0.249 205 R C -1.923 174.210 176.300 -0.279 0.000 0.949 205 R CA 0.905 56.870 56.100 -0.224 0.000 0.645 205 R CB -2.602 27.616 30.300 -0.137 0.000 1.065 205 R HN 0.488 nan 8.270 nan 0.000 0.452 206 P HA -0.151 nan 4.420 nan 0.000 0.216 206 P C 1.408 178.425 177.300 -0.471 0.000 1.153 206 P CA 1.038 63.864 63.100 -0.455 0.000 0.844 206 P CB -0.152 31.244 31.700 -0.506 0.000 0.787 207 F N 2.058 121.773 119.950 -0.391 0.000 2.011 207 F HA -0.217 4.310 4.527 -0.001 0.000 0.296 207 F C 2.874 178.535 175.800 -0.233 0.000 1.144 207 F CA 2.137 59.683 58.000 -0.756 0.000 1.185 207 F CB -2.218 36.032 39.000 -1.250 0.000 0.961 207 F HN 0.007 nan 8.300 nan 0.000 0.485 208 S N 0.422 116.125 115.700 0.005 0.000 2.383 208 S HA -0.201 4.269 4.470 0.001 0.000 0.229 208 S C 2.098 176.726 174.600 0.046 0.000 1.030 208 S CA 1.134 59.371 58.200 0.063 0.000 1.002 208 S CB -0.735 62.464 63.200 -0.002 0.000 0.829 208 S HN 0.350 nan 8.310 nan 0.000 0.467 209 R N 1.362 121.850 120.500 -0.021 0.000 2.081 209 R HA 0.005 4.346 4.340 0.001 0.000 0.235 209 R C 2.793 179.102 176.300 0.016 0.000 1.131 209 R CA 1.283 57.371 56.100 -0.020 0.000 0.960 209 R CB -0.909 29.355 30.300 -0.059 0.000 0.856 209 R HN 0.594 nan 8.270 nan 0.000 0.436 210 A N 1.778 124.622 122.820 0.039 0.000 1.851 210 A HA -0.245 4.076 4.320 0.001 0.000 0.216 210 A C 1.832 179.490 177.584 0.125 0.000 1.195 210 A CA 1.785 53.880 52.037 0.097 0.000 0.622 210 A CB -0.654 18.465 19.000 0.198 0.000 0.831 210 A HN 0.277 nan 8.150 nan 0.000 0.444 211 N N 0.027 118.851 118.700 0.205 0.000 2.036 211 N HA -0.173 4.568 4.740 0.001 0.000 0.195 211 N C 1.686 177.244 175.510 0.080 0.000 1.037 211 N CA 1.800 54.947 53.050 0.162 0.000 0.855 211 N CB -0.533 38.094 38.487 0.233 0.000 1.033 211 N HN 0.688 nan 8.380 nan 0.000 0.423 212 E N 0.520 120.759 120.200 0.065 0.000 2.085 212 E HA -0.147 4.203 4.350 0.001 0.000 0.194 212 E C 2.164 178.776 176.600 0.021 0.000 0.994 212 E CA 0.682 57.102 56.400 0.033 0.000 0.801 212 E CB -0.225 29.487 29.700 0.019 0.000 0.743 212 E HN 0.315 nan 8.360 nan 0.000 0.453 213 L N 0.766 122.002 121.223 0.020 0.000 1.989 213 L HA -0.241 4.100 4.340 0.001 0.000 0.211 213 L C 2.587 179.461 176.870 0.007 0.000 1.071 213 L CA 1.072 55.918 54.840 0.010 0.000 0.749 213 L CB -0.493 41.571 42.059 0.007 0.000 0.890 213 L HN 0.169 nan 8.230 nan 0.000 0.431 214 L N -0.815 120.415 121.223 0.012 0.000 2.021 214 L HA -0.277 4.064 4.340 0.001 0.000 0.215 214 L C 2.494 179.362 176.870 -0.005 0.000 1.074 214 L CA 1.334 56.173 54.840 -0.001 0.000 0.760 214 L CB -0.594 41.462 42.059 -0.005 0.000 0.889 214 L HN 0.116 nan 8.230 nan 0.000 0.433 215 V N -0.246 119.670 119.914 0.003 0.000 2.358 215 V HA -0.179 3.942 4.120 0.001 0.000 0.246 215 V C 2.563 178.656 176.094 -0.002 0.000 1.047 215 V CA 1.838 64.138 62.300 0.000 0.000 1.035 215 V CB -1.293 30.534 31.823 0.007 0.000 0.658 215 V HN 0.587 nan 8.190 nan 0.000 0.452 216 G N -0.839 107.960 108.800 -0.000 0.000 2.470 216 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 216 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 216 G C 1.504 176.401 174.900 -0.005 0.000 1.121 216 G CA 0.661 45.760 45.100 -0.002 0.000 0.766 216 G HN 0.475 nan 8.290 nan 0.000 0.553 217 M N -0.120 119.475 119.600 -0.008 0.000 2.502 217 M HA 0.244 4.725 4.480 0.001 0.000 0.243 217 M C 1.705 177.997 176.300 -0.013 0.000 1.130 217 M CA 0.662 55.955 55.300 -0.011 0.000 1.055 217 M CB 0.661 33.252 32.600 -0.015 0.000 1.457 217 M HN 0.312 nan 8.290 nan 0.000 0.488 218 G N 0.964 109.757 108.800 -0.012 0.000 2.136 218 G HA2 -0.177 3.784 3.960 0.001 0.000 0.242 218 G HA3 -0.177 3.784 3.960 0.001 0.000 0.242 218 G C 0.006 174.895 174.900 -0.018 0.000 0.989 218 G CA 0.114 45.206 45.100 -0.013 0.000 0.682 218 G HN 0.646 nan 8.290 nan 0.000 0.522 219 A N -0.613 122.194 122.820 -0.021 0.000 2.269 219 A HA 0.809 5.129 4.320 0.001 0.000 0.327 219 A C 0.314 177.881 177.584 -0.029 0.000 1.112 219 A CA -0.515 51.505 52.037 -0.030 0.000 0.865 219 A CB 0.830 19.807 19.000 -0.039 0.000 1.227 219 A HN 0.198 nan 8.150 nan 0.000 0.498 220 E N 1.395 121.572 120.200 -0.039 0.000 2.373 220 E HA 0.317 4.667 4.350 0.001 0.000 0.267 220 E C -2.275 174.291 176.600 -0.055 0.000 1.032 220 E CA -1.680 54.695 56.400 -0.042 0.000 0.889 220 E CB 0.320 29.992 29.700 -0.048 0.000 0.984 220 E HN 0.389 nan 8.360 nan 0.000 0.425 221 P HA 0.197 nan 4.420 nan 0.000 0.278 221 P C 0.057 177.266 177.300 -0.152 0.000 1.238 221 P CA -0.555 62.511 63.100 -0.057 0.000 0.794 221 P CB 0.828 32.529 31.700 0.002 0.000 0.955 222 I N 2.624 123.013 120.570 -0.301 0.000 2.813 222 I HA -0.066 4.104 4.170 0.001 0.000 0.287 222 I C 1.842 177.629 176.117 -0.551 0.000 1.196 222 I CA 0.561 61.482 61.300 -0.632 0.000 1.421 222 I CB -0.204 36.961 38.000 -1.391 0.000 1.365 222 I HN 0.508 nan 8.210 nan 0.000 0.591 223 D N 4.282 124.431 120.400 -0.419 0.000 2.103 223 D HA -0.138 4.502 4.640 0.001 0.000 0.199 223 D C 0.533 176.847 176.300 0.023 0.000 0.978 223 D CA 0.679 54.597 54.000 -0.137 0.000 0.829 223 D CB 0.247 41.017 40.800 -0.052 0.000 0.981 223 D HN 0.547 nan 8.370 nan 0.000 0.464 224 W N -0.160 121.181 121.300 0.068 0.000 2.820 224 W HA -0.321 4.337 4.660 -0.002 0.000 0.185 224 W C 0.570 177.315 176.519 0.377 0.000 0.638 224 W CA 0.381 57.852 57.345 0.209 0.000 0.536 224 W CB -1.112 28.436 29.460 0.146 0.000 2.137 224 W HN 0.193 nan 8.180 nan 0.000 0.382 225 R N 0.347 121.336 120.500 0.815 0.000 1.955 225 R HA -0.175 4.165 4.340 0.001 0.000 0.380 225 R C -0.297 176.086 176.300 0.138 0.000 1.164 225 R CA 0.955 57.202 56.100 0.245 0.000 0.888 225 R CB -1.181 28.897 30.300 -0.370 0.000 2.758 225 R HN 0.765 nan 8.270 nan 0.000 0.488 226 L N 2.682 123.928 121.223 0.038 0.000 2.717 226 L HA 0.449 4.790 4.340 0.001 0.000 0.239 226 L C -1.094 175.686 176.870 -0.151 0.000 1.086 226 L CA -0.387 54.382 54.840 -0.119 0.000 0.897 226 L CB -1.383 40.486 42.059 -0.317 0.000 1.214 226 L HN 0.376 nan 8.230 nan 0.000 0.508 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 227 P CB 0.000 31.663 31.700 -0.062 0.000 0.726