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 3m5g_1_C DATA FIRST_RESID 11 DATA SEQUENCE DKICLGHHAV ANGTKVNTLT ERGIEVVNAT ETVETTNIKK IcTQGKRPTD DATA SEQUENCE LGQcGLLGTL IGPPQcDQFL EFSSDLIIER REGTDIcYPG RFTNEESLRQ DATA SEQUENCE ILRRSGGIGK ESMGFTYSGI RTNGATSAcT RSXGSSFYAE MKWLLSNNAA DATA SEQUENCE FPQMTKAYRN PRNKPALIIW GVHHSESVSE QTKLYGSGNK LITVRSSKYQ DATA SEQUENCE QSFTPNPGAR XXXXXXXXRI DFHWLLLDPN DTVTFTFNGA FIAPDRTSFF DATA SEQUENCE RXGESLGVQS DAPLDScRGD cFHSGGTIVS SLPFQNINSR TVGKcPRYVK DATA SEQUENCE QKSLLLATGM RNVPE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 -0.000 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 K N 0.487 120.887 120.400 -0.000 0.000 2.477 12 K HA 0.829 5.150 4.320 0.001 0.000 0.255 12 K C -1.162 175.438 176.600 0.000 0.000 0.952 12 K CA -0.998 55.289 56.287 0.000 0.000 0.826 12 K CB 2.740 35.240 32.500 0.000 0.000 1.331 12 K HN 0.360 nan 8.250 nan 0.000 0.437 13 I N 2.015 122.585 120.570 0.001 0.000 2.418 13 I HA 0.346 4.517 4.170 0.001 0.000 0.287 13 I C -1.381 174.737 176.117 0.002 0.000 1.008 13 I CA -0.598 60.703 61.300 0.001 0.000 1.104 13 I CB 1.070 39.070 38.000 0.001 0.000 1.264 13 I HN 0.804 nan 8.210 nan 0.000 0.438 14 C N 7.154 126.455 119.300 0.001 0.000 2.376 14 C HA 0.593 5.054 4.460 0.001 0.000 0.335 14 C C 0.009 175.002 174.990 0.005 0.000 1.229 14 C CA -0.694 58.326 59.018 0.003 0.000 1.867 14 C CB 1.052 28.791 27.740 -0.001 0.000 2.319 14 C HN 0.594 nan 8.230 nan 0.000 0.515 15 L N 2.505 123.735 121.223 0.012 0.000 2.334 15 L HA 0.854 5.195 4.340 0.001 0.000 0.275 15 L C 0.695 177.583 176.870 0.029 0.000 1.036 15 L CA 0.489 55.341 54.840 0.020 0.000 0.807 15 L CB 1.506 43.580 42.059 0.025 0.000 1.231 15 L HN 0.958 nan 8.230 nan 0.000 0.438 16 G N -0.223 108.599 108.800 0.038 0.000 2.554 16 G HA2 0.571 4.532 3.960 0.001 0.000 0.306 16 G HA3 0.571 4.532 3.960 0.001 0.000 0.306 16 G C -2.019 172.935 174.900 0.091 0.000 1.320 16 G CA -0.532 44.590 45.100 0.038 0.000 0.800 16 G HN 0.758 nan 8.290 nan 0.000 0.481 17 H N -2.157 116.939 119.070 0.043 0.000 2.977 17 H HA 0.743 5.300 4.556 0.000 0.000 0.350 17 H C -0.100 175.315 175.328 0.145 0.000 1.238 17 H CA -0.759 55.334 56.048 0.075 0.000 1.124 17 H CB 0.765 30.581 29.762 0.089 0.000 1.866 17 H HN 0.923 nan 8.280 nan 0.000 0.550 18 H N 0.595 119.723 119.070 0.098 0.000 2.603 18 H HA 0.778 5.335 4.556 0.001 0.000 0.370 18 H C -0.848 174.526 175.328 0.077 0.000 1.225 18 H CA -0.706 55.364 56.048 0.036 0.000 1.410 18 H CB 0.943 30.730 29.762 0.042 0.000 1.495 18 H HN 0.867 nan 8.280 nan 0.000 0.602 19 A N 1.424 124.211 122.820 -0.055 0.000 2.609 19 A HA 0.548 4.869 4.320 0.001 0.000 0.291 19 A C -0.820 176.687 177.584 -0.129 0.000 1.096 19 A CA -0.264 51.700 52.037 -0.121 0.000 0.684 19 A CB 1.525 20.498 19.000 -0.045 0.000 1.282 19 A HN 0.934 nan 8.150 nan 0.000 0.412 20 V N -1.879 117.965 119.914 -0.116 0.000 2.960 20 V HA 0.855 4.976 4.120 0.001 0.000 0.315 20 V C 1.025 177.091 176.094 -0.047 0.000 1.087 20 V CA -0.008 62.245 62.300 -0.078 0.000 0.982 20 V CB 0.958 32.730 31.823 -0.085 0.000 1.039 20 V HN 1.922 nan 8.190 nan 0.000 0.437 21 A N 1.942 124.742 122.820 -0.033 0.000 1.845 21 A HA 0.016 4.337 4.320 0.001 0.000 0.215 21 A C 0.995 178.566 177.584 -0.022 0.000 1.195 21 A CA 1.573 53.596 52.037 -0.023 0.000 0.616 21 A CB -0.797 18.193 19.000 -0.017 0.000 0.832 21 A HN 0.904 nan 8.150 nan 0.000 0.443 22 N N 0.583 119.270 118.700 -0.022 0.000 2.527 22 N HA 0.454 5.194 4.740 0.001 0.000 0.236 22 N C -0.035 175.461 175.510 -0.024 0.000 0.999 22 N CA 0.393 53.432 53.050 -0.019 0.000 0.935 22 N CB 1.126 39.604 38.487 -0.014 0.000 1.132 22 N HN 0.376 nan 8.380 nan 0.000 0.511 23 G N 0.204 108.990 108.800 -0.023 0.000 2.502 23 G HA2 0.469 4.430 3.960 0.001 0.000 0.305 23 G HA3 0.469 4.430 3.960 0.001 0.000 0.305 23 G C -0.434 174.456 174.900 -0.018 0.000 1.190 23 G CA -0.318 44.767 45.100 -0.025 0.000 0.933 23 G HN 0.288 nan 8.290 nan 0.000 0.503 24 T N 1.048 115.592 114.554 -0.016 0.000 2.795 24 T HA 0.350 4.701 4.350 0.001 0.000 0.282 24 T C 0.010 174.704 174.700 -0.010 0.000 0.980 24 T CA -0.508 61.585 62.100 -0.012 0.000 1.012 24 T CB 1.358 70.221 68.868 -0.009 0.000 0.936 24 T HN 0.339 nan 8.240 nan 0.000 0.457 25 K N 2.599 122.994 120.400 -0.010 0.000 2.339 25 K HA 0.491 4.812 4.320 0.001 0.000 0.286 25 K C 0.131 176.725 176.600 -0.010 0.000 1.050 25 K CA -0.499 55.782 56.287 -0.010 0.000 0.956 25 K CB 0.673 33.167 32.500 -0.010 0.000 0.990 25 K HN 0.502 nan 8.250 nan 0.000 0.475 26 V N -0.446 119.463 119.914 -0.010 0.000 3.158 26 V HA 0.528 4.649 4.120 0.001 0.000 0.311 26 V C -0.866 175.221 176.094 -0.012 0.000 1.181 26 V CA -1.248 61.046 62.300 -0.010 0.000 1.054 26 V CB 2.124 33.943 31.823 -0.007 0.000 1.085 26 V HN 0.580 nan 8.190 nan 0.000 0.446 27 N N 1.260 119.951 118.700 -0.014 0.000 2.361 27 N HA 0.766 5.507 4.740 0.001 0.000 0.302 27 N C -0.227 175.275 175.510 -0.014 0.000 1.074 27 N CA -0.034 53.006 53.050 -0.016 0.000 0.850 27 N CB 2.121 40.595 38.487 -0.022 0.000 1.228 27 N HN 1.143 nan 8.380 nan 0.000 0.491 28 T N -2.635 111.911 114.554 -0.013 0.000 2.724 28 T HA 0.469 4.820 4.350 0.001 0.000 0.274 28 T C 1.349 176.041 174.700 -0.013 0.000 0.984 28 T CA -0.735 61.358 62.100 -0.012 0.000 1.024 28 T CB 0.424 69.286 68.868 -0.010 0.000 1.320 28 T HN 0.215 nan 8.240 nan 0.000 0.555 29 L N 0.646 121.863 121.223 -0.011 0.000 2.217 29 L HA 0.064 4.405 4.340 0.001 0.000 0.211 29 L C 2.762 179.626 176.870 -0.011 0.000 1.107 29 L CA 1.583 56.416 54.840 -0.011 0.000 0.783 29 L CB -0.631 41.423 42.059 -0.009 0.000 0.919 29 L HN 1.001 nan 8.230 nan 0.000 0.442 30 T N -5.068 109.480 114.554 -0.010 0.000 2.990 30 T HA 0.215 4.566 4.350 0.001 0.000 0.250 30 T C 0.559 175.254 174.700 -0.009 0.000 1.041 30 T CA -0.233 61.862 62.100 -0.009 0.000 1.010 30 T CB 0.373 69.236 68.868 -0.008 0.000 1.003 30 T HN 0.170 nan 8.240 nan 0.000 0.499 31 E N 0.502 120.696 120.200 -0.010 0.000 2.340 31 E HA 0.543 4.893 4.350 0.001 0.000 0.273 31 E C -1.108 175.485 176.600 -0.012 0.000 0.891 31 E CA -0.946 55.448 56.400 -0.010 0.000 0.757 31 E CB 2.320 32.014 29.700 -0.009 0.000 1.231 31 E HN 0.127 nan 8.360 nan 0.000 0.439 32 R N 0.561 121.054 120.500 -0.012 0.000 2.387 32 R HA 0.459 4.799 4.340 0.001 0.000 0.314 32 R C 0.292 176.585 176.300 -0.012 0.000 0.958 32 R CA -0.249 55.843 56.100 -0.013 0.000 0.846 32 R CB 1.553 31.845 30.300 -0.014 0.000 1.147 32 R HN 0.876 nan 8.270 nan 0.000 0.447 33 G N 2.882 111.675 108.800 -0.012 0.000 2.176 33 G HA2 -0.281 3.680 3.960 0.001 0.000 0.252 33 G HA3 -0.281 3.680 3.960 0.001 0.000 0.252 33 G C 0.192 175.086 174.900 -0.009 0.000 1.024 33 G CA -0.023 45.071 45.100 -0.011 0.000 0.755 33 G HN 0.647 nan 8.290 nan 0.000 0.507 34 I N 0.160 120.724 120.570 -0.009 0.000 2.754 34 I HA 0.323 4.494 4.170 0.001 0.000 0.285 34 I C 0.651 176.763 176.117 -0.008 0.000 1.166 34 I CA -0.216 61.079 61.300 -0.008 0.000 1.417 34 I CB 0.635 38.630 38.000 -0.008 0.000 1.382 34 I HN 0.274 nan 8.210 nan 0.000 0.588 35 E N 6.679 126.874 120.200 -0.007 0.000 2.174 35 E HA 0.418 4.768 4.350 0.001 0.000 0.282 35 E C -1.077 175.517 176.600 -0.010 0.000 0.992 35 E CA -0.720 55.674 56.400 -0.009 0.000 0.803 35 E CB 1.306 31.001 29.700 -0.008 0.000 1.090 35 E HN 0.479 nan 8.360 nan 0.000 0.396 36 V N 1.209 121.116 119.914 -0.012 0.000 3.019 36 V HA 0.333 4.454 4.120 0.001 0.000 0.317 36 V C 1.038 177.117 176.094 -0.026 0.000 1.094 36 V CA -0.797 61.495 62.300 -0.014 0.000 1.000 36 V CB 1.413 33.231 31.823 -0.007 0.000 1.060 36 V HN 0.548 nan 8.190 nan 0.000 0.443 37 V N 0.787 120.678 119.914 -0.037 0.000 2.358 37 V HA 0.004 4.125 4.120 0.001 0.000 0.246 37 V C 0.914 176.982 176.094 -0.043 0.000 1.047 37 V CA 2.494 64.747 62.300 -0.078 0.000 1.035 37 V CB -0.951 30.780 31.823 -0.154 0.000 0.658 37 V HN 1.067 nan 8.190 nan 0.000 0.452 38 N N -1.667 117.026 118.700 -0.013 0.000 2.710 38 N HA 0.649 5.390 4.740 0.001 0.000 0.257 38 N C -1.359 174.154 175.510 0.005 0.000 1.327 38 N CA 0.325 53.375 53.050 -0.001 0.000 0.861 38 N CB 2.092 40.585 38.487 0.010 0.000 1.532 38 N HN 0.233 nan 8.380 nan 0.000 0.499 39 A N 0.177 123.000 122.820 0.004 0.000 2.606 39 A HA 0.781 5.102 4.320 0.001 0.000 0.293 39 A C -1.359 176.229 177.584 0.007 0.000 1.082 39 A CA -0.494 51.547 52.037 0.006 0.000 0.685 39 A CB 1.234 20.236 19.000 0.003 0.000 1.284 39 A HN 0.450 nan 8.150 nan 0.000 0.408 40 T N 1.093 115.653 114.554 0.010 0.000 2.861 40 T HA 0.512 4.863 4.350 0.001 0.000 0.287 40 T C -0.473 174.236 174.700 0.015 0.000 1.003 40 T CA -0.302 61.804 62.100 0.010 0.000 0.977 40 T CB 1.545 70.419 68.868 0.009 0.000 0.996 40 T HN 0.756 nan 8.240 nan 0.000 0.448 41 E N 1.533 121.742 120.200 0.014 0.000 2.384 41 E HA 0.169 4.520 4.350 0.001 0.000 0.266 41 E C 1.119 177.740 176.600 0.035 0.000 1.012 41 E CA 0.195 56.607 56.400 0.021 0.000 0.901 41 E CB 0.629 30.337 29.700 0.014 0.000 0.967 41 E HN 0.747 nan 8.360 nan 0.000 0.435 42 T N 0.181 114.774 114.554 0.065 0.000 2.971 42 T HA 0.208 4.559 4.350 0.001 0.000 0.252 42 T C 0.257 175.060 174.700 0.171 0.000 1.022 42 T CA -0.172 61.998 62.100 0.118 0.000 0.980 42 T CB 0.216 69.210 68.868 0.209 0.000 1.044 42 T HN 0.138 nan 8.240 nan 0.000 0.501 43 V N 2.610 122.596 119.914 0.120 0.000 2.370 43 V HA 0.525 4.646 4.120 0.001 0.000 0.279 43 V C -0.145 175.977 176.094 0.046 0.000 1.029 43 V CA -0.981 61.381 62.300 0.103 0.000 0.870 43 V CB 1.141 32.982 31.823 0.030 0.000 0.984 43 V HN 0.346 nan 8.190 nan 0.000 0.451 44 E N 3.485 123.710 120.200 0.040 0.000 2.290 44 E HA 0.303 4.653 4.350 0.001 0.000 0.277 44 E C 0.870 177.477 176.600 0.013 0.000 1.035 44 E CA 0.302 56.712 56.400 0.017 0.000 0.873 44 E CB 1.277 30.980 29.700 0.006 0.000 1.029 44 E HN 0.827 nan 8.360 nan 0.000 0.419 45 T N -0.578 113.982 114.554 0.011 0.000 3.004 45 T HA 0.143 4.494 4.350 0.001 0.000 0.266 45 T C 0.231 174.941 174.700 0.018 0.000 0.986 45 T CA -0.321 61.786 62.100 0.013 0.000 0.902 45 T CB 0.033 68.906 68.868 0.009 0.000 1.118 45 T HN 0.312 nan 8.240 nan 0.000 0.522 46 T N 4.229 118.793 114.554 0.016 0.000 2.738 46 T HA 0.387 4.738 4.350 0.001 0.000 0.294 46 T C -0.159 174.560 174.700 0.031 0.000 0.914 46 T CA -0.398 61.714 62.100 0.021 0.000 1.052 46 T CB 0.380 69.256 68.868 0.014 0.000 0.897 46 T HN 0.360 nan 8.240 nan 0.000 0.522 47 N N 2.942 121.672 118.700 0.050 0.000 2.508 47 N HA 0.371 5.111 4.740 0.001 0.000 0.285 47 N C -0.821 174.732 175.510 0.072 0.000 1.144 47 N CA -0.687 52.415 53.050 0.088 0.000 0.978 47 N CB 0.579 39.144 38.487 0.131 0.000 1.180 47 N HN 0.481 nan 8.380 nan 0.000 0.484 48 I N 2.445 123.063 120.570 0.081 0.000 2.354 48 I HA 0.200 4.371 4.170 0.001 0.000 0.286 48 I C 0.597 176.740 176.117 0.044 0.000 1.007 48 I CA -0.565 60.765 61.300 0.051 0.000 1.167 48 I CB 1.417 39.438 38.000 0.037 0.000 1.320 48 I HN 0.423 nan 8.210 nan 0.000 0.458 49 K N 6.434 126.851 120.400 0.028 0.000 3.077 49 K HA 0.139 4.460 4.320 0.001 0.000 0.269 49 K C -0.408 176.188 176.600 -0.007 0.000 0.973 49 K CA 0.289 56.579 56.287 0.004 0.000 1.162 49 K CB -0.208 32.297 32.500 0.008 0.000 1.079 49 K HN 0.492 nan 8.250 nan 0.000 0.456 50 K N 0.676 121.078 120.400 0.004 0.000 2.508 50 K HA 0.372 4.692 4.320 0.001 0.000 0.260 50 K C -0.758 175.872 176.600 0.051 0.000 0.949 50 K CA -0.919 55.377 56.287 0.015 0.000 0.834 50 K CB 1.967 34.482 32.500 0.026 0.000 1.365 50 K HN -0.097 nan 8.250 nan 0.000 0.437 51 I N 2.131 122.730 120.570 0.049 0.000 2.308 51 I HA 0.082 4.253 4.170 0.001 0.000 0.293 51 I C 0.023 176.225 176.117 0.142 0.000 1.078 51 I CA -0.573 60.794 61.300 0.111 0.000 1.292 51 I CB 0.005 37.981 38.000 -0.040 0.000 1.423 51 I HN 0.560 nan 8.210 nan 0.000 0.493 52 c N 5.535 124.303 118.600 0.279 0.000 2.520 52 c HA 0.191 4.762 4.570 0.001 0.000 0.369 52 c C 1.760 175.986 174.090 0.226 0.000 1.244 52 c CA -0.284 56.166 56.329 0.202 0.000 1.677 52 c CB -0.807 41.791 42.510 0.146 0.000 2.324 52 c HN 0.847 nan 8.230 nan 0.000 0.557 53 T N -0.118 114.501 114.554 0.109 0.000 3.129 53 T HA 0.093 4.444 4.350 0.001 0.000 0.267 53 T C 0.307 175.042 174.700 0.058 0.000 1.018 53 T CA -0.115 62.025 62.100 0.067 0.000 0.903 53 T CB -0.054 68.819 68.868 0.008 0.000 1.067 53 T HN 0.752 nan 8.240 nan 0.000 0.549 54 Q N 0.789 120.628 119.800 0.064 0.000 2.330 54 Q HA 0.385 4.726 4.340 0.001 0.000 0.279 54 Q C 1.401 177.430 176.000 0.049 0.000 1.024 54 Q CA 1.275 57.105 55.803 0.046 0.000 0.900 54 Q CB 0.013 28.775 28.738 0.039 0.000 1.221 54 Q HN 0.654 nan 8.270 nan 0.000 0.396 55 G N 3.138 111.960 108.800 0.036 0.000 2.234 55 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 55 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 55 G C -0.159 174.763 174.900 0.036 0.000 0.987 55 G CA 0.287 45.407 45.100 0.034 0.000 0.625 55 G HN 0.526 nan 8.290 nan 0.000 0.532 56 K N 0.088 120.511 120.400 0.039 0.000 2.123 56 K HA 0.595 4.915 4.320 0.001 0.000 0.248 56 K C 0.119 176.731 176.600 0.020 0.000 0.969 56 K CA -0.842 55.464 56.287 0.031 0.000 0.882 56 K CB 1.267 33.786 32.500 0.032 0.000 1.080 56 K HN 0.243 nan 8.250 nan 0.000 0.441 57 R N 2.127 122.637 120.500 0.018 0.000 2.278 57 R HA 0.259 4.600 4.340 0.001 0.000 0.322 57 R C -2.278 174.033 176.300 0.018 0.000 1.058 57 R CA -1.603 54.510 56.100 0.022 0.000 0.991 57 R CB 0.760 31.078 30.300 0.030 0.000 1.140 57 R HN 0.340 nan 8.270 nan 0.000 0.518 58 P HA 0.210 nan 4.420 nan 0.000 0.287 58 P C -0.728 176.575 177.300 0.005 0.000 1.270 58 P CA -0.568 62.519 63.100 -0.023 0.000 0.844 58 P CB 1.715 33.385 31.700 -0.050 0.000 1.068 59 T N 1.346 115.884 114.554 -0.027 0.000 2.864 59 T HA 0.203 4.553 4.350 0.001 0.000 0.310 59 T C -0.822 173.786 174.700 -0.152 0.000 1.040 59 T CA -0.073 62.005 62.100 -0.035 0.000 0.977 59 T CB 0.051 68.895 68.868 -0.040 0.000 0.976 59 T HN 0.287 nan 8.240 nan 0.000 0.459 60 D N 3.474 123.815 120.400 -0.098 0.000 2.411 60 D HA 0.221 4.862 4.640 0.001 0.000 0.225 60 D C 1.043 177.186 176.300 -0.261 0.000 1.156 60 D CA -0.493 53.417 54.000 -0.150 0.000 0.874 60 D CB 0.627 41.387 40.800 -0.066 0.000 1.034 60 D HN 0.404 nan 8.370 nan 0.000 0.502 61 L N 3.167 124.098 121.223 -0.487 0.000 2.376 61 L HA 0.110 4.451 4.340 0.001 0.000 0.219 61 L C 1.990 178.561 176.870 -0.498 0.000 1.133 61 L CA 0.561 54.881 54.840 -0.866 0.000 0.816 61 L CB -0.622 40.955 42.059 -0.803 0.000 0.933 61 L HN 0.711 nan 8.230 nan 0.000 0.449 62 G N 0.028 108.679 108.800 -0.249 0.000 2.665 62 G HA2 -0.429 3.532 3.960 0.001 0.000 0.326 62 G HA3 -0.429 3.532 3.960 0.001 0.000 0.326 62 G C 0.881 175.712 174.900 -0.116 0.000 1.231 62 G CA 0.609 45.637 45.100 -0.120 0.000 0.992 62 G HN 0.285 nan 8.290 nan 0.000 0.549 63 Q N -0.267 119.499 119.800 -0.056 0.000 2.369 63 Q HA 0.023 4.364 4.340 0.001 0.000 0.206 63 Q C 1.720 177.680 176.000 -0.066 0.000 0.963 63 Q CA 0.937 56.714 55.803 -0.044 0.000 0.894 63 Q CB -0.370 28.366 28.738 -0.004 0.000 0.965 63 Q HN 0.612 nan 8.270 nan 0.000 0.475 64 c N 1.848 120.383 118.600 -0.109 0.000 2.482 64 c HA 0.608 5.179 4.570 0.001 0.000 0.378 64 c C 0.982 174.933 174.090 -0.231 0.000 1.284 64 c CA -0.794 55.450 56.329 -0.141 0.000 1.826 64 c CB -0.357 42.071 42.510 -0.136 0.000 2.473 64 c HN 0.435 nan 8.230 nan 0.000 0.562 65 G N 5.234 113.937 108.800 -0.163 0.000 2.432 65 G HA2 0.358 4.319 3.960 0.001 0.000 0.257 65 G HA3 0.358 4.319 3.960 0.001 0.000 0.257 65 G C 0.554 175.309 174.900 -0.242 0.000 1.238 65 G CA -0.470 44.520 45.100 -0.184 0.000 0.838 65 G HN 0.961 nan 8.290 nan 0.000 0.547 66 L N 2.254 123.311 121.223 -0.277 0.000 2.043 66 L HA -0.107 4.234 4.340 0.001 0.000 0.212 66 L C 2.593 179.288 176.870 -0.291 0.000 1.075 66 L CA 1.631 56.291 54.840 -0.300 0.000 0.752 66 L CB -0.385 41.508 42.059 -0.276 0.000 0.891 66 L HN 0.603 nan 8.230 nan 0.000 0.432 67 L N -1.348 119.655 121.223 -0.367 0.000 2.291 67 L HA -0.017 4.324 4.340 0.001 0.000 0.214 67 L C 2.449 179.087 176.870 -0.386 0.000 1.120 67 L CA 0.775 55.266 54.840 -0.582 0.000 0.799 67 L CB -1.273 40.171 42.059 -1.025 0.000 0.925 67 L HN 0.430 nan 8.230 nan 0.000 0.446 68 G N 0.274 108.952 108.800 -0.203 0.000 2.448 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 68 G C 1.700 176.567 174.900 -0.056 0.000 1.127 68 G CA 1.248 46.298 45.100 -0.083 0.000 0.766 68 G HN 0.459 nan 8.290 nan 0.000 0.552 69 T N -0.656 113.860 114.554 -0.063 0.000 2.977 69 T HA 0.057 4.408 4.350 0.001 0.000 0.271 69 T C 2.252 176.977 174.700 0.042 0.000 1.105 69 T CA 0.910 63.039 62.100 0.049 0.000 1.116 69 T CB -0.164 68.794 68.868 0.149 0.000 0.878 69 T HN 0.240 nan 8.240 nan 0.000 0.509 70 L N 0.189 121.381 121.223 -0.051 0.000 2.249 70 L HA 0.330 4.671 4.340 0.001 0.000 0.207 70 L C 2.543 179.358 176.870 -0.092 0.000 1.090 70 L CA 0.709 55.508 54.840 -0.068 0.000 0.802 70 L CB -0.267 41.713 42.059 -0.132 0.000 0.947 70 L HN 0.385 nan 8.230 nan 0.000 0.453 71 I N -3.974 116.507 120.570 -0.149 0.000 3.616 71 I HA 0.434 4.605 4.170 0.001 0.000 0.296 71 I C 1.072 177.156 176.117 -0.057 0.000 1.226 71 I CA 0.490 61.633 61.300 -0.262 0.000 1.394 71 I CB 0.115 37.625 38.000 -0.817 0.000 1.171 71 I HN 0.127 nan 8.210 nan 0.000 0.442 72 G N 3.557 112.373 108.800 0.027 0.000 2.520 72 G HA2 -0.123 3.838 3.960 0.001 0.000 0.264 72 G HA3 -0.123 3.838 3.960 0.001 0.000 0.264 72 G C -2.543 172.421 174.900 0.107 0.000 1.140 72 G CA -0.293 44.854 45.100 0.079 0.000 1.012 72 G HN 0.351 nan 8.290 nan 0.000 0.511 73 P HA 0.245 nan 4.420 nan 0.000 0.274 73 P C -1.589 175.701 177.300 -0.016 0.000 1.246 73 P CA -1.495 61.595 63.100 -0.017 0.000 0.795 73 P CB 0.932 32.661 31.700 0.049 0.000 1.006 74 P HA -0.253 nan 4.420 nan 0.000 0.219 74 P C 1.520 178.825 177.300 0.009 0.000 1.158 74 P CA 2.077 65.166 63.100 -0.019 0.000 0.895 74 P CB -0.362 31.322 31.700 -0.027 0.000 0.792 75 Q N -1.847 117.963 119.800 0.017 0.000 2.234 75 Q HA -0.131 4.210 4.340 0.001 0.000 0.206 75 Q C 1.689 177.743 176.000 0.090 0.000 0.980 75 Q CA 1.394 57.221 55.803 0.039 0.000 0.869 75 Q CB -1.143 27.609 28.738 0.024 0.000 0.912 75 Q HN 0.304 nan 8.270 nan 0.000 0.436 76 c N 0.428 119.082 118.600 0.090 0.000 3.038 76 c HA 0.155 4.726 4.570 0.001 0.000 0.279 76 c C 1.082 175.250 174.090 0.129 0.000 1.276 76 c CA -0.666 55.760 56.329 0.162 0.000 1.697 76 c CB -0.330 42.242 42.510 0.102 0.000 2.032 76 c HN 0.428 nan 8.230 nan 0.000 0.636 77 D N 1.439 121.871 120.400 0.052 0.000 2.271 77 D HA -0.129 4.512 4.640 0.001 0.000 0.207 77 D C 2.054 178.318 176.300 -0.060 0.000 0.983 77 D CA 1.241 55.245 54.000 0.006 0.000 0.878 77 D CB -0.084 40.711 40.800 -0.008 0.000 0.920 77 D HN 0.549 nan 8.370 nan 0.000 0.479 78 Q N -1.031 118.675 119.800 -0.157 0.000 2.432 78 Q HA 0.029 4.370 4.340 0.001 0.000 0.205 78 Q C 0.802 176.402 176.000 -0.666 0.000 0.945 78 Q CA 0.411 55.927 55.803 -0.477 0.000 0.924 78 Q CB 0.063 28.348 28.738 -0.756 0.000 1.016 78 Q HN 0.420 nan 8.270 nan 0.000 0.503 79 F N -0.602 119.352 119.950 0.008 0.000 2.775 79 F HA 0.246 4.774 4.527 0.001 0.000 0.313 79 F C 1.421 177.314 175.800 0.155 0.000 1.121 79 F CA -0.255 57.772 58.000 0.044 0.000 1.206 79 F CB 0.207 39.126 39.000 -0.135 0.000 1.052 79 F HN -0.128 nan 8.300 nan 0.000 0.524 80 L N 0.134 121.478 121.223 0.201 0.000 2.079 80 L HA -0.126 4.215 4.340 0.001 0.000 0.210 80 L C 0.198 177.172 176.870 0.175 0.000 1.081 80 L CA 1.696 56.632 54.840 0.160 0.000 0.752 80 L CB -0.267 41.842 42.059 0.083 0.000 0.896 80 L HN 0.158 nan 8.230 nan 0.000 0.433 81 E N -0.213 120.090 120.200 0.171 0.000 2.255 81 E HA 0.405 4.756 4.350 0.001 0.000 0.256 81 E C -1.233 175.487 176.600 0.201 0.000 0.887 81 E CA -0.422 56.052 56.400 0.123 0.000 0.782 81 E CB 1.575 31.308 29.700 0.056 0.000 1.214 81 E HN 0.054 nan 8.360 nan 0.000 0.417 82 F N -0.355 119.643 119.950 0.081 0.000 2.603 82 F HA 0.777 5.305 4.527 0.001 0.000 0.317 82 F C -0.550 175.288 175.800 0.063 0.000 1.066 82 F CA -1.124 56.933 58.000 0.095 0.000 0.941 82 F CB 2.078 41.194 39.000 0.194 0.000 1.291 82 F HN 0.204 nan 8.300 nan 0.000 0.472 83 S N 1.832 117.616 115.700 0.140 0.000 2.779 83 S HA 0.737 5.208 4.470 0.001 0.000 0.293 83 S C -1.241 173.429 174.600 0.117 0.000 1.150 83 S CA 0.036 58.249 58.200 0.021 0.000 1.057 83 S CB 0.534 63.737 63.200 0.004 0.000 1.021 83 S HN 1.342 nan 8.310 nan 0.000 0.485 84 S N 2.677 118.442 115.700 0.107 0.000 2.596 84 S HA 0.510 4.981 4.470 0.001 0.000 0.270 84 S C -0.745 173.882 174.600 0.045 0.000 1.155 84 S CA -0.670 57.589 58.200 0.098 0.000 0.827 84 S CB 1.283 64.571 63.200 0.147 0.000 1.130 84 S HN 0.603 nan 8.310 nan 0.000 0.467 85 D N -0.347 120.066 120.400 0.022 0.000 2.398 85 D HA 0.415 5.056 4.640 0.001 0.000 0.210 85 D C -0.151 176.134 176.300 -0.024 0.000 1.094 85 D CA -0.143 53.858 54.000 0.002 0.000 0.839 85 D CB 0.284 41.089 40.800 0.009 0.000 0.963 85 D HN 0.293 nan 8.370 nan 0.000 0.506 86 L N 1.036 122.233 121.223 -0.043 0.000 2.568 86 L HA 0.423 4.764 4.340 0.001 0.000 0.262 86 L C -1.798 174.994 176.870 -0.129 0.000 0.980 86 L CA -0.636 54.129 54.840 -0.125 0.000 0.882 86 L CB 1.428 43.370 42.059 -0.195 0.000 1.198 86 L HN -0.018 nan 8.230 nan 0.000 0.425 87 I N 5.604 126.094 120.570 -0.132 0.000 2.304 87 I HA 0.358 4.529 4.170 0.001 0.000 0.291 87 I C -0.556 175.433 176.117 -0.213 0.000 1.018 87 I CA -0.331 60.873 61.300 -0.159 0.000 1.260 87 I CB 1.214 39.142 38.000 -0.120 0.000 1.390 87 I HN 0.431 nan 8.210 nan 0.000 0.475 88 I N 6.656 127.083 120.570 -0.237 0.000 2.328 88 I HA 0.222 4.393 4.170 0.001 0.000 0.287 88 I C 0.220 176.192 176.117 -0.242 0.000 1.012 88 I CA -0.181 60.982 61.300 -0.227 0.000 1.195 88 I CB 0.694 38.571 38.000 -0.205 0.000 1.350 88 I HN 0.497 nan 8.210 nan 0.000 0.464 89 E N 6.143 126.215 120.200 -0.214 0.000 2.313 89 E HA 0.417 4.768 4.350 0.001 0.000 0.276 89 E C -0.346 176.153 176.600 -0.167 0.000 1.031 89 E CA -0.770 55.505 56.400 -0.209 0.000 0.857 89 E CB 1.095 30.686 29.700 -0.182 0.000 1.040 89 E HN 0.304 nan 8.360 nan 0.000 0.408 90 R N 1.935 122.337 120.500 -0.164 0.000 2.732 90 R HA 0.262 4.603 4.340 0.001 0.000 0.278 90 R C 0.891 177.130 176.300 -0.101 0.000 0.976 90 R CA -0.632 55.395 56.100 -0.123 0.000 0.963 90 R CB 0.859 31.088 30.300 -0.118 0.000 1.150 90 R HN 0.546 nan 8.270 nan 0.000 0.478 91 R N 1.372 121.825 120.500 -0.078 0.000 2.105 91 R HA -0.145 4.196 4.340 0.001 0.000 0.239 91 R C 1.293 177.559 176.300 -0.058 0.000 1.135 91 R CA 1.960 58.022 56.100 -0.062 0.000 0.967 91 R CB 0.215 30.486 30.300 -0.049 0.000 0.861 91 R HN 0.592 nan 8.270 nan 0.000 0.442 92 E N -0.000 120.165 120.200 -0.058 0.000 2.445 92 E HA 0.022 4.373 4.350 0.001 0.000 0.189 92 E C 0.105 176.671 176.600 -0.057 0.000 1.069 92 E CA 0.281 56.652 56.400 -0.049 0.000 0.871 92 E CB 0.068 29.744 29.700 -0.039 0.000 0.991 92 E HN 0.306 nan 8.360 nan 0.000 0.481 93 G N 0.565 109.317 108.800 -0.080 0.000 2.398 93 G HA2 0.293 4.254 3.960 0.001 0.000 0.246 93 G HA3 0.293 4.254 3.960 0.001 0.000 0.246 93 G C -0.654 174.202 174.900 -0.073 0.000 1.289 93 G CA 0.021 45.062 45.100 -0.098 0.000 0.869 93 G HN 0.089 nan 8.290 nan 0.000 0.543 94 T N 1.770 116.289 114.554 -0.058 0.000 2.886 94 T HA 0.288 4.639 4.350 0.001 0.000 0.292 94 T C 0.144 174.834 174.700 -0.016 0.000 1.012 94 T CA -0.591 61.494 62.100 -0.025 0.000 0.982 94 T CB 2.171 71.037 68.868 -0.004 0.000 1.018 94 T HN 0.458 nan 8.240 nan 0.000 0.451 95 D N 1.185 121.591 120.400 0.009 0.000 2.240 95 D HA 0.125 4.765 4.640 0.001 0.000 0.206 95 D C 0.769 177.141 176.300 0.120 0.000 0.963 95 D CA 0.852 54.874 54.000 0.036 0.000 0.863 95 D CB 0.393 41.231 40.800 0.064 0.000 0.973 95 D HN 0.573 nan 8.370 nan 0.000 0.501 96 I N -2.216 118.443 120.570 0.150 0.000 3.042 96 I HA 0.321 4.492 4.170 0.001 0.000 0.310 96 I C 0.856 177.085 176.117 0.187 0.000 1.117 96 I CA -1.042 60.416 61.300 0.264 0.000 1.003 96 I CB 1.783 39.950 38.000 0.277 0.000 1.228 96 I HN -0.153 nan 8.210 nan 0.000 0.443 97 c N -0.094 118.621 118.600 0.193 0.000 2.341 97 c HA 0.360 4.931 4.570 0.001 0.000 0.372 97 c C 0.914 175.081 174.090 0.129 0.000 1.430 97 c CA -0.059 56.309 56.329 0.065 0.000 2.316 97 c CB -0.869 41.595 42.510 -0.076 0.000 2.416 97 c HN 0.730 nan 8.230 nan 0.000 0.583 98 Y N 4.097 124.440 120.300 0.072 0.000 2.411 98 Y HA 0.453 5.004 4.550 0.001 0.000 0.333 98 Y C -2.303 173.680 175.900 0.139 0.000 1.186 98 Y CA -1.812 56.361 58.100 0.121 0.000 1.381 98 Y CB 0.140 38.697 38.460 0.160 0.000 1.273 98 Y HN 0.172 nan 8.280 nan 0.000 0.546 99 P HA 0.271 nan 4.420 nan 0.000 0.265 99 P C -0.373 176.928 177.300 0.003 0.000 1.187 99 P CA 0.935 63.946 63.100 -0.148 0.000 0.766 99 P CB 0.490 32.019 31.700 -0.285 0.000 0.820 100 G N 0.973 109.783 108.800 0.016 0.000 2.369 100 G HA2 0.438 4.399 3.960 0.001 0.000 0.293 100 G HA3 0.438 4.399 3.960 0.001 0.000 0.293 100 G C -1.716 173.195 174.900 0.018 0.000 1.301 100 G CA -0.740 44.360 45.100 0.001 0.000 0.913 100 G HN 0.797 nan 8.290 nan 0.000 0.540 101 R N -1.872 118.607 120.500 -0.035 0.000 2.747 101 R HA 0.737 5.078 4.340 0.001 0.000 0.272 101 R C -1.728 174.529 176.300 -0.072 0.000 1.032 101 R CA -1.097 55.022 56.100 0.030 0.000 0.896 101 R CB 0.707 31.038 30.300 0.052 0.000 1.253 101 R HN 0.449 nan 8.270 nan 0.000 0.461 102 F N 1.302 121.260 119.950 0.014 0.000 2.404 102 F HA 0.319 4.847 4.527 0.002 0.000 0.339 102 F C 0.759 176.588 175.800 0.048 0.000 1.105 102 F CA -0.167 57.844 58.000 0.017 0.000 1.087 102 F CB 2.049 41.052 39.000 0.005 0.000 1.143 102 F HN 0.566 nan 8.300 nan 0.000 0.491 103 T N -0.185 114.484 114.554 0.191 0.000 2.919 103 T HA 0.178 4.529 4.350 0.001 0.000 0.302 103 T C 0.188 175.122 174.700 0.390 0.000 1.031 103 T CA -0.622 61.614 62.100 0.227 0.000 1.127 103 T CB 0.310 69.315 68.868 0.228 0.000 0.952 103 T HN 0.638 nan 8.240 nan 0.000 0.540 104 N N 0.835 119.714 118.700 0.298 0.000 2.727 104 N HA -0.202 4.539 4.740 0.001 0.000 0.249 104 N C 1.000 176.743 175.510 0.388 0.000 1.048 104 N CA 1.073 54.330 53.050 0.345 0.000 0.714 104 N CB -1.148 37.562 38.487 0.372 0.000 0.959 104 N HN 0.965 nan 8.380 nan 0.000 0.544 105 E N -0.581 119.773 120.200 0.256 0.000 2.097 105 E HA -0.287 4.063 4.350 0.001 0.000 0.196 105 E C 1.448 178.046 176.600 -0.003 0.000 1.000 105 E CA 1.455 57.925 56.400 0.116 0.000 0.804 105 E CB -0.150 29.613 29.700 0.106 0.000 0.740 105 E HN 0.478 nan 8.360 nan 0.000 0.454 106 E N 1.008 121.232 120.200 0.040 0.000 2.107 106 E HA -0.053 4.298 4.350 0.001 0.000 0.191 106 E C 2.034 178.638 176.600 0.007 0.000 0.982 106 E CA 1.165 57.565 56.400 -0.001 0.000 0.809 106 E CB -0.133 29.576 29.700 0.015 0.000 0.756 106 E HN 0.205 nan 8.360 nan 0.000 0.459 107 S N 0.182 115.939 115.700 0.096 0.000 2.370 107 S HA -0.156 4.315 4.470 0.001 0.000 0.226 107 S C 1.688 176.303 174.600 0.025 0.000 1.033 107 S CA 1.088 59.376 58.200 0.146 0.000 1.011 107 S CB -0.359 63.040 63.200 0.331 0.000 0.852 107 S HN 0.255 nan 8.310 nan 0.000 0.457 108 L N 1.885 123.031 121.223 -0.130 0.000 2.056 108 L HA 0.016 4.357 4.340 0.001 0.000 0.207 108 L C 2.255 178.886 176.870 -0.397 0.000 1.078 108 L CA 1.624 56.118 54.840 -0.577 0.000 0.749 108 L CB -0.484 40.978 42.059 -0.995 0.000 0.901 108 L HN 0.136 nan 8.230 nan 0.000 0.433 109 R N -1.040 119.287 120.500 -0.288 0.000 2.081 109 R HA -0.183 4.158 4.340 0.001 0.000 0.235 109 R C 2.233 178.420 176.300 -0.188 0.000 1.131 109 R CA 1.832 57.788 56.100 -0.241 0.000 0.960 109 R CB -0.339 29.848 30.300 -0.188 0.000 0.856 109 R HN 0.546 nan 8.270 nan 0.000 0.436 110 Q N 0.382 120.101 119.800 -0.135 0.000 2.119 110 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 110 Q C 2.240 178.165 176.000 -0.126 0.000 0.972 110 Q CA 1.477 57.221 55.803 -0.099 0.000 0.847 110 Q CB -0.121 28.592 28.738 -0.043 0.000 0.903 110 Q HN 0.521 nan 8.270 nan 0.000 0.433 111 I N -2.664 117.818 120.570 -0.147 0.000 2.617 111 I HA -0.137 4.033 4.170 0.001 0.000 0.256 111 I C 1.833 177.703 176.117 -0.412 0.000 1.167 111 I CA 0.920 62.106 61.300 -0.189 0.000 1.469 111 I CB -0.213 37.754 38.000 -0.055 0.000 1.098 111 I HN 0.089 nan 8.210 nan 0.000 0.436 112 L N 0.847 121.849 121.223 -0.369 0.000 2.109 112 L HA -0.020 4.321 4.340 0.001 0.000 0.207 112 L C 2.892 179.595 176.870 -0.278 0.000 1.086 112 L CA 1.084 55.688 54.840 -0.393 0.000 0.760 112 L CB -0.473 41.434 42.059 -0.254 0.000 0.910 112 L HN 0.168 nan 8.230 nan 0.000 0.437 113 R N 0.356 120.732 120.500 -0.206 0.000 2.159 113 R HA -0.170 4.171 4.340 0.001 0.000 0.237 113 R C 1.905 178.121 176.300 -0.140 0.000 1.131 113 R CA 1.373 57.385 56.100 -0.146 0.000 0.982 113 R CB -0.179 30.046 30.300 -0.126 0.000 0.868 113 R HN 0.477 nan 8.270 nan 0.000 0.453 114 R N -0.116 120.272 120.500 -0.187 0.000 2.432 114 R HA 0.125 4.466 4.340 0.001 0.000 0.260 114 R C 1.378 177.542 176.300 -0.226 0.000 0.935 114 R CA 0.662 56.666 56.100 -0.159 0.000 1.080 114 R CB 0.287 30.519 30.300 -0.114 0.000 1.155 114 R HN 0.018 nan 8.270 nan 0.000 0.531 115 S N 0.447 115.916 115.700 -0.385 0.000 2.447 115 S HA 0.029 4.500 4.470 0.001 0.000 0.233 115 S C 1.609 176.063 174.600 -0.243 0.000 1.006 115 S CA 0.677 58.538 58.200 -0.565 0.000 0.957 115 S CB -0.270 62.314 63.200 -1.027 0.000 0.773 115 S HN 0.637 nan 8.310 nan 0.000 0.507 116 G N 0.519 109.222 108.800 -0.161 0.000 2.143 116 G HA2 0.251 4.212 3.960 0.001 0.000 0.248 116 G HA3 0.251 4.212 3.960 0.001 0.000 0.248 116 G C 0.929 175.737 174.900 -0.154 0.000 0.991 116 G CA 0.189 45.233 45.100 -0.094 0.000 0.689 116 G HN 1.950 nan 8.290 nan 0.000 0.522 117 G N -1.142 107.475 108.800 -0.306 0.000 2.661 117 G HA2 0.325 4.286 3.960 0.001 0.000 0.685 117 G HA3 0.325 4.286 3.960 0.001 0.000 0.685 117 G C -0.192 174.361 174.900 -0.579 0.000 1.298 117 G CA -0.136 44.461 45.100 -0.838 0.000 0.855 117 G HN 1.985 nan 8.290 nan 0.000 0.560 118 I N -1.890 118.231 120.570 -0.749 0.000 2.569 118 I HA 0.883 5.054 4.170 0.001 0.000 0.296 118 I C 0.513 176.557 176.117 -0.123 0.000 1.028 118 I CA -0.763 60.401 61.300 -0.227 0.000 1.082 118 I CB 2.271 40.210 38.000 -0.102 0.000 1.264 118 I HN 1.165 nan 8.210 nan 0.000 0.429 119 G N 4.268 113.082 108.800 0.022 0.000 2.416 119 G HA2 0.514 4.474 3.960 0.001 0.000 0.329 119 G HA3 0.514 4.474 3.960 0.001 0.000 0.329 119 G C -0.920 174.053 174.900 0.122 0.000 1.173 119 G CA -0.756 44.382 45.100 0.063 0.000 0.929 119 G HN 0.544 nan 8.290 nan 0.000 0.475 120 K N 1.060 121.517 120.400 0.095 0.000 2.182 120 K HA 0.426 4.747 4.320 0.001 0.000 0.262 120 K C -0.774 175.900 176.600 0.122 0.000 0.957 120 K CA -0.480 55.863 56.287 0.094 0.000 0.842 120 K CB 2.785 35.315 32.500 0.051 0.000 1.099 120 K HN 0.681 nan 8.250 nan 0.000 0.438 121 E N 0.633 120.921 120.200 0.147 0.000 2.272 121 E HA 0.158 4.509 4.350 0.001 0.000 0.269 121 E C -1.233 175.396 176.600 0.047 0.000 0.877 121 E CA -0.409 56.080 56.400 0.149 0.000 0.755 121 E CB 1.953 31.851 29.700 0.330 0.000 1.192 121 E HN 0.444 nan 8.360 nan 0.000 0.422 122 S N 3.504 119.217 115.700 0.022 0.000 2.549 122 S HA 0.097 4.568 4.470 0.001 0.000 0.279 122 S C 0.971 175.499 174.600 -0.120 0.000 1.321 122 S CA -0.029 58.144 58.200 -0.045 0.000 1.054 122 S CB 0.454 63.650 63.200 -0.008 0.000 0.899 122 S HN 0.663 nan 8.310 nan 0.000 0.497 123 M N 3.954 123.348 119.600 -0.343 0.000 2.541 123 M HA 0.180 4.661 4.480 0.001 0.000 0.252 123 M C 1.411 177.458 176.300 -0.421 0.000 1.125 123 M CA 0.672 55.575 55.300 -0.662 0.000 1.091 123 M CB -0.217 31.662 32.600 -1.203 0.000 1.420 123 M HN 0.984 nan 8.290 nan 0.000 0.486 124 G N 1.630 110.292 108.800 -0.230 0.000 2.298 124 G HA2 -0.255 3.706 3.960 0.001 0.000 0.287 124 G HA3 -0.255 3.706 3.960 0.001 0.000 0.287 124 G C -0.305 174.638 174.900 0.072 0.000 1.075 124 G CA -0.373 44.705 45.100 -0.037 0.000 0.960 124 G HN 0.469 nan 8.290 nan 0.000 0.502 125 F N 1.110 121.067 119.950 0.011 0.000 2.411 125 F HA 0.550 5.078 4.527 0.001 0.000 0.350 125 F C 1.185 176.820 175.800 -0.274 0.000 1.114 125 F CA -0.228 57.691 58.000 -0.136 0.000 1.135 125 F CB 1.750 40.695 39.000 -0.092 0.000 1.120 125 F HN 0.249 nan 8.300 nan 0.000 0.495 126 T N 0.093 114.523 114.554 -0.208 0.000 2.887 126 T HA 0.631 4.981 4.350 0.001 0.000 0.288 126 T C -1.222 173.205 174.700 -0.455 0.000 1.021 126 T CA -0.825 61.149 62.100 -0.209 0.000 1.000 126 T CB 1.728 70.580 68.868 -0.026 0.000 1.034 126 T HN 0.364 nan 8.240 nan 0.000 0.467 127 Y N 0.345 120.713 120.300 0.113 0.000 2.512 127 Y HA 0.686 5.237 4.550 0.001 0.000 0.348 127 Y C 0.305 176.229 175.900 0.040 0.000 0.990 127 Y CA -0.891 57.258 58.100 0.083 0.000 1.033 127 Y CB 2.640 41.165 38.460 0.109 0.000 1.259 127 Y HN 1.050 nan 8.280 nan 0.000 0.461 128 S N -0.415 115.382 115.700 0.161 0.000 2.541 128 S HA 0.683 5.154 4.470 0.001 0.000 0.271 128 S C 0.243 174.854 174.600 0.018 0.000 1.133 128 S CA -0.389 57.854 58.200 0.072 0.000 0.876 128 S CB 1.618 64.842 63.200 0.039 0.000 1.105 128 S HN 1.670 nan 8.310 nan 0.000 0.470 129 G N 1.025 109.813 108.800 -0.019 0.000 2.175 129 G HA2 -0.184 3.777 3.960 0.001 0.000 0.244 129 G HA3 -0.184 3.777 3.960 0.001 0.000 0.244 129 G C -0.071 174.745 174.900 -0.140 0.000 0.982 129 G CA 0.344 45.400 45.100 -0.074 0.000 0.641 129 G HN 1.813 nan 8.290 nan 0.000 0.527 130 I N -3.682 116.818 120.570 -0.117 0.000 3.191 130 I HA 0.885 5.056 4.170 0.001 0.000 0.313 130 I C -0.233 175.842 176.117 -0.069 0.000 1.193 130 I CA -1.965 59.233 61.300 -0.169 0.000 0.968 130 I CB 1.496 39.304 38.000 -0.320 0.000 1.262 130 I HN -0.052 nan 8.210 nan 0.000 0.456 131 R N 0.366 120.830 120.500 -0.060 0.000 2.486 131 R HA 0.555 4.896 4.340 0.001 0.000 0.286 131 R C 0.280 176.540 176.300 -0.067 0.000 0.999 131 R CA 0.064 56.129 56.100 -0.058 0.000 0.993 131 R CB 1.555 31.802 30.300 -0.089 0.000 1.084 131 R HN 0.876 nan 8.270 nan 0.000 0.487 132 T N -2.619 111.890 114.554 -0.074 0.000 3.091 132 T HA 0.021 4.372 4.350 0.001 0.000 0.277 132 T C 0.387 175.032 174.700 -0.090 0.000 0.996 132 T CA -0.456 61.587 62.100 -0.094 0.000 0.897 132 T CB -0.050 68.794 68.868 -0.041 0.000 1.109 132 T HN 0.607 nan 8.240 nan 0.000 0.534 133 N N 1.413 120.038 118.700 -0.125 0.000 2.320 133 N HA 0.213 4.954 4.740 0.001 0.000 0.237 133 N C 0.701 176.065 175.510 -0.244 0.000 1.129 133 N CA -0.420 52.552 53.050 -0.131 0.000 0.854 133 N CB -0.105 38.325 38.487 -0.095 0.000 1.083 133 N HN 0.399 nan 8.380 nan 0.000 0.504 134 G N -0.095 108.470 108.800 -0.393 0.000 2.353 134 G HA2 0.444 4.405 3.960 0.001 0.000 0.239 134 G HA3 0.444 4.405 3.960 0.001 0.000 0.239 134 G C -0.470 174.157 174.900 -0.455 0.000 1.295 134 G CA 0.206 44.859 45.100 -0.745 0.000 0.884 134 G HN 0.576 nan 8.290 nan 0.000 0.537 135 A N 1.330 123.895 122.820 -0.424 0.000 2.587 135 A HA 0.873 5.194 4.320 0.001 0.000 0.293 135 A C -0.369 177.226 177.584 0.018 0.000 1.087 135 A CA -0.369 51.645 52.037 -0.039 0.000 0.692 135 A CB 2.146 21.127 19.000 -0.031 0.000 1.291 135 A HN 1.165 nan 8.150 nan 0.000 0.407 136 T N -0.710 113.965 114.554 0.202 0.000 2.916 136 T HA 0.492 4.843 4.350 0.001 0.000 0.305 136 T C 1.070 175.865 174.700 0.158 0.000 1.119 136 T CA 0.360 62.588 62.100 0.213 0.000 1.008 136 T CB 1.350 70.449 68.868 0.385 0.000 1.129 136 T HN 1.562 nan 8.240 nan 0.000 0.480 137 S N 2.053 117.832 115.700 0.132 0.000 2.515 137 S HA 0.079 4.550 4.470 0.001 0.000 0.231 137 S C 2.169 176.826 174.600 0.096 0.000 0.987 137 S CA 0.669 58.923 58.200 0.090 0.000 0.936 137 S CB -0.385 62.857 63.200 0.069 0.000 0.766 137 S HN 0.813 nan 8.310 nan 0.000 0.528 138 A N 0.488 123.398 122.820 0.150 0.000 1.969 138 A HA 0.104 4.425 4.320 0.001 0.000 0.218 138 A C 1.246 178.871 177.584 0.068 0.000 1.169 138 A CA 0.786 52.900 52.037 0.129 0.000 0.635 138 A CB -0.801 18.333 19.000 0.223 0.000 0.810 138 A HN 0.676 nan 8.150 nan 0.000 0.445 139 c N 1.890 120.521 118.600 0.052 0.000 2.288 139 c HA 0.493 5.064 4.570 0.001 0.000 0.328 139 c C 0.541 174.628 174.090 -0.005 0.000 1.071 139 c CA -0.654 55.653 56.329 -0.038 0.000 1.594 139 c CB -1.123 41.280 42.510 -0.180 0.000 1.700 139 c HN 0.523 nan 8.230 nan 0.000 0.436 140 T N -0.077 114.478 114.554 0.002 0.000 2.817 140 T HA 0.484 4.835 4.350 0.001 0.000 0.293 140 T C -0.131 174.569 174.700 -0.001 0.000 0.964 140 T CA -0.422 61.683 62.100 0.008 0.000 1.085 140 T CB 1.271 70.146 68.868 0.012 0.000 0.921 140 T HN 0.714 nan 8.240 nan 0.000 0.502 141 R N 2.814 123.317 120.500 0.004 0.000 2.754 141 R HA 0.396 4.737 4.340 0.001 0.000 0.255 141 R C -0.277 176.027 176.300 0.007 0.000 1.723 141 R CA 0.046 56.147 56.100 0.002 0.000 1.596 141 R CB 0.044 30.345 30.300 0.002 0.000 1.424 141 R HN 1.053 nan 8.270 nan 0.000 0.662 145 S N 0.062 115.772 115.700 0.017 0.000 2.531 145 S HA 0.602 5.072 4.470 0.001 0.000 0.279 145 S C 0.645 175.269 174.600 0.040 0.000 1.305 145 S CA 0.492 58.711 58.200 0.030 0.000 1.058 145 S CB 0.923 64.135 63.200 0.021 0.000 0.899 145 S HN 1.440 nan 8.310 nan 0.000 0.493 146 S N 2.444 118.185 115.700 0.069 0.000 3.629 146 S HA 0.862 5.332 4.470 0.001 0.000 0.319 146 S C -1.216 173.517 174.600 0.221 0.000 1.149 146 S CA -0.664 57.600 58.200 0.106 0.000 1.099 146 S CB 0.789 64.031 63.200 0.069 0.000 1.433 146 S HN 0.534 nan 8.310 nan 0.000 0.736 147 F N -0.665 119.272 119.950 -0.023 0.000 2.831 147 F HA 0.591 5.119 4.527 0.002 0.000 0.318 147 F C -1.874 173.878 175.800 -0.080 0.000 1.174 147 F CA -1.617 56.359 58.000 -0.040 0.000 0.918 147 F CB 0.602 39.667 39.000 0.109 0.000 1.364 147 F HN 0.681 nan 8.300 nan 0.000 0.475 148 Y N 2.287 122.152 120.300 -0.725 0.000 2.650 148 Y HA 0.310 4.860 4.550 0.001 0.000 0.331 148 Y C 1.318 177.155 175.900 -0.105 0.000 1.165 148 Y CA 0.617 58.458 58.100 -0.432 0.000 1.473 148 Y CB 0.391 38.486 38.460 -0.609 0.000 1.224 148 Y HN 0.631 nan 8.280 nan 0.000 0.533 149 A N 2.746 125.616 122.820 0.082 0.000 2.125 149 A HA -0.143 4.178 4.320 0.001 0.000 0.219 149 A C 1.657 179.302 177.584 0.101 0.000 1.156 149 A CA 1.377 53.470 52.037 0.093 0.000 0.671 149 A CB -0.161 18.874 19.000 0.059 0.000 0.794 149 A HN 0.767 nan 8.150 nan 0.000 0.459 150 E N -1.220 119.034 120.200 0.089 0.000 2.498 150 E HA 0.188 4.539 4.350 0.001 0.000 0.203 150 E C -0.017 176.636 176.600 0.089 0.000 1.013 150 E CA 0.185 56.623 56.400 0.064 0.000 0.927 150 E CB 0.222 29.931 29.700 0.016 0.000 1.012 150 E HN 0.493 nan 8.360 nan 0.000 0.482 151 M N 0.473 120.173 119.600 0.167 0.000 2.716 151 M HA 0.422 4.903 4.480 0.001 0.000 0.307 151 M C -0.170 176.362 176.300 0.386 0.000 1.223 151 M CA -0.723 54.722 55.300 0.242 0.000 0.871 151 M CB 1.889 34.647 32.600 0.264 0.000 1.739 151 M HN -0.389 nan 8.290 nan 0.000 0.475 152 K N 1.038 121.594 120.400 0.261 0.000 2.426 152 K HA 0.300 4.621 4.320 0.001 0.000 0.254 152 K C -1.421 175.158 176.600 -0.034 0.000 0.936 152 K CA -0.287 56.080 56.287 0.133 0.000 0.801 152 K CB 2.166 34.711 32.500 0.075 0.000 1.139 152 K HN 0.672 nan 8.250 nan 0.000 0.424 153 W N 6.381 127.359 121.300 -0.538 0.000 2.416 153 W HA 0.268 4.929 4.660 0.002 0.000 0.318 153 W C -0.808 175.500 176.519 -0.351 0.000 1.150 153 W CA -1.193 55.754 57.345 -0.663 0.000 1.392 153 W CB -0.178 28.557 29.460 -1.208 0.000 1.311 153 W HN 0.422 nan 8.180 nan 0.000 0.436 154 L N 7.948 129.293 121.223 0.204 0.000 2.276 154 L HA 0.384 4.725 4.340 0.001 0.000 0.286 154 L C -0.213 176.944 176.870 0.479 0.000 1.061 154 L CA -0.738 54.235 54.840 0.222 0.000 0.807 154 L CB 0.424 42.629 42.059 0.243 0.000 1.177 154 L HN 0.158 nan 8.230 nan 0.000 0.429 155 L N 1.045 122.469 121.223 0.335 0.000 2.283 155 L HA 0.569 4.910 4.340 0.001 0.000 0.259 155 L C 0.270 177.345 176.870 0.343 0.000 1.027 155 L CA -0.535 54.489 54.840 0.307 0.000 0.828 155 L CB 1.516 43.486 42.059 -0.149 0.000 1.380 155 L HN 0.382 nan 8.230 nan 0.000 0.425 156 S N 0.120 116.002 115.700 0.302 0.000 2.589 156 S HA 0.110 4.581 4.470 0.001 0.000 0.265 156 S C 0.946 175.537 174.600 -0.016 0.000 1.342 156 S CA -0.488 57.781 58.200 0.115 0.000 1.005 156 S CB 0.290 63.581 63.200 0.152 0.000 0.909 156 S HN 0.619 nan 8.310 nan 0.000 0.555 157 N N 2.206 120.875 118.700 -0.052 0.000 2.430 157 N HA -0.102 4.638 4.740 0.001 0.000 0.186 157 N C 0.657 176.137 175.510 -0.051 0.000 1.032 157 N CA 0.216 53.233 53.050 -0.056 0.000 0.893 157 N CB -0.606 37.848 38.487 -0.054 0.000 0.957 157 N HN 0.493 nan 8.380 nan 0.000 0.442 158 N N 0.675 119.368 118.700 -0.010 0.000 1.763 158 N HA -0.233 4.508 4.740 0.001 0.000 0.220 158 N C 0.336 175.868 175.510 0.036 0.000 1.280 158 N CA 0.814 53.875 53.050 0.018 0.000 0.885 158 N CB -0.626 37.869 38.487 0.014 0.000 1.341 158 N HN 0.289 nan 8.380 nan 0.000 0.667 159 A N 0.317 123.156 122.820 0.033 0.000 2.407 159 A HA 0.543 4.864 4.320 0.001 0.000 0.248 159 A C 0.672 178.308 177.584 0.087 0.000 1.082 159 A CA 0.083 52.144 52.037 0.041 0.000 0.785 159 A CB 0.430 19.439 19.000 0.016 0.000 1.020 159 A HN 0.312 nan 8.150 nan 0.000 0.489 160 A N 1.217 124.083 122.820 0.078 0.000 2.488 160 A HA 0.441 4.762 4.320 0.001 0.000 0.249 160 A C -0.258 177.416 177.584 0.149 0.000 1.083 160 A CA -0.042 52.065 52.037 0.116 0.000 0.768 160 A CB -0.324 18.721 19.000 0.075 0.000 1.017 160 A HN 0.933 nan 8.150 nan 0.000 0.496 161 F N 5.752 125.757 119.950 0.090 0.000 2.404 161 F HA 0.432 4.960 4.527 0.001 0.000 0.358 161 F C -1.651 174.182 175.800 0.054 0.000 1.120 161 F CA -2.127 55.936 58.000 0.105 0.000 1.144 161 F CB 1.181 40.295 39.000 0.190 0.000 1.133 161 F HN 0.425 nan 8.300 nan 0.000 0.495 162 P HA -0.015 nan 4.420 nan 0.000 0.271 162 P C -1.243 176.092 177.300 0.060 0.000 1.216 162 P CA -0.335 62.757 63.100 -0.015 0.000 0.776 162 P CB 0.923 32.546 31.700 -0.128 0.000 0.881 163 Q N 2.362 122.171 119.800 0.015 0.000 2.263 163 Q HA 0.228 4.569 4.340 0.001 0.000 0.289 163 Q C -0.696 175.207 176.000 -0.161 0.000 1.061 163 Q CA 1.055 56.825 55.803 -0.055 0.000 0.927 163 Q CB -0.009 28.698 28.738 -0.051 0.000 1.154 163 Q HN 0.449 nan 8.270 nan 0.000 0.378 164 M N 2.611 122.000 119.600 -0.353 0.000 2.457 164 M HA 0.516 4.997 4.480 0.001 0.000 0.300 164 M C -1.314 174.645 176.300 -0.568 0.000 1.141 164 M CA -0.275 54.724 55.300 -0.502 0.000 0.901 164 M CB 2.560 34.724 32.600 -0.726 0.000 1.687 164 M HN 0.607 nan 8.290 nan 0.000 0.449 165 T N 3.847 118.217 114.554 -0.307 0.000 2.848 165 T HA 0.601 4.952 4.350 0.001 0.000 0.285 165 T C -1.193 173.458 174.700 -0.081 0.000 0.995 165 T CA -0.920 61.080 62.100 -0.167 0.000 0.970 165 T CB 1.275 70.082 68.868 -0.101 0.000 0.976 165 T HN 0.382 nan 8.240 nan 0.000 0.441 166 K N 1.810 122.216 120.400 0.010 0.000 2.443 166 K HA 0.819 5.140 4.320 0.001 0.000 0.252 166 K C -1.000 175.668 176.600 0.112 0.000 0.933 166 K CA -0.677 55.558 56.287 -0.086 0.000 0.792 166 K CB 2.560 34.768 32.500 -0.487 0.000 1.185 166 K HN 0.717 nan 8.250 nan 0.000 0.425 167 A N 2.409 125.361 122.820 0.221 0.000 2.401 167 A HA 0.722 5.043 4.320 0.001 0.000 0.310 167 A C -1.886 176.056 177.584 0.598 0.000 1.075 167 A CA -0.665 51.572 52.037 0.333 0.000 0.746 167 A CB 1.249 20.345 19.000 0.160 0.000 1.277 167 A HN 0.670 nan 8.150 nan 0.000 0.425 168 Y N 1.484 121.998 120.300 0.356 0.000 2.361 168 Y HA 0.584 5.135 4.550 0.001 0.000 0.328 168 Y C -0.347 175.638 175.900 0.142 0.000 1.044 168 Y CA -0.522 57.735 58.100 0.262 0.000 1.085 168 Y CB 1.361 39.971 38.460 0.250 0.000 1.194 168 Y HN 0.799 nan 8.280 nan 0.000 0.438 169 R N 4.656 124.847 120.500 -0.515 0.000 2.312 169 R HA 0.287 4.628 4.340 0.001 0.000 0.311 169 R C -0.755 175.049 176.300 -0.826 0.000 1.004 169 R CA -0.666 55.150 56.100 -0.473 0.000 0.902 169 R CB 0.651 30.818 30.300 -0.221 0.000 1.073 169 R HN 0.789 nan 8.270 nan 0.000 0.457 170 N N 5.773 124.209 118.700 -0.441 0.000 2.416 170 N HA 0.057 4.798 4.740 0.001 0.000 0.265 170 N C -1.899 173.568 175.510 -0.071 0.000 1.195 170 N CA -1.877 51.079 53.050 -0.157 0.000 0.943 170 N CB 1.265 39.809 38.487 0.094 0.000 1.115 170 N HN 0.424 nan 8.380 nan 0.000 0.481 171 P HA 0.052 nan 4.420 nan 0.000 0.239 171 P C 0.173 177.444 177.300 -0.049 0.000 1.188 171 P CA 0.446 63.517 63.100 -0.048 0.000 0.794 171 P CB 0.541 32.214 31.700 -0.044 0.000 0.937 172 R N 0.488 120.951 120.500 -0.063 0.000 2.652 172 R HA 0.167 4.508 4.340 0.001 0.000 0.271 172 R C 0.580 176.852 176.300 -0.047 0.000 1.129 172 R CA -0.152 55.853 56.100 -0.158 0.000 1.200 172 R CB -0.371 29.622 30.300 -0.511 0.000 1.146 172 R HN -0.013 nan 8.270 nan 0.000 0.581 173 N N 0.343 119.009 118.700 -0.057 0.000 2.268 173 N HA 0.010 4.751 4.740 0.001 0.000 0.204 173 N C -0.701 174.829 175.510 0.032 0.000 1.124 173 N CA 0.310 53.356 53.050 -0.007 0.000 0.838 173 N CB 0.307 38.783 38.487 -0.017 0.000 0.994 173 N HN 0.355 nan 8.380 nan 0.000 0.489 174 K N -0.875 119.569 120.400 0.073 0.000 2.477 174 K HA 0.526 4.847 4.320 0.001 0.000 0.255 174 K C -3.222 173.504 176.600 0.211 0.000 0.952 174 K CA -1.880 54.484 56.287 0.128 0.000 0.826 174 K CB 1.933 34.510 32.500 0.128 0.000 1.331 174 K HN -0.280 nan 8.250 nan 0.000 0.437 175 P HA -0.038 nan 4.420 nan 0.000 0.266 175 P C -0.881 176.361 177.300 -0.095 0.000 1.193 175 P CA 0.014 63.137 63.100 0.039 0.000 0.770 175 P CB 0.595 32.291 31.700 -0.006 0.000 0.836 176 A N 3.516 126.233 122.820 -0.171 0.000 2.288 176 A HA 0.437 4.758 4.320 0.001 0.000 0.320 176 A C -0.581 176.797 177.584 -0.345 0.000 1.217 176 A CA -0.706 51.005 52.037 -0.544 0.000 0.840 176 A CB 0.356 19.131 19.000 -0.375 0.000 1.179 176 A HN 0.513 nan 8.150 nan 0.000 0.504 177 L N 4.675 125.622 121.223 -0.460 0.000 2.325 177 L HA 0.379 4.720 4.340 0.001 0.000 0.284 177 L C -0.670 176.165 176.870 -0.057 0.000 1.089 177 L CA -0.115 54.605 54.840 -0.200 0.000 0.836 177 L CB 0.068 41.975 42.059 -0.253 0.000 1.184 177 L HN 0.506 nan 8.230 nan 0.000 0.444 178 I N 6.862 127.518 120.570 0.143 0.000 2.330 178 I HA 0.329 4.500 4.170 0.001 0.000 0.289 178 I C -0.125 176.265 176.117 0.454 0.000 1.001 178 I CA -0.434 61.042 61.300 0.293 0.000 1.193 178 I CB 1.255 39.493 38.000 0.397 0.000 1.345 178 I HN 0.395 nan 8.210 nan 0.000 0.461 179 I N 6.492 127.276 120.570 0.358 0.000 2.493 179 I HA 0.487 4.658 4.170 0.001 0.000 0.298 179 I C -0.407 175.963 176.117 0.422 0.000 0.998 179 I CA -0.525 60.948 61.300 0.288 0.000 1.137 179 I CB 1.539 39.610 38.000 0.118 0.000 1.310 179 I HN 0.738 nan 8.210 nan 0.000 0.445 180 W N 3.525 124.936 121.300 0.185 0.000 3.042 180 W HA 0.837 5.498 4.660 0.001 0.000 0.342 180 W C -0.963 175.516 176.519 -0.066 0.000 1.240 180 W CA -1.099 56.248 57.345 0.004 0.000 1.166 180 W CB 1.074 30.605 29.460 0.120 0.000 1.469 180 W HN 0.686 nan 8.180 nan 0.000 0.579 181 G N 0.325 109.005 108.800 -0.201 0.000 2.563 181 G HA2 0.624 4.584 3.960 0.001 0.000 0.302 181 G HA3 0.624 4.584 3.960 0.001 0.000 0.302 181 G C -2.255 172.421 174.900 -0.373 0.000 1.301 181 G CA -1.090 43.679 45.100 -0.551 0.000 0.965 181 G HN 0.654 nan 8.290 nan 0.000 0.480 182 V N 2.117 121.795 119.914 -0.394 0.000 2.384 182 V HA 0.325 4.446 4.120 0.001 0.000 0.287 182 V C -0.136 175.662 176.094 -0.493 0.000 1.020 182 V CA -0.880 61.217 62.300 -0.339 0.000 0.850 182 V CB 1.290 32.963 31.823 -0.251 0.000 0.987 182 V HN 0.833 nan 8.190 nan 0.000 0.436 183 H N 5.604 124.365 119.070 -0.515 0.000 2.652 183 H HA 0.304 4.861 4.556 0.001 0.000 0.298 183 H C -0.757 174.377 175.328 -0.323 0.000 1.076 183 H CA -0.641 55.166 56.048 -0.402 0.000 1.360 183 H CB 0.511 30.075 29.762 -0.330 0.000 1.421 183 H HN 0.698 nan 8.280 nan 0.000 0.464 184 H N 4.271 123.104 119.070 -0.396 0.000 2.741 184 H HA 0.101 4.657 4.556 0.001 0.000 0.282 184 H C 0.377 175.441 175.328 -0.441 0.000 1.122 184 H CA -0.516 55.355 56.048 -0.295 0.000 1.293 184 H CB 0.771 30.457 29.762 -0.127 0.000 1.415 184 H HN 0.531 nan 8.280 nan 0.000 0.472 185 S N 1.676 117.187 115.700 -0.314 0.000 2.587 185 S HA -0.086 4.385 4.470 0.001 0.000 0.260 185 S C 1.670 176.301 174.600 0.051 0.000 1.353 185 S CA -0.362 57.759 58.200 -0.132 0.000 0.995 185 S CB 1.186 64.462 63.200 0.126 0.000 0.912 185 S HN 0.732 nan 8.310 nan 0.000 0.568 186 E N 0.223 120.515 120.200 0.153 0.000 2.150 186 E HA -0.084 4.266 4.350 0.001 0.000 0.193 186 E C 0.400 177.054 176.600 0.090 0.000 0.985 186 E CA 0.828 57.308 56.400 0.134 0.000 0.814 186 E CB 0.197 29.996 29.700 0.165 0.000 0.752 186 E HN 0.630 nan 8.360 nan 0.000 0.466 187 S N -2.782 112.973 115.700 0.092 0.000 2.615 187 S HA 0.181 4.652 4.470 0.001 0.000 0.269 187 S C 0.722 175.368 174.600 0.077 0.000 1.161 187 S CA -0.577 57.666 58.200 0.072 0.000 0.817 187 S CB 1.462 64.699 63.200 0.062 0.000 1.131 187 S HN -0.124 nan 8.310 nan 0.000 0.467 188 V N 1.542 121.495 119.914 0.065 0.000 2.332 188 V HA -0.150 3.971 4.120 0.001 0.000 0.248 188 V C 2.954 179.090 176.094 0.071 0.000 1.055 188 V CA 2.551 64.892 62.300 0.068 0.000 1.038 188 V CB -1.199 30.657 31.823 0.054 0.000 0.651 188 V HN 1.026 nan 8.190 nan 0.000 0.450 189 S N -0.582 115.153 115.700 0.059 0.000 2.370 189 S HA -0.261 4.209 4.470 0.001 0.000 0.226 189 S C 2.054 176.688 174.600 0.057 0.000 1.033 189 S CA 1.767 59.998 58.200 0.052 0.000 1.011 189 S CB -0.320 62.904 63.200 0.041 0.000 0.852 189 S HN 0.624 nan 8.310 nan 0.000 0.457 190 E N 0.774 121.018 120.200 0.072 0.000 2.110 190 E HA -0.169 4.182 4.350 0.001 0.000 0.193 190 E C 2.181 178.839 176.600 0.097 0.000 0.988 190 E CA 1.073 57.523 56.400 0.083 0.000 0.804 190 E CB -0.437 29.338 29.700 0.124 0.000 0.745 190 E HN 0.770 nan 8.360 nan 0.000 0.458 191 Q N 0.218 120.105 119.800 0.145 0.000 2.050 191 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 191 Q C 2.018 178.137 176.000 0.199 0.000 0.980 191 Q CA 2.340 58.285 55.803 0.237 0.000 0.840 191 Q CB -0.070 28.803 28.738 0.226 0.000 0.898 191 Q HN 0.321 nan 8.270 nan 0.000 0.424 192 T N -1.864 112.767 114.554 0.128 0.000 3.035 192 T HA -0.043 4.308 4.350 0.001 0.000 0.268 192 T C 1.607 176.339 174.700 0.052 0.000 1.109 192 T CA 0.991 63.154 62.100 0.104 0.000 1.119 192 T CB -0.003 68.913 68.868 0.080 0.000 0.900 192 T HN 0.196 nan 8.240 nan 0.000 0.503 193 K N 0.674 121.080 120.400 0.009 0.000 2.044 193 K HA 0.181 4.502 4.320 0.001 0.000 0.204 193 K C 2.170 178.696 176.600 -0.124 0.000 1.049 193 K CA 0.682 56.945 56.287 -0.040 0.000 0.945 193 K CB -0.169 32.308 32.500 -0.038 0.000 0.724 193 K HN 0.357 nan 8.250 nan 0.000 0.440 194 L N -0.181 120.883 121.223 -0.265 0.000 2.131 194 L HA -0.037 4.304 4.340 0.001 0.000 0.206 194 L C 0.753 177.284 176.870 -0.565 0.000 1.087 194 L CA 0.771 55.261 54.840 -0.584 0.000 0.767 194 L CB -0.189 41.263 42.059 -1.012 0.000 0.917 194 L HN 0.117 nan 8.230 nan 0.000 0.441 195 Y N -1.273 119.103 120.300 0.127 0.000 2.876 195 Y HA 0.610 5.161 4.550 0.001 0.000 0.318 195 Y C 1.040 177.033 175.900 0.155 0.000 1.275 195 Y CA -1.097 57.108 58.100 0.175 0.000 1.144 195 Y CB -0.301 38.199 38.460 0.067 0.000 1.376 195 Y HN -0.204 nan 8.280 nan 0.000 0.589 196 G N 0.099 109.115 108.800 0.359 0.000 2.611 196 G HA2 0.395 4.355 3.960 0.001 0.000 0.273 196 G HA3 0.395 4.355 3.960 0.001 0.000 0.273 196 G C -0.470 174.530 174.900 0.167 0.000 1.305 196 G CA -0.440 44.793 45.100 0.221 0.000 1.010 196 G HN 0.619 nan 8.290 nan 0.000 0.509 197 S N -1.471 114.299 115.700 0.117 0.000 2.632 197 S HA 0.740 5.211 4.470 0.001 0.000 0.271 197 S C 0.559 175.209 174.600 0.083 0.000 1.260 197 S CA 0.275 58.530 58.200 0.092 0.000 1.010 197 S CB 1.084 64.324 63.200 0.067 0.000 0.965 197 S HN 2.470 nan 8.310 nan 0.000 0.534 198 G N 1.276 110.118 108.800 0.070 0.000 2.756 198 G HA2 -0.152 3.809 3.960 0.001 0.000 0.678 198 G HA3 -0.152 3.809 3.960 0.001 0.000 0.678 198 G C -0.962 173.972 174.900 0.056 0.000 1.349 198 G CA -0.913 44.221 45.100 0.056 0.000 0.847 198 G HN 0.901 nan 8.290 nan 0.000 0.548 199 N N 1.049 119.774 118.700 0.042 0.000 2.412 199 N HA 0.254 4.995 4.740 0.001 0.000 0.258 199 N C 0.258 175.784 175.510 0.028 0.000 1.236 199 N CA 0.329 53.400 53.050 0.035 0.000 0.882 199 N CB 0.628 39.130 38.487 0.026 0.000 1.066 199 N HN 0.477 nan 8.380 nan 0.000 0.465 200 K N 1.984 122.394 120.400 0.017 0.000 2.159 200 K HA 0.491 4.812 4.320 0.001 0.000 0.266 200 K C -0.371 176.229 176.600 0.001 0.000 0.975 200 K CA -0.599 55.681 56.287 -0.012 0.000 0.865 200 K CB 1.920 34.378 32.500 -0.069 0.000 1.087 200 K HN 0.454 nan 8.250 nan 0.000 0.446 201 L N 3.332 124.557 121.223 0.003 0.000 2.436 201 L HA 0.491 4.832 4.340 0.001 0.000 0.268 201 L C -1.459 175.438 176.870 0.045 0.000 0.974 201 L CA -0.812 54.044 54.840 0.027 0.000 0.826 201 L CB 1.517 43.583 42.059 0.012 0.000 1.291 201 L HN 0.494 nan 8.230 nan 0.000 0.406 202 I N 3.123 123.755 120.570 0.104 0.000 2.406 202 I HA 0.470 4.641 4.170 0.001 0.000 0.290 202 I C -0.036 176.175 176.117 0.157 0.000 0.999 202 I CA -0.190 61.188 61.300 0.129 0.000 1.124 202 I CB 2.048 40.174 38.000 0.209 0.000 1.289 202 I HN 0.488 nan 8.210 nan 0.000 0.441 203 T N 5.756 120.346 114.554 0.059 0.000 2.824 203 T HA 0.759 5.110 4.350 0.001 0.000 0.282 203 T C -0.982 173.699 174.700 -0.030 0.000 0.993 203 T CA -0.526 61.583 62.100 0.015 0.000 0.967 203 T CB 1.084 69.927 68.868 -0.043 0.000 0.960 203 T HN 0.250 nan 8.240 nan 0.000 0.441 204 V N 6.265 126.162 119.914 -0.027 0.000 2.409 204 V HA 0.629 4.749 4.120 0.001 0.000 0.291 204 V C -0.018 176.038 176.094 -0.063 0.000 1.020 204 V CA -0.836 61.342 62.300 -0.204 0.000 0.848 204 V CB 1.491 33.055 31.823 -0.431 0.000 0.990 204 V HN 0.855 nan 8.190 nan 0.000 0.430 205 R N 2.807 123.211 120.500 -0.161 0.000 2.532 205 R HA 0.708 5.049 4.340 0.001 0.000 0.297 205 R C -0.431 175.831 176.300 -0.062 0.000 0.984 205 R CA -0.339 55.735 56.100 -0.044 0.000 0.884 205 R CB 2.426 32.687 30.300 -0.066 0.000 1.182 205 R HN 0.869 nan 8.270 nan 0.000 0.442 206 S N -0.198 115.529 115.700 0.045 0.000 2.751 206 S HA 0.211 4.682 4.470 0.001 0.000 0.310 206 S C 0.949 175.575 174.600 0.043 0.000 1.128 206 S CA -0.518 57.696 58.200 0.024 0.000 0.931 206 S CB 1.611 64.831 63.200 0.034 0.000 1.177 206 S HN 0.561 nan 8.310 nan 0.000 0.530 207 S N -0.528 115.191 115.700 0.032 0.000 2.603 207 S HA 0.018 4.489 4.470 0.001 0.000 0.229 207 S C 0.777 175.401 174.600 0.039 0.000 0.972 207 S CA 0.648 58.864 58.200 0.025 0.000 0.935 207 S CB -0.883 62.327 63.200 0.017 0.000 0.769 207 S HN 0.897 nan 8.310 nan 0.000 0.536 208 K N -1.050 119.393 120.400 0.072 0.000 2.665 208 K HA 0.335 4.656 4.320 0.001 0.000 0.194 208 K C -0.780 175.907 176.600 0.145 0.000 1.135 208 K CA -0.815 55.520 56.287 0.081 0.000 1.089 208 K CB -0.055 32.489 32.500 0.075 0.000 0.817 208 K HN 0.351 nan 8.250 nan 0.000 0.506 209 Y N 1.285 121.579 120.300 -0.010 0.000 2.399 209 Y HA 0.310 4.861 4.550 0.001 0.000 0.327 209 Y C -2.076 173.802 175.900 -0.036 0.000 1.111 209 Y CA -0.506 57.589 58.100 -0.008 0.000 1.047 209 Y CB 2.193 40.668 38.460 0.026 0.000 1.259 209 Y HN 0.191 nan 8.280 nan 0.000 0.434 210 Q N 5.344 124.892 119.800 -0.420 0.000 2.263 210 Q HA 0.460 4.801 4.340 0.001 0.000 0.262 210 Q C -2.075 173.622 176.000 -0.505 0.000 0.984 210 Q CA -0.685 54.931 55.803 -0.311 0.000 0.813 210 Q CB 2.187 30.824 28.738 -0.168 0.000 1.299 210 Q HN 0.794 nan 8.270 nan 0.000 0.428 211 Q N 1.394 120.966 119.800 -0.380 0.000 2.320 211 Q HA 0.569 4.910 4.340 0.001 0.000 0.272 211 Q C -1.820 173.929 176.000 -0.419 0.000 1.023 211 Q CA -0.305 55.226 55.803 -0.453 0.000 0.855 211 Q CB 2.620 31.068 28.738 -0.484 0.000 1.367 211 Q HN 0.603 nan 8.270 nan 0.000 0.406 212 S N 2.519 117.900 115.700 -0.532 0.000 2.578 212 S HA 0.795 5.266 4.470 0.001 0.000 0.301 212 S C -1.369 172.844 174.600 -0.645 0.000 1.091 212 S CA -0.400 57.560 58.200 -0.400 0.000 1.032 212 S CB 0.585 63.669 63.200 -0.193 0.000 1.064 212 S HN 0.449 nan 8.310 nan 0.000 0.508 213 F N 0.850 120.811 119.950 0.018 0.000 2.556 213 F HA 0.524 5.052 4.527 0.001 0.000 0.314 213 F C 0.489 176.304 175.800 0.026 0.000 1.106 213 F CA -0.761 57.256 58.000 0.029 0.000 0.911 213 F CB 2.125 41.160 39.000 0.059 0.000 1.190 213 F HN 0.503 nan 8.300 nan 0.000 0.448 214 T N 0.543 115.220 114.554 0.206 0.000 2.863 214 T HA 0.689 5.040 4.350 0.001 0.000 0.285 214 T C -2.795 171.990 174.700 0.142 0.000 1.009 214 T CA -2.216 59.959 62.100 0.126 0.000 0.989 214 T CB 1.989 70.905 68.868 0.080 0.000 1.004 214 T HN 0.270 nan 8.240 nan 0.000 0.455 215 P HA 0.349 nan 4.420 nan 0.000 0.274 215 P C -0.788 176.636 177.300 0.207 0.000 1.246 215 P CA -0.529 62.591 63.100 0.034 0.000 0.795 215 P CB 0.489 32.146 31.700 -0.072 0.000 1.006 216 N N 0.974 119.928 118.700 0.424 0.000 2.844 216 N HA 0.260 5.001 4.740 0.001 0.000 0.268 216 N C -2.528 173.067 175.510 0.142 0.000 1.574 216 N CA -2.237 50.954 53.050 0.236 0.000 0.838 216 N CB 0.026 38.583 38.487 0.117 0.000 1.177 216 N HN 0.195 nan 8.380 nan 0.000 0.495 217 P HA 0.198 nan 4.420 nan 0.000 0.266 217 P C 0.821 178.154 177.300 0.055 0.000 1.195 217 P CA 0.674 63.818 63.100 0.074 0.000 0.768 217 P CB 0.967 32.712 31.700 0.075 0.000 0.838 218 G N 1.656 110.487 108.800 0.051 0.000 2.278 218 G HA2 -0.107 3.854 3.960 0.001 0.000 0.210 218 G HA3 -0.107 3.854 3.960 0.001 0.000 0.210 218 G C 0.238 175.155 174.900 0.027 0.000 1.000 218 G CA 0.039 45.162 45.100 0.039 0.000 0.635 218 G HN 0.860 nan 8.290 nan 0.000 0.495 219 A N 1.931 124.763 122.820 0.020 0.000 2.801 219 A HA 0.709 5.030 4.320 0.001 0.000 0.344 219 A C 0.943 178.536 177.584 0.016 0.000 1.322 219 A CA 0.553 52.587 52.037 -0.004 0.000 0.913 219 A CB -0.210 18.761 19.000 -0.049 0.000 1.140 219 A HN 1.019 nan 8.150 nan 0.000 0.487 230 I N 2.014 122.726 120.570 0.238 0.000 2.411 230 I HA 0.289 4.460 4.170 0.001 0.000 0.284 230 I C -0.841 174.999 176.117 -0.461 0.000 1.012 230 I CA -0.781 60.419 61.300 -0.166 0.000 1.119 230 I CB 1.888 39.675 38.000 -0.356 0.000 1.261 230 I HN 0.454 nan 8.210 nan 0.000 0.448 231 D N 6.614 126.758 120.400 -0.427 0.000 2.198 231 D HA 0.366 5.007 4.640 0.001 0.000 0.245 231 D C -0.649 175.068 176.300 -0.971 0.000 1.079 231 D CA -0.006 53.673 54.000 -0.534 0.000 0.854 231 D CB 1.620 42.290 40.800 -0.216 0.000 1.148 231 D HN 0.104 nan 8.370 nan 0.000 0.456 232 F N 1.941 121.361 119.950 -0.884 0.000 2.404 232 F HA 0.275 4.803 4.527 0.001 0.000 0.339 232 F C 1.166 176.333 175.800 -1.056 0.000 1.105 232 F CA -0.435 56.949 58.000 -1.028 0.000 1.087 232 F CB 1.192 39.346 39.000 -1.410 0.000 1.143 232 F HN 0.161 nan 8.300 nan 0.000 0.491 233 H N 2.170 120.839 119.070 -0.668 0.000 2.797 233 H HA 0.380 4.937 4.556 0.001 0.000 0.372 233 H C -1.011 173.721 175.328 -0.993 0.000 1.168 233 H CA -0.860 54.716 56.048 -0.786 0.000 1.163 233 H CB 2.520 31.645 29.762 -1.062 0.000 1.778 233 H HN 0.776 nan 8.280 nan 0.000 0.551 234 W N 1.421 122.362 121.300 -0.599 0.000 3.118 234 W HA 0.530 5.190 4.660 0.001 0.000 0.328 234 W C -2.177 174.332 176.519 -0.017 0.000 1.239 234 W CA -1.094 56.079 57.345 -0.286 0.000 1.176 234 W CB 0.814 30.250 29.460 -0.040 0.000 1.433 234 W HN 0.495 nan 8.180 nan 0.000 0.562 235 L N 0.167 121.579 121.223 0.315 0.000 2.479 235 L HA 0.775 5.116 4.340 0.001 0.000 0.255 235 L C -1.738 175.286 176.870 0.256 0.000 1.026 235 L CA -1.456 53.427 54.840 0.072 0.000 0.842 235 L CB 1.662 43.538 42.059 -0.304 0.000 1.444 235 L HN 0.419 nan 8.230 nan 0.000 0.409 236 L N 2.308 123.643 121.223 0.187 0.000 2.265 236 L HA 0.542 4.883 4.340 0.001 0.000 0.289 236 L C -0.765 176.154 176.870 0.081 0.000 1.033 236 L CA -0.515 54.412 54.840 0.146 0.000 0.814 236 L CB 1.582 43.751 42.059 0.183 0.000 1.203 236 L HN 0.583 nan 8.230 nan 0.000 0.423 237 L N 3.862 125.119 121.223 0.057 0.000 2.265 237 L HA 0.368 4.709 4.340 0.001 0.000 0.288 237 L C -0.169 176.738 176.870 0.062 0.000 1.058 237 L CA -0.080 54.798 54.840 0.063 0.000 0.809 237 L CB 0.660 42.777 42.059 0.096 0.000 1.179 237 L HN 0.422 nan 8.230 nan 0.000 0.429 238 D N 6.594 127.031 120.400 0.061 0.000 2.382 238 D HA 0.146 4.787 4.640 0.001 0.000 0.240 238 D C -2.319 174.018 176.300 0.061 0.000 1.146 238 D CA -1.156 52.880 54.000 0.060 0.000 0.897 238 D CB 0.293 41.124 40.800 0.051 0.000 1.197 238 D HN 0.366 nan 8.370 nan 0.000 0.432 239 P HA -0.045 nan 4.420 nan 0.000 0.262 239 P C 0.546 177.860 177.300 0.023 0.000 1.182 239 P CA 0.454 63.587 63.100 0.055 0.000 0.761 239 P CB 0.299 32.027 31.700 0.047 0.000 0.795 240 N N 0.167 118.867 118.700 0.001 0.000 2.909 240 N HA -0.195 4.546 4.740 0.001 0.000 0.242 240 N C -0.259 175.238 175.510 -0.021 0.000 0.975 240 N CA 1.189 54.228 53.050 -0.019 0.000 0.921 240 N CB -1.224 37.258 38.487 -0.010 0.000 1.112 240 N HN 0.469 nan 8.380 nan 0.000 0.581 241 D N -0.783 119.609 120.400 -0.012 0.000 2.326 241 D HA 0.548 5.189 4.640 0.001 0.000 0.251 241 D C -0.541 175.743 176.300 -0.026 0.000 1.023 241 D CA 0.251 54.247 54.000 -0.008 0.000 0.966 241 D CB 1.038 41.848 40.800 0.016 0.000 1.156 241 D HN 0.071 nan 8.370 nan 0.000 0.494 242 T N 0.928 115.473 114.554 -0.016 0.000 2.824 242 T HA 0.428 4.779 4.350 0.001 0.000 0.282 242 T C -0.471 174.226 174.700 -0.005 0.000 0.993 242 T CA -0.669 61.424 62.100 -0.012 0.000 0.967 242 T CB 1.323 70.184 68.868 -0.011 0.000 0.960 242 T HN 0.150 nan 8.240 nan 0.000 0.441 243 V N 3.217 123.146 119.914 0.025 0.000 2.546 243 V HA 0.510 4.631 4.120 0.001 0.000 0.284 243 V C 0.421 176.413 176.094 -0.169 0.000 1.050 243 V CA -0.597 61.625 62.300 -0.129 0.000 0.981 243 V CB 1.204 32.906 31.823 -0.201 0.000 0.990 243 V HN 0.962 nan 8.190 nan 0.000 0.474 244 T N 5.047 119.414 114.554 -0.313 0.000 2.809 244 T HA 0.624 4.975 4.350 0.001 0.000 0.284 244 T C -0.730 173.723 174.700 -0.412 0.000 0.992 244 T CA -0.069 61.895 62.100 -0.227 0.000 0.957 244 T CB 0.591 69.395 68.868 -0.106 0.000 0.942 244 T HN 0.337 nan 8.240 nan 0.000 0.439 245 F N 2.700 122.630 119.950 -0.033 0.000 2.404 245 F HA 0.504 5.032 4.527 0.001 0.000 0.354 245 F C 1.064 176.838 175.800 -0.044 0.000 1.122 245 F CA -0.851 57.086 58.000 -0.104 0.000 1.080 245 F CB 1.495 40.419 39.000 -0.127 0.000 1.131 245 F HN 0.445 nan 8.300 nan 0.000 0.471 246 T N 1.801 116.399 114.554 0.073 0.000 2.812 246 T HA 0.809 5.160 4.350 0.001 0.000 0.282 246 T C -0.958 173.740 174.700 -0.003 0.000 0.990 246 T CA -0.712 61.361 62.100 -0.045 0.000 0.960 246 T CB 1.057 69.877 68.868 -0.078 0.000 0.948 246 T HN 0.477 nan 8.240 nan 0.000 0.438 247 F N 0.766 120.601 119.950 -0.190 0.000 2.703 247 F HA 0.668 5.196 4.527 0.001 0.000 0.308 247 F C -0.450 175.310 175.800 -0.066 0.000 1.126 247 F CA -1.149 56.721 58.000 -0.218 0.000 0.959 247 F CB 1.278 39.979 39.000 -0.498 0.000 1.297 247 F HN 0.488 nan 8.300 nan 0.000 0.441 248 N N 0.505 119.224 118.700 0.032 0.000 2.305 248 N HA 0.551 5.292 4.740 0.001 0.000 0.248 248 N C -0.169 175.189 175.510 -0.253 0.000 1.290 248 N CA 0.080 53.169 53.050 0.065 0.000 0.873 248 N CB 1.182 39.713 38.487 0.074 0.000 1.261 248 N HN 1.528 nan 8.380 nan 0.000 0.504 249 G N -1.182 107.227 108.800 -0.652 0.000 2.339 249 G HA2 0.492 4.453 3.960 0.001 0.000 0.381 249 G HA3 0.492 4.453 3.960 0.001 0.000 0.381 249 G C -0.198 174.162 174.900 -0.900 0.000 1.400 249 G CA -0.092 44.333 45.100 -1.124 0.000 1.002 249 G HN 1.067 nan 8.290 nan 0.000 0.633 250 A N -1.446 120.393 122.820 -1.635 0.000 2.826 250 A HA -0.011 4.310 4.320 0.001 0.000 0.274 250 A C 0.271 177.637 177.584 -0.364 0.000 1.443 250 A CA 2.091 53.606 52.037 -0.870 0.000 0.833 250 A CB -1.827 16.886 19.000 -0.479 0.000 1.023 250 A HN 2.338 nan 8.150 nan 0.000 0.600 251 F N 0.605 120.239 119.950 -0.526 0.000 2.444 251 F HA 0.662 5.190 4.527 0.001 0.000 0.342 251 F C -0.327 175.246 175.800 -0.378 0.000 1.121 251 F CA -1.943 55.793 58.000 -0.440 0.000 0.997 251 F CB 0.890 39.505 39.000 -0.640 0.000 1.130 251 F HN 0.122 nan 8.300 nan 0.000 0.454 252 I N 6.328 126.323 120.570 -0.958 0.000 2.307 252 I HA 0.391 4.562 4.170 0.001 0.000 0.289 252 I C 0.248 175.687 176.117 -1.130 0.000 1.021 252 I CA -0.610 60.218 61.300 -0.787 0.000 1.224 252 I CB 0.468 38.187 38.000 -0.468 0.000 1.376 252 I HN 0.702 nan 8.210 nan 0.000 0.470 253 A N 9.914 132.207 122.820 -0.877 0.000 2.310 253 A HA 0.724 5.045 4.320 0.001 0.000 0.299 253 A C -2.358 175.120 177.584 -0.176 0.000 1.147 253 A CA -1.347 50.281 52.037 -0.682 0.000 0.818 253 A CB 0.232 19.093 19.000 -0.232 0.000 1.096 253 A HN 0.459 nan 8.150 nan 0.000 0.495 254 P HA 0.121 nan 4.420 nan 0.000 0.276 254 P C -0.455 176.897 177.300 0.086 0.000 1.243 254 P CA 0.224 63.347 63.100 0.039 0.000 0.768 254 P CB 1.476 33.218 31.700 0.069 0.000 0.856 255 D N 3.365 123.802 120.400 0.062 0.000 2.262 255 D HA 0.018 4.659 4.640 0.001 0.000 0.212 255 D C 0.152 176.411 176.300 -0.067 0.000 0.964 255 D CA 0.980 55.009 54.000 0.048 0.000 0.875 255 D CB 0.520 41.381 40.800 0.101 0.000 0.996 255 D HN 0.261 nan 8.370 nan 0.000 0.497 256 R N -0.587 119.874 120.500 -0.064 0.000 2.686 256 R HA 0.478 4.819 4.340 0.001 0.000 0.283 256 R C -0.801 175.426 176.300 -0.120 0.000 0.978 256 R CA -0.575 55.468 56.100 -0.094 0.000 0.897 256 R CB 2.142 32.425 30.300 -0.028 0.000 1.192 256 R HN -0.097 nan 8.270 nan 0.000 0.457 257 T N -0.034 114.411 114.554 -0.182 0.000 2.936 257 T HA 0.509 4.860 4.350 0.001 0.000 0.282 257 T C -0.365 174.201 174.700 -0.222 0.000 1.003 257 T CA -0.349 61.616 62.100 -0.226 0.000 1.005 257 T CB 1.131 69.785 68.868 -0.356 0.000 1.097 257 T HN 0.429 nan 8.240 nan 0.000 0.532 258 S N 1.082 116.574 115.700 -0.347 0.000 2.503 258 S HA 0.742 5.213 4.470 0.001 0.000 0.301 258 S C -1.449 172.776 174.600 -0.625 0.000 1.087 258 S CA -0.464 57.558 58.200 -0.297 0.000 1.042 258 S CB 0.644 63.753 63.200 -0.151 0.000 1.043 258 S HN 0.557 nan 8.310 nan 0.000 0.489 259 F N 1.882 121.758 119.950 -0.125 0.000 2.529 259 F HA 0.540 5.068 4.527 0.001 0.000 0.320 259 F C -0.475 175.299 175.800 -0.044 0.000 1.118 259 F CA -0.954 56.944 58.000 -0.170 0.000 0.915 259 F CB 0.984 39.937 39.000 -0.078 0.000 1.161 259 F HN 0.396 nan 8.300 nan 0.000 0.445 260 F N 2.444 122.455 119.950 0.102 0.000 2.471 260 F HA 0.417 4.945 4.527 0.002 0.000 0.353 260 F C 0.984 176.791 175.800 0.012 0.000 1.113 260 F CA -0.969 57.034 58.000 0.004 0.000 1.262 260 F CB 0.375 39.371 39.000 -0.006 0.000 1.146 260 F HN 0.373 nan 8.300 nan 0.000 0.578 264 E N 0.109 120.303 120.200 -0.010 0.000 2.248 264 E HA 0.624 4.975 4.350 0.001 0.000 0.267 264 E C -0.790 175.793 176.600 -0.027 0.000 0.877 264 E CA -0.504 55.883 56.400 -0.022 0.000 0.759 264 E CB 2.410 32.108 29.700 -0.003 0.000 1.182 264 E HN 0.693 nan 8.360 nan 0.000 0.418 265 S N 2.514 118.188 115.700 -0.044 0.000 2.618 265 S HA 0.567 5.038 4.470 0.001 0.000 0.277 265 S C -1.336 173.240 174.600 -0.039 0.000 1.138 265 S CA -1.006 57.172 58.200 -0.036 0.000 0.844 265 S CB 1.189 64.368 63.200 -0.035 0.000 1.127 265 S HN 0.402 nan 8.310 nan 0.000 0.474 266 L N 1.510 122.710 121.223 -0.038 0.000 2.329 266 L HA 0.760 5.101 4.340 0.001 0.000 0.279 266 L C 0.119 176.940 176.870 -0.082 0.000 1.014 266 L CA -0.181 54.637 54.840 -0.037 0.000 0.814 266 L CB 1.277 43.340 42.059 0.007 0.000 1.257 266 L HN 1.131 nan 8.230 nan 0.000 0.424 267 G N 3.911 112.665 108.800 -0.078 0.000 2.372 267 G HA2 0.585 4.546 3.960 0.001 0.000 0.323 267 G HA3 0.585 4.546 3.960 0.001 0.000 0.323 267 G C -1.196 173.643 174.900 -0.102 0.000 1.152 267 G CA -0.267 44.770 45.100 -0.106 0.000 0.906 267 G HN 0.424 nan 8.290 nan 0.000 0.460 268 V N 1.758 121.586 119.914 -0.143 0.000 2.789 268 V HA 0.473 4.594 4.120 0.001 0.000 0.311 268 V C -0.470 175.551 176.094 -0.122 0.000 1.073 268 V CA -0.941 61.285 62.300 -0.123 0.000 0.921 268 V CB 1.999 33.705 31.823 -0.195 0.000 1.009 268 V HN 0.770 nan 8.190 nan 0.000 0.426 269 Q N 1.788 121.537 119.800 -0.085 0.000 2.333 269 Q HA 0.761 5.102 4.340 0.001 0.000 0.265 269 Q C -0.701 175.253 176.000 -0.077 0.000 0.989 269 Q CA -0.184 55.567 55.803 -0.087 0.000 0.842 269 Q CB 2.067 30.764 28.738 -0.069 0.000 1.262 269 Q HN 0.777 nan 8.270 nan 0.000 0.451 270 S N 0.679 116.324 115.700 -0.092 0.000 2.588 270 S HA 0.220 4.691 4.470 0.001 0.000 0.269 270 S C -1.002 173.548 174.600 -0.083 0.000 1.157 270 S CA -0.601 57.546 58.200 -0.089 0.000 0.824 270 S CB 1.115 64.254 63.200 -0.103 0.000 1.126 270 S HN 0.780 nan 8.310 nan 0.000 0.464 271 D N 0.926 121.282 120.400 -0.073 0.000 2.441 271 D HA 0.248 4.889 4.640 0.001 0.000 0.210 271 D C 0.694 176.959 176.300 -0.057 0.000 1.102 271 D CA -0.070 53.893 54.000 -0.061 0.000 0.840 271 D CB 0.054 40.826 40.800 -0.047 0.000 0.990 271 D HN 0.514 nan 8.370 nan 0.000 0.505 272 A N 2.585 125.364 122.820 -0.067 0.000 2.477 272 A HA 0.411 4.732 4.320 0.001 0.000 0.246 272 A C -2.107 175.448 177.584 -0.049 0.000 1.078 272 A CA -0.885 51.118 52.037 -0.057 0.000 0.770 272 A CB -0.021 18.937 19.000 -0.071 0.000 1.011 272 A HN 0.062 nan 8.150 nan 0.000 0.494 273 P HA 0.211 nan 4.420 nan 0.000 0.272 273 P C -0.493 176.793 177.300 -0.024 0.000 1.223 273 P CA -0.091 62.992 63.100 -0.028 0.000 0.784 273 P CB 0.486 32.175 31.700 -0.018 0.000 0.923 274 L N 1.475 122.683 121.223 -0.026 0.000 2.439 274 L HA 0.315 4.655 4.340 0.001 0.000 0.269 274 L C 0.875 177.745 176.870 -0.001 0.000 1.179 274 L CA 0.444 55.273 54.840 -0.019 0.000 0.828 274 L CB 0.029 42.071 42.059 -0.028 0.000 1.106 274 L HN 0.451 nan 8.230 nan 0.000 0.467 275 D N -0.442 119.966 120.400 0.013 0.000 2.744 275 D HA 0.264 4.905 4.640 0.001 0.000 0.304 275 D C 0.474 176.791 176.300 0.028 0.000 1.179 275 D CA 0.488 54.500 54.000 0.020 0.000 1.024 275 D CB 1.596 42.410 40.800 0.024 0.000 1.453 275 D HN 0.550 nan 8.370 nan 0.000 0.529 276 S N -1.882 113.832 115.700 0.023 0.000 2.967 276 S HA -0.281 4.190 4.470 0.001 0.000 0.297 276 S C 0.514 175.128 174.600 0.023 0.000 1.312 276 S CA 1.386 59.599 58.200 0.020 0.000 1.163 276 S CB -3.109 60.100 63.200 0.015 0.000 1.377 276 S HN 1.138 nan 8.310 nan 0.000 0.724 277 c N -0.013 118.606 118.600 0.031 0.000 2.626 277 c HA 0.878 5.449 4.570 0.001 0.000 0.310 277 c C 0.215 174.332 174.090 0.045 0.000 1.191 277 c CA -1.508 54.840 56.329 0.032 0.000 1.517 277 c CB 1.283 43.810 42.510 0.029 0.000 2.102 277 c HN 0.566 nan 8.230 nan 0.000 0.479 278 R N 0.658 121.178 120.500 0.033 0.000 2.531 278 R HA 0.716 5.056 4.340 0.001 0.000 0.273 278 R C 0.320 176.630 176.300 0.017 0.000 1.070 278 R CA 0.557 56.679 56.100 0.038 0.000 1.112 278 R CB 1.400 31.712 30.300 0.020 0.000 1.049 278 R HN 1.176 nan 8.270 nan 0.000 0.508 279 G N 0.101 108.911 108.800 0.016 0.000 2.667 279 G HA2 0.204 4.165 3.960 0.001 0.000 0.294 279 G HA3 0.204 4.165 3.960 0.001 0.000 0.294 279 G C -1.014 173.751 174.900 -0.224 0.000 1.467 279 G CA -0.465 44.544 45.100 -0.151 0.000 0.852 279 G HN 0.577 nan 8.290 nan 0.000 0.521 280 D N -0.572 119.575 120.400 -0.421 0.000 2.510 280 D HA 0.124 4.765 4.640 0.001 0.000 0.234 280 D C -0.196 175.840 176.300 -0.440 0.000 1.178 280 D CA 0.212 54.042 54.000 -0.283 0.000 0.816 280 D CB 1.326 42.074 40.800 -0.086 0.000 1.143 280 D HN 0.385 nan 8.370 nan 0.000 0.526 281 c N 1.597 119.778 118.600 -0.697 0.000 2.322 281 c HA 0.677 5.247 4.570 0.001 0.000 0.324 281 c C -1.104 172.628 174.090 -0.596 0.000 1.249 281 c CA -0.487 55.577 56.329 -0.442 0.000 1.453 281 c CB -1.186 41.202 42.510 -0.204 0.000 2.145 281 c HN -0.065 nan 8.230 nan 0.000 0.466 282 F N 4.658 124.655 119.950 0.078 0.000 2.577 282 F HA 0.717 5.245 4.527 0.002 0.000 0.318 282 F C 0.398 176.288 175.800 0.151 0.000 1.065 282 F CA -0.320 57.730 58.000 0.084 0.000 0.929 282 F CB 1.519 40.525 39.000 0.010 0.000 1.237 282 F HN 0.825 nan 8.300 nan 0.000 0.468 283 H N -3.132 116.042 119.070 0.173 0.000 2.933 283 H HA 0.390 4.947 4.556 0.002 0.000 0.310 283 H C 0.455 175.818 175.328 0.058 0.000 1.351 283 H CA -0.490 55.606 56.048 0.080 0.000 1.137 283 H CB 0.827 30.610 29.762 0.035 0.000 1.853 283 H HN 0.374 nan 8.280 nan 0.000 0.539 284 S N -0.814 114.892 115.700 0.009 0.000 2.400 284 S HA -0.113 4.358 4.470 0.001 0.000 0.232 284 S C 1.774 176.271 174.600 -0.172 0.000 1.025 284 S CA 0.965 59.128 58.200 -0.061 0.000 0.993 284 S CB -0.813 62.394 63.200 0.011 0.000 0.808 284 S HN 0.853 nan 8.310 nan 0.000 0.478 285 G N -0.125 108.466 108.800 -0.347 0.000 3.189 285 G HA2 0.565 4.526 3.960 0.001 0.000 0.225 285 G HA3 0.565 4.526 3.960 0.001 0.000 0.225 285 G C 0.627 175.228 174.900 -0.498 0.000 1.159 285 G CA 0.091 45.015 45.100 -0.293 0.000 0.763 285 G HN 1.087 nan 8.290 nan 0.000 0.549 286 G N -0.681 107.647 108.800 -0.787 0.000 2.204 286 G HA2 0.154 4.115 3.960 0.001 0.000 0.153 286 G HA3 0.154 4.115 3.960 0.001 0.000 0.153 286 G C -0.730 174.080 174.900 -0.151 0.000 1.295 286 G CA -0.067 44.838 45.100 -0.325 0.000 1.257 286 G HN 0.566 nan 8.290 nan 0.000 0.495 287 T N 0.825 115.405 114.554 0.044 0.000 2.861 287 T HA 0.665 5.015 4.350 0.001 0.000 0.287 287 T C -0.325 174.417 174.700 0.069 0.000 1.003 287 T CA -0.211 61.918 62.100 0.048 0.000 0.977 287 T CB 1.687 70.555 68.868 0.001 0.000 0.996 287 T HN 0.573 nan 8.240 nan 0.000 0.448 288 I N 2.917 123.489 120.570 0.002 0.000 2.307 288 I HA 0.389 4.559 4.170 0.001 0.000 0.289 288 I C -0.552 175.514 176.117 -0.085 0.000 1.021 288 I CA -0.786 60.504 61.300 -0.018 0.000 1.224 288 I CB 1.235 39.218 38.000 -0.028 0.000 1.376 288 I HN 0.254 nan 8.210 nan 0.000 0.470 289 V N 5.507 125.388 119.914 -0.055 0.000 2.334 289 V HA 0.565 4.686 4.120 0.001 0.000 0.281 289 V C -0.079 175.990 176.094 -0.043 0.000 1.016 289 V CA -0.128 62.135 62.300 -0.062 0.000 0.832 289 V CB 1.320 33.115 31.823 -0.047 0.000 0.999 289 V HN 0.784 nan 8.190 nan 0.000 0.439 290 S N 2.773 118.442 115.700 -0.050 0.000 2.552 290 S HA 0.416 4.887 4.470 0.001 0.000 0.272 290 S C 0.404 174.972 174.600 -0.053 0.000 1.150 290 S CA -0.272 57.902 58.200 -0.043 0.000 0.849 290 S CB 2.318 65.495 63.200 -0.039 0.000 1.113 290 S HN 0.553 nan 8.310 nan 0.000 0.458 291 S N 1.753 117.423 115.700 -0.050 0.000 2.524 291 S HA 0.356 4.827 4.470 0.001 0.000 0.215 291 S C 0.412 174.965 174.600 -0.080 0.000 0.986 291 S CA -0.267 57.898 58.200 -0.059 0.000 0.911 291 S CB -0.185 62.987 63.200 -0.046 0.000 0.805 291 S HN 0.557 nan 8.310 nan 0.000 0.501 292 L N 3.030 124.207 121.223 -0.076 0.000 2.461 292 L HA 0.162 4.503 4.340 0.001 0.000 0.272 292 L C -1.152 175.604 176.870 -0.192 0.000 1.197 292 L CA -1.352 53.428 54.840 -0.101 0.000 0.836 292 L CB 0.079 42.109 42.059 -0.047 0.000 1.105 292 L HN -0.003 nan 8.230 nan 0.000 0.477 293 P HA -0.051 nan 4.420 nan 0.000 0.225 293 P C -0.165 176.624 177.300 -0.851 0.000 1.156 293 P CA 1.202 63.885 63.100 -0.696 0.000 0.787 293 P CB 0.215 31.278 31.700 -1.060 0.000 0.802 294 F N -0.240 119.689 119.950 -0.036 0.000 2.631 294 F HA 0.553 5.081 4.527 0.001 0.000 0.328 294 F C 0.126 175.895 175.800 -0.052 0.000 1.067 294 F CA -1.138 56.833 58.000 -0.049 0.000 0.969 294 F CB 1.441 40.398 39.000 -0.071 0.000 1.332 294 F HN -0.296 nan 8.300 nan 0.000 0.490 295 Q N -0.287 119.599 119.800 0.143 0.000 2.377 295 Q HA 0.318 4.659 4.340 0.001 0.000 0.279 295 Q C -1.627 174.368 176.000 -0.009 0.000 1.049 295 Q CA -0.806 55.033 55.803 0.059 0.000 0.825 295 Q CB 1.796 30.567 28.738 0.054 0.000 1.401 295 Q HN 0.667 nan 8.270 nan 0.000 0.404 296 N N 1.528 120.220 118.700 -0.013 0.000 2.282 296 N HA 0.249 4.990 4.740 0.001 0.000 0.240 296 N C -0.108 175.489 175.510 0.144 0.000 1.182 296 N CA 0.149 53.175 53.050 -0.041 0.000 0.874 296 N CB 0.389 38.820 38.487 -0.092 0.000 1.126 296 N HN 0.764 nan 8.380 nan 0.000 0.516 297 I N -0.086 120.559 120.570 0.125 0.000 2.296 297 I HA 0.028 4.199 4.170 0.001 0.000 0.242 297 I C 0.400 176.497 176.117 -0.032 0.000 1.087 297 I CA 0.590 61.900 61.300 0.018 0.000 1.393 297 I CB 0.142 38.085 38.000 -0.095 0.000 1.093 297 I HN 0.090 nan 8.210 nan 0.000 0.421 298 N N -0.749 117.899 118.700 -0.088 0.000 2.452 298 N HA 0.069 4.810 4.740 0.001 0.000 0.277 298 N C 0.338 175.590 175.510 -0.430 0.000 1.078 298 N CA 0.120 53.014 53.050 -0.262 0.000 0.947 298 N CB 1.698 39.959 38.487 -0.377 0.000 1.655 298 N HN -0.010 nan 8.380 nan 0.000 0.490 299 S N 2.285 117.474 115.700 -0.852 0.000 2.461 299 S HA 0.118 4.589 4.470 0.001 0.000 0.228 299 S C 0.446 174.836 174.600 -0.350 0.000 1.005 299 S CA 0.481 58.087 58.200 -0.989 0.000 0.942 299 S CB 0.121 62.655 63.200 -1.109 0.000 0.776 299 S HN 0.506 nan 8.310 nan 0.000 0.514 300 R N 2.400 122.764 120.500 -0.227 0.000 2.239 300 R HA 0.481 4.822 4.340 0.001 0.000 0.332 300 R C -0.540 175.747 176.300 -0.022 0.000 0.988 300 R CA -0.023 56.023 56.100 -0.091 0.000 0.859 300 R CB 1.372 31.636 30.300 -0.060 0.000 1.148 300 R HN 0.514 nan 8.270 nan 0.000 0.482 301 T N -1.482 113.075 114.554 0.005 0.000 2.901 301 T HA 0.682 5.032 4.350 0.001 0.000 0.293 301 T C -0.186 174.557 174.700 0.071 0.000 1.084 301 T CA -0.858 61.279 62.100 0.062 0.000 1.008 301 T CB 1.817 70.705 68.868 0.034 0.000 1.170 301 T HN 0.251 nan 8.240 nan 0.000 0.509 302 V N -1.810 118.174 119.914 0.117 0.000 2.962 302 V HA 0.990 5.111 4.120 0.001 0.000 0.313 302 V C 0.602 176.788 176.094 0.153 0.000 1.099 302 V CA 0.192 62.561 62.300 0.116 0.000 0.971 302 V CB 0.665 32.553 31.823 0.109 0.000 1.028 302 V HN 2.137 nan 8.190 nan 0.000 0.430 303 G N 2.973 111.843 108.800 0.116 0.000 2.466 303 G HA2 -0.112 3.849 3.960 0.001 0.000 0.218 303 G HA3 -0.112 3.849 3.960 0.001 0.000 0.218 303 G C -0.558 174.368 174.900 0.044 0.000 1.237 303 G CA -0.120 45.046 45.100 0.110 0.000 0.954 303 G HN 1.088 nan 8.290 nan 0.000 0.580 304 K N 0.168 120.574 120.400 0.011 0.000 2.281 304 K HA 0.590 4.911 4.320 0.001 0.000 0.272 304 K C -0.591 175.985 176.600 -0.040 0.000 1.048 304 K CA -0.372 55.908 56.287 -0.012 0.000 0.898 304 K CB 1.096 33.587 32.500 -0.015 0.000 1.128 304 K HN 0.622 nan 8.250 nan 0.000 0.460 305 c N 3.139 121.724 118.600 -0.025 0.000 2.707 305 c HA 0.540 5.111 4.570 0.001 0.000 0.313 305 c C -2.121 171.952 174.090 -0.028 0.000 1.209 305 c CA -1.680 54.631 56.329 -0.030 0.000 1.635 305 c CB 1.276 43.782 42.510 -0.007 0.000 2.206 305 c HN 0.704 nan 8.230 nan 0.000 0.485 306 P HA 0.272 nan 4.420 nan 0.000 0.270 306 P C -0.730 176.590 177.300 0.033 0.000 1.223 306 P CA -0.133 62.940 63.100 -0.044 0.000 0.785 306 P CB 0.512 32.179 31.700 -0.055 0.000 0.923 307 R N 0.587 121.132 120.500 0.075 0.000 2.543 307 R HA 0.172 4.513 4.340 0.001 0.000 0.277 307 R C -0.067 176.373 176.300 0.233 0.000 1.074 307 R CA -0.174 56.034 56.100 0.179 0.000 1.076 307 R CB -0.221 30.223 30.300 0.241 0.000 0.993 307 R HN 0.461 nan 8.270 nan 0.000 0.459 308 Y N 3.464 123.811 120.300 0.079 0.000 2.377 308 Y HA 0.338 4.889 4.550 0.002 0.000 0.330 308 Y C -0.249 175.671 175.900 0.033 0.000 1.108 308 Y CA -0.362 57.764 58.100 0.044 0.000 1.308 308 Y CB 0.598 39.061 38.460 0.005 0.000 1.216 308 Y HN 0.342 nan 8.280 nan 0.000 0.518 309 V N 3.383 122.869 119.914 -0.714 0.000 3.001 309 V HA 0.503 4.623 4.120 0.001 0.000 0.314 309 V C 0.368 175.934 176.094 -0.879 0.000 1.099 309 V CA -1.188 60.739 62.300 -0.621 0.000 0.989 309 V CB 2.185 33.747 31.823 -0.436 0.000 1.040 309 V HN 0.828 nan 8.190 nan 0.000 0.434 310 K N -0.095 120.029 120.400 -0.461 0.000 2.217 310 K HA 0.050 4.371 4.320 0.001 0.000 0.202 310 K C 0.411 176.883 176.600 -0.213 0.000 1.051 310 K CA 0.815 56.938 56.287 -0.273 0.000 0.952 310 K CB -0.016 32.420 32.500 -0.107 0.000 0.736 310 K HN 0.761 nan 8.250 nan 0.000 0.453 311 Q N 0.846 120.513 119.800 -0.222 0.000 2.352 311 Q HA 0.032 4.373 4.340 0.001 0.000 0.260 311 Q C 0.594 176.512 176.000 -0.136 0.000 0.976 311 Q CA 0.309 56.019 55.803 -0.156 0.000 0.881 311 Q CB 1.198 29.842 28.738 -0.157 0.000 1.235 311 Q HN -0.040 nan 8.270 nan 0.000 0.419 312 K N 0.381 120.730 120.400 -0.085 0.000 2.103 312 K HA 0.034 4.355 4.320 0.001 0.000 0.204 312 K C 0.167 176.739 176.600 -0.046 0.000 1.052 312 K CA 0.661 56.914 56.287 -0.056 0.000 0.945 312 K CB 0.407 32.886 32.500 -0.033 0.000 0.722 312 K HN 0.464 nan 8.250 nan 0.000 0.443 313 S N -0.368 115.303 115.700 -0.049 0.000 2.546 313 S HA 0.514 4.985 4.470 0.001 0.000 0.272 313 S C -1.669 172.905 174.600 -0.043 0.000 1.140 313 S CA -0.872 57.308 58.200 -0.033 0.000 0.920 313 S CB 0.872 64.059 63.200 -0.022 0.000 1.083 313 S HN 0.110 nan 8.310 nan 0.000 0.476 314 L N 4.975 126.182 121.223 -0.027 0.000 2.529 314 L HA 0.467 4.808 4.340 0.001 0.000 0.260 314 L C -1.091 175.781 176.870 0.004 0.000 0.997 314 L CA -0.384 54.439 54.840 -0.029 0.000 0.885 314 L CB 1.352 43.373 42.059 -0.063 0.000 1.185 314 L HN 0.508 nan 8.230 nan 0.000 0.442 315 L N 3.665 124.887 121.223 -0.002 0.000 2.290 315 L HA 0.350 4.691 4.340 0.001 0.000 0.284 315 L C -0.270 176.606 176.870 0.011 0.000 1.078 315 L CA -0.404 54.440 54.840 0.007 0.000 0.815 315 L CB 1.404 43.463 42.059 -0.000 0.000 1.162 315 L HN 0.403 nan 8.230 nan 0.000 0.435 316 L N 4.149 125.383 121.223 0.019 0.000 2.257 316 L HA 0.507 4.848 4.340 0.001 0.000 0.290 316 L C 0.458 177.336 176.870 0.014 0.000 1.044 316 L CA -0.029 54.823 54.840 0.020 0.000 0.810 316 L CB 1.143 43.220 42.059 0.030 0.000 1.193 316 L HN 0.693 nan 8.230 nan 0.000 0.425 317 A N 3.032 125.858 122.820 0.010 0.000 2.548 317 A HA 0.346 4.667 4.320 0.001 0.000 0.247 317 A C 0.985 178.576 177.584 0.012 0.000 1.067 317 A CA 0.583 52.625 52.037 0.008 0.000 0.757 317 A CB -0.247 18.756 19.000 0.005 0.000 0.996 317 A HN 0.883 nan 8.150 nan 0.000 0.504 318 T N 0.065 114.629 114.554 0.015 0.000 3.132 318 T HA 0.526 4.877 4.350 0.001 0.000 0.274 318 T C 0.547 175.266 174.700 0.032 0.000 1.011 318 T CA 0.301 62.413 62.100 0.020 0.000 0.899 318 T CB 0.059 68.939 68.868 0.019 0.000 1.089 318 T HN 1.284 nan 8.240 nan 0.000 0.543 319 G N 1.614 110.433 108.800 0.033 0.000 2.694 319 G HA2 0.629 4.590 3.960 0.001 0.000 0.290 319 G HA3 0.629 4.590 3.960 0.001 0.000 0.290 319 G C -0.362 174.562 174.900 0.041 0.000 1.386 319 G CA -1.361 43.773 45.100 0.057 0.000 0.872 319 G HN 0.512 nan 8.290 nan 0.000 0.475 320 M N -0.135 119.504 119.600 0.065 0.000 2.113 320 M HA 0.489 4.970 4.480 0.001 0.000 0.288 320 M C 0.600 176.899 176.300 -0.002 0.000 1.225 320 M CA -0.296 55.017 55.300 0.021 0.000 1.148 320 M CB 0.659 33.271 32.600 0.020 0.000 1.388 320 M HN 0.379 nan 8.290 nan 0.000 0.469 321 R N 1.781 122.264 120.500 -0.028 0.000 2.522 321 R HA 0.038 4.378 4.340 0.001 0.000 0.284 321 R C -0.876 175.424 176.300 0.001 0.000 1.032 321 R CA 0.089 56.177 56.100 -0.020 0.000 1.049 321 R CB 0.109 30.392 30.300 -0.028 0.000 0.956 321 R HN 0.737 nan 8.270 nan 0.000 0.422 322 N N 2.936 121.638 118.700 0.003 0.000 2.406 322 N HA 0.105 4.846 4.740 0.001 0.000 0.251 322 N C -1.415 174.116 175.510 0.036 0.000 1.069 322 N CA -0.221 52.835 53.050 0.010 0.000 0.947 322 N CB 1.003 39.477 38.487 -0.021 0.000 1.111 322 N HN 0.216 nan 8.380 nan 0.000 0.497 323 V N 5.623 125.590 119.914 0.088 0.000 2.284 323 V HA 0.430 4.550 4.120 0.001 0.000 0.274 323 V C -1.917 174.202 176.094 0.042 0.000 1.023 323 V CA -1.392 60.957 62.300 0.082 0.000 0.808 323 V CB 0.680 32.589 31.823 0.143 0.000 1.035 323 V HN 0.638 nan 8.190 nan 0.000 0.445 324 P HA 0.443 nan 4.420 nan 0.000 0.278 324 P C -0.201 177.094 177.300 -0.009 0.000 1.266 324 P CA -0.528 62.568 63.100 -0.007 0.000 0.807 324 P CB 1.297 32.991 31.700 -0.010 0.000 1.094 325 E N 0.000 120.190 120.200 -0.017 0.000 2.725 325 E HA 0.000 4.351 4.350 0.001 0.000 0.291 325 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 325 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440