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 1hne_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVRAR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFEDGXYD XXPLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG XRNRGIASVL QELNVXTVVT DATA SEQUENCE SLcXXXXXXX XRRSNVcTLV GRAGVcFGDS GSPLVcXXNG XXLIHGIASF DATA SEQUENCE VRGGcAGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.003 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 17 V N 3.933 123.848 119.914 0.001 0.000 2.394 17 V HA 0.692 4.812 4.120 0.000 0.000 0.282 17 V C 1.094 177.192 176.094 0.006 0.000 1.031 17 V CA 0.448 62.753 62.300 0.008 0.000 0.881 17 V CB 1.244 33.072 31.823 0.008 0.000 0.982 17 V HN 1.152 nan 8.190 nan 0.000 0.451 18 G N 3.516 112.321 108.800 0.009 0.000 2.147 18 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 18 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 18 G C 0.452 175.355 174.900 0.005 0.000 1.005 18 G CA 0.196 45.301 45.100 0.008 0.000 0.713 18 G HN 1.294 nan 8.290 nan 0.000 0.515 19 G N -0.581 108.221 108.800 0.002 0.000 2.606 19 G HA2 0.870 4.830 3.960 0.000 0.000 0.262 19 G HA3 0.870 4.830 3.960 0.000 0.000 0.262 19 G C 0.076 174.978 174.900 0.003 0.000 1.394 19 G CA -0.308 44.791 45.100 -0.001 0.000 1.044 19 G HN 1.125 nan 8.290 nan 0.000 0.553 20 R N -1.256 119.247 120.500 0.006 0.000 2.808 20 R HA 0.588 4.928 4.340 0.000 0.000 0.272 20 R C -0.726 175.584 176.300 0.016 0.000 0.995 20 R CA -1.005 55.104 56.100 0.015 0.000 0.917 20 R CB 1.749 32.064 30.300 0.025 0.000 1.217 20 R HN 0.383 nan 8.270 nan 0.000 0.471 21 R N 0.768 121.282 120.500 0.022 0.000 2.570 21 R HA 0.220 4.560 4.340 0.000 0.000 0.277 21 R C 0.008 176.349 176.300 0.069 0.000 1.039 21 R CA 0.381 56.500 56.100 0.033 0.000 1.065 21 R CB 0.775 31.105 30.300 0.049 0.000 0.964 21 R HN 0.708 nan 8.270 nan 0.000 0.428 22 A N 3.045 125.927 122.820 0.104 0.000 2.322 22 A HA 0.204 4.524 4.320 0.000 0.000 0.269 22 A C 0.156 177.784 177.584 0.073 0.000 1.094 22 A CA -0.490 51.632 52.037 0.142 0.000 0.807 22 A CB 0.466 19.592 19.000 0.209 0.000 1.047 22 A HN 0.806 nan 8.150 nan 0.000 0.487 23 R N 1.225 121.682 120.500 -0.071 0.000 2.590 23 R HA 0.237 4.577 4.340 0.000 0.000 0.274 23 R C -2.522 173.551 176.300 -0.377 0.000 1.061 23 R CA -1.181 54.805 56.100 -0.189 0.000 1.081 23 R CB 0.084 30.263 30.300 -0.203 0.000 0.984 23 R HN 0.385 nan 8.270 nan 0.000 0.448 24 P HA -0.070 nan 4.420 nan 0.000 0.261 24 P C -1.027 175.938 177.300 -0.558 0.000 1.183 24 P CA 0.687 63.156 63.100 -1.051 0.000 0.761 24 P CB 0.297 31.507 31.700 -0.817 0.000 0.785 25 H N 1.038 119.927 119.070 -0.302 0.000 2.958 25 H HA -0.226 4.330 4.556 0.000 0.000 0.274 25 H C 1.273 176.411 175.328 -0.317 0.000 1.184 25 H CA 0.804 56.732 56.048 -0.201 0.000 1.143 25 H CB -1.855 27.825 29.762 -0.137 0.000 1.297 25 H HN 0.573 nan 8.280 nan 0.000 0.356 26 A N -0.498 122.043 122.820 -0.464 0.000 2.015 26 A HA -0.032 4.288 4.320 0.000 0.000 0.219 26 A C 0.914 177.841 177.584 -1.095 0.000 1.163 26 A CA 1.064 52.582 52.037 -0.864 0.000 0.646 26 A CB -0.151 18.123 19.000 -1.210 0.000 0.806 26 A HN 0.407 nan 8.150 nan 0.000 0.448 27 W N -0.475 120.654 121.300 -0.285 0.000 2.319 27 W HA 0.378 5.038 4.660 0.000 0.000 0.288 27 W C -2.130 173.929 176.519 -0.768 0.000 0.959 27 W CA -1.962 54.970 57.345 -0.688 0.000 1.784 27 W CB 0.801 29.850 29.460 -0.685 0.000 1.848 27 W HN 0.105 nan 8.180 nan 0.000 0.408 28 P HA -0.162 nan 4.420 nan 0.000 0.234 28 P C 0.871 178.153 177.300 -0.030 0.000 1.167 28 P CA 0.946 63.986 63.100 -0.100 0.000 0.763 28 P CB -0.160 31.543 31.700 0.005 0.000 0.835 29 F N -2.820 117.241 119.950 0.184 0.000 2.776 29 F HA 0.385 4.912 4.527 0.000 0.000 0.300 29 F C 0.927 176.824 175.800 0.161 0.000 1.116 29 F CA -1.167 56.920 58.000 0.146 0.000 1.375 29 F CB -1.258 37.812 39.000 0.118 0.000 1.109 29 F HN -0.269 nan 8.300 nan 0.000 0.585 30 M N 2.471 122.064 119.600 -0.012 0.000 2.219 30 M HA 0.426 4.907 4.480 0.000 0.000 0.353 30 M C -0.965 175.514 176.300 0.298 0.000 1.304 30 M CA -0.252 55.140 55.300 0.154 0.000 1.115 30 M CB 0.641 33.212 32.600 -0.048 0.000 1.664 30 M HN -0.019 nan 8.290 nan 0.000 0.459 31 V N 3.736 123.860 119.914 0.349 0.000 2.864 31 V HA 0.687 4.807 4.120 0.000 0.000 0.314 31 V C -0.570 175.771 176.094 0.412 0.000 1.073 31 V CA -0.873 61.627 62.300 0.334 0.000 0.956 31 V CB 2.086 34.036 31.823 0.212 0.000 1.023 31 V HN 0.839 nan 8.190 nan 0.000 0.435 32 S N 3.366 119.200 115.700 0.224 0.000 2.478 32 S HA 0.702 5.172 4.470 0.000 0.000 0.312 32 S C -0.955 173.615 174.600 -0.051 0.000 1.094 32 S CA -0.588 57.662 58.200 0.084 0.000 1.081 32 S CB 0.543 63.558 63.200 -0.309 0.000 1.007 32 S HN 0.556 nan 8.310 nan 0.000 0.475 33 L N 4.900 125.971 121.223 -0.253 0.000 2.275 33 L HA 0.538 4.878 4.340 0.000 0.000 0.288 33 L C 0.193 176.856 176.870 -0.345 0.000 1.046 33 L CA -0.457 54.168 54.840 -0.358 0.000 0.805 33 L CB 1.341 43.003 42.059 -0.662 0.000 1.193 33 L HN 0.637 nan 8.230 nan 0.000 0.426 34 Q N 2.579 122.405 119.800 0.044 0.000 2.433 34 Q HA 0.450 4.790 4.340 0.000 0.000 0.279 34 Q C 0.167 176.342 176.000 0.291 0.000 1.105 34 Q CA -0.777 55.143 55.803 0.195 0.000 0.815 34 Q CB 3.207 31.981 28.738 0.060 0.000 1.403 34 Q HN 0.623 nan 8.270 nan 0.000 0.435 35 L N -0.279 121.064 121.223 0.200 0.000 2.445 35 L HA 0.266 4.606 4.340 0.000 0.000 0.207 35 L C 1.044 177.922 176.870 0.013 0.000 1.053 35 L CA 0.372 55.233 54.840 0.035 0.000 0.841 35 L CB 0.427 42.402 42.059 -0.140 0.000 1.074 35 L HN 0.531 nan 8.230 nan 0.000 0.479 39 G N 0.216 109.046 108.800 0.049 0.000 2.502 39 G HA2 0.503 4.463 3.960 0.000 0.000 0.311 39 G HA3 0.503 4.463 3.960 0.000 0.000 0.311 39 G C -0.397 174.592 174.900 0.148 0.000 1.270 39 G CA -0.503 44.646 45.100 0.082 0.000 0.948 39 G HN 0.304 nan 8.290 nan 0.000 0.487 40 H N 2.596 121.681 119.070 0.026 0.000 2.928 40 H HA 0.073 4.629 4.556 0.000 0.000 0.338 40 H C 0.096 175.515 175.328 0.152 0.000 1.047 40 H CA 0.685 56.734 56.048 0.002 0.000 1.435 40 H CB 0.712 30.411 29.762 -0.106 0.000 1.428 40 H HN 0.551 nan 8.280 nan 0.000 0.590 41 F N 1.678 121.285 119.950 -0.572 0.000 2.876 41 F HA 0.387 4.914 4.527 -0.000 0.000 0.344 41 F C -0.537 175.069 175.800 -0.322 0.000 1.029 41 F CA -0.604 57.227 58.000 -0.282 0.000 1.154 41 F CB 0.318 39.248 39.000 -0.118 0.000 1.040 41 F HN 0.342 nan 8.300 nan 0.000 0.576 42 c N 0.810 118.679 118.600 -1.217 0.000 3.307 42 c HA 0.757 5.327 4.570 0.000 0.000 0.333 42 c C 0.604 174.443 174.090 -0.419 0.000 1.291 42 c CA -0.487 55.459 56.329 -0.640 0.000 1.273 42 c CB 1.133 43.223 42.510 -0.699 0.000 1.580 42 c HN 0.723 nan 8.230 nan 0.000 0.481 43 G N 0.465 109.252 108.800 -0.022 0.000 2.557 43 G HA2 0.922 4.883 3.960 0.000 0.000 0.302 43 G HA3 0.922 4.883 3.960 0.000 0.000 0.302 43 G C -0.713 174.215 174.900 0.046 0.000 1.311 43 G CA 0.295 45.494 45.100 0.165 0.000 1.030 43 G HN 1.589 nan 8.290 nan 0.000 0.509 44 A N -1.771 121.123 122.820 0.124 0.000 2.564 44 A HA 0.807 5.127 4.320 0.000 0.000 0.291 44 A C -0.753 176.929 177.584 0.164 0.000 1.102 44 A CA -0.507 51.589 52.037 0.099 0.000 0.660 44 A CB 1.151 20.189 19.000 0.063 0.000 1.283 44 A HN 0.961 nan 8.150 nan 0.000 0.430 45 T N 0.926 115.566 114.554 0.143 0.000 2.861 45 T HA 0.524 4.874 4.350 0.000 0.000 0.287 45 T C -0.857 173.935 174.700 0.154 0.000 1.003 45 T CA -0.337 61.876 62.100 0.188 0.000 0.977 45 T CB 1.284 70.221 68.868 0.115 0.000 0.996 45 T HN 0.824 nan 8.240 nan 0.000 0.448 46 L N 3.542 124.887 121.223 0.203 0.000 2.361 46 L HA 0.423 4.763 4.340 0.000 0.000 0.278 46 L C 0.260 177.190 176.870 0.100 0.000 1.113 46 L CA 0.187 55.112 54.840 0.141 0.000 0.849 46 L CB 0.271 42.424 42.059 0.157 0.000 1.155 46 L HN 0.682 nan 8.230 nan 0.000 0.452 47 I N 4.127 124.735 120.570 0.063 0.000 4.181 47 I HA 0.523 4.693 4.170 0.000 0.000 0.331 47 I C 0.350 176.477 176.117 0.016 0.000 1.312 47 I CA 0.543 61.849 61.300 0.011 0.000 1.146 47 I CB 0.288 38.273 38.000 -0.025 0.000 1.074 47 I HN 0.733 nan 8.210 nan 0.000 0.402 48 A N -0.735 122.125 122.820 0.067 0.000 2.586 48 A HA 0.608 4.928 4.320 0.000 0.000 0.290 48 A C -2.310 175.302 177.584 0.046 0.000 1.086 48 A CA -0.638 51.449 52.037 0.082 0.000 0.665 48 A CB 0.011 19.126 19.000 0.191 0.000 1.279 48 A HN -0.132 nan 8.150 nan 0.000 0.423 49 P HA -0.066 nan 4.420 nan 0.000 0.220 49 P C 0.531 177.714 177.300 -0.194 0.000 1.148 49 P CA 1.726 64.781 63.100 -0.075 0.000 0.803 49 P CB 0.097 31.763 31.700 -0.057 0.000 0.782 50 N N -1.771 116.808 118.700 -0.201 0.000 2.291 50 N HA 0.109 4.849 4.740 0.000 0.000 0.244 50 N C -0.751 174.393 175.510 -0.611 0.000 1.216 50 N CA -0.232 52.553 53.050 -0.441 0.000 0.879 50 N CB -0.063 38.132 38.487 -0.488 0.000 1.167 50 N HN 0.051 nan 8.380 nan 0.000 0.515 51 F N -0.351 119.521 119.950 -0.129 0.000 2.581 51 F HA 0.552 5.079 4.527 0.000 0.000 0.311 51 F C -0.413 175.343 175.800 -0.073 0.000 1.113 51 F CA -0.972 56.967 58.000 -0.101 0.000 0.935 51 F CB 2.301 41.216 39.000 -0.141 0.000 1.232 51 F HN -0.302 nan 8.300 nan 0.000 0.445 52 V N 3.986 123.997 119.914 0.162 0.000 2.823 52 V HA 0.571 4.691 4.120 0.000 0.000 0.312 52 V C -0.754 175.397 176.094 0.096 0.000 1.072 52 V CA -0.809 61.554 62.300 0.105 0.000 0.937 52 V CB 2.358 34.228 31.823 0.079 0.000 1.013 52 V HN 0.807 nan 8.190 nan 0.000 0.430 53 M N 3.854 123.495 119.600 0.069 0.000 2.383 53 M HA 0.734 5.214 4.480 0.000 0.000 0.325 53 M C -0.647 175.682 176.300 0.048 0.000 1.092 53 M CA 0.266 55.596 55.300 0.051 0.000 0.961 53 M CB 1.792 34.408 32.600 0.027 0.000 1.672 53 M HN 0.720 nan 8.290 nan 0.000 0.438 54 S N 2.585 118.302 115.700 0.030 0.000 2.880 54 S HA 0.902 5.372 4.470 0.000 0.000 0.308 54 S C -1.539 173.032 174.600 -0.049 0.000 1.195 54 S CA -0.456 57.737 58.200 -0.012 0.000 0.866 54 S CB 1.640 64.818 63.200 -0.038 0.000 1.254 54 S HN 0.923 nan 8.310 nan 0.000 0.571 55 A N 0.760 123.507 122.820 -0.122 0.000 2.309 55 A HA 0.731 5.051 4.320 0.000 0.000 0.298 55 A C 1.188 178.601 177.584 -0.286 0.000 1.165 55 A CA 0.167 52.091 52.037 -0.188 0.000 0.821 55 A CB 0.396 19.239 19.000 -0.261 0.000 1.102 55 A HN 1.332 nan 8.150 nan 0.000 0.500 56 A N 1.529 124.141 122.820 -0.346 0.000 1.948 56 A HA -0.214 4.106 4.320 0.000 0.000 0.220 56 A C 1.852 179.098 177.584 -0.563 0.000 1.177 56 A CA 1.988 53.723 52.037 -0.503 0.000 0.636 56 A CB -1.094 17.409 19.000 -0.829 0.000 0.815 56 A HN 1.125 nan 8.150 nan 0.000 0.449 57 H N -1.683 117.045 119.070 -0.570 0.000 2.491 57 H HA -0.101 4.455 4.556 0.000 0.000 0.290 57 H C 1.876 177.192 175.328 -0.020 0.000 1.050 57 H CA 1.453 57.364 56.048 -0.230 0.000 1.309 57 H CB -0.763 28.997 29.762 -0.004 0.000 1.392 57 H HN 0.429 nan 8.280 nan 0.000 0.554 58 c N 0.813 119.162 118.600 -0.419 0.000 2.432 58 c HA 0.022 4.592 4.570 0.000 0.000 0.280 58 c C 2.611 176.789 174.090 0.146 0.000 1.353 58 c CA 0.614 56.885 56.329 -0.097 0.000 1.766 58 c CB -0.522 41.893 42.510 -0.159 0.000 1.924 58 c HN 0.498 nan 8.230 nan 0.000 0.509 59 V N 0.015 119.950 119.914 0.036 0.000 3.477 59 V HA 0.218 4.338 4.120 0.000 0.000 0.297 59 V C 2.127 178.246 176.094 0.042 0.000 1.433 59 V CA 0.880 63.221 62.300 0.068 0.000 1.052 59 V CB -0.102 31.752 31.823 0.052 0.000 0.895 59 V HN 0.454 nan 8.190 nan 0.000 0.438 60 A N 1.428 124.276 122.820 0.047 0.000 1.859 60 A HA -0.196 4.124 4.320 0.000 0.000 0.217 60 A C 1.091 178.717 177.584 0.070 0.000 1.198 60 A CA 2.259 54.352 52.037 0.093 0.000 0.629 60 A CB -0.374 18.739 19.000 0.187 0.000 0.830 60 A HN 0.646 nan 8.150 nan 0.000 0.446 61 N N -1.978 116.752 118.700 0.050 0.000 2.918 61 N HA 0.482 5.222 4.740 0.000 0.000 0.270 61 N C -0.350 175.141 175.510 -0.031 0.000 1.536 61 N CA 0.026 53.086 53.050 0.015 0.000 0.877 61 N CB 1.889 40.389 38.487 0.021 0.000 1.190 61 N HN 0.083 nan 8.380 nan 0.000 0.492 62 V N -0.393 119.519 119.914 -0.003 0.000 3.184 62 V HA 0.041 4.161 4.120 0.000 0.000 0.214 62 V C 1.547 177.658 176.094 0.028 0.000 1.570 62 V CA 0.080 62.395 62.300 0.025 0.000 1.160 62 V CB 0.269 32.110 31.823 0.030 0.000 1.098 62 V HN 0.322 nan 8.190 nan 0.000 0.483 63 R N 1.695 122.204 120.500 0.014 0.000 2.339 63 R HA 0.222 4.562 4.340 0.000 0.000 0.199 63 R C 0.933 177.241 176.300 0.013 0.000 1.018 63 R CA 0.892 57.001 56.100 0.014 0.000 1.036 63 R CB -0.345 29.959 30.300 0.006 0.000 0.899 63 R HN 0.460 nan 8.270 nan 0.000 0.473 64 A N 1.788 124.613 122.820 0.008 0.000 3.173 64 A HA 0.400 4.720 4.320 0.000 0.000 0.304 64 A C -0.363 177.237 177.584 0.026 0.000 1.318 64 A CA -0.428 51.611 52.037 0.003 0.000 1.069 64 A CB 0.145 19.132 19.000 -0.022 0.000 1.147 64 A HN 0.074 nan 8.150 nan 0.000 0.547 65 R N -0.070 120.495 120.500 0.108 0.000 2.563 65 R HA 0.359 4.699 4.340 0.000 0.000 0.262 65 R C -1.788 174.561 176.300 0.081 0.000 1.128 65 R CA -0.679 55.466 56.100 0.075 0.000 0.969 65 R CB 2.088 32.414 30.300 0.043 0.000 1.251 65 R HN 0.146 nan 8.270 nan 0.000 0.442 66 V N 3.387 123.364 119.914 0.105 0.000 2.333 66 V HA 0.292 4.412 4.120 0.000 0.000 0.274 66 V C 0.006 176.186 176.094 0.143 0.000 1.028 66 V CA -0.734 61.639 62.300 0.122 0.000 0.851 66 V CB 1.550 33.470 31.823 0.161 0.000 1.000 66 V HN 0.439 nan 8.190 nan 0.000 0.456 67 V N 6.996 126.965 119.914 0.092 0.000 2.333 67 V HA 0.419 4.539 4.120 0.000 0.000 0.274 67 V C -0.156 176.019 176.094 0.134 0.000 1.028 67 V CA -0.407 61.940 62.300 0.078 0.000 0.851 67 V CB 1.249 33.064 31.823 -0.014 0.000 1.000 67 V HN 0.542 nan 8.190 nan 0.000 0.456 68 L N 3.368 124.699 121.223 0.180 0.000 2.331 68 L HA 0.820 5.160 4.340 0.000 0.000 0.275 68 L C 1.055 178.040 176.870 0.190 0.000 1.022 68 L CA 0.705 55.670 54.840 0.208 0.000 0.812 68 L CB 1.376 43.589 42.059 0.255 0.000 1.257 68 L HN 0.849 nan 8.230 nan 0.000 0.435 69 G N 1.778 110.710 108.800 0.219 0.000 2.198 69 G HA2 -0.066 3.894 3.960 0.000 0.000 0.257 69 G HA3 -0.066 3.894 3.960 0.000 0.000 0.257 69 G C 0.183 175.288 174.900 0.342 0.000 1.042 69 G CA 0.246 45.491 45.100 0.242 0.000 0.791 69 G HN 0.956 nan 8.290 nan 0.000 0.502 70 A N -1.329 121.697 122.820 0.343 0.000 2.295 70 A HA 0.879 5.199 4.320 0.000 0.000 0.318 70 A C 0.461 178.327 177.584 0.471 0.000 1.134 70 A CA 0.708 52.941 52.037 0.327 0.000 0.827 70 A CB 1.226 20.284 19.000 0.096 0.000 1.136 70 A HN 1.085 nan 8.150 nan 0.000 0.493 71 H N 0.528 119.744 119.070 0.244 0.000 1.920 71 H HA 0.229 4.785 4.556 0.000 0.000 0.186 71 H C -0.127 175.381 175.328 0.300 0.000 0.924 71 H CA 0.569 56.712 56.048 0.158 0.000 1.039 71 H CB 0.414 30.034 29.762 -0.237 0.000 1.126 71 H HN 0.546 nan 8.280 nan 0.000 0.379 72 N N 1.680 120.412 118.700 0.054 0.000 2.501 72 N HA 0.119 4.859 4.740 0.000 0.000 0.245 72 N C 0.504 176.004 175.510 -0.015 0.000 0.974 72 N CA -0.055 52.990 53.050 -0.008 0.000 0.941 72 N CB 0.796 39.303 38.487 0.034 0.000 1.122 72 N HN 0.443 nan 8.380 nan 0.000 0.507 73 L N 1.643 122.806 121.223 -0.099 0.000 2.362 73 L HA -0.106 4.234 4.340 0.000 0.000 0.219 73 L C 1.957 178.772 176.870 -0.091 0.000 1.134 73 L CA 0.851 55.578 54.840 -0.188 0.000 0.807 73 L CB -0.280 41.549 42.059 -0.384 0.000 0.927 73 L HN 0.521 nan 8.230 nan 0.000 0.447 74 S N -1.676 113.996 115.700 -0.046 0.000 2.558 74 S HA 0.106 4.576 4.470 0.000 0.000 0.217 74 S C 1.008 175.604 174.600 -0.007 0.000 0.975 74 S CA -0.302 57.885 58.200 -0.022 0.000 0.912 74 S CB 0.143 63.339 63.200 -0.007 0.000 0.776 74 S HN 0.145 nan 8.310 nan 0.000 0.526 75 R N 2.298 122.799 120.500 0.001 0.000 2.720 75 R HA 0.420 4.760 4.340 0.000 0.000 0.272 75 R C -0.028 176.281 176.300 0.016 0.000 0.991 75 R CA -1.030 55.080 56.100 0.017 0.000 1.010 75 R CB 0.839 31.162 30.300 0.039 0.000 1.141 75 R HN 0.573 nan 8.270 nan 0.000 0.494 76 R N 0.992 121.503 120.500 0.019 0.000 2.298 76 R HA 0.227 4.567 4.340 0.000 0.000 0.310 76 R C -0.924 175.397 176.300 0.034 0.000 1.068 76 R CA 0.147 56.257 56.100 0.016 0.000 0.957 76 R CB 0.622 30.930 30.300 0.012 0.000 1.003 76 R HN 0.468 nan 8.270 nan 0.000 0.454 77 E N 5.185 125.409 120.200 0.039 0.000 2.244 77 E HA 0.172 4.522 4.350 0.000 0.000 0.260 77 E C -1.950 174.678 176.600 0.046 0.000 0.884 77 E CA -2.227 54.213 56.400 0.067 0.000 0.777 77 E CB 2.386 32.155 29.700 0.115 0.000 1.197 77 E HN 0.579 nan 8.360 nan 0.000 0.416 78 P HA -0.172 nan 4.420 nan 0.000 0.222 78 P C 1.260 178.563 177.300 0.005 0.000 1.147 78 P CA 1.160 64.267 63.100 0.012 0.000 0.790 78 P CB -0.025 31.678 31.700 0.005 0.000 0.780 79 T N -3.622 110.939 114.554 0.011 0.000 3.072 79 T HA -0.008 4.342 4.350 0.000 0.000 0.266 79 T C 1.127 175.844 174.700 0.029 0.000 1.127 79 T CA 0.151 62.240 62.100 -0.018 0.000 1.107 79 T CB -0.421 68.384 68.868 -0.105 0.000 0.910 79 T HN 0.085 nan 8.240 nan 0.000 0.513 80 R N 1.379 121.909 120.500 0.049 0.000 2.641 80 R HA 0.412 4.752 4.340 0.000 0.000 0.269 80 R C -0.232 176.085 176.300 0.028 0.000 1.074 80 R CA 0.088 56.221 56.100 0.055 0.000 1.133 80 R CB 0.366 30.686 30.300 0.033 0.000 1.029 80 R HN 0.483 nan 8.270 nan 0.000 0.488 81 Q N 1.028 120.857 119.800 0.047 0.000 2.274 81 Q HA 0.349 4.689 4.340 0.000 0.000 0.268 81 Q C -1.447 174.522 176.000 -0.050 0.000 1.015 81 Q CA -0.623 55.180 55.803 0.000 0.000 0.775 81 Q CB 2.886 31.743 28.738 0.200 0.000 1.256 81 Q HN 0.271 nan 8.270 nan 0.000 0.442 82 V N 3.566 123.298 119.914 -0.303 0.000 2.417 82 V HA 0.592 4.712 4.120 0.000 0.000 0.291 82 V C -0.833 174.938 176.094 -0.539 0.000 1.024 82 V CA -0.477 61.679 62.300 -0.241 0.000 0.861 82 V CB 0.654 32.390 31.823 -0.145 0.000 0.985 82 V HN 0.580 nan 8.190 nan 0.000 0.436 83 F N 1.888 121.843 119.950 0.008 0.000 2.611 83 F HA 0.863 5.390 4.527 0.000 0.000 0.324 83 F C 0.486 176.291 175.800 0.007 0.000 1.061 83 F CA -0.686 57.316 58.000 0.003 0.000 0.954 83 F CB 1.897 40.895 39.000 -0.003 0.000 1.301 83 F HN 0.573 nan 8.300 nan 0.000 0.482 84 A N 0.561 123.498 122.820 0.195 0.000 2.269 84 A HA 0.816 5.136 4.320 0.000 0.000 0.327 84 A C -1.229 176.423 177.584 0.113 0.000 1.112 84 A CA -0.704 51.401 52.037 0.114 0.000 0.865 84 A CB 1.013 20.056 19.000 0.071 0.000 1.227 84 A HN 0.497 nan 8.150 nan 0.000 0.498 85 V N 1.321 121.284 119.914 0.081 0.000 2.407 85 V HA 0.216 4.336 4.120 0.000 0.000 0.278 85 V C 1.081 177.204 176.094 0.048 0.000 1.037 85 V CA -0.007 62.333 62.300 0.067 0.000 0.900 85 V CB 1.051 32.919 31.823 0.074 0.000 0.983 85 V HN 1.099 nan 8.190 nan 0.000 0.459 86 Q N 4.655 124.477 119.800 0.037 0.000 2.324 86 Q HA 0.261 4.601 4.340 0.000 0.000 0.207 86 Q C 0.828 176.841 176.000 0.020 0.000 0.928 86 Q CA 0.464 56.282 55.803 0.024 0.000 0.890 86 Q CB 0.742 29.486 28.738 0.009 0.000 1.001 86 Q HN 0.692 nan 8.270 nan 0.000 0.517 87 R N -0.327 120.198 120.500 0.042 0.000 2.710 87 R HA 0.545 4.885 4.340 0.000 0.000 0.270 87 R C -1.755 174.564 176.300 0.032 0.000 1.021 87 R CA -0.591 55.501 56.100 -0.013 0.000 0.889 87 R CB 1.727 32.007 30.300 -0.035 0.000 1.243 87 R HN 0.082 nan 8.270 nan 0.000 0.464 88 I N 2.074 122.583 120.570 -0.102 0.000 2.545 88 I HA 0.419 4.589 4.170 0.000 0.000 0.292 88 I C -1.204 174.823 176.117 -0.150 0.000 1.040 88 I CA -0.504 60.806 61.300 0.017 0.000 1.068 88 I CB 1.851 39.866 38.000 0.026 0.000 1.251 88 I HN 0.406 nan 8.210 nan 0.000 0.424 89 F N 4.092 124.133 119.950 0.152 0.000 2.477 89 F HA 0.494 5.021 4.527 -0.000 0.000 0.335 89 F C 0.251 176.262 175.800 0.351 0.000 1.130 89 F CA -0.601 57.535 58.000 0.227 0.000 0.948 89 F CB 1.412 40.507 39.000 0.159 0.000 1.154 89 F HN 0.346 nan 8.300 nan 0.000 0.439 90 E N 1.518 121.971 120.200 0.422 0.000 2.249 90 E HA 0.273 4.623 4.350 0.000 0.000 0.263 90 E C -0.815 175.832 176.600 0.078 0.000 0.950 90 E CA -0.657 55.883 56.400 0.233 0.000 0.827 90 E CB 2.461 32.235 29.700 0.122 0.000 1.220 90 E HN 0.543 nan 8.360 nan 0.000 0.411 91 D N -0.358 119.873 120.400 -0.282 0.000 3.443 91 D HA 0.383 5.023 4.640 0.000 0.000 0.199 91 D C -0.199 175.962 176.300 -0.233 0.000 1.137 91 D CA -0.179 53.471 54.000 -0.584 0.000 1.258 91 D CB 0.451 40.383 40.800 -1.448 0.000 1.001 91 D HN 0.442 nan 8.370 nan 0.000 0.320 99 L N 1.548 122.684 121.223 -0.145 0.000 2.861 99 L HA 0.405 4.745 4.340 0.000 0.000 0.290 99 L C -0.339 176.603 176.870 0.119 0.000 1.346 99 L CA -0.029 54.794 54.840 -0.029 0.000 0.779 99 L CB 0.658 42.561 42.059 -0.259 0.000 1.143 99 L HN 0.166 nan 8.230 nan 0.000 0.548 100 L N -0.553 120.724 121.223 0.090 0.000 2.322 100 L HA 0.459 4.799 4.340 0.000 0.000 0.269 100 L C 0.344 177.350 176.870 0.226 0.000 1.012 100 L CA -0.730 54.205 54.840 0.159 0.000 0.815 100 L CB 1.491 43.605 42.059 0.091 0.000 1.295 100 L HN 0.317 nan 8.230 nan 0.000 0.438 101 N N 0.576 119.429 118.700 0.255 0.000 2.714 101 N HA -0.208 4.532 4.740 0.000 0.000 0.253 101 N C -0.770 174.816 175.510 0.125 0.000 1.024 101 N CA 0.322 53.468 53.050 0.160 0.000 0.726 101 N CB -0.845 37.699 38.487 0.095 0.000 0.908 101 N HN 0.588 nan 8.380 nan 0.000 0.542 102 D N 1.353 121.848 120.400 0.157 0.000 2.713 102 D HA 0.382 5.022 4.640 0.000 0.000 0.229 102 D C -0.505 175.747 176.300 -0.080 0.000 1.136 102 D CA 0.053 54.098 54.000 0.075 0.000 1.010 102 D CB 0.054 41.003 40.800 0.249 0.000 1.084 102 D HN 0.467 nan 8.370 nan 0.000 0.495 103 I N 0.985 121.439 120.570 -0.193 0.000 2.752 103 I HA 0.487 4.657 4.170 0.000 0.000 0.295 103 I C -1.832 174.232 176.117 -0.087 0.000 1.219 103 I CA -0.847 60.347 61.300 -0.177 0.000 1.030 103 I CB 2.051 39.824 38.000 -0.379 0.000 1.259 103 I HN -0.113 nan 8.210 nan 0.000 0.423 104 V N 7.690 127.624 119.914 0.034 0.000 3.087 104 V HA 0.593 4.713 4.120 0.000 0.000 0.306 104 V C -1.372 174.836 176.094 0.191 0.000 1.187 104 V CA -0.457 61.936 62.300 0.154 0.000 0.999 104 V CB 2.492 34.350 31.823 0.058 0.000 1.049 104 V HN 0.578 nan 8.190 nan 0.000 0.431 105 I N 5.986 126.717 120.570 0.267 0.000 2.404 105 I HA 0.488 4.658 4.170 0.000 0.000 0.293 105 I C -0.935 175.368 176.117 0.311 0.000 0.992 105 I CA -0.678 60.724 61.300 0.170 0.000 1.149 105 I CB 1.777 39.703 38.000 -0.124 0.000 1.315 105 I HN 0.389 nan 8.210 nan 0.000 0.446 106 L N 6.007 127.389 121.223 0.265 0.000 2.325 106 L HA 0.449 4.789 4.340 0.000 0.000 0.281 106 L C -0.269 176.751 176.870 0.250 0.000 1.004 106 L CA -0.553 54.436 54.840 0.249 0.000 0.823 106 L CB 1.742 43.888 42.059 0.144 0.000 1.236 106 L HN 0.590 nan 8.230 nan 0.000 0.415 107 Q N 3.426 123.375 119.800 0.249 0.000 2.267 107 Q HA 0.476 4.816 4.340 0.000 0.000 0.255 107 Q C -0.927 175.000 176.000 -0.122 0.000 0.923 107 Q CA -0.501 55.256 55.803 -0.077 0.000 0.925 107 Q CB 1.201 29.965 28.738 0.043 0.000 1.195 107 Q HN 0.575 nan 8.270 nan 0.000 0.417 108 L N 3.102 124.170 121.223 -0.258 0.000 2.439 108 L HA 0.146 4.486 4.340 0.000 0.000 0.261 108 L C 1.399 178.209 176.870 -0.100 0.000 1.153 108 L CA -0.562 54.186 54.840 -0.154 0.000 0.808 108 L CB 0.415 42.277 42.059 -0.329 0.000 1.126 108 L HN 0.830 nan 8.230 nan 0.000 0.460 109 N N 0.441 119.164 118.700 0.039 0.000 2.501 109 N HA 0.059 4.799 4.740 0.000 0.000 0.195 109 N C 0.106 175.674 175.510 0.097 0.000 1.213 109 N CA 0.333 53.422 53.050 0.066 0.000 0.864 109 N CB 0.503 39.049 38.487 0.098 0.000 0.999 109 N HN 0.728 nan 8.380 nan 0.000 0.454 110 G N -1.631 107.198 108.800 0.049 0.000 2.489 110 G HA2 0.416 4.376 3.960 0.000 0.000 0.305 110 G HA3 0.416 4.376 3.960 0.000 0.000 0.305 110 G C -1.941 172.825 174.900 -0.223 0.000 1.311 110 G CA -0.583 44.551 45.100 0.057 0.000 0.813 110 G HN 0.068 nan 8.290 nan 0.000 0.480 111 S N -0.553 115.061 115.700 -0.142 0.000 2.482 111 S HA 0.739 5.209 4.470 0.000 0.000 0.303 111 S C 0.548 175.017 174.600 -0.219 0.000 1.091 111 S CA 0.126 58.180 58.200 -0.243 0.000 1.057 111 S CB 1.349 64.488 63.200 -0.102 0.000 1.031 111 S HN 1.301 nan 8.310 nan 0.000 0.485 112 A N 2.532 125.143 122.820 -0.348 0.000 2.425 112 A HA 0.453 4.773 4.320 0.000 0.000 0.242 112 A C 0.348 177.961 177.584 0.048 0.000 1.077 112 A CA -0.117 51.866 52.037 -0.090 0.000 0.781 112 A CB -0.063 18.878 19.000 -0.098 0.000 1.020 112 A HN 0.657 nan 8.150 nan 0.000 0.494 113 T N 3.797 118.427 114.554 0.127 0.000 2.739 113 T HA 0.298 4.648 4.350 0.000 0.000 0.298 113 T C 0.367 175.102 174.700 0.058 0.000 0.929 113 T CA -0.109 62.040 62.100 0.081 0.000 1.014 113 T CB -0.438 68.479 68.868 0.080 0.000 0.914 113 T HN 0.356 nan 8.240 nan 0.000 0.509 114 I N 5.516 126.109 120.570 0.038 0.000 2.618 114 I HA 0.201 4.371 4.170 0.000 0.000 0.284 114 I C 0.681 176.814 176.117 0.026 0.000 1.146 114 I CA 0.023 61.344 61.300 0.035 0.000 1.425 114 I CB -0.553 37.465 38.000 0.029 0.000 1.383 114 I HN 0.754 nan 8.210 nan 0.000 0.562 115 N N 4.073 122.787 118.700 0.022 0.000 3.449 115 N HA 0.422 5.162 4.740 0.000 0.000 0.312 115 N C 0.217 175.723 175.510 -0.006 0.000 1.582 115 N CA -0.203 52.849 53.050 0.003 0.000 0.850 115 N CB 0.271 38.755 38.487 -0.006 0.000 1.822 115 N HN 0.281 nan 8.380 nan 0.000 0.577 116 A N -0.488 122.314 122.820 -0.030 0.000 2.019 116 A HA -0.091 4.229 4.320 0.000 0.000 0.219 116 A C 1.186 178.738 177.584 -0.054 0.000 1.164 116 A CA 1.647 53.659 52.037 -0.042 0.000 0.644 116 A CB -1.230 17.733 19.000 -0.062 0.000 0.805 116 A HN 0.725 nan 8.150 nan 0.000 0.449 117 N N -1.681 116.971 118.700 -0.079 0.000 2.325 117 N HA 0.221 4.961 4.740 0.000 0.000 0.182 117 N C -0.905 174.617 175.510 0.020 0.000 1.088 117 N CA 0.084 53.078 53.050 -0.093 0.000 0.879 117 N CB 1.021 39.342 38.487 -0.278 0.000 0.983 117 N HN 0.181 nan 8.380 nan 0.000 0.471 118 V N 1.518 121.453 119.914 0.036 0.000 2.524 118 V HA 0.358 4.479 4.120 0.000 0.000 0.297 118 V C -0.909 175.234 176.094 0.082 0.000 1.035 118 V CA -0.686 61.662 62.300 0.080 0.000 0.867 118 V CB 1.618 33.495 31.823 0.090 0.000 1.004 118 V HN 0.023 nan 8.190 nan 0.000 0.426 119 Q N 2.469 122.339 119.800 0.117 0.000 2.462 119 Q HA 0.597 4.937 4.340 0.000 0.000 0.285 119 Q C -1.206 174.907 176.000 0.188 0.000 1.035 119 Q CA -0.730 55.152 55.803 0.132 0.000 0.799 119 Q CB 3.174 31.998 28.738 0.143 0.000 1.452 119 Q HN 0.475 nan 8.270 nan 0.000 0.404 120 V N 0.953 120.952 119.914 0.141 0.000 2.607 120 V HA 0.478 4.598 4.120 0.000 0.000 0.289 120 V C 0.298 176.464 176.094 0.121 0.000 1.053 120 V CA -0.392 61.982 62.300 0.123 0.000 0.996 120 V CB 1.200 33.058 31.823 0.059 0.000 0.995 120 V HN 0.867 nan 8.190 nan 0.000 0.476 121 A N 4.322 127.169 122.820 0.045 0.000 2.332 121 A HA 0.510 4.830 4.320 0.000 0.000 0.258 121 A C -0.046 177.449 177.584 -0.148 0.000 1.087 121 A CA -0.396 51.528 52.037 -0.189 0.000 0.802 121 A CB 0.279 19.008 19.000 -0.451 0.000 1.042 121 A HN 0.853 nan 8.150 nan 0.000 0.489 122 Q N 0.455 120.142 119.800 -0.188 0.000 2.271 122 Q HA 0.567 4.908 4.340 0.000 0.000 0.258 122 Q C -0.966 174.931 176.000 -0.173 0.000 0.936 122 Q CA -0.214 55.511 55.803 -0.129 0.000 0.909 122 Q CB 1.692 30.376 28.738 -0.090 0.000 1.253 122 Q HN 0.649 nan 8.270 nan 0.000 0.440 123 L N 3.306 124.440 121.223 -0.148 0.000 2.387 123 L HA 0.592 4.932 4.340 0.000 0.000 0.266 123 L C -1.983 174.777 176.870 -0.182 0.000 1.059 123 L CA -2.117 52.620 54.840 -0.172 0.000 0.801 123 L CB 0.782 42.766 42.059 -0.126 0.000 1.223 123 L HN 0.462 nan 8.230 nan 0.000 0.456 124 P HA 0.275 nan 4.420 nan 0.000 0.279 124 P C -1.069 176.161 177.300 -0.115 0.000 1.276 124 P CA -0.552 62.405 63.100 -0.239 0.000 0.801 124 P CB 0.792 32.190 31.700 -0.504 0.000 1.127 125 A N 0.570 123.353 122.820 -0.062 0.000 2.351 125 A HA 0.255 4.575 4.320 0.000 0.000 0.257 125 A C 0.411 177.982 177.584 -0.022 0.000 1.087 125 A CA -0.214 51.803 52.037 -0.033 0.000 0.798 125 A CB -0.355 18.635 19.000 -0.016 0.000 1.033 125 A HN 0.563 nan 8.150 nan 0.000 0.488 126 Q N 0.543 120.333 119.800 -0.017 0.000 2.286 126 Q HA 0.373 4.713 4.340 0.000 0.000 0.290 126 Q C 1.161 177.153 176.000 -0.014 0.000 1.049 126 Q CA 1.872 57.667 55.803 -0.013 0.000 0.923 126 Q CB 0.084 28.818 28.738 -0.006 0.000 1.183 126 Q HN 2.039 nan 8.270 nan 0.000 0.383 127 G N 3.283 112.070 108.800 -0.022 0.000 2.212 127 G HA2 -0.385 3.575 3.960 0.000 0.000 0.266 127 G HA3 -0.385 3.575 3.960 0.000 0.000 0.266 127 G C 0.125 175.023 174.900 -0.002 0.000 0.978 127 G CA 0.332 45.418 45.100 -0.023 0.000 0.632 127 G HN 0.745 nan 8.290 nan 0.000 0.537 128 R N 1.120 121.633 120.500 0.021 0.000 2.480 128 R HA 0.419 4.759 4.340 0.000 0.000 0.303 128 R C 0.925 177.261 176.300 0.060 0.000 0.985 128 R CA 0.474 56.606 56.100 0.053 0.000 1.051 128 R CB 0.145 30.511 30.300 0.110 0.000 0.935 128 R HN 0.687 nan 8.270 nan 0.000 0.410 129 R N 4.251 124.760 120.500 0.016 0.000 2.637 129 R HA 0.435 4.775 4.340 0.000 0.000 0.291 129 R C -1.177 175.087 176.300 -0.060 0.000 0.963 129 R CA -0.827 55.265 56.100 -0.013 0.000 0.901 129 R CB 1.132 31.422 30.300 -0.016 0.000 1.160 129 R HN 0.404 nan 8.270 nan 0.000 0.457 130 L N 2.708 123.868 121.223 -0.105 0.000 2.307 130 L HA 0.566 4.906 4.340 0.000 0.000 0.282 130 L C 0.710 177.523 176.870 -0.095 0.000 1.051 130 L CA -0.725 54.022 54.840 -0.155 0.000 0.804 130 L CB 1.725 43.635 42.059 -0.249 0.000 1.197 130 L HN 0.939 nan 8.230 nan 0.000 0.431 131 G N 1.197 109.945 108.800 -0.087 0.000 2.521 131 G HA2 0.215 4.175 3.960 0.000 0.000 0.323 131 G HA3 0.215 4.175 3.960 0.000 0.000 0.323 131 G C -0.569 174.293 174.900 -0.064 0.000 1.211 131 G CA -0.691 44.373 45.100 -0.060 0.000 0.979 131 G HN 0.633 nan 8.290 nan 0.000 0.490 132 N N -0.802 117.871 118.700 -0.046 0.000 2.356 132 N HA 0.336 5.076 4.740 0.000 0.000 0.252 132 N C 1.366 176.848 175.510 -0.047 0.000 1.241 132 N CA 2.090 55.115 53.050 -0.041 0.000 0.861 132 N CB 0.462 38.932 38.487 -0.029 0.000 1.075 132 N HN 1.135 nan 8.380 nan 0.000 0.461 133 G N 0.858 109.629 108.800 -0.049 0.000 2.195 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 133 G C 0.012 174.876 174.900 -0.060 0.000 0.984 133 G CA 0.137 45.208 45.100 -0.048 0.000 0.633 133 G HN 0.588 nan 8.290 nan 0.000 0.525 134 V N 2.084 121.950 119.914 -0.080 0.000 2.585 134 V HA 0.241 4.361 4.120 0.000 0.000 0.296 134 V C 0.849 176.885 176.094 -0.096 0.000 1.035 134 V CA 0.506 62.748 62.300 -0.097 0.000 1.084 134 V CB 1.370 33.110 31.823 -0.138 0.000 0.953 134 V HN 0.464 nan 8.190 nan 0.000 0.483 135 Q N 3.325 123.077 119.800 -0.081 0.000 2.274 135 Q HA 0.483 4.823 4.340 0.000 0.000 0.256 135 Q C -0.823 175.124 176.000 -0.089 0.000 0.927 135 Q CA -0.361 55.398 55.803 -0.073 0.000 0.939 135 Q CB 1.532 30.241 28.738 -0.047 0.000 1.201 135 Q HN 0.831 nan 8.270 nan 0.000 0.426 136 c N 1.745 120.280 118.600 -0.109 0.000 3.259 136 c HA 0.675 5.245 4.570 0.000 0.000 0.328 136 c C -1.032 172.974 174.090 -0.141 0.000 1.425 136 c CA -0.792 55.454 56.329 -0.138 0.000 1.465 136 c CB 1.533 43.923 42.510 -0.201 0.000 1.890 136 c HN 0.729 nan 8.230 nan 0.000 0.450 137 L N 1.659 122.773 121.223 -0.182 0.000 2.356 137 L HA 0.787 5.127 4.340 0.000 0.000 0.277 137 L C 0.039 176.771 176.870 -0.229 0.000 0.996 137 L CA 0.046 54.766 54.840 -0.199 0.000 0.822 137 L CB 1.221 43.113 42.059 -0.277 0.000 1.256 137 L HN 0.925 nan 8.230 nan 0.000 0.413 138 A N 6.100 128.826 122.820 -0.157 0.000 2.294 138 A HA 0.986 5.306 4.320 0.000 0.000 0.330 138 A C -0.614 176.898 177.584 -0.120 0.000 1.133 138 A CA -0.484 51.504 52.037 -0.083 0.000 0.836 138 A CB 1.199 20.236 19.000 0.062 0.000 1.190 138 A HN 0.836 nan 8.150 nan 0.000 0.492 139 M N -0.206 119.336 119.600 -0.096 0.000 2.603 139 M HA 0.802 5.282 4.480 0.000 0.000 0.275 139 M C -0.423 175.799 176.300 -0.129 0.000 1.226 139 M CA -0.158 55.042 55.300 -0.167 0.000 0.870 139 M CB 1.838 34.260 32.600 -0.297 0.000 1.716 139 M HN 1.811 nan 8.290 nan 0.000 0.482 140 G N 0.217 108.884 108.800 -0.221 0.000 2.316 140 G HA2 0.341 4.301 3.960 0.000 0.000 0.296 140 G HA3 0.341 4.301 3.960 0.000 0.000 0.296 140 G C -1.921 172.845 174.900 -0.223 0.000 1.399 140 G CA -0.735 44.264 45.100 -0.168 0.000 0.833 140 G HN 0.875 nan 8.290 nan 0.000 0.565 141 W N 1.046 122.249 121.300 -0.162 0.000 3.123 141 W HA 0.365 5.025 4.660 0.000 0.000 0.383 141 W C 1.194 177.587 176.519 -0.210 0.000 1.102 141 W CA -0.030 57.120 57.345 -0.325 0.000 1.865 141 W CB 0.822 29.857 29.460 -0.708 0.000 1.111 141 W HN 0.845 nan 8.180 nan 0.000 0.621 142 G N 1.040 109.931 108.800 0.151 0.000 2.631 142 G HA2 0.250 4.210 3.960 0.000 0.000 0.271 142 G HA3 0.250 4.210 3.960 0.000 0.000 0.271 142 G C 0.139 175.120 174.900 0.136 0.000 1.302 142 G CA -0.660 44.554 45.100 0.189 0.000 1.002 142 G HN -0.073 nan 8.290 nan 0.000 0.519 143 L N -0.264 121.051 121.223 0.154 0.000 2.514 143 L HA -0.001 4.339 4.340 0.000 0.000 0.280 143 L C 1.422 178.342 176.870 0.083 0.000 1.223 143 L CA -0.071 54.849 54.840 0.133 0.000 0.864 143 L CB 0.427 42.595 42.059 0.181 0.000 1.118 143 L HN 0.410 nan 8.230 nan 0.000 0.494 144 L N 2.364 123.630 121.223 0.072 0.000 2.509 144 L HA 0.242 4.582 4.340 0.000 0.000 0.222 144 L C 0.934 177.832 176.870 0.047 0.000 1.123 144 L CA 0.415 55.285 54.840 0.049 0.000 0.856 144 L CB -0.106 41.980 42.059 0.044 0.000 0.985 144 L HN 0.925 nan 8.230 nan 0.000 0.456 148 N N 0.270 118.999 118.700 0.049 0.000 4.251 148 N HA 0.277 5.017 4.740 0.000 0.000 0.189 148 N C -1.750 173.788 175.510 0.046 0.000 1.037 148 N CA -1.058 52.017 53.050 0.041 0.000 1.139 148 N CB 0.704 39.211 38.487 0.034 0.000 1.614 148 N HN 0.230 nan 8.380 nan 0.000 0.802 149 R N -0.270 120.256 120.500 0.044 0.000 1.000 149 R HA 0.200 4.540 4.340 0.000 0.000 0.430 149 R C 0.487 176.824 176.300 0.061 0.000 1.348 149 R CA 0.787 56.915 56.100 0.047 0.000 0.950 149 R CB -1.438 28.889 30.300 0.044 0.000 3.022 149 R HN 0.889 nan 8.270 nan 0.000 0.515 150 G N 2.548 111.385 108.800 0.062 0.000 2.928 150 G HA2 0.574 4.534 3.960 0.000 0.000 0.163 150 G HA3 0.574 4.534 3.960 0.000 0.000 0.163 150 G C 0.035 174.989 174.900 0.090 0.000 1.573 150 G CA -0.724 44.422 45.100 0.078 0.000 1.084 150 G HN 0.459 nan 8.290 nan 0.000 0.569 151 I N 1.541 122.171 120.570 0.100 0.000 2.754 151 I HA 0.229 4.399 4.170 0.000 0.000 0.285 151 I C 1.193 177.359 176.117 0.082 0.000 1.166 151 I CA -0.240 61.127 61.300 0.112 0.000 1.417 151 I CB 0.967 39.048 38.000 0.135 0.000 1.382 151 I HN 0.413 nan 8.210 nan 0.000 0.588 152 A N 4.645 127.518 122.820 0.088 0.000 2.371 152 A HA 0.299 4.619 4.320 0.000 0.000 0.257 152 A C 1.045 178.695 177.584 0.110 0.000 1.089 152 A CA -0.184 51.905 52.037 0.086 0.000 0.794 152 A CB 0.586 19.635 19.000 0.082 0.000 1.029 152 A HN 0.822 nan 8.150 nan 0.000 0.488 153 S N -0.208 115.539 115.700 0.078 0.000 2.387 153 S HA 0.047 4.517 4.470 0.000 0.000 0.221 153 S C 0.913 175.580 174.600 0.113 0.000 1.041 153 S CA 0.847 59.078 58.200 0.052 0.000 0.959 153 S CB -0.068 63.143 63.200 0.018 0.000 0.843 153 S HN 1.019 nan 8.310 nan 0.000 0.488 154 V N 3.047 122.991 119.914 0.050 0.000 2.472 154 V HA 0.557 4.678 4.120 0.000 0.000 0.290 154 V C -0.296 175.706 176.094 -0.153 0.000 1.037 154 V CA -1.184 61.054 62.300 -0.104 0.000 0.908 154 V CB 1.126 32.810 31.823 -0.232 0.000 0.985 154 V HN 0.289 nan 8.190 nan 0.000 0.454 155 L N 6.281 127.259 121.223 -0.407 0.000 2.559 155 L HA 0.223 4.563 4.340 0.000 0.000 0.282 155 L C 0.211 176.874 176.870 -0.345 0.000 1.232 155 L CA 1.174 55.551 54.840 -0.770 0.000 0.885 155 L CB 0.196 41.790 42.059 -0.776 0.000 1.131 155 L HN 0.803 nan 8.230 nan 0.000 0.498 156 Q N 4.603 124.219 119.800 -0.307 0.000 2.301 156 Q HA 0.495 4.835 4.340 0.000 0.000 0.267 156 Q C -0.873 175.055 176.000 -0.121 0.000 1.035 156 Q CA -0.557 55.162 55.803 -0.139 0.000 0.856 156 Q CB 2.042 30.721 28.738 -0.097 0.000 1.337 156 Q HN 0.777 nan 8.270 nan 0.000 0.450 157 E N 0.548 120.719 120.200 -0.047 0.000 2.392 157 E HA 0.782 5.132 4.350 0.000 0.000 0.269 157 E C -1.312 175.269 176.600 -0.032 0.000 0.924 157 E CA -1.099 55.268 56.400 -0.054 0.000 0.784 157 E CB 2.147 31.857 29.700 0.016 0.000 1.292 157 E HN 0.250 nan 8.360 nan 0.000 0.447 158 L N 1.386 122.579 121.223 -0.050 0.000 2.526 158 L HA 0.423 4.763 4.340 0.000 0.000 0.263 158 L C -1.973 174.873 176.870 -0.040 0.000 0.943 158 L CA -0.309 54.514 54.840 -0.029 0.000 0.859 158 L CB 2.183 44.230 42.059 -0.019 0.000 1.313 158 L HN 0.587 nan 8.230 nan 0.000 0.406 159 N N 2.701 121.386 118.700 -0.025 0.000 2.470 159 N HA 0.596 5.336 4.740 0.000 0.000 0.268 159 N C -0.429 175.059 175.510 -0.036 0.000 1.136 159 N CA 0.135 53.166 53.050 -0.033 0.000 0.961 159 N CB 1.255 39.733 38.487 -0.016 0.000 1.067 159 N HN 0.532 nan 8.380 nan 0.000 0.468 163 V N 3.313 123.174 119.914 -0.089 0.000 2.637 163 V HA 0.567 4.687 4.120 0.000 0.000 0.296 163 V C 0.501 176.563 176.094 -0.053 0.000 1.046 163 V CA -0.123 62.124 62.300 -0.087 0.000 1.066 163 V CB 1.003 32.756 31.823 -0.117 0.000 0.968 163 V HN 0.814 nan 8.190 nan 0.000 0.483 164 V N 1.884 121.778 119.914 -0.034 0.000 2.925 164 V HA 0.893 5.013 4.120 0.000 0.000 0.311 164 V C -0.200 175.890 176.094 -0.007 0.000 1.104 164 V CA -0.259 62.030 62.300 -0.018 0.000 0.954 164 V CB 1.941 33.759 31.823 -0.008 0.000 1.022 164 V HN 0.903 nan 8.190 nan 0.000 0.427 165 T N -0.208 114.343 114.554 -0.005 0.000 2.910 165 T HA 0.769 5.119 4.350 0.000 0.000 0.279 165 T C 0.240 174.948 174.700 0.014 0.000 0.989 165 T CA -0.170 61.933 62.100 0.006 0.000 0.968 165 T CB 1.300 70.168 68.868 -0.001 0.000 1.135 165 T HN 2.608 nan 8.240 nan 0.000 0.562 166 S N -0.054 115.660 115.700 0.024 0.000 2.918 166 S HA -0.035 4.435 4.470 0.000 0.000 0.837 166 S C -0.018 174.608 174.600 0.043 0.000 0.719 166 S CA -0.000 58.215 58.200 0.026 0.000 1.551 166 S CB -1.595 61.613 63.200 0.012 0.000 1.093 166 S HN 1.881 nan 8.310 nan 0.000 0.622 167 L N 1.700 122.959 121.223 0.060 0.000 4.291 167 L HA -0.167 4.173 4.340 0.000 0.000 0.413 167 L C 0.556 177.493 176.870 0.111 0.000 1.162 167 L CA 1.787 56.688 54.840 0.103 0.000 0.961 167 L CB -2.046 40.074 42.059 0.101 0.000 2.095 167 L HN 1.032 nan 8.230 nan 0.000 0.838 178 R N 1.002 121.535 120.500 0.053 0.000 2.189 178 R HA -0.047 4.293 4.340 0.000 0.000 0.223 178 R C 0.656 176.980 176.300 0.041 0.000 1.092 178 R CA 2.374 58.495 56.100 0.036 0.000 0.989 178 R CB -0.027 30.286 30.300 0.021 0.000 0.876 178 R HN 0.601 nan 8.270 nan 0.000 0.457 179 S N -0.759 114.979 115.700 0.064 0.000 2.671 179 S HA 0.140 4.610 4.470 0.000 0.000 0.220 179 S C -0.129 174.547 174.600 0.126 0.000 0.951 179 S CA -0.551 57.699 58.200 0.083 0.000 0.932 179 S CB -0.178 63.079 63.200 0.095 0.000 0.777 179 S HN 0.322 nan 8.310 nan 0.000 0.508 180 N N -0.632 118.134 118.700 0.110 0.000 2.647 180 N HA 0.556 5.296 4.740 0.000 0.000 0.266 180 N C -2.000 173.563 175.510 0.089 0.000 1.373 180 N CA -0.851 52.271 53.050 0.121 0.000 0.807 180 N CB 2.342 40.886 38.487 0.096 0.000 1.513 180 N HN 0.064 nan 8.380 nan 0.000 0.505 181 V N 0.766 120.747 119.914 0.111 0.000 2.384 181 V HA 0.625 4.745 4.120 0.000 0.000 0.287 181 V C -0.949 175.212 176.094 0.112 0.000 1.020 181 V CA -0.171 62.172 62.300 0.071 0.000 0.850 181 V CB 0.065 31.910 31.823 0.036 0.000 0.987 181 V HN 0.771 nan 8.190 nan 0.000 0.436 182 c N 4.992 123.629 118.600 0.061 0.000 2.454 182 c HA 0.930 5.500 4.570 0.000 0.000 0.336 182 c C 0.474 174.596 174.090 0.054 0.000 1.189 182 c CA -0.120 56.258 56.329 0.082 0.000 1.877 182 c CB 1.565 44.097 42.510 0.036 0.000 2.348 182 c HN 1.057 nan 8.230 nan 0.000 0.508 183 T N 0.218 114.832 114.554 0.100 0.000 2.901 183 T HA 0.837 5.187 4.350 0.000 0.000 0.293 183 T C -1.203 173.525 174.700 0.048 0.000 1.084 183 T CA -0.676 61.449 62.100 0.041 0.000 1.008 183 T CB 1.651 70.522 68.868 0.004 0.000 1.170 183 T HN 0.616 nan 8.240 nan 0.000 0.509 184 L N 1.224 122.456 121.223 0.015 0.000 2.505 184 L HA 0.757 5.097 4.340 0.000 0.000 0.259 184 L C -1.065 175.806 176.870 0.001 0.000 0.952 184 L CA -0.607 54.242 54.840 0.015 0.000 0.840 184 L CB 2.132 44.196 42.059 0.008 0.000 1.358 184 L HN 0.783 nan 8.230 nan 0.000 0.409 185 V N 2.173 122.090 119.914 0.004 0.000 3.503 185 V HA 0.475 4.595 4.120 0.000 0.000 0.294 185 V C 1.451 177.542 176.094 -0.005 0.000 1.102 185 V CA 0.222 62.521 62.300 -0.002 0.000 0.979 185 V CB 1.307 33.131 31.823 0.001 0.000 1.240 185 V HN 0.988 nan 8.190 nan 0.000 0.444 186 G N 0.711 109.505 108.800 -0.009 0.000 2.400 186 G HA2 -0.326 3.634 3.960 0.000 0.000 0.332 186 G HA3 -0.326 3.634 3.960 0.000 0.000 0.332 186 G C 0.635 175.532 174.900 -0.004 0.000 0.964 186 G CA 2.294 47.389 45.100 -0.007 0.000 0.703 186 G HN 0.916 nan 8.290 nan 0.000 0.528 187 R N -2.709 117.790 120.500 -0.003 0.000 2.949 187 R HA 0.774 5.114 4.340 0.000 0.000 0.092 187 R C 0.064 176.366 176.300 0.002 0.000 0.509 187 R CA 0.183 56.284 56.100 0.000 0.000 0.303 187 R CB -0.055 30.246 30.300 0.002 0.000 0.347 187 R HN 1.728 nan 8.270 nan 0.000 0.316 188 A N -0.354 122.472 122.820 0.009 0.000 2.446 188 A HA 0.425 4.745 4.320 0.000 0.000 0.663 188 A C -0.270 177.318 177.584 0.008 0.000 0.232 188 A CA -0.384 51.658 52.037 0.008 0.000 0.157 188 A CB -1.022 17.982 19.000 0.006 0.000 3.812 188 A HN 1.732 nan 8.150 nan 0.000 0.534 189 G N -1.419 107.384 108.800 0.004 0.000 2.315 189 G HA2 0.767 4.727 3.960 0.000 0.000 0.294 189 G HA3 0.767 4.727 3.960 0.000 0.000 0.294 189 G C -0.192 174.698 174.900 -0.016 0.000 1.300 189 G CA 0.418 45.520 45.100 0.003 0.000 0.843 189 G HN 2.433 nan 8.290 nan 0.000 0.527 190 V N -2.384 117.508 119.914 -0.036 0.000 3.083 190 V HA 0.806 4.926 4.120 0.000 0.000 0.306 190 V C 0.609 176.617 176.094 -0.144 0.000 1.077 190 V CA -0.095 62.161 62.300 -0.073 0.000 1.073 190 V CB 0.880 32.638 31.823 -0.107 0.000 1.081 190 V HN 1.553 nan 8.190 nan 0.000 0.474 191 c N 1.499 120.009 118.600 -0.150 0.000 3.321 191 c HA 0.679 5.249 4.570 0.000 0.000 0.363 191 c C -0.226 173.705 174.090 -0.265 0.000 1.705 191 c CA -0.997 55.166 56.329 -0.277 0.000 1.298 191 c CB 1.466 43.907 42.510 -0.114 0.000 2.086 191 c HN 0.893 nan 8.230 nan 0.000 0.438 192 F N 1.780 121.779 119.950 0.082 0.000 2.607 192 F HA 0.422 4.949 4.527 -0.000 0.000 0.374 192 F C 1.668 177.556 175.800 0.146 0.000 1.104 192 F CA 2.108 60.175 58.000 0.112 0.000 1.296 192 F CB 0.296 39.355 39.000 0.098 0.000 1.085 192 F HN 1.021 nan 8.300 nan 0.000 0.584 193 G N 1.708 110.710 108.800 0.336 0.000 2.234 193 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 193 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 193 G C 0.805 175.893 174.900 0.312 0.000 0.997 193 G CA 0.211 45.506 45.100 0.325 0.000 0.623 193 G HN 0.601 nan 8.290 nan 0.000 0.514 194 D N 1.047 121.559 120.400 0.188 0.000 2.333 194 D HA 0.186 4.826 4.640 0.000 0.000 0.208 194 D C 1.429 177.777 176.300 0.079 0.000 0.984 194 D CA 0.771 54.845 54.000 0.124 0.000 0.873 194 D CB 0.064 40.885 40.800 0.034 0.000 0.935 194 D HN 0.392 nan 8.370 nan 0.000 0.521 195 S N -0.517 115.234 115.700 0.085 0.000 2.558 195 S HA 0.296 4.766 4.470 0.000 0.000 0.291 195 S C 1.582 176.171 174.600 -0.020 0.000 1.306 195 S CA 0.762 58.992 58.200 0.049 0.000 1.056 195 S CB 0.999 64.287 63.200 0.146 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 2.224 111.007 108.800 -0.029 0.000 2.241 196 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 196 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 196 G C 0.225 175.157 174.900 0.054 0.000 0.998 196 G CA 0.140 45.226 45.100 -0.024 0.000 0.621 196 G HN 0.754 nan 8.290 nan 0.000 0.519 197 S N 3.321 119.073 115.700 0.086 0.000 2.580 197 S HA 0.554 5.024 4.470 0.000 0.000 0.274 197 S C -1.797 172.897 174.600 0.156 0.000 1.329 197 S CA -0.507 57.768 58.200 0.125 0.000 1.036 197 S CB 1.789 65.055 63.200 0.112 0.000 0.919 197 S HN 0.447 nan 8.310 nan 0.000 0.515 198 P HA 0.284 nan 4.420 nan 0.000 0.277 198 P C -1.089 176.244 177.300 0.056 0.000 1.240 198 P CA -0.625 62.534 63.100 0.098 0.000 0.798 198 P CB 0.572 32.310 31.700 0.064 0.000 0.979 199 L N 3.579 124.779 121.223 -0.038 0.000 2.298 199 L HA 0.449 4.789 4.340 0.000 0.000 0.284 199 L C -0.887 175.864 176.870 -0.197 0.000 1.013 199 L CA -0.734 53.951 54.840 -0.259 0.000 0.824 199 L CB 1.352 43.007 42.059 -0.674 0.000 1.221 199 L HN 0.141 nan 8.230 nan 0.000 0.418 200 V N 6.005 125.794 119.914 -0.207 0.000 2.370 200 V HA 0.683 4.803 4.120 0.000 0.000 0.283 200 V C -0.504 175.519 176.094 -0.119 0.000 1.023 200 V CA -0.098 62.104 62.300 -0.164 0.000 0.857 200 V CB 0.896 32.600 31.823 -0.198 0.000 0.985 200 V HN 1.006 nan 8.190 nan 0.000 0.443 209 I N 2.509 122.912 120.570 -0.278 0.000 2.389 209 I HA 0.062 4.232 4.170 0.000 0.000 0.295 209 I C 0.971 176.950 176.117 -0.230 0.000 1.117 209 I CA -0.001 61.156 61.300 -0.238 0.000 1.317 209 I CB 0.058 37.915 38.000 -0.239 0.000 1.431 209 I HN 0.537 nan 8.210 nan 0.000 0.521 210 H N 4.471 123.473 119.070 -0.113 0.000 2.595 210 H HA 0.283 4.839 4.556 -0.000 0.000 0.265 210 H C 0.937 176.235 175.328 -0.050 0.000 0.953 210 H CA 0.254 56.252 56.048 -0.082 0.000 1.197 210 H CB 1.159 30.856 29.762 -0.108 0.000 1.438 210 H HN 0.669 nan 8.280 nan 0.000 0.531 211 G N 0.379 109.198 108.800 0.031 0.000 2.672 211 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 211 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 211 G C -1.359 173.679 174.900 0.231 0.000 1.375 211 G CA -0.396 44.778 45.100 0.122 0.000 0.890 211 G HN -0.029 nan 8.290 nan 0.000 0.476 212 I N 1.351 122.132 120.570 0.350 0.000 2.439 212 I HA 0.434 4.604 4.170 0.000 0.000 0.285 212 I C 0.823 177.085 176.117 0.242 0.000 1.021 212 I CA -1.276 60.185 61.300 0.268 0.000 1.091 212 I CB 0.902 38.984 38.000 0.136 0.000 1.242 212 I HN 0.681 nan 8.210 nan 0.000 0.439 213 A N 4.254 127.138 122.820 0.106 0.000 2.561 213 A HA 0.276 4.596 4.320 0.000 0.000 0.251 213 A C 1.047 178.507 177.584 -0.208 0.000 1.062 213 A CA 0.829 52.583 52.037 -0.472 0.000 0.761 213 A CB 0.287 19.095 19.000 -0.320 0.000 0.986 213 A HN 0.830 nan 8.150 nan 0.000 0.510 214 S N 1.784 117.324 115.700 -0.267 0.000 2.979 214 S HA 0.581 5.051 4.470 0.000 0.000 0.243 214 S C 0.109 174.802 174.600 0.155 0.000 1.036 214 S CA 0.766 59.011 58.200 0.075 0.000 0.846 214 S CB -0.004 63.281 63.200 0.142 0.000 0.806 214 S HN 1.331 nan 8.310 nan 0.000 0.568 215 F N 1.339 121.204 119.950 -0.142 0.000 2.668 215 F HA 0.803 5.330 4.527 -0.000 0.000 0.309 215 F C -0.911 174.789 175.800 -0.167 0.000 1.117 215 F CA -1.259 56.657 58.000 -0.140 0.000 0.951 215 F CB 1.384 40.327 39.000 -0.095 0.000 1.323 215 F HN 0.082 nan 8.300 nan 0.000 0.451 216 V N -0.023 119.943 119.914 0.088 0.000 3.103 216 V HA 0.870 4.990 4.120 0.000 0.000 0.318 216 V C -0.901 175.261 176.094 0.113 0.000 1.114 216 V CA -1.218 61.073 62.300 -0.014 0.000 1.020 216 V CB 2.107 33.830 31.823 -0.166 0.000 1.085 216 V HN 1.014 nan 8.190 nan 0.000 0.446 217 R N 0.405 120.924 120.500 0.031 0.000 2.604 217 R HA 0.648 4.988 4.340 0.000 0.000 0.281 217 R C 0.390 176.625 176.300 -0.109 0.000 1.020 217 R CA -0.345 55.678 56.100 -0.129 0.000 0.899 217 R CB 1.845 31.905 30.300 -0.400 0.000 1.205 217 R HN 1.748 nan 8.270 nan 0.000 0.450 218 G N 1.133 109.866 108.800 -0.112 0.000 2.160 218 G HA2 -0.042 3.918 3.960 0.000 0.000 0.244 218 G HA3 -0.042 3.918 3.960 0.000 0.000 0.244 218 G C 0.476 175.453 174.900 0.129 0.000 1.022 218 G CA 0.320 45.482 45.100 0.104 0.000 0.741 218 G HN 1.304 nan 8.290 nan 0.000 0.508 219 G N -2.698 106.163 108.800 0.102 0.000 2.710 219 G HA2 0.051 4.011 3.960 0.000 0.000 0.668 219 G HA3 0.051 4.011 3.960 0.000 0.000 0.668 219 G C 1.141 176.066 174.900 0.041 0.000 1.320 219 G CA 0.182 45.353 45.100 0.119 0.000 0.860 219 G HN 1.268 nan 8.290 nan 0.000 0.538 220 c N 0.486 119.082 118.600 -0.007 0.000 2.413 220 c HA 0.388 4.958 4.570 0.000 0.000 0.277 220 c C 1.964 176.028 174.090 -0.044 0.000 1.228 220 c CA 2.280 58.558 56.329 -0.086 0.000 1.731 220 c CB -1.426 41.029 42.510 -0.092 0.000 2.042 220 c HN 1.908 nan 8.230 nan 0.000 0.468 221 A N -1.405 121.417 122.820 0.003 0.000 2.381 221 A HA 0.608 4.928 4.320 0.000 0.000 0.299 221 A C 0.287 177.894 177.584 0.039 0.000 1.049 221 A CA 0.486 52.534 52.037 0.018 0.000 0.715 221 A CB 1.017 20.025 19.000 0.013 0.000 1.222 221 A HN 0.755 nan 8.150 nan 0.000 0.428 222 G N 0.461 109.271 108.800 0.016 0.000 4.449 222 G HA2 0.433 4.393 3.960 0.000 0.000 0.195 222 G HA3 0.433 4.393 3.960 0.000 0.000 0.195 222 G C -0.724 174.148 174.900 -0.047 0.000 0.806 222 G CA 0.690 45.784 45.100 -0.010 0.000 0.774 222 G HN 1.240 nan 8.290 nan 0.000 0.508 223 L N -0.388 120.790 121.223 -0.076 0.000 2.403 223 L HA 0.842 5.182 4.340 0.000 0.000 0.253 223 L C -1.231 175.548 176.870 -0.152 0.000 1.045 223 L CA -1.283 53.423 54.840 -0.223 0.000 0.845 223 L CB 1.058 42.873 42.059 -0.406 0.000 1.447 223 L HN 0.358 nan 8.230 nan 0.000 0.411 224 Y N 0.066 120.377 120.300 0.018 0.000 2.610 224 Y HA -0.159 4.391 4.550 -0.000 0.000 0.053 224 Y C -2.273 173.631 175.900 0.006 0.000 1.787 224 Y CA -0.294 57.819 58.100 0.022 0.000 1.339 224 Y CB -1.728 36.755 38.460 0.038 0.000 1.986 224 Y HN 0.446 nan 8.280 nan 0.000 0.271 225 P HA 0.087 nan 4.420 nan 0.000 0.269 225 P C -0.130 177.192 177.300 0.037 0.000 1.215 225 P CA -0.122 63.023 63.100 0.076 0.000 0.780 225 P CB 0.715 32.451 31.700 0.059 0.000 0.898 226 D N 0.140 120.549 120.400 0.015 0.000 2.341 226 D HA 0.369 5.009 4.640 0.000 0.000 0.245 226 D C -0.006 176.191 176.300 -0.172 0.000 1.106 226 D CA 0.221 54.162 54.000 -0.099 0.000 0.905 226 D CB 0.544 41.305 40.800 -0.064 0.000 1.202 226 D HN 0.260 nan 8.370 nan 0.000 0.426 227 A N 1.956 124.449 122.820 -0.545 0.000 2.318 227 A HA 0.647 4.967 4.320 0.000 0.000 0.324 227 A C -1.035 176.203 177.584 -0.576 0.000 1.170 227 A CA -0.612 51.047 52.037 -0.629 0.000 0.810 227 A CB 0.454 18.508 19.000 -1.577 0.000 1.198 227 A HN 0.428 nan 8.150 nan 0.000 0.484 228 F N 1.034 120.868 119.950 -0.194 0.000 2.561 228 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 228 F C 0.802 176.619 175.800 0.028 0.000 1.065 228 F CA -0.524 57.442 58.000 -0.057 0.000 0.934 228 F CB 2.170 41.151 39.000 -0.031 0.000 1.215 228 F HN 0.701 nan 8.300 nan 0.000 0.471 229 A N 3.184 126.158 122.820 0.256 0.000 2.409 229 A HA 0.428 4.748 4.320 0.000 0.000 0.262 229 A C -2.471 175.300 177.584 0.312 0.000 1.113 229 A CA -1.412 50.793 52.037 0.281 0.000 0.790 229 A CB -0.433 18.701 19.000 0.222 0.000 1.046 229 A HN 0.377 nan 8.150 nan 0.000 0.496 230 P HA 0.083 nan 4.420 nan 0.000 0.274 230 P C 0.933 178.396 177.300 0.271 0.000 1.470 230 P CA -0.090 63.145 63.100 0.225 0.000 1.001 230 P CB 0.948 32.720 31.700 0.121 0.000 1.332 231 V N 3.985 124.048 119.914 0.250 0.000 2.392 231 V HA -0.272 3.848 4.120 0.000 0.000 0.249 231 V C 2.158 178.348 176.094 0.160 0.000 1.059 231 V CA 2.526 64.982 62.300 0.260 0.000 1.051 231 V CB -1.242 30.673 31.823 0.153 0.000 0.658 231 V HN 0.396 nan 8.190 nan 0.000 0.455 232 A N -0.305 122.557 122.820 0.070 0.000 1.986 232 A HA -0.291 4.029 4.320 0.000 0.000 0.220 232 A C 2.100 179.664 177.584 -0.034 0.000 1.171 232 A CA 2.115 54.161 52.037 0.015 0.000 0.640 232 A CB -0.625 18.411 19.000 0.060 0.000 0.811 232 A HN 0.772 nan 8.150 nan 0.000 0.451 233 Q N -2.116 117.603 119.800 -0.135 0.000 2.488 233 Q HA 0.036 4.376 4.340 0.000 0.000 0.211 233 Q C 0.292 175.986 176.000 -0.511 0.000 0.967 233 Q CA 0.700 56.279 55.803 -0.374 0.000 0.926 233 Q CB -0.069 28.323 28.738 -0.577 0.000 0.992 233 Q HN 0.827 nan 8.270 nan 0.000 0.506 234 F N -1.985 118.019 119.950 0.090 0.000 2.729 234 F HA 0.108 4.635 4.527 0.000 0.000 0.315 234 F C 1.503 177.419 175.800 0.194 0.000 1.102 234 F CA -0.316 57.788 58.000 0.173 0.000 1.204 234 F CB 0.631 39.774 39.000 0.239 0.000 1.052 234 F HN -0.184 nan 8.300 nan 0.000 0.551 235 V N 0.609 120.641 119.914 0.197 0.000 2.287 235 V HA -0.352 3.768 4.120 0.000 0.000 0.248 235 V C 1.919 178.065 176.094 0.086 0.000 1.053 235 V CA 2.424 64.785 62.300 0.102 0.000 1.027 235 V CB -0.672 31.165 31.823 0.024 0.000 0.646 235 V HN 0.457 nan 8.190 nan 0.000 0.447 236 N N -1.338 117.423 118.700 0.102 0.000 2.069 236 N HA -0.277 4.463 4.740 0.000 0.000 0.191 236 N C 1.681 177.266 175.510 0.125 0.000 1.031 236 N CA 1.775 54.876 53.050 0.085 0.000 0.852 236 N CB -0.278 38.258 38.487 0.082 0.000 1.018 236 N HN 0.667 nan 8.380 nan 0.000 0.423 237 W N 2.217 123.534 121.300 0.030 0.000 2.333 237 W HA -0.096 4.564 4.660 0.000 0.000 0.316 237 W C 1.800 178.292 176.519 -0.046 0.000 1.215 237 W CA 1.168 58.529 57.345 0.027 0.000 1.278 237 W CB -0.586 28.943 29.460 0.115 0.000 1.154 237 W HN -0.033 nan 8.180 nan 0.000 0.486 238 I N 0.874 121.331 120.570 -0.189 0.000 2.118 238 I HA -0.407 3.763 4.170 0.000 0.000 0.241 238 I C 2.304 178.135 176.117 -0.478 0.000 1.070 238 I CA 2.122 63.121 61.300 -0.501 0.000 1.327 238 I CB -0.829 37.036 38.000 -0.225 0.000 1.034 238 I HN -0.037 nan 8.210 nan 0.000 0.405 239 D N 0.566 120.805 120.400 -0.269 0.000 2.106 239 D HA -0.203 4.437 4.640 0.000 0.000 0.191 239 D C 2.374 178.511 176.300 -0.271 0.000 0.997 239 D CA 2.023 55.884 54.000 -0.232 0.000 0.834 239 D CB -0.468 40.256 40.800 -0.127 0.000 0.956 239 D HN 0.410 nan 8.370 nan 0.000 0.448 240 S N -0.121 115.436 115.700 -0.239 0.000 2.423 240 S HA -0.190 4.280 4.470 0.000 0.000 0.238 240 S C 2.095 176.501 174.600 -0.322 0.000 1.028 240 S CA 0.987 59.061 58.200 -0.209 0.000 1.000 240 S CB -0.477 62.653 63.200 -0.118 0.000 0.797 240 S HN 0.331 nan 8.310 nan 0.000 0.487 241 I N -0.147 120.091 120.570 -0.552 0.000 2.729 241 I HA 0.169 4.339 4.170 0.000 0.000 0.256 241 I C 2.472 178.107 176.117 -0.803 0.000 1.115 241 I CA 0.366 61.214 61.300 -0.753 0.000 1.446 241 I CB -0.176 37.089 38.000 -1.224 0.000 1.176 241 I HN 0.243 nan 8.210 nan 0.000 0.446 242 I N 0.191 120.263 120.570 -0.829 0.000 2.142 242 I HA -0.251 3.919 4.170 0.000 0.000 0.240 242 I C 1.286 177.194 176.117 -0.347 0.000 1.078 242 I CA 1.620 62.471 61.300 -0.750 0.000 1.343 242 I CB 0.286 37.961 38.000 -0.542 0.000 1.046 242 I HN 0.348 nan 8.210 nan 0.000 0.405 243 Q N 0.000 119.641 119.800 -0.264 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 243 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481