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 1tgy_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.564 174.600 -0.061 0.000 1.055 4 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 4 S CB 0.000 63.115 63.200 -0.141 0.000 0.593 5 D N 1.629 122.006 120.400 -0.037 0.000 2.349 5 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 5 D C 0.983 177.281 176.300 -0.003 0.000 1.016 5 D CA 1.101 55.092 54.000 -0.016 0.000 0.870 5 D CB 0.594 41.391 40.800 -0.005 0.000 0.917 5 D HN 0.548 nan 8.370 nan 0.000 0.524 6 V N -2.697 117.207 119.914 -0.016 0.000 3.046 6 V HA 0.381 4.501 4.120 -0.000 0.000 0.316 6 V C 0.895 176.985 176.094 -0.006 0.000 1.104 6 V CA -1.008 61.304 62.300 0.020 0.000 1.006 6 V CB 1.656 33.494 31.823 0.024 0.000 1.058 6 V HN -0.166 nan 8.190 nan 0.000 0.440 7 F N 0.664 120.559 119.950 -0.092 0.000 2.206 7 F HA 0.039 4.566 4.527 0.000 0.000 0.298 7 F C 1.925 177.503 175.800 -0.370 0.000 1.090 7 F CA 2.422 60.286 58.000 -0.226 0.000 1.323 7 F CB 0.119 38.958 39.000 -0.268 0.000 1.028 7 F HN 0.831 nan 8.300 nan 0.000 0.492 8 H N -1.551 117.525 119.070 0.011 0.000 2.501 8 H HA 0.225 4.781 4.556 -0.000 0.000 0.281 8 H C 1.995 177.226 175.328 -0.161 0.000 0.988 8 H CA 0.735 56.736 56.048 -0.079 0.000 1.232 8 H CB -0.308 29.395 29.762 -0.099 0.000 1.455 8 H HN 0.058 nan 8.280 nan 0.000 0.501 9 L N 0.314 121.488 121.223 -0.081 0.000 2.353 9 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 9 L C 1.028 177.913 176.870 0.025 0.000 1.133 9 L CA 0.817 55.639 54.840 -0.030 0.000 0.798 9 L CB -0.664 41.364 42.059 -0.052 0.000 0.922 9 L HN 0.556 nan 8.230 nan 0.000 0.445 10 G N 1.339 110.051 108.800 -0.147 0.000 2.338 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 10 G C -0.252 174.637 174.900 -0.018 0.000 1.040 10 G CA 0.161 45.133 45.100 -0.213 0.000 1.004 10 G HN 0.284 nan 8.290 nan 0.000 0.509 11 L N -0.446 120.764 121.223 -0.022 0.000 2.350 11 L HA 0.859 5.199 4.340 -0.000 0.000 0.260 11 L C 0.578 177.442 176.870 -0.011 0.000 1.015 11 L CA -0.645 54.196 54.840 0.002 0.000 0.821 11 L CB 2.555 44.626 42.059 0.021 0.000 1.370 11 L HN 0.371 nan 8.230 nan 0.000 0.416 12 T N -3.089 111.461 114.554 -0.007 0.000 2.932 12 T HA 0.334 4.684 4.350 -0.000 0.000 0.289 12 T C 0.538 175.236 174.700 -0.002 0.000 1.039 12 T CA -0.780 61.315 62.100 -0.008 0.000 1.024 12 T CB 2.282 71.143 68.868 -0.012 0.000 1.090 12 T HN 0.519 nan 8.240 nan 0.000 0.496 13 K N 1.512 121.912 120.400 -0.001 0.000 2.074 13 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 13 K C 2.000 178.599 176.600 -0.001 0.000 1.048 13 K CA 2.156 58.444 56.287 0.002 0.000 0.926 13 K CB -0.863 31.638 32.500 0.003 0.000 0.713 13 K HN 0.709 nan 8.250 nan 0.000 0.444 14 N N 0.462 119.160 118.700 -0.004 0.000 2.223 14 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 14 N C 1.084 176.590 175.510 -0.007 0.000 1.016 14 N CA 1.679 54.725 53.050 -0.006 0.000 0.863 14 N CB -0.181 38.301 38.487 -0.008 0.000 0.983 14 N HN 0.257 nan 8.380 nan 0.000 0.429 15 D N -0.267 120.128 120.400 -0.007 0.000 2.149 15 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 15 D C 1.475 177.772 176.300 -0.005 0.000 0.990 15 D CA 0.817 54.811 54.000 -0.009 0.000 0.839 15 D CB -0.101 40.694 40.800 -0.007 0.000 0.948 15 D HN 0.295 nan 8.370 nan 0.000 0.460 16 L N 0.504 121.726 121.223 -0.002 0.000 2.478 16 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 16 L C 0.758 177.626 176.870 -0.004 0.000 1.140 16 L CA 0.590 55.429 54.840 -0.002 0.000 0.842 16 L CB -0.539 41.517 42.059 -0.004 0.000 0.953 16 L HN 0.035 nan 8.230 nan 0.000 0.452 17 Q N -0.247 119.550 119.800 -0.005 0.000 2.434 17 Q HA -0.297 4.043 4.340 -0.000 0.000 0.299 17 Q C 1.181 177.178 176.000 -0.006 0.000 1.286 17 Q CA 0.402 56.202 55.803 -0.005 0.000 0.872 17 Q CB -2.227 26.509 28.738 -0.004 0.000 1.193 17 Q HN 0.623 nan 8.270 nan 0.000 0.466 18 G N -1.835 106.961 108.800 -0.007 0.000 2.179 18 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 18 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 18 G C 0.324 175.214 174.900 -0.017 0.000 0.977 18 G CA 0.211 45.306 45.100 -0.010 0.000 0.641 18 G HN 1.187 nan 8.290 nan 0.000 0.533 19 A N 0.167 122.975 122.820 -0.020 0.000 2.531 19 A HA 0.592 4.912 4.320 -0.000 0.000 0.236 19 A C 1.479 179.032 177.584 -0.052 0.000 1.062 19 A CA 1.856 53.873 52.037 -0.033 0.000 0.760 19 A CB 0.240 19.221 19.000 -0.031 0.000 0.995 19 A HN 1.684 nan 8.150 nan 0.000 0.501 20 T N -0.123 114.389 114.554 -0.070 0.000 3.058 20 T HA 0.407 4.757 4.350 -0.000 0.000 0.278 20 T C 0.041 174.644 174.700 -0.162 0.000 0.974 20 T CA 0.054 62.098 62.100 -0.094 0.000 0.893 20 T CB -0.460 68.372 68.868 -0.059 0.000 1.138 20 T HN 0.567 nan 8.240 nan 0.000 0.529 21 L N 1.571 122.698 121.223 -0.160 0.000 2.386 21 L HA 0.881 5.221 4.340 -0.000 0.000 0.271 21 L C -1.471 175.270 176.870 -0.214 0.000 0.993 21 L CA -0.972 53.743 54.840 -0.207 0.000 0.819 21 L CB 1.905 43.892 42.059 -0.120 0.000 1.294 21 L HN 0.233 nan 8.230 nan 0.000 0.414 22 A N 5.601 128.236 122.820 -0.309 0.000 2.414 22 A HA 0.715 5.035 4.320 -0.000 0.000 0.306 22 A C -1.121 176.419 177.584 -0.073 0.000 1.054 22 A CA -0.550 51.376 52.037 -0.186 0.000 0.724 22 A CB 1.284 20.146 19.000 -0.229 0.000 1.267 22 A HN 0.661 nan 8.150 nan 0.000 0.418 23 I N 2.506 123.075 120.570 -0.001 0.000 2.336 23 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 23 I C -0.314 175.848 176.117 0.075 0.000 0.991 23 I CA -0.749 60.571 61.300 0.033 0.000 1.227 23 I CB 1.802 39.812 38.000 0.016 0.000 1.366 23 I HN 0.468 nan 8.210 nan 0.000 0.466 24 V N 5.682 125.659 119.914 0.105 0.000 2.289 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.272 24 V C -2.510 173.633 176.094 0.082 0.000 1.026 24 V CA -1.879 60.494 62.300 0.123 0.000 0.807 24 V CB 0.457 32.392 31.823 0.187 0.000 1.044 24 V HN 0.478 nan 8.190 nan 0.000 0.443 25 P HA 0.308 nan 4.420 nan 0.000 0.276 25 P C 0.915 178.236 177.300 0.035 0.000 1.252 25 P CA 0.164 63.285 63.100 0.035 0.000 0.802 25 P CB 2.027 33.736 31.700 0.016 0.000 1.035 26 G N 0.275 109.085 108.800 0.017 0.000 2.453 26 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.215 26 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.215 26 G C 0.226 175.118 174.900 -0.013 0.000 1.147 26 G CA 0.402 45.505 45.100 0.005 0.000 0.802 26 G HN 0.568 nan 8.290 nan 0.000 0.535 27 D N -0.235 120.157 120.400 -0.014 0.000 2.249 27 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 27 D C -1.451 174.839 176.300 -0.017 0.000 1.114 27 D CA -2.311 51.674 54.000 -0.026 0.000 0.854 27 D CB 2.062 42.844 40.800 -0.030 0.000 1.132 27 D HN -0.107 nan 8.370 nan 0.000 0.461 28 P HA -0.107 nan 4.420 nan 0.000 0.218 28 P C 0.547 177.848 177.300 0.002 0.000 1.148 28 P CA 0.906 64.010 63.100 0.007 0.000 0.822 28 P CB 0.266 31.965 31.700 -0.002 0.000 0.784 29 D N -1.458 118.931 120.400 -0.018 0.000 2.218 29 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 29 D C 2.019 178.282 176.300 -0.061 0.000 0.976 29 D CA 0.735 54.716 54.000 -0.032 0.000 0.853 29 D CB -0.211 40.570 40.800 -0.032 0.000 0.939 29 D HN -0.018 nan 8.370 nan 0.000 0.481 30 R N -0.378 120.089 120.500 -0.056 0.000 2.240 30 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 30 R C 1.620 177.854 176.300 -0.110 0.000 1.011 30 R CA 0.228 56.284 56.100 -0.072 0.000 1.007 30 R CB 0.176 30.450 30.300 -0.043 0.000 0.911 30 R HN 0.070 nan 8.270 nan 0.000 0.468 31 V N 1.144 120.994 119.914 -0.106 0.000 2.287 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 31 V C 2.238 178.088 176.094 -0.408 0.000 1.053 31 V CA 2.331 64.543 62.300 -0.147 0.000 1.027 31 V CB -0.536 31.275 31.823 -0.020 0.000 0.646 31 V HN 0.468 nan 8.190 nan 0.000 0.447 32 E N 0.228 120.064 120.200 -0.607 0.000 2.077 32 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 32 E C 2.243 178.495 176.600 -0.579 0.000 0.989 32 E CA 1.339 57.130 56.400 -1.015 0.000 0.800 32 E CB -0.060 29.146 29.700 -0.824 0.000 0.746 32 E HN 0.609 nan 8.360 nan 0.000 0.452 33 K N 0.173 120.375 120.400 -0.331 0.000 2.103 33 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 33 K C 2.192 178.688 176.600 -0.173 0.000 1.048 33 K CA 1.503 57.667 56.287 -0.206 0.000 0.930 33 K CB -0.140 32.281 32.500 -0.132 0.000 0.716 33 K HN 0.266 nan 8.250 nan 0.000 0.444 34 I N 0.927 121.395 120.570 -0.170 0.000 2.233 34 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 34 I C 2.547 178.597 176.117 -0.113 0.000 1.093 34 I CA 0.958 62.191 61.300 -0.111 0.000 1.380 34 I CB -0.376 37.578 38.000 -0.078 0.000 1.067 34 I HN 0.127 nan 8.210 nan 0.000 0.413 35 A N 0.823 123.537 122.820 -0.177 0.000 1.933 35 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 35 A C 2.500 180.026 177.584 -0.096 0.000 1.175 35 A CA 1.625 53.597 52.037 -0.108 0.000 0.628 35 A CB -0.757 18.174 19.000 -0.116 0.000 0.814 35 A HN 0.425 nan 8.150 nan 0.000 0.444 36 A N -0.908 121.804 122.820 -0.179 0.000 2.076 36 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 36 A C 1.815 179.365 177.584 -0.056 0.000 1.160 36 A CA 1.480 53.448 52.037 -0.115 0.000 0.653 36 A CB -0.407 18.504 19.000 -0.149 0.000 0.801 36 A HN 0.397 nan 8.150 nan 0.000 0.455 37 L N -1.148 120.043 121.223 -0.054 0.000 2.418 37 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 37 L C 1.331 178.193 176.870 -0.013 0.000 1.125 37 L CA 0.864 55.687 54.840 -0.030 0.000 0.835 37 L CB -0.386 41.655 42.059 -0.029 0.000 0.953 37 L HN 0.404 nan 8.230 nan 0.000 0.454 38 M N -1.806 117.791 119.600 -0.006 0.000 2.823 38 M HA 0.275 4.755 4.480 -0.000 0.000 0.282 38 M C -0.460 175.854 176.300 0.023 0.000 1.177 38 M CA -0.859 54.447 55.300 0.009 0.000 0.871 38 M CB 0.721 33.330 32.600 0.015 0.000 1.595 38 M HN -0.200 nan 8.290 nan 0.000 0.524 39 D N 0.985 121.402 120.400 0.027 0.000 2.283 39 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 39 D C -0.407 175.923 176.300 0.049 0.000 1.072 39 D CA -0.142 53.878 54.000 0.032 0.000 0.929 39 D CB 0.829 41.643 40.800 0.022 0.000 1.182 39 D HN 0.443 nan 8.370 nan 0.000 0.433 40 K N -0.098 120.333 120.400 0.052 0.000 3.311 40 K HA -0.134 4.186 4.320 -0.000 0.000 0.270 40 K C -2.271 174.388 176.600 0.098 0.000 0.927 40 K CA 0.125 56.449 56.287 0.061 0.000 0.706 40 K CB -1.325 31.199 32.500 0.040 0.000 1.418 40 K HN 0.398 nan 8.250 nan 0.000 0.459 41 P HA 0.129 nan 4.420 nan 0.000 0.271 41 P C -0.285 177.203 177.300 0.313 0.000 1.220 41 P CA -0.006 63.269 63.100 0.290 0.000 0.768 41 P CB 1.186 33.072 31.700 0.310 0.000 0.848 42 V N 3.572 123.612 119.914 0.210 0.000 2.760 42 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 42 V C 0.257 175.971 176.094 -0.634 0.000 1.077 42 V CA -0.930 61.261 62.300 -0.182 0.000 0.910 42 V CB 2.260 34.013 31.823 -0.116 0.000 1.008 42 V HN 0.474 nan 8.190 nan 0.000 0.424 43 K N 2.937 122.542 120.400 -1.324 0.000 2.297 43 K HA 0.487 4.807 4.320 -0.000 0.000 0.286 43 K C 0.253 176.472 176.600 -0.636 0.000 1.053 43 K CA -0.341 54.996 56.287 -1.583 0.000 0.940 43 K CB 0.857 32.436 32.500 -1.534 0.000 1.019 43 K HN 0.672 nan 8.250 nan 0.000 0.475 44 L N 2.658 123.642 121.223 -0.397 0.000 2.286 44 L HA 0.306 4.646 4.340 -0.000 0.000 0.203 44 L C 0.576 177.384 176.870 -0.104 0.000 1.068 44 L CA 0.185 54.921 54.840 -0.175 0.000 0.811 44 L CB 0.314 42.331 42.059 -0.070 0.000 0.989 44 L HN 0.773 nan 8.230 nan 0.000 0.467 45 A N -1.281 121.492 122.820 -0.078 0.000 2.540 45 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 45 A C -1.200 176.370 177.584 -0.024 0.000 1.083 45 A CA -0.289 51.740 52.037 -0.014 0.000 0.650 45 A CB 1.580 20.673 19.000 0.155 0.000 1.292 45 A HN -0.176 nan 8.150 nan 0.000 0.435 46 S N -0.130 115.461 115.700 -0.181 0.000 2.614 46 S HA 0.638 5.108 4.470 -0.000 0.000 0.259 46 S C -1.869 172.461 174.600 -0.450 0.000 1.118 46 S CA -0.274 57.832 58.200 -0.157 0.000 1.065 46 S CB 0.178 63.312 63.200 -0.110 0.000 1.121 46 S HN 0.879 nan 8.310 nan 0.000 0.458 47 H N 2.442 121.598 119.070 0.144 0.000 2.856 47 H HA 0.657 5.213 4.556 0.000 0.000 0.355 47 H C 0.360 175.811 175.328 0.204 0.000 1.079 47 H CA -0.617 55.523 56.048 0.153 0.000 1.240 47 H CB 1.317 31.173 29.762 0.156 0.000 1.701 47 H HN 0.729 nan 8.280 nan 0.000 0.527 48 R N 0.633 121.263 120.500 0.217 0.000 3.835 48 R HA -0.217 4.123 4.340 -0.000 0.000 0.455 48 R C 0.826 177.096 176.300 -0.049 0.000 0.241 48 R CA 1.719 57.881 56.100 0.103 0.000 1.439 48 R CB -0.661 29.757 30.300 0.198 0.000 0.987 48 R HN 0.859 nan 8.270 nan 0.000 0.570 49 E N 1.934 121.943 120.200 -0.319 0.000 2.437 49 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 49 E C -0.209 176.135 176.600 -0.426 0.000 1.054 49 E CA 0.566 56.731 56.400 -0.392 0.000 0.874 49 E CB 0.099 29.514 29.700 -0.475 0.000 1.011 49 E HN 0.339 nan 8.360 nan 0.000 0.474 50 F N 1.609 121.617 119.950 0.096 0.000 2.313 50 F HA 0.305 4.832 4.527 0.000 0.000 0.369 50 F C 0.201 176.071 175.800 0.117 0.000 1.109 50 F CA -0.605 57.461 58.000 0.111 0.000 1.132 50 F CB 1.480 40.563 39.000 0.138 0.000 1.291 50 F HN -0.316 nan 8.300 nan 0.000 0.496 51 T N 2.027 116.729 114.554 0.245 0.000 2.770 51 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 51 T C -0.109 174.752 174.700 0.268 0.000 0.988 51 T CA -0.542 61.691 62.100 0.221 0.000 0.957 51 T CB 1.220 70.203 68.868 0.190 0.000 0.930 51 T HN 0.387 nan 8.240 nan 0.000 0.443 52 T N 3.370 118.073 114.554 0.249 0.000 2.824 52 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 52 T C -1.139 173.702 174.700 0.236 0.000 0.993 52 T CA -0.613 61.632 62.100 0.241 0.000 0.967 52 T CB 0.867 69.831 68.868 0.161 0.000 0.960 52 T HN 0.465 nan 8.240 nan 0.000 0.441 53 W N 1.627 122.950 121.300 0.038 0.000 2.882 53 W HA 0.690 5.350 4.660 -0.000 0.000 0.345 53 W C 0.062 176.591 176.519 0.016 0.000 1.125 53 W CA -1.040 56.319 57.345 0.023 0.000 1.167 53 W CB 1.443 30.913 29.460 0.017 0.000 1.431 53 W HN 0.406 nan 8.180 nan 0.000 0.543 54 R N 1.565 122.193 120.500 0.215 0.000 2.670 54 R HA 0.892 5.232 4.340 -0.000 0.000 0.289 54 R C -0.933 175.462 176.300 0.157 0.000 0.965 54 R CA -0.451 55.727 56.100 0.130 0.000 0.899 54 R CB 1.637 31.967 30.300 0.051 0.000 1.173 54 R HN 0.625 nan 8.270 nan 0.000 0.456 55 A N 2.330 125.216 122.820 0.110 0.000 2.567 55 A HA 0.462 4.782 4.320 -0.000 0.000 0.289 55 A C -1.639 175.976 177.584 0.052 0.000 1.177 55 A CA -0.718 51.376 52.037 0.096 0.000 0.694 55 A CB 1.864 20.924 19.000 0.099 0.000 1.292 55 A HN 0.731 nan 8.150 nan 0.000 0.425 56 E N -0.250 119.975 120.200 0.041 0.000 2.210 56 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 56 E C -2.132 174.478 176.600 0.016 0.000 0.883 56 E CA -0.600 55.815 56.400 0.024 0.000 0.761 56 E CB 1.678 31.391 29.700 0.022 0.000 1.156 56 E HN 0.488 nan 8.360 nan 0.000 0.412 57 L N 4.940 126.168 121.223 0.008 0.000 2.372 57 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 57 L C -1.058 175.812 176.870 -0.001 0.000 0.989 57 L CA -0.047 54.794 54.840 0.002 0.000 0.841 57 L CB 1.194 43.252 42.059 -0.003 0.000 1.225 57 L HN 0.643 nan 8.230 nan 0.000 0.414 58 D N 4.474 124.874 120.400 0.000 0.000 2.723 58 D HA -0.203 4.436 4.640 -0.000 0.000 0.236 58 D C 1.117 177.417 176.300 -0.000 0.000 1.138 58 D CA 1.479 55.478 54.000 -0.001 0.000 0.676 58 D CB -0.982 39.816 40.800 -0.004 0.000 1.069 58 D HN 1.205 nan 8.370 nan 0.000 0.430 59 G N -1.131 107.670 108.800 0.002 0.000 2.205 59 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 59 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 59 G C 0.268 175.168 174.900 0.001 0.000 0.980 59 G CA 0.654 45.755 45.100 0.002 0.000 0.632 59 G HN 0.340 nan 8.290 nan 0.000 0.533 60 K N 1.404 121.804 120.400 -0.001 0.000 2.182 60 K HA 0.460 4.780 4.320 -0.000 0.000 0.262 60 K C -2.488 174.111 176.600 -0.002 0.000 0.957 60 K CA -2.077 54.208 56.287 -0.004 0.000 0.842 60 K CB 2.367 34.861 32.500 -0.008 0.000 1.099 60 K HN 0.148 nan 8.250 nan 0.000 0.438 61 P HA 0.114 nan 4.420 nan 0.000 0.271 61 P C -0.483 176.814 177.300 -0.005 0.000 1.216 61 P CA -0.244 62.857 63.100 0.002 0.000 0.771 61 P CB 0.839 32.539 31.700 -0.001 0.000 0.864 62 V N 4.716 124.633 119.914 0.005 0.000 2.876 62 V HA 0.390 4.510 4.120 -0.000 0.000 0.312 62 V C 0.223 176.327 176.094 0.016 0.000 1.085 62 V CA -0.834 61.464 62.300 -0.004 0.000 0.945 62 V CB 2.467 34.288 31.823 -0.004 0.000 1.017 62 V HN 0.412 nan 8.190 nan 0.000 0.428 63 I N 3.375 123.945 120.570 -0.000 0.000 2.525 63 I HA 0.582 4.752 4.170 -0.000 0.000 0.301 63 I C -0.429 175.716 176.117 0.047 0.000 0.992 63 I CA -0.612 60.706 61.300 0.031 0.000 1.162 63 I CB 1.988 39.992 38.000 0.007 0.000 1.332 63 I HN 0.262 nan 8.210 nan 0.000 0.458 64 V N 4.713 124.687 119.914 0.101 0.000 2.525 64 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 64 V C -0.652 175.530 176.094 0.147 0.000 1.034 64 V CA -0.493 61.868 62.300 0.102 0.000 0.863 64 V CB 2.131 34.006 31.823 0.087 0.000 0.999 64 V HN 0.903 nan 8.190 nan 0.000 0.423 65 C N 5.111 124.496 119.300 0.142 0.000 2.516 65 C HA 0.692 5.152 4.460 -0.000 0.000 0.338 65 C C 0.500 175.599 174.990 0.182 0.000 1.132 65 C CA -0.417 58.711 59.018 0.183 0.000 1.310 65 C CB 1.052 28.906 27.740 0.190 0.000 1.898 65 C HN 1.040 nan 8.230 nan 0.000 0.452 66 S N 3.459 119.268 115.700 0.182 0.000 2.564 66 S HA 0.311 4.781 4.470 -0.000 0.000 0.278 66 S C 0.987 175.700 174.600 0.188 0.000 1.333 66 S CA 0.442 58.722 58.200 0.134 0.000 1.048 66 S CB 1.300 64.545 63.200 0.076 0.000 0.900 66 S HN 1.065 nan 8.310 nan 0.000 0.505 67 T N -0.469 114.160 114.554 0.124 0.000 3.037 67 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 67 T C 1.205 175.897 174.700 -0.012 0.000 1.073 67 T CA 0.324 62.513 62.100 0.148 0.000 1.091 67 T CB -0.945 67.986 68.868 0.105 0.000 0.935 67 T HN 1.965 nan 8.240 nan 0.000 0.488 68 G N 1.377 110.132 108.800 -0.075 0.000 2.796 68 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.571 68 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.571 68 G C -0.639 174.220 174.900 -0.069 0.000 1.370 68 G CA -0.534 44.484 45.100 -0.136 0.000 0.856 68 G HN 0.627 nan 8.290 nan 0.000 0.538 69 I N 2.070 122.597 120.570 -0.070 0.000 2.371 69 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 69 I C 1.085 177.186 176.117 -0.027 0.000 1.028 69 I CA 1.006 62.282 61.300 -0.040 0.000 1.345 69 I CB 0.634 38.607 38.000 -0.045 0.000 1.407 69 I HN 1.991 nan 8.210 nan 0.000 0.501 70 G N 3.871 112.665 108.800 -0.010 0.000 2.650 70 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 70 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 70 G C 0.520 175.418 174.900 -0.004 0.000 1.205 70 G CA -0.485 44.611 45.100 -0.006 0.000 0.781 70 G HN 0.922 nan 8.290 nan 0.000 0.648 71 G N 0.739 109.535 108.800 -0.008 0.000 2.442 71 G HA2 0.056 4.016 3.960 -0.000 0.000 0.219 71 G HA3 0.056 4.016 3.960 -0.000 0.000 0.219 71 G C 0.104 175.003 174.900 -0.000 0.000 1.141 71 G CA 2.082 47.176 45.100 -0.011 0.000 0.763 71 G HN 0.670 nan 8.290 nan 0.000 0.554 72 P HA -0.134 nan 4.420 nan 0.000 0.213 72 P C 2.509 179.835 177.300 0.044 0.000 1.170 72 P CA 2.481 65.583 63.100 0.004 0.000 0.898 72 P CB -0.265 31.431 31.700 -0.006 0.000 0.787 73 S N -1.891 113.844 115.700 0.057 0.000 2.399 73 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 73 S C 1.947 176.677 174.600 0.217 0.000 1.022 73 S CA 1.919 60.211 58.200 0.153 0.000 0.983 73 S CB -2.006 61.197 63.200 0.005 0.000 0.803 73 S HN 0.101 nan 8.310 nan 0.000 0.480 74 T N 2.984 117.598 114.554 0.100 0.000 2.746 74 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 74 T C 2.352 177.061 174.700 0.014 0.000 1.039 74 T CA 1.801 63.941 62.100 0.066 0.000 1.142 74 T CB -0.721 68.148 68.868 0.001 0.000 0.866 74 T HN 0.803 nan 8.240 nan 0.000 0.444 75 S N 1.267 116.975 115.700 0.012 0.000 2.399 75 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 75 S C 2.069 176.680 174.600 0.019 0.000 1.022 75 S CA 0.769 58.977 58.200 0.013 0.000 0.983 75 S CB -0.736 62.565 63.200 0.169 0.000 0.803 75 S HN 0.488 nan 8.310 nan 0.000 0.480 76 I N 2.121 122.696 120.570 0.009 0.000 2.202 76 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 76 I C 3.116 179.146 176.117 -0.146 0.000 1.091 76 I CA 1.092 62.335 61.300 -0.095 0.000 1.368 76 I CB -0.712 37.148 38.000 -0.233 0.000 1.058 76 I HN 0.423 nan 8.210 nan 0.000 0.410 77 A N 0.441 123.205 122.820 -0.093 0.000 1.883 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 77 A C 2.418 180.005 177.584 0.006 0.000 1.186 77 A CA 1.922 53.919 52.037 -0.066 0.000 0.624 77 A CB -1.020 18.090 19.000 0.185 0.000 0.822 77 A HN 0.244 nan 8.150 nan 0.000 0.444 78 V N 0.142 120.018 119.914 -0.064 0.000 2.295 78 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 78 V C 2.643 178.675 176.094 -0.104 0.000 1.049 78 V CA 2.481 64.640 62.300 -0.235 0.000 1.024 78 V CB -0.767 30.717 31.823 -0.565 0.000 0.648 78 V HN 0.773 nan 8.190 nan 0.000 0.447 79 E N 0.939 121.097 120.200 -0.070 0.000 2.058 79 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 79 E C 2.076 178.705 176.600 0.049 0.000 0.997 79 E CA 2.074 58.479 56.400 0.009 0.000 0.801 79 E CB -0.341 29.390 29.700 0.052 0.000 0.746 79 E HN 0.673 nan 8.360 nan 0.000 0.450 80 E N -0.201 120.018 120.200 0.031 0.000 2.150 80 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 80 E C 2.242 178.883 176.600 0.069 0.000 0.985 80 E CA 0.936 57.360 56.400 0.040 0.000 0.814 80 E CB -0.110 29.590 29.700 0.001 0.000 0.752 80 E HN 0.317 nan 8.360 nan 0.000 0.466 81 L N 0.429 121.722 121.223 0.117 0.000 2.093 81 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 81 L C 2.527 179.509 176.870 0.186 0.000 1.085 81 L CA 0.812 55.752 54.840 0.166 0.000 0.755 81 L CB -0.348 41.888 42.059 0.296 0.000 0.904 81 L HN 0.141 nan 8.230 nan 0.000 0.435 82 A N -0.624 122.349 122.820 0.255 0.000 1.930 82 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 82 A C 2.185 179.837 177.584 0.114 0.000 1.175 82 A CA 1.251 53.421 52.037 0.222 0.000 0.627 82 A CB -0.389 18.730 19.000 0.199 0.000 0.815 82 A HN 0.440 nan 8.150 nan 0.000 0.443 83 Q N -0.699 119.155 119.800 0.090 0.000 2.226 83 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 83 Q C 1.353 177.382 176.000 0.049 0.000 0.975 83 Q CA 0.970 56.810 55.803 0.061 0.000 0.866 83 Q CB -0.200 28.571 28.738 0.055 0.000 0.915 83 Q HN 0.680 nan 8.270 nan 0.000 0.440 84 L N -1.627 119.626 121.223 0.051 0.000 2.592 84 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 84 L C 1.132 178.015 176.870 0.022 0.000 1.127 84 L CA 0.430 55.289 54.840 0.032 0.000 0.884 84 L CB 0.425 42.502 42.059 0.029 0.000 1.065 84 L HN 0.366 nan 8.230 nan 0.000 0.457 85 G N -0.218 108.600 108.800 0.029 0.000 2.231 85 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.206 85 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.206 85 G C 0.268 175.161 174.900 -0.012 0.000 0.996 85 G CA -0.672 44.435 45.100 0.012 0.000 0.645 85 G HN 0.057 nan 8.290 nan 0.000 0.498 86 I N 1.425 121.977 120.570 -0.031 0.000 2.618 86 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 86 I C 1.361 177.412 176.117 -0.110 0.000 1.146 86 I CA 0.416 61.612 61.300 -0.172 0.000 1.425 86 I CB 0.945 38.728 38.000 -0.361 0.000 1.383 86 I HN 0.131 nan 8.210 nan 0.000 0.562 87 R N 3.005 123.411 120.500 -0.157 0.000 2.469 87 R HA 0.188 4.528 4.340 -0.000 0.000 0.250 87 R C -0.161 176.142 176.300 0.005 0.000 0.909 87 R CA 0.232 56.335 56.100 0.004 0.000 1.050 87 R CB 0.560 30.868 30.300 0.013 0.000 1.256 87 R HN 0.532 nan 8.270 nan 0.000 0.550 88 T N 1.359 115.783 114.554 -0.218 0.000 2.848 88 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 88 T C -1.012 173.484 174.700 -0.340 0.000 0.995 88 T CA -0.273 61.758 62.100 -0.115 0.000 0.970 88 T CB 1.254 70.074 68.868 -0.080 0.000 0.976 88 T HN -0.177 nan 8.240 nan 0.000 0.441 89 F N 2.477 122.425 119.950 -0.004 0.000 2.518 89 F HA 0.592 5.119 4.527 -0.000 0.000 0.323 89 F C -0.367 175.430 175.800 -0.007 0.000 1.129 89 F CA -1.163 56.835 58.000 -0.004 0.000 0.920 89 F CB 1.427 40.421 39.000 -0.010 0.000 1.160 89 F HN 0.225 nan 8.300 nan 0.000 0.440 90 L N 4.061 125.366 121.223 0.136 0.000 2.342 90 L HA 0.540 4.880 4.340 -0.000 0.000 0.276 90 L C -0.160 176.757 176.870 0.077 0.000 0.997 90 L CA -0.687 54.200 54.840 0.078 0.000 0.838 90 L CB 1.860 43.935 42.059 0.028 0.000 1.224 90 L HN 0.606 nan 8.230 nan 0.000 0.416 91 R N 4.262 124.802 120.500 0.066 0.000 2.349 91 R HA 0.528 4.868 4.340 -0.000 0.000 0.299 91 R C -1.038 175.279 176.300 0.028 0.000 1.027 91 R CA -0.481 55.650 56.100 0.052 0.000 0.958 91 R CB 1.386 31.710 30.300 0.040 0.000 1.047 91 R HN 0.520 nan 8.270 nan 0.000 0.468 92 I N 4.579 125.164 120.570 0.024 0.000 2.439 92 I HA 0.529 4.699 4.170 -0.000 0.000 0.285 92 I C -0.822 175.303 176.117 0.013 0.000 1.021 92 I CA -0.050 61.257 61.300 0.013 0.000 1.091 92 I CB 1.128 39.131 38.000 0.006 0.000 1.242 92 I HN 0.900 nan 8.210 nan 0.000 0.439 93 G N 5.156 113.963 108.800 0.012 0.000 3.135 93 G HA2 0.703 4.663 3.960 -0.000 0.000 0.278 93 G HA3 0.703 4.663 3.960 -0.000 0.000 0.278 93 G C -0.907 174.004 174.900 0.017 0.000 1.302 93 G CA -0.264 44.845 45.100 0.014 0.000 0.880 93 G HN 0.573 nan 8.290 nan 0.000 0.574 94 T N -2.915 111.653 114.554 0.023 0.000 2.932 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 94 T C -0.440 174.284 174.700 0.040 0.000 1.039 94 T CA -0.581 61.538 62.100 0.031 0.000 1.024 94 T CB 2.033 70.921 68.868 0.034 0.000 1.090 94 T HN 0.915 nan 8.240 nan 0.000 0.496 95 T N -0.645 113.933 114.554 0.041 0.000 2.840 95 T HA 0.646 4.996 4.350 -0.000 0.000 0.317 95 T C -0.866 173.856 174.700 0.036 0.000 1.401 95 T CA -0.420 61.703 62.100 0.040 0.000 1.028 95 T CB 1.353 70.234 68.868 0.023 0.000 1.317 95 T HN 1.188 nan 8.240 nan 0.000 0.495 96 G N 1.502 110.324 108.800 0.038 0.000 2.437 96 G HA2 0.664 4.624 3.960 -0.000 0.000 0.315 96 G HA3 0.664 4.624 3.960 -0.000 0.000 0.315 96 G C -0.021 174.890 174.900 0.018 0.000 1.210 96 G CA -0.141 44.977 45.100 0.030 0.000 0.943 96 G HN 0.968 nan 8.290 nan 0.000 0.471 97 A N 2.186 124.995 122.820 -0.018 0.000 2.351 97 A HA 0.596 4.916 4.320 -0.000 0.000 0.257 97 A C 1.007 178.551 177.584 -0.067 0.000 1.087 97 A CA -0.417 51.577 52.037 -0.071 0.000 0.798 97 A CB 0.283 19.220 19.000 -0.106 0.000 1.033 97 A HN 1.319 nan 8.150 nan 0.000 0.488 98 I N -2.516 117.986 120.570 -0.113 0.000 4.102 98 I HA 0.285 4.455 4.170 -0.000 0.000 0.325 98 I C -0.360 175.703 176.117 -0.090 0.000 1.471 98 I CA -0.331 60.920 61.300 -0.081 0.000 1.133 98 I CB 0.255 38.187 38.000 -0.114 0.000 1.184 98 I HN 0.294 nan 8.210 nan 0.000 0.451 99 Q N 1.791 121.495 119.800 -0.160 0.000 2.312 99 Q HA 0.423 4.763 4.340 -0.000 0.000 0.263 99 Q C -2.060 173.814 176.000 -0.210 0.000 0.995 99 Q CA -1.918 53.772 55.803 -0.188 0.000 0.853 99 Q CB 2.238 30.768 28.738 -0.347 0.000 1.300 99 Q HN -0.042 nan 8.270 nan 0.000 0.448 100 P HA -0.163 nan 4.420 nan 0.000 0.218 100 P C 0.705 177.979 177.300 -0.044 0.000 1.149 100 P CA 1.482 64.557 63.100 -0.041 0.000 0.817 100 P CB 0.135 31.848 31.700 0.021 0.000 0.785 101 H N -2.471 116.564 119.070 -0.058 0.000 2.555 101 H HA 0.185 4.741 4.556 0.000 0.000 0.269 101 H C 0.535 175.808 175.328 -0.092 0.000 0.988 101 H CA -0.069 55.947 56.048 -0.052 0.000 1.178 101 H CB -0.916 28.820 29.762 -0.043 0.000 1.373 101 H HN 0.072 nan 8.280 nan 0.000 0.588 102 I N 1.790 122.027 120.570 -0.555 0.000 2.353 102 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 102 I C -0.421 175.615 176.117 -0.135 0.000 0.992 102 I CA -0.446 60.590 61.300 -0.439 0.000 1.268 102 I CB 1.370 39.010 38.000 -0.599 0.000 1.387 102 I HN 0.328 nan 8.210 nan 0.000 0.478 103 N N 3.787 122.488 118.700 0.002 0.000 2.404 103 N HA 0.420 5.160 4.740 -0.000 0.000 0.297 103 N C -0.906 174.623 175.510 0.031 0.000 1.163 103 N CA -0.817 52.245 53.050 0.021 0.000 0.864 103 N CB 2.099 40.617 38.487 0.051 0.000 1.247 103 N HN 0.193 nan 8.380 nan 0.000 0.510 104 V N 1.190 121.118 119.914 0.023 0.000 2.673 104 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 104 V C 1.388 177.508 176.094 0.044 0.000 1.046 104 V CA 1.579 63.897 62.300 0.029 0.000 1.126 104 V CB 0.234 32.071 31.823 0.023 0.000 0.934 104 V HN 1.090 nan 8.190 nan 0.000 0.487 105 G N 3.734 112.566 108.800 0.053 0.000 2.254 105 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 105 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 105 G C -0.036 174.925 174.900 0.101 0.000 1.003 105 G CA 0.010 45.155 45.100 0.074 0.000 0.622 105 G HN 0.663 nan 8.290 nan 0.000 0.507 106 D N 0.482 120.935 120.400 0.089 0.000 2.357 106 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 106 D C 0.858 177.199 176.300 0.068 0.000 1.153 106 D CA 0.654 54.712 54.000 0.095 0.000 0.918 106 D CB 1.726 42.632 40.800 0.177 0.000 1.181 106 D HN 0.951 nan 8.370 nan 0.000 0.435 107 V N -0.734 119.194 119.914 0.023 0.000 2.459 107 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 107 V C -0.437 175.668 176.094 0.019 0.000 1.029 107 V CA -0.849 61.447 62.300 -0.007 0.000 0.874 107 V CB 1.120 32.890 31.823 -0.088 0.000 0.985 107 V HN 0.300 nan 8.190 nan 0.000 0.438 108 L N 5.027 126.267 121.223 0.027 0.000 2.313 108 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 108 L C -0.576 176.301 176.870 0.012 0.000 1.013 108 L CA -0.838 54.027 54.840 0.041 0.000 0.816 108 L CB 2.011 44.093 42.059 0.038 0.000 1.236 108 L HN 0.492 nan 8.230 nan 0.000 0.419 109 V N 1.731 121.652 119.914 0.011 0.000 2.370 109 V HA 0.284 4.404 4.120 -0.000 0.000 0.283 109 V C 0.291 176.386 176.094 0.003 0.000 1.023 109 V CA -0.409 61.888 62.300 -0.004 0.000 0.857 109 V CB 1.687 33.498 31.823 -0.019 0.000 0.985 109 V HN 0.745 nan 8.190 nan 0.000 0.443 110 T N 3.547 118.099 114.554 -0.003 0.000 2.749 110 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 110 T C 1.334 176.035 174.700 0.002 0.000 0.936 110 T CA 0.206 62.303 62.100 -0.004 0.000 1.060 110 T CB 1.163 70.025 68.868 -0.011 0.000 0.904 110 T HN 0.963 nan 8.240 nan 0.000 0.500 111 T N 0.659 115.218 114.554 0.007 0.000 2.976 111 T HA 0.493 4.843 4.350 -0.000 0.000 0.257 111 T C 0.730 175.440 174.700 0.016 0.000 1.051 111 T CA 0.258 62.370 62.100 0.021 0.000 1.141 111 T CB 0.185 69.071 68.868 0.030 0.000 0.881 111 T HN 0.758 nan 8.240 nan 0.000 0.461 112 A N 0.003 122.822 122.820 -0.001 0.000 2.601 112 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 112 A C -1.108 176.459 177.584 -0.029 0.000 1.075 112 A CA -0.854 51.179 52.037 -0.007 0.000 0.671 112 A CB 1.279 20.274 19.000 -0.009 0.000 1.277 112 A HN 0.223 nan 8.150 nan 0.000 0.417 113 S N -0.526 115.154 115.700 -0.032 0.000 2.542 113 S HA 0.617 5.087 4.470 -0.000 0.000 0.293 113 S C -0.565 173.984 174.600 -0.086 0.000 1.089 113 S CA -0.565 57.596 58.200 -0.065 0.000 0.961 113 S CB 1.752 64.923 63.200 -0.047 0.000 1.062 113 S HN 0.891 nan 8.310 nan 0.000 0.483 114 V N 2.927 122.738 119.914 -0.171 0.000 2.508 114 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 114 V C 0.503 176.519 176.094 -0.129 0.000 1.041 114 V CA -0.182 61.980 62.300 -0.229 0.000 1.016 114 V CB 0.157 31.636 31.823 -0.573 0.000 0.984 114 V HN 0.696 nan 8.190 nan 0.000 0.478 115 R N 5.447 125.926 120.500 -0.035 0.000 2.612 115 R HA 0.299 4.639 4.340 -0.000 0.000 0.273 115 R C 0.067 176.417 176.300 0.083 0.000 1.376 115 R CA -0.087 56.031 56.100 0.030 0.000 1.171 115 R CB 0.008 30.347 30.300 0.066 0.000 1.151 115 R HN 0.664 nan 8.270 nan 0.000 0.560 116 L N 2.193 123.471 121.223 0.091 0.000 2.848 116 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 116 L C 0.256 177.216 176.870 0.151 0.000 1.232 116 L CA -0.256 54.707 54.840 0.206 0.000 1.031 116 L CB -0.606 41.615 42.059 0.270 0.000 1.338 116 L HN 0.527 nan 8.230 nan 0.000 0.509 117 D N -1.266 119.193 120.400 0.098 0.000 2.525 117 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 117 D C 0.729 177.066 176.300 0.062 0.000 1.072 117 D CA -0.378 53.659 54.000 0.063 0.000 1.067 117 D CB 2.013 42.833 40.800 0.033 0.000 1.282 117 D HN -0.069 nan 8.370 nan 0.000 0.587 118 G N -1.148 107.665 108.800 0.023 0.000 2.724 118 G HA2 0.234 4.194 3.960 -0.000 0.000 0.205 118 G HA3 0.234 4.194 3.960 -0.000 0.000 0.205 118 G C 1.292 176.139 174.900 -0.088 0.000 1.112 118 G CA 0.597 45.702 45.100 0.009 0.000 0.793 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.888 124.621 122.820 -0.144 0.000 1.933 119 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 119 A C 2.702 180.351 177.584 0.108 0.000 1.175 119 A CA 2.522 54.444 52.037 -0.191 0.000 0.628 119 A CB -0.793 18.174 19.000 -0.055 0.000 0.814 119 A HN 0.756 nan 8.150 nan 0.000 0.444 120 S N 0.356 116.134 115.700 0.130 0.000 2.387 120 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 120 S C 1.732 176.475 174.600 0.238 0.000 1.035 120 S CA 1.613 59.931 58.200 0.197 0.000 1.014 120 S CB -0.836 62.428 63.200 0.107 0.000 0.836 120 S HN 0.461 nan 8.310 nan 0.000 0.466 121 L N 0.714 122.051 121.223 0.190 0.000 2.362 121 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 121 L C 2.259 179.251 176.870 0.203 0.000 1.134 121 L CA 1.126 56.078 54.840 0.188 0.000 0.807 121 L CB -0.718 41.453 42.059 0.186 0.000 0.927 121 L HN 0.510 nan 8.230 nan 0.000 0.447 122 H N -1.852 117.187 119.070 -0.053 0.000 2.547 122 H HA 0.035 4.591 4.556 0.000 0.000 0.266 122 H C 1.165 176.139 175.328 -0.589 0.000 0.988 122 H CA 0.335 56.200 56.048 -0.306 0.000 1.147 122 H CB 0.424 29.950 29.762 -0.394 0.000 1.365 122 H HN 0.336 nan 8.280 nan 0.000 0.589 123 F N -0.362 119.605 119.950 0.028 0.000 2.699 123 F HA 0.437 4.964 4.527 0.000 0.000 0.295 123 F C 0.778 176.485 175.800 -0.155 0.000 1.052 123 F CA -0.023 57.933 58.000 -0.073 0.000 1.239 123 F CB 1.090 40.028 39.000 -0.104 0.000 1.018 123 F HN -0.033 nan 8.300 nan 0.000 0.627 124 A N 0.440 123.278 122.820 0.031 0.000 2.589 124 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 124 A C -2.811 174.799 177.584 0.043 0.000 1.062 124 A CA -1.357 50.634 52.037 -0.076 0.000 0.686 124 A CB 0.612 19.371 19.000 -0.401 0.000 1.282 124 A HN -0.172 nan 8.150 nan 0.000 0.404 125 P HA 0.098 nan 4.420 nan 0.000 0.271 125 P C 0.868 178.252 177.300 0.140 0.000 1.233 125 P CA -0.275 62.880 63.100 0.093 0.000 0.789 125 P CB 0.653 32.403 31.700 0.083 0.000 0.951 126 L N 1.647 122.940 121.223 0.116 0.000 2.129 126 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 126 L C 2.328 179.277 176.870 0.132 0.000 1.087 126 L CA 1.972 56.885 54.840 0.122 0.000 0.757 126 L CB -1.340 40.777 42.059 0.097 0.000 0.896 126 L HN 0.480 nan 8.230 nan 0.000 0.434 127 E N -1.101 119.173 120.200 0.124 0.000 2.333 127 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 127 E C 0.841 177.511 176.600 0.116 0.000 1.007 127 E CA 0.157 56.618 56.400 0.102 0.000 0.845 127 E CB -0.826 28.922 29.700 0.081 0.000 0.766 127 E HN 0.411 nan 8.360 nan 0.000 0.507 128 F N 4.389 124.361 119.950 0.037 0.000 2.495 128 F HA 0.193 4.720 4.527 -0.000 0.000 0.365 128 F C -1.963 173.855 175.800 0.030 0.000 1.090 128 F CA -2.524 55.497 58.000 0.034 0.000 1.235 128 F CB 0.649 39.675 39.000 0.043 0.000 1.119 128 F HN -0.153 nan 8.300 nan 0.000 0.562 129 P HA 0.158 nan 4.420 nan 0.000 0.280 129 P C -1.295 176.046 177.300 0.067 0.000 1.244 129 P CA -0.405 62.627 63.100 -0.115 0.000 0.784 129 P CB 1.309 32.873 31.700 -0.227 0.000 0.913 130 A N 4.094 126.971 122.820 0.095 0.000 3.091 130 A HA 0.272 4.592 4.320 -0.000 0.000 0.264 130 A C 0.293 177.909 177.584 0.053 0.000 1.673 130 A CA -0.423 51.679 52.037 0.109 0.000 1.362 130 A CB -0.846 18.194 19.000 0.066 0.000 1.137 130 A HN 0.472 nan 8.150 nan 0.000 0.617 131 V N 1.398 121.344 119.914 0.053 0.000 2.644 131 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 131 V C 0.655 176.780 176.094 0.053 0.000 1.053 131 V CA -0.143 62.176 62.300 0.031 0.000 0.987 131 V CB 1.408 33.231 31.823 0.000 0.000 1.006 131 V HN 0.859 nan 8.190 nan 0.000 0.472 132 A N 4.107 126.954 122.820 0.046 0.000 2.304 132 A HA 0.436 4.756 4.320 -0.000 0.000 0.271 132 A C -0.018 177.611 177.584 0.075 0.000 1.091 132 A CA -0.314 51.752 52.037 0.050 0.000 0.812 132 A CB 0.287 19.307 19.000 0.032 0.000 1.056 132 A HN 1.027 nan 8.150 nan 0.000 0.489 133 D N 0.015 120.459 120.400 0.074 0.000 2.424 133 D HA 0.069 4.709 4.640 -0.000 0.000 0.244 133 D C 0.663 177.030 176.300 0.112 0.000 1.134 133 D CA 0.110 54.170 54.000 0.099 0.000 0.881 133 D CB 0.149 40.998 40.800 0.081 0.000 1.191 133 D HN 0.401 nan 8.370 nan 0.000 0.445 134 F N 2.572 122.530 119.950 0.014 0.000 2.171 134 F HA -0.097 4.430 4.527 0.000 0.000 0.300 134 F C 1.843 177.648 175.800 0.008 0.000 1.090 134 F CA 1.311 59.316 58.000 0.008 0.000 1.293 134 F CB 0.176 39.179 39.000 0.005 0.000 1.013 134 F HN 0.531 nan 8.300 nan 0.000 0.486 135 E N -0.534 119.637 120.200 -0.048 0.000 2.072 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 135 E C 2.319 178.826 176.600 -0.154 0.000 0.985 135 E CA 1.461 57.780 56.400 -0.134 0.000 0.801 135 E CB -0.442 29.259 29.700 0.001 0.000 0.750 135 E HN 0.454 nan 8.360 nan 0.000 0.452 136 C N 0.498 119.748 119.300 -0.082 0.000 2.453 136 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 136 C C 2.884 177.813 174.990 -0.101 0.000 1.262 136 C CA 0.989 59.969 59.018 -0.064 0.000 1.718 136 C CB -0.925 26.808 27.740 -0.011 0.000 2.031 136 C HN 0.496 nan 8.230 nan 0.000 0.480 137 T N 0.896 115.376 114.554 -0.124 0.000 2.684 137 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 137 T C 1.808 176.388 174.700 -0.200 0.000 1.036 137 T CA 2.297 64.318 62.100 -0.132 0.000 1.148 137 T CB -0.618 68.186 68.868 -0.107 0.000 0.863 137 T HN 0.594 nan 8.240 nan 0.000 0.436 138 T N 2.051 116.391 114.554 -0.357 0.000 2.684 138 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 138 T C 2.398 176.980 174.700 -0.196 0.000 1.036 138 T CA 1.322 63.210 62.100 -0.353 0.000 1.148 138 T CB -0.672 67.870 68.868 -0.544 0.000 0.863 138 T HN 0.450 nan 8.240 nan 0.000 0.436 139 A N 1.105 123.827 122.820 -0.164 0.000 1.908 139 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 139 A C 2.339 179.871 177.584 -0.086 0.000 1.181 139 A CA 1.353 53.328 52.037 -0.103 0.000 0.627 139 A CB -0.917 18.035 19.000 -0.080 0.000 0.818 139 A HN 0.483 nan 8.150 nan 0.000 0.445 140 L N -0.681 120.491 121.223 -0.086 0.000 2.046 140 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 140 L C 2.553 179.377 176.870 -0.076 0.000 1.077 140 L CA 1.075 55.873 54.840 -0.070 0.000 0.747 140 L CB -0.501 41.523 42.059 -0.059 0.000 0.896 140 L HN 0.263 nan 8.230 nan 0.000 0.432 141 V N -0.120 119.742 119.914 -0.086 0.000 2.295 141 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 141 V C 2.359 178.408 176.094 -0.075 0.000 1.049 141 V CA 1.857 64.109 62.300 -0.079 0.000 1.024 141 V CB -0.502 31.272 31.823 -0.082 0.000 0.648 141 V HN 0.473 nan 8.190 nan 0.000 0.447 142 E N 0.496 120.651 120.200 -0.076 0.000 2.077 142 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 142 E C 2.347 178.913 176.600 -0.058 0.000 0.989 142 E CA 1.320 57.683 56.400 -0.062 0.000 0.800 142 E CB -0.391 29.273 29.700 -0.060 0.000 0.746 142 E HN 0.591 nan 8.360 nan 0.000 0.452 143 A N 1.729 124.512 122.820 -0.061 0.000 1.908 143 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 143 A C 2.437 179.979 177.584 -0.070 0.000 1.181 143 A CA 1.873 53.876 52.037 -0.057 0.000 0.627 143 A CB -0.723 18.244 19.000 -0.055 0.000 0.818 143 A HN 0.300 nan 8.150 nan 0.000 0.445 144 A N -0.400 122.368 122.820 -0.087 0.000 1.902 144 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 144 A C 2.146 179.670 177.584 -0.100 0.000 1.181 144 A CA 1.987 53.953 52.037 -0.119 0.000 0.623 144 A CB -0.442 18.484 19.000 -0.123 0.000 0.818 144 A HN 0.557 nan 8.150 nan 0.000 0.443 145 K N 0.436 120.792 120.400 -0.074 0.000 2.148 145 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 145 K C 2.194 178.770 176.600 -0.041 0.000 1.050 145 K CA 1.558 57.812 56.287 -0.056 0.000 0.942 145 K CB -0.180 32.291 32.500 -0.048 0.000 0.724 145 K HN 0.609 nan 8.250 nan 0.000 0.446 146 S N 1.077 116.754 115.700 -0.040 0.000 2.419 146 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 146 S C 1.782 176.374 174.600 -0.014 0.000 1.016 146 S CA 1.222 59.407 58.200 -0.025 0.000 0.974 146 S CB -0.637 62.548 63.200 -0.025 0.000 0.786 146 S HN 0.548 nan 8.310 nan 0.000 0.492 147 I N -3.035 117.524 120.570 -0.017 0.000 3.976 147 I HA 0.576 4.746 4.170 -0.000 0.000 0.337 147 I C 1.143 177.280 176.117 0.033 0.000 1.359 147 I CA -0.074 61.237 61.300 0.017 0.000 1.098 147 I CB -0.390 37.636 38.000 0.044 0.000 1.027 147 I HN 0.302 nan 8.210 nan 0.000 0.394 148 G N 2.164 110.961 108.800 -0.004 0.000 2.273 148 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 148 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 148 G C 0.308 175.210 174.900 0.004 0.000 1.047 148 G CA 0.166 45.266 45.100 -0.000 0.000 0.869 148 G HN 0.926 nan 8.290 nan 0.000 0.502 149 A N -0.096 122.682 122.820 -0.071 0.000 2.354 149 A HA 0.729 5.049 4.320 -0.000 0.000 0.269 149 A C 0.891 178.417 177.584 -0.096 0.000 1.109 149 A CA 0.583 52.546 52.037 -0.123 0.000 0.800 149 A CB 0.509 19.228 19.000 -0.468 0.000 1.045 149 A HN 0.834 nan 8.150 nan 0.000 0.489 150 T N 3.115 117.638 114.554 -0.052 0.000 2.751 150 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 150 T C 0.189 174.776 174.700 -0.189 0.000 0.919 150 T CA 0.673 62.713 62.100 -0.100 0.000 1.136 150 T CB -0.286 68.561 68.868 -0.034 0.000 0.875 150 T HN 0.646 nan 8.240 nan 0.000 0.532 151 T N 4.356 118.744 114.554 -0.277 0.000 2.887 151 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 151 T C -0.623 173.810 174.700 -0.445 0.000 1.021 151 T CA -0.810 61.124 62.100 -0.277 0.000 1.000 151 T CB 1.084 69.859 68.868 -0.155 0.000 1.034 151 T HN 0.520 nan 8.240 nan 0.000 0.467 152 H N 0.733 119.806 119.070 0.005 0.000 2.589 152 H HA 0.561 5.117 4.556 -0.000 0.000 0.351 152 H C -1.053 174.280 175.328 0.010 0.000 1.074 152 H CA -0.498 55.566 56.048 0.028 0.000 1.203 152 H CB 1.880 31.667 29.762 0.042 0.000 1.558 152 H HN 0.272 nan 8.280 nan 0.000 0.522 153 V N 2.364 122.352 119.914 0.124 0.000 2.448 153 V HA 0.734 4.854 4.120 -0.000 0.000 0.295 153 V C 0.530 176.664 176.094 0.067 0.000 1.025 153 V CA -0.243 62.096 62.300 0.065 0.000 0.859 153 V CB 1.409 33.253 31.823 0.034 0.000 0.988 153 V HN 1.066 nan 8.190 nan 0.000 0.431 154 G N 3.108 111.933 108.800 0.042 0.000 2.364 154 G HA2 0.433 4.393 3.960 -0.000 0.000 0.286 154 G HA3 0.433 4.393 3.960 -0.000 0.000 0.286 154 G C -1.364 173.537 174.900 0.001 0.000 1.241 154 G CA -0.444 44.673 45.100 0.028 0.000 0.887 154 G HN 0.489 nan 8.290 nan 0.000 0.484 155 V N 0.683 120.587 119.914 -0.016 0.000 2.649 155 V HA 0.627 4.747 4.120 -0.000 0.000 0.292 155 V C 0.296 176.338 176.094 -0.087 0.000 1.055 155 V CA 0.030 62.301 62.300 -0.049 0.000 1.023 155 V CB 1.313 33.104 31.823 -0.054 0.000 0.992 155 V HN 0.764 nan 8.190 nan 0.000 0.480 156 T N 3.219 117.708 114.554 -0.108 0.000 2.861 156 T HA 0.637 4.987 4.350 -0.000 0.000 0.287 156 T C -0.173 174.406 174.700 -0.202 0.000 1.003 156 T CA -0.299 61.718 62.100 -0.137 0.000 0.977 156 T CB 1.657 70.478 68.868 -0.079 0.000 0.996 156 T HN 0.914 nan 8.240 nan 0.000 0.448 157 A N 2.294 124.946 122.820 -0.280 0.000 2.279 157 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 157 A C 0.408 177.951 177.584 -0.070 0.000 1.300 157 A CA -0.434 51.403 52.037 -0.333 0.000 0.925 157 A CB 0.252 18.890 19.000 -0.602 0.000 1.152 157 A HN 0.627 nan 8.150 nan 0.000 0.544 158 S N 2.371 118.033 115.700 -0.063 0.000 2.423 158 S HA 0.476 4.946 4.470 -0.000 0.000 0.317 158 S C 0.062 174.673 174.600 0.018 0.000 1.065 158 S CA -0.310 57.888 58.200 -0.004 0.000 1.111 158 S CB 0.258 63.448 63.200 -0.017 0.000 0.968 158 S HN 0.876 nan 8.310 nan 0.000 0.474 159 S N 3.296 119.006 115.700 0.018 0.000 2.525 159 S HA 0.327 4.797 4.470 -0.000 0.000 0.290 159 S C 0.485 175.067 174.600 -0.031 0.000 1.152 159 S CA -0.637 57.553 58.200 -0.018 0.000 1.072 159 S CB 1.074 64.199 63.200 -0.126 0.000 1.027 159 S HN 0.729 nan 8.310 nan 0.000 0.500 160 D N 2.313 122.702 120.400 -0.018 0.000 2.378 160 D HA 0.147 4.787 4.640 -0.000 0.000 0.227 160 D C 0.101 176.386 176.300 -0.025 0.000 1.012 160 D CA 0.907 54.901 54.000 -0.010 0.000 0.905 160 D CB 0.273 41.080 40.800 0.011 0.000 0.895 160 D HN 0.416 nan 8.370 nan 0.000 0.532 161 T N -1.162 113.346 114.554 -0.077 0.000 2.900 161 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 161 T C 0.139 174.771 174.700 -0.112 0.000 1.044 161 T CA -0.687 61.370 62.100 -0.070 0.000 0.995 161 T CB 1.383 70.173 68.868 -0.130 0.000 1.072 161 T HN -0.161 nan 8.240 nan 0.000 0.473 162 F N 1.523 121.346 119.950 -0.212 0.000 2.387 162 F HA 0.205 4.732 4.527 0.000 0.000 0.294 162 F C 0.820 176.281 175.800 -0.564 0.000 1.093 162 F CA 0.954 58.714 58.000 -0.401 0.000 1.420 162 F CB 0.134 38.842 39.000 -0.487 0.000 1.086 162 F HN 0.682 nan 8.300 nan 0.000 0.531 163 Y N 0.772 121.026 120.300 -0.078 0.000 2.344 163 Y HA 0.152 4.702 4.550 -0.000 0.000 0.261 163 Y C -0.407 175.314 175.900 -0.299 0.000 1.080 163 Y CA 0.489 58.490 58.100 -0.165 0.000 1.151 163 Y CB -2.006 36.444 38.460 -0.017 0.000 1.059 163 Y HN -0.219 nan 8.280 nan 0.000 0.490 164 P HA -0.128 nan 4.420 nan 0.000 0.215 164 P C 1.529 178.537 177.300 -0.485 0.000 1.153 164 P CA 2.283 65.233 63.100 -0.250 0.000 0.853 164 P CB -0.241 31.367 31.700 -0.152 0.000 0.788 165 G N -0.151 108.253 108.800 -0.660 0.000 2.498 165 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 165 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 165 G C 1.391 175.892 174.900 -0.665 0.000 1.119 165 G CA 0.322 44.802 45.100 -1.033 0.000 0.766 165 G HN 0.391 nan 8.290 nan 0.000 0.552 166 Q N -0.565 118.815 119.800 -0.701 0.000 2.189 166 Q HA 0.197 4.537 4.340 -0.000 0.000 0.221 166 Q C -0.032 175.641 176.000 -0.545 0.000 0.848 166 Q CA -0.288 54.854 55.803 -1.102 0.000 1.007 166 Q CB 0.448 28.445 28.738 -1.236 0.000 1.116 166 Q HN 0.615 nan 8.270 nan 0.000 0.481 167 E N 1.740 121.748 120.200 -0.320 0.000 2.199 167 E HA -0.249 4.101 4.350 -0.000 0.000 0.208 167 E C -0.948 175.500 176.600 -0.253 0.000 1.310 167 E CA 0.185 56.452 56.400 -0.222 0.000 0.709 167 E CB -0.276 29.440 29.700 0.027 0.000 1.127 167 E HN 0.302 nan 8.360 nan 0.000 0.354 168 R N 0.313 120.641 120.500 -0.287 0.000 2.368 168 R HA 0.225 4.565 4.340 -0.000 0.000 0.302 168 R C 0.148 176.325 176.300 -0.205 0.000 1.002 168 R CA -0.278 55.748 56.100 -0.123 0.000 0.929 168 R CB 0.568 30.856 30.300 -0.019 0.000 1.073 168 R HN 0.243 nan 8.270 nan 0.000 0.464 169 Y N -0.013 120.323 120.300 0.059 0.000 2.442 169 Y HA -0.010 4.540 4.550 -0.000 0.000 0.250 169 Y C 0.746 176.674 175.900 0.047 0.000 1.113 169 Y CA -0.243 57.885 58.100 0.046 0.000 1.273 169 Y CB 0.537 39.014 38.460 0.028 0.000 1.138 169 Y HN 0.545 nan 8.280 nan 0.000 0.522 170 D N 1.521 122.039 120.400 0.196 0.000 2.767 170 D HA 0.018 4.658 4.640 -0.000 0.000 0.231 170 D C 0.316 176.680 176.300 0.107 0.000 1.105 170 D CA 0.323 54.410 54.000 0.145 0.000 1.024 170 D CB -0.444 40.446 40.800 0.150 0.000 1.123 170 D HN 0.262 nan 8.370 nan 0.000 0.470 171 T N -3.642 110.944 114.554 0.053 0.000 2.773 171 T HA 0.232 4.582 4.350 -0.000 0.000 0.278 171 T C 0.880 175.581 174.700 0.002 0.000 1.011 171 T CA -0.958 61.120 62.100 -0.035 0.000 1.014 171 T CB 1.006 69.819 68.868 -0.091 0.000 1.293 171 T HN 0.105 nan 8.240 nan 0.000 0.554 172 Y N 1.259 121.489 120.300 -0.116 0.000 2.145 172 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 172 Y C 2.765 178.643 175.900 -0.037 0.000 1.145 172 Y CA 2.575 60.631 58.100 -0.073 0.000 1.148 172 Y CB -0.346 38.060 38.460 -0.089 0.000 0.981 172 Y HN 0.720 nan 8.280 nan 0.000 0.507 173 S N -0.817 114.759 115.700 -0.206 0.000 2.446 173 S HA 0.124 4.594 4.470 -0.000 0.000 0.225 173 S C 1.853 176.375 174.600 -0.130 0.000 1.016 173 S CA 0.596 58.642 58.200 -0.257 0.000 0.943 173 S CB -0.585 62.579 63.200 -0.060 0.000 0.786 173 S HN 0.997 nan 8.310 nan 0.000 0.508 174 G N 2.157 110.929 108.800 -0.047 0.000 2.166 174 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 174 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 174 G C 0.033 175.014 174.900 0.135 0.000 0.986 174 G CA 0.578 45.707 45.100 0.048 0.000 0.683 174 G HN 1.031 nan 8.290 nan 0.000 0.527 175 R N -1.559 118.984 120.500 0.071 0.000 2.854 175 R HA 0.822 5.162 4.340 -0.000 0.000 0.271 175 R C -1.218 175.089 176.300 0.012 0.000 0.996 175 R CA -0.997 55.167 56.100 0.108 0.000 0.961 175 R CB 2.169 32.510 30.300 0.069 0.000 1.182 175 R HN 0.267 nan 8.270 nan 0.000 0.479 176 V N 2.436 122.372 119.914 0.036 0.000 2.577 176 V HA 0.221 4.341 4.120 -0.000 0.000 0.303 176 V C -0.003 176.150 176.094 0.098 0.000 1.042 176 V CA -1.038 61.243 62.300 -0.031 0.000 0.872 176 V CB 1.714 33.408 31.823 -0.216 0.000 0.998 176 V HN 0.694 nan 8.190 nan 0.000 0.423 177 V N 5.979 125.974 119.914 0.134 0.000 2.928 177 V HA -0.003 4.117 4.120 -0.000 0.000 0.307 177 V C 1.864 178.065 176.094 0.178 0.000 1.105 177 V CA 0.927 63.328 62.300 0.167 0.000 1.223 177 V CB 0.793 32.745 31.823 0.216 0.000 0.930 177 V HN 0.976 nan 8.190 nan 0.000 0.499 178 R N 3.246 123.820 120.500 0.125 0.000 2.134 178 R HA -0.278 4.062 4.340 -0.000 0.000 0.248 178 R C 2.054 178.383 176.300 0.048 0.000 1.143 178 R CA 2.766 58.916 56.100 0.083 0.000 0.957 178 R CB -0.596 29.740 30.300 0.060 0.000 0.867 178 R HN 1.014 nan 8.270 nan 0.000 0.441 179 H N -1.179 117.863 119.070 -0.047 0.000 2.426 179 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 179 H C 0.981 176.079 175.328 -0.383 0.000 1.107 179 H CA 2.304 58.213 56.048 -0.232 0.000 1.298 179 H CB -0.086 29.481 29.762 -0.324 0.000 1.377 179 H HN 0.288 nan 8.280 nan 0.000 0.519 180 F N -0.008 119.953 119.950 0.018 0.000 2.695 180 F HA 0.233 4.760 4.527 0.000 0.000 0.303 180 F C 0.644 176.423 175.800 -0.036 0.000 1.091 180 F CA -0.313 57.672 58.000 -0.024 0.000 1.300 180 F CB 0.350 39.383 39.000 0.055 0.000 1.071 180 F HN -0.161 nan 8.300 nan 0.000 0.578 181 K N 0.577 121.038 120.400 0.102 0.000 2.416 181 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 181 K C 1.193 177.813 176.600 0.034 0.000 1.037 181 K CA 0.706 57.063 56.287 0.117 0.000 0.995 181 K CB 0.318 32.878 32.500 0.101 0.000 0.938 181 K HN 0.316 nan 8.250 nan 0.000 0.475 182 G N 1.940 110.784 108.800 0.072 0.000 2.168 182 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 182 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 182 G C 0.927 175.757 174.900 -0.116 0.000 0.997 182 G CA 0.848 45.943 45.100 -0.009 0.000 0.708 182 G HN 0.697 nan 8.290 nan 0.000 0.520 183 S N -0.956 114.679 115.700 -0.109 0.000 2.387 183 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 183 S C 2.242 176.592 174.600 -0.416 0.000 1.026 183 S CA 1.528 59.518 58.200 -0.351 0.000 0.972 183 S CB -0.235 62.928 63.200 -0.062 0.000 0.814 183 S HN 0.638 nan 8.310 nan 0.000 0.477 184 M N 1.660 121.278 119.600 0.029 0.000 2.117 184 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 184 M C 2.392 178.716 176.300 0.040 0.000 1.065 184 M CA 2.094 57.514 55.300 0.199 0.000 1.114 184 M CB -0.273 32.511 32.600 0.306 0.000 1.361 184 M HN 0.536 nan 8.290 nan 0.000 0.408 185 E N -0.094 120.096 120.200 -0.016 0.000 2.110 185 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 185 E C 1.754 178.306 176.600 -0.080 0.000 0.988 185 E CA 1.718 58.100 56.400 -0.030 0.000 0.804 185 E CB -0.033 29.648 29.700 -0.031 0.000 0.745 185 E HN 0.584 nan 8.360 nan 0.000 0.458 186 E N 0.076 120.147 120.200 -0.216 0.000 2.047 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 186 E C 1.665 178.189 176.600 -0.126 0.000 0.987 186 E CA 1.882 58.115 56.400 -0.279 0.000 0.799 186 E CB -0.451 28.910 29.700 -0.566 0.000 0.752 186 E HN 0.443 nan 8.360 nan 0.000 0.449 187 W N 0.850 122.139 121.300 -0.018 0.000 2.338 187 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 187 W C 2.542 179.019 176.519 -0.070 0.000 1.212 187 W CA 0.711 58.021 57.345 -0.057 0.000 1.264 187 W CB -0.236 29.152 29.460 -0.121 0.000 1.142 187 W HN 0.178 nan 8.180 nan 0.000 0.512 188 Q N 0.383 120.269 119.800 0.143 0.000 2.061 188 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 188 Q C 2.490 178.523 176.000 0.055 0.000 0.984 188 Q CA 1.734 57.576 55.803 0.065 0.000 0.846 188 Q CB -0.722 28.038 28.738 0.035 0.000 0.902 188 Q HN 0.337 nan 8.270 nan 0.000 0.421 189 A N 0.734 123.578 122.820 0.040 0.000 2.019 189 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 189 A C 1.895 179.507 177.584 0.046 0.000 1.164 189 A CA 1.214 53.268 52.037 0.028 0.000 0.644 189 A CB -0.386 18.615 19.000 0.002 0.000 0.805 189 A HN 0.306 nan 8.150 nan 0.000 0.449 190 M N -1.265 118.385 119.600 0.083 0.000 2.618 190 M HA 0.168 4.648 4.480 -0.000 0.000 0.240 190 M C 1.322 177.669 176.300 0.078 0.000 1.123 190 M CA 0.752 56.111 55.300 0.097 0.000 1.060 190 M CB 0.203 32.908 32.600 0.176 0.000 1.535 190 M HN 0.609 nan 8.290 nan 0.000 0.507 191 G N 0.568 109.408 108.800 0.066 0.000 2.159 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 191 G C 0.095 175.014 174.900 0.031 0.000 0.977 191 G CA -0.179 44.952 45.100 0.052 0.000 0.652 191 G HN 0.312 nan 8.290 nan 0.000 0.531 192 V N 1.833 121.761 119.914 0.024 0.000 2.599 192 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 192 V C 1.886 177.929 176.094 -0.086 0.000 1.034 192 V CA 1.202 63.472 62.300 -0.051 0.000 1.115 192 V CB 1.143 32.907 31.823 -0.098 0.000 0.934 192 V HN 0.411 nan 8.190 nan 0.000 0.485 193 M N 3.223 122.761 119.600 -0.103 0.000 2.248 193 M HA 0.096 4.576 4.480 -0.000 0.000 0.265 193 M C 0.694 176.895 176.300 -0.165 0.000 1.079 193 M CA 1.092 56.316 55.300 -0.126 0.000 1.150 193 M CB -0.071 32.476 32.600 -0.087 0.000 1.366 193 M HN 0.942 nan 8.290 nan 0.000 0.433 194 N N -1.479 117.110 118.700 -0.186 0.000 3.106 194 N HA 0.222 4.962 4.740 -0.000 0.000 0.253 194 N C -1.899 173.474 175.510 -0.229 0.000 1.506 194 N CA -0.694 52.247 53.050 -0.180 0.000 0.876 194 N CB 1.292 39.730 38.487 -0.081 0.000 1.452 194 N HN 0.050 nan 8.380 nan 0.000 0.542 195 Y N -0.652 119.595 120.300 -0.087 0.000 2.393 195 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 195 Y C 0.259 176.103 175.900 -0.093 0.000 0.988 195 Y CA -0.504 57.530 58.100 -0.110 0.000 1.078 195 Y CB 1.945 40.323 38.460 -0.136 0.000 1.203 195 Y HN 0.803 nan 8.280 nan 0.000 0.453 196 E N 1.086 121.347 120.200 0.102 0.000 2.435 196 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 196 E C -1.262 175.356 176.600 0.030 0.000 1.031 196 E CA -0.884 55.544 56.400 0.048 0.000 0.872 196 E CB 1.454 31.170 29.700 0.027 0.000 1.588 196 E HN 0.577 nan 8.360 nan 0.000 0.460 197 M N -0.197 119.418 119.600 0.025 0.000 2.410 197 M HA 0.330 4.810 4.480 -0.000 0.000 0.376 197 M C -0.335 175.969 176.300 0.006 0.000 1.051 197 M CA 0.130 55.438 55.300 0.014 0.000 0.949 197 M CB 0.828 33.443 32.600 0.025 0.000 1.577 197 M HN 0.522 nan 8.290 nan 0.000 0.560 198 E N -0.749 119.452 120.200 0.002 0.000 2.576 198 E HA 0.066 4.416 4.350 -0.000 0.000 0.214 198 E C 1.786 178.375 176.600 -0.018 0.000 0.859 198 E CA 0.621 57.017 56.400 -0.007 0.000 1.399 198 E CB 0.356 30.055 29.700 -0.003 0.000 1.374 198 E HN 0.310 nan 8.360 nan 0.000 0.718 199 S N 1.101 116.793 115.700 -0.013 0.000 2.370 199 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 199 S C 2.239 176.825 174.600 -0.023 0.000 1.033 199 S CA 1.157 59.345 58.200 -0.019 0.000 1.011 199 S CB -0.432 62.759 63.200 -0.015 0.000 0.852 199 S HN 0.243 nan 8.310 nan 0.000 0.457 200 A N 1.860 124.670 122.820 -0.017 0.000 1.865 200 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 200 A C 2.496 180.071 177.584 -0.014 0.000 1.191 200 A CA 2.334 54.367 52.037 -0.006 0.000 0.623 200 A CB -1.788 17.215 19.000 0.005 0.000 0.826 200 A HN 0.584 nan 8.150 nan 0.000 0.444 201 T N -0.072 114.464 114.554 -0.030 0.000 2.708 201 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 201 T C 1.872 176.478 174.700 -0.156 0.000 1.037 201 T CA 1.489 63.550 62.100 -0.065 0.000 1.146 201 T CB -0.431 68.407 68.868 -0.050 0.000 0.865 201 T HN 0.335 nan 8.240 nan 0.000 0.435 202 L N 1.201 122.344 121.223 -0.133 0.000 1.970 202 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 202 L C 2.209 178.979 176.870 -0.167 0.000 1.071 202 L CA 1.738 56.472 54.840 -0.178 0.000 0.751 202 L CB -0.804 41.190 42.059 -0.108 0.000 0.889 202 L HN 0.250 nan 8.230 nan 0.000 0.432 203 L N -1.305 119.869 121.223 -0.081 0.000 2.046 203 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 203 L C 2.361 179.222 176.870 -0.015 0.000 1.077 203 L CA 1.729 56.550 54.840 -0.031 0.000 0.747 203 L CB -1.279 40.785 42.059 0.008 0.000 0.896 203 L HN 0.328 nan 8.230 nan 0.000 0.432 204 T N 0.769 115.309 114.554 -0.022 0.000 2.674 204 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 204 T C 1.877 176.478 174.700 -0.165 0.000 1.039 204 T CA 1.975 64.080 62.100 0.009 0.000 1.150 204 T CB -0.305 68.587 68.868 0.039 0.000 0.864 204 T HN 0.446 nan 8.240 nan 0.000 0.427 205 M N 0.365 119.734 119.600 -0.385 0.000 2.213 205 M HA -0.052 4.428 4.480 -0.000 0.000 0.263 205 M C 2.273 178.319 176.300 -0.424 0.000 1.062 205 M CA 1.577 56.438 55.300 -0.731 0.000 1.105 205 M CB -1.165 30.514 32.600 -1.535 0.000 1.385 205 M HN 0.199 nan 8.290 nan 0.000 0.417 206 C N 1.229 120.354 119.300 -0.292 0.000 2.500 206 C HA 0.169 4.629 4.460 -0.000 0.000 0.279 206 C C 3.304 178.270 174.990 -0.040 0.000 1.288 206 C CA 0.968 59.888 59.018 -0.163 0.000 1.710 206 C CB -1.108 26.558 27.740 -0.124 0.000 2.052 206 C HN 0.769 nan 8.230 nan 0.000 0.488 207 A N 1.055 123.888 122.820 0.023 0.000 2.019 207 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 207 A C 2.126 179.807 177.584 0.162 0.000 1.164 207 A CA 2.182 54.309 52.037 0.150 0.000 0.644 207 A CB -0.602 18.574 19.000 0.292 0.000 0.805 207 A HN 0.718 nan 8.150 nan 0.000 0.449 208 S N -1.756 113.917 115.700 -0.044 0.000 2.575 208 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 208 S C 0.886 175.443 174.600 -0.071 0.000 0.966 208 S CA 0.222 58.308 58.200 -0.190 0.000 0.911 208 S CB 0.073 62.906 63.200 -0.611 0.000 0.780 208 S HN 0.649 nan 8.310 nan 0.000 0.514 209 Q N 0.374 120.156 119.800 -0.030 0.000 2.086 209 Q HA 0.361 4.701 4.340 -0.000 0.000 0.220 209 Q C 0.673 176.690 176.000 0.027 0.000 0.792 209 Q CA 0.013 55.816 55.803 0.000 0.000 1.062 209 Q CB 1.001 29.732 28.738 -0.012 0.000 1.198 209 Q HN 0.612 nan 8.270 nan 0.000 0.466 210 G N 1.450 110.277 108.800 0.044 0.000 2.160 210 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 210 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 210 G C -0.091 174.851 174.900 0.070 0.000 1.008 210 G CA 0.234 45.369 45.100 0.059 0.000 0.724 210 G HN 0.278 nan 8.290 nan 0.000 0.514 211 L N -0.379 120.887 121.223 0.072 0.000 2.325 211 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 211 L C 0.923 177.867 176.870 0.123 0.000 1.023 211 L CA -1.128 53.785 54.840 0.122 0.000 0.811 211 L CB 1.413 43.553 42.059 0.135 0.000 1.249 211 L HN 0.053 nan 8.230 nan 0.000 0.431 212 R N 1.912 122.504 120.500 0.152 0.000 2.349 212 R HA 0.757 5.097 4.340 -0.000 0.000 0.299 212 R C -0.655 175.745 176.300 0.167 0.000 1.027 212 R CA -0.466 55.709 56.100 0.126 0.000 0.958 212 R CB 1.551 31.904 30.300 0.089 0.000 1.047 212 R HN 0.714 nan 8.270 nan 0.000 0.468 213 A N 1.419 124.308 122.820 0.115 0.000 2.449 213 A HA 0.772 5.092 4.320 -0.000 0.000 0.302 213 A C -0.706 176.917 177.584 0.065 0.000 1.048 213 A CA -0.654 51.451 52.037 0.113 0.000 0.708 213 A CB 2.153 21.192 19.000 0.065 0.000 1.274 213 A HN 0.761 nan 8.150 nan 0.000 0.410 214 G N -0.183 108.652 108.800 0.059 0.000 2.533 214 G HA2 0.689 4.649 3.960 -0.000 0.000 0.304 214 G HA3 0.689 4.649 3.960 -0.000 0.000 0.304 214 G C -1.128 173.787 174.900 0.024 0.000 1.263 214 G CA -0.581 44.534 45.100 0.026 0.000 0.964 214 G HN 1.115 nan 8.290 nan 0.000 0.479 215 M N 1.752 121.357 119.600 0.008 0.000 2.224 215 M HA 0.675 5.155 4.480 -0.000 0.000 0.281 215 M C -1.876 174.423 176.300 -0.002 0.000 1.025 215 M CA -0.845 54.459 55.300 0.007 0.000 0.954 215 M CB 1.859 34.461 32.600 0.004 0.000 1.639 215 M HN 0.716 nan 8.290 nan 0.000 0.461 216 V N 4.146 124.059 119.914 -0.001 0.000 2.841 216 V HA 1.048 5.168 4.120 -0.000 0.000 0.310 216 V C -1.712 174.381 176.094 -0.001 0.000 1.090 216 V CA 0.198 62.493 62.300 -0.008 0.000 0.930 216 V CB 1.961 33.773 31.823 -0.019 0.000 1.014 216 V HN 1.245 nan 8.190 nan 0.000 0.425 217 A N 3.764 126.584 122.820 0.000 0.000 2.549 217 A HA 0.912 5.232 4.320 -0.000 0.000 0.297 217 A C -0.269 177.323 177.584 0.012 0.000 1.061 217 A CA -0.141 51.900 52.037 0.008 0.000 0.690 217 A CB 1.851 20.858 19.000 0.012 0.000 1.287 217 A HN 1.629 nan 8.150 nan 0.000 0.402 218 G N 0.028 108.840 108.800 0.020 0.000 2.348 218 G HA2 0.528 4.488 3.960 -0.000 0.000 0.312 218 G HA3 0.528 4.488 3.960 -0.000 0.000 0.312 218 G C -0.459 174.461 174.900 0.033 0.000 1.126 218 G CA -0.377 44.742 45.100 0.031 0.000 0.865 218 G HN 0.957 nan 8.290 nan 0.000 0.474 219 V N 3.469 123.405 119.914 0.037 0.000 2.439 219 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 219 V C 1.308 177.422 176.094 0.033 0.000 1.040 219 V CA 0.094 62.412 62.300 0.030 0.000 1.002 219 V CB 0.657 32.495 31.823 0.025 0.000 1.000 219 V HN 0.760 nan 8.190 nan 0.000 0.477 220 I N 3.234 123.824 120.570 0.033 0.000 4.082 220 I HA 0.597 4.767 4.170 -0.000 0.000 0.337 220 I C 0.105 176.242 176.117 0.034 0.000 1.352 220 I CA 0.133 61.454 61.300 0.034 0.000 1.097 220 I CB 1.034 39.057 38.000 0.038 0.000 1.048 220 I HN 0.426 nan 8.210 nan 0.000 0.393 221 V N 1.111 121.043 119.914 0.029 0.000 3.177 221 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 221 V C -2.044 174.058 176.094 0.013 0.000 1.465 221 V CA -0.593 61.723 62.300 0.026 0.000 1.020 221 V CB 2.309 34.154 31.823 0.036 0.000 1.152 221 V HN 0.379 nan 8.190 nan 0.000 0.448 222 N N 4.558 123.263 118.700 0.008 0.000 2.491 222 N HA 0.411 5.151 4.740 -0.000 0.000 0.274 222 N C 0.719 176.233 175.510 0.007 0.000 1.023 222 N CA -0.617 52.429 53.050 -0.006 0.000 0.902 222 N CB 1.788 40.263 38.487 -0.020 0.000 1.267 222 N HN 0.651 nan 8.380 nan 0.000 0.503 223 R N 0.807 121.317 120.500 0.017 0.000 2.200 223 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 223 R C 1.355 177.674 176.300 0.031 0.000 1.127 223 R CA 1.476 57.597 56.100 0.036 0.000 0.989 223 R CB -0.768 29.576 30.300 0.073 0.000 0.869 223 R HN 0.691 nan 8.270 nan 0.000 0.459 224 T N -1.919 112.643 114.554 0.013 0.000 3.060 224 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 224 T C 0.706 175.412 174.700 0.009 0.000 1.079 224 T CA -0.268 61.839 62.100 0.011 0.000 1.013 224 T CB 0.159 69.026 68.868 -0.002 0.000 0.975 224 T HN 0.352 nan 8.240 nan 0.000 0.518 225 Q N 1.111 120.916 119.800 0.008 0.000 2.337 225 Q HA 0.376 4.716 4.340 -0.000 0.000 0.264 225 Q C -0.891 175.118 176.000 0.015 0.000 1.007 225 Q CA -1.020 54.789 55.803 0.009 0.000 0.727 225 Q CB 1.448 30.189 28.738 0.004 0.000 1.256 225 Q HN 0.104 nan 8.270 nan 0.000 0.467 226 Q N 3.480 123.290 119.800 0.018 0.000 2.311 226 Q HA 0.038 4.378 4.340 -0.000 0.000 0.272 226 Q C -1.137 174.874 176.000 0.019 0.000 1.012 226 Q CA 0.965 56.781 55.803 0.021 0.000 0.891 226 Q CB 0.601 29.352 28.738 0.021 0.000 1.201 226 Q HN 0.909 nan 8.270 nan 0.000 0.391 227 E N 3.168 123.380 120.200 0.021 0.000 2.537 227 E HA 0.210 4.560 4.350 -0.000 0.000 0.301 227 E C -1.052 175.561 176.600 0.021 0.000 0.990 227 E CA -0.794 55.618 56.400 0.019 0.000 0.828 227 E CB 0.138 29.848 29.700 0.017 0.000 1.243 227 E HN 0.343 nan 8.360 nan 0.000 0.414 228 I N 3.134 123.716 120.570 0.020 0.000 2.742 228 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 228 I C -1.904 174.225 176.117 0.020 0.000 1.186 228 I CA -1.048 60.264 61.300 0.020 0.000 1.417 228 I CB -0.618 37.393 38.000 0.017 0.000 1.377 228 I HN 0.448 nan 8.210 nan 0.000 0.556 229 P HA 0.019 nan 4.420 nan 0.000 0.264 229 P C -0.420 176.890 177.300 0.016 0.000 1.183 229 P CA -0.041 63.072 63.100 0.022 0.000 0.763 229 P CB 0.344 32.060 31.700 0.027 0.000 0.807 230 N N 1.941 120.650 118.700 0.014 0.000 2.511 230 N HA 0.242 4.982 4.740 -0.000 0.000 0.249 230 N C 0.871 176.385 175.510 0.007 0.000 0.971 230 N CA -0.264 52.791 53.050 0.009 0.000 0.938 230 N CB 1.264 39.756 38.487 0.007 0.000 1.131 230 N HN 0.290 nan 8.380 nan 0.000 0.505 231 A N 3.348 126.171 122.820 0.005 0.000 1.917 231 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 231 A C 1.841 179.423 177.584 -0.002 0.000 1.182 231 A CA 1.230 53.268 52.037 0.002 0.000 0.633 231 A CB -0.343 18.656 19.000 -0.000 0.000 0.819 231 A HN 0.750 nan 8.150 nan 0.000 0.448 232 E N -0.413 119.785 120.200 -0.004 0.000 2.051 232 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 232 E C 2.110 178.704 176.600 -0.010 0.000 0.991 232 E CA 1.822 58.216 56.400 -0.009 0.000 0.799 232 E CB -0.396 29.298 29.700 -0.010 0.000 0.748 232 E HN 0.573 nan 8.360 nan 0.000 0.449 233 T N 1.146 115.696 114.554 -0.005 0.000 2.746 233 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 233 T C 2.044 176.746 174.700 0.002 0.000 1.039 233 T CA 1.596 63.694 62.100 -0.003 0.000 1.142 233 T CB -0.161 68.710 68.868 0.004 0.000 0.866 233 T HN 0.187 nan 8.240 nan 0.000 0.444 234 M N 1.071 120.674 119.600 0.005 0.000 2.086 234 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 234 M C 2.999 179.301 176.300 0.004 0.000 1.067 234 M CA 2.124 57.430 55.300 0.009 0.000 1.116 234 M CB -0.507 32.098 32.600 0.009 0.000 1.348 234 M HN 0.325 nan 8.290 nan 0.000 0.407 235 K N 0.024 120.421 120.400 -0.004 0.000 2.063 235 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 235 K C 1.658 178.251 176.600 -0.012 0.000 1.048 235 K CA 2.083 58.364 56.287 -0.010 0.000 0.928 235 K CB -1.213 31.277 32.500 -0.015 0.000 0.713 235 K HN 0.384 nan 8.250 nan 0.000 0.442 236 Q N 0.174 119.962 119.800 -0.019 0.000 2.084 236 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 236 Q C 2.345 178.334 176.000 -0.019 0.000 0.978 236 Q CA 2.480 58.260 55.803 -0.039 0.000 0.844 236 Q CB -0.581 28.124 28.738 -0.055 0.000 0.898 236 Q HN 0.652 nan 8.270 nan 0.000 0.426 237 T N 0.266 114.828 114.554 0.014 0.000 2.708 237 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 237 T C 1.497 176.242 174.700 0.074 0.000 1.037 237 T CA 1.412 63.550 62.100 0.064 0.000 1.146 237 T CB -0.321 68.579 68.868 0.054 0.000 0.865 237 T HN 0.495 nan 8.240 nan 0.000 0.435 238 E N 0.653 120.876 120.200 0.037 0.000 2.118 238 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 238 E C 2.364 178.983 176.600 0.032 0.000 0.992 238 E CA 1.335 57.751 56.400 0.027 0.000 0.804 238 E CB -0.188 29.515 29.700 0.006 0.000 0.741 238 E HN 0.390 nan 8.360 nan 0.000 0.458 239 S N -0.765 114.952 115.700 0.029 0.000 2.368 239 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 239 S C 1.889 176.540 174.600 0.085 0.000 1.030 239 S CA 1.467 59.683 58.200 0.026 0.000 0.999 239 S CB -0.417 62.780 63.200 -0.005 0.000 0.844 239 S HN 0.510 nan 8.310 nan 0.000 0.459 240 H N 0.007 119.067 119.070 -0.016 0.000 2.293 240 H HA -0.034 4.522 4.556 0.000 0.000 0.300 240 H C 2.408 177.727 175.328 -0.015 0.000 1.082 240 H CA 1.104 57.144 56.048 -0.015 0.000 1.308 240 H CB -0.242 29.513 29.762 -0.011 0.000 1.375 240 H HN 0.549 nan 8.280 nan 0.000 0.495 241 A N 0.191 123.064 122.820 0.088 0.000 1.902 241 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 241 A C 2.627 180.212 177.584 0.002 0.000 1.181 241 A CA 1.524 53.565 52.037 0.007 0.000 0.623 241 A CB -0.813 18.195 19.000 0.013 0.000 0.818 241 A HN 0.286 nan 8.150 nan 0.000 0.443 242 V N 0.274 120.196 119.914 0.014 0.000 2.295 242 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 242 V C 3.206 179.299 176.094 -0.002 0.000 1.049 242 V CA 2.757 65.056 62.300 -0.001 0.000 1.024 242 V CB -1.151 30.666 31.823 -0.009 0.000 0.648 242 V HN 0.744 nan 8.190 nan 0.000 0.447 243 K N -0.150 120.259 120.400 0.015 0.000 2.097 243 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 243 K C 1.887 178.483 176.600 -0.006 0.000 1.049 243 K CA 2.030 58.325 56.287 0.013 0.000 0.933 243 K CB -0.822 31.707 32.500 0.048 0.000 0.717 243 K HN 0.577 nan 8.250 nan 0.000 0.442 244 I N -0.183 120.374 120.570 -0.022 0.000 2.286 244 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 244 I C 2.446 178.541 176.117 -0.037 0.000 1.104 244 I CA 0.900 62.171 61.300 -0.048 0.000 1.397 244 I CB -0.065 37.883 38.000 -0.087 0.000 1.072 244 I HN 0.207 nan 8.210 nan 0.000 0.417 245 V N 0.473 120.370 119.914 -0.027 0.000 2.427 245 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 245 V C 2.375 178.457 176.094 -0.019 0.000 1.051 245 V CA 1.582 63.869 62.300 -0.021 0.000 1.048 245 V CB 0.173 31.989 31.823 -0.011 0.000 0.666 245 V HN 0.196 nan 8.190 nan 0.000 0.456 246 V N 0.171 120.075 119.914 -0.018 0.000 2.307 246 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 246 V C 2.520 178.603 176.094 -0.018 0.000 1.045 246 V CA 2.290 64.580 62.300 -0.016 0.000 1.024 246 V CB -0.656 31.159 31.823 -0.015 0.000 0.651 246 V HN 0.710 nan 8.190 nan 0.000 0.449 247 E N 0.900 121.088 120.200 -0.020 0.000 2.153 247 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 247 E C 2.028 178.611 176.600 -0.028 0.000 0.988 247 E CA 1.632 58.019 56.400 -0.022 0.000 0.811 247 E CB -0.397 29.289 29.700 -0.024 0.000 0.746 247 E HN 0.520 nan 8.360 nan 0.000 0.466 248 A N 0.761 123.562 122.820 -0.032 0.000 1.898 248 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 248 A C 2.458 180.023 177.584 -0.032 0.000 1.181 248 A CA 1.746 53.761 52.037 -0.037 0.000 0.620 248 A CB -0.981 17.995 19.000 -0.040 0.000 0.819 248 A HN 0.396 nan 8.150 nan 0.000 0.442 249 A N 0.034 122.837 122.820 -0.027 0.000 1.940 249 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 249 A C 2.205 179.774 177.584 -0.025 0.000 1.176 249 A CA 1.649 53.671 52.037 -0.026 0.000 0.631 249 A CB -0.485 18.501 19.000 -0.024 0.000 0.814 249 A HN 0.562 nan 8.150 nan 0.000 0.446 250 R N -0.713 119.774 120.500 -0.022 0.000 2.105 250 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 250 R C 2.167 178.455 176.300 -0.020 0.000 1.135 250 R CA 1.681 57.770 56.100 -0.019 0.000 0.967 250 R CB -0.255 30.035 30.300 -0.016 0.000 0.861 250 R HN 0.501 nan 8.270 nan 0.000 0.442 251 R N 0.122 120.607 120.500 -0.025 0.000 2.307 251 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 251 R C 1.411 177.695 176.300 -0.026 0.000 1.000 251 R CA 0.567 56.652 56.100 -0.026 0.000 1.023 251 R CB 0.159 30.438 30.300 -0.034 0.000 0.908 251 R HN 0.206 nan 8.270 nan 0.000 0.473 252 L N 0.268 121.475 121.223 -0.026 0.000 2.693 252 L HA 0.208 4.548 4.340 -0.000 0.000 0.235 252 L C 0.519 177.376 176.870 -0.021 0.000 1.127 252 L CA -0.225 54.600 54.840 -0.024 0.000 0.914 252 L CB 0.161 42.203 42.059 -0.027 0.000 1.193 252 L HN 0.052 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.211 121.223 -0.020 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 253 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502