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 1zr2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST SQQSLDIQVR ALKDAGVKAN RIFTDKASGS SSDRKGLDLL DATA SEQUENCE RMKVKEGDVI LVKKLDRLGR DTADMIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKMVVTIL SAVAQAERQR ILQRTNEGRQ EAMAKGVVFG RKRKIDRDAV DATA SEQUENCE LNMWQQGLGA SHISKTMNIA RSTVYKVINE SN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.679 177.584 0.159 0.000 1.274 2 A CA 0.000 52.114 52.037 0.128 0.000 0.836 2 A CB 0.000 19.182 19.000 0.303 0.000 0.831 3 L N 2.627 123.835 121.223 -0.024 0.000 2.294 3 L HA 0.734 5.074 4.340 -0.000 0.000 0.283 3 L C -1.425 175.375 176.870 -0.116 0.000 1.015 3 L CA -0.405 54.432 54.840 -0.004 0.000 0.831 3 L CB 0.688 42.722 42.059 -0.042 0.000 1.217 3 L HN 0.685 nan 8.230 nan 0.000 0.420 4 F N 1.689 121.655 119.950 0.028 0.000 2.492 4 F HA 0.736 5.263 4.527 -0.000 0.000 0.327 4 F C 0.745 176.584 175.800 0.065 0.000 1.079 4 F CA -0.684 57.362 58.000 0.077 0.000 0.967 4 F CB 2.203 41.276 39.000 0.123 0.000 1.169 4 F HN 0.327 nan 8.300 nan 0.000 0.472 5 G N 1.837 110.797 108.800 0.268 0.000 2.683 5 G HA2 0.425 4.385 3.960 -0.000 0.000 0.299 5 G HA3 0.425 4.385 3.960 -0.000 0.000 0.299 5 G C -2.333 172.738 174.900 0.284 0.000 1.432 5 G CA -0.506 44.711 45.100 0.196 0.000 0.978 5 G HN 0.545 nan 8.290 nan 0.000 0.513 6 Y N 2.503 122.904 120.300 0.168 0.000 2.352 6 Y HA 0.736 5.286 4.550 -0.000 0.000 0.326 6 Y C 0.061 176.037 175.900 0.126 0.000 1.166 6 Y CA -0.504 57.706 58.100 0.183 0.000 1.182 6 Y CB 1.760 40.307 38.460 0.146 0.000 1.216 6 Y HN 0.777 nan 8.280 nan 0.000 0.474 7 A N 5.923 128.241 122.820 -0.837 0.000 2.532 7 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 7 A C -1.446 175.660 177.584 -0.796 0.000 1.143 7 A CA -1.052 50.638 52.037 -0.579 0.000 0.728 7 A CB 1.948 20.798 19.000 -0.250 0.000 1.317 7 A HN 0.853 nan 8.150 nan 0.000 0.414 8 R N -0.664 119.661 120.500 -0.292 0.000 2.629 8 R HA 0.608 4.948 4.340 -0.000 0.000 0.266 8 R C -2.564 173.717 176.300 -0.033 0.000 1.051 8 R CA -0.392 55.638 56.100 -0.118 0.000 0.895 8 R CB 2.199 32.544 30.300 0.075 0.000 1.246 8 R HN 1.090 nan 8.270 nan 0.000 0.459 9 V N 3.224 123.134 119.914 -0.008 0.000 2.612 9 V HA 0.377 4.496 4.120 -0.000 0.000 0.301 9 V C -0.247 175.858 176.094 0.019 0.000 1.059 9 V CA 0.270 62.572 62.300 0.004 0.000 0.886 9 V CB 1.917 33.735 31.823 -0.008 0.000 1.007 9 V HN 0.942 nan 8.190 nan 0.000 0.426 10 S N 2.504 118.217 115.700 0.023 0.000 2.559 10 S HA 0.030 4.500 4.470 -0.000 0.000 0.226 10 S C 0.977 175.589 174.600 0.020 0.000 1.000 10 S CA 0.584 58.799 58.200 0.026 0.000 0.948 10 S CB 0.270 63.489 63.200 0.032 0.000 0.870 10 S HN 0.857 nan 8.310 nan 0.000 0.497 11 T N 1.184 115.747 114.554 0.016 0.000 3.160 11 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 11 T C 0.712 175.420 174.700 0.014 0.000 1.147 11 T CA 0.718 62.826 62.100 0.014 0.000 1.064 11 T CB -0.478 68.396 68.868 0.011 0.000 0.949 11 T HN 0.512 nan 8.240 nan 0.000 0.526 12 S N 0.763 116.472 115.700 0.014 0.000 3.641 12 S HA -0.173 4.297 4.470 -0.000 0.000 0.346 12 S C 0.078 174.684 174.600 0.009 0.000 1.074 12 S CA 0.382 58.590 58.200 0.013 0.000 1.026 12 S CB -1.232 61.977 63.200 0.014 0.000 0.908 12 S HN 0.750 nan 8.310 nan 0.000 0.479 13 Q N -0.216 119.588 119.800 0.007 0.000 2.418 13 Q HA 0.463 4.803 4.340 -0.000 0.000 0.276 13 Q C 0.770 176.770 176.000 -0.000 0.000 1.081 13 Q CA -0.914 54.891 55.803 0.004 0.000 0.864 13 Q CB 0.565 29.305 28.738 0.004 0.000 1.384 13 Q HN 0.464 nan 8.270 nan 0.000 0.467 14 Q N -0.071 119.728 119.800 -0.002 0.000 2.247 14 Q HA 0.069 4.409 4.340 -0.000 0.000 0.205 14 Q C 0.790 176.785 176.000 -0.009 0.000 0.896 14 Q CA 0.221 56.021 55.803 -0.006 0.000 0.950 14 Q CB 0.338 29.073 28.738 -0.006 0.000 1.054 14 Q HN 0.512 nan 8.270 nan 0.000 0.482 15 S N 0.576 116.272 115.700 -0.007 0.000 2.528 15 S HA -0.099 4.371 4.470 -0.000 0.000 0.244 15 S C 1.510 176.101 174.600 -0.014 0.000 0.982 15 S CA 0.273 58.468 58.200 -0.008 0.000 0.953 15 S CB -0.221 62.977 63.200 -0.004 0.000 0.754 15 S HN 0.455 nan 8.310 nan 0.000 0.529 16 L N 2.056 123.268 121.223 -0.019 0.000 2.012 16 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 16 L C 1.889 178.741 176.870 -0.031 0.000 1.073 16 L CA 2.073 56.895 54.840 -0.030 0.000 0.748 16 L CB -0.751 41.288 42.059 -0.033 0.000 0.891 16 L HN 0.267 nan 8.230 nan 0.000 0.431 17 D N -0.725 119.660 120.400 -0.025 0.000 2.309 17 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 17 D C 2.074 178.361 176.300 -0.021 0.000 0.968 17 D CA 1.467 55.453 54.000 -0.025 0.000 0.882 17 D CB 0.157 40.945 40.800 -0.020 0.000 0.918 17 D HN 0.495 nan 8.370 nan 0.000 0.503 18 I N 0.061 120.621 120.570 -0.017 0.000 3.035 18 I HA -0.094 4.076 4.170 -0.000 0.000 0.271 18 I C 2.495 178.604 176.117 -0.013 0.000 1.190 18 I CA 0.263 61.555 61.300 -0.013 0.000 1.472 18 I CB -0.055 37.940 38.000 -0.009 0.000 1.116 18 I HN -0.146 nan 8.210 nan 0.000 0.443 19 Q N 0.988 120.778 119.800 -0.016 0.000 2.123 19 Q HA -0.111 4.229 4.340 -0.000 0.000 0.196 19 Q C 2.369 178.357 176.000 -0.020 0.000 0.958 19 Q CA 1.097 56.892 55.803 -0.015 0.000 0.841 19 Q CB 0.258 28.984 28.738 -0.020 0.000 0.915 19 Q HN 0.349 nan 8.270 nan 0.000 0.455 20 V N 1.057 120.951 119.914 -0.033 0.000 2.515 20 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 20 V C 2.453 178.527 176.094 -0.033 0.000 1.058 20 V CA 2.069 64.345 62.300 -0.040 0.000 1.064 20 V CB -0.430 31.360 31.823 -0.054 0.000 0.675 20 V HN 0.360 nan 8.190 nan 0.000 0.461 21 R N 0.280 120.764 120.500 -0.026 0.000 2.073 21 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 21 R C 2.272 178.562 176.300 -0.016 0.000 1.134 21 R CA 1.769 57.856 56.100 -0.023 0.000 0.952 21 R CB -0.711 29.577 30.300 -0.019 0.000 0.850 21 R HN 0.512 nan 8.270 nan 0.000 0.433 22 A N 0.847 123.661 122.820 -0.010 0.000 2.093 22 A HA -0.166 4.154 4.320 -0.000 0.000 0.222 22 A C 2.008 179.593 177.584 0.001 0.000 1.162 22 A CA 1.884 53.920 52.037 -0.001 0.000 0.655 22 A CB -0.550 18.454 19.000 0.006 0.000 0.805 22 A HN 0.500 nan 8.150 nan 0.000 0.461 23 L N -3.228 117.992 121.223 -0.004 0.000 2.388 23 L HA 0.250 4.590 4.340 -0.000 0.000 0.209 23 L C 2.138 178.996 176.870 -0.020 0.000 1.061 23 L CA 1.055 55.893 54.840 -0.005 0.000 0.834 23 L CB -0.586 41.475 42.059 0.004 0.000 1.029 23 L HN 0.158 nan 8.230 nan 0.000 0.473 24 K N 0.699 121.081 120.400 -0.029 0.000 2.218 24 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 24 K C 0.893 177.475 176.600 -0.030 0.000 1.046 24 K CA 2.023 58.287 56.287 -0.038 0.000 0.933 24 K CB -0.048 32.428 32.500 -0.041 0.000 0.728 24 K HN 0.309 nan 8.250 nan 0.000 0.454 25 D N -0.846 119.541 120.400 -0.021 0.000 2.349 25 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 25 D C 0.480 176.772 176.300 -0.013 0.000 1.063 25 D CA 0.363 54.353 54.000 -0.016 0.000 0.847 25 D CB 0.741 41.533 40.800 -0.012 0.000 0.933 25 D HN 0.290 nan 8.370 nan 0.000 0.513 26 A N -0.604 122.209 122.820 -0.012 0.000 2.460 26 A HA 0.569 4.889 4.320 -0.000 0.000 0.258 26 A C 1.591 179.166 177.584 -0.014 0.000 1.300 26 A CA 0.533 52.565 52.037 -0.008 0.000 0.913 26 A CB -0.073 18.928 19.000 0.001 0.000 1.031 26 A HN 0.163 nan 8.150 nan 0.000 0.512 27 G N -1.535 107.251 108.800 -0.023 0.000 2.195 27 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.224 27 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.224 27 G C 0.179 175.051 174.900 -0.046 0.000 0.990 27 G CA -0.050 45.032 45.100 -0.030 0.000 0.639 27 G HN 0.809 nan 8.290 nan 0.000 0.514 28 V N 2.604 122.488 119.914 -0.050 0.000 2.555 28 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 28 V C 0.671 176.708 176.094 -0.095 0.000 1.044 28 V CA -0.560 61.693 62.300 -0.077 0.000 1.026 28 V CB 1.422 33.207 31.823 -0.062 0.000 0.981 28 V HN 0.205 nan 8.190 nan 0.000 0.480 29 K N 3.137 123.461 120.400 -0.128 0.000 2.185 29 K HA 0.448 4.768 4.320 -0.000 0.000 0.271 29 K C 1.231 177.738 176.600 -0.156 0.000 1.013 29 K CA 0.129 56.340 56.287 -0.127 0.000 0.943 29 K CB 1.417 33.841 32.500 -0.126 0.000 0.998 29 K HN 0.723 nan 8.250 nan 0.000 0.468 30 A N 3.050 125.790 122.820 -0.133 0.000 2.019 30 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 30 A C 1.367 178.831 177.584 -0.201 0.000 1.164 30 A CA 1.441 53.388 52.037 -0.150 0.000 0.644 30 A CB -0.417 18.517 19.000 -0.110 0.000 0.805 30 A HN 0.782 nan 8.150 nan 0.000 0.449 31 N N 0.210 118.802 118.700 -0.179 0.000 2.364 31 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 31 N C 0.900 176.244 175.510 -0.275 0.000 1.022 31 N CA 0.987 53.929 53.050 -0.180 0.000 0.883 31 N CB -0.296 38.120 38.487 -0.118 0.000 0.965 31 N HN 0.574 nan 8.380 nan 0.000 0.438 32 R N 0.169 120.466 120.500 -0.339 0.000 2.633 32 R HA 0.424 4.764 4.340 -0.000 0.000 0.348 32 R C -0.207 175.878 176.300 -0.359 0.000 1.100 32 R CA -0.133 55.711 56.100 -0.427 0.000 1.068 32 R CB 0.494 30.395 30.300 -0.666 0.000 1.351 32 R HN 0.147 nan 8.270 nan 0.000 0.575 33 I N 0.102 120.351 120.570 -0.535 0.000 2.562 33 I HA 0.482 4.652 4.170 -0.000 0.000 0.301 33 I C -0.633 175.012 176.117 -0.787 0.000 1.003 33 I CA -0.952 60.116 61.300 -0.388 0.000 1.127 33 I CB 1.456 39.326 38.000 -0.218 0.000 1.304 33 I HN -0.173 nan 8.210 nan 0.000 0.446 34 F N 1.448 121.451 119.950 0.088 0.000 2.601 34 F HA 0.612 5.139 4.527 -0.000 0.000 0.309 34 F C 0.252 176.016 175.800 -0.059 0.000 1.089 34 F CA -0.578 57.474 58.000 0.087 0.000 0.940 34 F CB 2.344 41.473 39.000 0.215 0.000 1.273 34 F HN 0.466 nan 8.300 nan 0.000 0.450 35 T N -2.404 112.213 114.554 0.104 0.000 2.773 35 T HA 0.753 5.103 4.350 -0.000 0.000 0.278 35 T C -1.735 172.967 174.700 0.003 0.000 1.011 35 T CA -0.798 61.245 62.100 -0.095 0.000 1.014 35 T CB 2.609 71.436 68.868 -0.068 0.000 1.293 35 T HN 0.447 nan 8.240 nan 0.000 0.554 36 D N 0.395 120.775 120.400 -0.033 0.000 2.804 36 D HA 0.252 4.892 4.640 -0.000 0.000 0.209 36 D C -1.129 175.191 176.300 0.033 0.000 1.314 36 D CA -0.545 53.492 54.000 0.060 0.000 0.894 36 D CB 2.285 43.183 40.800 0.164 0.000 1.615 36 D HN 0.488 nan 8.370 nan 0.000 0.571 37 K N 0.991 121.413 120.400 0.037 0.000 2.297 37 K HA 0.629 4.949 4.320 -0.000 0.000 0.286 37 K C -0.236 176.390 176.600 0.043 0.000 1.053 37 K CA -0.389 55.917 56.287 0.030 0.000 0.940 37 K CB 1.510 34.025 32.500 0.024 0.000 1.019 37 K HN 0.328 nan 8.250 nan 0.000 0.475 38 A N 1.800 124.644 122.820 0.042 0.000 2.303 38 A HA 0.391 4.711 4.320 -0.000 0.000 0.320 38 A C -0.046 177.557 177.584 0.032 0.000 1.192 38 A CA -0.629 51.434 52.037 0.044 0.000 0.821 38 A CB 0.568 19.599 19.000 0.053 0.000 1.188 38 A HN 0.689 nan 8.150 nan 0.000 0.492 39 S N 0.952 116.669 115.700 0.028 0.000 2.828 39 S HA 0.533 5.003 4.470 -0.000 0.000 0.240 39 S C 0.550 175.161 174.600 0.019 0.000 0.912 39 S CA 0.300 58.513 58.200 0.022 0.000 1.100 39 S CB -0.179 63.033 63.200 0.020 0.000 1.271 39 S HN 2.346 nan 8.310 nan 0.000 0.476 40 G N -0.103 108.709 108.800 0.019 0.000 2.902 40 G HA2 0.108 4.068 3.960 -0.000 0.000 0.215 40 G HA3 0.108 4.068 3.960 -0.000 0.000 0.215 40 G C -0.121 174.788 174.900 0.015 0.000 0.976 40 G CA 0.304 45.413 45.100 0.015 0.000 0.794 40 G HN 0.863 nan 8.290 nan 0.000 0.557 41 S N -1.228 114.483 115.700 0.018 0.000 2.776 41 S HA 0.689 5.159 4.470 -0.000 0.000 0.292 41 S C 1.158 175.771 174.600 0.021 0.000 1.187 41 S CA 0.969 59.179 58.200 0.017 0.000 0.834 41 S CB 1.211 64.420 63.200 0.015 0.000 1.199 41 S HN 1.041 nan 8.310 nan 0.000 0.514 42 S N 0.262 115.972 115.700 0.017 0.000 2.524 42 S HA 0.094 4.564 4.470 -0.000 0.000 0.215 42 S C 1.327 175.938 174.600 0.019 0.000 0.986 42 S CA 0.738 58.950 58.200 0.018 0.000 0.911 42 S CB -0.055 63.152 63.200 0.011 0.000 0.805 42 S HN 0.787 nan 8.310 nan 0.000 0.501 43 S N 0.749 116.460 115.700 0.018 0.000 2.593 43 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 43 S C 0.708 175.325 174.600 0.028 0.000 0.966 43 S CA -0.043 58.167 58.200 0.017 0.000 0.914 43 S CB -0.310 62.897 63.200 0.011 0.000 0.776 43 S HN 0.283 nan 8.310 nan 0.000 0.523 44 D N 2.816 123.238 120.400 0.037 0.000 2.332 44 D HA 0.038 4.678 4.640 -0.000 0.000 0.244 44 D C 0.712 177.057 176.300 0.074 0.000 1.136 44 D CA 0.178 54.208 54.000 0.050 0.000 0.884 44 D CB 0.017 40.845 40.800 0.047 0.000 0.906 44 D HN 0.693 nan 8.370 nan 0.000 0.520 45 R N 0.184 120.727 120.500 0.072 0.000 3.351 45 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 45 R C 1.155 177.503 176.300 0.081 0.000 1.427 45 R CA -0.452 55.708 56.100 0.101 0.000 1.257 45 R CB 0.289 30.635 30.300 0.076 0.000 1.378 45 R HN -0.246 nan 8.270 nan 0.000 0.610 46 K N 0.866 121.312 120.400 0.077 0.000 2.155 46 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 46 K C 1.899 178.547 176.600 0.081 0.000 1.052 46 K CA 1.384 57.707 56.287 0.060 0.000 0.948 46 K CB -0.047 32.484 32.500 0.053 0.000 0.728 46 K HN 0.548 nan 8.250 nan 0.000 0.448 47 G N 1.142 110.026 108.800 0.140 0.000 2.443 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 47 G C 1.450 176.468 174.900 0.196 0.000 1.131 47 G CA 0.260 45.484 45.100 0.207 0.000 0.775 47 G HN 0.152 nan 8.290 nan 0.000 0.547 48 L N 0.592 121.932 121.223 0.195 0.000 2.102 48 L HA 0.162 4.502 4.340 -0.000 0.000 0.202 48 L C 2.105 178.945 176.870 -0.049 0.000 1.076 48 L CA 1.368 56.250 54.840 0.071 0.000 0.761 48 L CB -0.592 41.439 42.059 -0.047 0.000 0.921 48 L HN 0.080 nan 8.230 nan 0.000 0.444 49 D N -0.273 120.108 120.400 -0.032 0.000 2.191 49 D HA -0.289 4.351 4.640 -0.000 0.000 0.195 49 D C 2.250 178.490 176.300 -0.100 0.000 1.003 49 D CA 1.764 55.726 54.000 -0.063 0.000 0.867 49 D CB 0.045 40.826 40.800 -0.032 0.000 0.926 49 D HN 0.346 nan 8.370 nan 0.000 0.450 50 L N 0.422 121.574 121.223 -0.118 0.000 1.988 50 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 50 L C 2.658 179.308 176.870 -0.366 0.000 1.071 50 L CA 0.654 55.383 54.840 -0.186 0.000 0.744 50 L CB -0.271 41.706 42.059 -0.138 0.000 0.893 50 L HN 0.057 nan 8.230 nan 0.000 0.433 51 L N -0.047 120.804 121.223 -0.620 0.000 1.978 51 L HA -0.339 4.001 4.340 -0.000 0.000 0.218 51 L C 2.686 179.383 176.870 -0.287 0.000 1.075 51 L CA 1.742 56.173 54.840 -0.681 0.000 0.767 51 L CB -0.327 41.421 42.059 -0.519 0.000 0.890 51 L HN 0.256 nan 8.230 nan 0.000 0.434 52 R N -0.972 119.448 120.500 -0.134 0.000 2.350 52 R HA -0.225 4.115 4.340 -0.000 0.000 0.246 52 R C 1.732 177.948 176.300 -0.140 0.000 1.182 52 R CA 1.921 57.965 56.100 -0.094 0.000 1.030 52 R CB -0.062 30.125 30.300 -0.188 0.000 0.861 52 R HN 0.500 nan 8.270 nan 0.000 0.483 53 M N -1.921 117.591 119.600 -0.148 0.000 2.777 53 M HA 0.083 4.562 4.480 -0.000 0.000 0.244 53 M C 1.509 177.746 176.300 -0.106 0.000 1.457 53 M CA 0.168 55.398 55.300 -0.115 0.000 1.174 53 M CB 0.392 32.938 32.600 -0.091 0.000 1.321 53 M HN -0.221 nan 8.290 nan 0.000 0.546 54 K N 2.105 122.425 120.400 -0.133 0.000 2.589 54 K HA 0.072 4.392 4.320 -0.000 0.000 0.192 54 K C -0.220 176.307 176.600 -0.121 0.000 1.029 54 K CA 0.333 56.585 56.287 -0.058 0.000 1.031 54 K CB -0.438 32.086 32.500 0.041 0.000 0.821 54 K HN 0.287 nan 8.250 nan 0.000 0.502 55 V N -1.902 117.871 119.914 -0.236 0.000 2.850 55 V HA 0.511 4.631 4.120 -0.000 0.000 0.315 55 V C 0.017 176.046 176.094 -0.108 0.000 1.064 55 V CA -1.021 61.096 62.300 -0.305 0.000 0.979 55 V CB 1.918 33.495 31.823 -0.410 0.000 1.039 55 V HN -0.085 nan 8.190 nan 0.000 0.452 56 K N 0.408 120.773 120.400 -0.058 0.000 2.283 56 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 56 K C -1.027 175.577 176.600 0.007 0.000 1.066 56 K CA -0.864 55.419 56.287 -0.006 0.000 0.891 56 K CB 2.177 34.693 32.500 0.025 0.000 1.438 56 K HN 0.846 nan 8.250 nan 0.000 0.464 57 E N -0.102 120.106 120.200 0.015 0.000 2.290 57 E HA 0.223 4.573 4.350 -0.000 0.000 0.277 57 E C 0.350 176.966 176.600 0.027 0.000 1.035 57 E CA 0.799 57.209 56.400 0.018 0.000 0.873 57 E CB 0.271 29.980 29.700 0.014 0.000 1.029 57 E HN 0.763 nan 8.360 nan 0.000 0.419 58 G N 3.973 112.789 108.800 0.027 0.000 2.218 58 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 58 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 58 G C -0.142 174.786 174.900 0.047 0.000 0.994 58 G CA -0.047 45.073 45.100 0.033 0.000 0.637 58 G HN 0.603 nan 8.290 nan 0.000 0.505 59 D N -0.115 120.318 120.400 0.055 0.000 2.377 59 D HA 0.587 5.227 4.640 -0.000 0.000 0.245 59 D C 0.394 176.724 176.300 0.050 0.000 1.196 59 D CA 0.158 54.214 54.000 0.093 0.000 0.962 59 D CB 1.752 42.599 40.800 0.078 0.000 1.127 59 D HN 0.332 nan 8.370 nan 0.000 0.471 60 V N 0.906 120.872 119.914 0.086 0.000 2.808 60 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 60 V C -0.306 175.821 176.094 0.055 0.000 1.099 60 V CA -0.779 61.531 62.300 0.015 0.000 0.920 60 V CB 1.759 33.581 31.823 -0.003 0.000 1.014 60 V HN 0.314 nan 8.190 nan 0.000 0.425 61 I N 4.659 125.190 120.570 -0.064 0.000 2.377 61 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 61 I C -0.833 175.237 176.117 -0.079 0.000 0.987 61 I CA -0.675 60.607 61.300 -0.031 0.000 1.185 61 I CB 1.492 39.385 38.000 -0.179 0.000 1.341 61 I HN 0.272 nan 8.210 nan 0.000 0.455 62 L N 7.014 128.243 121.223 0.010 0.000 2.325 62 L HA 0.610 4.950 4.340 -0.000 0.000 0.279 62 L C -0.205 176.705 176.870 0.067 0.000 1.054 62 L CA -0.368 54.472 54.840 -0.000 0.000 0.804 62 L CB 1.716 43.790 42.059 0.026 0.000 1.200 62 L HN 0.315 nan 8.230 nan 0.000 0.436 63 V N 3.203 123.177 119.914 0.099 0.000 2.789 63 V HA 0.375 4.495 4.120 -0.000 0.000 0.311 63 V C 0.835 177.072 176.094 0.239 0.000 1.073 63 V CA -1.043 61.395 62.300 0.231 0.000 0.921 63 V CB 1.740 33.792 31.823 0.382 0.000 1.009 63 V HN 0.761 nan 8.190 nan 0.000 0.426 64 K N 2.762 123.262 120.400 0.166 0.000 1.965 64 K HA -0.004 4.316 4.320 -0.000 0.000 0.220 64 K C 0.530 177.202 176.600 0.121 0.000 1.046 64 K CA 1.269 57.623 56.287 0.113 0.000 0.974 64 K CB 0.082 32.622 32.500 0.066 0.000 0.738 64 K HN 0.569 nan 8.250 nan 0.000 0.444 65 K N 1.078 121.529 120.400 0.085 0.000 2.156 65 K HA 0.129 4.449 4.320 -0.000 0.000 0.250 65 K C 1.236 177.809 176.600 -0.046 0.000 0.955 65 K CA -0.216 56.082 56.287 0.018 0.000 0.855 65 K CB 1.630 34.124 32.500 -0.010 0.000 1.101 65 K HN 0.288 nan 8.250 nan 0.000 0.434 66 L N 0.108 121.146 121.223 -0.310 0.000 2.141 66 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 66 L C 1.441 178.122 176.870 -0.315 0.000 1.094 66 L CA 1.536 55.921 54.840 -0.760 0.000 0.763 66 L CB -0.338 40.941 42.059 -1.301 0.000 0.908 66 L HN 0.644 nan 8.230 nan 0.000 0.437 67 D N -0.358 119.940 120.400 -0.170 0.000 2.371 67 D HA -0.147 4.493 4.640 -0.000 0.000 0.234 67 D C 1.665 177.971 176.300 0.010 0.000 1.049 67 D CA 0.248 54.204 54.000 -0.072 0.000 0.907 67 D CB -0.090 40.678 40.800 -0.055 0.000 0.891 67 D HN 0.395 nan 8.370 nan 0.000 0.531 68 R N -0.232 120.302 120.500 0.056 0.000 2.156 68 R HA 0.114 4.454 4.340 -0.000 0.000 0.207 68 R C 2.068 178.520 176.300 0.253 0.000 1.040 68 R CA -0.023 56.166 56.100 0.148 0.000 1.013 68 R CB -0.799 29.599 30.300 0.162 0.000 0.931 68 R HN 0.237 nan 8.270 nan 0.000 0.465 69 L N 0.275 121.632 121.223 0.223 0.000 2.005 69 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 69 L C 1.214 178.136 176.870 0.087 0.000 1.072 69 L CA 1.847 56.796 54.840 0.182 0.000 0.744 69 L CB -0.969 41.239 42.059 0.247 0.000 0.895 69 L HN 0.141 nan 8.230 nan 0.000 0.433 70 G N -2.021 106.824 108.800 0.074 0.000 2.606 70 G HA2 0.466 4.426 3.960 -0.000 0.000 0.262 70 G HA3 0.466 4.426 3.960 -0.000 0.000 0.262 70 G C 0.261 175.186 174.900 0.043 0.000 1.394 70 G CA -0.220 44.909 45.100 0.048 0.000 1.044 70 G HN 0.241 nan 8.290 nan 0.000 0.553 71 R N -1.191 119.325 120.500 0.028 0.000 3.296 71 R HA 0.204 4.544 4.340 -0.000 0.000 0.114 71 R C -0.492 175.814 176.300 0.011 0.000 1.534 71 R CA -0.085 56.028 56.100 0.023 0.000 1.220 71 R CB -0.376 29.939 30.300 0.025 0.000 1.141 71 R HN 0.606 nan 8.270 nan 0.000 0.426 72 D N 1.236 121.642 120.400 0.010 0.000 2.362 72 D HA -0.028 4.612 4.640 -0.000 0.000 0.242 72 D C 0.867 177.171 176.300 0.006 0.000 1.132 72 D CA 0.008 54.012 54.000 0.005 0.000 0.907 72 D CB 0.794 41.597 40.800 0.005 0.000 1.195 72 D HN 0.395 nan 8.370 nan 0.000 0.429 73 T N -1.328 113.228 114.554 0.003 0.000 2.849 73 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 73 T C 1.796 176.504 174.700 0.012 0.000 1.066 73 T CA 1.104 63.208 62.100 0.006 0.000 1.130 73 T CB -0.504 68.366 68.868 0.004 0.000 0.864 73 T HN 0.529 nan 8.240 nan 0.000 0.481 74 A N 1.728 124.553 122.820 0.009 0.000 1.930 74 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 74 A C 2.110 179.699 177.584 0.008 0.000 1.175 74 A CA 1.730 53.772 52.037 0.008 0.000 0.627 74 A CB -0.953 18.050 19.000 0.004 0.000 0.815 74 A HN 0.574 nan 8.150 nan 0.000 0.443 75 D N -1.266 119.140 120.400 0.009 0.000 2.097 75 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 75 D C 1.868 178.182 176.300 0.023 0.000 0.984 75 D CA 1.611 55.617 54.000 0.010 0.000 0.826 75 D CB -0.171 40.636 40.800 0.011 0.000 0.973 75 D HN 0.237 nan 8.370 nan 0.000 0.460 76 M N 0.422 120.041 119.600 0.032 0.000 2.226 76 M HA -0.195 4.285 4.480 -0.000 0.000 0.257 76 M C 1.865 178.206 176.300 0.068 0.000 1.070 76 M CA 1.737 57.070 55.300 0.054 0.000 1.087 76 M CB -0.751 31.874 32.600 0.040 0.000 1.278 76 M HN 0.228 nan 8.290 nan 0.000 0.426 77 I N -0.581 120.018 120.570 0.049 0.000 2.286 77 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 77 I C 2.471 178.610 176.117 0.037 0.000 1.115 77 I CA 1.040 62.369 61.300 0.049 0.000 1.392 77 I CB -0.858 37.163 38.000 0.035 0.000 1.065 77 I HN 0.378 nan 8.210 nan 0.000 0.418 78 Q N 0.566 120.376 119.800 0.016 0.000 2.030 78 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 78 Q C 2.458 178.445 176.000 -0.020 0.000 0.986 78 Q CA 1.518 57.314 55.803 -0.012 0.000 0.843 78 Q CB -0.483 28.239 28.738 -0.026 0.000 0.904 78 Q HN 0.449 nan 8.270 nan 0.000 0.420 79 L N 0.640 121.872 121.223 0.015 0.000 1.990 79 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 79 L C 2.408 179.398 176.870 0.200 0.000 1.072 79 L CA 1.466 56.344 54.840 0.063 0.000 0.755 79 L CB -1.234 40.910 42.059 0.142 0.000 0.889 79 L HN 0.248 nan 8.230 nan 0.000 0.432 80 I N 0.011 120.699 120.570 0.197 0.000 2.091 80 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 80 I C 2.523 178.726 176.117 0.144 0.000 1.061 80 I CA 1.435 62.859 61.300 0.206 0.000 1.317 80 I CB -1.159 36.925 38.000 0.141 0.000 1.031 80 I HN 0.309 nan 8.210 nan 0.000 0.401 81 K N 0.602 121.041 120.400 0.064 0.000 2.074 81 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 81 K C 2.056 178.641 176.600 -0.024 0.000 1.048 81 K CA 1.679 57.979 56.287 0.021 0.000 0.926 81 K CB -0.013 32.487 32.500 0.001 0.000 0.713 81 K HN 0.370 nan 8.250 nan 0.000 0.444 82 E N -0.366 119.771 120.200 -0.104 0.000 2.012 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 82 E C 1.968 178.437 176.600 -0.218 0.000 1.007 82 E CA 1.692 57.949 56.400 -0.237 0.000 0.816 82 E CB -0.266 29.160 29.700 -0.456 0.000 0.762 82 E HN 0.244 nan 8.360 nan 0.000 0.451 83 F N 1.396 121.309 119.950 -0.061 0.000 2.202 83 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 83 F C 2.083 177.851 175.800 -0.053 0.000 1.082 83 F CA 1.488 59.445 58.000 -0.071 0.000 1.313 83 F CB -0.641 38.310 39.000 -0.082 0.000 1.024 83 F HN 0.074 nan 8.300 nan 0.000 0.495 84 D N 0.242 120.724 120.400 0.137 0.000 2.137 84 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 84 D C 2.074 178.399 176.300 0.041 0.000 0.993 84 D CA 1.727 55.773 54.000 0.077 0.000 0.846 84 D CB -0.286 40.550 40.800 0.060 0.000 0.990 84 D HN 0.107 nan 8.370 nan 0.000 0.448 85 A N -0.392 122.436 122.820 0.014 0.000 2.255 85 A HA -0.040 4.280 4.320 -0.000 0.000 0.206 85 A C 1.879 179.456 177.584 -0.011 0.000 1.193 85 A CA 0.546 52.582 52.037 -0.001 0.000 0.794 85 A CB -0.469 18.523 19.000 -0.012 0.000 0.794 85 A HN 0.414 nan 8.150 nan 0.000 0.481 86 Q N -1.242 118.554 119.800 -0.006 0.000 2.302 86 Q HA 0.193 4.533 4.340 -0.000 0.000 0.202 86 Q C 1.185 177.192 176.000 0.013 0.000 0.936 86 Q CA 0.905 56.703 55.803 -0.010 0.000 0.886 86 Q CB 0.102 28.825 28.738 -0.025 0.000 0.986 86 Q HN 0.841 nan 8.270 nan 0.000 0.487 87 G N 0.294 109.113 108.800 0.030 0.000 2.168 87 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 87 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 87 G C -0.269 174.648 174.900 0.029 0.000 0.997 87 G CA 0.162 45.278 45.100 0.026 0.000 0.658 87 G HN 0.287 nan 8.290 nan 0.000 0.513 88 V N 0.545 120.489 119.914 0.049 0.000 2.966 88 V HA 0.867 4.987 4.120 -0.000 0.000 0.317 88 V C 0.251 176.341 176.094 -0.006 0.000 1.070 88 V CA 0.255 62.566 62.300 0.019 0.000 1.008 88 V CB 2.031 33.862 31.823 0.014 0.000 1.070 88 V HN 0.504 nan 8.190 nan 0.000 0.457 89 S N 4.303 119.963 115.700 -0.067 0.000 2.542 89 S HA 0.689 5.159 4.470 -0.000 0.000 0.293 89 S C -0.838 173.637 174.600 -0.207 0.000 1.089 89 S CA -0.479 57.660 58.200 -0.102 0.000 0.961 89 S CB 1.602 64.761 63.200 -0.068 0.000 1.062 89 S HN 0.554 nan 8.310 nan 0.000 0.483 90 I N 1.862 122.262 120.570 -0.283 0.000 2.441 90 I HA 0.560 4.729 4.170 -0.000 0.000 0.295 90 I C 0.013 175.799 176.117 -0.552 0.000 0.994 90 I CA -0.672 60.357 61.300 -0.451 0.000 1.144 90 I CB 1.618 39.271 38.000 -0.579 0.000 1.314 90 I HN 0.382 nan 8.210 nan 0.000 0.445 91 R N 5.659 125.852 120.500 -0.512 0.000 2.439 91 R HA 0.499 4.839 4.340 -0.000 0.000 0.310 91 R C -1.750 174.335 176.300 -0.360 0.000 0.955 91 R CA -0.515 55.359 56.100 -0.377 0.000 0.853 91 R CB 1.169 31.372 30.300 -0.162 0.000 1.171 91 R HN 0.465 nan 8.270 nan 0.000 0.449 92 F N 6.212 126.163 119.950 0.002 0.000 2.350 92 F HA 0.254 4.781 4.527 -0.000 0.000 0.365 92 F C 1.489 177.295 175.800 0.009 0.000 1.122 92 F CA -0.728 57.278 58.000 0.009 0.000 1.139 92 F CB 0.879 39.884 39.000 0.009 0.000 1.220 92 F HN 0.467 nan 8.300 nan 0.000 0.499 93 I N 1.391 122.068 120.570 0.180 0.000 2.058 93 I HA -0.300 3.870 4.170 -0.000 0.000 0.235 93 I C 1.626 177.796 176.117 0.089 0.000 1.053 93 I CA 1.560 62.919 61.300 0.099 0.000 1.313 93 I CB -0.229 37.815 38.000 0.072 0.000 1.039 93 I HN 0.507 nan 8.210 nan 0.000 0.396 94 D N 0.907 121.358 120.400 0.086 0.000 2.097 94 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 94 D C 1.925 178.255 176.300 0.050 0.000 0.989 94 D CA 1.268 55.300 54.000 0.053 0.000 0.827 94 D CB -0.325 40.497 40.800 0.038 0.000 0.966 94 D HN 0.311 nan 8.370 nan 0.000 0.456 95 D N -0.328 120.111 120.400 0.065 0.000 2.117 95 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 95 D C 1.189 177.528 176.300 0.065 0.000 0.987 95 D CA 1.598 55.626 54.000 0.046 0.000 0.829 95 D CB 0.011 40.820 40.800 0.014 0.000 0.961 95 D HN 0.322 nan 8.370 nan 0.000 0.460 96 G N 0.876 109.737 108.800 0.100 0.000 2.414 96 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.256 96 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.256 96 G C -0.292 174.658 174.900 0.083 0.000 1.128 96 G CA -0.010 45.135 45.100 0.076 0.000 0.944 96 G HN 0.270 nan 8.290 nan 0.000 0.500 97 I N -0.070 120.584 120.570 0.140 0.000 2.722 97 I HA 0.690 4.860 4.170 -0.000 0.000 0.295 97 I C 0.247 176.417 176.117 0.087 0.000 1.161 97 I CA -0.759 60.617 61.300 0.127 0.000 1.032 97 I CB 2.407 40.521 38.000 0.191 0.000 1.244 97 I HN 0.327 nan 8.210 nan 0.000 0.421 98 S N 0.147 115.849 115.700 0.004 0.000 2.664 98 S HA 0.472 4.941 4.470 -0.000 0.000 0.304 98 S C 0.629 175.197 174.600 -0.053 0.000 1.099 98 S CA -0.199 57.946 58.200 -0.092 0.000 1.003 98 S CB 1.494 64.636 63.200 -0.098 0.000 1.092 98 S HN 0.781 nan 8.310 nan 0.000 0.525 99 T N -2.311 112.184 114.554 -0.098 0.000 3.215 99 T HA 0.006 4.356 4.350 -0.000 0.000 0.254 99 T C 0.955 175.647 174.700 -0.013 0.000 1.149 99 T CA 0.435 62.518 62.100 -0.028 0.000 1.042 99 T CB -0.454 68.397 68.868 -0.029 0.000 0.966 99 T HN 0.602 nan 8.240 nan 0.000 0.534 100 D N 3.148 123.532 120.400 -0.027 0.000 2.120 100 D HA -0.127 4.513 4.640 -0.000 0.000 0.191 100 D C 1.313 177.622 176.300 0.015 0.000 0.994 100 D CA 1.637 55.632 54.000 -0.009 0.000 0.838 100 D CB -0.492 40.298 40.800 -0.017 0.000 0.976 100 D HN 0.630 nan 8.370 nan 0.000 0.447 101 S N -0.487 115.213 115.700 0.001 0.000 2.579 101 S HA -0.016 4.454 4.470 -0.000 0.000 0.275 101 S C 1.281 175.889 174.600 0.014 0.000 1.345 101 S CA -0.308 57.891 58.200 -0.003 0.000 1.031 101 S CB 0.424 63.582 63.200 -0.071 0.000 0.892 101 S HN 0.384 nan 8.310 nan 0.000 0.529 102 Y N 1.780 122.088 120.300 0.013 0.000 2.483 102 Y HA 0.127 4.677 4.550 -0.000 0.000 0.291 102 Y C 1.465 177.376 175.900 0.019 0.000 1.143 102 Y CA 0.738 58.847 58.100 0.015 0.000 1.289 102 Y CB -0.301 38.166 38.460 0.012 0.000 0.983 102 Y HN 0.636 nan 8.280 nan 0.000 0.556 103 I N 0.374 120.542 120.570 -0.669 0.000 3.427 103 I HA 0.060 4.230 4.170 -0.000 0.000 0.288 103 I C 2.481 178.479 176.117 -0.199 0.000 1.249 103 I CA 0.795 61.770 61.300 -0.542 0.000 1.421 103 I CB -0.377 37.251 38.000 -0.620 0.000 1.086 103 I HN 0.443 nan 8.210 nan 0.000 0.448 104 G N 1.177 109.903 108.800 -0.123 0.000 2.491 104 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 104 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 104 G C 1.645 176.553 174.900 0.013 0.000 1.180 104 G CA 0.750 45.832 45.100 -0.030 0.000 0.774 104 G HN 0.298 nan 8.290 nan 0.000 0.562 105 K N -0.277 120.138 120.400 0.025 0.000 2.044 105 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 105 K C 2.496 179.128 176.600 0.053 0.000 1.049 105 K CA 1.650 57.975 56.287 0.063 0.000 0.927 105 K CB -0.346 32.204 32.500 0.084 0.000 0.713 105 K HN 0.443 nan 8.250 nan 0.000 0.443 106 M N 1.232 120.850 119.600 0.030 0.000 2.082 106 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 106 M C 2.045 178.355 176.300 0.017 0.000 1.071 106 M CA 1.792 57.106 55.300 0.024 0.000 1.103 106 M CB -0.246 32.356 32.600 0.004 0.000 1.307 106 M HN -0.056 nan 8.290 nan 0.000 0.409 107 V N 0.169 120.085 119.914 0.005 0.000 2.231 107 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 107 V C 2.434 178.541 176.094 0.022 0.000 1.054 107 V CA 2.142 64.448 62.300 0.009 0.000 1.015 107 V CB -1.052 30.777 31.823 0.010 0.000 0.638 107 V HN 0.540 nan 8.190 nan 0.000 0.444 108 V N 0.242 120.188 119.914 0.054 0.000 2.439 108 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 108 V C 2.426 178.538 176.094 0.031 0.000 1.074 108 V CA 2.634 64.977 62.300 0.073 0.000 1.076 108 V CB -1.214 30.720 31.823 0.184 0.000 0.664 108 V HN 0.716 nan 8.190 nan 0.000 0.461 109 T N -0.148 114.427 114.554 0.034 0.000 2.814 109 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 109 T C 1.804 176.508 174.700 0.006 0.000 1.037 109 T CA 1.357 63.470 62.100 0.022 0.000 1.143 109 T CB -0.137 68.749 68.868 0.030 0.000 0.866 109 T HN 0.321 nan 8.240 nan 0.000 0.431 110 I N 1.429 122.002 120.570 0.005 0.000 2.058 110 I HA -0.156 4.014 4.170 -0.000 0.000 0.235 110 I C 2.544 178.654 176.117 -0.012 0.000 1.053 110 I CA 1.010 62.309 61.300 -0.001 0.000 1.313 110 I CB -0.667 37.333 38.000 -0.001 0.000 1.039 110 I HN 0.136 nan 8.210 nan 0.000 0.396 111 L N 1.035 122.248 121.223 -0.017 0.000 2.198 111 L HA -0.325 4.015 4.340 -0.000 0.000 0.218 111 L C 2.669 179.511 176.870 -0.047 0.000 1.084 111 L CA 2.860 57.680 54.840 -0.033 0.000 0.779 111 L CB -0.810 41.224 42.059 -0.042 0.000 0.890 111 L HN 0.549 nan 8.230 nan 0.000 0.439 112 S N -1.623 114.049 115.700 -0.048 0.000 2.412 112 S HA 0.082 4.552 4.470 -0.000 0.000 0.223 112 S C 2.082 176.664 174.600 -0.030 0.000 1.048 112 S CA 0.446 58.614 58.200 -0.053 0.000 0.954 112 S CB -0.311 62.852 63.200 -0.062 0.000 0.840 112 S HN 0.355 nan 8.310 nan 0.000 0.503 113 A N 1.006 123.816 122.820 -0.018 0.000 2.131 113 A HA 0.097 4.417 4.320 -0.000 0.000 0.220 113 A C 2.229 179.807 177.584 -0.011 0.000 1.158 113 A CA 1.382 53.413 52.037 -0.010 0.000 0.665 113 A CB -0.865 18.133 19.000 -0.004 0.000 0.795 113 A HN 0.503 nan 8.150 nan 0.000 0.460 114 V N -1.288 118.618 119.914 -0.014 0.000 3.052 114 V HA 0.079 4.199 4.120 -0.000 0.000 0.254 114 V C 2.560 178.645 176.094 -0.016 0.000 1.100 114 V CA 1.403 63.696 62.300 -0.013 0.000 1.112 114 V CB -0.123 31.693 31.823 -0.012 0.000 0.738 114 V HN 0.593 nan 8.190 nan 0.000 0.469 115 A N -0.999 121.808 122.820 -0.022 0.000 1.832 115 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 115 A C 2.137 179.711 177.584 -0.017 0.000 1.204 115 A CA 1.658 53.681 52.037 -0.024 0.000 0.606 115 A CB -0.766 18.212 19.000 -0.038 0.000 0.849 115 A HN 0.506 nan 8.150 nan 0.000 0.445 116 Q N -0.341 119.449 119.800 -0.017 0.000 2.268 116 Q HA -0.243 4.097 4.340 -0.000 0.000 0.210 116 Q C 2.087 178.083 176.000 -0.007 0.000 0.988 116 Q CA 1.639 57.435 55.803 -0.011 0.000 0.883 116 Q CB -0.318 28.414 28.738 -0.009 0.000 0.911 116 Q HN 0.633 nan 8.270 nan 0.000 0.430 117 A N 0.892 123.708 122.820 -0.007 0.000 1.825 117 A HA -0.218 4.101 4.320 -0.000 0.000 0.214 117 A C 1.793 179.374 177.584 -0.004 0.000 1.206 117 A CA 1.612 53.646 52.037 -0.005 0.000 0.609 117 A CB -0.719 18.278 19.000 -0.005 0.000 0.851 117 A HN 0.494 nan 8.150 nan 0.000 0.445 118 E N -0.956 119.240 120.200 -0.006 0.000 2.209 118 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 118 E C 2.257 178.855 176.600 -0.004 0.000 0.993 118 E CA 1.107 57.504 56.400 -0.005 0.000 0.819 118 E CB -0.092 29.604 29.700 -0.007 0.000 0.745 118 E HN 0.520 nan 8.360 nan 0.000 0.477 119 R N 0.349 120.846 120.500 -0.005 0.000 2.066 119 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 119 R C 2.232 178.532 176.300 -0.000 0.000 1.131 119 R CA 1.523 57.622 56.100 -0.003 0.000 0.955 119 R CB 0.053 30.350 30.300 -0.004 0.000 0.851 119 R HN 0.170 nan 8.270 nan 0.000 0.432 120 Q N -0.396 119.403 119.800 -0.001 0.000 2.170 120 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 120 Q C 2.134 178.135 176.000 0.001 0.000 0.976 120 Q CA 1.313 57.117 55.803 0.001 0.000 0.858 120 Q CB -0.108 28.630 28.738 -0.000 0.000 0.907 120 Q HN 0.244 nan 8.270 nan 0.000 0.433 121 R N 0.740 121.240 120.500 0.001 0.000 2.073 121 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 121 R C 1.983 178.285 176.300 0.003 0.000 1.134 121 R CA 1.284 57.385 56.100 0.002 0.000 0.952 121 R CB -0.137 30.164 30.300 0.001 0.000 0.850 121 R HN 0.197 nan 8.270 nan 0.000 0.433 122 I N 1.641 122.214 120.570 0.004 0.000 2.151 122 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 122 I C 2.514 178.636 176.117 0.008 0.000 1.080 122 I CA 1.092 62.395 61.300 0.006 0.000 1.339 122 I CB -1.401 36.602 38.000 0.005 0.000 1.039 122 I HN 0.237 nan 8.210 nan 0.000 0.409 123 L N 0.491 121.718 121.223 0.007 0.000 1.963 123 L HA -0.277 4.063 4.340 -0.000 0.000 0.220 123 L C 2.674 179.548 176.870 0.007 0.000 1.076 123 L CA 2.000 56.845 54.840 0.007 0.000 0.772 123 L CB -1.587 40.474 42.059 0.005 0.000 0.892 123 L HN 0.458 nan 8.230 nan 0.000 0.435 124 Q N -0.383 119.420 119.800 0.005 0.000 2.112 124 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 124 Q C 2.253 178.258 176.000 0.007 0.000 0.987 124 Q CA 1.759 57.565 55.803 0.005 0.000 0.858 124 Q CB 0.043 28.783 28.738 0.003 0.000 0.905 124 Q HN 0.419 nan 8.270 nan 0.000 0.420 125 R N -0.964 119.541 120.500 0.008 0.000 2.240 125 R HA 0.002 4.342 4.340 -0.000 0.000 0.203 125 R C 2.035 178.345 176.300 0.016 0.000 1.011 125 R CA 1.087 57.193 56.100 0.011 0.000 1.007 125 R CB 0.141 30.446 30.300 0.009 0.000 0.911 125 R HN 0.236 nan 8.270 nan 0.000 0.468 126 T N 0.821 115.385 114.554 0.017 0.000 2.781 126 T HA -0.022 4.328 4.350 -0.000 0.000 0.252 126 T C 1.515 176.232 174.700 0.029 0.000 1.039 126 T CA 0.659 62.774 62.100 0.025 0.000 1.147 126 T CB -0.106 68.777 68.868 0.024 0.000 0.865 126 T HN 0.210 nan 8.240 nan 0.000 0.423 127 N N 1.251 119.962 118.700 0.018 0.000 2.049 127 N HA -0.168 4.572 4.740 -0.000 0.000 0.198 127 N C 1.879 177.400 175.510 0.018 0.000 1.030 127 N CA 1.620 54.677 53.050 0.012 0.000 0.870 127 N CB -0.301 38.187 38.487 0.001 0.000 1.045 127 N HN 0.523 nan 8.380 nan 0.000 0.434 128 E N -0.250 119.960 120.200 0.017 0.000 2.110 128 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 128 E C 2.061 178.679 176.600 0.030 0.000 0.988 128 E CA 1.052 57.463 56.400 0.019 0.000 0.804 128 E CB -0.339 29.369 29.700 0.014 0.000 0.745 128 E HN 0.432 nan 8.360 nan 0.000 0.458 129 G N 1.055 109.875 108.800 0.034 0.000 2.418 129 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 129 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 129 G C 1.478 176.418 174.900 0.067 0.000 1.158 129 G CA 0.791 45.916 45.100 0.041 0.000 0.771 129 G HN 0.111 nan 8.290 nan 0.000 0.545 130 R N -0.493 120.059 120.500 0.087 0.000 2.070 130 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 130 R C 2.587 178.971 176.300 0.140 0.000 1.147 130 R CA 1.468 57.661 56.100 0.156 0.000 0.924 130 R CB -0.517 29.871 30.300 0.147 0.000 0.827 130 R HN 0.149 nan 8.270 nan 0.000 0.431 131 Q N 0.854 120.694 119.800 0.067 0.000 2.156 131 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 131 Q C 1.807 177.844 176.000 0.061 0.000 0.995 131 Q CA 2.202 58.030 55.803 0.042 0.000 0.877 131 Q CB -0.364 28.382 28.738 0.013 0.000 0.920 131 Q HN 0.569 nan 8.270 nan 0.000 0.416 132 E N -0.421 119.814 120.200 0.058 0.000 2.005 132 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 132 E C 1.869 178.509 176.600 0.068 0.000 1.010 132 E CA 1.336 57.767 56.400 0.051 0.000 0.825 132 E CB -0.159 29.564 29.700 0.039 0.000 0.769 132 E HN 0.282 nan 8.360 nan 0.000 0.456 133 A N 1.545 124.415 122.820 0.084 0.000 1.869 133 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 133 A C 2.350 180.009 177.584 0.125 0.000 1.203 133 A CA 2.426 54.511 52.037 0.081 0.000 0.638 133 A CB -1.004 18.037 19.000 0.067 0.000 0.831 133 A HN 0.594 nan 8.150 nan 0.000 0.450 134 M N -0.593 119.153 119.600 0.243 0.000 2.204 134 M HA -0.317 4.163 4.480 -0.000 0.000 0.255 134 M C 2.228 178.613 176.300 0.141 0.000 1.073 134 M CA 2.542 58.013 55.300 0.285 0.000 1.084 134 M CB -0.291 32.434 32.600 0.208 0.000 1.289 134 M HN 0.463 nan 8.290 nan 0.000 0.419 135 A N -0.842 122.031 122.820 0.089 0.000 2.015 135 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 135 A C 2.028 179.640 177.584 0.046 0.000 1.163 135 A CA 1.720 53.791 52.037 0.056 0.000 0.646 135 A CB -0.587 18.436 19.000 0.039 0.000 0.806 135 A HN 0.606 nan 8.150 nan 0.000 0.448 136 K N -1.549 118.879 120.400 0.047 0.000 2.439 136 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 136 K C 0.976 177.590 176.600 0.024 0.000 1.041 136 K CA 0.792 57.096 56.287 0.029 0.000 0.970 136 K CB -0.088 32.426 32.500 0.023 0.000 0.773 136 K HN 0.607 nan 8.250 nan 0.000 0.479 137 G N -0.249 108.571 108.800 0.033 0.000 2.273 137 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.162 137 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.162 137 G C -0.340 174.569 174.900 0.015 0.000 1.006 137 G CA -0.231 44.884 45.100 0.025 0.000 0.704 137 G HN 0.058 nan 8.290 nan 0.000 0.487 138 V N 2.966 122.884 119.914 0.007 0.000 2.479 138 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 138 V C 1.495 177.560 176.094 -0.049 0.000 1.031 138 V CA -0.157 62.102 62.300 -0.068 0.000 1.038 138 V CB 0.999 32.723 31.823 -0.165 0.000 0.981 138 V HN 0.930 nan 8.190 nan 0.000 0.478 139 V N 3.261 123.134 119.914 -0.067 0.000 2.843 139 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 139 V C -0.296 175.742 176.094 -0.094 0.000 1.065 139 V CA -0.105 62.188 62.300 -0.011 0.000 1.116 139 V CB 0.268 32.084 31.823 -0.012 0.000 0.968 139 V HN 0.516 nan 8.190 nan 0.000 0.487 140 F N 1.795 121.746 119.950 0.001 0.000 2.671 140 F HA 0.835 5.362 4.527 -0.000 0.000 0.373 140 F C 1.232 177.032 175.800 0.001 0.000 1.122 140 F CA 0.582 58.582 58.000 0.001 0.000 1.082 140 F CB 1.531 40.532 39.000 0.001 0.000 1.399 140 F HN 1.185 nan 8.300 nan 0.000 0.509 141 G N 1.321 110.323 108.800 0.336 0.000 2.668 141 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 141 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 141 G C -0.236 174.718 174.900 0.090 0.000 1.328 141 G CA -0.081 45.123 45.100 0.175 0.000 0.911 141 G HN 0.903 nan 8.290 nan 0.000 0.567 142 R N 0.348 120.885 120.500 0.062 0.000 2.619 142 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 142 R C 0.651 176.968 176.300 0.028 0.000 0.990 142 R CA 0.818 56.940 56.100 0.037 0.000 1.092 142 R CB 0.140 30.457 30.300 0.029 0.000 0.935 142 R HN 0.510 nan 8.270 nan 0.000 0.415 143 K N 3.745 124.155 120.400 0.016 0.000 2.298 143 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 143 K C -0.111 176.495 176.600 0.010 0.000 1.032 143 K CA -0.184 56.109 56.287 0.009 0.000 0.958 143 K CB 0.789 33.290 32.500 0.001 0.000 0.978 143 K HN 0.505 nan 8.250 nan 0.000 0.472 144 R N 2.487 122.992 120.500 0.010 0.000 2.449 144 R HA -0.042 4.298 4.340 -0.000 0.000 0.296 144 R C 0.708 177.011 176.300 0.005 0.000 1.047 144 R CA 0.119 56.224 56.100 0.008 0.000 1.018 144 R CB 0.557 30.862 30.300 0.009 0.000 0.962 144 R HN 0.452 nan 8.270 nan 0.000 0.428 145 K N 2.676 123.078 120.400 0.003 0.000 2.367 145 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 145 K C 0.500 177.100 176.600 0.001 0.000 1.132 145 K CA 0.283 56.571 56.287 0.002 0.000 0.941 145 K CB 0.456 32.957 32.500 0.001 0.000 1.052 145 K HN 0.467 nan 8.250 nan 0.000 0.507 146 I N 2.306 122.876 120.570 -0.000 0.000 2.692 146 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 146 I C -0.141 175.976 176.117 0.001 0.000 1.159 146 I CA 0.065 61.364 61.300 -0.002 0.000 1.423 146 I CB 0.535 38.532 38.000 -0.005 0.000 1.380 146 I HN 0.185 nan 8.210 nan 0.000 0.580 147 D N 5.581 125.982 120.400 0.002 0.000 2.398 147 D HA 0.048 4.688 4.640 -0.000 0.000 0.250 147 D C 1.235 177.539 176.300 0.006 0.000 1.287 147 D CA 0.117 54.120 54.000 0.005 0.000 0.992 147 D CB 0.449 41.252 40.800 0.006 0.000 1.071 147 D HN 0.308 nan 8.370 nan 0.000 0.514 148 R N 2.215 122.719 120.500 0.007 0.000 2.075 148 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 148 R C 1.041 177.351 176.300 0.016 0.000 1.126 148 R CA 0.861 56.965 56.100 0.008 0.000 0.963 148 R CB -0.057 30.247 30.300 0.007 0.000 0.858 148 R HN 0.519 nan 8.270 nan 0.000 0.435 149 D N 0.728 121.139 120.400 0.018 0.000 2.315 149 D HA -0.140 4.500 4.640 -0.000 0.000 0.211 149 D C 1.601 177.918 176.300 0.028 0.000 0.977 149 D CA 1.168 55.182 54.000 0.023 0.000 0.894 149 D CB 0.122 40.934 40.800 0.019 0.000 0.910 149 D HN 0.287 nan 8.370 nan 0.000 0.490 150 A N 0.508 123.342 122.820 0.024 0.000 1.835 150 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 150 A C 2.537 180.145 177.584 0.040 0.000 1.210 150 A CA 0.698 52.752 52.037 0.029 0.000 0.605 150 A CB -0.827 18.186 19.000 0.022 0.000 0.860 150 A HN 0.095 nan 8.150 nan 0.000 0.447 151 V N 0.444 120.377 119.914 0.031 0.000 2.324 151 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 151 V C 2.633 178.771 176.094 0.074 0.000 1.060 151 V CA 2.214 64.535 62.300 0.035 0.000 1.042 151 V CB -0.874 30.945 31.823 -0.005 0.000 0.650 151 V HN 0.544 nan 8.190 nan 0.000 0.450 152 L N 0.007 121.273 121.223 0.072 0.000 2.017 152 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 152 L C 2.410 179.363 176.870 0.139 0.000 1.073 152 L CA 2.223 57.133 54.840 0.118 0.000 0.745 152 L CB -0.873 41.237 42.059 0.085 0.000 0.894 152 L HN 0.466 nan 8.230 nan 0.000 0.432 153 N N 0.008 118.761 118.700 0.088 0.000 2.060 153 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 153 N C 1.909 177.465 175.510 0.077 0.000 1.028 153 N CA 1.853 54.944 53.050 0.068 0.000 0.861 153 N CB -0.018 38.497 38.487 0.046 0.000 1.029 153 N HN 0.133 nan 8.380 nan 0.000 0.428 154 M N -0.985 118.675 119.600 0.101 0.000 2.080 154 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 154 M C 2.126 178.513 176.300 0.146 0.000 1.068 154 M CA 1.229 56.594 55.300 0.108 0.000 1.109 154 M CB -1.506 31.175 32.600 0.135 0.000 1.342 154 M HN 0.460 nan 8.290 nan 0.000 0.405 155 W N 1.877 123.169 121.300 -0.013 0.000 2.407 155 W HA -0.160 4.499 4.660 -0.000 0.000 0.305 155 W C 1.967 178.482 176.519 -0.006 0.000 1.196 155 W CA 1.012 58.349 57.345 -0.012 0.000 1.311 155 W CB -0.135 29.319 29.460 -0.009 0.000 1.135 155 W HN 0.305 nan 8.180 nan 0.000 0.514 156 Q N 0.087 119.915 119.800 0.048 0.000 2.364 156 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 156 Q C 1.813 177.750 176.000 -0.105 0.000 0.977 156 Q CA 1.278 57.048 55.803 -0.054 0.000 0.885 156 Q CB -0.375 28.378 28.738 0.026 0.000 0.941 156 Q HN 0.548 nan 8.270 nan 0.000 0.464 157 Q N -0.407 119.344 119.800 -0.083 0.000 2.320 157 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 157 Q C -0.233 175.679 176.000 -0.147 0.000 0.910 157 Q CA 0.183 55.933 55.803 -0.087 0.000 0.946 157 Q CB 0.355 29.069 28.738 -0.041 0.000 1.062 157 Q HN 0.395 nan 8.270 nan 0.000 0.503 158 G N 2.035 110.678 108.800 -0.262 0.000 2.438 158 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.272 158 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.272 158 G C -1.008 173.744 174.900 -0.246 0.000 0.991 158 G CA 0.279 45.157 45.100 -0.370 0.000 1.348 158 G HN 0.266 nan 8.290 nan 0.000 0.483 159 L N 1.769 122.884 121.223 -0.181 0.000 2.438 159 L HA 0.795 5.135 4.340 -0.000 0.000 0.270 159 L C 0.770 177.725 176.870 0.142 0.000 0.972 159 L CA -0.043 54.768 54.840 -0.049 0.000 0.831 159 L CB 1.624 43.656 42.059 -0.045 0.000 1.273 159 L HN 0.948 nan 8.230 nan 0.000 0.405 160 G N 3.183 112.052 108.800 0.117 0.000 2.257 160 G HA2 0.252 4.212 3.960 -0.000 0.000 0.235 160 G HA3 0.252 4.212 3.960 -0.000 0.000 0.235 160 G C 1.001 176.056 174.900 0.259 0.000 1.225 160 G CA 0.264 45.507 45.100 0.239 0.000 0.878 160 G HN 1.234 nan 8.290 nan 0.000 0.505 161 A N 2.918 125.873 122.820 0.226 0.000 1.873 161 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 161 A C 2.798 180.345 177.584 -0.062 0.000 1.193 161 A CA 2.483 54.461 52.037 -0.098 0.000 0.629 161 A CB -0.815 17.845 19.000 -0.568 0.000 0.826 161 A HN 0.720 nan 8.150 nan 0.000 0.447 162 S N -1.230 114.477 115.700 0.011 0.000 2.368 162 S HA -0.298 4.172 4.470 -0.000 0.000 0.226 162 S C 1.838 176.465 174.600 0.045 0.000 1.044 162 S CA 1.880 60.093 58.200 0.023 0.000 1.062 162 S CB -0.722 62.514 63.200 0.059 0.000 0.931 162 S HN 0.865 nan 8.310 nan 0.000 0.440 163 H N 1.278 120.353 119.070 0.007 0.000 2.325 163 H HA -0.144 4.412 4.556 -0.000 0.000 0.293 163 H C 1.840 177.168 175.328 -0.001 0.000 1.106 163 H CA 2.187 58.241 56.048 0.011 0.000 1.247 163 H CB -0.401 29.377 29.762 0.028 0.000 1.359 163 H HN 0.392 nan 8.280 nan 0.000 0.488 164 I N 0.043 120.699 120.570 0.143 0.000 2.179 164 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 164 I C 2.585 178.686 176.117 -0.026 0.000 1.088 164 I CA 1.523 62.869 61.300 0.076 0.000 1.357 164 I CB -0.432 37.600 38.000 0.054 0.000 1.051 164 I HN 0.418 nan 8.210 nan 0.000 0.409 165 S N 0.221 115.887 115.700 -0.057 0.000 2.474 165 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 165 S C 1.929 176.489 174.600 -0.067 0.000 0.997 165 S CA 0.813 58.974 58.200 -0.065 0.000 0.949 165 S CB -0.307 62.851 63.200 -0.070 0.000 0.766 165 S HN 0.438 nan 8.310 nan 0.000 0.517 166 K N 1.364 121.706 120.400 -0.097 0.000 2.211 166 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 166 K C 0.849 177.368 176.600 -0.134 0.000 1.052 166 K CA 1.295 57.511 56.287 -0.119 0.000 0.973 166 K CB -0.101 32.306 32.500 -0.155 0.000 0.766 166 K HN 0.500 nan 8.250 nan 0.000 0.466 167 T N -0.076 114.383 114.554 -0.160 0.000 3.188 167 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 167 T C 0.977 175.646 174.700 -0.052 0.000 1.077 167 T CA 0.068 62.096 62.100 -0.121 0.000 0.967 167 T CB 0.183 68.968 68.868 -0.138 0.000 1.006 167 T HN 0.106 nan 8.240 nan 0.000 0.552 168 M N 0.677 120.250 119.600 -0.046 0.000 2.314 168 M HA 0.327 4.807 4.480 -0.000 0.000 0.383 168 M C -0.079 176.203 176.300 -0.029 0.000 0.984 168 M CA -0.188 55.096 55.300 -0.028 0.000 0.982 168 M CB 0.643 33.232 32.600 -0.018 0.000 1.745 168 M HN -0.044 nan 8.290 nan 0.000 0.600 169 N N 2.357 121.035 118.700 -0.038 0.000 2.721 169 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 169 N C -0.641 174.853 175.510 -0.026 0.000 1.072 169 N CA 1.177 54.208 53.050 -0.032 0.000 0.710 169 N CB -1.357 37.115 38.487 -0.026 0.000 0.993 169 N HN 0.566 nan 8.380 nan 0.000 0.547 170 I N -3.486 117.066 120.570 -0.030 0.000 2.822 170 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 170 I C 0.642 176.742 176.117 -0.029 0.000 1.011 170 I CA -1.164 60.120 61.300 -0.027 0.000 1.105 170 I CB 1.509 39.493 38.000 -0.028 0.000 1.291 170 I HN -0.030 nan 8.210 nan 0.000 0.474 171 A N 3.104 125.910 122.820 -0.023 0.000 2.440 171 A HA 0.283 4.603 4.320 -0.000 0.000 0.251 171 A C 1.294 178.861 177.584 -0.028 0.000 1.089 171 A CA -0.265 51.761 52.037 -0.018 0.000 0.779 171 A CB 0.350 19.345 19.000 -0.007 0.000 1.022 171 A HN 0.959 nan 8.150 nan 0.000 0.492 172 R N 1.536 122.024 120.500 -0.020 0.000 2.080 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 172 R C 2.532 178.832 176.300 0.000 0.000 1.137 172 R CA 2.166 58.245 56.100 -0.035 0.000 0.943 172 R CB -0.323 29.984 30.300 0.012 0.000 0.846 172 R HN 0.993 nan 8.270 nan 0.000 0.431 173 S N -0.446 115.290 115.700 0.061 0.000 2.392 173 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 173 S C 1.849 176.480 174.600 0.052 0.000 1.041 173 S CA 2.058 60.313 58.200 0.092 0.000 1.026 173 S CB -0.800 62.429 63.200 0.049 0.000 0.845 173 S HN 0.410 nan 8.310 nan 0.000 0.465 174 T N 2.444 116.999 114.554 0.002 0.000 2.622 174 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 174 T C 1.942 176.608 174.700 -0.056 0.000 1.047 174 T CA 1.633 63.721 62.100 -0.020 0.000 1.159 174 T CB -0.934 67.919 68.868 -0.026 0.000 0.863 174 T HN 0.329 nan 8.240 nan 0.000 0.422 175 V N 0.411 120.255 119.914 -0.117 0.000 2.233 175 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 175 V C 2.094 178.027 176.094 -0.267 0.000 1.063 175 V CA 1.938 64.102 62.300 -0.226 0.000 1.032 175 V CB -0.954 30.654 31.823 -0.359 0.000 0.645 175 V HN 0.554 nan 8.190 nan 0.000 0.446 176 Y N 0.168 120.365 120.300 -0.170 0.000 2.145 176 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 176 Y C 2.675 178.483 175.900 -0.153 0.000 1.145 176 Y CA 2.125 60.103 58.100 -0.203 0.000 1.148 176 Y CB -0.213 38.156 38.460 -0.153 0.000 0.981 176 Y HN 0.178 nan 8.280 nan 0.000 0.507 177 K N 0.159 120.595 120.400 0.059 0.000 2.009 177 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 177 K C 1.912 178.504 176.600 -0.013 0.000 1.049 177 K CA 1.813 58.110 56.287 0.016 0.000 0.929 177 K CB -0.527 31.979 32.500 0.011 0.000 0.714 177 K HN 0.069 nan 8.250 nan 0.000 0.440 178 V N 2.627 122.519 119.914 -0.035 0.000 2.220 178 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 178 V C 2.337 178.403 176.094 -0.047 0.000 1.056 178 V CA 2.408 64.684 62.300 -0.040 0.000 1.016 178 V CB -0.662 31.130 31.823 -0.051 0.000 0.639 178 V HN 0.585 nan 8.190 nan 0.000 0.446 179 I N -1.786 118.723 120.570 -0.101 0.000 2.546 179 I HA -0.131 4.039 4.170 -0.000 0.000 0.255 179 I C 2.169 178.249 176.117 -0.062 0.000 1.163 179 I CA 1.908 63.139 61.300 -0.117 0.000 1.457 179 I CB -0.711 37.086 38.000 -0.339 0.000 1.092 179 I HN 0.307 nan 8.210 nan 0.000 0.434 180 N N 1.195 119.869 118.700 -0.043 0.000 2.459 180 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 180 N C 1.689 177.198 175.510 -0.001 0.000 1.046 180 N CA 1.067 54.110 53.050 -0.013 0.000 0.904 180 N CB 0.223 38.705 38.487 -0.007 0.000 0.964 180 N HN 0.610 nan 8.380 nan 0.000 0.444 181 E N -0.646 119.552 120.200 -0.003 0.000 2.206 181 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 181 E C 0.202 176.809 176.600 0.012 0.000 0.935 181 E CA 0.095 56.498 56.400 0.004 0.000 0.875 181 E CB 0.350 30.051 29.700 0.003 0.000 0.841 181 E HN -0.035 nan 8.360 nan 0.000 0.477 182 S N 1.611 117.318 115.700 0.012 0.000 2.994 182 S HA 0.229 4.699 4.470 -0.000 0.000 0.247 182 S C -0.580 174.041 174.600 0.036 0.000 1.323 182 S CA -0.257 57.957 58.200 0.023 0.000 1.246 182 S CB -0.338 62.876 63.200 0.022 0.000 0.994 182 S HN 0.180 nan 8.310 nan 0.000 0.484 183 N N 0.000 118.721 118.700 0.035 0.000 1.763 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 183 N CA 0.000 53.077 53.050 0.045 0.000 0.885 183 N CB 0.000 38.526 38.487 0.064 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667