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 3izs_1_T DATA FIRST_RESID 1 DATA SEQUENCE MANLRTQKRL AASVVGVGKR KVWLDPNETS EIAQANSRNA IRKLVKNGTI DATA SEQUENCE VKKAVTVHSK SRTRAHAQSK REGRHSGYGK RKGTREARLP SQVVWIRRLR DATA SEQUENCE VLRRLLAKYR DAGKIDKHLY HVLYKESKGN AFKHKRALVE HIIQAKADAQ DATA SEQUENCE REKALNEEAE ARRLKNRAAR DRRAQRVAEK RDALLKEDA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 2.490 125.312 122.820 0.004 0.000 2.381 2 A HA 0.827 5.147 4.320 0.000 0.000 0.299 2 A C -1.068 176.518 177.584 0.003 0.000 1.049 2 A CA -0.751 51.288 52.037 0.004 0.000 0.715 2 A CB 1.276 20.280 19.000 0.006 0.000 1.222 2 A HN 0.750 nan 8.150 nan 0.000 0.428 3 N N 3.076 121.777 118.700 0.001 0.000 2.485 3 N HA 0.322 5.062 4.740 0.000 0.000 0.243 3 N C -0.098 175.411 175.510 -0.001 0.000 0.987 3 N CA -0.218 52.832 53.050 -0.001 0.000 0.940 3 N CB 1.595 40.081 38.487 -0.002 0.000 1.122 3 N HN 0.616 nan 8.380 nan 0.000 0.509 4 L N 1.749 122.971 121.223 -0.001 0.000 2.693 4 L HA 0.215 4.555 4.340 0.000 0.000 0.235 4 L C 2.001 178.866 176.870 -0.009 0.000 1.127 4 L CA 0.025 54.864 54.840 -0.002 0.000 0.914 4 L CB 0.199 42.260 42.059 0.004 0.000 1.193 4 L HN 0.295 nan 8.230 nan 0.000 0.502 5 R N 0.080 120.573 120.500 -0.011 0.000 2.075 5 R HA -0.107 4.233 4.340 0.000 0.000 0.232 5 R C 2.374 178.663 176.300 -0.019 0.000 1.126 5 R CA 1.929 58.019 56.100 -0.017 0.000 0.963 5 R CB -0.550 29.742 30.300 -0.014 0.000 0.858 5 R HN 0.406 nan 8.270 nan 0.000 0.435 6 T N -1.120 113.426 114.554 -0.014 0.000 2.904 6 T HA -0.104 4.246 4.350 0.000 0.000 0.267 6 T C 1.808 176.499 174.700 -0.014 0.000 1.059 6 T CA 0.791 62.883 62.100 -0.013 0.000 1.137 6 T CB -0.068 68.794 68.868 -0.008 0.000 0.879 6 T HN 0.074 nan 8.240 nan 0.000 0.467 7 Q N 1.373 121.165 119.800 -0.012 0.000 2.124 7 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 7 Q C 2.373 178.360 176.000 -0.021 0.000 0.977 7 Q CA 1.392 57.187 55.803 -0.013 0.000 0.850 7 Q CB -0.309 28.425 28.738 -0.006 0.000 0.901 7 Q HN 0.605 nan 8.270 nan 0.000 0.429 8 K N 0.124 120.506 120.400 -0.031 0.000 2.063 8 K HA -0.161 4.160 4.320 0.000 0.000 0.208 8 K C 2.108 178.680 176.600 -0.047 0.000 1.048 8 K CA 1.432 57.690 56.287 -0.049 0.000 0.928 8 K CB -0.163 32.302 32.500 -0.058 0.000 0.713 8 K HN 0.124 nan 8.250 nan 0.000 0.442 9 R N 0.786 121.266 120.500 -0.035 0.000 2.073 9 R HA -0.064 4.276 4.340 0.000 0.000 0.234 9 R C 2.397 178.681 176.300 -0.027 0.000 1.134 9 R CA 1.252 57.333 56.100 -0.031 0.000 0.952 9 R CB -0.447 29.839 30.300 -0.024 0.000 0.850 9 R HN 0.152 nan 8.270 nan 0.000 0.433 10 L N 0.037 121.247 121.223 -0.021 0.000 2.056 10 L HA -0.056 4.284 4.340 0.000 0.000 0.207 10 L C 2.709 179.569 176.870 -0.017 0.000 1.078 10 L CA 1.106 55.936 54.840 -0.016 0.000 0.749 10 L CB -0.675 41.377 42.059 -0.011 0.000 0.901 10 L HN 0.219 nan 8.230 nan 0.000 0.433 11 A N 0.432 123.239 122.820 -0.021 0.000 1.902 11 A HA -0.136 4.184 4.320 0.000 0.000 0.217 11 A C 2.587 180.154 177.584 -0.029 0.000 1.181 11 A CA 1.688 53.713 52.037 -0.021 0.000 0.623 11 A CB -0.672 18.314 19.000 -0.024 0.000 0.818 11 A HN 0.384 nan 8.150 nan 0.000 0.443 12 A N 0.377 123.172 122.820 -0.041 0.000 1.883 12 A HA -0.088 4.232 4.320 0.000 0.000 0.217 12 A C 2.126 179.692 177.584 -0.030 0.000 1.186 12 A CA 2.071 54.080 52.037 -0.046 0.000 0.624 12 A CB -0.907 18.060 19.000 -0.054 0.000 0.822 12 A HN 1.053 nan 8.150 nan 0.000 0.444 13 S N -1.537 114.149 115.700 -0.023 0.000 2.677 13 S HA 0.425 4.895 4.470 0.000 0.000 0.246 13 S C 0.492 175.086 174.600 -0.011 0.000 1.005 13 S CA 0.353 58.544 58.200 -0.016 0.000 1.062 13 S CB 0.580 63.771 63.200 -0.015 0.000 0.778 13 S HN 0.242 nan 8.310 nan 0.000 0.461 14 V N -0.477 119.432 119.914 -0.009 0.000 3.309 14 V HA 0.142 4.262 4.120 0.000 0.000 0.268 14 V C 1.019 177.113 176.094 -0.000 0.000 1.631 14 V CA 0.193 62.490 62.300 -0.004 0.000 1.018 14 V CB 1.124 32.945 31.823 -0.003 0.000 0.841 14 V HN 0.459 nan 8.190 nan 0.000 0.418 15 V N 0.426 120.340 119.914 -0.001 0.000 3.621 15 V HA 0.443 4.563 4.120 0.000 0.000 0.285 15 V C 1.492 177.587 176.094 0.001 0.000 1.346 15 V CA 0.737 63.039 62.300 0.004 0.000 1.104 15 V CB -0.068 31.761 31.823 0.011 0.000 0.913 15 V HN 0.636 nan 8.190 nan 0.000 0.432 16 G N 1.787 110.584 108.800 -0.005 0.000 2.333 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.296 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.296 16 G C -0.121 174.775 174.900 -0.008 0.000 1.059 16 G CA 0.579 45.675 45.100 -0.006 0.000 1.050 16 G HN 1.270 nan 8.290 nan 0.000 0.508 17 V N -3.400 116.504 119.914 -0.016 0.000 3.236 17 V HA 0.904 5.024 4.120 0.000 0.000 0.287 17 V C 0.915 176.984 176.094 -0.041 0.000 1.491 17 V CA -0.524 61.764 62.300 -0.020 0.000 1.037 17 V CB 0.825 32.643 31.823 -0.008 0.000 1.160 17 V HN 1.574 nan 8.190 nan 0.000 0.453 18 G N 0.333 109.099 108.800 -0.055 0.000 2.750 18 G HA2 0.331 4.291 3.960 0.000 0.000 0.250 18 G HA3 0.331 4.291 3.960 0.000 0.000 0.250 18 G C 0.232 175.057 174.900 -0.125 0.000 1.230 18 G CA -0.021 45.031 45.100 -0.080 0.000 0.883 18 G HN 0.975 nan 8.290 nan 0.000 0.573 19 K N -0.694 119.625 120.400 -0.135 0.000 2.387 19 K HA 0.171 4.491 4.320 0.000 0.000 0.198 19 K C 1.273 177.727 176.600 -0.243 0.000 1.022 19 K CA 0.113 56.304 56.287 -0.160 0.000 1.128 19 K CB 0.651 33.087 32.500 -0.108 0.000 0.853 19 K HN 0.165 nan 8.250 nan 0.000 0.523 20 R N -0.120 120.188 120.500 -0.319 0.000 2.565 20 R HA 0.185 4.525 4.340 0.000 0.000 0.347 20 R C 0.875 176.658 176.300 -0.863 0.000 1.010 20 R CA 0.096 55.903 56.100 -0.489 0.000 1.126 20 R CB 0.567 30.687 30.300 -0.299 0.000 1.331 20 R HN -0.124 nan 8.270 nan 0.000 0.552 21 K N -0.600 119.393 120.400 -0.678 0.000 2.435 21 K HA 0.291 4.611 4.320 0.000 0.000 0.199 21 K C 0.040 176.274 176.600 -0.610 0.000 1.153 21 K CA 0.188 56.159 56.287 -0.526 0.000 0.974 21 K CB 1.030 33.415 32.500 -0.192 0.000 0.997 21 K HN -0.118 nan 8.250 nan 0.000 0.547 22 V N 2.641 122.238 119.914 -0.529 0.000 2.488 22 V HA 0.083 4.203 4.120 0.000 0.000 0.277 22 V C -0.898 174.903 176.094 -0.487 0.000 1.046 22 V CA -0.236 61.870 62.300 -0.322 0.000 0.986 22 V CB 0.073 31.775 31.823 -0.201 0.000 0.989 22 V HN 0.116 nan 8.190 nan 0.000 0.475 23 W N 5.432 126.732 121.300 0.001 0.000 2.785 23 W HA 0.763 5.423 4.660 0.000 0.000 0.333 23 W C -0.837 175.682 176.519 0.001 0.000 1.062 23 W CA -0.631 56.714 57.345 0.001 0.000 1.233 23 W CB 1.236 30.696 29.460 0.000 0.000 1.413 23 W HN 0.267 nan 8.180 nan 0.000 0.489 24 L N 3.346 124.695 121.223 0.211 0.000 2.362 24 L HA 0.425 4.765 4.340 0.000 0.000 0.275 24 L C -0.285 176.650 176.870 0.107 0.000 0.998 24 L CA -1.147 53.766 54.840 0.120 0.000 0.820 24 L CB 1.273 43.374 42.059 0.071 0.000 1.270 24 L HN 0.271 nan 8.230 nan 0.000 0.415 25 D N 4.099 124.544 120.400 0.075 0.000 2.400 25 D HA 0.097 4.737 4.640 0.000 0.000 0.238 25 D C -1.686 174.639 176.300 0.043 0.000 1.157 25 D CA -0.951 53.079 54.000 0.051 0.000 0.889 25 D CB 0.773 41.593 40.800 0.034 0.000 1.199 25 D HN 0.366 nan 8.370 nan 0.000 0.436 26 P HA 0.175 nan 4.420 nan 0.000 0.269 26 P C 0.170 177.482 177.300 0.021 0.000 1.478 26 P CA -0.044 63.074 63.100 0.030 0.000 1.045 26 P CB 0.692 32.409 31.700 0.027 0.000 1.512 27 N N 0.626 119.338 118.700 0.018 0.000 2.436 27 N HA 0.011 4.751 4.740 0.000 0.000 0.178 27 N C 1.194 176.713 175.510 0.014 0.000 1.026 27 N CA 0.792 53.850 53.050 0.014 0.000 0.880 27 N CB 0.200 38.694 38.487 0.011 0.000 1.061 27 N HN 0.285 nan 8.380 nan 0.000 0.434 28 E N 1.007 121.217 120.200 0.018 0.000 2.494 28 E HA -0.010 4.340 4.350 0.000 0.000 0.193 28 E C 1.311 177.922 176.600 0.017 0.000 1.074 28 E CA 0.213 56.623 56.400 0.017 0.000 0.867 28 E CB -0.003 29.709 29.700 0.019 0.000 0.924 28 E HN 0.433 nan 8.360 nan 0.000 0.502 29 T N -0.256 114.309 114.554 0.018 0.000 2.653 29 T HA -0.300 4.050 4.350 0.000 0.000 0.268 29 T C 2.228 176.935 174.700 0.013 0.000 1.035 29 T CA 1.904 64.014 62.100 0.017 0.000 1.154 29 T CB -0.604 68.275 68.868 0.017 0.000 0.862 29 T HN 0.236 nan 8.240 nan 0.000 0.441 30 S N 2.097 117.803 115.700 0.011 0.000 2.359 30 S HA -0.184 4.286 4.470 0.000 0.000 0.224 30 S C 2.039 176.644 174.600 0.008 0.000 1.035 30 S CA 1.338 59.543 58.200 0.008 0.000 1.018 30 S CB -0.653 62.552 63.200 0.007 0.000 0.876 30 S HN 0.719 nan 8.310 nan 0.000 0.448 31 E N 1.185 121.390 120.200 0.009 0.000 2.106 31 E HA 0.000 4.350 4.350 0.000 0.000 0.192 31 E C 2.122 178.727 176.600 0.009 0.000 0.984 31 E CA 1.269 57.674 56.400 0.008 0.000 0.806 31 E CB -0.394 29.312 29.700 0.009 0.000 0.750 31 E HN 0.596 nan 8.360 nan 0.000 0.458 32 I N 1.319 121.895 120.570 0.010 0.000 2.286 32 I HA -0.258 3.912 4.170 0.000 0.000 0.248 32 I C 2.592 178.713 176.117 0.007 0.000 1.115 32 I CA 0.879 62.185 61.300 0.010 0.000 1.392 32 I CB -0.387 37.622 38.000 0.014 0.000 1.065 32 I HN 0.065 nan 8.210 nan 0.000 0.418 33 A N 0.526 123.350 122.820 0.007 0.000 1.940 33 A HA -0.259 4.061 4.320 0.000 0.000 0.219 33 A C 2.268 179.854 177.584 0.004 0.000 1.176 33 A CA 1.613 53.652 52.037 0.005 0.000 0.631 33 A CB -0.597 18.406 19.000 0.005 0.000 0.814 33 A HN 0.507 nan 8.150 nan 0.000 0.446 34 Q N -0.105 119.697 119.800 0.004 0.000 2.124 34 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 34 Q C 1.190 177.192 176.000 0.003 0.000 0.977 34 Q CA 0.510 56.315 55.803 0.004 0.000 0.850 34 Q CB -0.533 28.207 28.738 0.004 0.000 0.901 34 Q HN 0.632 nan 8.270 nan 0.000 0.429 35 A N 1.620 124.442 122.820 0.004 0.000 2.545 35 A HA -0.016 4.304 4.320 0.000 0.000 0.253 35 A C 0.235 177.819 177.584 0.001 0.000 1.074 35 A CA 0.116 52.155 52.037 0.003 0.000 0.760 35 A CB 0.067 19.069 19.000 0.004 0.000 1.005 35 A HN 0.227 nan 8.150 nan 0.000 0.506 36 N N -0.039 118.662 118.700 0.001 0.000 2.193 36 N HA 0.106 4.846 4.740 0.000 0.000 0.210 36 N C -0.484 175.025 175.510 -0.001 0.000 1.215 36 N CA 0.793 53.842 53.050 -0.001 0.000 0.901 36 N CB 0.622 39.109 38.487 -0.000 0.000 1.060 36 N HN 0.697 nan 8.380 nan 0.000 0.508 37 S N -0.929 114.771 115.700 -0.001 0.000 2.548 37 S HA 0.502 4.972 4.470 0.000 0.000 0.286 37 S C 0.700 175.299 174.600 -0.001 0.000 1.098 37 S CA -0.787 57.412 58.200 -0.001 0.000 0.930 37 S CB 2.761 65.961 63.200 -0.000 0.000 1.070 37 S HN -0.168 nan 8.310 nan 0.000 0.480 38 R N 1.621 122.120 120.500 -0.002 0.000 2.115 38 R HA 0.006 4.346 4.340 0.000 0.000 0.230 38 R C 1.373 177.673 176.300 0.000 0.000 1.111 38 R CA 0.970 57.069 56.100 -0.002 0.000 0.976 38 R CB -0.922 29.377 30.300 -0.002 0.000 0.870 38 R HN 0.696 nan 8.270 nan 0.000 0.445 39 N N 0.852 119.552 118.700 0.000 0.000 2.166 39 N HA -0.124 4.616 4.740 0.000 0.000 0.186 39 N C 1.681 177.192 175.510 0.002 0.000 1.019 39 N CA 1.415 54.466 53.050 0.001 0.000 0.856 39 N CB -0.037 38.450 38.487 0.001 0.000 0.993 39 N HN 0.183 nan 8.380 nan 0.000 0.426 40 A N 1.444 124.265 122.820 0.002 0.000 1.898 40 A HA -0.019 4.301 4.320 0.000 0.000 0.216 40 A C 2.286 179.872 177.584 0.005 0.000 1.181 40 A CA 0.743 52.782 52.037 0.004 0.000 0.620 40 A CB -0.544 18.458 19.000 0.003 0.000 0.819 40 A HN 0.153 nan 8.150 nan 0.000 0.442 41 I N -0.903 119.670 120.570 0.004 0.000 2.286 41 I HA -0.245 3.925 4.170 0.000 0.000 0.248 41 I C 2.734 178.855 176.117 0.007 0.000 1.115 41 I CA 1.142 62.445 61.300 0.005 0.000 1.392 41 I CB -0.274 37.727 38.000 0.002 0.000 1.065 41 I HN 0.283 nan 8.210 nan 0.000 0.418 42 R N 0.797 121.300 120.500 0.005 0.000 2.096 42 R HA -0.153 4.188 4.340 0.000 0.000 0.235 42 R C 2.267 178.572 176.300 0.008 0.000 1.127 42 R CA 1.233 57.337 56.100 0.007 0.000 0.968 42 R CB -0.173 30.130 30.300 0.005 0.000 0.861 42 R HN 0.335 nan 8.270 nan 0.000 0.440 43 K N 0.526 120.931 120.400 0.007 0.000 2.057 43 K HA -0.124 4.196 4.320 0.000 0.000 0.207 43 K C 2.064 178.670 176.600 0.010 0.000 1.049 43 K CA 1.233 57.525 56.287 0.008 0.000 0.931 43 K CB -0.144 32.360 32.500 0.006 0.000 0.714 43 K HN 0.139 nan 8.250 nan 0.000 0.440 44 L N 0.570 121.800 121.223 0.011 0.000 2.093 44 L HA -0.160 4.180 4.340 0.000 0.000 0.208 44 L C 2.300 179.181 176.870 0.018 0.000 1.085 44 L CA 0.667 55.516 54.840 0.014 0.000 0.755 44 L CB -0.397 41.671 42.059 0.015 0.000 0.904 44 L HN -0.016 nan 8.230 nan 0.000 0.435 45 V N -0.019 119.906 119.914 0.018 0.000 2.407 45 V HA -0.297 3.823 4.120 0.000 0.000 0.248 45 V C 2.482 178.588 176.094 0.020 0.000 1.055 45 V CA 1.730 64.043 62.300 0.021 0.000 1.049 45 V CB -0.519 31.316 31.823 0.019 0.000 0.662 45 V HN 0.422 nan 8.190 nan 0.000 0.455 46 K N 0.237 120.646 120.400 0.015 0.000 2.057 46 K HA -0.125 4.195 4.320 0.000 0.000 0.207 46 K C 1.783 178.391 176.600 0.013 0.000 1.049 46 K CA 1.500 57.795 56.287 0.013 0.000 0.931 46 K CB -0.227 32.279 32.500 0.010 0.000 0.714 46 K HN 0.447 nan 8.250 nan 0.000 0.440 47 N N -0.460 118.248 118.700 0.014 0.000 2.467 47 N HA -0.013 4.727 4.740 0.000 0.000 0.184 47 N C 0.948 176.468 175.510 0.016 0.000 1.106 47 N CA 1.058 54.116 53.050 0.013 0.000 0.892 47 N CB 0.950 39.445 38.487 0.012 0.000 0.969 47 N HN 0.391 nan 8.380 nan 0.000 0.454 48 G N 0.460 109.273 108.800 0.020 0.000 2.141 48 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 48 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 48 G C 1.171 176.090 174.900 0.031 0.000 0.982 48 G CA 1.097 46.212 45.100 0.025 0.000 0.662 48 G HN 0.466 nan 8.290 nan 0.000 0.527 49 T N -1.521 113.051 114.554 0.030 0.000 2.857 49 T HA 0.311 4.661 4.350 0.000 0.000 0.266 49 T C 1.270 176.000 174.700 0.050 0.000 1.048 49 T CA 1.229 63.350 62.100 0.034 0.000 1.139 49 T CB 0.136 69.020 68.868 0.027 0.000 0.874 49 T HN 0.574 nan 8.240 nan 0.000 0.455 50 I N 1.763 122.362 120.570 0.049 0.000 2.354 50 I HA 0.595 4.766 4.170 0.000 0.000 0.292 50 I C -1.019 175.143 176.117 0.074 0.000 0.989 50 I CA -1.082 60.255 61.300 0.062 0.000 1.188 50 I CB 1.988 40.012 38.000 0.040 0.000 1.342 50 I HN 0.000 nan 8.210 nan 0.000 0.457 51 V N 6.005 125.991 119.914 0.120 0.000 3.012 51 V HA 0.316 4.436 4.120 0.000 0.000 0.307 51 V C -0.621 175.611 176.094 0.229 0.000 1.166 51 V CA -0.982 61.400 62.300 0.137 0.000 0.974 51 V CB 2.798 34.687 31.823 0.109 0.000 1.040 51 V HN 0.621 nan 8.190 nan 0.000 0.428 52 K N 3.459 123.969 120.400 0.184 0.000 2.281 52 K HA 0.470 4.790 4.320 0.000 0.000 0.272 52 K C -0.554 176.213 176.600 0.277 0.000 1.048 52 K CA -0.633 55.800 56.287 0.243 0.000 0.898 52 K CB 1.304 33.868 32.500 0.106 0.000 1.128 52 K HN 0.513 nan 8.250 nan 0.000 0.460 53 K N 1.465 122.138 120.400 0.455 0.000 2.436 53 K HA 0.021 4.342 4.320 0.000 0.000 0.275 53 K C 1.001 177.774 176.600 0.288 0.000 0.999 53 K CA -0.228 56.236 56.287 0.294 0.000 0.980 53 K CB 0.800 33.333 32.500 0.055 0.000 0.919 53 K HN 0.633 nan 8.250 nan 0.000 0.484 54 A N 3.140 126.054 122.820 0.156 0.000 1.825 54 A HA 0.043 4.363 4.320 0.000 0.000 0.214 54 A C 0.394 178.057 177.584 0.131 0.000 1.206 54 A CA 1.358 53.471 52.037 0.127 0.000 0.609 54 A CB -0.074 18.981 19.000 0.091 0.000 0.851 54 A HN 0.522 nan 8.150 nan 0.000 0.445 55 V N -3.137 116.843 119.914 0.110 0.000 2.303 55 V HA 0.056 4.176 4.120 0.000 0.000 0.318 55 V C -0.029 176.092 176.094 0.045 0.000 1.769 55 V CA -0.796 61.564 62.300 0.100 0.000 0.794 55 V CB -0.394 31.511 31.823 0.137 0.000 1.214 55 V HN 1.069 nan 8.190 nan 0.000 0.262 56 T N 0.125 114.693 114.554 0.024 0.000 2.939 56 T HA 0.451 4.801 4.350 0.000 0.000 0.319 56 T C 0.362 175.037 174.700 -0.041 0.000 1.082 56 T CA 0.320 62.419 62.100 -0.003 0.000 1.133 56 T CB 0.732 69.597 68.868 -0.005 0.000 1.019 56 T HN 1.388 nan 8.240 nan 0.000 0.548 57 V N 1.922 121.815 119.914 -0.035 0.000 4.219 57 V HA 0.361 4.481 4.120 0.000 0.000 0.275 57 V C 1.499 177.497 176.094 -0.160 0.000 1.240 57 V CA -0.864 61.415 62.300 -0.036 0.000 0.821 57 V CB -0.042 31.819 31.823 0.062 0.000 1.250 57 V HN 0.925 nan 8.190 nan 0.000 0.428 58 H N 0.591 119.663 119.070 0.002 0.000 2.681 58 H HA 0.398 4.954 4.556 0.000 0.000 0.206 58 H C 0.391 175.717 175.328 -0.003 0.000 1.531 58 H CA 0.945 56.993 56.048 0.000 0.000 1.575 58 H CB 0.853 30.613 29.762 -0.003 0.000 1.559 58 H HN 0.741 nan 8.280 nan 0.000 0.804 59 S N -1.462 114.297 115.700 0.099 0.000 4.526 59 S HA 0.071 4.541 4.470 0.000 0.000 0.056 59 S C 0.054 174.685 174.600 0.050 0.000 0.859 59 S CA -0.486 57.738 58.200 0.040 0.000 0.900 59 S CB -0.712 62.498 63.200 0.016 0.000 0.563 59 S HN 0.481 nan 8.310 nan 0.000 0.784 60 K N 1.438 121.874 120.400 0.060 0.000 2.380 60 K HA 0.203 4.523 4.320 0.000 0.000 0.198 60 K C 1.876 178.458 176.600 -0.030 0.000 1.070 60 K CA 0.771 57.068 56.287 0.017 0.000 1.040 60 K CB 0.335 32.845 32.500 0.016 0.000 0.903 60 K HN 0.460 nan 8.250 nan 0.000 0.549 61 S N 1.545 117.228 115.700 -0.028 0.000 2.368 61 S HA -0.092 4.378 4.470 0.000 0.000 0.224 61 S C 2.033 176.559 174.600 -0.122 0.000 1.029 61 S CA 0.506 58.672 58.200 -0.057 0.000 0.988 61 S CB -0.178 63.003 63.200 -0.031 0.000 0.838 61 S HN 0.191 nan 8.310 nan 0.000 0.462 62 R N 1.180 121.579 120.500 -0.169 0.000 2.081 62 R HA -0.068 4.273 4.340 0.000 0.000 0.235 62 R C 2.927 178.830 176.300 -0.661 0.000 1.131 62 R CA 1.814 57.690 56.100 -0.373 0.000 0.960 62 R CB -1.053 29.061 30.300 -0.311 0.000 0.856 62 R HN 0.797 nan 8.270 nan 0.000 0.436 63 T N -1.026 113.303 114.554 -0.375 0.000 2.777 63 T HA -0.132 4.218 4.350 0.000 0.000 0.266 63 T C 1.930 176.539 174.700 -0.153 0.000 1.040 63 T CA 0.887 62.856 62.100 -0.219 0.000 1.141 63 T CB -0.168 68.681 68.868 -0.031 0.000 0.868 63 T HN 0.202 nan 8.240 nan 0.000 0.444 64 R N 1.170 121.593 120.500 -0.128 0.000 2.105 64 R HA 0.114 4.454 4.340 0.000 0.000 0.239 64 R C 2.933 179.180 176.300 -0.089 0.000 1.135 64 R CA 1.339 57.389 56.100 -0.082 0.000 0.967 64 R CB -0.640 29.617 30.300 -0.072 0.000 0.861 64 R HN 0.578 nan 8.270 nan 0.000 0.442 65 A N 0.478 123.205 122.820 -0.155 0.000 1.968 65 A HA -0.130 4.190 4.320 0.000 0.000 0.217 65 A C 1.545 179.092 177.584 -0.062 0.000 1.169 65 A CA 1.121 53.087 52.037 -0.118 0.000 0.638 65 A CB -0.413 18.499 19.000 -0.147 0.000 0.812 65 A HN 0.254 nan 8.150 nan 0.000 0.446 66 H N -0.009 119.014 119.070 -0.078 0.000 2.357 66 H HA 0.040 4.596 4.556 0.000 0.000 0.301 66 H C 2.520 177.784 175.328 -0.106 0.000 1.082 66 H CA 1.212 57.185 56.048 -0.125 0.000 1.342 66 H CB -0.815 28.885 29.762 -0.103 0.000 1.389 66 H HN 0.493 nan 8.280 nan 0.000 0.511 67 A N 1.005 123.857 122.820 0.053 0.000 1.933 67 A HA -0.187 4.133 4.320 0.000 0.000 0.218 67 A C 2.299 179.882 177.584 -0.002 0.000 1.175 67 A CA 1.515 53.562 52.037 0.017 0.000 0.628 67 A CB -0.488 18.517 19.000 0.009 0.000 0.814 67 A HN 0.430 nan 8.150 nan 0.000 0.444 68 Q N -0.033 119.760 119.800 -0.011 0.000 2.291 68 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 68 Q C 1.924 177.916 176.000 -0.013 0.000 0.970 68 Q CA 1.356 57.151 55.803 -0.014 0.000 0.876 68 Q CB -0.116 28.610 28.738 -0.020 0.000 0.935 68 Q HN 0.811 nan 8.270 nan 0.000 0.455 69 S N -0.844 114.845 115.700 -0.019 0.000 2.605 69 S HA 0.136 4.606 4.470 0.000 0.000 0.217 69 S C 1.019 175.601 174.600 -0.031 0.000 0.958 69 S CA -0.150 58.032 58.200 -0.030 0.000 0.919 69 S CB 0.339 63.507 63.200 -0.053 0.000 0.780 69 S HN 0.115 nan 8.310 nan 0.000 0.507 70 K N 0.367 120.756 120.400 -0.018 0.000 2.478 70 K HA 0.348 4.668 4.320 0.000 0.000 0.205 70 K C 1.471 178.071 176.600 0.001 0.000 1.033 70 K CA -0.324 55.960 56.287 -0.005 0.000 1.091 70 K CB 0.489 32.986 32.500 -0.004 0.000 0.844 70 K HN 0.257 nan 8.250 nan 0.000 0.507 71 R N 1.280 121.779 120.500 -0.001 0.000 2.094 71 R HA 0.012 4.352 4.340 0.000 0.000 0.214 71 R C 0.016 176.316 176.300 0.001 0.000 1.174 71 R CA 0.837 56.937 56.100 -0.001 0.000 0.919 71 R CB -0.111 30.187 30.300 -0.003 0.000 0.795 71 R HN 0.127 nan 8.270 nan 0.000 0.465 72 E N -0.141 120.061 120.200 0.002 0.000 2.513 72 E HA -0.225 4.125 4.350 0.000 0.000 0.257 72 E C 0.560 177.168 176.600 0.013 0.000 1.098 72 E CA 0.001 56.405 56.400 0.006 0.000 0.752 72 E CB -1.795 27.908 29.700 0.004 0.000 1.324 72 E HN 0.725 nan 8.360 nan 0.000 0.403 73 G N 1.096 109.903 108.800 0.013 0.000 2.648 73 G HA2 -0.453 3.507 3.960 0.000 0.000 0.357 73 G HA3 -0.453 3.507 3.960 0.000 0.000 0.357 73 G C 0.144 175.065 174.900 0.034 0.000 1.342 73 G CA 1.120 46.230 45.100 0.017 0.000 0.978 73 G HN 0.543 nan 8.290 nan 0.000 0.532 74 R N -2.020 118.511 120.500 0.053 0.000 3.090 74 R HA -0.219 4.121 4.340 0.000 0.000 0.623 74 R C 0.620 177.028 176.300 0.180 0.000 0.950 74 R CA 0.939 57.111 56.100 0.119 0.000 1.854 74 R CB -1.113 29.303 30.300 0.194 0.000 1.842 74 R HN 1.637 nan 8.270 nan 0.000 0.606 75 H N -1.800 117.258 119.070 -0.021 0.000 2.770 75 H HA -0.141 4.415 4.556 0.000 0.000 0.309 75 H C 0.015 175.324 175.328 -0.032 0.000 1.206 75 H CA 1.292 57.322 56.048 -0.030 0.000 1.147 75 H CB -1.420 28.316 29.762 -0.044 0.000 1.422 75 H HN 0.674 nan 8.280 nan 0.000 0.420 76 S N -2.663 113.046 115.700 0.014 0.000 3.067 76 S HA 0.362 4.832 4.470 0.000 0.000 0.253 76 S C 1.230 175.789 174.600 -0.069 0.000 0.942 76 S CA -0.235 57.952 58.200 -0.021 0.000 1.197 76 S CB 0.487 63.676 63.200 -0.018 0.000 1.143 76 S HN 0.678 nan 8.310 nan 0.000 0.638 77 G N 0.835 109.596 108.800 -0.065 0.000 2.750 77 G HA2 0.287 4.247 3.960 0.000 0.000 0.250 77 G HA3 0.287 4.247 3.960 0.000 0.000 0.250 77 G C 0.312 175.187 174.900 -0.041 0.000 1.230 77 G CA -0.175 44.891 45.100 -0.057 0.000 0.883 77 G HN 0.244 nan 8.290 nan 0.000 0.573 78 Y N 0.802 121.083 120.300 -0.031 0.000 2.145 78 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 78 Y C 2.962 178.844 175.900 -0.031 0.000 1.145 78 Y CA 1.924 60.008 58.100 -0.025 0.000 1.148 78 Y CB -0.464 37.984 38.460 -0.020 0.000 0.981 78 Y HN 0.542 nan 8.280 nan 0.000 0.507 79 G N -0.315 108.568 108.800 0.139 0.000 2.421 79 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 79 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 79 G C 1.620 176.528 174.900 0.013 0.000 1.171 79 G CA 1.131 46.259 45.100 0.048 0.000 0.775 79 G HN 0.228 nan 8.290 nan 0.000 0.543 80 K N 0.534 120.924 120.400 -0.016 0.000 2.026 80 K HA 0.013 4.333 4.320 0.000 0.000 0.208 80 K C 2.644 179.234 176.600 -0.016 0.000 1.048 80 K CA 0.934 57.198 56.287 -0.038 0.000 0.929 80 K CB -0.309 32.145 32.500 -0.076 0.000 0.713 80 K HN 0.234 nan 8.250 nan 0.000 0.439 81 R N 1.267 121.758 120.500 -0.014 0.000 2.140 81 R HA -0.141 4.199 4.340 0.000 0.000 0.250 81 R C 0.332 176.627 176.300 -0.009 0.000 1.150 81 R CA 0.928 57.018 56.100 -0.018 0.000 0.966 81 R CB -0.753 29.529 30.300 -0.031 0.000 0.869 81 R HN 0.047 nan 8.270 nan 0.000 0.445 82 K N 0.807 121.207 120.400 -0.001 0.000 2.534 82 K HA -0.163 4.157 4.320 0.000 0.000 0.260 82 K C 0.683 177.282 176.600 -0.002 0.000 1.026 82 K CA 0.970 57.258 56.287 0.002 0.000 1.101 82 K CB -0.178 32.325 32.500 0.003 0.000 0.759 82 K HN 0.380 nan 8.250 nan 0.000 0.454 83 G N 2.484 111.283 108.800 -0.002 0.000 2.825 83 G HA2 -0.041 3.919 3.960 0.000 0.000 0.241 83 G HA3 -0.041 3.919 3.960 0.000 0.000 0.241 83 G C -0.122 174.775 174.900 -0.006 0.000 1.239 83 G CA -0.408 44.690 45.100 -0.003 0.000 0.859 83 G HN 0.592 nan 8.290 nan 0.000 0.598 84 T N -0.381 114.170 114.554 -0.005 0.000 2.701 84 T HA 0.069 4.420 4.350 0.000 0.000 0.303 84 T C 1.901 176.595 174.700 -0.010 0.000 1.030 84 T CA -0.071 62.027 62.100 -0.003 0.000 1.010 84 T CB 0.762 69.629 68.868 -0.002 0.000 1.007 84 T HN 0.600 nan 8.240 nan 0.000 0.532 85 R N 0.443 120.939 120.500 -0.007 0.000 2.103 85 R HA -0.136 4.204 4.340 0.000 0.000 0.242 85 R C 1.453 177.733 176.300 -0.032 0.000 1.142 85 R CA 1.551 57.641 56.100 -0.018 0.000 0.960 85 R CB 0.021 30.315 30.300 -0.010 0.000 0.858 85 R HN 0.542 nan 8.270 nan 0.000 0.439 86 E N -0.935 119.249 120.200 -0.027 0.000 2.474 86 E HA 0.048 4.398 4.350 0.000 0.000 0.195 86 E C 1.131 177.710 176.600 -0.035 0.000 1.039 86 E CA 0.512 56.889 56.400 -0.038 0.000 0.881 86 E CB 0.960 30.643 29.700 -0.029 0.000 0.970 86 E HN 0.413 nan 8.360 nan 0.000 0.486 87 A N 1.061 123.866 122.820 -0.026 0.000 2.072 87 A HA -0.032 4.288 4.320 0.000 0.000 0.216 87 A C 2.082 179.649 177.584 -0.029 0.000 1.156 87 A CA 0.317 52.340 52.037 -0.023 0.000 0.701 87 A CB -0.093 18.899 19.000 -0.014 0.000 0.816 87 A HN 0.049 nan 8.150 nan 0.000 0.458 88 R N -1.082 119.397 120.500 -0.035 0.000 2.073 88 R HA 0.180 4.520 4.340 0.000 0.000 0.234 88 R C -0.429 175.838 176.300 -0.054 0.000 1.134 88 R CA 1.031 57.107 56.100 -0.040 0.000 0.952 88 R CB -0.179 30.094 30.300 -0.045 0.000 0.850 88 R HN 0.379 nan 8.270 nan 0.000 0.433 89 L N -0.858 120.321 121.223 -0.072 0.000 2.973 89 L HA 0.155 4.495 4.340 0.000 0.000 0.254 89 L C -2.343 174.450 176.870 -0.127 0.000 0.947 89 L CA -1.189 53.586 54.840 -0.109 0.000 1.064 89 L CB 3.054 45.038 42.059 -0.125 0.000 1.534 89 L HN -0.082 nan 8.230 nan 0.000 0.504 90 P HA -0.007 nan 4.420 nan 0.000 0.228 90 P C 0.780 177.963 177.300 -0.195 0.000 1.166 90 P CA 1.263 64.293 63.100 -0.116 0.000 0.812 90 P CB 0.692 32.349 31.700 -0.072 0.000 0.857 91 S N -3.480 112.015 115.700 -0.342 0.000 1.901 91 S HA -0.157 4.313 4.470 0.000 0.000 0.250 91 S C 1.462 175.543 174.600 -0.865 0.000 1.285 91 S CA 0.252 58.005 58.200 -0.745 0.000 1.166 91 S CB -2.649 59.996 63.200 -0.925 0.000 1.458 91 S HN 0.151 nan 8.310 nan 0.000 0.610 92 Q N 1.126 120.735 119.800 -0.317 0.000 2.050 92 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 92 Q C 2.153 178.112 176.000 -0.069 0.000 0.980 92 Q CA 2.055 57.812 55.803 -0.076 0.000 0.840 92 Q CB -0.335 28.410 28.738 0.012 0.000 0.898 92 Q HN 0.667 nan 8.270 nan 0.000 0.424 93 V N 0.539 120.384 119.914 -0.116 0.000 2.427 93 V HA -0.191 3.929 4.120 0.000 0.000 0.248 93 V C 2.305 178.344 176.094 -0.093 0.000 1.051 93 V CA 1.277 63.532 62.300 -0.074 0.000 1.048 93 V CB -0.446 31.334 31.823 -0.071 0.000 0.666 93 V HN 0.153 nan 8.190 nan 0.000 0.456 94 V N -0.859 118.923 119.914 -0.221 0.000 2.358 94 V HA -0.254 3.866 4.120 0.000 0.000 0.246 94 V C 2.193 178.246 176.094 -0.070 0.000 1.047 94 V CA 2.026 64.189 62.300 -0.230 0.000 1.035 94 V CB -0.921 30.671 31.823 -0.385 0.000 0.658 94 V HN 0.636 nan 8.190 nan 0.000 0.452 95 W N -0.391 120.912 121.300 0.004 0.000 2.338 95 W HA -0.139 4.521 4.660 -0.000 0.000 0.304 95 W C 2.393 178.920 176.519 0.014 0.000 1.212 95 W CA 0.377 57.726 57.345 0.008 0.000 1.264 95 W CB -0.458 29.006 29.460 0.006 0.000 1.142 95 W HN 0.139 nan 8.180 nan 0.000 0.512 96 I N 0.773 121.453 120.570 0.183 0.000 2.286 96 I HA -0.308 3.862 4.170 0.000 0.000 0.248 96 I C 2.443 178.615 176.117 0.092 0.000 1.115 96 I CA 1.476 62.846 61.300 0.116 0.000 1.392 96 I CB -0.195 37.847 38.000 0.070 0.000 1.065 96 I HN 0.026 nan 8.210 nan 0.000 0.418 97 R N -0.019 120.527 120.500 0.076 0.000 2.057 97 R HA -0.080 4.261 4.340 0.000 0.000 0.229 97 R C 2.405 178.758 176.300 0.087 0.000 1.136 97 R CA 1.051 57.188 56.100 0.062 0.000 0.952 97 R CB -0.375 29.947 30.300 0.036 0.000 0.848 97 R HN 0.273 nan 8.270 nan 0.000 0.430 98 R N 0.702 121.280 120.500 0.131 0.000 2.075 98 R HA -0.033 4.307 4.340 0.000 0.000 0.232 98 R C 2.369 178.753 176.300 0.141 0.000 1.126 98 R CA 1.160 57.352 56.100 0.153 0.000 0.963 98 R CB -0.372 30.073 30.300 0.242 0.000 0.858 98 R HN 0.191 nan 8.270 nan 0.000 0.435 99 L N 0.255 121.569 121.223 0.152 0.000 2.083 99 L HA -0.169 4.171 4.340 0.000 0.000 0.209 99 L C 2.485 179.415 176.870 0.101 0.000 1.083 99 L CA 1.395 56.307 54.840 0.120 0.000 0.752 99 L CB -0.342 41.787 42.059 0.116 0.000 0.899 99 L HN 0.166 nan 8.230 nan 0.000 0.433 100 R N -0.581 119.973 120.500 0.089 0.000 2.096 100 R HA -0.105 4.235 4.340 0.000 0.000 0.235 100 R C 2.180 178.518 176.300 0.063 0.000 1.127 100 R CA 1.199 57.341 56.100 0.070 0.000 0.968 100 R CB -0.533 29.801 30.300 0.057 0.000 0.861 100 R HN 0.219 nan 8.270 nan 0.000 0.440 101 V N 1.546 121.497 119.914 0.063 0.000 2.358 101 V HA -0.207 3.913 4.120 0.000 0.000 0.246 101 V C 2.298 178.419 176.094 0.045 0.000 1.047 101 V CA 1.599 63.928 62.300 0.048 0.000 1.035 101 V CB -0.524 31.329 31.823 0.050 0.000 0.658 101 V HN 0.219 nan 8.190 nan 0.000 0.452 102 L N -0.446 120.812 121.223 0.059 0.000 2.046 102 L HA -0.126 4.214 4.340 0.000 0.000 0.208 102 L C 2.780 179.670 176.870 0.032 0.000 1.077 102 L CA 1.686 56.551 54.840 0.041 0.000 0.747 102 L CB -0.551 41.553 42.059 0.074 0.000 0.896 102 L HN 0.194 nan 8.230 nan 0.000 0.432 103 R N -0.494 120.062 120.500 0.093 0.000 2.153 103 R HA -0.026 4.314 4.340 0.000 0.000 0.218 103 R C 2.401 178.764 176.300 0.104 0.000 1.072 103 R CA 0.595 56.790 56.100 0.160 0.000 0.990 103 R CB -0.104 30.326 30.300 0.217 0.000 0.889 103 R HN 0.324 nan 8.270 nan 0.000 0.452 104 R N 0.554 121.090 120.500 0.061 0.000 2.062 104 R HA -0.024 4.316 4.340 0.000 0.000 0.229 104 R C 2.250 178.553 176.300 0.005 0.000 1.128 104 R CA 1.103 57.221 56.100 0.030 0.000 0.960 104 R CB -0.293 30.020 30.300 0.021 0.000 0.855 104 R HN 0.133 nan 8.270 nan 0.000 0.432 105 L N 0.497 121.723 121.223 0.004 0.000 2.046 105 L HA -0.172 4.168 4.340 0.000 0.000 0.208 105 L C 2.288 179.202 176.870 0.073 0.000 1.077 105 L CA 1.119 55.958 54.840 -0.001 0.000 0.747 105 L CB -0.416 41.671 42.059 0.048 0.000 0.896 105 L HN 0.185 nan 8.230 nan 0.000 0.432 106 L N -0.372 120.864 121.223 0.021 0.000 2.083 106 L HA -0.209 4.131 4.340 0.000 0.000 0.209 106 L C 2.867 179.675 176.870 -0.102 0.000 1.083 106 L CA 1.166 55.936 54.840 -0.116 0.000 0.752 106 L CB -0.687 41.020 42.059 -0.586 0.000 0.899 106 L HN 0.252 nan 8.230 nan 0.000 0.433 107 A N 0.017 122.825 122.820 -0.020 0.000 1.902 107 A HA -0.216 4.104 4.320 0.000 0.000 0.217 107 A C 2.318 179.868 177.584 -0.056 0.000 1.181 107 A CA 1.652 53.676 52.037 -0.021 0.000 0.623 107 A CB -0.318 18.692 19.000 0.017 0.000 0.818 107 A HN 0.314 nan 8.150 nan 0.000 0.443 108 K N -1.698 118.663 120.400 -0.066 0.000 2.097 108 K HA -0.131 4.189 4.320 0.000 0.000 0.206 108 K C 1.824 178.351 176.600 -0.122 0.000 1.049 108 K CA 1.592 57.814 56.287 -0.107 0.000 0.933 108 K CB -0.335 32.068 32.500 -0.163 0.000 0.717 108 K HN 0.586 nan 8.250 nan 0.000 0.442 109 Y N 1.030 121.254 120.300 -0.126 0.000 2.181 109 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 109 Y C 2.391 178.223 175.900 -0.114 0.000 1.146 109 Y CA 1.430 59.476 58.100 -0.090 0.000 1.164 109 Y CB -0.028 38.375 38.460 -0.095 0.000 0.982 109 Y HN -0.043 nan 8.280 nan 0.000 0.515 110 R N -0.187 120.204 120.500 -0.183 0.000 2.081 110 R HA -0.145 4.196 4.340 0.000 0.000 0.235 110 R C 1.654 177.953 176.300 -0.002 0.000 1.131 110 R CA 1.673 57.642 56.100 -0.218 0.000 0.960 110 R CB -0.225 29.894 30.300 -0.303 0.000 0.856 110 R HN 0.281 nan 8.270 nan 0.000 0.436 111 D N -0.196 120.192 120.400 -0.021 0.000 2.277 111 D HA -0.003 4.637 4.640 0.000 0.000 0.208 111 D C 1.417 177.722 176.300 0.008 0.000 0.962 111 D CA 0.929 54.927 54.000 -0.004 0.000 0.865 111 D CB 0.207 40.995 40.800 -0.019 0.000 0.939 111 D HN 0.253 nan 8.370 nan 0.000 0.510 112 A N 0.283 123.110 122.820 0.012 0.000 2.123 112 A HA 0.349 4.670 4.320 0.000 0.000 0.214 112 A C 1.361 178.975 177.584 0.050 0.000 1.152 112 A CA 0.978 53.024 52.037 0.015 0.000 0.728 112 A CB -0.172 18.822 19.000 -0.011 0.000 0.814 112 A HN 0.202 nan 8.150 nan 0.000 0.464 113 G N 0.349 109.206 108.800 0.095 0.000 2.636 113 G HA2 -0.200 3.760 3.960 0.000 0.000 0.261 113 G HA3 -0.200 3.760 3.960 0.000 0.000 0.261 113 G C 0.009 175.000 174.900 0.152 0.000 1.018 113 G CA 0.437 45.615 45.100 0.130 0.000 1.308 113 G HN 0.596 nan 8.290 nan 0.000 0.514 114 K N 0.871 121.427 120.400 0.260 0.000 2.711 114 K HA 0.653 4.973 4.320 0.000 0.000 0.305 114 K C 1.783 178.445 176.600 0.103 0.000 0.974 114 K CA -0.594 55.828 56.287 0.225 0.000 1.394 114 K CB 0.262 32.986 32.500 0.373 0.000 1.670 114 K HN 0.487 nan 8.250 nan 0.000 0.748 115 I N 2.189 122.741 120.570 -0.030 0.000 3.249 115 I HA -0.330 3.840 4.170 0.000 0.000 0.330 115 I C 0.070 175.809 176.117 -0.630 0.000 1.031 115 I CA 0.816 61.909 61.300 -0.346 0.000 1.789 115 I CB -0.282 37.436 38.000 -0.470 0.000 1.104 115 I HN 0.471 nan 8.210 nan 0.000 0.450 116 D N 3.583 123.581 120.400 -0.670 0.000 2.385 116 D HA 0.222 4.862 4.640 0.000 0.000 0.254 116 D C 0.749 176.658 176.300 -0.652 0.000 1.053 116 D CA -0.678 53.034 54.000 -0.480 0.000 0.992 116 D CB 0.993 41.670 40.800 -0.206 0.000 1.145 116 D HN 0.397 nan 8.370 nan 0.000 0.523 117 K N -0.072 120.062 120.400 -0.444 0.000 2.063 117 K HA -0.153 4.167 4.320 0.000 0.000 0.208 117 K C 1.737 177.998 176.600 -0.564 0.000 1.048 117 K CA 1.123 57.179 56.287 -0.384 0.000 0.928 117 K CB -0.110 32.109 32.500 -0.469 0.000 0.713 117 K HN 0.429 nan 8.250 nan 0.000 0.442 118 H N 1.003 119.935 119.070 -0.230 0.000 2.321 118 H HA -0.087 4.469 4.556 0.000 0.000 0.300 118 H C 2.323 177.608 175.328 -0.071 0.000 1.087 118 H CA 1.203 57.171 56.048 -0.132 0.000 1.319 118 H CB -0.558 29.165 29.762 -0.066 0.000 1.379 118 H HN 0.126 nan 8.280 nan 0.000 0.501 119 L N -0.026 121.166 121.223 -0.053 0.000 2.083 119 L HA -0.195 4.145 4.340 0.000 0.000 0.209 119 L C 2.569 179.411 176.870 -0.047 0.000 1.083 119 L CA 1.034 55.821 54.840 -0.088 0.000 0.752 119 L CB -0.677 41.271 42.059 -0.184 0.000 0.899 119 L HN 0.121 nan 8.230 nan 0.000 0.433 120 Y N -0.443 119.846 120.300 -0.019 0.000 2.165 120 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 120 Y C 2.894 178.927 175.900 0.222 0.000 1.155 120 Y CA 1.094 59.203 58.100 0.016 0.000 1.164 120 Y CB -0.919 37.560 38.460 0.032 0.000 0.978 120 Y HN 0.210 nan 8.280 nan 0.000 0.513 121 H N -0.920 118.328 119.070 0.297 0.000 2.321 121 H HA -0.114 4.442 4.556 0.000 0.000 0.300 121 H C 2.446 177.894 175.328 0.200 0.000 1.087 121 H CA 1.729 57.924 56.048 0.245 0.000 1.319 121 H CB -0.836 29.018 29.762 0.152 0.000 1.379 121 H HN 0.205 nan 8.280 nan 0.000 0.501 122 V N 0.957 121.038 119.914 0.278 0.000 2.358 122 V HA -0.201 3.920 4.120 0.000 0.000 0.246 122 V C 2.807 179.005 176.094 0.173 0.000 1.047 122 V CA 1.352 63.759 62.300 0.177 0.000 1.035 122 V CB -0.822 31.073 31.823 0.120 0.000 0.658 122 V HN 0.191 nan 8.190 nan 0.000 0.452 123 L N -1.695 119.633 121.223 0.176 0.000 2.083 123 L HA -0.177 4.163 4.340 0.000 0.000 0.209 123 L C 2.523 179.506 176.870 0.188 0.000 1.083 123 L CA 1.690 56.629 54.840 0.166 0.000 0.752 123 L CB -0.653 41.449 42.059 0.071 0.000 0.899 123 L HN 0.254 nan 8.230 nan 0.000 0.433 124 Y N 0.822 121.222 120.300 0.167 0.000 2.200 124 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 124 Y C 2.545 178.508 175.900 0.104 0.000 1.137 124 Y CA 1.404 59.586 58.100 0.136 0.000 1.163 124 Y CB -0.153 38.386 38.460 0.133 0.000 0.988 124 Y HN 0.059 nan 8.280 nan 0.000 0.518 125 K N -0.168 120.398 120.400 0.277 0.000 2.057 125 K HA -0.182 4.138 4.320 0.000 0.000 0.206 125 K C 1.902 178.553 176.600 0.084 0.000 1.050 125 K CA 1.731 58.103 56.287 0.142 0.000 0.935 125 K CB -0.214 32.341 32.500 0.091 0.000 0.715 125 K HN 0.408 nan 8.250 nan 0.000 0.439 126 E N 0.817 121.074 120.200 0.095 0.000 2.077 126 E HA -0.183 4.167 4.350 0.000 0.000 0.193 126 E C 2.220 178.760 176.600 -0.099 0.000 0.989 126 E CA 1.632 58.028 56.400 -0.007 0.000 0.800 126 E CB -0.099 29.634 29.700 0.055 0.000 0.746 126 E HN 0.342 nan 8.360 nan 0.000 0.452 127 S N 1.449 117.261 115.700 0.187 0.000 2.368 127 S HA -0.196 4.274 4.470 0.000 0.000 0.225 127 S C 1.809 176.425 174.600 0.028 0.000 1.030 127 S CA 1.171 59.509 58.200 0.230 0.000 0.999 127 S CB -0.225 63.184 63.200 0.347 0.000 0.844 127 S HN 0.129 nan 8.310 nan 0.000 0.459 128 K N 1.326 121.750 120.400 0.041 0.000 2.148 128 K HA 0.113 4.433 4.320 0.000 0.000 0.204 128 K C 2.378 178.924 176.600 -0.090 0.000 1.050 128 K CA 0.941 57.217 56.287 -0.018 0.000 0.942 128 K CB -0.725 31.788 32.500 0.020 0.000 0.724 128 K HN 0.517 nan 8.250 nan 0.000 0.446 129 G N 0.991 109.730 108.800 -0.102 0.000 2.471 129 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 129 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 129 G C 0.122 174.890 174.900 -0.220 0.000 1.125 129 G CA 0.080 45.093 45.100 -0.146 0.000 0.775 129 G HN 0.390 nan 8.290 nan 0.000 0.548 130 N N -1.411 117.115 118.700 -0.291 0.000 2.696 130 N HA -0.104 4.636 4.740 0.000 0.000 0.271 130 N C 0.343 175.611 175.510 -0.403 0.000 1.214 130 N CA 0.624 53.458 53.050 -0.360 0.000 0.648 130 N CB -1.148 37.102 38.487 -0.396 0.000 0.936 130 N HN 0.447 nan 8.380 nan 0.000 0.554 131 A N 1.324 123.726 122.820 -0.697 0.000 2.551 131 A HA 0.435 4.755 4.320 0.000 0.000 0.252 131 A C -0.133 177.034 177.584 -0.695 0.000 1.199 131 A CA 0.131 51.794 52.037 -0.623 0.000 0.972 131 A CB 0.407 19.024 19.000 -0.639 0.000 1.153 131 A HN 0.271 nan 8.150 nan 0.000 0.559 132 F N -0.595 119.249 119.950 -0.178 0.000 2.671 132 F HA 0.646 5.173 4.527 0.000 0.000 0.373 132 F C 1.135 176.831 175.800 -0.173 0.000 1.122 132 F CA -0.891 56.934 58.000 -0.291 0.000 1.082 132 F CB 1.094 39.942 39.000 -0.253 0.000 1.399 132 F HN -0.107 nan 8.300 nan 0.000 0.509 133 K N -1.482 118.953 120.400 0.058 0.000 2.563 133 K HA 0.179 4.500 4.320 0.000 0.000 0.189 133 K C -0.711 175.622 176.600 -0.446 0.000 1.803 133 K CA -0.148 56.032 56.287 -0.179 0.000 1.139 133 K CB 1.092 33.451 32.500 -0.235 0.000 1.648 133 K HN 0.476 nan 8.250 nan 0.000 0.583 134 H N -0.484 118.648 119.070 0.104 0.000 2.967 134 H HA 0.170 4.726 4.556 0.000 0.000 0.318 134 H C -0.222 175.125 175.328 0.031 0.000 1.375 134 H CA -0.716 55.373 56.048 0.067 0.000 1.132 134 H CB 1.842 31.634 29.762 0.049 0.000 1.848 134 H HN -0.195 nan 8.280 nan 0.000 0.524 135 K N 0.629 121.123 120.400 0.156 0.000 2.057 135 K HA -0.052 4.268 4.320 0.000 0.000 0.206 135 K C 1.668 178.291 176.600 0.038 0.000 1.050 135 K CA 1.129 57.453 56.287 0.061 0.000 0.935 135 K CB 0.185 32.715 32.500 0.049 0.000 0.715 135 K HN 0.401 nan 8.250 nan 0.000 0.439 136 R N -0.213 120.329 120.500 0.070 0.000 2.066 136 R HA -0.066 4.274 4.340 0.000 0.000 0.232 136 R C 2.369 178.710 176.300 0.070 0.000 1.131 136 R CA 1.264 57.393 56.100 0.047 0.000 0.955 136 R CB -0.337 29.968 30.300 0.009 0.000 0.851 136 R HN 0.171 nan 8.270 nan 0.000 0.432 137 A N 1.948 124.849 122.820 0.135 0.000 2.014 137 A HA -0.074 4.246 4.320 0.000 0.000 0.218 137 A C 2.115 179.662 177.584 -0.063 0.000 1.163 137 A CA 0.651 52.764 52.037 0.128 0.000 0.652 137 A CB -0.428 18.704 19.000 0.220 0.000 0.808 137 A HN 0.242 nan 8.150 nan 0.000 0.449 138 L N -0.026 121.098 121.223 -0.165 0.000 2.046 138 L HA -0.102 4.238 4.340 0.000 0.000 0.208 138 L C 2.301 178.930 176.870 -0.401 0.000 1.077 138 L CA 2.299 56.796 54.840 -0.572 0.000 0.747 138 L CB -1.012 40.774 42.059 -0.455 0.000 0.896 138 L HN 0.248 nan 8.230 nan 0.000 0.432 139 V N 0.699 120.531 119.914 -0.136 0.000 2.407 139 V HA -0.265 3.855 4.120 0.000 0.000 0.248 139 V C 2.597 178.706 176.094 0.025 0.000 1.055 139 V CA 1.925 64.204 62.300 -0.033 0.000 1.049 139 V CB -0.190 31.653 31.823 0.034 0.000 0.662 139 V HN 0.541 nan 8.190 nan 0.000 0.455 140 E N -0.957 119.299 120.200 0.094 0.000 2.058 140 E HA -0.273 4.077 4.350 0.000 0.000 0.194 140 E C 2.103 178.831 176.600 0.212 0.000 0.997 140 E CA 1.764 58.267 56.400 0.172 0.000 0.801 140 E CB -0.246 29.605 29.700 0.252 0.000 0.746 140 E HN 0.721 nan 8.360 nan 0.000 0.450 141 H N 0.489 119.583 119.070 0.040 0.000 2.353 141 H HA -0.060 4.496 4.556 0.000 0.000 0.300 141 H C 2.087 177.425 175.328 0.016 0.000 1.090 141 H CA 1.009 57.111 56.048 0.090 0.000 1.327 141 H CB -0.294 29.650 29.762 0.302 0.000 1.383 141 H HN 0.126 nan 8.280 nan 0.000 0.508 142 I N 0.409 121.005 120.570 0.044 0.000 2.208 142 I HA -0.235 3.936 4.170 0.000 0.000 0.245 142 I C 2.478 178.578 176.117 -0.028 0.000 1.097 142 I CA 1.103 62.362 61.300 -0.068 0.000 1.363 142 I CB -0.130 37.769 38.000 -0.168 0.000 1.051 142 I HN 0.311 nan 8.210 nan 0.000 0.413 143 I N 0.572 121.148 120.570 0.009 0.000 2.493 143 I HA -0.271 3.899 4.170 0.000 0.000 0.254 143 I C 2.135 178.257 176.117 0.007 0.000 1.160 143 I CA 1.704 63.013 61.300 0.014 0.000 1.445 143 I CB -0.548 37.468 38.000 0.027 0.000 1.086 143 I HN 0.390 nan 8.210 nan 0.000 0.433 144 Q N 0.999 120.806 119.800 0.011 0.000 2.119 144 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 144 Q C 2.425 178.422 176.000 -0.005 0.000 0.972 144 Q CA 1.854 57.656 55.803 -0.002 0.000 0.847 144 Q CB -0.148 28.578 28.738 -0.020 0.000 0.903 144 Q HN 0.681 nan 8.270 nan 0.000 0.433 145 A N 1.365 124.184 122.820 -0.002 0.000 1.898 145 A HA -0.194 4.126 4.320 0.000 0.000 0.216 145 A C 1.900 179.466 177.584 -0.029 0.000 1.181 145 A CA 1.367 53.395 52.037 -0.014 0.000 0.620 145 A CB -0.248 18.743 19.000 -0.015 0.000 0.819 145 A HN 0.140 nan 8.150 nan 0.000 0.442 146 K N -0.419 119.962 120.400 -0.031 0.000 2.097 146 K HA -0.037 4.283 4.320 0.000 0.000 0.205 146 K C 2.308 178.899 176.600 -0.015 0.000 1.050 146 K CA 1.024 57.294 56.287 -0.028 0.000 0.938 146 K CB -0.275 32.220 32.500 -0.008 0.000 0.718 146 K HN 0.445 nan 8.250 nan 0.000 0.442 147 A N 1.772 124.588 122.820 -0.008 0.000 1.873 147 A HA -0.193 4.127 4.320 0.000 0.000 0.215 147 A C 1.737 179.316 177.584 -0.008 0.000 1.186 147 A CA 1.725 53.760 52.037 -0.004 0.000 0.616 147 A CB -0.364 18.636 19.000 -0.001 0.000 0.823 147 A HN 0.172 nan 8.150 nan 0.000 0.442 148 D N -0.053 120.341 120.400 -0.011 0.000 2.117 148 D HA -0.041 4.599 4.640 0.000 0.000 0.198 148 D C 2.224 178.515 176.300 -0.015 0.000 0.982 148 D CA 1.510 55.503 54.000 -0.012 0.000 0.828 148 D CB -0.275 40.518 40.800 -0.012 0.000 0.967 148 D HN 0.405 nan 8.370 nan 0.000 0.464 149 A N 0.685 123.493 122.820 -0.020 0.000 1.968 149 A HA -0.166 4.154 4.320 0.000 0.000 0.217 149 A C 2.105 179.678 177.584 -0.019 0.000 1.169 149 A CA 1.038 53.061 52.037 -0.024 0.000 0.638 149 A CB -0.412 18.565 19.000 -0.039 0.000 0.812 149 A HN 0.198 nan 8.150 nan 0.000 0.446 150 Q N -0.602 119.188 119.800 -0.015 0.000 2.079 150 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 150 Q C 2.302 178.297 176.000 -0.008 0.000 0.974 150 Q CA 1.503 57.300 55.803 -0.010 0.000 0.840 150 Q CB -0.142 28.593 28.738 -0.005 0.000 0.898 150 Q HN 0.621 nan 8.270 nan 0.000 0.430 151 R N 0.619 121.114 120.500 -0.008 0.000 2.096 151 R HA -0.131 4.209 4.340 0.000 0.000 0.235 151 R C 2.078 178.373 176.300 -0.009 0.000 1.127 151 R CA 1.319 57.415 56.100 -0.007 0.000 0.968 151 R CB -0.037 30.259 30.300 -0.007 0.000 0.861 151 R HN 0.324 nan 8.270 nan 0.000 0.440 152 E N 0.615 120.809 120.200 -0.011 0.000 2.038 152 E HA -0.213 4.137 4.350 0.000 0.000 0.195 152 E C 1.887 178.480 176.600 -0.012 0.000 1.000 152 E CA 1.374 57.766 56.400 -0.013 0.000 0.803 152 E CB 0.024 29.714 29.700 -0.016 0.000 0.750 152 E HN 0.262 nan 8.360 nan 0.000 0.448 153 K N 0.386 120.779 120.400 -0.011 0.000 2.097 153 K HA -0.082 4.238 4.320 0.000 0.000 0.205 153 K C 2.109 178.705 176.600 -0.006 0.000 1.050 153 K CA 1.063 57.344 56.287 -0.009 0.000 0.938 153 K CB -0.070 32.426 32.500 -0.007 0.000 0.718 153 K HN 0.057 nan 8.250 nan 0.000 0.442 154 A N 1.070 123.886 122.820 -0.006 0.000 1.929 154 A HA -0.076 4.244 4.320 0.000 0.000 0.216 154 A C 2.074 179.655 177.584 -0.005 0.000 1.176 154 A CA 1.058 53.092 52.037 -0.004 0.000 0.628 154 A CB -0.482 18.516 19.000 -0.003 0.000 0.816 154 A HN 0.139 nan 8.150 nan 0.000 0.444 155 L N -0.235 120.985 121.223 -0.006 0.000 2.056 155 L HA -0.180 4.160 4.340 0.000 0.000 0.207 155 L C 2.295 179.161 176.870 -0.007 0.000 1.078 155 L CA 1.046 55.882 54.840 -0.006 0.000 0.749 155 L CB -0.555 41.499 42.059 -0.007 0.000 0.901 155 L HN 0.355 nan 8.230 nan 0.000 0.433 156 N N 0.251 118.946 118.700 -0.008 0.000 2.084 156 N HA -0.201 4.539 4.740 0.000 0.000 0.190 156 N C 1.713 177.219 175.510 -0.007 0.000 1.030 156 N CA 1.368 54.413 53.050 -0.009 0.000 0.849 156 N CB -0.243 38.237 38.487 -0.012 0.000 1.012 156 N HN 0.391 nan 8.380 nan 0.000 0.423 157 E N 0.874 121.070 120.200 -0.005 0.000 2.118 157 E HA -0.156 4.194 4.350 0.000 0.000 0.195 157 E C 1.745 178.343 176.600 -0.003 0.000 0.992 157 E CA 0.909 57.306 56.400 -0.003 0.000 0.804 157 E CB -0.089 29.610 29.700 -0.002 0.000 0.741 157 E HN 0.505 nan 8.360 nan 0.000 0.458 158 E N 0.563 120.761 120.200 -0.003 0.000 2.077 158 E HA -0.205 4.145 4.350 0.000 0.000 0.193 158 E C 2.118 178.716 176.600 -0.003 0.000 0.989 158 E CA 0.935 57.333 56.400 -0.003 0.000 0.800 158 E CB -0.138 29.560 29.700 -0.003 0.000 0.746 158 E HN 0.252 nan 8.360 nan 0.000 0.452 159 A N 1.338 124.156 122.820 -0.004 0.000 1.898 159 A HA -0.226 4.094 4.320 0.000 0.000 0.216 159 A C 1.929 179.510 177.584 -0.005 0.000 1.181 159 A CA 1.452 53.486 52.037 -0.005 0.000 0.620 159 A CB -0.327 18.669 19.000 -0.007 0.000 0.819 159 A HN 0.143 nan 8.150 nan 0.000 0.442 160 E N -0.365 119.833 120.200 -0.004 0.000 2.072 160 E HA -0.025 4.325 4.350 0.000 0.000 0.190 160 E C 2.319 178.918 176.600 -0.003 0.000 0.982 160 E CA 0.849 57.246 56.400 -0.004 0.000 0.803 160 E CB -0.259 29.439 29.700 -0.004 0.000 0.755 160 E HN 0.598 nan 8.360 nan 0.000 0.453 161 A N 1.306 124.125 122.820 -0.002 0.000 1.902 161 A HA -0.198 4.123 4.320 0.000 0.000 0.217 161 A C 2.049 179.632 177.584 -0.002 0.000 1.181 161 A CA 1.298 53.334 52.037 -0.002 0.000 0.623 161 A CB -0.358 18.641 19.000 -0.001 0.000 0.818 161 A HN 0.063 nan 8.150 nan 0.000 0.443 162 R N -0.864 119.634 120.500 -0.002 0.000 2.092 162 R HA -0.074 4.266 4.340 0.000 0.000 0.231 162 R C 2.478 178.777 176.300 -0.002 0.000 1.119 162 R CA 1.486 57.585 56.100 -0.002 0.000 0.970 162 R CB -0.229 30.069 30.300 -0.003 0.000 0.864 162 R HN 0.514 nan 8.270 nan 0.000 0.440 163 R N 0.332 120.831 120.500 -0.003 0.000 2.075 163 R HA -0.062 4.278 4.340 0.000 0.000 0.232 163 R C 2.329 178.628 176.300 -0.002 0.000 1.126 163 R CA 1.118 57.217 56.100 -0.002 0.000 0.963 163 R CB -0.319 29.979 30.300 -0.003 0.000 0.858 163 R HN 0.175 nan 8.270 nan 0.000 0.435 164 L N 0.787 122.009 121.223 -0.001 0.000 2.083 164 L HA -0.183 4.157 4.340 0.000 0.000 0.209 164 L C 2.184 179.053 176.870 -0.001 0.000 1.083 164 L CA 1.478 56.318 54.840 -0.001 0.000 0.752 164 L CB -0.319 41.740 42.059 -0.001 0.000 0.899 164 L HN 0.137 nan 8.230 nan 0.000 0.433 165 K N -0.236 120.164 120.400 -0.001 0.000 2.057 165 K HA -0.112 4.208 4.320 0.000 0.000 0.206 165 K C 1.894 178.494 176.600 -0.001 0.000 1.050 165 K CA 1.226 57.513 56.287 -0.001 0.000 0.935 165 K CB -0.165 32.335 32.500 -0.001 0.000 0.715 165 K HN 0.242 nan 8.250 nan 0.000 0.439 166 N N 0.961 119.660 118.700 -0.001 0.000 2.216 166 N HA -0.074 4.666 4.740 0.000 0.000 0.183 166 N C 1.626 177.136 175.510 -0.001 0.000 1.017 166 N CA 0.958 54.007 53.050 -0.001 0.000 0.861 166 N CB -0.057 38.429 38.487 -0.002 0.000 0.986 166 N HN 0.171 nan 8.380 nan 0.000 0.428 167 R N 0.891 121.390 120.500 -0.001 0.000 2.080 167 R HA -0.042 4.298 4.340 0.000 0.000 0.236 167 R C 2.224 178.523 176.300 -0.001 0.000 1.137 167 R CA 1.590 57.689 56.100 -0.001 0.000 0.943 167 R CB -0.478 29.821 30.300 -0.001 0.000 0.846 167 R HN 0.172 nan 8.270 nan 0.000 0.431 168 A N 1.240 124.060 122.820 -0.001 0.000 1.908 168 A HA -0.150 4.170 4.320 0.000 0.000 0.218 168 A C 2.385 179.969 177.584 -0.000 0.000 1.181 168 A CA 1.821 53.858 52.037 -0.000 0.000 0.627 168 A CB -0.705 18.295 19.000 -0.000 0.000 0.818 168 A HN 0.438 nan 8.150 nan 0.000 0.445 169 A N -0.271 122.549 122.820 -0.001 0.000 1.898 169 A HA -0.128 4.192 4.320 0.000 0.000 0.216 169 A C 2.218 179.801 177.584 -0.001 0.000 1.181 169 A CA 1.468 53.504 52.037 -0.001 0.000 0.620 169 A CB -0.421 18.578 19.000 -0.001 0.000 0.819 169 A HN 0.559 nan 8.150 nan 0.000 0.442 170 R N 0.031 120.531 120.500 -0.001 0.000 2.081 170 R HA -0.107 4.233 4.340 0.000 0.000 0.235 170 R C 1.581 177.881 176.300 -0.000 0.000 1.131 170 R CA 1.486 57.586 56.100 -0.001 0.000 0.960 170 R CB -0.405 29.895 30.300 -0.001 0.000 0.856 170 R HN 0.514 nan 8.270 nan 0.000 0.436 171 D N 0.365 120.765 120.400 -0.000 0.000 2.178 171 D HA -0.146 4.494 4.640 0.000 0.000 0.201 171 D C 1.914 178.214 176.300 -0.000 0.000 0.980 171 D CA 1.118 55.118 54.000 -0.000 0.000 0.842 171 D CB -0.054 40.746 40.800 -0.000 0.000 0.948 171 D HN 0.248 nan 8.370 nan 0.000 0.472 172 R N 0.570 121.070 120.500 -0.000 0.000 2.081 172 R HA -0.020 4.320 4.340 0.000 0.000 0.235 172 R C 2.493 178.792 176.300 -0.000 0.000 1.131 172 R CA 0.876 56.975 56.100 -0.000 0.000 0.960 172 R CB -0.044 30.255 30.300 -0.000 0.000 0.856 172 R HN 0.129 nan 8.270 nan 0.000 0.436 173 R N 0.199 120.699 120.500 -0.000 0.000 2.081 173 R HA -0.057 4.283 4.340 0.000 0.000 0.235 173 R C 2.348 178.648 176.300 -0.000 0.000 1.131 173 R CA 1.447 57.547 56.100 -0.000 0.000 0.960 173 R CB -0.350 29.950 30.300 -0.000 0.000 0.856 173 R HN 0.210 nan 8.270 nan 0.000 0.436 174 A N 1.012 123.832 122.820 -0.000 0.000 1.898 174 A HA -0.186 4.134 4.320 0.000 0.000 0.216 174 A C 2.047 179.631 177.584 -0.000 0.000 1.181 174 A CA 1.095 53.132 52.037 -0.000 0.000 0.620 174 A CB -0.326 18.674 19.000 -0.000 0.000 0.819 174 A HN 0.302 nan 8.150 nan 0.000 0.442 175 Q N -0.615 119.185 119.800 -0.000 0.000 2.084 175 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 175 Q C 2.208 178.208 176.000 -0.000 0.000 0.978 175 Q CA 1.615 57.418 55.803 -0.000 0.000 0.844 175 Q CB -0.147 28.591 28.738 0.000 0.000 0.898 175 Q HN 0.611 nan 8.270 nan 0.000 0.426 176 R N -0.422 120.078 120.500 -0.000 0.000 2.236 176 R HA -0.021 4.319 4.340 0.000 0.000 0.208 176 R C 2.119 178.418 176.300 -0.000 0.000 1.036 176 R CA 0.454 56.554 56.100 -0.000 0.000 1.001 176 R CB 0.054 30.354 30.300 -0.000 0.000 0.896 176 R HN 0.077 nan 8.270 nan 0.000 0.464 177 V N 0.732 120.646 119.914 -0.000 0.000 2.323 177 V HA -0.185 3.936 4.120 0.000 0.000 0.244 177 V C 2.304 178.398 176.094 -0.000 0.000 1.041 177 V CA 2.044 64.344 62.300 -0.000 0.000 1.025 177 V CB -0.362 31.461 31.823 -0.000 0.000 0.656 177 V HN 0.381 nan 8.190 nan 0.000 0.451 178 A N -0.705 122.115 122.820 -0.000 0.000 1.968 178 A HA -0.188 4.132 4.320 0.000 0.000 0.217 178 A C 2.106 179.690 177.584 0.000 0.000 1.169 178 A CA 1.535 53.572 52.037 -0.000 0.000 0.638 178 A CB -0.389 18.611 19.000 0.000 0.000 0.812 178 A HN 0.620 nan 8.150 nan 0.000 0.446 179 E N -0.064 120.136 120.200 0.000 0.000 2.077 179 E HA -0.177 4.173 4.350 0.000 0.000 0.193 179 E C 1.872 178.472 176.600 -0.000 0.000 0.989 179 E CA 1.317 57.717 56.400 0.000 0.000 0.800 179 E CB -0.124 29.576 29.700 0.000 0.000 0.746 179 E HN 0.540 nan 8.360 nan 0.000 0.452 180 K N 0.341 120.741 120.400 -0.000 0.000 2.288 180 K HA -0.028 4.292 4.320 0.000 0.000 0.201 180 K C 2.107 178.707 176.600 -0.000 0.000 1.048 180 K CA 0.434 56.721 56.287 -0.000 0.000 0.956 180 K CB 0.099 32.599 32.500 -0.000 0.000 0.746 180 K HN 0.007 nan 8.250 nan 0.000 0.461 181 R N 0.793 121.293 120.500 -0.000 0.000 2.062 181 R HA -0.085 4.255 4.340 0.000 0.000 0.229 181 R C 1.713 178.013 176.300 -0.000 0.000 1.128 181 R CA 1.381 57.481 56.100 -0.000 0.000 0.960 181 R CB -0.132 30.168 30.300 -0.000 0.000 0.855 181 R HN 0.159 nan 8.270 nan 0.000 0.432 182 D N 0.859 121.259 120.400 0.000 0.000 2.123 182 D HA -0.153 4.487 4.640 0.000 0.000 0.196 182 D C 1.858 178.158 176.300 0.000 0.000 0.992 182 D CA 1.529 55.529 54.000 0.000 0.000 0.833 182 D CB -0.305 40.495 40.800 0.000 0.000 0.954 182 D HN 0.231 nan 8.370 nan 0.000 0.455 183 A N 1.180 124.000 122.820 0.000 0.000 1.917 183 A HA -0.201 4.119 4.320 0.000 0.000 0.219 183 A C 2.460 180.044 177.584 0.000 0.000 1.182 183 A CA 1.233 53.270 52.037 0.000 0.000 0.633 183 A CB -0.938 18.062 19.000 -0.000 0.000 0.819 183 A HN 0.228 nan 8.150 nan 0.000 0.448 184 L N -0.633 120.590 121.223 -0.000 0.000 2.013 184 L HA -0.256 4.084 4.340 0.000 0.000 0.212 184 L C 2.631 179.501 176.870 -0.000 0.000 1.073 184 L CA 1.631 56.471 54.840 -0.000 0.000 0.753 184 L CB -0.823 41.236 42.059 -0.000 0.000 0.890 184 L HN 0.429 nan 8.230 nan 0.000 0.432 185 L N -0.463 120.760 121.223 0.000 0.000 2.043 185 L HA -0.252 4.088 4.340 0.000 0.000 0.212 185 L C 2.639 179.509 176.870 0.000 0.000 1.075 185 L CA 1.538 56.378 54.840 0.000 0.000 0.752 185 L CB -0.779 41.280 42.059 0.000 0.000 0.891 185 L HN 0.219 nan 8.230 nan 0.000 0.432 186 K N 0.320 120.720 120.400 0.000 0.000 2.032 186 K HA -0.191 4.129 4.320 0.000 0.000 0.209 186 K C 2.073 178.673 176.600 0.000 0.000 1.048 186 K CA 1.683 57.970 56.287 0.000 0.000 0.927 186 K CB -0.221 32.279 32.500 0.000 0.000 0.712 186 K HN 0.388 nan 8.250 nan 0.000 0.441 187 E N 0.891 121.091 120.200 0.000 0.000 2.085 187 E HA -0.200 4.150 4.350 0.000 0.000 0.194 187 E C 1.676 178.276 176.600 0.000 0.000 0.994 187 E CA 1.244 57.644 56.400 0.000 0.000 0.801 187 E CB -0.092 29.608 29.700 -0.000 0.000 0.743 187 E HN 0.276 nan 8.360 nan 0.000 0.453 188 D N 0.738 121.138 120.400 0.000 0.000 2.116 188 D HA -0.117 4.523 4.640 0.000 0.000 0.193 188 D C 0.782 177.082 176.300 0.000 0.000 0.998 188 D CA 1.308 55.308 54.000 0.000 0.000 0.836 188 D CB -0.154 40.645 40.800 0.000 0.000 0.951 188 D HN 0.144 nan 8.370 nan 0.000 0.449 189 A N 0.000 122.820 122.820 0.000 0.000 2.254 189 A HA 0.000 4.320 4.320 0.000 0.000 0.244 189 A CA 0.000 52.037 52.037 0.000 0.000 0.836 189 A CB 0.000 19.000 19.000 0.000 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486