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 3cis_1_D DATA FIRST_RESID 6 DATA SEQUENCE SSLGIIVGID DSPAAQVAVR WAARDAELRK IPLTLVHAVS PEVATWLEVP DATA SEQUENCE LPPGVLRWQQ DHGRHLIDDA LKVVEQASLR AGPPTVHSEI VPAAAVPTLV DATA SEQUENCE DMSKDAVLMV VGCLGSGRWP GRLLGSVSSG LLRHAHCPVV IIHDEDSVMP DATA SEQUENCE HPQQAPVLVG VDGSSASELA TAIAFDEASR RNVDLVALHA WSDVDVSEWP DATA SEQUENCE GIDWPATQSM AEQVLAERLA GWQERYPNVA ITRVVVRDQP ARQLVQRSEE DATA SEQUENCE AQLVVVGSRG RGGYAGMLVG SVGETVAQLA RTPVIVARE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.620 174.600 0.033 0.000 1.055 6 S CA 0.000 58.221 58.200 0.034 0.000 1.107 6 S CB 0.000 63.217 63.200 0.028 0.000 0.593 7 S N 1.814 117.531 115.700 0.029 0.000 2.359 7 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 7 S C 1.770 176.393 174.600 0.037 0.000 1.035 7 S CA 1.489 59.705 58.200 0.026 0.000 1.018 7 S CB -0.784 62.429 63.200 0.021 0.000 0.876 7 S HN 0.548 nan 8.310 nan 0.000 0.448 8 L N 1.635 122.889 121.223 0.051 0.000 2.465 8 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 8 L C 2.120 179.029 176.870 0.066 0.000 1.145 8 L CA 0.383 55.266 54.840 0.072 0.000 0.834 8 L CB -1.427 40.677 42.059 0.074 0.000 0.944 8 L HN 0.717 nan 8.230 nan 0.000 0.451 9 G N 0.928 109.760 108.800 0.053 0.000 2.574 9 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.301 9 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.301 9 G C 0.130 175.066 174.900 0.060 0.000 1.166 9 G CA 0.074 45.204 45.100 0.050 0.000 0.971 9 G HN 0.155 nan 8.290 nan 0.000 0.542 10 I N 2.076 122.683 120.570 0.062 0.000 2.307 10 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 10 I C 0.485 176.647 176.117 0.075 0.000 1.054 10 I CA -0.364 60.983 61.300 0.078 0.000 1.218 10 I CB 0.698 38.748 38.000 0.083 0.000 1.398 10 I HN 0.259 nan 8.210 nan 0.000 0.475 11 I N 6.563 127.175 120.570 0.069 0.000 2.519 11 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 11 I C -0.071 176.080 176.117 0.056 0.000 1.047 11 I CA -0.392 60.941 61.300 0.054 0.000 1.381 11 I CB 1.611 39.636 38.000 0.042 0.000 1.417 11 I HN 0.253 nan 8.210 nan 0.000 0.540 12 V N 5.611 125.551 119.914 0.043 0.000 2.524 12 V HA 0.614 4.734 4.120 -0.000 0.000 0.297 12 V C 0.139 176.246 176.094 0.021 0.000 1.035 12 V CA -0.278 62.046 62.300 0.041 0.000 0.867 12 V CB 1.473 33.334 31.823 0.063 0.000 1.004 12 V HN 0.860 nan 8.190 nan 0.000 0.426 13 G N 6.650 115.454 108.800 0.005 0.000 2.406 13 G HA2 0.564 4.524 3.960 -0.000 0.000 0.251 13 G HA3 0.564 4.524 3.960 -0.000 0.000 0.251 13 G C -0.637 174.262 174.900 -0.002 0.000 1.271 13 G CA -0.302 44.792 45.100 -0.011 0.000 0.859 13 G HN 0.806 nan 8.290 nan 0.000 0.540 14 I N 1.978 122.551 120.570 0.006 0.000 2.608 14 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 14 I C -0.904 175.255 176.117 0.070 0.000 1.049 14 I CA -0.803 60.531 61.300 0.055 0.000 1.063 14 I CB 2.463 40.524 38.000 0.101 0.000 1.248 14 I HN 0.682 nan 8.210 nan 0.000 0.424 15 D N 2.794 123.248 120.400 0.091 0.000 2.768 15 D HA 0.128 4.768 4.640 -0.000 0.000 0.327 15 D C -1.113 175.265 176.300 0.131 0.000 1.302 15 D CA -0.559 53.521 54.000 0.134 0.000 0.897 15 D CB 0.941 41.770 40.800 0.049 0.000 1.420 15 D HN 0.256 nan 8.370 nan 0.000 0.494 16 D N -0.173 120.329 120.400 0.171 0.000 2.551 16 D HA 0.380 5.020 4.640 -0.000 0.000 0.223 16 D C -0.946 175.422 176.300 0.112 0.000 1.144 16 D CA 0.222 54.312 54.000 0.150 0.000 1.025 16 D CB -0.663 40.285 40.800 0.247 0.000 1.085 16 D HN 0.536 nan 8.370 nan 0.000 0.506 17 S N 1.473 117.222 115.700 0.080 0.000 2.537 17 S HA 0.442 4.912 4.470 -0.000 0.000 0.271 17 S C -2.343 172.287 174.600 0.049 0.000 1.148 17 S CA -1.116 57.122 58.200 0.064 0.000 0.868 17 S CB 1.988 65.222 63.200 0.055 0.000 1.115 17 S HN -0.095 nan 8.310 nan 0.000 0.461 18 P HA -0.080 nan 4.420 nan 0.000 0.215 18 P C 1.741 179.060 177.300 0.032 0.000 1.157 18 P CA 2.299 65.422 63.100 0.039 0.000 0.874 18 P CB -0.183 31.541 31.700 0.039 0.000 0.790 19 A N 0.038 122.872 122.820 0.024 0.000 1.908 19 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 19 A C 2.364 179.947 177.584 -0.000 0.000 1.181 19 A CA 2.433 54.473 52.037 0.004 0.000 0.627 19 A CB -1.658 17.334 19.000 -0.014 0.000 0.818 19 A HN 0.215 nan 8.150 nan 0.000 0.445 20 A N -0.914 121.913 122.820 0.010 0.000 1.933 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 20 A C 2.198 179.799 177.584 0.029 0.000 1.175 20 A CA 1.862 53.909 52.037 0.015 0.000 0.628 20 A CB -0.563 18.453 19.000 0.027 0.000 0.814 20 A HN 0.712 nan 8.150 nan 0.000 0.444 21 Q N -0.371 119.449 119.800 0.033 0.000 2.020 21 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 21 Q C 1.996 178.024 176.000 0.045 0.000 0.982 21 Q CA 2.203 58.029 55.803 0.037 0.000 0.838 21 Q CB -0.333 28.426 28.738 0.036 0.000 0.899 21 Q HN 0.497 nan 8.270 nan 0.000 0.423 22 V N 0.401 120.342 119.914 0.046 0.000 2.759 22 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 22 V C 1.941 178.087 176.094 0.087 0.000 1.080 22 V CA 1.785 64.123 62.300 0.064 0.000 1.101 22 V CB -0.564 31.294 31.823 0.058 0.000 0.698 22 V HN 0.497 nan 8.190 nan 0.000 0.477 23 A N -0.310 122.542 122.820 0.054 0.000 1.930 23 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 23 A C 2.312 179.973 177.584 0.128 0.000 1.175 23 A CA 1.981 54.054 52.037 0.061 0.000 0.627 23 A CB -0.635 18.364 19.000 -0.002 0.000 0.815 23 A HN 0.473 nan 8.150 nan 0.000 0.443 24 V N -0.239 119.730 119.914 0.092 0.000 2.358 24 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 24 V C 2.590 178.740 176.094 0.094 0.000 1.047 24 V CA 2.186 64.537 62.300 0.085 0.000 1.035 24 V CB -0.794 31.059 31.823 0.050 0.000 0.658 24 V HN 0.522 nan 8.190 nan 0.000 0.452 25 R N -1.370 119.186 120.500 0.093 0.000 2.096 25 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 25 R C 2.089 178.450 176.300 0.102 0.000 1.139 25 R CA 2.529 58.676 56.100 0.078 0.000 0.952 25 R CB -0.449 29.898 30.300 0.079 0.000 0.854 25 R HN 0.673 nan 8.270 nan 0.000 0.436 26 W N 0.516 121.811 121.300 -0.007 0.000 2.379 26 W HA -0.140 4.520 4.660 -0.000 0.000 0.307 26 W C 2.229 178.744 176.519 -0.008 0.000 1.200 26 W CA 1.769 59.110 57.345 -0.007 0.000 1.297 26 W CB -0.266 29.188 29.460 -0.010 0.000 1.140 26 W HN 0.127 nan 8.180 nan 0.000 0.507 27 A N 0.384 123.412 122.820 0.346 0.000 1.972 27 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 27 A C 2.005 179.588 177.584 -0.001 0.000 1.169 27 A CA 2.233 54.402 52.037 0.220 0.000 0.635 27 A CB -1.402 17.730 19.000 0.220 0.000 0.810 27 A HN 0.366 nan 8.150 nan 0.000 0.446 28 A N -0.157 122.655 122.820 -0.014 0.000 1.855 28 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 28 A C 2.229 179.737 177.584 -0.126 0.000 1.191 28 A CA 1.383 53.389 52.037 -0.052 0.000 0.613 28 A CB -0.477 18.504 19.000 -0.032 0.000 0.829 28 A HN 0.401 nan 8.150 nan 0.000 0.442 29 R N 0.022 120.407 120.500 -0.190 0.000 2.096 29 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 29 R C 1.861 177.971 176.300 -0.316 0.000 1.139 29 R CA 1.635 57.580 56.100 -0.259 0.000 0.952 29 R CB -1.016 29.094 30.300 -0.317 0.000 0.854 29 R HN 0.684 nan 8.270 nan 0.000 0.436 30 D N 0.157 120.274 120.400 -0.472 0.000 2.144 30 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 30 D C 1.635 177.807 176.300 -0.213 0.000 0.978 30 D CA 1.187 54.914 54.000 -0.455 0.000 0.833 30 D CB 0.248 40.597 40.800 -0.751 0.000 0.961 30 D HN 0.173 nan 8.370 nan 0.000 0.470 31 A N 0.972 123.704 122.820 -0.148 0.000 1.930 31 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 31 A C 2.108 179.651 177.584 -0.068 0.000 1.175 31 A CA 1.604 53.599 52.037 -0.070 0.000 0.627 31 A CB -0.512 18.468 19.000 -0.034 0.000 0.815 31 A HN 0.337 nan 8.150 nan 0.000 0.443 32 E N -0.497 119.649 120.200 -0.090 0.000 2.031 32 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 32 E C 1.960 178.514 176.600 -0.078 0.000 0.994 32 E CA 1.042 57.394 56.400 -0.080 0.000 0.800 32 E CB -0.185 29.457 29.700 -0.097 0.000 0.752 32 E HN 0.389 nan 8.360 nan 0.000 0.447 33 L N 1.293 122.453 121.223 -0.105 0.000 2.042 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 33 L C 2.398 179.238 176.870 -0.051 0.000 1.076 33 L CA 1.829 56.618 54.840 -0.085 0.000 0.749 33 L CB -0.696 41.292 42.059 -0.118 0.000 0.893 33 L HN 0.179 nan 8.230 nan 0.000 0.432 34 R N -0.000 120.468 120.500 -0.053 0.000 2.297 34 R HA -0.039 4.301 4.340 -0.000 0.000 0.197 34 R C 0.155 176.448 176.300 -0.012 0.000 0.943 34 R CA 0.024 56.112 56.100 -0.020 0.000 1.038 34 R CB 0.204 30.496 30.300 -0.014 0.000 0.957 34 R HN 0.202 nan 8.270 nan 0.000 0.484 35 K N 0.809 121.195 120.400 -0.022 0.000 3.244 35 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 35 K C -0.669 175.927 176.600 -0.007 0.000 1.016 35 K CA 0.930 57.207 56.287 -0.016 0.000 0.754 35 K CB -1.626 30.868 32.500 -0.010 0.000 1.326 35 K HN 0.428 nan 8.250 nan 0.000 0.465 36 I N -4.906 115.660 120.570 -0.007 0.000 3.174 36 I HA 0.646 4.816 4.170 -0.000 0.000 0.313 36 I C -2.658 173.463 176.117 0.006 0.000 1.155 36 I CA -3.406 57.896 61.300 0.004 0.000 0.977 36 I CB 2.070 40.078 38.000 0.014 0.000 1.248 36 I HN -0.288 nan 8.210 nan 0.000 0.453 37 P HA 0.121 nan 4.420 nan 0.000 0.267 37 P C -0.957 176.366 177.300 0.038 0.000 1.200 37 P CA 0.023 63.138 63.100 0.026 0.000 0.772 37 P CB 0.441 32.161 31.700 0.033 0.000 0.855 38 L N 3.371 124.621 121.223 0.045 0.000 2.337 38 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 38 L C -0.623 176.290 176.870 0.072 0.000 1.018 38 L CA 0.073 54.942 54.840 0.049 0.000 0.876 38 L CB 0.450 42.526 42.059 0.029 0.000 1.236 38 L HN 0.188 nan 8.230 nan 0.000 0.436 39 T N 5.722 120.321 114.554 0.075 0.000 2.780 39 T HA 0.511 4.861 4.350 -0.000 0.000 0.294 39 T C -0.269 174.440 174.700 0.016 0.000 0.949 39 T CA -0.084 62.052 62.100 0.060 0.000 1.074 39 T CB 0.614 69.518 68.868 0.059 0.000 0.910 39 T HN 0.268 nan 8.240 nan 0.000 0.501 40 L N 4.505 125.717 121.223 -0.018 0.000 2.280 40 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 40 L C -0.279 176.567 176.870 -0.039 0.000 1.023 40 L CA -0.356 54.475 54.840 -0.014 0.000 0.819 40 L CB 1.455 43.511 42.059 -0.006 0.000 1.212 40 L HN 0.399 nan 8.230 nan 0.000 0.420 41 V N 2.838 122.746 119.914 -0.011 0.000 2.555 41 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 41 V C -0.652 175.473 176.094 0.051 0.000 1.038 41 V CA -0.699 61.598 62.300 -0.004 0.000 0.887 41 V CB 1.772 33.584 31.823 -0.019 0.000 0.991 41 V HN 0.685 nan 8.190 nan 0.000 0.434 42 H N 3.466 122.515 119.070 -0.036 0.000 2.744 42 H HA 0.739 5.295 4.556 -0.000 0.000 0.339 42 H C -0.687 174.636 175.328 -0.009 0.000 1.004 42 H CA -0.278 55.759 56.048 -0.019 0.000 1.257 42 H CB 1.924 31.670 29.762 -0.027 0.000 1.552 42 H HN 0.799 nan 8.280 nan 0.000 0.522 43 A N 4.448 127.145 122.820 -0.204 0.000 2.312 43 A HA 0.605 4.925 4.320 -0.000 0.000 0.326 43 A C -0.846 176.728 177.584 -0.016 0.000 1.172 43 A CA -0.580 51.424 52.037 -0.056 0.000 0.821 43 A CB 1.019 19.975 19.000 -0.073 0.000 1.166 43 A HN 0.390 nan 8.150 nan 0.000 0.493 44 V N 1.949 121.916 119.914 0.089 0.000 2.488 44 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 44 V C 0.288 176.425 176.094 0.072 0.000 1.027 44 V CA -0.540 61.829 62.300 0.116 0.000 0.862 44 V CB 1.464 33.393 31.823 0.177 0.000 1.008 44 V HN 0.933 nan 8.190 nan 0.000 0.428 45 S N 6.471 122.202 115.700 0.053 0.000 2.505 45 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 45 S C -0.931 173.696 174.600 0.045 0.000 1.274 45 S CA -0.833 57.390 58.200 0.039 0.000 1.053 45 S CB 1.064 64.279 63.200 0.025 0.000 0.919 45 S HN 0.723 nan 8.310 nan 0.000 0.490 46 P HA 0.208 nan 4.420 nan 0.000 0.261 46 P C -0.247 177.073 177.300 0.033 0.000 1.268 46 P CA -0.047 63.077 63.100 0.041 0.000 0.833 46 P CB 0.220 31.943 31.700 0.038 0.000 1.231 47 E N 0.523 120.740 120.200 0.029 0.000 2.398 47 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 47 E C 0.041 176.657 176.600 0.027 0.000 1.046 47 E CA -0.398 56.018 56.400 0.026 0.000 0.908 47 E CB 1.185 30.899 29.700 0.023 0.000 0.963 47 E HN -0.099 nan 8.360 nan 0.000 0.431 48 V N 2.230 122.161 119.914 0.029 0.000 2.425 48 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 48 V C 0.955 177.069 176.094 0.033 0.000 1.017 48 V CA 0.608 62.927 62.300 0.031 0.000 1.062 48 V CB 0.424 32.270 31.823 0.037 0.000 0.997 48 V HN 0.747 nan 8.190 nan 0.000 0.476 49 A N 3.877 126.709 122.820 0.021 0.000 2.564 49 A HA 0.482 4.802 4.320 -0.000 0.000 0.279 49 A C 0.820 178.397 177.584 -0.012 0.000 1.232 49 A CA 0.370 52.413 52.037 0.011 0.000 0.950 49 A CB 0.180 19.180 19.000 -0.001 0.000 1.138 49 A HN 0.794 nan 8.150 nan 0.000 0.526 50 T N -4.884 109.672 114.554 0.003 0.000 2.926 50 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 50 T C -0.587 174.185 174.700 0.119 0.000 1.054 50 T CA -0.809 61.273 62.100 -0.030 0.000 1.015 50 T CB 0.766 69.601 68.868 -0.055 0.000 1.167 50 T HN 0.201 nan 8.240 nan 0.000 0.526 51 W N 1.413 122.709 121.300 -0.006 0.000 2.257 51 W HA 0.230 4.890 4.660 -0.000 0.000 0.337 51 W C 1.680 178.196 176.519 -0.005 0.000 1.321 51 W CA -1.475 55.867 57.345 -0.005 0.000 1.267 51 W CB -0.737 28.719 29.460 -0.007 0.000 1.187 51 W HN 0.708 nan 8.180 nan 0.000 0.565 52 L N 1.973 123.319 121.223 0.206 0.000 1.997 52 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 52 L C 2.380 179.304 176.870 0.090 0.000 1.074 52 L CA 1.895 56.798 54.840 0.104 0.000 0.763 52 L CB -0.566 41.524 42.059 0.051 0.000 0.890 52 L HN 0.425 nan 8.230 nan 0.000 0.434 53 E N 0.535 120.791 120.200 0.093 0.000 2.485 53 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 53 E C 0.121 176.777 176.600 0.093 0.000 1.098 53 E CA 0.379 56.822 56.400 0.072 0.000 0.878 53 E CB 0.062 29.789 29.700 0.045 0.000 0.939 53 E HN 0.394 nan 8.360 nan 0.000 0.503 54 V N 0.875 120.862 119.914 0.121 0.000 2.570 54 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 54 V C -2.619 173.509 176.094 0.057 0.000 1.005 54 V CA -1.549 60.805 62.300 0.091 0.000 1.111 54 V CB 0.524 32.416 31.823 0.116 0.000 1.259 54 V HN 0.013 nan 8.190 nan 0.000 0.571 55 P HA 0.523 nan 4.420 nan 0.000 0.277 55 P C -0.513 176.792 177.300 0.007 0.000 1.271 55 P CA -0.445 62.672 63.100 0.028 0.000 0.795 55 P CB 1.016 32.734 31.700 0.029 0.000 1.101 56 L N 0.544 121.767 121.223 0.001 0.000 2.399 56 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 56 L C -1.887 174.979 176.870 -0.006 0.000 1.089 56 L CA -1.615 53.218 54.840 -0.012 0.000 0.802 56 L CB -1.087 40.962 42.059 -0.015 0.000 1.180 56 L HN 0.300 nan 8.230 nan 0.000 0.454 57 P HA 0.100 nan 4.420 nan 0.000 0.268 57 P C -2.017 175.285 177.300 0.004 0.000 1.208 57 P CA -0.872 62.222 63.100 -0.009 0.000 0.777 57 P CB -0.008 31.677 31.700 -0.024 0.000 0.875 58 P HA -0.051 nan 4.420 nan 0.000 0.222 58 P C 1.108 178.429 177.300 0.035 0.000 1.153 58 P CA 1.190 64.303 63.100 0.023 0.000 0.798 58 P CB -0.092 31.621 31.700 0.021 0.000 0.796 59 G N -0.038 108.782 108.800 0.033 0.000 3.124 59 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 59 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 59 G C 1.226 176.176 174.900 0.084 0.000 1.181 59 G CA -0.048 45.085 45.100 0.056 0.000 0.803 59 G HN 0.239 nan 8.290 nan 0.000 0.529 60 V N -0.188 119.765 119.914 0.064 0.000 2.949 60 V HA 0.229 4.348 4.120 -0.000 0.000 0.245 60 V C 2.424 178.611 176.094 0.155 0.000 1.086 60 V CA 0.572 62.916 62.300 0.074 0.000 1.097 60 V CB 0.123 31.941 31.823 -0.008 0.000 0.762 60 V HN 0.392 nan 8.190 nan 0.000 0.470 61 L N -0.059 121.233 121.223 0.114 0.000 2.093 61 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 61 L C 2.717 179.668 176.870 0.135 0.000 1.085 61 L CA 1.680 56.590 54.840 0.116 0.000 0.755 61 L CB -0.347 41.758 42.059 0.076 0.000 0.904 61 L HN 0.240 nan 8.230 nan 0.000 0.435 62 R N -0.926 119.651 120.500 0.129 0.000 2.092 62 R HA -0.245 4.095 4.340 -0.000 0.000 0.231 62 R C 2.122 178.506 176.300 0.140 0.000 1.119 62 R CA 1.826 57.991 56.100 0.109 0.000 0.970 62 R CB -0.470 29.884 30.300 0.090 0.000 0.864 62 R HN 0.527 nan 8.270 nan 0.000 0.440 63 W N 1.834 123.145 121.300 0.019 0.000 2.363 63 W HA -0.207 4.453 4.660 -0.000 0.000 0.296 63 W C 1.888 178.436 176.519 0.049 0.000 1.212 63 W CA 1.513 58.872 57.345 0.022 0.000 1.260 63 W CB 0.009 29.468 29.460 -0.002 0.000 1.131 63 W HN 0.149 nan 8.180 nan 0.000 0.530 64 Q N -0.427 119.565 119.800 0.320 0.000 2.167 64 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 64 Q C 2.339 178.350 176.000 0.019 0.000 0.970 64 Q CA 1.410 57.331 55.803 0.198 0.000 0.855 64 Q CB -0.330 28.576 28.738 0.280 0.000 0.911 64 Q HN 0.395 nan 8.270 nan 0.000 0.438 65 Q N 0.722 120.528 119.800 0.010 0.000 2.020 65 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 65 Q C 1.510 177.436 176.000 -0.123 0.000 0.982 65 Q CA 1.241 57.021 55.803 -0.038 0.000 0.838 65 Q CB -0.198 28.536 28.738 -0.007 0.000 0.899 65 Q HN 0.443 nan 8.270 nan 0.000 0.423 66 D N -0.312 119.996 120.400 -0.154 0.000 2.178 66 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 66 D C 1.853 177.983 176.300 -0.284 0.000 0.974 66 D CA 1.028 54.912 54.000 -0.194 0.000 0.841 66 D CB -0.300 40.394 40.800 -0.177 0.000 0.953 66 D HN 0.377 nan 8.370 nan 0.000 0.478 67 H N 0.414 119.138 119.070 -0.576 0.000 2.357 67 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 67 H C 2.100 177.195 175.328 -0.389 0.000 1.082 67 H CA 2.113 57.785 56.048 -0.627 0.000 1.342 67 H CB -0.365 28.779 29.762 -1.029 0.000 1.389 67 H HN 0.111 nan 8.280 nan 0.000 0.511 68 G N 0.283 108.824 108.800 -0.432 0.000 2.418 68 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 68 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 68 G C 1.837 176.460 174.900 -0.462 0.000 1.158 68 G CA 0.573 45.258 45.100 -0.692 0.000 0.771 68 G HN 0.392 nan 8.290 nan 0.000 0.545 69 R N -0.563 119.766 120.500 -0.285 0.000 2.120 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 69 R C 2.191 178.379 176.300 -0.187 0.000 1.123 69 R CA 1.141 57.124 56.100 -0.195 0.000 0.975 69 R CB -0.473 29.746 30.300 -0.135 0.000 0.866 69 R HN 0.445 nan 8.270 nan 0.000 0.446 70 H N -0.052 118.848 119.070 -0.284 0.000 2.462 70 H HA -0.064 4.492 4.556 -0.000 0.000 0.292 70 H C 1.692 176.868 175.328 -0.253 0.000 1.049 70 H CA 0.956 56.856 56.048 -0.246 0.000 1.334 70 H CB 0.470 30.078 29.762 -0.257 0.000 1.404 70 H HN 0.105 nan 8.280 nan 0.000 0.544 71 L N 0.810 121.901 121.223 -0.220 0.000 2.007 71 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 71 L C 2.644 179.433 176.870 -0.134 0.000 1.073 71 L CA 0.966 55.695 54.840 -0.186 0.000 0.744 71 L CB -1.076 40.832 42.059 -0.252 0.000 0.898 71 L HN 0.248 nan 8.230 nan 0.000 0.435 72 I N -0.063 120.412 120.570 -0.158 0.000 2.248 72 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 72 I C 2.138 178.191 176.117 -0.106 0.000 1.107 72 I CA 1.389 62.625 61.300 -0.106 0.000 1.373 72 I CB -1.049 36.886 38.000 -0.108 0.000 1.055 72 I HN 0.316 nan 8.210 nan 0.000 0.418 73 D N 0.807 121.115 120.400 -0.153 0.000 2.097 73 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 73 D C 1.918 178.134 176.300 -0.139 0.000 0.989 73 D CA 1.198 55.098 54.000 -0.166 0.000 0.827 73 D CB -0.267 40.374 40.800 -0.265 0.000 0.966 73 D HN 0.318 nan 8.370 nan 0.000 0.456 74 D N 0.165 120.480 120.400 -0.142 0.000 2.144 74 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 74 D C 1.958 178.229 176.300 -0.047 0.000 0.984 74 D CA 1.060 55.011 54.000 -0.081 0.000 0.834 74 D CB 0.040 40.814 40.800 -0.043 0.000 0.955 74 D HN 0.096 nan 8.370 nan 0.000 0.465 75 A N 0.903 123.697 122.820 -0.043 0.000 1.908 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.385 179.956 177.584 -0.021 0.000 1.181 75 A CA 0.947 52.972 52.037 -0.020 0.000 0.627 75 A CB -0.767 18.225 19.000 -0.013 0.000 0.818 75 A HN 0.223 nan 8.150 nan 0.000 0.445 76 L N -1.131 120.071 121.223 -0.035 0.000 2.291 76 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 76 L C 2.439 179.291 176.870 -0.029 0.000 1.120 76 L CA 1.204 56.026 54.840 -0.030 0.000 0.799 76 L CB -0.255 41.782 42.059 -0.037 0.000 0.925 76 L HN 0.359 nan 8.230 nan 0.000 0.446 77 K N -0.680 119.699 120.400 -0.036 0.000 2.167 77 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 77 K C 2.001 178.590 176.600 -0.019 0.000 1.052 77 K CA 0.743 57.012 56.287 -0.030 0.000 0.956 77 K CB 0.083 32.561 32.500 -0.036 0.000 0.735 77 K HN 0.098 nan 8.250 nan 0.000 0.451 78 V N 0.867 120.773 119.914 -0.013 0.000 2.453 78 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 78 V C 2.184 178.275 176.094 -0.005 0.000 1.048 78 V CA 1.224 63.522 62.300 -0.003 0.000 1.049 78 V CB -0.185 31.642 31.823 0.007 0.000 0.672 78 V HN 0.046 nan 8.190 nan 0.000 0.457 79 V N 0.196 120.106 119.914 -0.007 0.000 2.324 79 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 79 V C 2.455 178.538 176.094 -0.018 0.000 1.060 79 V CA 2.519 64.813 62.300 -0.010 0.000 1.042 79 V CB -0.579 31.240 31.823 -0.008 0.000 0.650 79 V HN 0.678 nan 8.190 nan 0.000 0.450 80 E N -0.357 119.832 120.200 -0.019 0.000 2.047 80 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 80 E C 2.334 178.920 176.600 -0.023 0.000 0.987 80 E CA 1.404 57.791 56.400 -0.022 0.000 0.799 80 E CB -0.092 29.596 29.700 -0.020 0.000 0.752 80 E HN 0.681 nan 8.360 nan 0.000 0.449 81 Q N -0.025 119.764 119.800 -0.018 0.000 2.061 81 Q HA -0.211 4.128 4.340 -0.000 0.000 0.204 81 Q C 2.238 178.224 176.000 -0.022 0.000 0.984 81 Q CA 1.540 57.334 55.803 -0.015 0.000 0.846 81 Q CB -0.238 28.497 28.738 -0.007 0.000 0.902 81 Q HN 0.332 nan 8.270 nan 0.000 0.421 82 A N 0.933 123.739 122.820 -0.024 0.000 1.902 82 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 82 A C 1.353 178.897 177.584 -0.067 0.000 1.181 82 A CA 0.657 52.672 52.037 -0.037 0.000 0.623 82 A CB -0.385 18.598 19.000 -0.029 0.000 0.818 82 A HN 0.237 nan 8.150 nan 0.000 0.443 83 S N 0.939 116.601 115.700 -0.062 0.000 2.546 83 S HA 0.157 4.627 4.470 -0.000 0.000 0.290 83 S C 1.122 175.668 174.600 -0.090 0.000 1.290 83 S CA -0.388 57.765 58.200 -0.078 0.000 1.069 83 S CB 0.582 63.748 63.200 -0.057 0.000 0.846 83 S HN 0.312 nan 8.310 nan 0.000 0.495 84 L N 3.685 124.832 121.223 -0.127 0.000 1.971 84 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 84 L C 2.345 179.166 176.870 -0.082 0.000 1.083 84 L CA 1.784 56.542 54.840 -0.137 0.000 0.753 84 L CB -1.034 40.887 42.059 -0.230 0.000 0.893 84 L HN 0.726 nan 8.230 nan 0.000 0.436 85 R N -0.168 120.287 120.500 -0.074 0.000 1.654 85 R HA 0.217 4.557 4.340 -0.000 0.000 0.124 85 R C 1.855 178.131 176.300 -0.040 0.000 1.833 85 R CA 0.695 56.767 56.100 -0.047 0.000 1.809 85 R CB -1.008 29.270 30.300 -0.038 0.000 1.113 85 R HN 0.046 nan 8.270 nan 0.000 0.531 86 A N 0.785 123.584 122.820 -0.036 0.000 2.014 86 A HA 0.243 4.563 4.320 -0.000 0.000 0.218 86 A C 1.154 178.718 177.584 -0.033 0.000 1.163 86 A CA 1.265 53.284 52.037 -0.030 0.000 0.652 86 A CB -0.924 18.061 19.000 -0.025 0.000 0.808 86 A HN 1.029 nan 8.150 nan 0.000 0.449 87 G N -1.224 107.550 108.800 -0.043 0.000 2.796 87 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.571 87 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.571 87 G C -2.885 171.993 174.900 -0.037 0.000 1.370 87 G CA -0.426 44.648 45.100 -0.044 0.000 0.856 87 G HN 0.406 nan 8.290 nan 0.000 0.538 88 P HA 0.230 nan 4.420 nan 0.000 0.269 88 P C -1.779 175.511 177.300 -0.017 0.000 1.209 88 P CA -0.845 62.239 63.100 -0.025 0.000 0.776 88 P CB 0.382 32.072 31.700 -0.018 0.000 0.876 89 P HA -0.105 nan 4.420 nan 0.000 0.210 89 P C 0.279 177.572 177.300 -0.012 0.000 1.185 89 P CA 1.730 64.822 63.100 -0.013 0.000 0.924 89 P CB -0.349 31.345 31.700 -0.012 0.000 0.786 90 T N 0.073 114.622 114.554 -0.008 0.000 2.875 90 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 90 T C -0.300 174.409 174.700 0.016 0.000 0.995 90 T CA -0.414 61.682 62.100 -0.007 0.000 1.060 90 T CB 1.326 70.183 68.868 -0.019 0.000 0.967 90 T HN -0.348 nan 8.240 nan 0.000 0.476 91 V N 3.726 123.656 119.914 0.026 0.000 2.320 91 V HA 0.257 4.377 4.120 -0.000 0.000 0.268 91 V C -0.177 175.982 176.094 0.108 0.000 1.021 91 V CA -0.771 61.560 62.300 0.051 0.000 0.813 91 V CB 0.146 31.984 31.823 0.025 0.000 1.054 91 V HN 0.900 nan 8.190 nan 0.000 0.444 92 H N 2.103 121.172 119.070 -0.001 0.000 2.483 92 H HA 0.724 5.280 4.556 -0.000 0.000 0.338 92 H C -0.349 174.981 175.328 0.003 0.000 1.152 92 H CA -0.203 55.846 56.048 0.001 0.000 1.264 92 H CB 1.702 31.467 29.762 0.005 0.000 1.510 92 H HN 0.605 nan 8.280 nan 0.000 0.530 93 S N 2.622 118.273 115.700 -0.082 0.000 2.543 93 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 93 S C -1.609 172.863 174.600 -0.213 0.000 1.148 93 S CA -0.732 57.392 58.200 -0.126 0.000 0.914 93 S CB 1.754 64.941 63.200 -0.022 0.000 1.096 93 S HN 0.819 nan 8.310 nan 0.000 0.471 94 E N 2.991 123.091 120.200 -0.166 0.000 2.352 94 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 94 E C -1.629 174.944 176.600 -0.044 0.000 0.930 94 E CA -0.549 55.770 56.400 -0.134 0.000 0.765 94 E CB 1.499 31.077 29.700 -0.204 0.000 1.219 94 E HN 0.666 nan 8.360 nan 0.000 0.434 95 I N 4.027 124.585 120.570 -0.019 0.000 2.464 95 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 95 I C -0.714 175.426 176.117 0.038 0.000 1.040 95 I CA -0.847 60.471 61.300 0.030 0.000 1.153 95 I CB 1.415 39.412 38.000 -0.004 0.000 1.274 95 I HN 0.222 nan 8.210 nan 0.000 0.469 96 V N 7.985 127.927 119.914 0.048 0.000 2.498 96 V HA 0.225 4.345 4.120 -0.000 0.000 0.279 96 V C -1.798 174.324 176.094 0.047 0.000 1.048 96 V CA -1.319 61.001 62.300 0.032 0.000 0.967 96 V CB 1.047 32.880 31.823 0.016 0.000 0.988 96 V HN 0.542 nan 8.190 nan 0.000 0.473 97 P HA 0.458 nan 4.420 nan 0.000 0.219 97 P C -0.508 176.811 177.300 0.032 0.000 1.832 97 P CA 0.223 63.348 63.100 0.042 0.000 1.014 97 P CB 0.553 32.275 31.700 0.036 0.000 1.939 98 A N 0.968 123.805 122.820 0.028 0.000 2.581 98 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 98 A C -0.956 176.633 177.584 0.009 0.000 1.119 98 A CA -0.741 51.307 52.037 0.017 0.000 0.670 98 A CB 0.858 19.865 19.000 0.011 0.000 1.280 98 A HN 0.247 nan 8.150 nan 0.000 0.425 99 A N 0.007 122.828 122.820 0.002 0.000 2.477 99 A HA 0.548 4.868 4.320 -0.000 0.000 0.246 99 A C 1.457 179.029 177.584 -0.020 0.000 1.078 99 A CA 0.541 52.574 52.037 -0.008 0.000 0.770 99 A CB -0.181 18.813 19.000 -0.009 0.000 1.011 99 A HN 2.315 nan 8.150 nan 0.000 0.494 100 A N 2.674 125.474 122.820 -0.033 0.000 1.873 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 100 A C 2.007 179.571 177.584 -0.033 0.000 1.193 100 A CA 2.311 54.320 52.037 -0.047 0.000 0.629 100 A CB -1.023 17.938 19.000 -0.065 0.000 0.826 100 A HN 0.915 nan 8.150 nan 0.000 0.447 101 V N 0.397 120.292 119.914 -0.032 0.000 2.270 101 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 101 V C -0.083 175.993 176.094 -0.029 0.000 1.043 101 V CA 2.380 64.661 62.300 -0.032 0.000 1.014 101 V CB -1.601 30.194 31.823 -0.047 0.000 0.645 101 V HN 0.378 nan 8.190 nan 0.000 0.447 102 P HA -0.181 nan 4.420 nan 0.000 0.216 102 P C 1.956 179.256 177.300 -0.001 0.000 1.150 102 P CA 2.212 65.298 63.100 -0.023 0.000 0.843 102 P CB -0.171 31.515 31.700 -0.023 0.000 0.787 103 T N -1.458 113.094 114.554 -0.003 0.000 2.770 103 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 103 T C 1.765 176.471 174.700 0.011 0.000 1.039 103 T CA 0.967 63.069 62.100 0.003 0.000 1.142 103 T CB -0.835 68.032 68.868 -0.002 0.000 0.868 103 T HN -0.085 nan 8.240 nan 0.000 0.435 104 L N 0.736 121.963 121.223 0.006 0.000 2.093 104 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 104 L C 2.798 179.694 176.870 0.043 0.000 1.085 104 L CA 0.779 55.628 54.840 0.015 0.000 0.755 104 L CB -0.459 41.601 42.059 0.002 0.000 0.904 104 L HN 0.186 nan 8.230 nan 0.000 0.435 105 V N -0.083 119.861 119.914 0.050 0.000 2.343 105 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 105 V C 2.128 178.314 176.094 0.153 0.000 1.051 105 V CA 2.189 64.553 62.300 0.106 0.000 1.036 105 V CB -0.388 31.488 31.823 0.089 0.000 0.654 105 V HN 0.465 nan 8.190 nan 0.000 0.451 106 D N -0.571 119.879 120.400 0.084 0.000 2.117 106 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 106 D C 2.158 178.478 176.300 0.033 0.000 0.982 106 D CA 1.364 55.393 54.000 0.048 0.000 0.828 106 D CB -0.116 40.698 40.800 0.022 0.000 0.967 106 D HN 0.335 nan 8.370 nan 0.000 0.464 107 M N -0.123 119.500 119.600 0.039 0.000 2.374 107 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 107 M C 2.036 178.365 176.300 0.048 0.000 1.067 107 M CA 0.958 56.279 55.300 0.035 0.000 1.103 107 M CB -0.085 32.532 32.600 0.028 0.000 1.402 107 M HN 0.085 nan 8.290 nan 0.000 0.444 108 S N 0.190 115.936 115.700 0.076 0.000 2.474 108 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 108 S C 1.594 176.252 174.600 0.097 0.000 0.997 108 S CA 0.662 58.919 58.200 0.096 0.000 0.949 108 S CB -0.373 62.903 63.200 0.126 0.000 0.766 108 S HN 0.456 nan 8.310 nan 0.000 0.517 109 K N 1.035 121.465 120.400 0.050 0.000 2.280 109 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 109 K C 0.331 176.936 176.600 0.008 0.000 1.047 109 K CA 1.261 57.536 56.287 -0.020 0.000 0.942 109 K CB -0.052 32.369 32.500 -0.131 0.000 0.739 109 K HN 0.443 nan 8.250 nan 0.000 0.457 110 D N -0.368 120.047 120.400 0.024 0.000 2.623 110 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 110 D C -0.667 175.658 176.300 0.042 0.000 1.294 110 D CA 0.074 54.092 54.000 0.028 0.000 0.824 110 D CB 0.919 41.733 40.800 0.024 0.000 1.070 110 D HN 0.088 nan 8.370 nan 0.000 0.487 111 A N -0.185 122.666 122.820 0.052 0.000 2.354 111 A HA 0.555 4.875 4.320 -0.000 0.000 0.321 111 A C 1.046 178.666 177.584 0.061 0.000 1.125 111 A CA -0.488 51.583 52.037 0.058 0.000 0.799 111 A CB 1.617 20.654 19.000 0.061 0.000 1.293 111 A HN -0.058 nan 8.150 nan 0.000 0.452 112 V N 0.007 119.959 119.914 0.063 0.000 2.436 112 V HA 0.126 4.246 4.120 -0.000 0.000 0.240 112 V C 0.040 176.180 176.094 0.077 0.000 1.040 112 V CA 1.130 63.470 62.300 0.067 0.000 1.052 112 V CB -0.363 31.498 31.823 0.065 0.000 0.707 112 V HN 0.608 nan 8.190 nan 0.000 0.469 113 L N -0.221 121.054 121.223 0.087 0.000 2.388 113 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 113 L C -0.662 176.259 176.870 0.085 0.000 0.998 113 L CA -0.414 54.486 54.840 0.099 0.000 0.817 113 L CB 1.772 43.927 42.059 0.161 0.000 1.338 113 L HN 0.192 nan 8.230 nan 0.000 0.414 114 M N 3.618 123.253 119.600 0.058 0.000 2.114 114 M HA 0.645 5.125 4.480 -0.000 0.000 0.332 114 M C -1.695 174.611 176.300 0.010 0.000 1.014 114 M CA -0.303 55.019 55.300 0.037 0.000 0.956 114 M CB 1.259 33.874 32.600 0.024 0.000 1.551 114 M HN 0.169 nan 8.290 nan 0.000 0.427 115 V N 6.538 126.466 119.914 0.023 0.000 2.409 115 V HA 0.844 4.964 4.120 -0.000 0.000 0.291 115 V C -0.712 175.363 176.094 -0.031 0.000 1.020 115 V CA -0.602 61.690 62.300 -0.013 0.000 0.848 115 V CB 1.481 33.355 31.823 0.085 0.000 0.990 115 V HN 0.788 nan 8.190 nan 0.000 0.430 116 V N 1.772 121.636 119.914 -0.084 0.000 3.114 116 V HA 0.985 5.105 4.120 -0.000 0.000 0.308 116 V C 0.409 176.433 176.094 -0.118 0.000 1.168 116 V CA -0.552 61.703 62.300 -0.075 0.000 1.015 116 V CB 1.540 33.325 31.823 -0.064 0.000 1.050 116 V HN 0.886 nan 8.190 nan 0.000 0.433 117 G N -0.562 108.184 108.800 -0.089 0.000 2.636 117 G HA2 0.306 4.266 3.960 -0.000 0.000 0.246 117 G HA3 0.306 4.266 3.960 -0.000 0.000 0.246 117 G C 1.003 175.825 174.900 -0.129 0.000 1.216 117 G CA 0.273 45.307 45.100 -0.110 0.000 0.854 117 G HN 1.771 nan 8.290 nan 0.000 0.572 118 C N 0.593 119.798 119.300 -0.159 0.000 2.507 118 C HA 0.470 4.930 4.460 -0.000 0.000 0.280 118 C C 0.837 175.791 174.990 -0.059 0.000 1.345 118 C CA -0.213 58.723 59.018 -0.136 0.000 1.736 118 C CB -1.318 26.308 27.740 -0.190 0.000 2.060 118 C HN 0.422 nan 8.230 nan 0.000 0.498 119 L N 0.986 122.188 121.223 -0.035 0.000 2.362 119 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 119 L C 0.799 177.669 176.870 0.001 0.000 1.002 119 L CA 0.124 54.956 54.840 -0.014 0.000 0.818 119 L CB 1.892 43.949 42.059 -0.004 0.000 1.298 119 L HN 0.419 nan 8.230 nan 0.000 0.420 120 G N -0.167 108.641 108.800 0.014 0.000 2.940 120 G HA2 0.277 4.237 3.960 -0.000 0.000 0.164 120 G HA3 0.277 4.237 3.960 -0.000 0.000 0.164 120 G C 0.818 175.752 174.900 0.056 0.000 1.326 120 G CA 0.444 45.562 45.100 0.030 0.000 1.020 120 G HN 0.613 nan 8.290 nan 0.000 0.586 121 S N -1.358 114.384 115.700 0.071 0.000 2.446 121 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 121 S C 1.841 176.500 174.600 0.097 0.000 1.016 121 S CA 0.970 59.223 58.200 0.089 0.000 0.943 121 S CB 0.034 63.299 63.200 0.108 0.000 0.786 121 S HN 0.856 nan 8.310 nan 0.000 0.508 122 G N 2.923 111.784 108.800 0.101 0.000 3.562 122 G HA2 0.288 4.248 3.960 -0.000 0.000 0.279 122 G HA3 0.288 4.248 3.960 -0.000 0.000 0.279 122 G C 0.257 175.294 174.900 0.230 0.000 1.314 122 G CA -0.889 44.292 45.100 0.136 0.000 1.189 122 G HN 0.666 nan 8.290 nan 0.000 0.562 123 R N -0.376 120.243 120.500 0.199 0.000 2.532 123 R HA 0.706 5.046 4.340 -0.000 0.000 0.272 123 R C -0.659 175.857 176.300 0.360 0.000 1.032 123 R CA -0.858 55.357 56.100 0.192 0.000 1.089 123 R CB 1.156 31.501 30.300 0.074 0.000 1.098 123 R HN 0.245 nan 8.270 nan 0.000 0.526 124 W N -0.579 120.724 121.300 0.003 0.000 3.146 124 W HA 0.305 4.965 4.660 -0.000 0.000 0.319 124 W C -2.550 173.970 176.519 0.002 0.000 1.258 124 W CA -2.756 54.590 57.345 0.002 0.000 1.189 124 W CB -0.640 28.820 29.460 -0.001 0.000 1.412 124 W HN 0.393 nan 8.180 nan 0.000 0.567 125 P HA -0.283 nan 4.420 nan 0.000 0.229 125 P C 1.801 179.035 177.300 -0.109 0.000 1.147 125 P CA 3.880 67.001 63.100 0.037 0.000 0.949 125 P CB -0.511 31.257 31.700 0.114 0.000 0.786 126 G N -0.596 108.051 108.800 -0.255 0.000 2.414 126 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 126 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 126 G C 0.754 175.422 174.900 -0.386 0.000 1.188 126 G CA 0.222 45.115 45.100 -0.345 0.000 0.783 126 G HN 0.293 nan 8.290 nan 0.000 0.537 127 R N 0.151 120.295 120.500 -0.593 0.000 2.784 127 R HA 0.359 4.699 4.340 -0.000 0.000 0.266 127 R C 0.777 176.936 176.300 -0.234 0.000 1.044 127 R CA 0.456 56.303 56.100 -0.423 0.000 1.151 127 R CB 0.385 30.386 30.300 -0.499 0.000 1.037 127 R HN 0.398 nan 8.270 nan 0.000 0.478 128 L N -1.354 119.773 121.223 -0.160 0.000 3.386 128 L HA 0.469 4.809 4.340 -0.000 0.000 0.307 128 L C -0.906 175.929 176.870 -0.059 0.000 1.235 128 L CA -0.289 54.496 54.840 -0.092 0.000 1.056 128 L CB 0.748 42.760 42.059 -0.078 0.000 1.453 128 L HN 0.332 nan 8.230 nan 0.000 0.615 129 L N 1.296 122.475 121.223 -0.073 0.000 2.676 129 L HA 0.794 5.134 4.340 -0.000 0.000 0.262 129 L C 0.209 177.049 176.870 -0.051 0.000 0.932 129 L CA -0.043 54.766 54.840 -0.052 0.000 0.932 129 L CB 1.824 43.857 42.059 -0.043 0.000 1.355 129 L HN 0.135 nan 8.230 nan 0.000 0.421 130 G N 0.833 109.610 108.800 -0.038 0.000 2.616 130 G HA2 0.387 4.347 3.960 -0.000 0.000 0.268 130 G HA3 0.387 4.347 3.960 -0.000 0.000 0.268 130 G C 0.861 175.753 174.900 -0.014 0.000 1.213 130 G CA 0.221 45.308 45.100 -0.021 0.000 0.926 130 G HN 0.816 nan 8.290 nan 0.000 0.523 131 S N -1.122 114.578 115.700 -0.001 0.000 2.402 131 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 131 S C 2.171 176.769 174.600 -0.003 0.000 1.021 131 S CA 1.301 59.502 58.200 0.003 0.000 0.974 131 S CB -0.276 62.930 63.200 0.009 0.000 0.800 131 S HN 0.263 nan 8.310 nan 0.000 0.484 132 V N 3.052 122.959 119.914 -0.011 0.000 2.283 132 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 132 V C 3.140 179.223 176.094 -0.019 0.000 1.039 132 V CA 1.899 64.188 62.300 -0.018 0.000 1.016 132 V CB -1.323 30.483 31.823 -0.029 0.000 0.650 132 V HN 0.759 nan 8.190 nan 0.000 0.449 133 S N 0.062 115.744 115.700 -0.030 0.000 2.370 133 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 133 S C 2.179 176.762 174.600 -0.030 0.000 1.033 133 S CA 1.899 60.073 58.200 -0.042 0.000 1.011 133 S CB -0.794 62.369 63.200 -0.062 0.000 0.852 133 S HN 0.527 nan 8.310 nan 0.000 0.457 134 S N 1.948 117.638 115.700 -0.018 0.000 2.356 134 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 134 S C 2.098 176.714 174.600 0.027 0.000 1.032 134 S CA 1.469 59.665 58.200 -0.006 0.000 1.005 134 S CB -1.324 61.874 63.200 -0.003 0.000 0.867 134 S HN 0.720 nan 8.310 nan 0.000 0.449 135 G N 1.096 109.925 108.800 0.048 0.000 2.408 135 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 135 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 135 G C 1.373 176.365 174.900 0.152 0.000 1.150 135 G CA 0.829 46.003 45.100 0.124 0.000 0.776 135 G HN 0.469 nan 8.290 nan 0.000 0.542 136 L N -0.057 121.198 121.223 0.054 0.000 2.093 136 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 136 L C 2.533 179.405 176.870 0.003 0.000 1.085 136 L CA 0.883 55.741 54.840 0.030 0.000 0.755 136 L CB -0.632 41.425 42.059 -0.004 0.000 0.904 136 L HN 0.111 nan 8.230 nan 0.000 0.435 137 L N -0.806 120.406 121.223 -0.017 0.000 2.265 137 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 137 L C 2.404 179.223 176.870 -0.085 0.000 1.117 137 L CA 1.565 56.373 54.840 -0.053 0.000 0.782 137 L CB -0.568 41.458 42.059 -0.055 0.000 0.914 137 L HN 0.254 nan 8.230 nan 0.000 0.441 138 R N -2.966 117.483 120.500 -0.084 0.000 2.282 138 R HA 0.133 4.473 4.340 -0.000 0.000 0.195 138 R C 1.025 177.023 176.300 -0.504 0.000 0.909 138 R CA 0.334 56.273 56.100 -0.269 0.000 1.039 138 R CB 0.230 30.360 30.300 -0.283 0.000 1.015 138 R HN 0.426 nan 8.270 nan 0.000 0.513 139 H N -1.075 117.932 119.070 -0.106 0.000 3.643 139 H HA 0.336 4.892 4.556 -0.000 0.000 0.256 139 H C 0.088 175.259 175.328 -0.261 0.000 1.107 139 H CA 0.056 56.010 56.048 -0.156 0.000 1.175 139 H CB 0.658 30.366 29.762 -0.090 0.000 1.519 139 H HN 0.074 nan 8.280 nan 0.000 0.565 140 A N 0.676 123.457 122.820 -0.066 0.000 2.555 140 A HA -0.048 4.272 4.320 -0.000 0.000 0.233 140 A C -0.137 177.342 177.584 -0.176 0.000 1.060 140 A CA 0.289 52.288 52.037 -0.063 0.000 0.759 140 A CB 0.004 18.997 19.000 -0.012 0.000 0.995 140 A HN 0.600 nan 8.150 nan 0.000 0.506 141 H N -0.390 118.699 119.070 0.031 0.000 2.519 141 H HA 0.325 4.881 4.556 -0.000 0.000 0.289 141 H C 0.282 175.624 175.328 0.023 0.000 1.040 141 H CA 0.632 56.696 56.048 0.026 0.000 1.165 141 H CB 0.087 29.866 29.762 0.029 0.000 1.462 141 H HN 0.870 nan 8.280 nan 0.000 0.555 142 C N -3.272 116.080 119.300 0.087 0.000 3.288 142 C HA 0.526 4.986 4.460 -0.000 0.000 0.318 142 C C -2.870 172.137 174.990 0.028 0.000 1.356 142 C CA -2.632 56.424 59.018 0.063 0.000 1.359 142 C CB 1.876 29.661 27.740 0.074 0.000 1.688 142 C HN -0.027 nan 8.230 nan 0.000 0.467 143 P HA 0.192 nan 4.420 nan 0.000 0.264 143 P C -0.640 176.657 177.300 -0.004 0.000 1.179 143 P CA 0.352 63.456 63.100 0.006 0.000 0.763 143 P CB 0.306 32.020 31.700 0.023 0.000 0.806 144 V N 4.745 124.637 119.914 -0.036 0.000 2.448 144 V HA 0.229 4.349 4.120 -0.000 0.000 0.295 144 V C 0.096 176.123 176.094 -0.112 0.000 1.025 144 V CA -0.618 61.647 62.300 -0.059 0.000 0.859 144 V CB 2.088 33.874 31.823 -0.062 0.000 0.988 144 V HN 0.187 nan 8.190 nan 0.000 0.431 145 V N 5.993 125.814 119.914 -0.155 0.000 2.370 145 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 145 V C -0.039 175.859 176.094 -0.327 0.000 1.029 145 V CA -0.494 61.621 62.300 -0.308 0.000 0.870 145 V CB 1.399 32.914 31.823 -0.514 0.000 0.984 145 V HN 0.562 nan 8.190 nan 0.000 0.451 146 I N 6.136 126.500 120.570 -0.343 0.000 2.321 146 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 146 I C -0.236 175.557 176.117 -0.542 0.000 0.998 146 I CA -0.322 60.755 61.300 -0.372 0.000 1.227 146 I CB 1.478 39.294 38.000 -0.306 0.000 1.368 146 I HN 0.432 nan 8.210 nan 0.000 0.466 147 I N 6.412 126.674 120.570 -0.513 0.000 2.441 147 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 147 I C 0.219 176.032 176.117 -0.507 0.000 0.994 147 I CA -0.307 60.706 61.300 -0.479 0.000 1.144 147 I CB 1.193 39.027 38.000 -0.277 0.000 1.314 147 I HN 0.375 nan 8.210 nan 0.000 0.445 148 H N 4.081 123.099 119.070 -0.086 0.000 2.472 148 H HA 0.228 4.784 4.556 -0.000 0.000 0.338 148 H C -0.227 175.083 175.328 -0.030 0.000 1.133 148 H CA -0.676 55.339 56.048 -0.055 0.000 1.216 148 H CB 1.440 31.169 29.762 -0.056 0.000 1.497 148 H HN 0.593 nan 8.280 nan 0.000 0.500 149 D N 0.416 120.869 120.400 0.089 0.000 2.368 149 D HA -0.101 4.539 4.640 -0.000 0.000 0.250 149 D C 0.414 176.748 176.300 0.057 0.000 1.142 149 D CA 0.506 54.539 54.000 0.056 0.000 0.925 149 D CB -0.126 40.700 40.800 0.043 0.000 0.896 149 D HN 0.627 nan 8.370 nan 0.000 0.525 150 E N -0.486 119.757 120.200 0.071 0.000 2.759 150 E HA 0.066 4.416 4.350 -0.000 0.000 0.220 150 E C -0.632 176.001 176.600 0.055 0.000 0.974 150 E CA -0.537 55.892 56.400 0.049 0.000 1.148 150 E CB 0.522 30.238 29.700 0.025 0.000 1.059 150 E HN 0.150 nan 8.360 nan 0.000 0.493 151 D N 1.574 122.021 120.400 0.078 0.000 2.390 151 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 151 D C -0.236 176.114 176.300 0.083 0.000 1.144 151 D CA 0.305 54.355 54.000 0.082 0.000 0.880 151 D CB 1.317 42.168 40.800 0.085 0.000 1.182 151 D HN -0.179 nan 8.370 nan 0.000 0.451 152 S N 1.409 117.156 115.700 0.079 0.000 2.443 152 S HA 0.147 4.617 4.470 -0.000 0.000 0.284 152 S C 1.211 175.885 174.600 0.123 0.000 1.206 152 S CA -0.533 57.717 58.200 0.083 0.000 1.074 152 S CB 0.621 63.859 63.200 0.064 0.000 0.963 152 S HN 0.274 nan 8.310 nan 0.000 0.501 153 V N 4.122 124.112 119.914 0.127 0.000 3.371 153 V HA 0.066 4.186 4.120 -0.000 0.000 0.246 153 V C 1.797 177.949 176.094 0.096 0.000 1.303 153 V CA 0.194 62.589 62.300 0.159 0.000 1.156 153 V CB -0.169 31.784 31.823 0.217 0.000 0.929 153 V HN 0.677 nan 8.190 nan 0.000 0.459 154 M N 0.961 120.607 119.600 0.077 0.000 2.077 154 M HA 0.120 4.600 4.480 -0.000 0.000 0.261 154 M C -1.437 174.905 176.300 0.071 0.000 1.070 154 M CA 1.494 56.828 55.300 0.057 0.000 1.125 154 M CB -1.159 31.470 32.600 0.047 0.000 1.339 154 M HN 0.144 nan 8.290 nan 0.000 0.409 155 P HA -0.045 nan 4.420 nan 0.000 0.262 155 P C -1.109 176.267 177.300 0.127 0.000 1.182 155 P CA 0.904 64.051 63.100 0.078 0.000 0.761 155 P CB 0.067 31.799 31.700 0.054 0.000 0.795 156 H N 2.709 121.782 119.070 0.004 0.000 3.038 156 H HA 0.374 4.930 4.556 -0.000 0.000 0.362 156 H C -2.625 172.702 175.328 -0.001 0.000 1.167 156 H CA -1.807 54.240 56.048 -0.002 0.000 1.197 156 H CB 1.588 31.343 29.762 -0.011 0.000 1.840 156 H HN 0.231 nan 8.280 nan 0.000 0.540 157 P HA 0.187 nan 4.420 nan 0.000 0.281 157 P C -0.746 176.433 177.300 -0.202 0.000 1.252 157 P CA -0.575 62.090 63.100 -0.726 0.000 0.778 157 P CB 1.013 32.343 31.700 -0.617 0.000 0.895 158 Q N 1.510 121.275 119.800 -0.060 0.000 2.293 158 Q HA 0.067 4.407 4.340 -0.000 0.000 0.263 158 Q C 0.558 176.548 176.000 -0.016 0.000 1.002 158 Q CA 0.349 56.150 55.803 -0.004 0.000 0.910 158 Q CB 0.861 29.627 28.738 0.047 0.000 1.185 158 Q HN 0.262 nan 8.270 nan 0.000 0.401 159 Q N 2.097 121.886 119.800 -0.018 0.000 2.402 159 Q HA 0.336 4.676 4.340 -0.000 0.000 0.206 159 Q C -0.314 175.685 176.000 -0.003 0.000 0.919 159 Q CA 0.498 56.291 55.803 -0.016 0.000 0.923 159 Q CB 0.433 29.158 28.738 -0.020 0.000 1.048 159 Q HN 0.732 nan 8.270 nan 0.000 0.515 160 A N 2.627 125.449 122.820 0.004 0.000 2.531 160 A HA 0.236 4.556 4.320 -0.000 0.000 0.236 160 A C -2.120 175.466 177.584 0.004 0.000 1.062 160 A CA -0.898 51.142 52.037 0.005 0.000 0.760 160 A CB -0.373 18.634 19.000 0.012 0.000 0.995 160 A HN 0.078 nan 8.150 nan 0.000 0.501 161 P HA 0.256 nan 4.420 nan 0.000 0.275 161 P C -0.642 176.642 177.300 -0.027 0.000 1.266 161 P CA -0.302 62.787 63.100 -0.019 0.000 0.793 161 P CB 0.582 32.266 31.700 -0.027 0.000 1.074 162 V N 1.499 121.380 119.914 -0.056 0.000 2.370 162 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 162 V C 0.426 176.453 176.094 -0.112 0.000 1.029 162 V CA -0.524 61.731 62.300 -0.075 0.000 0.870 162 V CB 0.720 32.482 31.823 -0.101 0.000 0.984 162 V HN 0.358 nan 8.190 nan 0.000 0.451 163 L N 7.034 128.205 121.223 -0.087 0.000 2.289 163 L HA 0.744 5.084 4.340 -0.000 0.000 0.285 163 L C -0.432 176.369 176.870 -0.115 0.000 1.049 163 L CA 0.229 55.013 54.840 -0.094 0.000 0.804 163 L CB 1.599 43.621 42.059 -0.062 0.000 1.195 163 L HN 0.470 nan 8.230 nan 0.000 0.428 164 V N 4.756 124.588 119.914 -0.137 0.000 2.709 164 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 164 V C -0.046 175.989 176.094 -0.100 0.000 1.062 164 V CA -0.060 62.154 62.300 -0.143 0.000 0.901 164 V CB 1.916 33.603 31.823 -0.227 0.000 1.003 164 V HN 0.923 nan 8.190 nan 0.000 0.425 165 G N 5.438 114.191 108.800 -0.078 0.000 2.329 165 G HA2 0.579 4.539 3.960 -0.000 0.000 0.309 165 G HA3 0.579 4.539 3.960 -0.000 0.000 0.309 165 G C -0.881 174.003 174.900 -0.027 0.000 1.110 165 G CA -0.332 44.742 45.100 -0.044 0.000 0.923 165 G HN 0.916 nan 8.290 nan 0.000 0.430 166 V N 2.406 122.335 119.914 0.025 0.000 2.630 166 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 166 V C 0.101 176.299 176.094 0.174 0.000 1.046 166 V CA -0.567 61.766 62.300 0.055 0.000 0.934 166 V CB 2.034 33.879 31.823 0.036 0.000 1.003 166 V HN 0.854 nan 8.190 nan 0.000 0.451 167 D N 0.492 120.974 120.400 0.136 0.000 2.523 167 D HA 0.220 4.860 4.640 -0.000 0.000 0.269 167 D C 1.047 177.413 176.300 0.111 0.000 1.374 167 D CA 0.633 54.751 54.000 0.196 0.000 0.820 167 D CB 0.628 41.482 40.800 0.090 0.000 1.211 167 D HN 1.065 nan 8.370 nan 0.000 0.502 168 G N 0.780 109.621 108.800 0.068 0.000 2.241 168 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 168 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 168 G C 0.514 175.443 174.900 0.048 0.000 0.998 168 G CA 0.438 45.568 45.100 0.051 0.000 0.621 168 G HN 1.009 nan 8.290 nan 0.000 0.519 169 S N 0.615 116.337 115.700 0.037 0.000 2.589 169 S HA 0.548 5.018 4.470 -0.000 0.000 0.265 169 S C 1.867 176.487 174.600 0.034 0.000 1.342 169 S CA 0.921 59.136 58.200 0.025 0.000 1.005 169 S CB 1.520 64.724 63.200 0.005 0.000 0.909 169 S HN 1.699 nan 8.310 nan 0.000 0.555 170 S N 1.438 117.155 115.700 0.030 0.000 2.382 170 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 170 S C 2.003 176.624 174.600 0.034 0.000 1.027 170 S CA 0.786 59.011 58.200 0.040 0.000 0.991 170 S CB -1.319 61.901 63.200 0.032 0.000 0.823 170 S HN 1.179 nan 8.310 nan 0.000 0.469 171 A N 0.975 123.802 122.820 0.012 0.000 2.019 171 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 171 A C 2.374 179.956 177.584 -0.004 0.000 1.164 171 A CA 1.652 53.688 52.037 -0.002 0.000 0.644 171 A CB -1.068 17.918 19.000 -0.024 0.000 0.805 171 A HN 0.583 nan 8.150 nan 0.000 0.449 172 S N -1.158 114.544 115.700 0.003 0.000 2.446 172 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 172 S C 1.908 176.507 174.600 -0.003 0.000 1.016 172 S CA 0.841 59.037 58.200 -0.006 0.000 0.943 172 S CB -0.256 62.949 63.200 0.008 0.000 0.786 172 S HN 0.541 nan 8.310 nan 0.000 0.508 173 E N 1.342 121.570 120.200 0.047 0.000 2.047 173 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 173 E C 2.067 178.711 176.600 0.074 0.000 0.987 173 E CA 0.700 57.165 56.400 0.108 0.000 0.799 173 E CB -0.561 29.252 29.700 0.188 0.000 0.752 173 E HN 0.466 nan 8.360 nan 0.000 0.449 174 L N 0.516 121.776 121.223 0.062 0.000 2.012 174 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 174 L C 2.383 179.245 176.870 -0.013 0.000 1.073 174 L CA 1.563 56.432 54.840 0.049 0.000 0.748 174 L CB -0.340 41.742 42.059 0.039 0.000 0.891 174 L HN 0.078 nan 8.230 nan 0.000 0.431 175 A N -1.010 121.783 122.820 -0.045 0.000 1.940 175 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 175 A C 2.203 179.688 177.584 -0.165 0.000 1.176 175 A CA 2.388 54.374 52.037 -0.086 0.000 0.631 175 A CB -0.974 17.977 19.000 -0.081 0.000 0.814 175 A HN 0.515 nan 8.150 nan 0.000 0.446 176 T N 0.346 114.758 114.554 -0.237 0.000 2.674 176 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 176 T C 2.284 176.664 174.700 -0.534 0.000 1.039 176 T CA 1.670 63.494 62.100 -0.460 0.000 1.150 176 T CB -0.611 67.857 68.868 -0.666 0.000 0.864 176 T HN 0.631 nan 8.240 nan 0.000 0.427 177 A N 1.502 124.046 122.820 -0.460 0.000 1.884 177 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 177 A C 2.319 179.879 177.584 -0.040 0.000 1.197 177 A CA 1.696 53.648 52.037 -0.143 0.000 0.637 177 A CB -1.022 18.103 19.000 0.209 0.000 0.827 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 I N -0.385 120.159 120.570 -0.045 0.000 2.208 178 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 178 I C 2.982 179.056 176.117 -0.072 0.000 1.097 178 I CA 1.165 62.454 61.300 -0.018 0.000 1.363 178 I CB -0.452 37.541 38.000 -0.011 0.000 1.051 178 I HN 0.390 nan 8.210 nan 0.000 0.413 179 A N 0.663 123.377 122.820 -0.177 0.000 1.902 179 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 179 A C 2.087 179.465 177.584 -0.343 0.000 1.181 179 A CA 1.601 53.475 52.037 -0.271 0.000 0.623 179 A CB -0.867 17.896 19.000 -0.396 0.000 0.818 179 A HN 0.311 nan 8.150 nan 0.000 0.443 180 F N 0.161 119.891 119.950 -0.367 0.000 2.128 180 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 180 F C 2.283 177.822 175.800 -0.434 0.000 1.100 180 F CA 1.503 59.179 58.000 -0.539 0.000 1.260 180 F CB -0.389 38.038 39.000 -0.955 0.000 1.009 180 F HN 0.315 nan 8.300 nan 0.000 0.476 181 D N 0.585 120.949 120.400 -0.060 0.000 2.126 181 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 181 D C 2.014 178.378 176.300 0.107 0.000 1.001 181 D CA 1.777 55.864 54.000 0.144 0.000 0.841 181 D CB -0.175 40.723 40.800 0.164 0.000 0.949 181 D HN 0.262 nan 8.370 nan 0.000 0.446 182 E N -0.153 120.072 120.200 0.042 0.000 2.150 182 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 182 E C 1.823 178.440 176.600 0.028 0.000 0.985 182 E CA 1.252 57.677 56.400 0.041 0.000 0.814 182 E CB -0.325 29.401 29.700 0.044 0.000 0.752 182 E HN 0.343 nan 8.360 nan 0.000 0.466 183 A N 0.007 122.824 122.820 -0.005 0.000 1.872 183 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 183 A C 2.342 179.967 177.584 0.069 0.000 1.187 183 A CA 1.766 53.801 52.037 -0.004 0.000 0.614 183 A CB -0.830 18.118 19.000 -0.088 0.000 0.826 183 A HN 0.392 nan 8.150 nan 0.000 0.442 184 S N 0.066 115.851 115.700 0.143 0.000 2.368 184 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 184 S C 2.024 176.705 174.600 0.135 0.000 1.029 184 S CA 1.157 59.476 58.200 0.198 0.000 0.988 184 S CB -0.521 62.899 63.200 0.367 0.000 0.838 184 S HN 0.566 nan 8.310 nan 0.000 0.462 185 R N 1.084 121.657 120.500 0.121 0.000 2.105 185 R HA 0.086 4.426 4.340 -0.000 0.000 0.239 185 R C 2.628 178.959 176.300 0.052 0.000 1.135 185 R CA 1.503 57.650 56.100 0.078 0.000 0.967 185 R CB -0.257 30.081 30.300 0.062 0.000 0.861 185 R HN 0.441 nan 8.270 nan 0.000 0.442 186 R N 0.225 120.753 120.500 0.047 0.000 2.275 186 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 186 R C 0.292 176.619 176.300 0.045 0.000 0.989 186 R CA 0.040 56.164 56.100 0.039 0.000 1.016 186 R CB -0.220 30.098 30.300 0.031 0.000 0.918 186 R HN 0.339 nan 8.270 nan 0.000 0.473 187 N N 0.595 119.328 118.700 0.055 0.000 2.727 187 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 187 N C -1.178 174.355 175.510 0.039 0.000 1.040 187 N CA 0.321 53.403 53.050 0.053 0.000 0.712 187 N CB -0.473 38.040 38.487 0.044 0.000 0.912 187 N HN -0.066 nan 8.380 nan 0.000 0.545 188 V N -0.663 119.273 119.914 0.038 0.000 3.156 188 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 188 V C 0.193 176.300 176.094 0.021 0.000 1.208 188 V CA -0.932 61.381 62.300 0.022 0.000 1.063 188 V CB 1.814 33.644 31.823 0.012 0.000 1.098 188 V HN 0.037 nan 8.190 nan 0.000 0.452 189 D N 0.668 121.072 120.400 0.007 0.000 2.387 189 D HA 0.584 5.224 4.640 -0.000 0.000 0.251 189 D C -0.692 175.580 176.300 -0.047 0.000 1.141 189 D CA -0.080 53.919 54.000 -0.001 0.000 0.987 189 D CB 1.975 42.777 40.800 0.004 0.000 1.116 189 D HN 0.474 nan 8.370 nan 0.000 0.491 190 L N 0.221 121.399 121.223 -0.075 0.000 2.385 190 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 190 L C -1.459 175.331 176.870 -0.133 0.000 0.990 190 L CA -0.671 54.063 54.840 -0.176 0.000 0.821 190 L CB 1.768 43.595 42.059 -0.387 0.000 1.279 190 L HN 0.026 nan 8.230 nan 0.000 0.412 191 V N 4.887 124.721 119.914 -0.133 0.000 2.313 191 V HA 0.584 4.704 4.120 -0.000 0.000 0.278 191 V C 0.372 176.403 176.094 -0.106 0.000 1.017 191 V CA -0.450 61.798 62.300 -0.087 0.000 0.823 191 V CB 1.165 32.956 31.823 -0.055 0.000 1.010 191 V HN 0.849 nan 8.190 nan 0.000 0.443 192 A N 6.032 128.801 122.820 -0.084 0.000 2.320 192 A HA 0.800 5.120 4.320 -0.000 0.000 0.287 192 A C -0.692 176.890 177.584 -0.002 0.000 1.181 192 A CA -0.284 51.713 52.037 -0.066 0.000 0.831 192 A CB 0.608 19.582 19.000 -0.044 0.000 1.102 192 A HN 0.899 nan 8.150 nan 0.000 0.513 193 L N 3.599 124.827 121.223 0.008 0.000 2.385 193 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 193 L C -0.764 176.171 176.870 0.108 0.000 0.990 193 L CA -0.494 54.375 54.840 0.049 0.000 0.821 193 L CB 1.600 43.665 42.059 0.011 0.000 1.279 193 L HN 0.878 nan 8.230 nan 0.000 0.412 194 H N 4.630 123.726 119.070 0.042 0.000 2.689 194 H HA 0.585 5.141 4.556 -0.000 0.000 0.346 194 H C -1.408 173.976 175.328 0.093 0.000 1.037 194 H CA -0.598 55.486 56.048 0.059 0.000 1.234 194 H CB 2.082 31.895 29.762 0.084 0.000 1.572 194 H HN 0.815 nan 8.280 nan 0.000 0.524 195 A N 4.618 127.158 122.820 -0.466 0.000 2.269 195 A HA 0.054 4.374 4.320 -0.000 0.000 0.302 195 A C 0.707 177.953 177.584 -0.563 0.000 1.266 195 A CA -0.711 51.113 52.037 -0.354 0.000 0.894 195 A CB -0.133 18.709 19.000 -0.263 0.000 1.147 195 A HN 0.976 nan 8.150 nan 0.000 0.537 196 W N 3.582 124.708 121.300 -0.291 0.000 2.318 196 W HA -0.123 4.537 4.660 -0.000 0.000 0.313 196 W C 0.970 177.426 176.519 -0.105 0.000 1.221 196 W CA 2.089 59.419 57.345 -0.026 0.000 1.266 196 W CB 0.101 29.684 29.460 0.204 0.000 1.150 196 W HN 0.560 nan 8.180 nan 0.000 0.496 197 S N 0.374 115.852 115.700 -0.370 0.000 2.472 197 S HA 0.182 4.652 4.470 -0.000 0.000 0.303 197 S C 0.541 174.915 174.600 -0.377 0.000 1.099 197 S CA -0.587 57.270 58.200 -0.572 0.000 1.077 197 S CB 1.084 63.906 63.200 -0.630 0.000 1.031 197 S HN 0.106 nan 8.310 nan 0.000 0.487 198 D N 2.343 122.543 120.400 -0.334 0.000 2.183 198 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 198 D C 0.590 176.746 176.300 -0.240 0.000 0.969 198 D CA 0.898 54.752 54.000 -0.242 0.000 0.842 198 D CB -0.015 40.675 40.800 -0.184 0.000 0.957 198 D HN 0.336 nan 8.370 nan 0.000 0.484 199 V N 1.647 121.382 119.914 -0.297 0.000 2.686 199 V HA 0.037 4.157 4.120 -0.000 0.000 0.295 199 V C 0.410 176.257 176.094 -0.412 0.000 1.057 199 V CA -0.830 61.281 62.300 -0.315 0.000 1.012 199 V CB 1.703 33.327 31.823 -0.333 0.000 1.006 199 V HN -0.011 nan 8.190 nan 0.000 0.477 200 D N 2.948 123.126 120.400 -0.369 0.000 2.358 200 D HA 0.096 4.736 4.640 -0.000 0.000 0.258 200 D C 0.440 176.354 176.300 -0.644 0.000 1.223 200 D CA 0.025 53.804 54.000 -0.369 0.000 0.886 200 D CB 1.447 42.121 40.800 -0.210 0.000 1.120 200 D HN 0.444 nan 8.370 nan 0.000 0.482 201 V N 1.318 120.866 119.914 -0.610 0.000 2.982 201 V HA 0.299 4.419 4.120 -0.000 0.000 0.368 201 V C 0.302 176.294 176.094 -0.171 0.000 1.350 201 V CA -0.686 61.143 62.300 -0.785 0.000 1.251 201 V CB -0.353 31.034 31.823 -0.728 0.000 1.284 201 V HN 0.266 nan 8.190 nan 0.000 0.533 202 S N 1.984 117.645 115.700 -0.065 0.000 2.565 202 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 202 S C 0.803 175.551 174.600 0.248 0.000 1.326 202 S CA 0.031 58.271 58.200 0.067 0.000 1.045 202 S CB 0.876 64.088 63.200 0.020 0.000 0.918 202 S HN 0.714 nan 8.310 nan 0.000 0.505 203 E N -1.291 119.038 120.200 0.214 0.000 4.174 203 E HA -0.177 4.173 4.350 -0.000 0.000 0.374 203 E C -0.565 176.188 176.600 0.256 0.000 0.582 203 E CA 0.987 57.512 56.400 0.208 0.000 1.359 203 E CB -1.196 28.613 29.700 0.182 0.000 1.820 203 E HN 0.837 nan 8.360 nan 0.000 0.388 204 W N 3.864 125.172 121.300 0.014 0.000 2.397 204 W HA 0.141 4.801 4.660 -0.000 0.000 0.327 204 W C -1.708 174.832 176.519 0.036 0.000 1.421 204 W CA -0.554 56.808 57.345 0.029 0.000 1.288 204 W CB 0.318 29.805 29.460 0.044 0.000 1.312 204 W HN -0.043 nan 8.180 nan 0.000 0.559 205 P HA 0.300 nan 4.420 nan 0.000 0.292 205 P C -0.070 177.292 177.300 0.104 0.000 1.283 205 P CA -0.204 62.947 63.100 0.086 0.000 0.835 205 P CB 1.566 33.275 31.700 0.015 0.000 1.017 206 G N 2.405 111.267 108.800 0.103 0.000 2.470 206 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.286 206 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.286 206 G C 0.277 175.261 174.900 0.140 0.000 1.115 206 G CA -0.003 45.157 45.100 0.100 0.000 1.122 206 G HN 0.497 nan 8.290 nan 0.000 0.522 207 I N -0.545 120.116 120.570 0.151 0.000 3.136 207 I HA 0.168 4.338 4.170 -0.000 0.000 0.262 207 I C 1.060 177.244 176.117 0.113 0.000 1.132 207 I CA 0.564 61.967 61.300 0.171 0.000 1.450 207 I CB 0.104 38.229 38.000 0.207 0.000 1.315 207 I HN 0.489 nan 8.210 nan 0.000 0.460 208 D N 0.825 121.290 120.400 0.108 0.000 3.729 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.242 208 D C 0.401 176.749 176.300 0.079 0.000 1.091 208 D CA 0.305 54.349 54.000 0.073 0.000 1.096 208 D CB -1.033 39.783 40.800 0.027 0.000 0.901 208 D HN 0.595 nan 8.370 nan 0.000 0.416 209 W N 2.810 124.050 121.300 -0.099 0.000 2.407 209 W HA 0.008 4.668 4.660 -0.000 0.000 0.305 209 W C -1.152 175.279 176.519 -0.147 0.000 1.196 209 W CA 1.078 58.330 57.345 -0.156 0.000 1.311 209 W CB -0.817 28.583 29.460 -0.100 0.000 1.135 209 W HN 0.369 nan 8.180 nan 0.000 0.514 210 P HA -0.231 nan 4.420 nan 0.000 0.217 210 P C 1.500 178.563 177.300 -0.394 0.000 1.151 210 P CA 3.334 66.210 63.100 -0.373 0.000 0.849 210 P CB -0.477 31.129 31.700 -0.158 0.000 0.787 211 A N -1.374 121.275 122.820 -0.285 0.000 1.930 211 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 211 A C 2.135 179.523 177.584 -0.326 0.000 1.176 211 A CA 1.960 53.852 52.037 -0.242 0.000 0.632 211 A CB -1.615 17.300 19.000 -0.142 0.000 0.819 211 A HN 0.177 nan 8.150 nan 0.000 0.445 212 T N -0.347 113.955 114.554 -0.421 0.000 2.857 212 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 212 T C 2.018 176.280 174.700 -0.731 0.000 1.048 212 T CA 1.404 63.196 62.100 -0.513 0.000 1.139 212 T CB -0.235 68.292 68.868 -0.568 0.000 0.874 212 T HN 0.633 nan 8.240 nan 0.000 0.455 213 Q N 1.017 120.078 119.800 -1.232 0.000 2.020 213 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 213 Q C 2.547 178.229 176.000 -0.530 0.000 0.982 213 Q CA 1.823 56.886 55.803 -1.233 0.000 0.838 213 Q CB -0.389 27.414 28.738 -1.558 0.000 0.899 213 Q HN 0.452 nan 8.270 nan 0.000 0.423 214 S N -0.557 114.885 115.700 -0.429 0.000 2.400 214 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 214 S C 1.866 176.362 174.600 -0.172 0.000 1.025 214 S CA 1.279 59.334 58.200 -0.241 0.000 0.993 214 S CB -0.177 62.902 63.200 -0.201 0.000 0.808 214 S HN 0.415 nan 8.310 nan 0.000 0.478 215 M N 1.045 120.530 119.600 -0.192 0.000 2.254 215 M HA 0.207 4.687 4.480 -0.000 0.000 0.265 215 M C 2.125 178.387 176.300 -0.064 0.000 1.066 215 M CA 1.315 56.548 55.300 -0.112 0.000 1.123 215 M CB -1.426 31.108 32.600 -0.109 0.000 1.388 215 M HN 0.435 nan 8.290 nan 0.000 0.425 216 A N -0.597 122.173 122.820 -0.083 0.000 1.930 216 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 216 A C 1.955 179.560 177.584 0.035 0.000 1.176 216 A CA 1.130 53.189 52.037 0.036 0.000 0.632 216 A CB -0.553 18.530 19.000 0.138 0.000 0.819 216 A HN 0.552 nan 8.150 nan 0.000 0.445 217 E N -0.458 119.737 120.200 -0.009 0.000 2.130 217 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 217 E C 2.165 178.768 176.600 0.005 0.000 0.998 217 E CA 1.473 57.876 56.400 0.005 0.000 0.806 217 E CB -0.140 29.544 29.700 -0.027 0.000 0.738 217 E HN 0.793 nan 8.360 nan 0.000 0.459 218 Q N 0.517 120.312 119.800 -0.009 0.000 2.079 218 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 218 Q C 2.196 178.202 176.000 0.010 0.000 0.974 218 Q CA 1.304 57.106 55.803 -0.002 0.000 0.840 218 Q CB 0.242 28.973 28.738 -0.012 0.000 0.898 218 Q HN 0.156 nan 8.270 nan 0.000 0.430 219 V N 1.158 121.079 119.914 0.011 0.000 2.515 219 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 219 V C 2.299 178.394 176.094 0.001 0.000 1.058 219 V CA 1.257 63.564 62.300 0.011 0.000 1.064 219 V CB -0.621 31.212 31.823 0.017 0.000 0.675 219 V HN 0.434 nan 8.190 nan 0.000 0.461 220 L N 0.366 121.588 121.223 -0.001 0.000 1.976 220 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 220 L C 2.706 179.602 176.870 0.044 0.000 1.071 220 L CA 2.018 56.861 54.840 0.005 0.000 0.746 220 L CB -0.624 41.452 42.059 0.029 0.000 0.890 220 L HN 0.366 nan 8.230 nan 0.000 0.432 221 A N -0.452 122.396 122.820 0.046 0.000 1.948 221 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 221 A C 1.986 179.606 177.584 0.061 0.000 1.177 221 A CA 2.003 54.075 52.037 0.058 0.000 0.636 221 A CB -0.539 18.486 19.000 0.042 0.000 0.815 221 A HN 0.609 nan 8.150 nan 0.000 0.449 222 E N -0.769 119.458 120.200 0.045 0.000 2.152 222 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 222 E C 2.234 178.869 176.600 0.058 0.000 0.983 222 E CA 0.796 57.221 56.400 0.041 0.000 0.818 222 E CB -0.112 29.604 29.700 0.027 0.000 0.758 222 E HN 0.553 nan 8.360 nan 0.000 0.467 223 R N 0.246 120.791 120.500 0.075 0.000 2.153 223 R HA 0.061 4.401 4.340 -0.000 0.000 0.218 223 R C 1.743 178.174 176.300 0.218 0.000 1.072 223 R CA 0.542 56.712 56.100 0.116 0.000 0.990 223 R CB 0.075 30.430 30.300 0.093 0.000 0.889 223 R HN 0.178 nan 8.270 nan 0.000 0.452 224 L N 0.485 121.834 121.223 0.211 0.000 2.629 224 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 224 L C 1.955 178.957 176.870 0.220 0.000 1.151 224 L CA -0.278 54.749 54.840 0.312 0.000 0.924 224 L CB -0.011 42.205 42.059 0.262 0.000 1.137 224 L HN 0.133 nan 8.230 nan 0.000 0.457 225 A N 0.733 123.627 122.820 0.123 0.000 1.873 225 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 225 A C 2.365 179.944 177.584 -0.009 0.000 1.186 225 A CA 1.602 53.670 52.037 0.051 0.000 0.616 225 A CB -0.895 18.119 19.000 0.022 0.000 0.823 225 A HN 0.408 nan 8.150 nan 0.000 0.442 226 G N -1.551 107.198 108.800 -0.086 0.000 2.442 226 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 226 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 226 G C 1.365 176.063 174.900 -0.337 0.000 1.141 226 G CA 0.969 45.910 45.100 -0.264 0.000 0.763 226 G HN 0.679 nan 8.290 nan 0.000 0.554 227 W N -0.306 120.911 121.300 -0.139 0.000 2.518 227 W HA 0.183 4.843 4.660 -0.000 0.000 0.273 227 W C 2.748 179.033 176.519 -0.390 0.000 1.247 227 W CA 0.320 57.435 57.345 -0.383 0.000 1.288 227 W CB 0.127 29.216 29.460 -0.618 0.000 1.107 227 W HN 0.082 nan 8.180 nan 0.000 0.586 228 Q N 0.797 120.614 119.800 0.029 0.000 2.123 228 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 228 Q C 1.967 177.986 176.000 0.033 0.000 0.966 228 Q CA 1.584 57.424 55.803 0.061 0.000 0.845 228 Q CB -0.369 28.425 28.738 0.093 0.000 0.907 228 Q HN 0.459 nan 8.270 nan 0.000 0.439 229 E N -0.078 120.114 120.200 -0.013 0.000 2.107 229 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 229 E C 2.029 178.592 176.600 -0.062 0.000 0.982 229 E CA 0.537 56.914 56.400 -0.037 0.000 0.809 229 E CB 0.049 29.711 29.700 -0.062 0.000 0.756 229 E HN 0.128 nan 8.360 nan 0.000 0.459 230 R N -0.860 119.592 120.500 -0.081 0.000 2.115 230 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 230 R C 0.109 176.277 176.300 -0.220 0.000 1.100 230 R CA 0.916 56.933 56.100 -0.139 0.000 0.980 230 R CB 0.170 30.404 30.300 -0.109 0.000 0.875 230 R HN 0.165 nan 8.270 nan 0.000 0.445 231 Y N -0.436 119.812 120.300 -0.087 0.000 2.747 231 Y HA 0.318 4.868 4.550 -0.000 0.000 0.362 231 Y C -1.925 173.992 175.900 0.028 0.000 1.026 231 Y CA -2.283 55.809 58.100 -0.013 0.000 1.135 231 Y CB 1.746 40.210 38.460 0.005 0.000 1.175 231 Y HN 0.122 nan 8.280 nan 0.000 0.643 232 P HA -0.132 nan 4.420 nan 0.000 0.223 232 P C 0.625 177.986 177.300 0.102 0.000 1.151 232 P CA 1.453 64.600 63.100 0.079 0.000 0.787 232 P CB 0.188 31.904 31.700 0.028 0.000 0.788 233 N N -1.335 117.437 118.700 0.120 0.000 2.457 233 N HA -0.009 4.731 4.740 -0.000 0.000 0.180 233 N C 0.242 175.837 175.510 0.142 0.000 1.050 233 N CA -0.004 53.114 53.050 0.113 0.000 0.906 233 N CB -0.327 38.221 38.487 0.100 0.000 0.968 233 N HN -0.018 nan 8.380 nan 0.000 0.445 234 V N 0.489 120.525 119.914 0.204 0.000 2.435 234 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 234 V C -0.675 175.531 176.094 0.187 0.000 1.030 234 V CA -1.119 61.302 62.300 0.202 0.000 0.881 234 V CB 0.970 32.956 31.823 0.271 0.000 0.983 234 V HN 0.321 nan 8.190 nan 0.000 0.445 235 A N 8.090 130.983 122.820 0.123 0.000 2.310 235 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 235 A C -0.068 177.571 177.584 0.092 0.000 1.269 235 A CA -0.406 51.692 52.037 0.101 0.000 0.909 235 A CB -0.210 18.830 19.000 0.065 0.000 1.144 235 A HN 0.840 nan 8.150 nan 0.000 0.540 236 I N 2.268 122.912 120.570 0.123 0.000 2.529 236 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 236 I C 0.201 176.354 176.117 0.060 0.000 1.082 236 I CA 0.345 61.707 61.300 0.103 0.000 1.406 236 I CB 1.265 39.371 38.000 0.177 0.000 1.405 236 I HN 0.497 nan 8.210 nan 0.000 0.548 237 T N 6.499 121.069 114.554 0.027 0.000 2.864 237 T HA 0.372 4.722 4.350 -0.000 0.000 0.310 237 T C -0.116 174.596 174.700 0.021 0.000 1.040 237 T CA -0.687 61.427 62.100 0.022 0.000 0.977 237 T CB 0.544 69.418 68.868 0.009 0.000 0.976 237 T HN 0.448 nan 8.240 nan 0.000 0.459 238 R N 1.894 122.415 120.500 0.036 0.000 2.357 238 R HA 0.663 5.003 4.340 -0.000 0.000 0.296 238 R C -0.834 175.494 176.300 0.047 0.000 1.052 238 R CA -0.572 55.554 56.100 0.044 0.000 0.988 238 R CB 1.083 31.416 30.300 0.055 0.000 1.025 238 R HN 0.327 nan 8.270 nan 0.000 0.469 239 V N 3.818 123.769 119.914 0.060 0.000 2.569 239 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 239 V C -0.673 175.494 176.094 0.122 0.000 1.044 239 V CA -0.818 61.527 62.300 0.074 0.000 0.874 239 V CB 2.175 34.030 31.823 0.054 0.000 1.002 239 V HN 0.439 nan 8.190 nan 0.000 0.424 240 V N 5.845 125.853 119.914 0.157 0.000 2.384 240 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 240 V C -0.016 176.275 176.094 0.327 0.000 1.020 240 V CA -0.490 61.964 62.300 0.256 0.000 0.850 240 V CB 1.878 33.868 31.823 0.278 0.000 0.987 240 V HN 0.752 nan 8.190 nan 0.000 0.436 241 V N 3.054 123.127 119.914 0.266 0.000 3.096 241 V HA 0.621 4.741 4.120 -0.000 0.000 0.319 241 V C 1.046 177.148 176.094 0.012 0.000 1.103 241 V CA -0.688 61.722 62.300 0.184 0.000 1.016 241 V CB 1.828 33.670 31.823 0.031 0.000 1.090 241 V HN 0.694 nan 8.190 nan 0.000 0.449 242 R N 0.430 120.667 120.500 -0.437 0.000 2.055 242 R HA 0.060 4.400 4.340 -0.000 0.000 0.228 242 R C 0.254 176.342 176.300 -0.353 0.000 1.143 242 R CA 1.987 57.531 56.100 -0.926 0.000 0.945 242 R CB 0.072 29.621 30.300 -1.252 0.000 0.841 242 R HN 1.072 nan 8.270 nan 0.000 0.429 243 D N -2.774 117.446 120.400 -0.299 0.000 2.825 243 D HA 0.053 4.693 4.640 -0.000 0.000 0.327 243 D C -1.123 175.056 176.300 -0.201 0.000 1.277 243 D CA -0.673 53.177 54.000 -0.249 0.000 0.950 243 D CB 0.186 40.816 40.800 -0.283 0.000 1.438 243 D HN 0.103 nan 8.370 nan 0.000 0.526 244 Q N -0.596 119.090 119.800 -0.189 0.000 2.457 244 Q HA -0.110 4.230 4.340 -0.000 0.000 0.333 244 Q C -1.884 174.040 176.000 -0.127 0.000 1.448 244 Q CA 0.467 56.182 55.803 -0.147 0.000 0.891 244 Q CB -1.202 27.458 28.738 -0.130 0.000 1.142 244 Q HN 0.446 nan 8.270 nan 0.000 0.375 245 P HA -0.225 nan 4.420 nan 0.000 0.216 245 P C 1.199 178.444 177.300 -0.091 0.000 1.153 245 P CA 1.860 64.891 63.100 -0.116 0.000 0.848 245 P CB 0.054 31.676 31.700 -0.130 0.000 0.787 246 A N 0.884 123.651 122.820 -0.089 0.000 1.851 246 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 246 A C 2.567 180.108 177.584 -0.072 0.000 1.195 246 A CA 2.279 54.270 52.037 -0.076 0.000 0.622 246 A CB -1.520 17.436 19.000 -0.074 0.000 0.831 246 A HN 0.078 nan 8.150 nan 0.000 0.444 247 R N -1.268 119.188 120.500 -0.074 0.000 2.120 247 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 247 R C 2.327 178.589 176.300 -0.063 0.000 1.123 247 R CA 1.401 57.460 56.100 -0.067 0.000 0.975 247 R CB -0.180 30.080 30.300 -0.067 0.000 0.866 247 R HN 0.522 nan 8.270 nan 0.000 0.446 248 Q N 0.546 120.306 119.800 -0.066 0.000 2.016 248 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 248 Q C 2.257 178.227 176.000 -0.050 0.000 0.978 248 Q CA 1.428 57.198 55.803 -0.056 0.000 0.833 248 Q CB -0.262 28.441 28.738 -0.058 0.000 0.895 248 Q HN 0.396 nan 8.270 nan 0.000 0.427 249 L N -0.205 120.985 121.223 -0.055 0.000 2.046 249 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 249 L C 2.472 179.310 176.870 -0.054 0.000 1.077 249 L CA 0.816 55.625 54.840 -0.052 0.000 0.747 249 L CB -0.617 41.408 42.059 -0.057 0.000 0.896 249 L HN 0.019 nan 8.230 nan 0.000 0.432 250 V N -0.406 119.472 119.914 -0.059 0.000 2.407 250 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 250 V C 2.442 178.499 176.094 -0.062 0.000 1.055 250 V CA 1.973 64.234 62.300 -0.066 0.000 1.049 250 V CB -0.456 31.323 31.823 -0.072 0.000 0.662 250 V HN 0.546 nan 8.190 nan 0.000 0.455 251 Q N -0.207 119.562 119.800 -0.053 0.000 2.137 251 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 251 Q C 2.363 178.341 176.000 -0.038 0.000 0.960 251 Q CA 1.115 56.891 55.803 -0.045 0.000 0.847 251 Q CB 0.069 28.783 28.738 -0.039 0.000 0.915 251 Q HN 0.531 nan 8.270 nan 0.000 0.448 252 R N 0.134 120.613 120.500 -0.036 0.000 2.276 252 R HA -0.011 4.329 4.340 -0.000 0.000 0.203 252 R C 2.340 178.621 176.300 -0.031 0.000 1.017 252 R CA 0.923 57.006 56.100 -0.029 0.000 1.010 252 R CB 0.070 30.355 30.300 -0.026 0.000 0.900 252 R HN 0.280 nan 8.270 nan 0.000 0.469 253 S N 0.383 116.060 115.700 -0.038 0.000 2.500 253 S HA -0.147 4.323 4.470 -0.000 0.000 0.239 253 S C 1.676 176.258 174.600 -0.030 0.000 0.989 253 S CA 0.909 59.087 58.200 -0.037 0.000 0.951 253 S CB 0.038 63.210 63.200 -0.047 0.000 0.759 253 S HN 0.336 nan 8.310 nan 0.000 0.523 254 E N 1.261 121.442 120.200 -0.031 0.000 2.208 254 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 254 E C 0.998 177.589 176.600 -0.015 0.000 0.988 254 E CA 1.104 57.488 56.400 -0.025 0.000 0.828 254 E CB 0.110 29.794 29.700 -0.027 0.000 0.763 254 E HN 0.720 nan 8.360 nan 0.000 0.478 255 E N -0.404 119.787 120.200 -0.014 0.000 2.496 255 E HA 0.280 4.630 4.350 -0.000 0.000 0.200 255 E C -0.391 176.205 176.600 -0.008 0.000 1.016 255 E CA -0.132 56.263 56.400 -0.009 0.000 0.962 255 E CB 1.122 30.817 29.700 -0.009 0.000 1.071 255 E HN 0.060 nan 8.360 nan 0.000 0.457 256 A N 1.529 124.345 122.820 -0.007 0.000 2.380 256 A HA 0.343 4.663 4.320 -0.000 0.000 0.315 256 A C 0.779 178.371 177.584 0.014 0.000 1.101 256 A CA -0.627 51.407 52.037 -0.004 0.000 0.771 256 A CB 1.290 20.280 19.000 -0.017 0.000 1.287 256 A HN 0.107 nan 8.150 nan 0.000 0.436 257 Q N 0.419 120.237 119.800 0.029 0.000 2.398 257 Q HA 0.362 4.702 4.340 -0.000 0.000 0.204 257 Q C -0.281 175.773 176.000 0.090 0.000 0.932 257 Q CA 0.501 56.343 55.803 0.065 0.000 0.916 257 Q CB 0.136 28.920 28.738 0.077 0.000 1.024 257 Q HN 0.531 nan 8.270 nan 0.000 0.504 258 L N 0.575 121.833 121.223 0.058 0.000 2.526 258 L HA 0.492 4.832 4.340 -0.000 0.000 0.263 258 L C -1.787 175.082 176.870 -0.002 0.000 0.943 258 L CA -0.841 54.033 54.840 0.055 0.000 0.859 258 L CB 2.660 44.792 42.059 0.122 0.000 1.313 258 L HN -0.081 nan 8.230 nan 0.000 0.406 259 V N 4.873 124.772 119.914 -0.025 0.000 2.513 259 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 259 V C -0.639 175.418 176.094 -0.062 0.000 1.035 259 V CA -0.678 61.593 62.300 -0.048 0.000 0.889 259 V CB 1.902 33.698 31.823 -0.045 0.000 0.988 259 V HN 0.530 nan 8.190 nan 0.000 0.440 260 V N 5.157 125.025 119.914 -0.077 0.000 2.588 260 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 260 V C -0.388 175.655 176.094 -0.086 0.000 1.042 260 V CA -0.531 61.720 62.300 -0.083 0.000 0.877 260 V CB 1.954 33.719 31.823 -0.097 0.000 0.996 260 V HN 0.807 nan 8.190 nan 0.000 0.425 261 V N 1.426 121.295 119.914 -0.076 0.000 3.114 261 V HA 1.023 5.143 4.120 -0.000 0.000 0.308 261 V C 0.343 176.398 176.094 -0.064 0.000 1.168 261 V CA -0.369 61.889 62.300 -0.070 0.000 1.015 261 V CB 1.587 33.371 31.823 -0.066 0.000 1.050 261 V HN 0.930 nan 8.190 nan 0.000 0.433 262 G N 0.684 109.449 108.800 -0.058 0.000 2.621 262 G HA2 0.444 4.404 3.960 -0.000 0.000 0.271 262 G HA3 0.444 4.404 3.960 -0.000 0.000 0.271 262 G C 0.872 175.735 174.900 -0.062 0.000 1.236 262 G CA 0.130 45.198 45.100 -0.053 0.000 0.958 262 G HN 1.702 nan 8.290 nan 0.000 0.512 263 S N -1.359 114.302 115.700 -0.065 0.000 2.524 263 S HA 0.302 4.772 4.470 -0.000 0.000 0.216 263 S C 0.973 175.518 174.600 -0.092 0.000 0.987 263 S CA -0.020 58.132 58.200 -0.081 0.000 0.909 263 S CB 0.220 63.367 63.200 -0.087 0.000 0.781 263 S HN 0.391 nan 8.310 nan 0.000 0.521 264 R N -0.470 119.981 120.500 -0.081 0.000 2.831 264 R HA 0.813 5.153 4.340 -0.000 0.000 0.266 264 R C 0.080 176.339 176.300 -0.068 0.000 1.051 264 R CA -0.089 55.957 56.100 -0.089 0.000 0.943 264 R CB 1.280 31.527 30.300 -0.088 0.000 1.228 264 R HN 0.306 nan 8.270 nan 0.000 0.467 265 G N -0.434 108.324 108.800 -0.070 0.000 2.871 265 G HA2 0.268 4.228 3.960 -0.000 0.000 0.282 265 G HA3 0.268 4.228 3.960 -0.000 0.000 0.282 265 G C 0.101 174.975 174.900 -0.042 0.000 1.212 265 G CA -0.520 44.551 45.100 -0.049 0.000 0.812 265 G HN 0.333 nan 8.290 nan 0.000 0.547 266 R N -0.254 120.226 120.500 -0.033 0.000 2.096 266 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 266 R C 1.935 178.212 176.300 -0.038 0.000 1.127 266 R CA 1.344 57.428 56.100 -0.027 0.000 0.968 266 R CB -0.374 29.911 30.300 -0.025 0.000 0.861 266 R HN 0.446 nan 8.270 nan 0.000 0.440 267 G N -0.527 108.242 108.800 -0.053 0.000 3.137 267 G HA2 0.433 4.393 3.960 -0.000 0.000 0.163 267 G HA3 0.433 4.393 3.960 -0.000 0.000 0.163 267 G C 0.226 175.087 174.900 -0.066 0.000 1.602 267 G CA 0.088 45.160 45.100 -0.047 0.000 1.067 267 G HN 0.507 nan 8.290 nan 0.000 0.568 268 G N -1.651 107.099 108.800 -0.084 0.000 2.645 268 G HA2 0.282 4.242 3.960 -0.000 0.000 0.239 268 G HA3 0.282 4.242 3.960 -0.000 0.000 0.239 268 G C -0.353 174.492 174.900 -0.091 0.000 1.331 268 G CA 0.570 45.527 45.100 -0.238 0.000 0.890 268 G HN 1.959 nan 8.290 nan 0.000 0.572 269 Y N -3.995 116.290 120.300 -0.026 0.000 2.725 269 Y HA 0.775 5.325 4.550 -0.000 0.000 0.333 269 Y C 0.255 176.143 175.900 -0.019 0.000 1.242 269 Y CA -0.962 57.126 58.100 -0.020 0.000 1.059 269 Y CB 0.479 38.928 38.460 -0.018 0.000 1.306 269 Y HN 1.849 nan 8.280 nan 0.000 0.454 270 A N 0.841 123.787 122.820 0.211 0.000 2.524 270 A HA 0.453 4.773 4.320 -0.000 0.000 0.250 270 A C 1.366 179.046 177.584 0.159 0.000 1.078 270 A CA 0.992 53.101 52.037 0.119 0.000 0.761 270 A CB -1.268 17.785 19.000 0.088 0.000 1.012 270 A HN 2.188 nan 8.150 nan 0.000 0.500 271 G N 1.498 110.338 108.800 0.067 0.000 2.213 271 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 271 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 271 G C 0.440 175.353 174.900 0.020 0.000 0.991 271 G CA 0.285 45.422 45.100 0.062 0.000 0.629 271 G HN 1.027 nan 8.290 nan 0.000 0.517 272 M N 1.398 120.951 119.600 -0.078 0.000 2.238 272 M HA 0.483 4.963 4.480 -0.000 0.000 0.350 272 M C 1.437 177.623 176.300 -0.191 0.000 1.321 272 M CA 0.148 55.303 55.300 -0.243 0.000 1.097 272 M CB 0.420 32.588 32.600 -0.721 0.000 1.713 272 M HN 0.205 nan 8.290 nan 0.000 0.455 273 L N 4.632 125.752 121.223 -0.171 0.000 2.316 273 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 273 L C 0.266 177.021 176.870 -0.192 0.000 1.070 273 L CA -0.007 54.712 54.840 -0.202 0.000 0.820 273 L CB 0.404 42.297 42.059 -0.276 0.000 0.992 273 L HN 0.551 nan 8.230 nan 0.000 0.466 274 V N 0.100 119.912 119.914 -0.169 0.000 2.760 274 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 274 V C -0.047 175.960 176.094 -0.146 0.000 1.077 274 V CA -0.664 61.550 62.300 -0.144 0.000 0.910 274 V CB 1.724 33.477 31.823 -0.117 0.000 1.008 274 V HN 0.129 nan 8.190 nan 0.000 0.424 275 G N 3.034 111.751 108.800 -0.140 0.000 2.606 275 G HA2 0.337 4.297 3.960 -0.000 0.000 0.252 275 G HA3 0.337 4.297 3.960 -0.000 0.000 0.252 275 G C 1.126 175.967 174.900 -0.099 0.000 1.206 275 G CA 0.294 45.312 45.100 -0.137 0.000 0.861 275 G HN 1.391 nan 8.290 nan 0.000 0.561 276 S N -0.437 115.212 115.700 -0.085 0.000 2.406 276 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 276 S C 2.169 176.731 174.600 -0.063 0.000 1.020 276 S CA 1.232 59.396 58.200 -0.060 0.000 0.965 276 S CB -0.163 63.012 63.200 -0.042 0.000 0.798 276 S HN 0.275 nan 8.310 nan 0.000 0.488 277 V N 2.327 122.198 119.914 -0.072 0.000 2.323 277 V HA 0.027 4.147 4.120 -0.000 0.000 0.244 277 V C 2.981 179.034 176.094 -0.068 0.000 1.041 277 V CA 1.726 63.983 62.300 -0.071 0.000 1.025 277 V CB -1.741 30.035 31.823 -0.077 0.000 0.656 277 V HN 0.619 nan 8.190 nan 0.000 0.451 278 G N -0.219 108.538 108.800 -0.071 0.000 2.491 278 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 278 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 278 G C 1.529 176.391 174.900 -0.063 0.000 1.180 278 G CA 1.192 46.251 45.100 -0.069 0.000 0.774 278 G HN 0.590 nan 8.290 nan 0.000 0.562 279 E N -0.292 119.870 120.200 -0.063 0.000 2.051 279 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 279 E C 2.538 179.111 176.600 -0.045 0.000 0.991 279 E CA 1.703 58.071 56.400 -0.054 0.000 0.799 279 E CB -0.231 29.438 29.700 -0.052 0.000 0.748 279 E HN 0.372 nan 8.360 nan 0.000 0.449 280 T N 0.176 114.700 114.554 -0.049 0.000 2.777 280 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 280 T C 1.896 176.568 174.700 -0.047 0.000 1.040 280 T CA 1.145 63.216 62.100 -0.048 0.000 1.141 280 T CB -0.113 68.724 68.868 -0.053 0.000 0.868 280 T HN 0.025 nan 8.240 nan 0.000 0.444 281 V N 1.769 121.654 119.914 -0.048 0.000 2.343 281 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 281 V C 2.901 178.985 176.094 -0.018 0.000 1.051 281 V CA 1.644 63.917 62.300 -0.045 0.000 1.036 281 V CB -1.190 30.603 31.823 -0.050 0.000 0.654 281 V HN 0.520 nan 8.190 nan 0.000 0.451 282 A N -0.799 122.014 122.820 -0.012 0.000 1.908 282 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 282 A C 2.180 179.829 177.584 0.109 0.000 1.181 282 A CA 2.107 54.157 52.037 0.020 0.000 0.627 282 A CB -0.431 18.550 19.000 -0.031 0.000 0.818 282 A HN 0.644 nan 8.150 nan 0.000 0.445 283 Q N -1.230 118.595 119.800 0.041 0.000 2.049 283 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 283 Q C 1.550 177.542 176.000 -0.013 0.000 0.971 283 Q CA 1.014 56.841 55.803 0.041 0.000 0.833 283 Q CB -0.099 28.629 28.738 -0.017 0.000 0.896 283 Q HN 0.465 nan 8.270 nan 0.000 0.434 284 L N -0.405 120.773 121.223 -0.076 0.000 2.513 284 L HA 0.301 4.641 4.340 -0.000 0.000 0.222 284 L C 0.726 177.465 176.870 -0.219 0.000 1.096 284 L CA 0.130 54.885 54.840 -0.142 0.000 0.857 284 L CB -1.059 40.941 42.059 -0.098 0.000 1.026 284 L HN -0.000 nan 8.230 nan 0.000 0.469 285 A N 0.126 122.824 122.820 -0.203 0.000 2.507 285 A HA 0.070 4.390 4.320 -0.000 0.000 0.235 285 A C 1.224 178.603 177.584 -0.342 0.000 1.070 285 A CA 0.048 51.971 52.037 -0.189 0.000 0.768 285 A CB 0.246 19.205 19.000 -0.069 0.000 1.011 285 A HN 0.169 nan 8.150 nan 0.000 0.502 286 R N -0.049 120.335 120.500 -0.193 0.000 2.317 286 R HA 0.083 4.423 4.340 -0.000 0.000 0.208 286 R C 0.429 176.685 176.300 -0.073 0.000 0.914 286 R CA 1.070 57.070 56.100 -0.166 0.000 1.060 286 R CB -0.611 29.631 30.300 -0.097 0.000 1.015 286 R HN 0.964 nan 8.270 nan 0.000 0.498 287 T N -3.308 111.235 114.554 -0.018 0.000 2.838 287 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 287 T C -3.018 171.741 174.700 0.099 0.000 1.113 287 T CA -2.424 59.709 62.100 0.056 0.000 1.008 287 T CB 2.508 71.393 68.868 0.029 0.000 1.259 287 T HN -0.300 nan 8.240 nan 0.000 0.520 288 P HA 0.292 nan 4.420 nan 0.000 0.264 288 P C -0.991 176.213 177.300 -0.160 0.000 1.183 288 P CA -0.198 62.778 63.100 -0.207 0.000 0.763 288 P CB 0.320 31.777 31.700 -0.406 0.000 0.807 289 V N 5.536 125.324 119.914 -0.210 0.000 2.487 289 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 289 V C 0.238 176.214 176.094 -0.195 0.000 1.028 289 V CA -0.465 61.751 62.300 -0.140 0.000 0.860 289 V CB 1.686 33.474 31.823 -0.060 0.000 0.991 289 V HN 0.365 nan 8.190 nan 0.000 0.427 290 I N 5.005 125.490 120.570 -0.142 0.000 2.312 290 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 290 I C -0.434 175.631 176.117 -0.087 0.000 1.008 290 I CA -0.671 60.557 61.300 -0.119 0.000 1.226 290 I CB 1.748 39.708 38.000 -0.065 0.000 1.371 290 I HN 0.275 nan 8.210 nan 0.000 0.468 291 V N 6.511 126.373 119.914 -0.086 0.000 2.334 291 V HA 0.350 4.470 4.120 -0.000 0.000 0.267 291 V C 0.748 176.808 176.094 -0.057 0.000 1.040 291 V CA -0.634 61.623 62.300 -0.072 0.000 0.866 291 V CB 1.134 32.911 31.823 -0.077 0.000 1.019 291 V HN 0.830 nan 8.190 nan 0.000 0.468 292 A N 7.191 129.982 122.820 -0.048 0.000 2.444 292 A HA 0.546 4.866 4.320 -0.000 0.000 0.273 292 A C 0.414 177.978 177.584 -0.032 0.000 1.136 292 A CA -0.083 51.935 52.037 -0.031 0.000 0.799 292 A CB 0.013 18.997 19.000 -0.026 0.000 1.081 292 A HN 0.837 nan 8.150 nan 0.000 0.509 293 R N 1.677 122.163 120.500 -0.023 0.000 2.670 293 R HA 0.613 4.953 4.340 -0.000 0.000 0.289 293 R C 0.283 176.582 176.300 -0.001 0.000 0.965 293 R CA -0.240 55.843 56.100 -0.029 0.000 0.899 293 R CB 1.547 31.816 30.300 -0.051 0.000 1.173 293 R HN 0.817 nan 8.270 nan 0.000 0.456 294 E N 0.000 120.200 120.200 0.000 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.418 56.400 0.030 0.000 0.976 294 E CB 0.000 29.717 29.700 0.029 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440