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 1cqd_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPDSIDWREN GAVVPVKNQG GcGSCWAFST VAAVEGINQI VTGDLISLSE DATA SEQUENCE QQLVDcTTAN HGcRGGWMNP AFQFIVNNGG INSEETYPYR GQDGIcNSTV DATA SEQUENCE NAPVVSIDSY ENVPSHNEQS LQKAVANQPV SVTMDAAGRD FQLYRSGIFT DATA SEQUENCE GScNISANHA LTVVGYGTEN DKDFWIVKNS WGKNWGESGY IRAERNIENP DATA SEQUENCE DGKcGITRFA SYPVKK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.910 176.870 0.067 0.000 1.165 3 L CA 0.000 54.877 54.840 0.062 0.000 0.813 3 L CB 0.000 42.093 42.059 0.057 0.000 0.961 4 P HA 0.177 nan 4.420 nan 0.000 0.269 4 P C -0.022 177.337 177.300 0.098 0.000 1.215 4 P CA -0.345 62.776 63.100 0.035 0.000 0.780 4 P CB 0.835 32.505 31.700 -0.050 0.000 0.898 5 D N -0.842 119.573 120.400 0.025 0.000 2.219 5 D HA -0.038 4.603 4.640 0.001 0.000 0.205 5 D C 0.583 176.920 176.300 0.061 0.000 0.970 5 D CA 1.179 55.198 54.000 0.032 0.000 0.851 5 D CB 0.090 40.873 40.800 -0.029 0.000 0.943 5 D HN 0.477 nan 8.370 nan 0.000 0.488 6 S N -1.199 114.436 115.700 -0.108 0.000 2.565 6 S HA 0.643 5.113 4.470 0.001 0.000 0.269 6 S C -1.033 173.204 174.600 -0.604 0.000 1.153 6 S CA -0.991 56.982 58.200 -0.379 0.000 0.835 6 S CB 2.126 65.175 63.200 -0.251 0.000 1.122 6 S HN 0.034 nan 8.310 nan 0.000 0.462 7 I N 0.980 121.039 120.570 -0.852 0.000 2.787 7 I HA 0.540 4.710 4.170 0.001 0.000 0.294 7 I C -2.309 173.469 176.117 -0.565 0.000 1.365 7 I CA -0.229 60.630 61.300 -0.734 0.000 1.029 7 I CB 2.138 39.617 38.000 -0.868 0.000 1.313 7 I HN 0.863 nan 8.210 nan 0.000 0.431 8 D N 5.597 125.702 120.400 -0.491 0.000 2.386 8 D HA 0.224 4.864 4.640 0.001 0.000 0.247 8 D C -0.052 176.093 176.300 -0.258 0.000 1.336 8 D CA -0.239 53.595 54.000 -0.277 0.000 0.976 8 D CB 0.753 41.457 40.800 -0.159 0.000 1.257 8 D HN 0.531 nan 8.370 nan 0.000 0.570 9 W N 2.380 123.674 121.300 -0.010 0.000 2.468 9 W HA -0.021 4.640 4.660 0.000 0.000 0.262 9 W C 2.176 178.706 176.519 0.018 0.000 1.241 9 W CA 0.026 57.379 57.345 0.012 0.000 1.232 9 W CB 0.300 29.786 29.460 0.043 0.000 1.124 9 W HN 0.274 nan 8.180 nan 0.000 0.597 10 R N 0.190 120.798 120.500 0.180 0.000 2.075 10 R HA -0.120 4.221 4.340 0.001 0.000 0.232 10 R C 1.785 178.126 176.300 0.068 0.000 1.126 10 R CA 1.477 57.645 56.100 0.113 0.000 0.963 10 R CB -0.421 29.885 30.300 0.011 0.000 0.858 10 R HN 0.266 nan 8.270 nan 0.000 0.435 11 E N 0.395 120.602 120.200 0.011 0.000 2.204 11 E HA -0.106 4.244 4.350 0.001 0.000 0.194 11 E C 1.081 177.688 176.600 0.012 0.000 0.989 11 E CA 0.857 57.250 56.400 -0.012 0.000 0.824 11 E CB 0.001 29.664 29.700 -0.062 0.000 0.756 11 E HN 0.435 nan 8.360 nan 0.000 0.477 12 N N -0.336 118.388 118.700 0.040 0.000 2.521 12 N HA 0.003 4.743 4.740 0.001 0.000 0.188 12 N C 0.687 176.295 175.510 0.164 0.000 1.146 12 N CA 0.224 53.334 53.050 0.100 0.000 0.893 12 N CB 0.569 39.153 38.487 0.160 0.000 0.975 12 N HN 0.152 nan 8.380 nan 0.000 0.451 13 G N 0.653 109.538 108.800 0.141 0.000 2.176 13 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 13 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 13 G C 0.491 175.474 174.900 0.139 0.000 1.024 13 G CA 0.239 45.412 45.100 0.122 0.000 0.755 13 G HN 0.456 nan 8.290 nan 0.000 0.507 14 A N -0.917 122.020 122.820 0.196 0.000 2.465 14 A HA 0.702 5.022 4.320 0.001 0.000 0.255 14 A C 0.531 178.186 177.584 0.118 0.000 1.274 14 A CA 0.724 52.843 52.037 0.136 0.000 0.920 14 A CB 0.718 19.783 19.000 0.109 0.000 1.033 14 A HN 1.067 nan 8.150 nan 0.000 0.516 15 V N 0.969 120.971 119.914 0.146 0.000 2.577 15 V HA 0.430 4.550 4.120 0.001 0.000 0.303 15 V C 0.109 176.282 176.094 0.133 0.000 1.042 15 V CA -0.792 61.599 62.300 0.153 0.000 0.872 15 V CB 1.543 33.500 31.823 0.223 0.000 0.998 15 V HN 0.353 nan 8.190 nan 0.000 0.423 16 V N 3.115 123.095 119.914 0.110 0.000 2.904 16 V HA 0.660 4.781 4.120 0.001 0.000 0.305 16 V C -2.245 173.918 176.094 0.116 0.000 1.067 16 V CA -2.155 60.202 62.300 0.094 0.000 1.044 16 V CB 0.657 32.518 31.823 0.063 0.000 1.050 16 V HN 0.724 nan 8.190 nan 0.000 0.475 17 P HA 0.056 nan 4.420 nan 0.000 0.267 17 P C -0.232 177.123 177.300 0.092 0.000 1.195 17 P CA 0.015 63.184 63.100 0.115 0.000 0.773 17 P CB 0.148 31.902 31.700 0.090 0.000 0.837 18 V N 3.014 122.978 119.914 0.083 0.000 2.673 18 V HA -0.029 4.092 4.120 0.001 0.000 0.303 18 V C 0.935 177.036 176.094 0.012 0.000 1.046 18 V CA 0.778 63.074 62.300 -0.006 0.000 1.126 18 V CB -0.237 31.554 31.823 -0.052 0.000 0.934 18 V HN 0.497 nan 8.190 nan 0.000 0.487 19 K N 3.212 123.606 120.400 -0.009 0.000 2.280 19 K HA 0.489 4.810 4.320 0.001 0.000 0.234 19 K C -0.432 176.094 176.600 -0.124 0.000 1.028 19 K CA -0.993 55.302 56.287 0.014 0.000 0.882 19 K CB 0.945 33.551 32.500 0.178 0.000 1.194 19 K HN 0.541 nan 8.250 nan 0.000 0.458 20 N N 1.668 120.284 118.700 -0.140 0.000 2.461 20 N HA 0.016 4.757 4.740 0.001 0.000 0.284 20 N C 0.049 175.351 175.510 -0.347 0.000 1.049 20 N CA -0.233 52.690 53.050 -0.211 0.000 0.889 20 N CB 1.558 40.025 38.487 -0.033 0.000 1.365 20 N HN 0.669 nan 8.380 nan 0.000 0.499 21 Q N 2.567 121.954 119.800 -0.688 0.000 2.436 21 Q HA 0.141 4.481 4.340 0.001 0.000 0.209 21 Q C 0.942 177.000 176.000 0.097 0.000 0.965 21 Q CA 0.736 56.207 55.803 -0.554 0.000 0.910 21 Q CB -0.042 28.287 28.738 -0.683 0.000 0.980 21 Q HN 0.701 nan 8.270 nan 0.000 0.491 22 G N 0.674 109.486 108.800 0.019 0.000 2.552 22 G HA2 -0.348 3.613 3.960 0.001 0.000 0.265 22 G HA3 -0.348 3.613 3.960 0.001 0.000 0.265 22 G C 0.463 175.360 174.900 -0.004 0.000 1.234 22 G CA -0.219 44.907 45.100 0.044 0.000 0.944 22 G HN 0.684 nan 8.290 nan 0.000 0.568 23 G N -0.568 108.231 108.800 -0.001 0.000 3.379 23 G HA2 0.391 4.351 3.960 0.001 0.000 0.253 23 G HA3 0.391 4.351 3.960 0.001 0.000 0.253 23 G C 0.524 175.426 174.900 0.003 0.000 1.262 23 G CA 1.316 46.400 45.100 -0.027 0.000 0.959 23 G HN 1.507 nan 8.290 nan 0.000 0.524 24 c N 0.642 119.273 118.600 0.052 0.000 2.351 24 c HA 0.716 5.286 4.570 0.001 0.000 0.326 24 c C 1.266 175.413 174.090 0.094 0.000 1.272 24 c CA -0.441 55.936 56.329 0.081 0.000 1.650 24 c CB 0.512 43.098 42.510 0.126 0.000 2.257 24 c HN 0.290 nan 8.230 nan 0.000 0.505 25 G N 4.349 113.203 108.800 0.091 0.000 3.102 25 G HA2 0.298 4.259 3.960 0.001 0.000 0.264 25 G HA3 0.298 4.259 3.960 0.001 0.000 0.264 25 G C 0.712 175.694 174.900 0.137 0.000 0.788 25 G CA 0.342 45.508 45.100 0.110 0.000 2.029 25 G HN 1.213 nan 8.290 nan 0.000 0.608 26 S N -0.949 114.763 115.700 0.019 0.000 2.651 26 S HA -0.002 4.468 4.470 0.001 0.000 0.246 26 S C 1.970 176.339 174.600 -0.385 0.000 1.039 26 S CA 0.100 58.100 58.200 -0.333 0.000 1.013 26 S CB -0.812 62.285 63.200 -0.172 0.000 0.861 26 S HN 0.755 nan 8.310 nan 0.000 0.485 27 C N 1.021 120.213 119.300 -0.181 0.000 2.403 27 C HA -0.085 4.376 4.460 0.001 0.000 0.277 27 C C 2.678 177.532 174.990 -0.228 0.000 1.248 27 C CA 0.710 59.599 59.018 -0.216 0.000 1.762 27 C CB -2.031 25.502 27.740 -0.345 0.000 2.014 27 C HN 0.889 nan 8.230 nan 0.000 0.486 28 W N 2.361 123.563 121.300 -0.164 0.000 2.342 28 W HA -0.003 4.658 4.660 0.001 0.000 0.297 28 W C 2.243 178.654 176.519 -0.180 0.000 1.213 28 W CA 1.328 58.550 57.345 -0.206 0.000 1.251 28 W CB -1.508 27.814 29.460 -0.229 0.000 1.136 28 W HN 0.483 nan 8.180 nan 0.000 0.526 29 A N 0.838 123.089 122.820 -0.948 0.000 1.898 29 A HA -0.069 4.252 4.320 0.001 0.000 0.216 29 A C 1.865 179.122 177.584 -0.545 0.000 1.181 29 A CA 1.371 52.861 52.037 -0.911 0.000 0.620 29 A CB -1.353 16.822 19.000 -1.375 0.000 0.819 29 A HN 0.215 nan 8.150 nan 0.000 0.442 30 F N 0.085 119.744 119.950 -0.486 0.000 2.186 30 F HA -0.107 4.420 4.527 0.001 0.000 0.299 30 F C 2.957 178.605 175.800 -0.253 0.000 1.090 30 F CA 1.488 59.276 58.000 -0.354 0.000 1.307 30 F CB -0.284 38.500 39.000 -0.361 0.000 1.019 30 F HN 0.291 nan 8.300 nan 0.000 0.489 31 S N -0.693 114.964 115.700 -0.071 0.000 2.368 31 S HA -0.168 4.302 4.470 0.001 0.000 0.224 31 S C 2.122 176.689 174.600 -0.056 0.000 1.029 31 S CA 2.030 60.192 58.200 -0.063 0.000 0.988 31 S CB -0.583 62.567 63.200 -0.082 0.000 0.838 31 S HN 0.351 nan 8.310 nan 0.000 0.462 32 T N 1.768 116.224 114.554 -0.164 0.000 2.708 32 T HA -0.045 4.305 4.350 0.001 0.000 0.266 32 T C 1.858 176.515 174.700 -0.072 0.000 1.037 32 T CA 1.529 63.462 62.100 -0.278 0.000 1.146 32 T CB -0.597 67.985 68.868 -0.477 0.000 0.865 32 T HN 0.266 nan 8.240 nan 0.000 0.435 33 V N 1.705 121.540 119.914 -0.132 0.000 2.295 33 V HA -0.187 3.934 4.120 0.001 0.000 0.246 33 V C 2.894 178.972 176.094 -0.026 0.000 1.049 33 V CA 1.740 63.979 62.300 -0.102 0.000 1.024 33 V CB -1.221 30.463 31.823 -0.231 0.000 0.648 33 V HN 0.540 nan 8.190 nan 0.000 0.447 34 A N -0.052 122.759 122.820 -0.015 0.000 1.908 34 A HA -0.178 4.142 4.320 0.001 0.000 0.218 34 A C 2.426 180.045 177.584 0.058 0.000 1.181 34 A CA 2.311 54.365 52.037 0.029 0.000 0.627 34 A CB -0.844 18.180 19.000 0.040 0.000 0.818 34 A HN 0.592 nan 8.150 nan 0.000 0.445 35 A N -0.714 122.169 122.820 0.105 0.000 1.902 35 A HA 0.011 4.331 4.320 0.001 0.000 0.217 35 A C 2.233 179.883 177.584 0.110 0.000 1.181 35 A CA 1.810 53.933 52.037 0.144 0.000 0.623 35 A CB -0.892 18.295 19.000 0.312 0.000 0.818 35 A HN 0.411 nan 8.150 nan 0.000 0.443 36 V N 0.038 120.043 119.914 0.150 0.000 2.358 36 V HA -0.248 3.873 4.120 0.001 0.000 0.246 36 V C 2.352 178.466 176.094 0.033 0.000 1.047 36 V CA 2.194 64.557 62.300 0.104 0.000 1.035 36 V CB -0.872 31.027 31.823 0.127 0.000 0.658 36 V HN 0.633 nan 8.190 nan 0.000 0.452 37 E N 0.369 120.583 120.200 0.023 0.000 2.110 37 E HA -0.159 4.192 4.350 0.001 0.000 0.193 37 E C 2.301 178.892 176.600 -0.015 0.000 0.988 37 E CA 1.263 57.667 56.400 0.007 0.000 0.804 37 E CB -0.450 29.257 29.700 0.013 0.000 0.745 37 E HN 0.657 nan 8.360 nan 0.000 0.458 38 G N 1.248 110.026 108.800 -0.037 0.000 2.414 38 G HA2 -0.244 3.717 3.960 0.001 0.000 0.215 38 G HA3 -0.244 3.717 3.960 0.001 0.000 0.215 38 G C 1.566 176.353 174.900 -0.188 0.000 1.188 38 G CA 0.452 45.477 45.100 -0.124 0.000 0.783 38 G HN 0.165 nan 8.290 nan 0.000 0.537 39 I N 1.491 121.973 120.570 -0.147 0.000 2.361 39 I HA -0.107 4.064 4.170 0.001 0.000 0.251 39 I C 2.202 178.266 176.117 -0.087 0.000 1.133 39 I CA 1.270 62.486 61.300 -0.140 0.000 1.413 39 I CB -0.429 37.524 38.000 -0.080 0.000 1.073 39 I HN 0.223 nan 8.210 nan 0.000 0.424 40 N N -0.151 118.519 118.700 -0.050 0.000 2.142 40 N HA -0.249 4.492 4.740 0.001 0.000 0.186 40 N C 1.977 177.471 175.510 -0.026 0.000 1.023 40 N CA 1.440 54.474 53.050 -0.026 0.000 0.852 40 N CB -0.298 38.184 38.487 -0.008 0.000 0.998 40 N HN 0.375 nan 8.380 nan 0.000 0.424 41 Q N 0.386 120.167 119.800 -0.031 0.000 2.079 41 Q HA -0.068 4.272 4.340 0.001 0.000 0.200 41 Q C 2.063 178.053 176.000 -0.017 0.000 0.974 41 Q CA 1.107 56.903 55.803 -0.012 0.000 0.840 41 Q CB -0.197 28.543 28.738 0.003 0.000 0.898 41 Q HN 0.551 nan 8.270 nan 0.000 0.430 42 I N -0.094 120.432 120.570 -0.073 0.000 2.286 42 I HA -0.247 3.923 4.170 0.001 0.000 0.248 42 I C 2.209 178.310 176.117 -0.027 0.000 1.115 42 I CA 0.717 61.974 61.300 -0.072 0.000 1.392 42 I CB -0.013 37.849 38.000 -0.229 0.000 1.065 42 I HN -0.006 nan 8.210 nan 0.000 0.418 43 V N -0.081 119.812 119.914 -0.034 0.000 2.599 43 V HA -0.135 3.985 4.120 0.001 0.000 0.245 43 V C 2.359 178.453 176.094 -0.001 0.000 1.046 43 V CA 2.102 64.394 62.300 -0.014 0.000 1.065 43 V CB -0.359 31.453 31.823 -0.019 0.000 0.703 43 V HN 0.602 nan 8.190 nan 0.000 0.464 44 T N -3.668 110.885 114.554 -0.001 0.000 2.990 44 T HA 0.342 4.693 4.350 0.001 0.000 0.249 44 T C 1.605 176.313 174.700 0.014 0.000 1.039 44 T CA 1.279 63.383 62.100 0.007 0.000 1.036 44 T CB 1.004 69.875 68.868 0.005 0.000 0.994 44 T HN 0.862 nan 8.240 nan 0.000 0.489 45 G N 1.354 110.164 108.800 0.017 0.000 2.217 45 G HA2 -0.174 3.786 3.960 0.001 0.000 0.246 45 G HA3 -0.174 3.786 3.960 0.001 0.000 0.246 45 G C -0.382 174.533 174.900 0.026 0.000 0.990 45 G CA 0.079 45.195 45.100 0.027 0.000 0.627 45 G HN 0.601 nan 8.290 nan 0.000 0.522 46 D N 0.604 121.016 120.400 0.020 0.000 2.280 46 D HA 0.476 5.117 4.640 0.001 0.000 0.243 46 D C -0.032 176.280 176.300 0.021 0.000 1.129 46 D CA -0.266 53.746 54.000 0.021 0.000 0.848 46 D CB 1.821 42.631 40.800 0.017 0.000 1.107 46 D HN 0.229 nan 8.370 nan 0.000 0.471 47 L N 4.367 125.607 121.223 0.028 0.000 2.259 47 L HA 0.392 4.733 4.340 0.001 0.000 0.288 47 L C -0.924 175.963 176.870 0.028 0.000 1.051 47 L CA -0.161 54.697 54.840 0.030 0.000 0.824 47 L CB 0.090 42.175 42.059 0.043 0.000 1.206 47 L HN 0.260 nan 8.230 nan 0.000 0.429 48 I N 3.230 123.813 120.570 0.022 0.000 2.433 48 I HA 0.321 4.491 4.170 0.001 0.000 0.292 48 I C 0.213 176.340 176.117 0.017 0.000 1.001 48 I CA -0.590 60.723 61.300 0.021 0.000 1.119 48 I CB 1.995 40.005 38.000 0.018 0.000 1.289 48 I HN 0.511 nan 8.210 nan 0.000 0.438 49 S N 6.539 122.249 115.700 0.017 0.000 2.505 49 S HA 0.536 5.007 4.470 0.001 0.000 0.276 49 S C -0.333 174.263 174.600 -0.007 0.000 1.274 49 S CA -0.444 57.760 58.200 0.007 0.000 1.053 49 S CB 0.094 63.302 63.200 0.015 0.000 0.919 49 S HN 0.385 nan 8.310 nan 0.000 0.490 50 L N 3.246 124.450 121.223 -0.033 0.000 2.365 50 L HA 0.532 4.873 4.340 0.001 0.000 0.267 50 L C 0.616 177.426 176.870 -0.099 0.000 1.033 50 L CA -0.882 53.929 54.840 -0.047 0.000 0.802 50 L CB 1.392 43.426 42.059 -0.042 0.000 1.267 50 L HN 0.545 nan 8.230 nan 0.000 0.457 51 S N -0.373 115.269 115.700 -0.096 0.000 2.474 51 S HA 0.134 4.604 4.470 0.001 0.000 0.276 51 S C 0.511 174.941 174.600 -0.284 0.000 1.227 51 S CA -0.438 57.671 58.200 -0.150 0.000 1.050 51 S CB 0.692 63.828 63.200 -0.107 0.000 0.939 51 S HN 0.615 nan 8.310 nan 0.000 0.490 52 E N 3.102 123.060 120.200 -0.403 0.000 2.190 52 E HA -0.012 4.338 4.350 0.001 0.000 0.191 52 E C 1.853 178.215 176.600 -0.397 0.000 0.978 52 E CA 0.420 56.462 56.400 -0.596 0.000 0.839 52 E CB -0.086 28.874 29.700 -1.232 0.000 0.787 52 E HN 0.669 nan 8.360 nan 0.000 0.473 53 Q N 0.950 120.635 119.800 -0.192 0.000 2.084 53 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 53 Q C 2.074 177.812 176.000 -0.437 0.000 0.978 53 Q CA 1.816 57.541 55.803 -0.129 0.000 0.844 53 Q CB -0.142 28.653 28.738 0.094 0.000 0.898 53 Q HN 0.340 nan 8.270 nan 0.000 0.426 54 Q N -0.642 118.649 119.800 -0.848 0.000 2.096 54 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 54 Q C 1.964 177.614 176.000 -0.584 0.000 0.982 54 Q CA 1.577 56.747 55.803 -1.056 0.000 0.850 54 Q CB -0.145 28.079 28.738 -0.857 0.000 0.901 54 Q HN 0.481 nan 8.270 nan 0.000 0.422 55 L N -0.415 120.552 121.223 -0.427 0.000 2.056 55 L HA -0.172 4.168 4.340 0.001 0.000 0.207 55 L C 2.425 179.197 176.870 -0.164 0.000 1.078 55 L CA 0.757 55.402 54.840 -0.325 0.000 0.749 55 L CB -0.455 41.472 42.059 -0.220 0.000 0.901 55 L HN 0.149 nan 8.230 nan 0.000 0.433 56 V N 0.006 119.796 119.914 -0.206 0.000 2.343 56 V HA -0.287 3.833 4.120 0.001 0.000 0.247 56 V C 2.029 178.123 176.094 0.000 0.000 1.051 56 V CA 1.983 64.272 62.300 -0.018 0.000 1.036 56 V CB -0.477 31.294 31.823 -0.086 0.000 0.654 56 V HN 0.449 nan 8.190 nan 0.000 0.451 57 D N -0.968 119.365 120.400 -0.111 0.000 2.194 57 D HA -0.071 4.569 4.640 0.001 0.000 0.204 57 D C 1.905 178.115 176.300 -0.151 0.000 0.964 57 D CA 1.380 55.333 54.000 -0.078 0.000 0.846 57 D CB -0.178 40.623 40.800 0.001 0.000 0.962 57 D HN 0.492 nan 8.370 nan 0.000 0.490 58 c N 0.068 118.458 118.600 -0.350 0.000 2.865 58 c HA 0.135 4.705 4.570 0.001 0.000 0.280 58 c C 1.012 174.773 174.090 -0.550 0.000 1.255 58 c CA -0.253 55.762 56.329 -0.523 0.000 1.705 58 c CB -0.534 41.409 42.510 -0.945 0.000 2.080 58 c HN 0.114 nan 8.230 nan 0.000 0.591 59 T N 2.847 117.143 114.554 -0.431 0.000 3.182 59 T HA 0.084 4.434 4.350 0.001 0.000 0.274 59 T C 1.482 176.069 174.700 -0.188 0.000 0.997 59 T CA 0.594 62.543 62.100 -0.252 0.000 1.082 59 T CB 0.186 68.967 68.868 -0.145 0.000 1.005 59 T HN 0.721 nan 8.240 nan 0.000 0.688 60 T N 0.215 114.684 114.554 -0.141 0.000 2.822 60 T HA -0.172 4.178 4.350 0.001 0.000 0.270 60 T C 2.160 176.753 174.700 -0.179 0.000 1.064 60 T CA 0.954 62.976 62.100 -0.130 0.000 1.131 60 T CB -0.202 68.625 68.868 -0.069 0.000 0.858 60 T HN 0.529 nan 8.240 nan 0.000 0.483 61 A N 1.320 124.036 122.820 -0.173 0.000 2.123 61 A HA 0.218 4.539 4.320 0.001 0.000 0.214 61 A C 1.293 178.696 177.584 -0.301 0.000 1.152 61 A CA 0.023 51.944 52.037 -0.194 0.000 0.728 61 A CB -0.273 18.654 19.000 -0.123 0.000 0.814 61 A HN 0.476 nan 8.150 nan 0.000 0.464 62 N N -0.866 117.607 118.700 -0.380 0.000 2.491 62 N HA 0.405 5.145 4.740 0.001 0.000 0.279 62 N C -0.625 174.601 175.510 -0.473 0.000 1.236 62 N CA -0.206 52.550 53.050 -0.490 0.000 0.982 62 N CB 0.350 38.276 38.487 -0.936 0.000 1.194 62 N HN 0.268 nan 8.380 nan 0.000 0.582 63 H N -0.604 118.332 119.070 -0.222 0.000 2.481 63 H HA 0.370 4.927 4.556 0.001 0.000 0.273 63 H C 1.250 176.623 175.328 0.074 0.000 1.145 63 H CA 0.092 56.105 56.048 -0.058 0.000 0.964 63 H CB -0.189 29.539 29.762 -0.056 0.000 1.722 63 H HN 0.822 nan 8.280 nan 0.000 0.573 64 G N 0.281 109.238 108.800 0.262 0.000 2.685 64 G HA2 -0.440 3.521 3.960 0.001 0.000 0.329 64 G HA3 -0.440 3.521 3.960 0.001 0.000 0.329 64 G C 1.534 176.672 174.900 0.396 0.000 1.271 64 G CA 0.588 45.908 45.100 0.366 0.000 1.003 64 G HN 0.511 nan 8.290 nan 0.000 0.549 65 c N 1.228 119.956 118.600 0.213 0.000 2.511 65 c HA 0.257 4.827 4.570 0.001 0.000 0.277 65 c C 2.411 176.598 174.090 0.160 0.000 1.451 65 c CA 0.984 57.412 56.329 0.165 0.000 1.735 65 c CB -1.285 41.275 42.510 0.084 0.000 1.704 65 c HN 0.519 nan 8.230 nan 0.000 0.571 66 R N 0.328 120.937 120.500 0.182 0.000 2.468 66 R HA 0.371 4.711 4.340 0.001 0.000 0.280 66 R C 0.789 177.142 176.300 0.089 0.000 0.963 66 R CA 0.479 56.643 56.100 0.108 0.000 1.083 66 R CB 0.261 30.604 30.300 0.071 0.000 1.200 66 R HN 0.507 nan 8.270 nan 0.000 0.541 67 G N -0.982 107.949 108.800 0.218 0.000 2.497 67 G HA2 0.248 4.208 3.960 0.001 0.000 0.686 67 G HA3 0.248 4.208 3.960 0.001 0.000 0.686 67 G C -0.508 174.250 174.900 -0.238 0.000 1.288 67 G CA -0.814 44.346 45.100 0.100 0.000 0.899 67 G HN 0.436 nan 8.290 nan 0.000 0.608 68 G N -1.867 106.517 108.800 -0.694 0.000 2.313 68 G HA2 0.557 4.517 3.960 0.001 0.000 0.296 68 G HA3 0.557 4.517 3.960 0.001 0.000 0.296 68 G C -1.452 172.863 174.900 -0.975 0.000 1.356 68 G CA -0.098 44.329 45.100 -1.122 0.000 0.833 68 G HN 1.193 nan 8.290 nan 0.000 0.552 69 W N -0.567 120.352 121.300 -0.635 0.000 2.655 69 W HA 0.660 5.320 4.660 0.000 0.000 0.358 69 W C 1.415 177.776 176.519 -0.264 0.000 1.100 69 W CA -0.742 56.404 57.345 -0.332 0.000 1.195 69 W CB 1.752 31.050 29.460 -0.271 0.000 1.403 69 W HN 0.505 nan 8.180 nan 0.000 0.589 70 M N 0.750 120.410 119.600 0.100 0.000 2.156 70 M HA -0.115 4.365 4.480 0.001 0.000 0.264 70 M C 1.486 177.589 176.300 -0.328 0.000 1.067 70 M CA 1.721 56.933 55.300 -0.147 0.000 1.131 70 M CB -0.884 31.626 32.600 -0.150 0.000 1.368 70 M HN 0.495 nan 8.290 nan 0.000 0.416 71 N N 0.039 118.724 118.700 -0.024 0.000 2.061 71 N HA -0.160 4.581 4.740 0.001 0.000 0.193 71 N C -1.130 174.258 175.510 -0.203 0.000 1.030 71 N CA 1.285 54.316 53.050 -0.033 0.000 0.856 71 N CB -0.980 37.601 38.487 0.157 0.000 1.023 71 N HN 0.237 nan 8.380 nan 0.000 0.424 72 P HA -0.084 nan 4.420 nan 0.000 0.218 72 P C 0.823 178.074 177.300 -0.082 0.000 1.149 72 P CA 1.092 64.139 63.100 -0.089 0.000 0.817 72 P CB 0.028 31.657 31.700 -0.118 0.000 0.785 73 A N -1.264 121.476 122.820 -0.132 0.000 1.897 73 A HA -0.151 4.170 4.320 0.001 0.000 0.215 73 A C 1.904 179.459 177.584 -0.048 0.000 1.181 73 A CA 1.215 53.229 52.037 -0.039 0.000 0.620 73 A CB -1.703 17.286 19.000 -0.018 0.000 0.821 73 A HN 0.024 nan 8.150 nan 0.000 0.443 74 F N 0.002 119.830 119.950 -0.204 0.000 2.126 74 F HA -0.179 4.348 4.527 0.001 0.000 0.299 74 F C 2.554 178.176 175.800 -0.297 0.000 1.096 74 F CA 1.686 59.472 58.000 -0.355 0.000 1.255 74 F CB -0.872 37.620 39.000 -0.847 0.000 0.997 74 F HN 0.286 nan 8.300 nan 0.000 0.479 75 Q N -0.017 119.693 119.800 -0.149 0.000 2.124 75 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 75 Q C 2.119 178.183 176.000 0.107 0.000 0.977 75 Q CA 1.713 57.568 55.803 0.085 0.000 0.850 75 Q CB -0.871 27.942 28.738 0.124 0.000 0.901 75 Q HN 0.406 nan 8.270 nan 0.000 0.429 76 F N 0.008 119.954 119.950 -0.006 0.000 2.102 76 F HA -0.126 4.401 4.527 0.001 0.000 0.298 76 F C 1.695 177.506 175.800 0.018 0.000 1.105 76 F CA 1.479 59.480 58.000 0.002 0.000 1.239 76 F CB -0.372 38.619 39.000 -0.015 0.000 0.991 76 F HN 0.120 nan 8.300 nan 0.000 0.474 77 I N -0.288 120.181 120.570 -0.169 0.000 2.208 77 I HA -0.320 3.851 4.170 0.001 0.000 0.245 77 I C 2.315 178.310 176.117 -0.205 0.000 1.097 77 I CA 1.281 62.439 61.300 -0.236 0.000 1.363 77 I CB -0.693 37.328 38.000 0.035 0.000 1.051 77 I HN 0.073 nan 8.210 nan 0.000 0.413 78 V N 1.065 120.937 119.914 -0.070 0.000 2.307 78 V HA -0.254 3.867 4.120 0.001 0.000 0.245 78 V C 2.154 178.196 176.094 -0.086 0.000 1.045 78 V CA 1.966 64.253 62.300 -0.022 0.000 1.024 78 V CB -0.757 31.122 31.823 0.093 0.000 0.651 78 V HN 0.438 nan 8.190 nan 0.000 0.449 79 N N 0.500 119.129 118.700 -0.118 0.000 2.120 79 N HA -0.161 4.579 4.740 0.001 0.000 0.188 79 N C 1.717 177.105 175.510 -0.204 0.000 1.024 79 N CA 1.403 54.381 53.050 -0.120 0.000 0.852 79 N CB -0.672 37.776 38.487 -0.066 0.000 1.003 79 N HN 0.525 nan 8.380 nan 0.000 0.424 80 N N 0.266 118.707 118.700 -0.431 0.000 2.494 80 N HA -0.075 4.666 4.740 0.001 0.000 0.182 80 N C 0.530 175.901 175.510 -0.232 0.000 1.076 80 N CA 0.730 53.525 53.050 -0.426 0.000 0.908 80 N CB 0.204 38.157 38.487 -0.889 0.000 0.967 80 N HN 0.268 nan 8.380 nan 0.000 0.449 81 G N -0.197 108.494 108.800 -0.183 0.000 2.143 81 G HA2 -0.149 3.811 3.960 0.001 0.000 0.248 81 G HA3 -0.149 3.811 3.960 0.001 0.000 0.248 81 G C 0.300 175.147 174.900 -0.089 0.000 0.991 81 G CA 0.412 45.451 45.100 -0.101 0.000 0.689 81 G HN 0.817 nan 8.290 nan 0.000 0.522 82 G N -1.454 107.269 108.800 -0.129 0.000 2.369 82 G HA2 0.478 4.438 3.960 0.001 0.000 0.307 82 G HA3 0.478 4.438 3.960 0.001 0.000 0.307 82 G C -1.116 173.735 174.900 -0.082 0.000 1.327 82 G CA -0.150 44.904 45.100 -0.077 0.000 0.963 82 G HN 1.454 nan 8.290 nan 0.000 0.590 83 I N 0.175 120.736 120.570 -0.014 0.000 2.608 83 I HA 0.476 4.646 4.170 0.001 0.000 0.295 83 I C 0.118 176.257 176.117 0.037 0.000 1.049 83 I CA -1.121 60.197 61.300 0.029 0.000 1.063 83 I CB 1.712 39.735 38.000 0.039 0.000 1.248 83 I HN 0.658 nan 8.210 nan 0.000 0.424 84 N N 3.267 122.003 118.700 0.060 0.000 2.371 84 N HA 0.121 4.862 4.740 0.001 0.000 0.243 84 N C -0.344 175.199 175.510 0.054 0.000 1.287 84 N CA -0.027 53.073 53.050 0.083 0.000 0.911 84 N CB 0.879 39.471 38.487 0.174 0.000 1.142 84 N HN 0.685 nan 8.380 nan 0.000 0.451 85 S N -0.121 115.617 115.700 0.064 0.000 2.617 85 S HA 0.055 4.525 4.470 0.001 0.000 0.269 85 S C 1.040 175.673 174.600 0.055 0.000 1.292 85 S CA -0.531 57.696 58.200 0.044 0.000 1.010 85 S CB 1.701 64.927 63.200 0.043 0.000 0.944 85 S HN 0.648 nan 8.310 nan 0.000 0.536 86 E N 0.931 121.149 120.200 0.030 0.000 2.118 86 E HA -0.179 4.171 4.350 0.001 0.000 0.195 86 E C 1.719 178.360 176.600 0.069 0.000 0.992 86 E CA 1.841 58.262 56.400 0.034 0.000 0.804 86 E CB -0.166 29.541 29.700 0.012 0.000 0.741 86 E HN 0.733 nan 8.360 nan 0.000 0.458 87 E N -0.486 119.749 120.200 0.058 0.000 2.072 87 E HA -0.138 4.212 4.350 0.001 0.000 0.191 87 E C 2.239 178.875 176.600 0.059 0.000 0.985 87 E CA 1.780 58.212 56.400 0.055 0.000 0.801 87 E CB -0.669 29.055 29.700 0.041 0.000 0.750 87 E HN 0.534 nan 8.360 nan 0.000 0.452 88 T N -2.256 112.341 114.554 0.072 0.000 3.023 88 T HA -0.117 4.234 4.350 0.001 0.000 0.266 88 T C 0.670 175.421 174.700 0.084 0.000 1.093 88 T CA 0.517 62.655 62.100 0.064 0.000 1.129 88 T CB -0.135 68.775 68.868 0.069 0.000 0.899 88 T HN 0.026 nan 8.240 nan 0.000 0.491 89 Y N 2.981 123.288 120.300 0.012 0.000 2.535 89 Y HA 0.404 4.955 4.550 0.001 0.000 0.351 89 Y C -2.753 173.154 175.900 0.012 0.000 1.050 89 Y CA -3.677 54.428 58.100 0.010 0.000 1.168 89 Y CB 1.138 39.605 38.460 0.012 0.000 1.116 89 Y HN 0.071 nan 8.280 nan 0.000 0.654 90 P HA -0.071 nan 4.420 nan 0.000 0.269 90 P C -0.637 176.789 177.300 0.211 0.000 1.217 90 P CA 0.176 63.374 63.100 0.165 0.000 0.783 90 P CB 0.999 32.755 31.700 0.094 0.000 0.898 91 Y N 2.119 122.447 120.300 0.046 0.000 2.402 91 Y HA 0.122 4.673 4.550 0.001 0.000 0.333 91 Y C 1.597 177.526 175.900 0.048 0.000 1.076 91 Y CA 0.162 58.281 58.100 0.031 0.000 1.299 91 Y CB 0.627 39.110 38.460 0.038 0.000 1.197 91 Y HN 0.308 nan 8.280 nan 0.000 0.517 92 R N 2.877 123.095 120.500 -0.470 0.000 2.279 92 R HA 0.219 4.559 4.340 0.001 0.000 0.195 92 R C 1.045 177.000 176.300 -0.575 0.000 0.905 92 R CA 0.490 56.369 56.100 -0.368 0.000 1.044 92 R CB 0.498 30.683 30.300 -0.192 0.000 1.056 92 R HN 1.035 nan 8.270 nan 0.000 0.535 93 G N 2.018 110.107 108.800 -1.186 0.000 2.176 93 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 93 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 93 G C -0.351 174.376 174.900 -0.288 0.000 1.024 93 G CA 0.618 45.253 45.100 -0.775 0.000 0.755 93 G HN 0.412 nan 8.290 nan 0.000 0.507 94 Q N -0.876 118.776 119.800 -0.245 0.000 2.527 94 Q HA 0.489 4.829 4.340 0.001 0.000 0.280 94 Q C -1.642 174.319 176.000 -0.065 0.000 0.977 94 Q CA -1.283 54.457 55.803 -0.104 0.000 0.837 94 Q CB 0.955 29.642 28.738 -0.085 0.000 1.454 94 Q HN 0.029 nan 8.270 nan 0.000 0.387 95 D N 0.510 120.900 120.400 -0.017 0.000 2.449 95 D HA 0.474 5.114 4.640 0.001 0.000 0.236 95 D C 0.046 176.343 176.300 -0.004 0.000 1.149 95 D CA 1.227 55.229 54.000 0.005 0.000 0.878 95 D CB 0.935 41.747 40.800 0.021 0.000 1.198 95 D HN 0.722 nan 8.370 nan 0.000 0.446 96 G N 0.015 108.820 108.800 0.009 0.000 2.649 96 G HA2 0.495 4.455 3.960 0.001 0.000 0.290 96 G HA3 0.495 4.455 3.960 0.001 0.000 0.290 96 G C -1.027 173.889 174.900 0.026 0.000 1.426 96 G CA -0.814 44.295 45.100 0.016 0.000 0.794 96 G HN 0.413 nan 8.290 nan 0.000 0.483 97 I N 0.494 121.081 120.570 0.028 0.000 2.474 97 I HA 0.186 4.356 4.170 0.001 0.000 0.287 97 I C 0.931 177.088 176.117 0.067 0.000 1.048 97 I CA -0.123 61.195 61.300 0.030 0.000 1.383 97 I CB 1.211 39.221 38.000 0.017 0.000 1.412 97 I HN 0.487 nan 8.210 nan 0.000 0.531 98 c N 8.182 126.816 118.600 0.057 0.000 2.693 98 c HA 0.009 4.579 4.570 0.001 0.000 0.393 98 c C 0.733 174.902 174.090 0.131 0.000 1.348 98 c CA -0.505 55.881 56.329 0.095 0.000 1.508 98 c CB -1.722 40.808 42.510 0.033 0.000 2.295 98 c HN 0.667 nan 8.230 nan 0.000 0.605 99 N N 3.287 122.104 118.700 0.195 0.000 2.399 99 N HA 0.005 4.746 4.740 0.001 0.000 0.259 99 N C 1.254 176.841 175.510 0.128 0.000 1.160 99 N CA 0.574 53.678 53.050 0.089 0.000 0.946 99 N CB 1.125 39.560 38.487 -0.086 0.000 1.156 99 N HN 0.917 nan 8.380 nan 0.000 0.489 100 S N 1.497 117.251 115.700 0.090 0.000 2.496 100 S HA -0.054 4.416 4.470 0.001 0.000 0.224 100 S C 1.548 176.183 174.600 0.058 0.000 0.996 100 S CA 0.625 58.880 58.200 0.092 0.000 0.927 100 S CB -0.014 63.230 63.200 0.073 0.000 0.774 100 S HN 0.460 nan 8.310 nan 0.000 0.524 101 T N 1.570 116.139 114.554 0.026 0.000 2.867 101 T HA 0.066 4.416 4.350 0.001 0.000 0.268 101 T C 1.547 176.245 174.700 -0.003 0.000 1.057 101 T CA 1.197 63.299 62.100 0.004 0.000 1.136 101 T CB -0.238 68.620 68.868 -0.017 0.000 0.874 101 T HN 0.312 nan 8.240 nan 0.000 0.466 102 V N 1.479 121.383 119.914 -0.017 0.000 3.647 102 V HA 0.245 4.365 4.120 0.001 0.000 0.279 102 V C 0.715 176.848 176.094 0.065 0.000 1.314 102 V CA -0.282 62.001 62.300 -0.028 0.000 1.125 102 V CB -0.618 31.099 31.823 -0.176 0.000 0.907 102 V HN 0.445 nan 8.190 nan 0.000 0.434 103 N N 1.785 120.551 118.700 0.110 0.000 2.411 103 N HA 0.207 4.947 4.740 0.001 0.000 0.265 103 N C -0.171 175.395 175.510 0.094 0.000 1.266 103 N CA 0.826 53.964 53.050 0.147 0.000 0.889 103 N CB 0.427 38.994 38.487 0.134 0.000 1.069 103 N HN 0.426 nan 8.380 nan 0.000 0.476 104 A N 4.892 127.771 122.820 0.098 0.000 3.200 104 A HA 0.261 4.582 4.320 0.001 0.000 0.274 104 A C -2.659 174.959 177.584 0.057 0.000 1.220 104 A CA -0.930 51.144 52.037 0.062 0.000 0.904 104 A CB 0.657 19.688 19.000 0.053 0.000 1.415 104 A HN 0.511 nan 8.150 nan 0.000 0.630 105 P HA 0.143 nan 4.420 nan 0.000 0.262 105 P C 0.969 178.281 177.300 0.020 0.000 1.182 105 P CA 0.470 63.585 63.100 0.025 0.000 0.761 105 P CB 1.110 32.806 31.700 -0.005 0.000 0.795 106 V N 1.501 121.428 119.914 0.022 0.000 3.570 106 V HA 0.201 4.321 4.120 0.001 0.000 0.257 106 V C 0.627 176.729 176.094 0.012 0.000 1.272 106 V CA 0.339 62.650 62.300 0.018 0.000 1.079 106 V CB 0.336 32.173 31.823 0.023 0.000 0.829 106 V HN 0.193 nan 8.190 nan 0.000 0.454 107 V N 2.119 122.039 119.914 0.011 0.000 2.531 107 V HA 0.768 4.888 4.120 0.001 0.000 0.301 107 V C -0.253 175.843 176.094 0.004 0.000 1.034 107 V CA 0.373 62.678 62.300 0.008 0.000 0.865 107 V CB 1.905 33.735 31.823 0.012 0.000 0.995 107 V HN 0.632 nan 8.190 nan 0.000 0.424 108 S N 5.598 121.299 115.700 0.001 0.000 2.599 108 S HA 0.917 5.388 4.470 0.001 0.000 0.294 108 S C -0.773 173.830 174.600 0.005 0.000 1.094 108 S CA -0.748 57.450 58.200 -0.004 0.000 0.931 108 S CB 2.229 65.421 63.200 -0.013 0.000 1.093 108 S HN 0.863 nan 8.310 nan 0.000 0.488 109 I N -1.474 119.102 120.570 0.010 0.000 2.934 109 I HA 0.587 4.757 4.170 0.001 0.000 0.306 109 I C -0.486 175.642 176.117 0.017 0.000 1.110 109 I CA -1.022 60.288 61.300 0.017 0.000 1.019 109 I CB 2.065 40.086 38.000 0.035 0.000 1.227 109 I HN 0.516 nan 8.210 nan 0.000 0.434 110 D N 1.252 121.658 120.400 0.011 0.000 2.277 110 D HA 0.108 4.748 4.640 0.001 0.000 0.209 110 D C 0.717 177.023 176.300 0.009 0.000 0.970 110 D CA 0.908 54.910 54.000 0.005 0.000 0.874 110 D CB 0.836 41.632 40.800 -0.007 0.000 0.982 110 D HN 0.566 nan 8.370 nan 0.000 0.504 111 S N -1.627 114.082 115.700 0.015 0.000 2.714 111 S HA 0.457 4.928 4.470 0.001 0.000 0.280 111 S C -2.113 172.505 174.600 0.031 0.000 1.200 111 S CA -0.828 57.370 58.200 -0.003 0.000 0.900 111 S CB 0.635 63.759 63.200 -0.127 0.000 1.235 111 S HN 0.160 nan 8.310 nan 0.000 0.512 112 Y N -0.218 119.947 120.300 -0.225 0.000 2.592 112 Y HA 0.847 5.397 4.550 0.001 0.000 0.334 112 Y C -1.218 174.439 175.900 -0.405 0.000 1.136 112 Y CA -0.856 56.990 58.100 -0.424 0.000 1.042 112 Y CB 0.702 38.824 38.460 -0.564 0.000 1.325 112 Y HN 0.624 nan 8.280 nan 0.000 0.457 113 E N 1.148 120.992 120.200 -0.592 0.000 2.367 113 E HA 0.395 4.746 4.350 0.001 0.000 0.273 113 E C -1.569 174.681 176.600 -0.583 0.000 0.903 113 E CA -1.279 54.758 56.400 -0.605 0.000 0.764 113 E CB 2.530 31.869 29.700 -0.602 0.000 1.252 113 E HN 0.717 nan 8.360 nan 0.000 0.446 114 N N 0.236 118.787 118.700 -0.248 0.000 2.498 114 N HA 0.298 5.038 4.740 0.001 0.000 0.287 114 N C -1.002 174.508 175.510 0.001 0.000 1.097 114 N CA -0.499 52.509 53.050 -0.071 0.000 0.973 114 N CB 1.441 39.936 38.487 0.013 0.000 1.153 114 N HN 0.044 nan 8.380 nan 0.000 0.472 115 V N 3.307 123.283 119.914 0.103 0.000 2.498 115 V HA 0.220 4.341 4.120 0.001 0.000 0.279 115 V C -1.970 174.178 176.094 0.089 0.000 1.048 115 V CA -1.574 60.825 62.300 0.166 0.000 0.967 115 V CB 0.970 32.906 31.823 0.188 0.000 0.988 115 V HN 0.620 nan 8.190 nan 0.000 0.473 116 P HA 0.048 nan 4.420 nan 0.000 0.258 116 P C 0.170 177.502 177.300 0.054 0.000 1.187 116 P CA 0.317 63.454 63.100 0.063 0.000 0.767 116 P CB 0.197 31.935 31.700 0.063 0.000 0.770 117 S N 2.973 118.701 115.700 0.047 0.000 2.606 117 S HA 0.080 4.550 4.470 0.001 0.000 0.257 117 S C 0.144 174.803 174.600 0.098 0.000 1.327 117 S CA -0.202 57.997 58.200 -0.002 0.000 0.984 117 S CB -0.357 62.804 63.200 -0.065 0.000 0.941 117 S HN 0.607 nan 8.310 nan 0.000 0.576 118 H N -0.809 118.234 119.070 -0.044 0.000 2.741 118 H HA -0.114 4.443 4.556 0.001 0.000 0.305 118 H C -0.329 175.005 175.328 0.010 0.000 1.169 118 H CA 1.170 57.207 56.048 -0.018 0.000 1.144 118 H CB -1.956 27.791 29.762 -0.025 0.000 1.397 118 H HN 0.618 nan 8.280 nan 0.000 0.409 119 N N 0.240 118.988 118.700 0.080 0.000 2.699 119 N HA 0.045 4.785 4.740 0.001 0.000 0.271 119 N C 0.438 176.006 175.510 0.095 0.000 1.216 119 N CA -0.295 52.806 53.050 0.085 0.000 0.844 119 N CB 1.025 39.558 38.487 0.077 0.000 1.462 119 N HN 0.405 nan 8.380 nan 0.000 0.555 120 E N 0.758 121.038 120.200 0.133 0.000 2.204 120 E HA -0.148 4.203 4.350 0.001 0.000 0.195 120 E C 0.860 177.589 176.600 0.216 0.000 0.990 120 E CA 0.912 57.462 56.400 0.251 0.000 0.821 120 E CB 0.424 30.298 29.700 0.290 0.000 0.750 120 E HN 0.553 nan 8.360 nan 0.000 0.477 121 Q N 0.128 119.990 119.800 0.103 0.000 2.119 121 Q HA -0.053 4.288 4.340 0.001 0.000 0.201 121 Q C 2.292 178.336 176.000 0.073 0.000 0.972 121 Q CA 0.909 56.743 55.803 0.052 0.000 0.847 121 Q CB -0.174 28.580 28.738 0.026 0.000 0.903 121 Q HN 0.117 nan 8.270 nan 0.000 0.433 122 S N 1.290 117.040 115.700 0.082 0.000 2.368 122 S HA -0.116 4.355 4.470 0.001 0.000 0.224 122 S C 1.891 176.551 174.600 0.099 0.000 1.029 122 S CA 0.808 59.056 58.200 0.081 0.000 0.988 122 S CB -0.264 62.981 63.200 0.075 0.000 0.838 122 S HN 0.235 nan 8.310 nan 0.000 0.462 123 L N 2.002 123.292 121.223 0.110 0.000 2.083 123 L HA -0.071 4.269 4.340 0.001 0.000 0.209 123 L C 2.345 179.338 176.870 0.204 0.000 1.083 123 L CA 1.805 56.693 54.840 0.080 0.000 0.752 123 L CB -0.824 41.185 42.059 -0.084 0.000 0.899 123 L HN 0.307 nan 8.230 nan 0.000 0.433 124 Q N -0.450 119.547 119.800 0.328 0.000 2.084 124 Q HA -0.281 4.060 4.340 0.001 0.000 0.202 124 Q C 2.333 178.433 176.000 0.166 0.000 0.978 124 Q CA 1.947 57.875 55.803 0.208 0.000 0.844 124 Q CB -0.134 28.501 28.738 -0.172 0.000 0.898 124 Q HN 0.580 nan 8.270 nan 0.000 0.426 125 K N -0.352 120.117 120.400 0.115 0.000 2.057 125 K HA -0.151 4.169 4.320 0.001 0.000 0.207 125 K C 1.888 178.547 176.600 0.099 0.000 1.049 125 K CA 1.151 57.498 56.287 0.101 0.000 0.931 125 K CB -0.151 32.388 32.500 0.065 0.000 0.714 125 K HN 0.241 nan 8.250 nan 0.000 0.440 126 A N 0.626 123.489 122.820 0.073 0.000 1.898 126 A HA -0.077 4.244 4.320 0.001 0.000 0.216 126 A C 2.193 179.811 177.584 0.058 0.000 1.181 126 A CA 1.414 53.424 52.037 -0.044 0.000 0.620 126 A CB -0.519 18.450 19.000 -0.052 0.000 0.819 126 A HN 0.167 nan 8.150 nan 0.000 0.442 127 V N -0.025 120.031 119.914 0.236 0.000 2.515 127 V HA -0.208 3.913 4.120 0.001 0.000 0.250 127 V C 2.917 179.344 176.094 0.554 0.000 1.058 127 V CA 1.653 64.203 62.300 0.417 0.000 1.064 127 V CB -1.097 31.088 31.823 0.603 0.000 0.675 127 V HN 0.592 nan 8.190 nan 0.000 0.461 128 A N 0.125 123.225 122.820 0.466 0.000 2.121 128 A HA -0.190 4.131 4.320 0.001 0.000 0.218 128 A C 1.937 179.767 177.584 0.410 0.000 1.154 128 A CA 2.067 54.328 52.037 0.373 0.000 0.679 128 A CB -0.574 18.605 19.000 0.299 0.000 0.795 128 A HN 0.683 nan 8.150 nan 0.000 0.458 129 N N -1.267 117.641 118.700 0.348 0.000 2.414 129 N HA 0.120 4.860 4.740 0.001 0.000 0.177 129 N C 0.203 175.779 175.510 0.110 0.000 1.062 129 N CA 0.678 53.879 53.050 0.251 0.000 0.890 129 N CB 0.291 38.789 38.487 0.019 0.000 1.070 129 N HN 0.765 nan 8.380 nan 0.000 0.454 130 Q N -1.309 118.498 119.800 0.012 0.000 2.848 130 Q HA 0.327 4.667 4.340 0.001 0.000 0.288 130 Q C -3.346 172.490 176.000 -0.273 0.000 0.907 130 Q CA -1.632 53.849 55.803 -0.536 0.000 0.792 130 Q CB 1.289 29.784 28.738 -0.406 0.000 1.534 130 Q HN -0.232 nan 8.270 nan 0.000 0.419 131 P HA 0.144 nan 4.420 nan 0.000 0.268 131 P C -0.901 176.434 177.300 0.059 0.000 1.205 131 P CA -0.118 62.971 63.100 -0.017 0.000 0.771 131 P CB 0.692 32.379 31.700 -0.021 0.000 0.858 132 V N 2.739 122.733 119.914 0.134 0.000 2.540 132 V HA 0.263 4.383 4.120 0.001 0.000 0.302 132 V C 0.239 176.428 176.094 0.158 0.000 1.035 132 V CA -0.504 61.893 62.300 0.162 0.000 0.873 132 V CB 1.895 33.804 31.823 0.143 0.000 0.992 132 V HN 0.424 nan 8.190 nan 0.000 0.428 133 S N 3.395 119.227 115.700 0.221 0.000 2.528 133 S HA 0.608 5.078 4.470 0.001 0.000 0.277 133 S C -0.127 174.563 174.600 0.150 0.000 1.297 133 S CA -0.398 57.917 58.200 0.191 0.000 1.052 133 S CB 1.098 64.474 63.200 0.293 0.000 0.917 133 S HN 0.928 nan 8.310 nan 0.000 0.492 134 V N 0.729 120.690 119.914 0.078 0.000 3.159 134 V HA 0.927 5.048 4.120 0.001 0.000 0.308 134 V C -0.353 175.761 176.094 0.034 0.000 1.190 134 V CA -1.093 61.245 62.300 0.063 0.000 1.037 134 V CB 1.760 33.574 31.823 -0.015 0.000 1.060 134 V HN 0.796 nan 8.190 nan 0.000 0.437 135 T N 0.467 115.068 114.554 0.079 0.000 2.855 135 T HA 0.856 5.206 4.350 0.001 0.000 0.281 135 T C -0.585 174.133 174.700 0.030 0.000 1.007 135 T CA -0.623 61.501 62.100 0.039 0.000 1.009 135 T CB 1.545 70.496 68.868 0.138 0.000 0.983 135 T HN 0.889 nan 8.240 nan 0.000 0.455 136 M N 1.628 121.212 119.600 -0.027 0.000 2.618 136 M HA 0.378 4.858 4.480 0.001 0.000 0.281 136 M C -1.456 174.770 176.300 -0.124 0.000 1.267 136 M CA -0.823 54.448 55.300 -0.048 0.000 0.845 136 M CB 2.609 35.178 32.600 -0.051 0.000 1.732 136 M HN 0.744 nan 8.290 nan 0.000 0.461 137 D N 1.099 121.421 120.400 -0.129 0.000 2.393 137 D HA 0.487 5.128 4.640 0.001 0.000 0.232 137 D C -0.160 175.892 176.300 -0.413 0.000 1.192 137 D CA 0.103 54.010 54.000 -0.155 0.000 0.882 137 D CB 0.900 41.682 40.800 -0.028 0.000 1.038 137 D HN 0.637 nan 8.370 nan 0.000 0.499 138 A N 3.290 125.779 122.820 -0.553 0.000 2.574 138 A HA 0.508 4.828 4.320 0.001 0.000 0.283 138 A C 1.425 178.846 177.584 -0.272 0.000 1.270 138 A CA 0.127 51.613 52.037 -0.918 0.000 0.945 138 A CB 0.259 18.472 19.000 -1.312 0.000 1.127 138 A HN 0.569 nan 8.150 nan 0.000 0.522 139 A N -0.301 122.441 122.820 -0.131 0.000 2.123 139 A HA 0.459 4.779 4.320 0.001 0.000 0.214 139 A C 1.412 179.020 177.584 0.040 0.000 1.152 139 A CA 0.805 52.825 52.037 -0.029 0.000 0.728 139 A CB -0.348 18.639 19.000 -0.022 0.000 0.814 139 A HN 0.707 nan 8.150 nan 0.000 0.464 140 G N -1.606 107.246 108.800 0.086 0.000 2.507 140 G HA2 0.367 4.327 3.960 0.001 0.000 0.271 140 G HA3 0.367 4.327 3.960 0.001 0.000 0.271 140 G C 0.638 175.668 174.900 0.217 0.000 1.189 140 G CA -0.524 44.669 45.100 0.154 0.000 0.859 140 G HN 0.318 nan 8.290 nan 0.000 0.542 141 R N -0.287 120.328 120.500 0.190 0.000 2.081 141 R HA -0.093 4.248 4.340 0.001 0.000 0.235 141 R C 1.848 178.311 176.300 0.271 0.000 1.131 141 R CA 1.547 57.765 56.100 0.196 0.000 0.960 141 R CB -0.063 30.321 30.300 0.140 0.000 0.856 141 R HN 0.590 nan 8.270 nan 0.000 0.436 142 D N -0.125 120.469 120.400 0.324 0.000 2.092 142 D HA -0.209 4.432 4.640 0.001 0.000 0.193 142 D C 1.493 178.104 176.300 0.518 0.000 0.994 142 D CA 1.186 55.455 54.000 0.448 0.000 0.828 142 D CB -0.300 40.812 40.800 0.520 0.000 0.963 142 D HN 0.095 nan 8.370 nan 0.000 0.450 143 F N 1.478 121.581 119.950 0.256 0.000 2.075 143 F HA -0.170 4.357 4.527 0.001 0.000 0.297 143 F C 2.381 178.347 175.800 0.277 0.000 1.113 143 F CA 1.541 59.475 58.000 -0.110 0.000 1.218 143 F CB -0.289 38.646 39.000 -0.107 0.000 0.984 143 F HN -0.053 nan 8.300 nan 0.000 0.472 144 Q N -0.572 119.638 119.800 0.685 0.000 2.226 144 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 144 Q C 1.524 177.889 176.000 0.608 0.000 0.975 144 Q CA 1.050 57.293 55.803 0.734 0.000 0.866 144 Q CB -0.206 28.761 28.738 0.381 0.000 0.915 144 Q HN 0.338 nan 8.270 nan 0.000 0.440 145 L N -0.203 121.234 121.223 0.357 0.000 2.628 145 L HA 0.091 4.431 4.340 0.001 0.000 0.229 145 L C 0.087 177.005 176.870 0.080 0.000 1.137 145 L CA -0.059 54.901 54.840 0.199 0.000 0.909 145 L CB -0.717 41.431 42.059 0.148 0.000 1.137 145 L HN 0.160 nan 8.230 nan 0.000 0.470 146 Y N 0.362 120.611 120.300 -0.085 0.000 2.610 146 Y HA 0.028 4.579 4.550 0.001 0.000 0.332 146 Y C 1.352 176.956 175.900 -0.493 0.000 1.201 146 Y CA 0.526 58.457 58.100 -0.282 0.000 1.465 146 Y CB 0.467 38.616 38.460 -0.518 0.000 1.283 146 Y HN 0.056 nan 8.280 nan 0.000 0.563 147 R N 2.716 122.563 120.500 -1.089 0.000 2.215 147 R HA 0.213 4.554 4.340 0.001 0.000 0.190 147 R C -0.244 175.391 176.300 -1.108 0.000 0.968 147 R CA 0.919 56.468 56.100 -0.918 0.000 1.122 147 R CB -0.120 29.902 30.300 -0.464 0.000 1.151 147 R HN 0.713 nan 8.270 nan 0.000 0.582 148 S N -1.496 113.561 115.700 -1.072 0.000 2.636 148 S HA 0.648 5.118 4.470 0.001 0.000 0.268 148 S C 0.016 174.446 174.600 -0.285 0.000 1.159 148 S CA -0.067 57.758 58.200 -0.624 0.000 0.815 148 S CB 2.104 65.110 63.200 -0.324 0.000 1.130 148 S HN 0.588 nan 8.310 nan 0.000 0.471 149 G N 0.280 109.034 108.800 -0.077 0.000 2.698 149 G HA2 -0.048 3.913 3.960 0.001 0.000 0.225 149 G HA3 -0.048 3.913 3.960 0.001 0.000 0.225 149 G C -0.825 174.151 174.900 0.127 0.000 1.345 149 G CA -0.437 44.666 45.100 0.005 0.000 0.871 149 G HN 1.282 nan 8.290 nan 0.000 0.540 150 I N 0.544 121.157 120.570 0.071 0.000 2.337 150 I HA 0.308 4.478 4.170 0.001 0.000 0.291 150 I C 0.552 176.784 176.117 0.192 0.000 1.046 150 I CA -0.387 60.970 61.300 0.095 0.000 1.324 150 I CB 0.835 38.883 38.000 0.081 0.000 1.409 150 I HN 0.450 nan 8.210 nan 0.000 0.494 151 F N 6.900 126.872 119.950 0.037 0.000 2.533 151 F HA 0.073 4.601 4.527 0.001 0.000 0.378 151 F C 1.263 177.103 175.800 0.066 0.000 1.070 151 F CA 0.007 58.017 58.000 0.018 0.000 1.172 151 F CB 0.526 39.392 39.000 -0.222 0.000 1.085 151 F HN 0.553 nan 8.300 nan 0.000 0.552 152 T N 2.111 116.362 114.554 -0.505 0.000 3.170 152 T HA 0.373 4.723 4.350 0.001 0.000 0.288 152 T C 0.861 175.201 174.700 -0.600 0.000 0.992 152 T CA 0.036 61.892 62.100 -0.407 0.000 0.909 152 T CB -0.576 68.198 68.868 -0.155 0.000 1.133 152 T HN 0.679 nan 8.240 nan 0.000 0.530 153 G N 1.267 109.327 108.800 -1.233 0.000 2.647 153 G HA2 0.383 4.343 3.960 0.001 0.000 0.271 153 G HA3 0.383 4.343 3.960 0.001 0.000 0.271 153 G C -0.238 174.447 174.900 -0.359 0.000 1.300 153 G CA -0.467 44.200 45.100 -0.720 0.000 0.997 153 G HN 0.396 nan 8.290 nan 0.000 0.533 154 S N -1.370 114.323 115.700 -0.012 0.000 2.523 154 S HA 0.487 4.957 4.470 0.001 0.000 0.275 154 S C -0.004 174.739 174.600 0.238 0.000 1.281 154 S CA -0.120 58.137 58.200 0.094 0.000 1.050 154 S CB -0.862 62.393 63.200 0.091 0.000 0.937 154 S HN 1.404 nan 8.310 nan 0.000 0.492 155 c N 4.592 123.319 118.600 0.212 0.000 3.302 155 c HA 0.577 5.148 4.570 0.001 0.000 0.347 155 c C -0.284 173.900 174.090 0.157 0.000 1.218 155 c CA -1.214 55.258 56.329 0.239 0.000 1.234 155 c CB 0.547 43.292 42.510 0.392 0.000 1.551 155 c HN 0.844 nan 8.230 nan 0.000 0.501 156 N N -0.035 118.736 118.700 0.118 0.000 2.645 156 N HA 0.539 5.279 4.740 0.001 0.000 0.308 156 N C 0.632 176.193 175.510 0.086 0.000 1.335 156 N CA 0.058 53.163 53.050 0.091 0.000 0.909 156 N CB 1.035 39.566 38.487 0.073 0.000 1.109 156 N HN 0.989 nan 8.380 nan 0.000 0.555 157 I N -1.919 118.696 120.570 0.075 0.000 4.025 157 I HA 0.324 4.494 4.170 0.001 0.000 0.336 157 I C -0.181 175.986 176.117 0.083 0.000 1.390 157 I CA -0.428 60.914 61.300 0.070 0.000 1.099 157 I CB 0.351 38.388 38.000 0.062 0.000 1.049 157 I HN -0.021 nan 8.210 nan 0.000 0.394 158 S N 2.723 118.469 115.700 0.077 0.000 2.552 158 S HA 0.354 4.825 4.470 0.001 0.000 0.289 158 S C 0.734 175.384 174.600 0.084 0.000 1.304 158 S CA -0.013 58.242 58.200 0.091 0.000 1.063 158 S CB 1.042 64.276 63.200 0.056 0.000 0.848 158 S HN 0.520 nan 8.310 nan 0.000 0.499 159 A N 3.355 126.261 122.820 0.143 0.000 3.004 159 A HA 0.237 4.557 4.320 0.001 0.000 0.286 159 A C 1.107 178.641 177.584 -0.084 0.000 1.632 159 A CA -0.773 51.320 52.037 0.093 0.000 1.339 159 A CB -0.836 18.334 19.000 0.283 0.000 1.136 159 A HN 0.928 nan 8.150 nan 0.000 0.577 160 N N 0.321 118.977 118.700 -0.072 0.000 2.184 160 N HA 0.079 4.820 4.740 0.001 0.000 0.206 160 N C -0.274 175.213 175.510 -0.038 0.000 1.151 160 N CA -0.176 52.821 53.050 -0.089 0.000 0.878 160 N CB 0.324 38.782 38.487 -0.050 0.000 1.014 160 N HN 0.609 nan 8.380 nan 0.000 0.512 161 H N 0.612 119.562 119.070 -0.201 0.000 2.954 161 H HA 0.591 5.147 4.556 0.001 0.000 0.361 161 H C -1.677 173.535 175.328 -0.195 0.000 1.122 161 H CA -0.466 55.461 56.048 -0.202 0.000 1.217 161 H CB 2.083 31.681 29.762 -0.272 0.000 1.776 161 H HN 0.216 nan 8.280 nan 0.000 0.533 162 A N 4.399 126.827 122.820 -0.653 0.000 2.304 162 A HA 0.720 5.041 4.320 0.001 0.000 0.323 162 A C -1.364 175.921 177.584 -0.498 0.000 1.195 162 A CA -0.357 51.429 52.037 -0.418 0.000 0.826 162 A CB 0.346 19.199 19.000 -0.246 0.000 1.184 162 A HN 0.487 nan 8.150 nan 0.000 0.496 163 L N 0.307 121.381 121.223 -0.248 0.000 2.251 163 L HA 0.735 5.075 4.340 0.001 0.000 0.244 163 L C -0.155 176.682 176.870 -0.056 0.000 1.095 163 L CA -0.430 54.304 54.840 -0.177 0.000 0.910 163 L CB 2.166 44.158 42.059 -0.110 0.000 1.516 163 L HN 0.569 nan 8.230 nan 0.000 0.429 164 T N 0.198 114.748 114.554 -0.007 0.000 2.890 164 T HA 0.483 4.834 4.350 0.001 0.000 0.295 164 T C -0.815 173.961 174.700 0.127 0.000 0.993 164 T CA -0.447 61.691 62.100 0.064 0.000 0.979 164 T CB 1.446 70.357 68.868 0.072 0.000 0.967 164 T HN 0.205 nan 8.240 nan 0.000 0.441 165 V N 4.410 124.405 119.914 0.134 0.000 2.439 165 V HA 0.105 4.225 4.120 0.001 0.000 0.271 165 V C 1.408 177.679 176.094 0.295 0.000 1.040 165 V CA -0.039 62.385 62.300 0.208 0.000 1.002 165 V CB 0.752 32.647 31.823 0.120 0.000 1.000 165 V HN 0.875 nan 8.190 nan 0.000 0.477 166 V N 2.093 122.225 119.914 0.364 0.000 3.483 166 V HA 0.814 4.935 4.120 0.001 0.000 0.301 166 V C 0.686 177.042 176.094 0.436 0.000 1.389 166 V CA 0.633 63.186 62.300 0.422 0.000 1.101 166 V CB -0.375 31.684 31.823 0.393 0.000 0.971 166 V HN 1.068 nan 8.190 nan 0.000 0.434 167 G N -0.025 109.016 108.800 0.402 0.000 2.327 167 G HA2 0.481 4.441 3.960 0.001 0.000 0.291 167 G HA3 0.481 4.441 3.960 0.001 0.000 0.291 167 G C -1.543 173.579 174.900 0.369 0.000 1.290 167 G CA -0.084 45.148 45.100 0.221 0.000 0.857 167 G HN 1.235 nan 8.290 nan 0.000 0.520 168 Y N -2.350 118.007 120.300 0.095 0.000 2.641 168 Y HA 0.861 5.412 4.550 0.001 0.000 0.333 168 Y C 0.160 175.832 175.900 -0.380 0.000 1.174 168 Y CA -0.508 57.527 58.100 -0.109 0.000 1.057 168 Y CB 1.066 39.378 38.460 -0.246 0.000 1.322 168 Y HN 1.932 nan 8.280 nan 0.000 0.457 169 G N -0.072 108.284 108.800 -0.741 0.000 2.570 169 G HA2 0.594 4.555 3.960 0.001 0.000 0.310 169 G HA3 0.594 4.555 3.960 0.001 0.000 0.310 169 G C -1.758 172.398 174.900 -1.240 0.000 1.266 169 G CA -0.645 43.948 45.100 -0.846 0.000 0.825 169 G HN 0.783 nan 8.290 nan 0.000 0.483 170 T N 0.037 114.212 114.554 -0.632 0.000 2.916 170 T HA 0.689 5.039 4.350 0.001 0.000 0.305 170 T C -1.351 173.453 174.700 0.173 0.000 1.119 170 T CA -0.522 61.433 62.100 -0.242 0.000 1.008 170 T CB 2.318 71.098 68.868 -0.146 0.000 1.129 170 T HN 0.725 nan 8.240 nan 0.000 0.480 171 E N 1.826 122.186 120.200 0.267 0.000 2.347 171 E HA 0.282 4.632 4.350 0.001 0.000 0.285 171 E C -0.784 175.890 176.600 0.123 0.000 0.925 171 E CA -0.645 55.885 56.400 0.217 0.000 0.779 171 E CB 0.789 30.646 29.700 0.262 0.000 1.233 171 E HN 0.644 nan 8.360 nan 0.000 0.414 172 N N 3.809 122.550 118.700 0.068 0.000 2.727 172 N HA -0.225 4.516 4.740 0.001 0.000 0.249 172 N C -0.488 175.043 175.510 0.036 0.000 1.048 172 N CA 1.650 54.725 53.050 0.042 0.000 0.714 172 N CB -0.912 37.597 38.487 0.037 0.000 0.959 172 N HN 0.953 nan 8.380 nan 0.000 0.544 173 D N -1.102 119.315 120.400 0.029 0.000 3.012 173 D HA -0.203 4.438 4.640 0.001 0.000 0.222 173 D C -0.220 176.088 176.300 0.013 0.000 1.167 173 D CA 1.730 55.737 54.000 0.011 0.000 0.854 173 D CB -0.477 40.325 40.800 0.005 0.000 1.107 173 D HN 0.661 nan 8.370 nan 0.000 0.421 174 K N 0.573 120.998 120.400 0.042 0.000 2.426 174 K HA 0.305 4.626 4.320 0.001 0.000 0.254 174 K C -0.985 175.651 176.600 0.062 0.000 0.936 174 K CA -0.858 55.460 56.287 0.052 0.000 0.801 174 K CB 0.958 33.507 32.500 0.083 0.000 1.139 174 K HN -0.087 nan 8.250 nan 0.000 0.424 175 D N 3.395 123.769 120.400 -0.042 0.000 2.339 175 D HA 0.291 4.932 4.640 0.001 0.000 0.245 175 D C -0.246 175.995 176.300 -0.099 0.000 1.115 175 D CA 0.329 54.208 54.000 -0.202 0.000 0.917 175 D CB 0.555 41.182 40.800 -0.288 0.000 1.192 175 D HN 0.365 nan 8.370 nan 0.000 0.428 176 F N -2.034 117.811 119.950 -0.176 0.000 2.686 176 F HA 0.657 5.184 4.527 0.001 0.000 0.311 176 F C -1.805 173.910 175.800 -0.141 0.000 1.128 176 F CA -1.583 56.347 58.000 -0.116 0.000 0.946 176 F CB 0.801 39.815 39.000 0.024 0.000 1.336 176 F HN 0.192 nan 8.300 nan 0.000 0.457 177 W N 2.039 123.604 121.300 0.442 0.000 2.606 177 W HA 0.739 5.399 4.660 0.000 0.000 0.332 177 W C -0.852 175.917 176.519 0.416 0.000 1.052 177 W CA -0.839 56.722 57.345 0.360 0.000 1.223 177 W CB 1.925 31.532 29.460 0.245 0.000 1.383 177 W HN 0.366 nan 8.180 nan 0.000 0.524 178 I N 4.344 125.294 120.570 0.633 0.000 2.287 178 I HA 0.191 4.361 4.170 0.001 0.000 0.290 178 I C -0.459 175.916 176.117 0.429 0.000 1.069 178 I CA -0.703 60.865 61.300 0.447 0.000 1.237 178 I CB 0.055 38.251 38.000 0.327 0.000 1.418 178 I HN -0.008 nan 8.210 nan 0.000 0.481 179 V N 6.435 126.582 119.914 0.389 0.000 2.398 179 V HA 0.287 4.408 4.120 0.001 0.000 0.286 179 V C 0.220 176.498 176.094 0.307 0.000 1.026 179 V CA -0.918 61.568 62.300 0.309 0.000 0.868 179 V CB 1.593 33.540 31.823 0.207 0.000 0.982 179 V HN 0.619 nan 8.190 nan 0.000 0.443 180 K N 4.038 124.556 120.400 0.196 0.000 2.276 180 K HA 0.292 4.612 4.320 0.001 0.000 0.285 180 K C -0.335 176.137 176.600 -0.213 0.000 1.062 180 K CA -0.348 55.838 56.287 -0.168 0.000 0.918 180 K CB 0.587 33.040 32.500 -0.079 0.000 1.055 180 K HN 0.722 nan 8.250 nan 0.000 0.477 181 N N 0.861 119.370 118.700 -0.317 0.000 2.483 181 N HA 0.192 4.933 4.740 0.001 0.000 0.285 181 N C -0.792 174.465 175.510 -0.420 0.000 1.210 181 N CA -0.529 52.270 53.050 -0.418 0.000 0.931 181 N CB 1.645 39.749 38.487 -0.638 0.000 1.220 181 N HN 0.549 nan 8.380 nan 0.000 0.542 182 S N 0.109 115.493 115.700 -0.527 0.000 2.525 182 S HA 0.270 4.741 4.470 0.001 0.000 0.242 182 S C -0.371 174.059 174.600 -0.282 0.000 1.164 182 S CA -0.674 57.236 58.200 -0.483 0.000 1.154 182 S CB -0.504 62.233 63.200 -0.772 0.000 0.875 182 S HN 0.531 nan 8.310 nan 0.000 0.482 183 W N 2.016 123.111 121.300 -0.342 0.000 2.926 183 W HA 0.595 5.255 4.660 0.000 0.000 0.419 183 W C 1.089 177.533 176.519 -0.125 0.000 0.993 183 W CA -0.447 56.721 57.345 -0.296 0.000 2.025 183 W CB -0.377 28.799 29.460 -0.473 0.000 1.152 183 W HN 0.764 nan 8.180 nan 0.000 0.659 184 G N 0.771 109.618 108.800 0.077 0.000 2.712 184 G HA2 -0.274 3.686 3.960 0.001 0.000 0.683 184 G HA3 -0.274 3.686 3.960 0.001 0.000 0.683 184 G C 0.613 175.595 174.900 0.136 0.000 1.320 184 G CA -0.406 44.746 45.100 0.086 0.000 0.847 184 G HN 0.114 nan 8.290 nan 0.000 0.553 185 K N -0.023 120.445 120.400 0.113 0.000 2.366 185 K HA 0.017 4.337 4.320 0.001 0.000 0.198 185 K C 1.904 178.588 176.600 0.139 0.000 1.044 185 K CA 0.943 57.305 56.287 0.125 0.000 0.973 185 K CB -0.055 32.504 32.500 0.098 0.000 0.767 185 K HN 0.368 nan 8.250 nan 0.000 0.475 186 N N -0.299 118.489 118.700 0.147 0.000 2.515 186 N HA -0.086 4.654 4.740 0.001 0.000 0.185 186 N C -0.275 175.341 175.510 0.177 0.000 1.109 186 N CA 0.442 53.569 53.050 0.127 0.000 0.903 186 N CB 0.064 38.613 38.487 0.103 0.000 0.969 186 N HN 0.213 nan 8.380 nan 0.000 0.450 187 W N 1.317 122.662 121.300 0.074 0.000 2.438 187 W HA 0.503 5.163 4.660 0.000 0.000 0.324 187 W C 1.111 177.687 176.519 0.095 0.000 1.119 187 W CA 0.333 57.745 57.345 0.111 0.000 1.221 187 W CB 0.580 30.182 29.460 0.236 0.000 1.253 187 W HN 0.254 nan 8.180 nan 0.000 0.555 188 G N 3.543 111.784 108.800 -0.932 0.000 2.581 188 G HA2 -0.343 3.618 3.960 0.001 0.000 0.291 188 G HA3 -0.343 3.618 3.960 0.001 0.000 0.291 188 G C -0.282 174.422 174.900 -0.326 0.000 1.277 188 G CA 0.238 44.820 45.100 -0.864 0.000 0.959 188 G HN 0.696 nan 8.290 nan 0.000 0.554 189 E N 1.127 121.273 120.200 -0.091 0.000 1.856 189 E HA 0.448 4.798 4.350 0.001 0.000 0.263 189 E C 0.519 177.208 176.600 0.147 0.000 1.137 189 E CA 0.546 56.947 56.400 0.001 0.000 1.007 189 E CB -0.108 29.618 29.700 0.043 0.000 1.117 189 E HN 0.772 nan 8.360 nan 0.000 0.438 190 S N 1.851 117.616 115.700 0.108 0.000 3.641 190 S HA -0.219 4.251 4.470 0.001 0.000 0.346 190 S C 1.059 175.814 174.600 0.257 0.000 1.074 190 S CA 0.574 58.877 58.200 0.173 0.000 1.026 190 S CB -1.387 61.918 63.200 0.175 0.000 0.908 190 S HN 1.031 nan 8.310 nan 0.000 0.479 191 G N -1.638 107.307 108.800 0.241 0.000 2.176 191 G HA2 -0.295 3.666 3.960 0.001 0.000 0.232 191 G HA3 -0.295 3.666 3.960 0.001 0.000 0.232 191 G C -0.208 174.745 174.900 0.089 0.000 0.986 191 G CA 0.243 45.457 45.100 0.191 0.000 0.643 191 G HN 0.687 nan 8.290 nan 0.000 0.522 192 Y N -0.587 119.853 120.300 0.233 0.000 2.528 192 Y HA 0.788 5.338 4.550 0.001 0.000 0.335 192 Y C 0.331 176.341 175.900 0.183 0.000 1.093 192 Y CA -0.981 57.242 58.100 0.206 0.000 1.134 192 Y CB 1.855 40.392 38.460 0.129 0.000 1.253 192 Y HN 0.266 nan 8.280 nan 0.000 0.478 193 I N 1.669 122.398 120.570 0.264 0.000 2.534 193 I HA 0.472 4.642 4.170 0.001 0.000 0.288 193 I C -1.174 174.910 176.117 -0.056 0.000 1.077 193 I CA -0.735 60.477 61.300 -0.146 0.000 1.051 193 I CB 1.063 38.755 38.000 -0.514 0.000 1.234 193 I HN 0.579 nan 8.210 nan 0.000 0.425 194 R N 6.420 126.875 120.500 -0.075 0.000 2.287 194 R HA 0.579 4.920 4.340 0.001 0.000 0.327 194 R C -0.293 176.064 176.300 0.096 0.000 1.109 194 R CA -0.419 55.698 56.100 0.029 0.000 1.013 194 R CB 1.096 31.248 30.300 -0.246 0.000 1.126 194 R HN 0.689 nan 8.270 nan 0.000 0.503 195 A N 2.675 125.640 122.820 0.242 0.000 2.354 195 A HA 0.107 4.428 4.320 0.001 0.000 0.269 195 A C 0.099 177.924 177.584 0.402 0.000 1.109 195 A CA -0.499 51.747 52.037 0.349 0.000 0.800 195 A CB 0.451 19.694 19.000 0.404 0.000 1.045 195 A HN 0.733 nan 8.150 nan 0.000 0.489 196 E N 0.776 121.163 120.200 0.312 0.000 2.452 196 E HA 0.146 4.496 4.350 0.001 0.000 0.261 196 E C 0.258 176.984 176.600 0.211 0.000 0.987 196 E CA 0.190 56.722 56.400 0.221 0.000 0.926 196 E CB 0.402 30.181 29.700 0.132 0.000 0.934 196 E HN 0.586 nan 8.360 nan 0.000 0.452 197 R N 3.051 123.550 120.500 -0.001 0.000 2.787 197 R HA 0.227 4.567 4.340 0.001 0.000 0.271 197 R C -0.650 175.579 176.300 -0.118 0.000 0.993 197 R CA -0.462 55.502 56.100 -0.227 0.000 0.993 197 R CB 0.846 30.575 30.300 -0.951 0.000 1.155 197 R HN 0.703 nan 8.270 nan 0.000 0.486 198 N N 1.486 120.156 118.700 -0.051 0.000 2.746 198 N HA -0.180 4.560 4.740 0.001 0.000 0.250 198 N C -0.330 175.190 175.510 0.017 0.000 1.055 198 N CA 1.370 54.405 53.050 -0.026 0.000 0.699 198 N CB -1.455 36.970 38.487 -0.103 0.000 0.919 198 N HN 0.585 nan 8.380 nan 0.000 0.548 199 I N -2.890 117.721 120.570 0.068 0.000 3.502 199 I HA 0.338 4.508 4.170 0.001 0.000 0.302 199 I C 1.648 177.798 176.117 0.055 0.000 1.170 199 I CA -0.746 60.592 61.300 0.062 0.000 0.953 199 I CB 0.657 38.709 38.000 0.087 0.000 1.475 199 I HN -0.184 nan 8.210 nan 0.000 0.657 200 E N 0.866 121.095 120.200 0.048 0.000 2.031 200 E HA -0.105 4.245 4.350 0.001 0.000 0.193 200 E C 0.524 177.156 176.600 0.054 0.000 0.994 200 E CA 1.061 57.487 56.400 0.043 0.000 0.800 200 E CB -0.222 29.499 29.700 0.035 0.000 0.752 200 E HN 0.553 nan 8.360 nan 0.000 0.447 201 N N 0.929 119.666 118.700 0.063 0.000 2.468 201 N HA -0.032 4.708 4.740 0.001 0.000 0.265 201 N C -1.994 173.566 175.510 0.084 0.000 1.199 201 N CA -0.994 52.099 53.050 0.071 0.000 0.928 201 N CB 0.994 39.526 38.487 0.073 0.000 1.059 201 N HN -0.146 nan 8.380 nan 0.000 0.467 202 P HA -0.061 nan 4.420 nan 0.000 0.223 202 P C 0.268 177.626 177.300 0.096 0.000 1.144 202 P CA 0.991 64.161 63.100 0.117 0.000 0.783 202 P CB 0.321 32.110 31.700 0.148 0.000 0.771 203 D N -0.836 119.606 120.400 0.070 0.000 2.363 203 D HA 0.088 4.728 4.640 0.001 0.000 0.220 203 D C 1.300 177.589 176.300 -0.018 0.000 0.994 203 D CA 0.972 54.944 54.000 -0.046 0.000 0.890 203 D CB -0.045 40.748 40.800 -0.011 0.000 0.906 203 D HN 0.117 nan 8.370 nan 0.000 0.530 204 G N 1.483 110.319 108.800 0.060 0.000 2.829 204 G HA2 -0.279 3.681 3.960 0.001 0.000 0.628 204 G HA3 -0.279 3.681 3.960 0.001 0.000 0.628 204 G C -0.301 174.681 174.900 0.136 0.000 1.412 204 G CA -0.660 44.513 45.100 0.121 0.000 0.864 204 G HN 0.173 nan 8.290 nan 0.000 0.544 205 K N -0.313 120.213 120.400 0.210 0.000 2.436 205 K HA 0.389 4.710 4.320 0.001 0.000 0.282 205 K C 1.158 177.887 176.600 0.216 0.000 1.044 205 K CA 0.841 57.270 56.287 0.236 0.000 1.028 205 K CB -0.743 31.957 32.500 0.332 0.000 0.919 205 K HN 1.680 nan 8.250 nan 0.000 0.474 206 c N 2.992 121.718 118.600 0.210 0.000 4.331 206 c HA -0.135 4.436 4.570 0.001 0.000 0.293 206 c C 1.145 175.289 174.090 0.089 0.000 1.436 206 c CA 0.630 57.062 56.329 0.172 0.000 1.993 206 c CB -2.598 40.047 42.510 0.226 0.000 1.266 206 c HN 1.181 nan 8.230 nan 0.000 0.795 207 G N -0.423 108.417 108.800 0.067 0.000 2.221 207 G HA2 -0.327 3.633 3.960 0.001 0.000 0.265 207 G HA3 -0.327 3.633 3.960 0.001 0.000 0.265 207 G C 0.513 175.399 174.900 -0.023 0.000 1.041 207 G CA 0.375 45.480 45.100 0.009 0.000 0.807 207 G HN 1.004 nan 8.290 nan 0.000 0.502 208 I N 0.399 120.956 120.570 -0.021 0.000 2.567 208 I HA -0.095 4.075 4.170 0.001 0.000 0.257 208 I C 2.577 178.604 176.117 -0.150 0.000 1.184 208 I CA 2.178 63.426 61.300 -0.088 0.000 1.451 208 I CB 0.135 38.040 38.000 -0.158 0.000 1.089 208 I HN 0.448 nan 8.210 nan 0.000 0.441 209 T N -3.149 111.312 114.554 -0.156 0.000 3.086 209 T HA 0.130 4.480 4.350 0.001 0.000 0.250 209 T C 1.706 176.231 174.700 -0.292 0.000 1.074 209 T CA -0.232 61.755 62.100 -0.188 0.000 0.988 209 T CB -0.126 68.656 68.868 -0.143 0.000 0.988 209 T HN 0.315 nan 8.240 nan 0.000 0.530 210 R N 0.218 120.515 120.500 -0.338 0.000 2.057 210 R HA 0.154 4.494 4.340 0.001 0.000 0.229 210 R C -0.074 175.784 176.300 -0.736 0.000 1.136 210 R CA 1.056 56.785 56.100 -0.619 0.000 0.952 210 R CB -0.102 29.865 30.300 -0.554 0.000 0.848 210 R HN 0.423 nan 8.270 nan 0.000 0.430 211 F N 0.170 120.150 119.950 0.049 0.000 2.523 211 F HA 0.427 4.954 4.527 0.001 0.000 0.322 211 F C -0.347 175.526 175.800 0.121 0.000 1.361 211 F CA -0.807 57.266 58.000 0.122 0.000 1.151 211 F CB 1.104 40.285 39.000 0.301 0.000 1.391 211 F HN -0.042 nan 8.300 nan 0.000 0.566 212 A N 1.206 124.131 122.820 0.174 0.000 2.301 212 A HA 0.849 5.170 4.320 0.001 0.000 0.312 212 A C 0.047 177.746 177.584 0.191 0.000 1.182 212 A CA -0.199 51.934 52.037 0.161 0.000 0.826 212 A CB 0.739 19.781 19.000 0.071 0.000 1.134 212 A HN 0.494 nan 8.150 nan 0.000 0.501 213 S N 0.578 116.417 115.700 0.233 0.000 2.625 213 S HA 0.867 5.337 4.470 0.001 0.000 0.271 213 S C -0.990 173.725 174.600 0.191 0.000 1.161 213 S CA -0.631 57.656 58.200 0.146 0.000 0.820 213 S CB 1.150 64.477 63.200 0.212 0.000 1.137 213 S HN 1.600 nan 8.310 nan 0.000 0.470 214 Y N -2.214 118.073 120.300 -0.021 0.000 2.571 214 Y HA 0.866 5.416 4.550 0.001 0.000 0.341 214 Y C -3.359 172.269 175.900 -0.453 0.000 1.076 214 Y CA -2.676 55.324 58.100 -0.167 0.000 1.029 214 Y CB 0.824 39.246 38.460 -0.064 0.000 1.308 214 Y HN 0.546 nan 8.280 nan 0.000 0.461 215 P HA 0.278 nan 4.420 nan 0.000 0.282 215 P C -0.954 176.315 177.300 -0.052 0.000 1.249 215 P CA -0.329 62.522 63.100 -0.415 0.000 0.806 215 P CB 2.335 33.857 31.700 -0.296 0.000 0.984 216 V N 3.562 123.449 119.914 -0.047 0.000 2.417 216 V HA 0.408 4.528 4.120 0.001 0.000 0.291 216 V C 0.290 176.384 176.094 0.001 0.000 1.024 216 V CA -0.311 62.000 62.300 0.018 0.000 0.861 216 V CB 1.315 33.141 31.823 0.004 0.000 0.985 216 V HN 0.541 nan 8.190 nan 0.000 0.436 217 K N 4.855 125.257 120.400 0.003 0.000 2.579 217 K HA 0.467 4.787 4.320 0.001 0.000 0.250 217 K C -0.361 176.237 176.600 -0.003 0.000 0.952 217 K CA -0.772 55.513 56.287 -0.003 0.000 0.857 217 K CB 1.131 33.626 32.500 -0.008 0.000 1.123 217 K HN 0.489 nan 8.250 nan 0.000 0.433 218 K N 0.000 120.399 120.400 -0.002 0.000 2.780 218 K HA 0.000 4.320 4.320 0.001 0.000 0.191 218 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 218 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543