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 2zez_1_D DATA FIRST_RESID 2 DATA SEQUENCE SNLIVNGTAE NGMDGWPDWG YPVSAVPEAA YGGTKGFKLS GGKQAGMGQK DATA SEQUENCE VALKPNTTYI LGAWGKFTAK PGTYCDVIVQ YHLKDANNTY VQNILRFTET DATA SEQUENCE DWTYKQVVFT TPDAFGSDPE FVLWKDDASN ADFYADNITL VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.034 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 N N 2.316 121.033 118.700 0.028 0.000 2.483 3 N HA 0.175 4.916 4.740 0.001 0.000 0.264 3 N C 0.789 176.300 175.510 0.003 0.000 1.197 3 N CA -0.203 52.861 53.050 0.024 0.000 0.927 3 N CB 0.701 39.200 38.487 0.019 0.000 1.065 3 N HN 0.517 nan 8.380 nan 0.000 0.461 4 L N 3.873 125.100 121.223 0.005 0.000 2.291 4 L HA 0.116 4.456 4.340 0.001 0.000 0.214 4 L C 0.555 177.364 176.870 -0.101 0.000 1.120 4 L CA 0.641 55.465 54.840 -0.027 0.000 0.799 4 L CB -0.182 41.871 42.059 -0.009 0.000 0.925 4 L HN 0.577 nan 8.230 nan 0.000 0.446 5 I N 0.140 120.629 120.570 -0.136 0.000 2.441 5 I HA 0.078 4.249 4.170 0.001 0.000 0.287 5 I C 0.136 176.139 176.117 -0.189 0.000 1.049 5 I CA -0.245 60.910 61.300 -0.241 0.000 1.381 5 I CB 0.827 38.655 38.000 -0.287 0.000 1.409 5 I HN -0.334 nan 8.210 nan 0.000 0.523 6 V N 7.059 126.790 119.914 -0.306 0.000 2.461 6 V HA 0.148 4.269 4.120 0.001 0.000 0.275 6 V C 0.846 176.831 176.094 -0.181 0.000 1.047 6 V CA -0.375 61.780 62.300 -0.242 0.000 0.955 6 V CB 0.575 32.220 31.823 -0.297 0.000 0.988 6 V HN 0.980 nan 8.190 nan 0.000 0.471 7 N N 4.016 122.733 118.700 0.027 0.000 2.714 7 N HA -0.167 4.574 4.740 0.001 0.000 0.253 7 N C 1.107 176.943 175.510 0.543 0.000 1.024 7 N CA 0.892 54.088 53.050 0.242 0.000 0.726 7 N CB -0.907 37.746 38.487 0.277 0.000 0.908 7 N HN 0.950 nan 8.380 nan 0.000 0.542 8 G N -1.132 107.893 108.800 0.374 0.000 2.848 8 G HA2 -0.076 3.885 3.960 0.001 0.000 0.208 8 G HA3 -0.076 3.885 3.960 0.001 0.000 0.208 8 G C 1.231 176.405 174.900 0.458 0.000 1.152 8 G CA 1.010 46.395 45.100 0.475 0.000 0.789 8 G HN 0.685 nan 8.290 nan 0.000 0.531 9 T N -3.773 110.956 114.554 0.291 0.000 3.040 9 T HA 0.484 4.834 4.350 0.001 0.000 0.250 9 T C 1.743 176.359 174.700 -0.140 0.000 1.058 9 T CA 0.949 63.107 62.100 0.096 0.000 0.988 9 T CB 0.255 69.157 68.868 0.057 0.000 0.993 9 T HN 1.203 nan 8.240 nan 0.000 0.519 10 A N 1.130 123.817 122.820 -0.221 0.000 3.153 10 A HA -0.223 4.097 4.320 0.001 0.000 0.265 10 A C 1.448 178.915 177.584 -0.195 0.000 1.212 10 A CA 1.296 53.004 52.037 -0.549 0.000 1.018 10 A CB -2.155 16.122 19.000 -1.206 0.000 1.130 10 A HN 0.496 nan 8.150 nan 0.000 0.873 11 E N 0.279 120.439 120.200 -0.067 0.000 2.274 11 E HA -0.053 4.298 4.350 0.001 0.000 0.194 11 E C 0.811 177.409 176.600 -0.004 0.000 0.996 11 E CA 0.858 57.233 56.400 -0.041 0.000 0.840 11 E CB -0.249 29.438 29.700 -0.021 0.000 0.772 11 E HN 0.819 nan 8.360 nan 0.000 0.491 12 N N 0.489 119.215 118.700 0.043 0.000 2.380 12 N HA 0.125 4.866 4.740 0.001 0.000 0.255 12 N C 0.840 176.403 175.510 0.088 0.000 1.158 12 N CA 0.610 53.697 53.050 0.061 0.000 0.878 12 N CB 1.241 39.773 38.487 0.075 0.000 1.138 12 N HN 0.116 nan 8.380 nan 0.000 0.509 13 G N 1.857 110.690 108.800 0.054 0.000 2.556 13 G HA2 -0.326 3.635 3.960 0.001 0.000 0.283 13 G HA3 -0.326 3.635 3.960 0.001 0.000 0.283 13 G C 0.630 175.655 174.900 0.209 0.000 1.177 13 G CA 0.134 45.277 45.100 0.071 0.000 0.978 13 G HN 0.235 nan 8.290 nan 0.000 0.554 14 M N 1.962 121.698 119.600 0.227 0.000 2.431 14 M HA 0.234 4.715 4.480 0.001 0.000 0.237 14 M C 0.213 176.747 176.300 0.391 0.000 1.130 14 M CA -0.269 55.234 55.300 0.339 0.000 1.002 14 M CB -0.918 31.811 32.600 0.214 0.000 1.524 14 M HN 0.387 nan 8.290 nan 0.000 0.482 15 D N 1.244 121.811 120.400 0.278 0.000 2.472 15 D HA 0.300 4.940 4.640 0.001 0.000 0.237 15 D C 1.520 177.900 176.300 0.132 0.000 1.141 15 D CA 1.452 55.558 54.000 0.176 0.000 0.875 15 D CB 0.471 41.337 40.800 0.110 0.000 1.192 15 D HN 0.514 nan 8.370 nan 0.000 0.450 16 G N 1.050 109.843 108.800 -0.012 0.000 2.205 16 G HA2 -0.277 3.684 3.960 0.001 0.000 0.261 16 G HA3 -0.277 3.684 3.960 0.001 0.000 0.261 16 G C -0.240 174.404 174.900 -0.426 0.000 0.980 16 G CA -0.150 44.809 45.100 -0.234 0.000 0.632 16 G HN 0.459 nan 8.290 nan 0.000 0.533 17 W N 1.748 123.035 121.300 -0.021 0.000 2.318 17 W HA 0.600 5.261 4.660 0.002 0.000 0.315 17 W C -2.016 174.443 176.519 -0.101 0.000 1.033 17 W CA -2.323 54.967 57.345 -0.092 0.000 1.275 17 W CB 1.094 30.489 29.460 -0.108 0.000 1.250 17 W HN -0.036 nan 8.180 nan 0.000 0.421 18 P HA -0.095 nan 4.420 nan 0.000 0.266 18 P C -0.216 177.092 177.300 0.013 0.000 1.195 18 P CA 0.169 63.293 63.100 0.040 0.000 0.768 18 P CB 0.758 32.496 31.700 0.064 0.000 0.838 19 D N 2.061 122.528 120.400 0.113 0.000 2.393 19 D HA 0.043 4.684 4.640 0.001 0.000 0.232 19 D C -0.009 176.457 176.300 0.275 0.000 1.192 19 D CA -0.228 53.856 54.000 0.141 0.000 0.882 19 D CB 0.048 40.920 40.800 0.121 0.000 1.038 19 D HN 0.265 nan 8.370 nan 0.000 0.499 20 W N 2.632 124.004 121.300 0.119 0.000 3.180 20 W HA 0.227 4.888 4.660 0.001 0.000 0.254 20 W C 1.737 178.172 176.519 -0.139 0.000 1.318 20 W CA 0.290 57.671 57.345 0.059 0.000 1.608 20 W CB -0.470 29.134 29.460 0.241 0.000 1.124 20 W HN 0.694 nan 8.180 nan 0.000 0.694 21 G N -1.104 107.770 108.800 0.123 0.000 2.157 21 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 21 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 21 G C -0.097 174.762 174.900 -0.069 0.000 0.979 21 G CA -0.148 44.941 45.100 -0.019 0.000 0.650 21 G HN 0.170 nan 8.290 nan 0.000 0.529 22 Y N 0.698 121.114 120.300 0.193 0.000 2.326 22 Y HA 0.489 5.040 4.550 0.001 0.000 0.324 22 Y C -1.392 174.558 175.900 0.084 0.000 1.291 22 Y CA -1.754 56.434 58.100 0.146 0.000 1.348 22 Y CB 0.601 39.176 38.460 0.191 0.000 1.294 22 Y HN -0.025 nan 8.280 nan 0.000 0.525 23 P HA 0.083 nan 4.420 nan 0.000 0.241 23 P C -1.113 176.250 177.300 0.105 0.000 1.760 23 P CA 0.323 63.503 63.100 0.135 0.000 1.081 23 P CB -0.377 31.384 31.700 0.102 0.000 1.975 24 V N 2.112 122.089 119.914 0.104 0.000 2.409 24 V HA 0.412 4.533 4.120 0.001 0.000 0.291 24 V C 0.477 176.616 176.094 0.076 0.000 1.020 24 V CA -0.379 61.960 62.300 0.064 0.000 0.848 24 V CB 1.717 33.540 31.823 -0.000 0.000 0.990 24 V HN 0.471 nan 8.190 nan 0.000 0.430 25 S N 3.347 119.101 115.700 0.090 0.000 2.600 25 S HA 0.925 5.396 4.470 0.001 0.000 0.300 25 S C -0.406 174.251 174.600 0.095 0.000 1.087 25 S CA -0.574 57.676 58.200 0.084 0.000 0.965 25 S CB 2.283 65.518 63.200 0.057 0.000 1.089 25 S HN 1.223 nan 8.310 nan 0.000 0.496 26 A N 1.303 124.153 122.820 0.050 0.000 2.277 26 A HA 0.728 5.049 4.320 0.001 0.000 0.318 26 A C -0.177 177.354 177.584 -0.088 0.000 1.339 26 A CA -0.675 51.326 52.037 -0.059 0.000 0.875 26 A CB -0.186 18.776 19.000 -0.063 0.000 1.158 26 A HN 1.841 nan 8.150 nan 0.000 0.514 27 V N 0.553 120.390 119.914 -0.127 0.000 3.049 27 V HA 0.637 4.758 4.120 0.001 0.000 0.309 27 V C -2.737 173.264 176.094 -0.155 0.000 1.148 27 V CA -2.007 60.227 62.300 -0.109 0.000 0.990 27 V CB 1.719 33.500 31.823 -0.071 0.000 1.039 27 V HN 0.385 nan 8.190 nan 0.000 0.430 28 P HA -0.154 nan 4.420 nan 0.000 0.216 28 P C 1.509 178.704 177.300 -0.174 0.000 1.150 28 P CA 2.007 65.026 63.100 -0.135 0.000 0.837 28 P CB 0.166 31.810 31.700 -0.094 0.000 0.786 29 E N 0.071 120.157 120.200 -0.189 0.000 2.204 29 E HA -0.153 4.198 4.350 0.001 0.000 0.195 29 E C 1.536 177.774 176.600 -0.604 0.000 0.990 29 E CA 1.337 57.586 56.400 -0.252 0.000 0.821 29 E CB -0.752 28.863 29.700 -0.142 0.000 0.750 29 E HN 0.140 nan 8.360 nan 0.000 0.477 30 A N 0.860 123.263 122.820 -0.694 0.000 2.275 30 A HA 0.512 4.833 4.320 0.001 0.000 0.212 30 A C 1.103 178.520 177.584 -0.279 0.000 1.201 30 A CA 0.219 51.640 52.037 -1.028 0.000 0.843 30 A CB -0.014 18.625 19.000 -0.601 0.000 0.873 30 A HN 0.362 nan 8.150 nan 0.000 0.492 31 A N -1.024 121.677 122.820 -0.198 0.000 2.440 31 A HA 0.417 4.738 4.320 0.001 0.000 0.251 31 A C 0.535 178.043 177.584 -0.126 0.000 1.089 31 A CA -0.064 51.892 52.037 -0.135 0.000 0.779 31 A CB -0.044 18.852 19.000 -0.174 0.000 1.022 31 A HN 0.620 nan 8.150 nan 0.000 0.492 32 Y N 2.731 122.724 120.300 -0.510 0.000 2.266 32 Y HA 0.405 4.956 4.550 0.001 0.000 0.294 32 Y C 1.153 176.674 175.900 -0.632 0.000 1.127 32 Y CA 1.142 58.625 58.100 -1.028 0.000 1.140 32 Y CB -0.018 37.567 38.460 -1.458 0.000 1.071 32 Y HN 0.712 nan 8.280 nan 0.000 0.525 33 G N -0.894 107.751 108.800 -0.258 0.000 2.658 33 G HA2 0.488 4.449 3.960 0.001 0.000 0.292 33 G HA3 0.488 4.449 3.960 0.001 0.000 0.292 33 G C -0.213 174.597 174.900 -0.149 0.000 1.320 33 G CA -0.304 44.667 45.100 -0.216 0.000 0.933 33 G HN 0.860 nan 8.290 nan 0.000 0.476 34 G N -0.485 108.237 108.800 -0.130 0.000 2.512 34 G HA2 0.017 3.978 3.960 0.001 0.000 0.254 34 G HA3 0.017 3.978 3.960 0.001 0.000 0.254 34 G C 1.146 175.978 174.900 -0.113 0.000 1.199 34 G CA 1.259 46.298 45.100 -0.101 0.000 0.941 34 G HN 2.022 nan 8.290 nan 0.000 0.569 35 T N -2.417 112.073 114.554 -0.106 0.000 2.985 35 T HA 0.568 4.919 4.350 0.001 0.000 0.254 35 T C 0.671 175.296 174.700 -0.125 0.000 1.021 35 T CA 1.402 63.440 62.100 -0.104 0.000 0.957 35 T CB 0.511 69.331 68.868 -0.080 0.000 1.047 35 T HN 0.701 nan 8.240 nan 0.000 0.511 36 K N -0.396 119.911 120.400 -0.155 0.000 2.536 36 K HA 0.667 4.987 4.320 0.001 0.000 0.269 36 K C -0.844 175.598 176.600 -0.264 0.000 0.965 36 K CA -0.999 55.168 56.287 -0.200 0.000 0.860 36 K CB 2.417 34.797 32.500 -0.199 0.000 1.423 36 K HN 0.210 nan 8.250 nan 0.000 0.438 37 G N 0.405 109.023 108.800 -0.303 0.000 2.798 37 G HA2 0.654 4.615 3.960 0.001 0.000 0.286 37 G HA3 0.654 4.615 3.960 0.001 0.000 0.286 37 G C -1.568 173.073 174.900 -0.431 0.000 1.389 37 G CA -0.687 44.203 45.100 -0.351 0.000 0.894 37 G HN 0.267 nan 8.290 nan 0.000 0.488 38 F N 0.702 120.635 119.950 -0.029 0.000 2.420 38 F HA 0.468 4.995 4.527 0.001 0.000 0.352 38 F C 0.812 176.617 175.800 0.008 0.000 1.108 38 F CA -0.457 57.509 58.000 -0.058 0.000 1.162 38 F CB 1.756 40.680 39.000 -0.126 0.000 1.118 38 F HN 0.105 nan 8.300 nan 0.000 0.510 39 K N 4.482 124.993 120.400 0.185 0.000 2.293 39 K HA 0.531 4.852 4.320 0.001 0.000 0.267 39 K C -1.596 175.095 176.600 0.150 0.000 1.010 39 K CA -0.734 55.677 56.287 0.207 0.000 0.875 39 K CB 0.696 33.291 32.500 0.159 0.000 1.106 39 K HN 0.508 nan 8.250 nan 0.000 0.450 40 L N 3.304 124.608 121.223 0.135 0.000 2.262 40 L HA 0.265 4.605 4.340 0.001 0.000 0.288 40 L C 0.002 176.898 176.870 0.042 0.000 1.035 40 L CA -0.102 54.770 54.840 0.053 0.000 0.820 40 L CB 1.472 43.522 42.059 -0.015 0.000 1.204 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 S N 1.409 117.133 115.700 0.040 0.000 2.562 41 S HA 0.415 4.886 4.470 0.001 0.000 0.281 41 S C 0.809 175.421 174.600 0.020 0.000 1.333 41 S CA -0.277 57.947 58.200 0.040 0.000 1.052 41 S CB 0.839 64.067 63.200 0.046 0.000 0.884 41 S HN 0.807 nan 8.310 nan 0.000 0.506 42 G N 0.481 109.297 108.800 0.028 0.000 2.684 42 G HA2 0.435 4.396 3.960 0.001 0.000 0.255 42 G HA3 0.435 4.396 3.960 0.001 0.000 0.255 42 G C 1.150 176.054 174.900 0.007 0.000 1.219 42 G CA -0.099 45.014 45.100 0.021 0.000 0.901 42 G HN 1.442 nan 8.290 nan 0.000 0.548 43 G N -1.007 107.790 108.800 -0.006 0.000 2.320 43 G HA2 -0.219 3.742 3.960 0.001 0.000 0.242 43 G HA3 -0.219 3.742 3.960 0.001 0.000 0.242 43 G C 0.472 175.368 174.900 -0.008 0.000 1.033 43 G CA 1.002 46.099 45.100 -0.005 0.000 0.620 43 G HN 0.823 nan 8.290 nan 0.000 0.517 44 K N 0.229 120.620 120.400 -0.016 0.000 2.482 44 K HA 0.488 4.809 4.320 0.001 0.000 0.257 44 K C -0.197 176.349 176.600 -0.091 0.000 0.969 44 K CA -0.795 55.484 56.287 -0.012 0.000 0.842 44 K CB 1.307 33.833 32.500 0.043 0.000 1.359 44 K HN 0.372 nan 8.250 nan 0.000 0.441 45 Q N 0.296 120.025 119.800 -0.119 0.000 2.373 45 Q HA 0.523 4.863 4.340 0.001 0.000 0.255 45 Q C -0.584 175.141 176.000 -0.458 0.000 0.980 45 Q CA -0.202 55.369 55.803 -0.386 0.000 0.882 45 Q CB 1.142 29.677 28.738 -0.338 0.000 1.249 45 Q HN 0.654 nan 8.270 nan 0.000 0.438 46 A N 0.694 123.003 122.820 -0.850 0.000 2.574 46 A HA 0.853 5.173 4.320 0.001 0.000 0.297 46 A C -0.886 176.221 177.584 -0.795 0.000 1.062 46 A CA -0.072 51.543 52.037 -0.704 0.000 0.686 46 A CB 2.093 20.954 19.000 -0.232 0.000 1.285 46 A HN 0.725 nan 8.150 nan 0.000 0.403 47 G N 0.027 108.546 108.800 -0.467 0.000 2.692 47 G HA2 0.805 4.766 3.960 0.001 0.000 0.291 47 G HA3 0.805 4.766 3.960 0.001 0.000 0.291 47 G C -0.867 174.128 174.900 0.158 0.000 1.423 47 G CA -0.046 45.094 45.100 0.067 0.000 0.843 47 G HN 1.787 nan 8.290 nan 0.000 0.486 48 M N -0.398 119.136 119.600 -0.111 0.000 2.644 48 M HA 0.891 5.371 4.480 0.001 0.000 0.273 48 M C -0.488 175.476 176.300 -0.560 0.000 1.253 48 M CA -0.777 54.145 55.300 -0.630 0.000 0.852 48 M CB 2.192 34.472 32.600 -0.533 0.000 1.708 48 M HN 1.537 nan 8.290 nan 0.000 0.471 49 G N 0.848 109.274 108.800 -0.623 0.000 2.576 49 G HA2 0.645 4.606 3.960 0.001 0.000 0.290 49 G HA3 0.645 4.606 3.960 0.001 0.000 0.290 49 G C -2.562 172.463 174.900 0.208 0.000 1.442 49 G CA -0.789 44.367 45.100 0.094 0.000 0.792 49 G HN 1.003 nan 8.290 nan 0.000 0.491 50 Q N 0.282 120.268 119.800 0.310 0.000 2.377 50 Q HA 0.523 4.864 4.340 0.001 0.000 0.279 50 Q C -1.055 175.029 176.000 0.140 0.000 1.049 50 Q CA -1.270 54.588 55.803 0.091 0.000 0.825 50 Q CB 2.442 31.039 28.738 -0.235 0.000 1.401 50 Q HN 0.258 nan 8.270 nan 0.000 0.404 51 K N 1.350 121.802 120.400 0.087 0.000 2.382 51 K HA 0.273 4.593 4.320 0.001 0.000 0.275 51 K C -0.043 176.560 176.600 0.004 0.000 1.009 51 K CA -0.068 56.252 56.287 0.056 0.000 0.970 51 K CB 1.090 33.612 32.500 0.037 0.000 0.934 51 K HN 0.604 nan 8.250 nan 0.000 0.479 52 V N -1.556 118.349 119.914 -0.015 0.000 2.588 52 V HA 0.584 4.705 4.120 0.001 0.000 0.304 52 V C -0.079 175.953 176.094 -0.104 0.000 1.042 52 V CA -1.149 61.117 62.300 -0.055 0.000 0.877 52 V CB 1.714 33.514 31.823 -0.038 0.000 0.996 52 V HN 0.670 nan 8.190 nan 0.000 0.425 53 A N 6.196 128.967 122.820 -0.080 0.000 3.056 53 A HA 0.608 4.928 4.320 0.001 0.000 0.274 53 A C 0.159 177.712 177.584 -0.052 0.000 1.661 53 A CA -0.325 51.673 52.037 -0.066 0.000 1.363 53 A CB -0.986 18.002 19.000 -0.020 0.000 1.139 53 A HN 0.896 nan 8.150 nan 0.000 0.598 54 L N 1.316 122.446 121.223 -0.155 0.000 2.380 54 L HA 0.221 4.561 4.340 0.001 0.000 0.273 54 L C 0.417 177.402 176.870 0.192 0.000 1.138 54 L CA -0.133 54.665 54.840 -0.070 0.000 0.832 54 L CB 0.776 42.686 42.059 -0.248 0.000 1.124 54 L HN 0.490 nan 8.230 nan 0.000 0.454 55 K N 3.518 124.125 120.400 0.344 0.000 2.144 55 K HA 0.383 4.704 4.320 0.001 0.000 0.270 55 K C -2.373 174.420 176.600 0.321 0.000 1.005 55 K CA -1.644 54.821 56.287 0.297 0.000 0.932 55 K CB 0.639 33.254 32.500 0.192 0.000 1.021 55 K HN 0.260 nan 8.250 nan 0.000 0.462 56 P HA 0.016 nan 4.420 nan 0.000 0.274 56 P C -0.540 176.750 177.300 -0.016 0.000 1.237 56 P CA -0.187 62.880 63.100 -0.055 0.000 0.793 56 P CB 0.384 32.005 31.700 -0.133 0.000 0.977 57 N N -0.479 118.186 118.700 -0.059 0.000 2.727 57 N HA -0.142 4.598 4.740 0.001 0.000 0.249 57 N C -1.242 174.262 175.510 -0.011 0.000 1.048 57 N CA 1.013 54.046 53.050 -0.029 0.000 0.714 57 N CB -1.472 36.993 38.487 -0.035 0.000 0.959 57 N HN 0.387 nan 8.380 nan 0.000 0.544 58 T N 0.131 114.698 114.554 0.021 0.000 2.912 58 T HA 0.418 4.768 4.350 0.001 0.000 0.299 58 T C -0.242 174.401 174.700 -0.095 0.000 1.052 58 T CA -0.471 61.596 62.100 -0.054 0.000 0.996 58 T CB 1.730 70.573 68.868 -0.041 0.000 1.070 58 T HN 0.043 nan 8.240 nan 0.000 0.465 59 T N 3.080 117.477 114.554 -0.262 0.000 2.799 59 T HA 0.565 4.916 4.350 0.001 0.000 0.286 59 T C -0.998 173.358 174.700 -0.573 0.000 0.973 59 T CA -0.254 61.674 62.100 -0.286 0.000 1.035 59 T CB 0.168 68.926 68.868 -0.183 0.000 0.932 59 T HN 0.402 nan 8.240 nan 0.000 0.469 60 Y N 1.254 121.248 120.300 -0.510 0.000 2.562 60 Y HA 0.658 5.209 4.550 0.001 0.000 0.343 60 Y C 0.087 175.685 175.900 -0.503 0.000 1.025 60 Y CA -1.399 56.373 58.100 -0.547 0.000 1.082 60 Y CB 1.420 39.461 38.460 -0.699 0.000 1.264 60 Y HN 0.454 nan 8.280 nan 0.000 0.478 61 I N 3.190 123.730 120.570 -0.051 0.000 2.406 61 I HA 0.343 4.513 4.170 0.001 0.000 0.290 61 I C -1.307 174.905 176.117 0.158 0.000 0.999 61 I CA -0.788 60.535 61.300 0.038 0.000 1.124 61 I CB 1.640 39.669 38.000 0.049 0.000 1.289 61 I HN 0.269 nan 8.210 nan 0.000 0.441 62 L N 5.979 127.352 121.223 0.250 0.000 2.307 62 L HA 0.944 5.285 4.340 0.001 0.000 0.284 62 L C -0.133 176.818 176.870 0.136 0.000 1.023 62 L CA 0.230 55.230 54.840 0.266 0.000 0.810 62 L CB 1.555 43.857 42.059 0.404 0.000 1.231 62 L HN 0.696 nan 8.230 nan 0.000 0.423 63 G N 3.283 112.135 108.800 0.087 0.000 2.706 63 G HA2 0.857 4.818 3.960 0.001 0.000 0.297 63 G HA3 0.857 4.818 3.960 0.001 0.000 0.297 63 G C -2.014 172.822 174.900 -0.107 0.000 1.403 63 G CA -0.114 44.911 45.100 -0.124 0.000 0.954 63 G HN 1.015 nan 8.290 nan 0.000 0.500 64 A N 0.317 122.908 122.820 -0.381 0.000 2.604 64 A HA 0.733 5.054 4.320 0.001 0.000 0.295 64 A C -2.071 175.426 177.584 -0.145 0.000 1.067 64 A CA -0.784 51.218 52.037 -0.057 0.000 0.683 64 A CB 0.933 20.021 19.000 0.146 0.000 1.281 64 A HN 0.702 nan 8.150 nan 0.000 0.407 65 W N 0.911 122.296 121.300 0.141 0.000 2.390 65 W HA 0.572 5.233 4.660 0.001 0.000 0.312 65 W C 0.633 177.290 176.519 0.230 0.000 1.123 65 W CA 0.616 58.080 57.345 0.198 0.000 1.202 65 W CB 2.268 31.594 29.460 -0.224 0.000 1.251 65 W HN 1.084 nan 8.180 nan 0.000 0.511 66 G N 2.559 111.652 108.800 0.488 0.000 2.690 66 G HA2 0.797 4.758 3.960 0.001 0.000 0.293 66 G HA3 0.797 4.758 3.960 0.001 0.000 0.293 66 G C -1.679 173.114 174.900 -0.178 0.000 1.399 66 G CA -1.156 43.844 45.100 -0.167 0.000 0.890 66 G HN 0.386 nan 8.290 nan 0.000 0.485 67 K N -0.220 119.587 120.400 -0.988 0.000 2.589 67 K HA 0.511 4.832 4.320 0.001 0.000 0.265 67 K C -1.837 174.185 176.600 -0.964 0.000 0.935 67 K CA -0.932 54.943 56.287 -0.686 0.000 0.850 67 K CB 1.142 33.150 32.500 -0.821 0.000 1.372 67 K HN 0.253 nan 8.250 nan 0.000 0.420 68 F N 1.464 121.240 119.950 -0.290 0.000 2.371 68 F HA 0.189 4.716 4.527 0.001 0.000 0.329 68 F C 2.042 177.607 175.800 -0.391 0.000 1.107 68 F CA 0.243 58.103 58.000 -0.234 0.000 1.137 68 F CB 1.890 40.890 39.000 0.001 0.000 1.214 68 F HN 0.846 nan 8.300 nan 0.000 0.536 69 T N -0.524 113.885 114.554 -0.241 0.000 2.904 69 T HA 0.367 4.718 4.350 0.001 0.000 0.267 69 T C 0.489 175.131 174.700 -0.097 0.000 1.059 69 T CA 0.709 62.645 62.100 -0.272 0.000 1.137 69 T CB -0.113 68.585 68.868 -0.283 0.000 0.879 69 T HN 0.628 nan 8.240 nan 0.000 0.467 70 A N 0.064 122.873 122.820 -0.019 0.000 2.602 70 A HA 0.629 4.950 4.320 0.001 0.000 0.290 70 A C -0.789 176.772 177.584 -0.038 0.000 1.114 70 A CA -1.079 50.945 52.037 -0.023 0.000 0.683 70 A CB 1.058 20.038 19.000 -0.033 0.000 1.281 70 A HN 0.233 nan 8.150 nan 0.000 0.416 71 K N 1.432 121.792 120.400 -0.066 0.000 2.453 71 K HA 0.203 4.524 4.320 0.001 0.000 0.280 71 K C -2.017 174.447 176.600 -0.228 0.000 1.045 71 K CA -0.709 55.502 56.287 -0.127 0.000 1.059 71 K CB 0.198 32.648 32.500 -0.084 0.000 0.901 71 K HN 0.515 nan 8.250 nan 0.000 0.475 72 P HA 0.119 nan 4.420 nan 0.000 0.279 72 P C 0.361 177.465 177.300 -0.327 0.000 1.276 72 P CA -0.439 62.335 63.100 -0.544 0.000 0.801 72 P CB 0.875 31.815 31.700 -1.267 0.000 1.127 73 G N -0.379 108.259 108.800 -0.269 0.000 2.404 73 G HA2 -0.070 3.890 3.960 0.001 0.000 0.214 73 G HA3 -0.070 3.890 3.960 0.001 0.000 0.214 73 G C 0.961 175.758 174.900 -0.173 0.000 1.189 73 G CA 1.670 46.662 45.100 -0.181 0.000 0.789 73 G HN 0.691 nan 8.290 nan 0.000 0.533 74 T N -2.044 112.368 114.554 -0.237 0.000 2.090 74 T HA 0.532 4.883 4.350 0.001 0.000 0.179 74 T C 0.138 174.764 174.700 -0.124 0.000 0.687 74 T CA 0.360 62.347 62.100 -0.188 0.000 1.523 74 T CB 0.345 68.951 68.868 -0.437 0.000 3.135 74 T HN 0.629 nan 8.240 nan 0.000 0.403 75 Y N -1.321 118.936 120.300 -0.072 0.000 2.725 75 Y HA 0.773 5.324 4.550 0.001 0.000 0.333 75 Y C -1.196 174.777 175.900 0.123 0.000 1.242 75 Y CA -2.297 55.836 58.100 0.054 0.000 1.059 75 Y CB 1.073 39.561 38.460 0.046 0.000 1.306 75 Y HN 0.762 nan 8.280 nan 0.000 0.454 76 C N 2.152 121.674 119.300 0.370 0.000 2.396 76 C HA 0.630 5.090 4.460 0.001 0.000 0.321 76 C C -1.290 173.778 174.990 0.130 0.000 1.233 76 C CA -0.280 58.696 59.018 -0.071 0.000 1.440 76 C CB 0.109 27.233 27.740 -1.026 0.000 2.110 76 C HN 0.784 nan 8.230 nan 0.000 0.473 77 D N 3.315 123.811 120.400 0.158 0.000 2.163 77 D HA 0.521 5.162 4.640 0.001 0.000 0.248 77 D C -0.664 175.683 176.300 0.079 0.000 1.035 77 D CA 0.013 54.108 54.000 0.159 0.000 0.872 77 D CB 2.157 43.055 40.800 0.165 0.000 1.183 77 D HN 0.380 nan 8.370 nan 0.000 0.445 78 V N 3.557 123.554 119.914 0.138 0.000 2.378 78 V HA 0.487 4.608 4.120 0.001 0.000 0.288 78 V C 0.077 176.191 176.094 0.035 0.000 1.016 78 V CA -0.577 61.777 62.300 0.091 0.000 0.840 78 V CB 1.069 33.071 31.823 0.298 0.000 0.994 78 V HN 0.362 nan 8.190 nan 0.000 0.431 79 I N 4.683 125.179 120.570 -0.123 0.000 2.647 79 I HA 0.558 4.729 4.170 0.001 0.000 0.295 79 I C -0.852 175.196 176.117 -0.115 0.000 1.078 79 I CA -0.999 60.222 61.300 -0.131 0.000 1.048 79 I CB 2.569 40.475 38.000 -0.156 0.000 1.239 79 I HN 0.225 nan 8.210 nan 0.000 0.421 80 V N 5.595 125.434 119.914 -0.124 0.000 2.378 80 V HA 0.407 4.528 4.120 0.001 0.000 0.288 80 V C -0.322 175.576 176.094 -0.326 0.000 1.016 80 V CA -0.465 61.766 62.300 -0.115 0.000 0.840 80 V CB 1.437 33.240 31.823 -0.033 0.000 0.994 80 V HN 0.817 nan 8.190 nan 0.000 0.431 81 Q N 5.125 124.764 119.800 -0.269 0.000 2.433 81 Q HA 0.853 5.193 4.340 0.001 0.000 0.279 81 Q C -1.702 174.100 176.000 -0.330 0.000 1.105 81 Q CA -0.914 54.546 55.803 -0.572 0.000 0.815 81 Q CB 3.150 31.529 28.738 -0.599 0.000 1.403 81 Q HN 0.735 nan 8.270 nan 0.000 0.435 82 Y N -2.955 117.098 120.300 -0.412 0.000 2.638 82 Y HA 0.396 4.947 4.550 0.001 0.000 0.334 82 Y C -1.198 174.677 175.900 -0.043 0.000 1.182 82 Y CA -1.250 56.804 58.100 -0.078 0.000 1.102 82 Y CB 0.721 39.252 38.460 0.118 0.000 1.343 82 Y HN 0.641 nan 8.280 nan 0.000 0.463 83 H N 2.701 122.057 119.070 0.476 0.000 2.562 83 H HA 0.427 4.983 4.556 0.001 0.000 0.352 83 H C -0.262 175.283 175.328 0.362 0.000 1.125 83 H CA -0.259 56.036 56.048 0.411 0.000 1.379 83 H CB 1.599 31.547 29.762 0.310 0.000 1.464 83 H HN 0.584 nan 8.280 nan 0.000 0.563 84 L N 2.082 123.528 121.223 0.372 0.000 2.395 84 L HA 0.168 4.509 4.340 0.001 0.000 0.269 84 L C 1.034 178.021 176.870 0.195 0.000 1.133 84 L CA -0.264 54.724 54.840 0.246 0.000 0.812 84 L CB 0.653 42.809 42.059 0.163 0.000 1.125 84 L HN 0.360 nan 8.230 nan 0.000 0.452 85 K N 4.015 124.491 120.400 0.126 0.000 2.150 85 K HA 0.116 4.437 4.320 0.001 0.000 0.261 85 K C -0.955 175.680 176.600 0.059 0.000 1.127 85 K CA -0.031 56.309 56.287 0.088 0.000 0.989 85 K CB -0.116 32.420 32.500 0.060 0.000 1.475 85 K HN 0.678 nan 8.250 nan 0.000 0.391 86 D N 0.451 120.887 120.400 0.061 0.000 2.779 86 D HA 0.078 4.718 4.640 0.001 0.000 0.331 86 D C 0.508 176.829 176.300 0.035 0.000 1.331 86 D CA -0.565 53.460 54.000 0.042 0.000 0.866 86 D CB 0.515 41.340 40.800 0.042 0.000 1.409 86 D HN 0.137 nan 8.370 nan 0.000 0.486 87 A N 0.793 123.629 122.820 0.026 0.000 1.870 87 A HA -0.307 4.014 4.320 0.001 0.000 0.219 87 A C 1.811 179.408 177.584 0.022 0.000 1.224 87 A CA 2.792 54.840 52.037 0.018 0.000 0.650 87 A CB -1.361 17.648 19.000 0.015 0.000 0.836 87 A HN 0.658 nan 8.150 nan 0.000 0.454 88 N N -0.136 118.583 118.700 0.032 0.000 2.453 88 N HA -0.123 4.617 4.740 0.001 0.000 0.183 88 N C -0.022 175.525 175.510 0.062 0.000 1.041 88 N CA 0.849 53.922 53.050 0.039 0.000 0.900 88 N CB -0.803 37.708 38.487 0.040 0.000 0.961 88 N HN 0.558 nan 8.380 nan 0.000 0.443 89 N N -0.559 118.188 118.700 0.078 0.000 2.688 89 N HA -0.177 4.564 4.740 0.001 0.000 0.258 89 N C -1.185 174.473 175.510 0.246 0.000 1.016 89 N CA 0.767 53.900 53.050 0.138 0.000 0.747 89 N CB -1.033 37.483 38.487 0.048 0.000 0.895 89 N HN 0.146 nan 8.380 nan 0.000 0.543 90 T N 1.176 115.841 114.554 0.186 0.000 2.902 90 T HA -0.082 4.269 4.350 0.001 0.000 0.301 90 T C -0.041 174.787 174.700 0.214 0.000 1.012 90 T CA 0.271 62.468 62.100 0.163 0.000 1.151 90 T CB 0.345 69.269 68.868 0.093 0.000 0.946 90 T HN 0.179 nan 8.240 nan 0.000 0.542 91 Y N 3.883 124.156 120.300 -0.045 0.000 2.367 91 Y HA 0.440 4.990 4.550 0.001 0.000 0.342 91 Y C -0.492 175.258 175.900 -0.250 0.000 0.979 91 Y CA -1.307 56.648 58.100 -0.242 0.000 1.161 91 Y CB 0.587 38.846 38.460 -0.336 0.000 1.155 91 Y HN 0.370 nan 8.280 nan 0.000 0.503 92 V N 6.996 126.514 119.914 -0.659 0.000 2.383 92 V HA 0.333 4.453 4.120 0.001 0.000 0.275 92 V C -0.590 174.893 176.094 -1.017 0.000 1.036 92 V CA -0.613 61.251 62.300 -0.726 0.000 0.889 92 V CB 1.170 32.574 31.823 -0.698 0.000 0.985 92 V HN 0.643 nan 8.190 nan 0.000 0.459 93 Q N 3.972 123.357 119.800 -0.692 0.000 2.341 93 Q HA 0.411 4.752 4.340 0.001 0.000 0.268 93 Q C -0.788 174.942 176.000 -0.450 0.000 1.013 93 Q CA -0.491 54.958 55.803 -0.591 0.000 0.798 93 Q CB 1.648 30.135 28.738 -0.418 0.000 1.253 93 Q HN 0.649 nan 8.270 nan 0.000 0.457 94 N N 4.279 122.675 118.700 -0.507 0.000 2.469 94 N HA 0.299 5.040 4.740 0.001 0.000 0.239 94 N C -0.726 174.635 175.510 -0.248 0.000 1.053 94 N CA 0.162 52.963 53.050 -0.416 0.000 0.937 94 N CB 0.955 38.972 38.487 -0.783 0.000 1.163 94 N HN 0.476 nan 8.380 nan 0.000 0.509 95 I N 2.685 123.153 120.570 -0.170 0.000 2.404 95 I HA 0.353 4.524 4.170 0.001 0.000 0.293 95 I C -0.118 175.947 176.117 -0.087 0.000 0.992 95 I CA -0.774 60.454 61.300 -0.120 0.000 1.149 95 I CB 1.658 39.572 38.000 -0.143 0.000 1.315 95 I HN 0.124 nan 8.210 nan 0.000 0.446 96 L N 6.409 127.608 121.223 -0.039 0.000 2.287 96 L HA 0.567 4.908 4.340 0.001 0.000 0.287 96 L C -0.133 176.686 176.870 -0.084 0.000 1.022 96 L CA -0.565 54.217 54.840 -0.097 0.000 0.814 96 L CB 1.469 43.528 42.059 -0.000 0.000 1.217 96 L HN 0.551 nan 8.230 nan 0.000 0.420 97 R N 3.151 123.516 120.500 -0.226 0.000 2.310 97 R HA 0.532 4.873 4.340 0.001 0.000 0.324 97 R C -1.431 174.777 176.300 -0.153 0.000 0.955 97 R CA -0.408 55.619 56.100 -0.122 0.000 0.830 97 R CB 0.863 31.035 30.300 -0.214 0.000 1.154 97 R HN 0.344 nan 8.270 nan 0.000 0.458 98 F N 2.068 122.091 119.950 0.123 0.000 2.399 98 F HA 0.304 4.831 4.527 0.001 0.000 0.334 98 F C 1.303 177.335 175.800 0.387 0.000 1.097 98 F CA -0.215 57.937 58.000 0.253 0.000 1.076 98 F CB 2.369 41.576 39.000 0.345 0.000 1.162 98 F HN 0.632 nan 8.300 nan 0.000 0.495 99 T N -2.400 112.449 114.554 0.493 0.000 3.131 99 T HA 0.206 4.557 4.350 0.001 0.000 0.283 99 T C -0.005 174.889 174.700 0.323 0.000 0.906 99 T CA -0.344 61.958 62.100 0.336 0.000 0.882 99 T CB -0.240 68.707 68.868 0.132 0.000 1.208 99 T HN 0.319 nan 8.240 nan 0.000 0.561 100 E N 2.612 123.048 120.200 0.394 0.000 2.383 100 E HA 0.389 4.740 4.350 0.001 0.000 0.264 100 E C 1.233 177.990 176.600 0.261 0.000 1.050 100 E CA 0.401 56.966 56.400 0.275 0.000 0.896 100 E CB 1.127 30.990 29.700 0.271 0.000 0.982 100 E HN 0.417 nan 8.360 nan 0.000 0.424 101 T N -2.130 112.509 114.554 0.141 0.000 3.060 101 T HA 0.120 4.471 4.350 0.001 0.000 0.249 101 T C 0.091 174.787 174.700 -0.007 0.000 1.079 101 T CA -0.271 61.865 62.100 0.061 0.000 1.013 101 T CB 0.201 69.088 68.868 0.033 0.000 0.975 101 T HN 0.181 nan 8.240 nan 0.000 0.518 102 D N 0.557 120.993 120.400 0.060 0.000 2.217 102 D HA 0.230 4.871 4.640 0.001 0.000 0.248 102 D C -0.627 175.774 176.300 0.168 0.000 1.008 102 D CA -0.689 53.362 54.000 0.085 0.000 0.914 102 D CB 1.006 41.905 40.800 0.166 0.000 1.182 102 D HN 0.358 nan 8.370 nan 0.000 0.451 103 W N 1.015 122.463 121.300 0.247 0.000 2.476 103 W HA 0.016 4.677 4.660 0.001 0.000 0.338 103 W C 0.524 177.400 176.519 0.595 0.000 1.328 103 W CA 0.396 57.979 57.345 0.398 0.000 1.300 103 W CB 0.214 29.881 29.460 0.345 0.000 1.252 103 W HN -0.057 nan 8.180 nan 0.000 0.568 104 T N 4.199 119.316 114.554 0.937 0.000 2.881 104 T HA 0.195 4.546 4.350 0.001 0.000 0.290 104 T C -1.527 173.469 174.700 0.493 0.000 1.000 104 T CA -0.608 61.890 62.100 0.663 0.000 0.978 104 T CB 0.934 70.087 68.868 0.475 0.000 0.997 104 T HN 0.136 nan 8.240 nan 0.000 0.443 105 Y N 3.042 123.163 120.300 -0.299 0.000 2.326 105 Y HA 0.554 5.104 4.550 0.001 0.000 0.337 105 Y C 0.061 175.798 175.900 -0.273 0.000 1.023 105 Y CA -0.437 57.196 58.100 -0.779 0.000 1.143 105 Y CB 0.668 38.178 38.460 -1.584 0.000 1.183 105 Y HN 0.427 nan 8.280 nan 0.000 0.485 106 K N 5.515 125.564 120.400 -0.585 0.000 2.385 106 K HA 0.451 4.771 4.320 0.001 0.000 0.248 106 K C -1.446 174.838 176.600 -0.527 0.000 0.955 106 K CA -1.099 54.929 56.287 -0.433 0.000 0.816 106 K CB 2.584 34.791 32.500 -0.487 0.000 1.250 106 K HN 0.730 nan 8.250 nan 0.000 0.434 107 Q N -0.377 119.270 119.800 -0.256 0.000 2.377 107 Q HA 0.637 4.978 4.340 0.001 0.000 0.279 107 Q C -1.680 174.312 176.000 -0.013 0.000 1.049 107 Q CA -1.084 54.646 55.803 -0.122 0.000 0.825 107 Q CB 2.301 31.026 28.738 -0.022 0.000 1.401 107 Q HN 0.299 nan 8.270 nan 0.000 0.404 108 V N 1.687 121.645 119.914 0.073 0.000 2.638 108 V HA 0.605 4.725 4.120 0.001 0.000 0.306 108 V C -1.301 174.931 176.094 0.230 0.000 1.052 108 V CA -0.569 61.812 62.300 0.136 0.000 0.885 108 V CB 2.066 33.973 31.823 0.141 0.000 0.999 108 V HN 0.734 nan 8.190 nan 0.000 0.424 109 V N 8.150 128.169 119.914 0.175 0.000 2.394 109 V HA 0.642 4.762 4.120 0.001 0.000 0.282 109 V C -0.292 175.934 176.094 0.220 0.000 1.031 109 V CA -0.306 62.065 62.300 0.117 0.000 0.881 109 V CB 0.914 32.764 31.823 0.045 0.000 0.982 109 V HN 0.847 nan 8.190 nan 0.000 0.451 110 F N 1.430 121.452 119.950 0.121 0.000 2.626 110 F HA 0.864 5.391 4.527 0.001 0.000 0.311 110 F C -0.384 175.519 175.800 0.172 0.000 1.088 110 F CA -0.778 57.304 58.000 0.137 0.000 0.949 110 F CB 1.756 40.851 39.000 0.159 0.000 1.322 110 F HN 0.262 nan 8.300 nan 0.000 0.461 111 T N 0.865 115.598 114.554 0.298 0.000 2.829 111 T HA 0.525 4.875 4.350 0.001 0.000 0.280 111 T C -0.232 174.658 174.700 0.316 0.000 0.999 111 T CA -0.662 61.556 62.100 0.197 0.000 0.983 111 T CB 1.483 70.407 68.868 0.093 0.000 0.968 111 T HN 0.902 nan 8.240 nan 0.000 0.446 112 T N 1.886 116.599 114.554 0.265 0.000 2.904 112 T HA 0.489 4.840 4.350 0.001 0.000 0.290 112 T C -2.385 172.288 174.700 -0.046 0.000 1.018 112 T CA -1.613 60.577 62.100 0.150 0.000 1.075 112 T CB 0.467 69.441 68.868 0.177 0.000 0.986 112 T HN 0.267 nan 8.240 nan 0.000 0.523 113 P HA 0.182 nan 4.420 nan 0.000 0.275 113 P C 0.390 177.503 177.300 -0.311 0.000 1.266 113 P CA -0.312 62.664 63.100 -0.207 0.000 0.793 113 P CB 0.600 32.185 31.700 -0.191 0.000 1.074 114 D N -1.318 118.964 120.400 -0.197 0.000 2.371 114 D HA 0.071 4.712 4.640 0.001 0.000 0.221 114 D C 0.195 176.369 176.300 -0.211 0.000 0.986 114 D CA 0.358 54.259 54.000 -0.165 0.000 0.899 114 D CB -0.109 40.640 40.800 -0.085 0.000 0.902 114 D HN 0.453 nan 8.370 nan 0.000 0.530 115 A N -0.737 121.890 122.820 -0.322 0.000 2.594 115 A HA 0.542 4.862 4.320 0.001 0.000 0.296 115 A C -1.757 175.609 177.584 -0.363 0.000 1.061 115 A CA -0.890 50.988 52.037 -0.264 0.000 0.689 115 A CB 0.739 19.687 19.000 -0.086 0.000 1.280 115 A HN 0.001 nan 8.150 nan 0.000 0.406 116 F N 1.073 121.034 119.950 0.018 0.000 2.421 116 F HA 0.542 5.069 4.527 0.001 0.000 0.337 116 F C 1.496 177.351 175.800 0.091 0.000 1.105 116 F CA 0.511 58.538 58.000 0.045 0.000 1.049 116 F CB 2.239 41.243 39.000 0.007 0.000 1.139 116 F HN 0.720 nan 8.300 nan 0.000 0.479 117 G N 0.766 109.775 108.800 0.350 0.000 2.494 117 G HA2 0.179 4.139 3.960 0.001 0.000 0.216 117 G HA3 0.179 4.139 3.960 0.001 0.000 0.216 117 G C 0.087 175.129 174.900 0.235 0.000 1.140 117 G CA 0.709 45.962 45.100 0.255 0.000 0.801 117 G HN 0.613 nan 8.290 nan 0.000 0.536 118 S N -0.723 115.178 115.700 0.336 0.000 2.638 118 S HA 0.445 4.916 4.470 0.001 0.000 0.274 118 S C -1.932 172.781 174.600 0.189 0.000 1.157 118 S CA -0.901 57.452 58.200 0.254 0.000 0.826 118 S CB 1.917 65.333 63.200 0.359 0.000 1.139 118 S HN -0.102 nan 8.310 nan 0.000 0.474 119 D N 2.925 123.385 120.400 0.100 0.000 2.434 119 D HA 0.363 5.003 4.640 0.001 0.000 0.252 119 D C -2.347 173.941 176.300 -0.020 0.000 1.185 119 D CA -0.380 53.616 54.000 -0.007 0.000 0.886 119 D CB 0.214 41.021 40.800 0.011 0.000 1.148 119 D HN 0.267 nan 8.370 nan 0.000 0.483 120 P HA 0.066 nan 4.420 nan 0.000 0.265 120 P C -0.566 176.723 177.300 -0.018 0.000 1.193 120 P CA 0.232 63.254 63.100 -0.130 0.000 0.765 120 P CB 0.668 32.097 31.700 -0.451 0.000 0.823 121 E N 1.210 121.447 120.200 0.062 0.000 2.317 121 E HA 0.424 4.775 4.350 0.001 0.000 0.270 121 E C -1.286 175.401 176.600 0.146 0.000 0.885 121 E CA -0.794 55.672 56.400 0.110 0.000 0.760 121 E CB 1.643 31.417 29.700 0.124 0.000 1.227 121 E HN 0.302 nan 8.360 nan 0.000 0.434 122 F N 2.903 122.895 119.950 0.069 0.000 2.410 122 F HA 0.495 5.023 4.527 0.001 0.000 0.349 122 F C -1.216 174.683 175.800 0.165 0.000 1.117 122 F CA -0.444 57.613 58.000 0.095 0.000 1.104 122 F CB 0.764 39.821 39.000 0.096 0.000 1.122 122 F HN 0.126 nan 8.300 nan 0.000 0.483 123 V N 7.564 127.007 119.914 -0.785 0.000 2.638 123 V HA 0.378 4.499 4.120 0.001 0.000 0.306 123 V C -1.146 174.515 176.094 -0.722 0.000 1.052 123 V CA -0.851 61.158 62.300 -0.485 0.000 0.885 123 V CB 1.711 33.508 31.823 -0.044 0.000 0.999 123 V HN 0.753 nan 8.190 nan 0.000 0.424 124 L N 5.226 126.173 121.223 -0.460 0.000 2.280 124 L HA 0.609 4.949 4.340 0.001 0.000 0.287 124 L C -1.152 175.716 176.870 -0.004 0.000 1.023 124 L CA 0.105 54.800 54.840 -0.242 0.000 0.819 124 L CB 0.925 42.871 42.059 -0.189 0.000 1.212 124 L HN 0.815 nan 8.230 nan 0.000 0.420 125 W N 7.112 128.300 121.300 -0.188 0.000 2.587 125 W HA 0.345 5.006 4.660 0.001 0.000 0.324 125 W C -1.218 175.201 176.519 -0.166 0.000 1.008 125 W CA -0.946 56.309 57.345 -0.150 0.000 1.265 125 W CB 1.631 31.040 29.460 -0.085 0.000 1.328 125 W HN 0.577 nan 8.180 nan 0.000 0.432 126 K N 4.355 124.165 120.400 -0.983 0.000 2.231 126 K HA 0.032 4.353 4.320 0.001 0.000 0.275 126 K C 0.888 176.834 176.600 -1.091 0.000 1.105 126 K CA 0.181 55.962 56.287 -0.844 0.000 0.931 126 K CB 0.607 32.741 32.500 -0.610 0.000 1.296 126 K HN 0.544 nan 8.250 nan 0.000 0.446 127 D N 2.796 122.712 120.400 -0.807 0.000 2.144 127 D HA -0.196 4.445 4.640 0.001 0.000 0.199 127 D C 0.042 176.070 176.300 -0.454 0.000 0.984 127 D CA 1.071 54.739 54.000 -0.553 0.000 0.834 127 D CB 0.186 40.621 40.800 -0.609 0.000 0.955 127 D HN 0.630 nan 8.370 nan 0.000 0.465 128 D N -1.472 118.672 120.400 -0.425 0.000 2.443 128 D HA 0.244 4.885 4.640 0.001 0.000 0.239 128 D C -0.224 175.959 176.300 -0.196 0.000 1.136 128 D CA 0.442 54.280 54.000 -0.271 0.000 0.879 128 D CB 1.021 41.706 40.800 -0.191 0.000 1.195 128 D HN 0.155 nan 8.370 nan 0.000 0.443 129 A N 2.498 125.231 122.820 -0.144 0.000 2.605 129 A HA 0.288 4.609 4.320 0.001 0.000 0.292 129 A C 0.570 178.115 177.584 -0.066 0.000 1.055 129 A CA -0.098 51.882 52.037 -0.096 0.000 0.969 129 A CB -0.375 18.577 19.000 -0.080 0.000 1.236 129 A HN 0.514 nan 8.150 nan 0.000 0.534 130 S N -0.438 115.216 115.700 -0.077 0.000 2.633 130 S HA 0.107 4.577 4.470 0.001 0.000 0.257 130 S C 1.037 175.618 174.600 -0.033 0.000 1.265 130 S CA 0.562 58.723 58.200 -0.065 0.000 0.980 130 S CB 0.302 63.443 63.200 -0.100 0.000 1.017 130 S HN 0.351 nan 8.310 nan 0.000 0.577 131 N N 0.832 119.515 118.700 -0.029 0.000 2.223 131 N HA -0.018 4.722 4.740 0.001 0.000 0.185 131 N C 0.591 176.104 175.510 0.005 0.000 1.016 131 N CA 1.038 54.081 53.050 -0.012 0.000 0.863 131 N CB -0.814 37.664 38.487 -0.016 0.000 0.983 131 N HN 0.864 nan 8.380 nan 0.000 0.429 132 A N 0.445 123.273 122.820 0.013 0.000 2.540 132 A HA 0.062 4.383 4.320 0.001 0.000 0.239 132 A C -0.153 177.498 177.584 0.112 0.000 1.061 132 A CA -0.013 52.061 52.037 0.063 0.000 0.758 132 A CB 0.002 19.067 19.000 0.109 0.000 0.991 132 A HN 0.384 nan 8.150 nan 0.000 0.502 133 D N 0.047 120.456 120.400 0.016 0.000 2.387 133 D HA 0.457 5.098 4.640 0.001 0.000 0.251 133 D C -0.907 175.312 176.300 -0.134 0.000 1.141 133 D CA 0.382 54.363 54.000 -0.032 0.000 0.987 133 D CB 1.072 41.835 40.800 -0.061 0.000 1.116 133 D HN 0.405 nan 8.370 nan 0.000 0.491 134 F N 0.856 120.584 119.950 -0.370 0.000 2.520 134 F HA 0.329 4.856 4.527 0.001 0.000 0.322 134 F C -1.317 174.304 175.800 -0.297 0.000 1.103 134 F CA -0.777 56.836 58.000 -0.644 0.000 0.926 134 F CB 1.038 39.522 39.000 -0.860 0.000 1.154 134 F HN 0.084 nan 8.300 nan 0.000 0.453 135 Y N 3.794 123.449 120.300 -1.074 0.000 2.377 135 Y HA 0.757 5.307 4.550 0.001 0.000 0.339 135 Y C -0.070 175.433 175.900 -0.663 0.000 1.011 135 Y CA -1.863 55.876 58.100 -0.602 0.000 1.093 135 Y CB 1.383 39.552 38.460 -0.484 0.000 1.201 135 Y HN 0.731 nan 8.280 nan 0.000 0.455 136 A N 2.379 125.279 122.820 0.134 0.000 2.414 136 A HA 0.778 5.099 4.320 0.001 0.000 0.306 136 A C -1.461 176.369 177.584 0.410 0.000 1.054 136 A CA -0.431 51.775 52.037 0.283 0.000 0.724 136 A CB 1.738 20.940 19.000 0.337 0.000 1.267 136 A HN 0.620 nan 8.150 nan 0.000 0.418 137 D N 0.265 120.893 120.400 0.381 0.000 2.623 137 D HA 0.367 5.008 4.640 0.001 0.000 0.241 137 D C -0.826 175.638 176.300 0.273 0.000 1.241 137 D CA 0.019 54.172 54.000 0.254 0.000 0.788 137 D CB 1.078 41.926 40.800 0.080 0.000 1.413 137 D HN 0.438 nan 8.370 nan 0.000 0.429 138 N N 0.803 119.640 118.700 0.229 0.000 2.714 138 N HA -0.190 4.551 4.740 0.001 0.000 0.253 138 N C -0.601 175.067 175.510 0.262 0.000 1.024 138 N CA 0.618 53.813 53.050 0.242 0.000 0.726 138 N CB -1.387 37.261 38.487 0.270 0.000 0.908 138 N HN 0.428 nan 8.380 nan 0.000 0.542 139 I N 0.413 121.135 120.570 0.253 0.000 2.396 139 I HA 0.083 4.254 4.170 0.001 0.000 0.289 139 I C 0.754 176.932 176.117 0.103 0.000 1.056 139 I CA 0.392 61.801 61.300 0.182 0.000 1.365 139 I CB 0.809 38.911 38.000 0.170 0.000 1.407 139 I HN -0.032 nan 8.210 nan 0.000 0.509 140 T N 7.412 122.026 114.554 0.100 0.000 2.841 140 T HA 0.585 4.935 4.350 0.001 0.000 0.283 140 T C -0.869 173.878 174.700 0.077 0.000 1.000 140 T CA -0.456 61.695 62.100 0.085 0.000 0.977 140 T CB 1.800 70.749 68.868 0.135 0.000 0.979 140 T HN 0.241 nan 8.240 nan 0.000 0.446 141 L N 5.081 126.339 121.223 0.058 0.000 2.415 141 L HA 0.736 5.077 4.340 0.001 0.000 0.268 141 L C -0.836 176.121 176.870 0.145 0.000 0.984 141 L CA -0.752 54.157 54.840 0.115 0.000 0.853 141 L CB 1.077 43.179 42.059 0.071 0.000 1.215 141 L HN 0.538 nan 8.230 nan 0.000 0.419 142 V N 1.580 121.601 119.914 0.179 0.000 2.769 142 V HA 0.682 4.803 4.120 0.001 0.000 0.312 142 V C 0.003 176.180 176.094 0.138 0.000 1.061 142 V CA -0.716 61.674 62.300 0.150 0.000 0.931 142 V CB 1.706 33.572 31.823 0.071 0.000 1.010 142 V HN 0.871 nan 8.190 nan 0.000 0.433 143 E N 0.000 120.202 120.200 0.003 0.000 2.725 143 E HA 0.000 4.351 4.350 0.001 0.000 0.291 143 E CA 0.000 56.157 56.400 -0.406 0.000 0.976 143 E CB 0.000 29.497 29.700 -0.338 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440