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 1b0b_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSAAQKDNVK SSWAKASAAW GTAGPEFFMA LFDAHDDVFA KFSGLFSGAA DATA SEQUENCE KGTVKNTPEM AAQAQSFKGL VSNWVDNLDN AGALEGQCKT FAANHKARGI DATA SEQUENCE SAGQLEAAFK VLAGFMKSYG GDEGAWTAVA GALMGMIRPD M 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.822 176.870 -0.079 0.000 1.165 2 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 2 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 3 S N 2.629 118.288 115.700 -0.069 0.000 2.614 3 S HA 0.710 5.949 4.470 1.282 0.000 0.265 3 S C 1.481 176.044 174.600 -0.061 0.000 1.303 3 S CA 0.023 58.190 58.200 -0.056 0.000 1.000 3 S CB 1.594 64.769 63.200 -0.042 0.000 0.935 3 S HN 1.113 nan 8.310 nan 0.000 0.551 4 A N 1.905 124.696 122.820 -0.048 0.000 1.940 4 A HA 0.101 5.190 4.320 1.282 0.000 0.219 4 A C 2.399 179.955 177.584 -0.046 0.000 1.176 4 A CA 1.936 53.945 52.037 -0.047 0.000 0.631 4 A CB -1.702 17.278 19.000 -0.034 0.000 0.814 4 A HN 1.371 nan 8.150 nan 0.000 0.446 5 A N -0.797 122.001 122.820 -0.037 0.000 1.902 5 A HA -0.202 4.886 4.320 1.282 0.000 0.217 5 A C 2.126 179.683 177.584 -0.044 0.000 1.181 5 A CA 1.640 53.659 52.037 -0.030 0.000 0.623 5 A CB -0.588 18.401 19.000 -0.017 0.000 0.818 5 A HN 0.649 nan 8.150 nan 0.000 0.443 6 Q N -0.232 119.532 119.800 -0.060 0.000 2.061 6 Q HA -0.208 4.901 4.340 1.282 0.000 0.204 6 Q C 2.106 178.020 176.000 -0.144 0.000 0.984 6 Q CA 1.878 57.626 55.803 -0.092 0.000 0.846 6 Q CB -0.230 28.450 28.738 -0.098 0.000 0.902 6 Q HN 0.658 nan 8.270 nan 0.000 0.421 7 K N 0.517 120.836 120.400 -0.135 0.000 2.032 7 K HA -0.170 4.918 4.320 1.282 0.000 0.209 7 K C 1.720 178.245 176.600 -0.125 0.000 1.048 7 K CA 1.490 57.682 56.287 -0.158 0.000 0.927 7 K CB -0.059 32.368 32.500 -0.121 0.000 0.712 7 K HN 0.178 nan 8.250 nan 0.000 0.441 8 D N 0.539 120.895 120.400 -0.074 0.000 2.104 8 D HA -0.196 5.213 4.640 1.282 0.000 0.194 8 D C 1.666 177.953 176.300 -0.021 0.000 0.994 8 D CA 0.920 54.898 54.000 -0.037 0.000 0.830 8 D CB -0.469 40.320 40.800 -0.018 0.000 0.959 8 D HN 0.239 nan 8.370 nan 0.000 0.452 9 N N 0.911 119.595 118.700 -0.027 0.000 2.120 9 N HA -0.139 5.370 4.740 1.282 0.000 0.188 9 N C 1.900 177.423 175.510 0.021 0.000 1.024 9 N CA 1.026 54.089 53.050 0.021 0.000 0.852 9 N CB -0.028 38.478 38.487 0.031 0.000 1.003 9 N HN -0.003 nan 8.380 nan 0.000 0.424 10 V N 1.539 121.340 119.914 -0.189 0.000 2.295 10 V HA -0.202 4.687 4.120 1.282 0.000 0.246 10 V C 2.631 178.673 176.094 -0.086 0.000 1.049 10 V CA 1.760 63.782 62.300 -0.463 0.000 1.024 10 V CB -0.586 30.665 31.823 -0.952 0.000 0.648 10 V HN 0.373 nan 8.190 nan 0.000 0.447 11 K N -0.174 120.195 120.400 -0.051 0.000 2.057 11 K HA -0.201 4.888 4.320 1.282 0.000 0.207 11 K C 2.498 179.198 176.600 0.165 0.000 1.049 11 K CA 1.795 58.127 56.287 0.074 0.000 0.931 11 K CB -0.307 32.207 32.500 0.024 0.000 0.714 11 K HN 0.431 nan 8.250 nan 0.000 0.440 12 S N -0.619 115.159 115.700 0.129 0.000 2.371 12 S HA -0.059 5.180 4.470 1.282 0.000 0.224 12 S C 1.991 176.707 174.600 0.193 0.000 1.029 12 S CA 1.600 59.879 58.200 0.131 0.000 0.978 12 S CB -0.201 63.056 63.200 0.096 0.000 0.833 12 S HN 0.303 nan 8.310 nan 0.000 0.466 13 S N 0.378 116.251 115.700 0.289 0.000 2.406 13 S HA -0.001 5.238 4.470 1.282 0.000 0.228 13 S C 1.291 176.142 174.600 0.418 0.000 1.020 13 S CA 0.744 59.172 58.200 0.380 0.000 0.965 13 S CB -0.496 63.007 63.200 0.505 0.000 0.798 13 S HN 0.767 nan 8.310 nan 0.000 0.488 14 W N 2.282 123.791 121.300 0.347 0.000 2.342 14 W HA -0.217 5.255 4.660 1.352 0.000 0.297 14 W C 2.280 178.845 176.519 0.076 0.000 1.213 14 W CA 1.147 58.637 57.345 0.242 0.000 1.251 14 W CB -0.359 29.264 29.460 0.273 0.000 1.136 14 W HN 0.353 nan 8.180 nan 0.000 0.526 15 A N 0.912 123.747 122.820 0.025 0.000 1.908 15 A HA -0.252 4.836 4.320 1.282 0.000 0.218 15 A C 1.957 179.450 177.584 -0.151 0.000 1.181 15 A CA 2.120 54.097 52.037 -0.099 0.000 0.627 15 A CB -0.740 18.269 19.000 0.016 0.000 0.818 15 A HN 0.353 nan 8.150 nan 0.000 0.445 16 K N -0.505 119.867 120.400 -0.047 0.000 2.025 16 K HA 0.022 5.111 4.320 1.282 0.000 0.207 16 K C 2.360 178.876 176.600 -0.141 0.000 1.049 16 K CA 1.046 57.341 56.287 0.013 0.000 0.933 16 K CB -0.309 32.301 32.500 0.184 0.000 0.714 16 K HN 0.420 nan 8.250 nan 0.000 0.438 17 A N 1.110 123.677 122.820 -0.422 0.000 1.898 17 A HA -0.140 4.948 4.320 1.282 0.000 0.216 17 A C 2.229 179.438 177.584 -0.624 0.000 1.181 17 A CA 1.728 53.259 52.037 -0.843 0.000 0.620 17 A CB -0.558 17.927 19.000 -0.858 0.000 0.819 17 A HN 0.156 nan 8.150 nan 0.000 0.442 18 S N -0.176 114.948 115.700 -0.961 0.000 2.370 18 S HA -0.100 5.139 4.470 1.282 0.000 0.226 18 S C 2.268 176.709 174.600 -0.264 0.000 1.033 18 S CA 1.242 58.977 58.200 -0.776 0.000 1.011 18 S CB -0.443 62.263 63.200 -0.823 0.000 0.852 18 S HN 0.806 nan 8.310 nan 0.000 0.457 19 A N 0.841 123.545 122.820 -0.194 0.000 1.972 19 A HA 0.177 5.266 4.320 1.282 0.000 0.219 19 A C 2.005 179.592 177.584 0.004 0.000 1.169 19 A CA 1.582 53.582 52.037 -0.061 0.000 0.635 19 A CB -0.552 18.429 19.000 -0.032 0.000 0.810 19 A HN 0.519 nan 8.150 nan 0.000 0.446 20 A N -2.577 120.251 122.820 0.013 0.000 2.387 20 A HA 0.175 5.264 4.320 1.282 0.000 0.234 20 A C 1.544 179.197 177.584 0.115 0.000 1.253 20 A CA -0.130 51.955 52.037 0.080 0.000 0.894 20 A CB -0.650 18.442 19.000 0.153 0.000 0.963 20 A HN 0.775 nan 8.150 nan 0.000 0.508 21 W N 0.754 121.978 121.300 -0.126 0.000 2.525 21 W HA -0.096 5.293 4.660 1.215 0.000 0.259 21 W C 1.672 178.192 176.519 0.002 0.000 1.253 21 W CA 1.017 58.311 57.345 -0.085 0.000 1.262 21 W CB 0.037 29.428 29.460 -0.115 0.000 1.122 21 W HN 0.491 nan 8.180 nan 0.000 0.607 22 G N -0.062 108.802 108.800 0.107 0.000 2.470 22 G HA2 -0.312 4.417 3.960 1.282 0.000 0.220 22 G HA3 -0.312 4.417 3.960 1.282 0.000 0.220 22 G C 1.406 176.287 174.900 -0.033 0.000 1.121 22 G CA 1.846 46.967 45.100 0.036 0.000 0.766 22 G HN 0.368 nan 8.290 nan 0.000 0.553 23 T N -3.327 111.204 114.554 -0.039 0.000 3.026 23 T HA 0.473 5.592 4.350 1.282 0.000 0.245 23 T C 2.495 177.136 174.700 -0.099 0.000 1.004 23 T CA 1.196 63.267 62.100 -0.048 0.000 1.069 23 T CB -0.056 68.813 68.868 0.002 0.000 1.005 23 T HN 0.206 nan 8.240 nan 0.000 0.472 24 A N 1.603 124.358 122.820 -0.108 0.000 1.968 24 A HA 0.390 5.479 4.320 1.282 0.000 0.217 24 A C 2.524 179.731 177.584 -0.628 0.000 1.169 24 A CA 1.471 53.454 52.037 -0.091 0.000 0.638 24 A CB -1.488 17.586 19.000 0.124 0.000 0.812 24 A HN 0.600 nan 8.150 nan 0.000 0.446 25 G N 0.379 108.401 108.800 -1.296 0.000 2.421 25 G HA2 -0.133 4.596 3.960 1.282 0.000 0.216 25 G HA3 -0.133 4.596 3.960 1.282 0.000 0.216 25 G C -0.283 174.259 174.900 -0.597 0.000 1.171 25 G CA 1.226 45.221 45.100 -1.842 0.000 0.775 25 G HN 0.480 nan 8.290 nan 0.000 0.543 26 P HA -0.063 nan 4.420 nan 0.000 0.216 26 P C 1.796 178.984 177.300 -0.187 0.000 1.150 26 P CA 1.085 64.079 63.100 -0.177 0.000 0.837 26 P CB 0.062 31.682 31.700 -0.133 0.000 0.786 27 E N -1.430 118.666 120.200 -0.175 0.000 2.106 27 E HA -0.175 4.944 4.350 1.282 0.000 0.192 27 E C 1.902 178.377 176.600 -0.209 0.000 0.984 27 E CA 0.919 57.273 56.400 -0.078 0.000 0.806 27 E CB -0.833 28.948 29.700 0.135 0.000 0.750 27 E HN 0.304 nan 8.360 nan 0.000 0.458 28 F N 1.182 120.693 119.950 -0.732 0.000 2.102 28 F HA -0.210 5.093 4.527 1.293 0.000 0.298 28 F C 2.054 177.354 175.800 -0.833 0.000 1.105 28 F CA 1.292 58.565 58.000 -1.212 0.000 1.239 28 F CB -0.552 37.444 39.000 -1.673 0.000 0.991 28 F HN -0.146 nan 8.300 nan 0.000 0.474 29 F N 0.108 119.434 119.950 -1.041 0.000 2.126 29 F HA -0.274 5.022 4.527 1.281 0.000 0.299 29 F C 2.375 177.416 175.800 -1.265 0.000 1.096 29 F CA 1.434 58.644 58.000 -1.317 0.000 1.255 29 F CB -0.598 37.797 39.000 -1.008 0.000 0.997 29 F HN -0.001 nan 8.300 nan 0.000 0.479 30 M N -0.437 118.830 119.600 -0.556 0.000 2.229 30 M HA -0.110 5.139 4.480 1.282 0.000 0.264 30 M C 2.501 178.620 176.300 -0.301 0.000 1.063 30 M CA 1.470 56.567 55.300 -0.339 0.000 1.114 30 M CB -1.807 30.686 32.600 -0.179 0.000 1.387 30 M HN 0.181 nan 8.290 nan 0.000 0.420 31 A N 0.228 122.835 122.820 -0.354 0.000 1.898 31 A HA -0.138 4.951 4.320 1.282 0.000 0.216 31 A C 2.220 179.637 177.584 -0.279 0.000 1.181 31 A CA 1.264 53.159 52.037 -0.235 0.000 0.620 31 A CB -0.843 18.084 19.000 -0.121 0.000 0.819 31 A HN 0.408 nan 8.150 nan 0.000 0.442 32 L N -1.181 119.703 121.223 -0.565 0.000 2.017 32 L HA -0.083 5.026 4.340 1.282 0.000 0.208 32 L C 2.127 179.000 176.870 0.004 0.000 1.073 32 L CA 1.980 56.585 54.840 -0.391 0.000 0.745 32 L CB -0.901 40.640 42.059 -0.864 0.000 0.894 32 L HN 0.331 nan 8.230 nan 0.000 0.432 33 F N 0.217 120.114 119.950 -0.090 0.000 2.134 33 F HA -0.153 5.148 4.527 1.291 0.000 0.299 33 F C 2.431 178.190 175.800 -0.067 0.000 1.097 33 F CA 1.089 59.091 58.000 0.003 0.000 1.264 33 F CB -1.374 37.583 39.000 -0.071 0.000 1.001 33 F HN 0.203 nan 8.300 nan 0.000 0.479 34 D N -0.097 120.332 120.400 0.049 0.000 2.178 34 D HA -0.086 5.323 4.640 1.282 0.000 0.201 34 D C 2.303 178.566 176.300 -0.061 0.000 0.980 34 D CA 1.327 55.309 54.000 -0.031 0.000 0.842 34 D CB -0.345 40.417 40.800 -0.063 0.000 0.948 34 D HN 0.229 nan 8.370 nan 0.000 0.472 35 A N -0.148 122.613 122.820 -0.099 0.000 1.975 35 A HA -0.056 5.033 4.320 1.282 0.000 0.215 35 A C 0.532 177.777 177.584 -0.566 0.000 1.170 35 A CA 0.777 52.628 52.037 -0.310 0.000 0.656 35 A CB 0.007 18.820 19.000 -0.311 0.000 0.821 35 A HN 0.223 nan 8.150 nan 0.000 0.449 36 H N -0.829 118.301 119.070 0.101 0.000 2.761 36 H HA 0.147 5.471 4.556 1.279 0.000 0.263 36 H C -0.478 174.962 175.328 0.187 0.000 1.292 36 H CA -0.416 55.713 56.048 0.135 0.000 1.540 36 H CB 0.967 30.817 29.762 0.148 0.000 1.569 36 H HN 0.404 nan 8.280 nan 0.000 0.510 37 D N 1.500 122.018 120.400 0.198 0.000 2.221 37 D HA -0.168 5.241 4.640 1.282 0.000 0.204 37 D C 1.677 178.123 176.300 0.244 0.000 0.982 37 D CA 1.552 55.674 54.000 0.204 0.000 0.857 37 D CB 0.452 41.324 40.800 0.121 0.000 0.934 37 D HN 0.624 nan 8.370 nan 0.000 0.475 38 D N -0.366 120.164 120.400 0.217 0.000 2.219 38 D HA -0.116 5.293 4.640 1.282 0.000 0.205 38 D C 2.074 178.492 176.300 0.197 0.000 0.970 38 D CA 0.403 54.507 54.000 0.173 0.000 0.851 38 D CB -0.310 40.575 40.800 0.141 0.000 0.943 38 D HN 0.222 nan 8.370 nan 0.000 0.488 39 V N 0.671 120.765 119.914 0.299 0.000 2.358 39 V HA -0.196 4.693 4.120 1.282 0.000 0.246 39 V C 2.268 178.641 176.094 0.465 0.000 1.047 39 V CA 1.266 63.800 62.300 0.390 0.000 1.035 39 V CB -0.848 31.260 31.823 0.475 0.000 0.658 39 V HN 0.066 nan 8.190 nan 0.000 0.452 40 F N 1.727 121.799 119.950 0.204 0.000 2.216 40 F HA -0.140 5.155 4.527 1.280 0.000 0.300 40 F C 2.226 178.013 175.800 -0.022 0.000 1.085 40 F CA 1.122 58.989 58.000 -0.222 0.000 1.326 40 F CB -0.534 38.220 39.000 -0.410 0.000 1.027 40 F HN 0.078 nan 8.300 nan 0.000 0.497 41 A N 0.254 123.052 122.820 -0.038 0.000 1.940 41 A HA -0.185 4.904 4.320 1.282 0.000 0.219 41 A C 2.192 179.668 177.584 -0.181 0.000 1.176 41 A CA 1.469 53.425 52.037 -0.136 0.000 0.631 41 A CB -0.573 18.427 19.000 0.000 0.000 0.814 41 A HN 0.272 nan 8.150 nan 0.000 0.446 42 K N -1.140 119.183 120.400 -0.129 0.000 2.439 42 K HA 0.014 5.103 4.320 1.282 0.000 0.197 42 K C 0.333 176.703 176.600 -0.383 0.000 1.041 42 K CA 0.629 56.777 56.287 -0.231 0.000 0.970 42 K CB -0.287 32.074 32.500 -0.232 0.000 0.773 42 K HN 0.602 nan 8.250 nan 0.000 0.479 43 F N 0.512 120.308 119.950 -0.257 0.000 2.660 43 F HA 0.014 5.311 4.527 1.284 0.000 0.302 43 F C 1.955 177.549 175.800 -0.344 0.000 1.103 43 F CA -0.049 57.780 58.000 -0.286 0.000 1.340 43 F CB 0.053 38.943 39.000 -0.182 0.000 1.048 43 F HN -0.061 nan 8.300 nan 0.000 0.551 44 S N -1.040 114.519 115.700 -0.234 0.000 2.481 44 S HA -0.015 5.224 4.470 1.282 0.000 0.231 44 S C 2.264 176.806 174.600 -0.096 0.000 0.996 44 S CA 0.888 58.973 58.200 -0.191 0.000 0.942 44 S CB -0.642 62.441 63.200 -0.195 0.000 0.768 44 S HN 0.341 nan 8.310 nan 0.000 0.520 45 G N 1.940 110.669 108.800 -0.118 0.000 2.396 45 G HA2 -0.011 4.718 3.960 1.282 0.000 0.214 45 G HA3 -0.011 4.718 3.960 1.282 0.000 0.214 45 G C 1.284 176.122 174.900 -0.103 0.000 1.166 45 G CA 0.725 45.768 45.100 -0.095 0.000 0.793 45 G HN 0.461 nan 8.290 nan 0.000 0.533 46 L N -0.043 121.077 121.223 -0.172 0.000 1.990 46 L HA 0.066 5.175 4.340 1.282 0.000 0.213 46 L C 1.980 178.698 176.870 -0.254 0.000 1.072 46 L CA 1.674 56.352 54.840 -0.270 0.000 0.755 46 L CB -0.650 41.148 42.059 -0.435 0.000 0.889 46 L HN 0.160 nan 8.230 nan 0.000 0.432 47 F N 0.484 120.429 119.950 -0.008 0.000 2.731 47 F HA 0.216 5.511 4.527 1.279 0.000 0.304 47 F C 1.480 177.276 175.800 -0.006 0.000 1.133 47 F CA 0.123 58.122 58.000 -0.001 0.000 1.380 47 F CB -1.155 37.849 39.000 0.007 0.000 1.079 47 F HN 0.048 nan 8.300 nan 0.000 0.550 48 S N 0.477 116.236 115.700 0.099 0.000 3.559 48 S HA -0.138 5.101 4.470 1.282 0.000 0.369 48 S C 1.586 176.227 174.600 0.068 0.000 0.987 48 S CA 0.680 58.915 58.200 0.058 0.000 1.187 48 S CB -1.751 61.480 63.200 0.051 0.000 0.914 48 S HN 1.074 nan 8.310 nan 0.000 0.480 49 G N -0.773 108.065 108.800 0.064 0.000 2.205 49 G HA2 -0.063 4.666 3.960 1.282 0.000 0.261 49 G HA3 -0.063 4.666 3.960 1.282 0.000 0.261 49 G C 0.302 175.255 174.900 0.088 0.000 0.980 49 G CA 0.403 45.534 45.100 0.052 0.000 0.632 49 G HN 1.968 nan 8.290 nan 0.000 0.533 50 A N 0.295 123.191 122.820 0.127 0.000 2.425 50 A HA 0.763 5.852 4.320 1.282 0.000 0.242 50 A C 1.091 178.774 177.584 0.165 0.000 1.077 50 A CA 1.075 53.181 52.037 0.115 0.000 0.781 50 A CB 0.298 19.358 19.000 0.101 0.000 1.020 50 A HN 2.121 nan 8.150 nan 0.000 0.494 51 A N 0.775 123.645 122.820 0.082 0.000 2.407 51 A HA 0.328 5.417 4.320 1.282 0.000 0.248 51 A C 1.422 178.947 177.584 -0.099 0.000 1.082 51 A CA 0.269 52.329 52.037 0.038 0.000 0.785 51 A CB 0.143 19.134 19.000 -0.016 0.000 1.020 51 A HN 1.031 nan 8.150 nan 0.000 0.489 52 K N 1.759 121.921 120.400 -0.397 0.000 2.074 52 K HA -0.181 4.908 4.320 1.282 0.000 0.209 52 K C 1.592 177.932 176.600 -0.434 0.000 1.048 52 K CA 1.888 57.641 56.287 -0.890 0.000 0.926 52 K CB -0.430 31.402 32.500 -1.112 0.000 0.713 52 K HN 0.825 nan 8.250 nan 0.000 0.444 53 G N -0.260 108.379 108.800 -0.269 0.000 2.776 53 G HA2 -0.150 4.579 3.960 1.282 0.000 0.209 53 G HA3 -0.150 4.579 3.960 1.282 0.000 0.209 53 G C 1.136 175.954 174.900 -0.137 0.000 1.145 53 G CA 1.092 46.087 45.100 -0.175 0.000 0.791 53 G HN 0.552 nan 8.290 nan 0.000 0.530 54 T N -2.554 111.914 114.554 -0.145 0.000 3.010 54 T HA 0.120 5.239 4.350 1.282 0.000 0.257 54 T C 1.998 176.618 174.700 -0.133 0.000 1.020 54 T CA 0.794 62.831 62.100 -0.106 0.000 0.938 54 T CB 0.445 69.275 68.868 -0.064 0.000 1.049 54 T HN 0.310 nan 8.240 nan 0.000 0.522 55 V N -1.030 118.748 119.914 -0.227 0.000 3.354 55 V HA 0.353 5.242 4.120 1.282 0.000 0.258 55 V C 2.389 178.355 176.094 -0.213 0.000 1.159 55 V CA 0.718 62.812 62.300 -0.342 0.000 1.125 55 V CB -0.549 30.726 31.823 -0.913 0.000 0.774 55 V HN 0.353 nan 8.190 nan 0.000 0.464 56 K N 1.867 122.179 120.400 -0.146 0.000 2.044 56 K HA -0.184 4.905 4.320 1.282 0.000 0.210 56 K C 1.292 177.859 176.600 -0.056 0.000 1.049 56 K CA 2.391 58.620 56.287 -0.096 0.000 0.927 56 K CB -0.267 32.181 32.500 -0.087 0.000 0.713 56 K HN 0.679 nan 8.250 nan 0.000 0.443 57 N N 0.780 119.454 118.700 -0.043 0.000 2.327 57 N HA 0.004 5.513 4.740 1.282 0.000 0.231 57 N C -0.849 174.665 175.510 0.006 0.000 1.130 57 N CA -0.210 52.829 53.050 -0.018 0.000 0.845 57 N CB 0.806 39.280 38.487 -0.021 0.000 1.073 57 N HN 0.265 nan 8.380 nan 0.000 0.496 58 T N -2.658 111.913 114.554 0.029 0.000 2.899 58 T HA 0.247 5.366 4.350 1.282 0.000 0.284 58 T C -1.757 172.991 174.700 0.079 0.000 1.004 58 T CA -1.715 60.428 62.100 0.072 0.000 1.043 58 T CB 1.594 70.550 68.868 0.146 0.000 1.013 58 T HN -0.194 nan 8.240 nan 0.000 0.518 59 P HA -0.007 nan 4.420 nan 0.000 0.218 59 P C 1.175 178.511 177.300 0.060 0.000 1.149 59 P CA 0.825 63.957 63.100 0.054 0.000 0.817 59 P CB 0.078 31.803 31.700 0.042 0.000 0.785 60 E N -1.086 119.169 120.200 0.092 0.000 2.077 60 E HA -0.173 4.946 4.350 1.282 0.000 0.193 60 E C 1.921 178.549 176.600 0.046 0.000 0.989 60 E CA 1.112 57.535 56.400 0.038 0.000 0.800 60 E CB -0.863 28.839 29.700 0.004 0.000 0.746 60 E HN 0.153 nan 8.360 nan 0.000 0.452 61 M N 0.520 120.249 119.600 0.216 0.000 2.117 61 M HA -0.030 5.219 4.480 1.282 0.000 0.262 61 M C 2.001 178.289 176.300 -0.020 0.000 1.065 61 M CA 1.832 57.205 55.300 0.120 0.000 1.114 61 M CB -0.420 32.259 32.600 0.132 0.000 1.361 61 M HN 0.083 nan 8.290 nan 0.000 0.408 62 A N -0.140 122.691 122.820 0.017 0.000 1.902 62 A HA 0.042 5.131 4.320 1.282 0.000 0.217 62 A C 2.383 179.991 177.584 0.039 0.000 1.181 62 A CA 2.069 54.118 52.037 0.019 0.000 0.623 62 A CB -1.444 17.574 19.000 0.028 0.000 0.818 62 A HN 0.667 nan 8.150 nan 0.000 0.443 63 A N -1.229 121.607 122.820 0.028 0.000 1.898 63 A HA -0.162 4.927 4.320 1.282 0.000 0.216 63 A C 2.150 179.762 177.584 0.048 0.000 1.181 63 A CA 2.034 54.094 52.037 0.039 0.000 0.620 63 A CB -0.473 18.538 19.000 0.018 0.000 0.819 63 A HN 0.497 nan 8.150 nan 0.000 0.442 64 Q N -0.203 119.578 119.800 -0.032 0.000 2.119 64 Q HA 0.007 5.116 4.340 1.282 0.000 0.201 64 Q C 2.083 178.114 176.000 0.051 0.000 0.972 64 Q CA 1.932 57.692 55.803 -0.071 0.000 0.847 64 Q CB -0.632 27.890 28.738 -0.360 0.000 0.903 64 Q HN 0.565 nan 8.270 nan 0.000 0.433 65 A N 0.256 123.101 122.820 0.041 0.000 1.940 65 A HA -0.273 4.816 4.320 1.282 0.000 0.219 65 A C 2.043 180.018 177.584 0.651 0.000 1.176 65 A CA 1.799 54.095 52.037 0.432 0.000 0.631 65 A CB -0.749 18.336 19.000 0.142 0.000 0.814 65 A HN 0.603 nan 8.150 nan 0.000 0.446 66 Q N -0.253 119.772 119.800 0.375 0.000 2.079 66 Q HA -0.140 4.969 4.340 1.282 0.000 0.200 66 Q C 2.147 178.307 176.000 0.266 0.000 0.974 66 Q CA 1.827 57.816 55.803 0.309 0.000 0.840 66 Q CB -0.172 28.678 28.738 0.187 0.000 0.898 66 Q HN 0.580 nan 8.270 nan 0.000 0.430 67 S N 0.392 116.246 115.700 0.256 0.000 2.348 67 S HA -0.149 5.090 4.470 1.282 0.000 0.221 67 S C 1.434 176.191 174.600 0.262 0.000 1.033 67 S CA 1.283 59.614 58.200 0.218 0.000 1.010 67 S CB -0.541 62.792 63.200 0.222 0.000 0.891 67 S HN 0.501 nan 8.310 nan 0.000 0.442 68 F N 2.641 122.760 119.950 0.283 0.000 2.095 68 F HA -0.171 5.117 4.527 1.269 0.000 0.298 68 F C 2.322 178.147 175.800 0.042 0.000 1.104 68 F CA 1.977 60.134 58.000 0.262 0.000 1.232 68 F CB -0.287 39.081 39.000 0.613 0.000 0.987 68 F HN 0.067 nan 8.300 nan 0.000 0.475 69 K N -0.007 120.588 120.400 0.323 0.000 2.063 69 K HA -0.129 4.960 4.320 1.282 0.000 0.208 69 K C 2.326 178.901 176.600 -0.041 0.000 1.048 69 K CA 1.595 57.913 56.287 0.051 0.000 0.928 69 K CB -0.922 31.524 32.500 -0.091 0.000 0.713 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 G N 1.446 110.228 108.800 -0.030 0.000 2.442 70 G HA2 -0.241 4.488 3.960 1.282 0.000 0.219 70 G HA3 -0.241 4.488 3.960 1.282 0.000 0.219 70 G C 1.384 176.132 174.900 -0.253 0.000 1.141 70 G CA 0.826 45.873 45.100 -0.088 0.000 0.763 70 G HN 0.320 nan 8.290 nan 0.000 0.554 71 L N 0.701 121.666 121.223 -0.430 0.000 2.095 71 L HA 0.143 5.252 4.340 1.282 0.000 0.204 71 L C 2.877 179.129 176.870 -1.031 0.000 1.080 71 L CA 1.156 55.514 54.840 -0.803 0.000 0.759 71 L CB -0.487 40.965 42.059 -1.013 0.000 0.914 71 L HN 0.066 nan 8.230 nan 0.000 0.439 72 V N -0.787 118.592 119.914 -0.892 0.000 2.407 72 V HA -0.255 4.634 4.120 1.282 0.000 0.248 72 V C 2.587 178.317 176.094 -0.608 0.000 1.055 72 V CA 1.814 63.647 62.300 -0.778 0.000 1.049 72 V CB -0.798 30.316 31.823 -1.182 0.000 0.662 72 V HN 0.480 nan 8.190 nan 0.000 0.455 73 S N 0.206 115.700 115.700 -0.343 0.000 2.368 73 S HA -0.218 5.021 4.470 1.282 0.000 0.225 73 S C 2.027 176.567 174.600 -0.101 0.000 1.030 73 S CA 1.552 59.726 58.200 -0.043 0.000 0.999 73 S CB -0.534 62.753 63.200 0.145 0.000 0.844 73 S HN 0.666 nan 8.310 nan 0.000 0.459 74 N N 0.214 118.789 118.700 -0.208 0.000 2.120 74 N HA -0.129 5.380 4.740 1.282 0.000 0.188 74 N C 1.460 176.926 175.510 -0.073 0.000 1.024 74 N CA 1.160 54.108 53.050 -0.169 0.000 0.852 74 N CB -0.208 38.125 38.487 -0.257 0.000 1.003 74 N HN 0.416 nan 8.380 nan 0.000 0.424 75 W N 1.706 122.881 121.300 -0.207 0.000 2.333 75 W HA -0.100 5.323 4.660 1.272 0.000 0.316 75 W C 2.470 178.865 176.519 -0.207 0.000 1.215 75 W CA 1.461 58.678 57.345 -0.213 0.000 1.278 75 W CB -1.331 27.970 29.460 -0.266 0.000 1.154 75 W HN 0.035 nan 8.180 nan 0.000 0.486 76 V N -1.114 118.800 119.914 0.000 0.000 2.759 76 V HA -0.153 4.736 4.120 1.282 0.000 0.256 76 V C 1.309 177.384 176.094 -0.032 0.000 1.080 76 V CA 2.292 64.541 62.300 -0.085 0.000 1.101 76 V CB -0.682 31.039 31.823 -0.170 0.000 0.698 76 V HN -0.093 nan 8.190 nan 0.000 0.477 77 D N 0.856 121.254 120.400 -0.002 0.000 2.349 77 D HA 0.049 5.458 4.640 1.282 0.000 0.224 77 D C 0.886 177.184 176.300 -0.003 0.000 1.029 77 D CA 0.589 54.593 54.000 0.005 0.000 0.879 77 D CB -0.107 40.700 40.800 0.012 0.000 0.906 77 D HN 0.580 nan 8.370 nan 0.000 0.528 78 N N 0.339 119.038 118.700 -0.002 0.000 2.451 78 N HA 0.140 5.649 4.740 1.282 0.000 0.271 78 N C 1.059 176.553 175.510 -0.027 0.000 1.410 78 N CA 0.002 53.050 53.050 -0.004 0.000 0.884 78 N CB 1.135 39.636 38.487 0.022 0.000 1.332 78 N HN 0.114 nan 8.380 nan 0.000 0.498 79 L N -0.149 121.042 121.223 -0.053 0.000 2.551 79 L HA 0.005 5.114 4.340 1.282 0.000 0.228 79 L C 0.447 177.270 176.870 -0.079 0.000 1.153 79 L CA 0.909 55.695 54.840 -0.089 0.000 0.851 79 L CB 0.066 42.052 42.059 -0.122 0.000 0.959 79 L HN -0.099 nan 8.230 nan 0.000 0.451 80 D N -0.764 119.603 120.400 -0.055 0.000 2.368 80 D HA 0.041 5.450 4.640 1.282 0.000 0.218 80 D C 0.290 176.567 176.300 -0.038 0.000 1.112 80 D CA 0.303 54.274 54.000 -0.048 0.000 0.834 80 D CB 0.148 40.925 40.800 -0.038 0.000 0.953 80 D HN 0.034 nan 8.370 nan 0.000 0.505 81 N N 0.610 119.288 118.700 -0.036 0.000 2.804 81 N HA 0.238 5.747 4.740 1.282 0.000 0.251 81 N C 0.754 176.250 175.510 -0.024 0.000 1.250 81 N CA -0.283 52.753 53.050 -0.023 0.000 0.820 81 N CB 0.940 39.420 38.487 -0.012 0.000 1.156 81 N HN -0.140 nan 8.380 nan 0.000 0.512 82 A N 1.641 124.441 122.820 -0.033 0.000 1.917 82 A HA -0.081 5.008 4.320 1.282 0.000 0.219 82 A C 1.938 179.512 177.584 -0.018 0.000 1.182 82 A CA 2.108 54.123 52.037 -0.037 0.000 0.633 82 A CB -0.871 18.105 19.000 -0.039 0.000 0.819 82 A HN 0.558 nan 8.150 nan 0.000 0.448 83 G N -0.874 107.921 108.800 -0.009 0.000 2.408 83 G HA2 0.053 4.782 3.960 1.282 0.000 0.217 83 G HA3 0.053 4.782 3.960 1.282 0.000 0.217 83 G C 1.705 176.615 174.900 0.017 0.000 1.150 83 G CA 1.336 46.438 45.100 0.003 0.000 0.776 83 G HN 0.805 nan 8.290 nan 0.000 0.542 84 A N 0.588 123.418 122.820 0.018 0.000 1.898 84 A HA 0.149 5.238 4.320 1.282 0.000 0.216 84 A C 2.417 180.042 177.584 0.068 0.000 1.181 84 A CA 1.088 53.146 52.037 0.034 0.000 0.620 84 A CB -0.373 18.642 19.000 0.025 0.000 0.819 84 A HN 0.340 nan 8.150 nan 0.000 0.442 85 L N -0.724 120.533 121.223 0.058 0.000 2.046 85 L HA -0.215 4.894 4.340 1.282 0.000 0.208 85 L C 2.604 179.528 176.870 0.090 0.000 1.077 85 L CA 1.687 56.577 54.840 0.085 0.000 0.747 85 L CB -0.635 41.402 42.059 -0.037 0.000 0.896 85 L HN 0.472 nan 8.230 nan 0.000 0.432 86 E N 0.028 120.255 120.200 0.044 0.000 2.077 86 E HA -0.183 4.936 4.350 1.282 0.000 0.193 86 E C 2.219 178.874 176.600 0.091 0.000 0.989 86 E CA 1.107 57.537 56.400 0.050 0.000 0.800 86 E CB -0.316 29.398 29.700 0.023 0.000 0.746 86 E HN 0.559 nan 8.360 nan 0.000 0.452 87 G N 0.869 109.718 108.800 0.082 0.000 2.418 87 G HA2 -0.269 4.460 3.960 1.282 0.000 0.217 87 G HA3 -0.269 4.460 3.960 1.282 0.000 0.217 87 G C 1.529 176.499 174.900 0.117 0.000 1.158 87 G CA 0.398 45.547 45.100 0.082 0.000 0.771 87 G HN 0.091 nan 8.290 nan 0.000 0.545 88 Q N -0.106 119.787 119.800 0.154 0.000 2.119 88 Q HA -0.068 5.041 4.340 1.282 0.000 0.201 88 Q C 2.829 179.025 176.000 0.327 0.000 0.972 88 Q CA 0.965 56.877 55.803 0.181 0.000 0.847 88 Q CB -0.733 28.096 28.738 0.152 0.000 0.903 88 Q HN 0.510 nan 8.270 nan 0.000 0.433 89 C N 0.968 120.517 119.300 0.414 0.000 2.429 89 C HA -0.120 5.109 4.460 1.282 0.000 0.277 89 C C 2.764 177.961 174.990 0.345 0.000 1.262 89 C CA 0.812 60.106 59.018 0.460 0.000 1.733 89 C CB -0.701 27.195 27.740 0.259 0.000 2.010 89 C HN 0.527 nan 8.230 nan 0.000 0.483 90 K N 0.442 120.969 120.400 0.211 0.000 2.057 90 K HA -0.166 4.922 4.320 1.282 0.000 0.207 90 K C 1.874 178.563 176.600 0.148 0.000 1.049 90 K CA 1.923 58.296 56.287 0.143 0.000 0.931 90 K CB -0.272 32.285 32.500 0.095 0.000 0.714 90 K HN 0.444 nan 8.250 nan 0.000 0.440 91 T N 0.902 115.556 114.554 0.167 0.000 2.746 91 T HA -0.146 4.973 4.350 1.282 0.000 0.267 91 T C 1.383 176.212 174.700 0.215 0.000 1.039 91 T CA 1.377 63.567 62.100 0.150 0.000 1.142 91 T CB -0.393 68.550 68.868 0.124 0.000 0.866 91 T HN 0.318 nan 8.240 nan 0.000 0.444 92 F N 2.557 122.585 119.950 0.131 0.000 2.102 92 F HA -0.011 5.288 4.527 1.287 0.000 0.298 92 F C 2.433 178.372 175.800 0.230 0.000 1.105 92 F CA 0.971 59.082 58.000 0.185 0.000 1.239 92 F CB -0.919 38.190 39.000 0.180 0.000 0.991 92 F HN 0.140 nan 8.300 nan 0.000 0.474 93 A N 0.756 123.565 122.820 -0.017 0.000 1.883 93 A HA -0.084 5.005 4.320 1.282 0.000 0.217 93 A C 2.481 180.031 177.584 -0.057 0.000 1.186 93 A CA 2.206 54.159 52.037 -0.140 0.000 0.624 93 A CB -1.689 17.315 19.000 0.007 0.000 0.822 93 A HN 0.577 nan 8.150 nan 0.000 0.444 94 A N 0.154 122.982 122.820 0.014 0.000 1.908 94 A HA -0.244 4.845 4.320 1.282 0.000 0.218 94 A C 1.909 179.488 177.584 -0.008 0.000 1.181 94 A CA 1.831 53.873 52.037 0.008 0.000 0.627 94 A CB -0.944 18.071 19.000 0.026 0.000 0.818 94 A HN 0.745 nan 8.150 nan 0.000 0.445 95 N N -1.573 117.134 118.700 0.013 0.000 2.120 95 N HA -0.166 5.343 4.740 1.282 0.000 0.188 95 N C 1.629 177.049 175.510 -0.150 0.000 1.024 95 N CA 1.461 54.482 53.050 -0.048 0.000 0.852 95 N CB -0.257 38.226 38.487 -0.006 0.000 1.003 95 N HN 0.666 nan 8.380 nan 0.000 0.424 96 H N 0.481 119.437 119.070 -0.190 0.000 2.436 96 H HA 0.070 5.395 4.556 1.282 0.000 0.294 96 H C 1.885 177.120 175.328 -0.155 0.000 1.048 96 H CA 0.789 56.712 56.048 -0.208 0.000 1.353 96 H CB 0.150 29.689 29.762 -0.371 0.000 1.414 96 H HN 0.074 nan 8.280 nan 0.000 0.536 97 K N 0.780 121.161 120.400 -0.031 0.000 2.063 97 K HA -0.127 4.962 4.320 1.282 0.000 0.208 97 K C 2.149 178.722 176.600 -0.044 0.000 1.048 97 K CA 1.144 57.410 56.287 -0.035 0.000 0.928 97 K CB -0.144 32.338 32.500 -0.029 0.000 0.713 97 K HN 0.292 nan 8.250 nan 0.000 0.442 98 A N 1.093 123.879 122.820 -0.056 0.000 2.121 98 A HA -0.098 4.991 4.320 1.282 0.000 0.218 98 A C 1.751 179.288 177.584 -0.079 0.000 1.154 98 A CA 0.982 52.983 52.037 -0.061 0.000 0.679 98 A CB -0.286 18.677 19.000 -0.061 0.000 0.795 98 A HN 0.332 nan 8.150 nan 0.000 0.458 99 R N -1.441 118.997 120.500 -0.104 0.000 2.310 99 R HA 0.201 5.310 4.340 1.282 0.000 0.202 99 R C 1.275 177.523 176.300 -0.087 0.000 0.933 99 R CA 0.520 56.549 56.100 -0.120 0.000 1.054 99 R CB -0.038 30.151 30.300 -0.185 0.000 0.985 99 R HN 0.636 nan 8.270 nan 0.000 0.489 100 G N 1.355 110.119 108.800 -0.060 0.000 2.143 100 G HA2 -0.269 4.460 3.960 1.282 0.000 0.249 100 G HA3 -0.269 4.460 3.960 1.282 0.000 0.249 100 G C 0.186 175.070 174.900 -0.027 0.000 0.981 100 G CA -0.276 44.800 45.100 -0.040 0.000 0.665 100 G HN 0.222 nan 8.290 nan 0.000 0.528 101 I N 2.169 122.723 120.570 -0.027 0.000 2.529 101 I HA 0.381 5.320 4.170 1.282 0.000 0.284 101 I C 1.313 177.434 176.117 0.006 0.000 1.082 101 I CA 0.228 61.528 61.300 0.000 0.000 1.406 101 I CB 1.266 39.284 38.000 0.029 0.000 1.405 101 I HN 0.371 nan 8.210 nan 0.000 0.548 102 S N 4.627 120.337 115.700 0.018 0.000 2.672 102 S HA 0.492 5.731 4.470 1.282 0.000 0.276 102 S C 1.021 175.637 174.600 0.026 0.000 1.207 102 S CA -0.271 57.940 58.200 0.019 0.000 1.002 102 S CB 1.776 64.991 63.200 0.026 0.000 0.998 102 S HN 0.716 nan 8.310 nan 0.000 0.542 103 A N 1.708 124.544 122.820 0.027 0.000 1.978 103 A HA 0.123 5.212 4.320 1.282 0.000 0.220 103 A C 2.110 179.733 177.584 0.065 0.000 1.170 103 A CA 1.703 53.767 52.037 0.046 0.000 0.636 103 A CB -1.720 17.304 19.000 0.040 0.000 0.810 103 A HN 1.163 nan 8.150 nan 0.000 0.448 104 G N -1.078 107.752 108.800 0.051 0.000 2.422 104 G HA2 -0.165 4.564 3.960 1.282 0.000 0.218 104 G HA3 -0.165 4.564 3.960 1.282 0.000 0.218 104 G C 1.566 176.489 174.900 0.037 0.000 1.140 104 G CA 0.880 46.010 45.100 0.050 0.000 0.775 104 G HN 0.642 nan 8.290 nan 0.000 0.545 105 Q N -0.328 119.494 119.800 0.037 0.000 2.119 105 Q HA 0.100 5.209 4.340 1.282 0.000 0.201 105 Q C 2.583 178.616 176.000 0.056 0.000 0.972 105 Q CA 0.642 56.461 55.803 0.027 0.000 0.847 105 Q CB -0.188 28.587 28.738 0.062 0.000 0.903 105 Q HN 0.435 nan 8.270 nan 0.000 0.433 106 L N 0.352 121.629 121.223 0.089 0.000 2.056 106 L HA -0.178 4.931 4.340 1.282 0.000 0.207 106 L C 2.402 179.390 176.870 0.197 0.000 1.078 106 L CA 1.171 56.088 54.840 0.130 0.000 0.749 106 L CB -0.417 41.741 42.059 0.166 0.000 0.901 106 L HN 0.294 nan 8.230 nan 0.000 0.433 107 E N 0.409 120.742 120.200 0.222 0.000 2.118 107 E HA -0.243 4.876 4.350 1.282 0.000 0.195 107 E C 2.222 178.934 176.600 0.188 0.000 0.992 107 E CA 1.177 57.737 56.400 0.266 0.000 0.804 107 E CB 0.037 29.831 29.700 0.156 0.000 0.741 107 E HN 0.465 nan 8.360 nan 0.000 0.458 108 A N 1.054 123.896 122.820 0.036 0.000 1.902 108 A HA -0.110 4.979 4.320 1.282 0.000 0.217 108 A C 2.376 179.966 177.584 0.011 0.000 1.181 108 A CA 1.711 53.678 52.037 -0.116 0.000 0.623 108 A CB -0.737 17.893 19.000 -0.617 0.000 0.818 108 A HN 0.397 nan 8.150 nan 0.000 0.443 109 A N -1.014 121.834 122.820 0.047 0.000 1.902 109 A HA -0.034 5.055 4.320 1.282 0.000 0.217 109 A C 1.917 179.630 177.584 0.214 0.000 1.181 109 A CA 1.617 53.732 52.037 0.130 0.000 0.623 109 A CB -0.788 18.326 19.000 0.189 0.000 0.818 109 A HN 0.447 nan 8.150 nan 0.000 0.443 110 F N 0.139 120.225 119.950 0.227 0.000 2.171 110 F HA -0.112 5.180 4.527 1.275 0.000 0.300 110 F C 2.256 178.168 175.800 0.186 0.000 1.090 110 F CA 1.754 59.871 58.000 0.196 0.000 1.293 110 F CB -0.233 38.840 39.000 0.123 0.000 1.013 110 F HN 0.259 nan 8.300 nan 0.000 0.486 111 K N 0.306 120.910 120.400 0.339 0.000 2.062 111 K HA -0.095 4.994 4.320 1.282 0.000 0.205 111 K C 1.992 178.747 176.600 0.258 0.000 1.051 111 K CA 1.216 57.660 56.287 0.261 0.000 0.941 111 K CB -0.205 32.422 32.500 0.212 0.000 0.719 111 K HN 0.089 nan 8.250 nan 0.000 0.440 112 V N 1.716 121.793 119.914 0.272 0.000 2.343 112 V HA -0.236 4.653 4.120 1.282 0.000 0.247 112 V C 2.289 178.609 176.094 0.377 0.000 1.051 112 V CA 1.475 63.941 62.300 0.276 0.000 1.036 112 V CB -0.447 31.481 31.823 0.175 0.000 0.654 112 V HN 0.355 nan 8.190 nan 0.000 0.451 113 L N 0.942 122.416 121.223 0.418 0.000 2.046 113 L HA -0.101 5.008 4.340 1.282 0.000 0.208 113 L C 2.475 179.387 176.870 0.071 0.000 1.077 113 L CA 2.363 57.322 54.840 0.198 0.000 0.747 113 L CB -0.950 41.127 42.059 0.031 0.000 0.896 113 L HN 0.226 nan 8.230 nan 0.000 0.432 114 A N -0.646 122.267 122.820 0.155 0.000 1.908 114 A HA -0.113 4.976 4.320 1.282 0.000 0.218 114 A C 2.317 179.969 177.584 0.113 0.000 1.181 114 A CA 1.701 53.824 52.037 0.143 0.000 0.627 114 A CB -1.548 17.619 19.000 0.277 0.000 0.818 114 A HN 0.539 nan 8.150 nan 0.000 0.445 115 G N -1.897 107.004 108.800 0.169 0.000 2.403 115 G HA2 -0.128 4.601 3.960 1.282 0.000 0.216 115 G HA3 -0.128 4.601 3.960 1.282 0.000 0.216 115 G C 1.424 176.424 174.900 0.166 0.000 1.154 115 G CA 0.907 46.099 45.100 0.153 0.000 0.784 115 G HN 0.474 nan 8.290 nan 0.000 0.538 116 F N 0.976 120.976 119.950 0.083 0.000 2.216 116 F HA -0.002 5.292 4.527 1.279 0.000 0.300 116 F C 2.442 178.318 175.800 0.127 0.000 1.085 116 F CA 1.155 59.231 58.000 0.126 0.000 1.326 116 F CB 0.155 39.292 39.000 0.230 0.000 1.027 116 F HN -0.003 nan 8.300 nan 0.000 0.497 117 M N 0.175 119.855 119.600 0.134 0.000 2.557 117 M HA -0.112 5.137 4.480 1.282 0.000 0.259 117 M C 1.738 178.089 176.300 0.086 0.000 1.086 117 M CA 1.088 56.410 55.300 0.036 0.000 1.096 117 M CB -0.988 31.243 32.600 -0.615 0.000 1.424 117 M HN 0.160 nan 8.290 nan 0.000 0.488 118 K N -0.373 120.047 120.400 0.033 0.000 2.211 118 K HA -0.071 5.018 4.320 1.282 0.000 0.204 118 K C 1.840 178.399 176.600 -0.070 0.000 1.047 118 K CA 1.230 57.529 56.287 0.020 0.000 0.935 118 K CB -0.093 32.414 32.500 0.012 0.000 0.728 118 K HN 0.209 nan 8.250 nan 0.000 0.452 119 S N -0.001 115.573 115.700 -0.211 0.000 2.522 119 S HA -0.028 5.211 4.470 1.282 0.000 0.227 119 S C 0.403 174.584 174.600 -0.699 0.000 0.986 119 S CA 0.573 58.481 58.200 -0.486 0.000 0.929 119 S CB 0.004 62.776 63.200 -0.713 0.000 0.769 119 S HN 0.304 nan 8.310 nan 0.000 0.529 120 Y N 0.485 120.760 120.300 -0.041 0.000 2.720 120 Y HA 0.426 4.986 4.550 0.018 0.000 0.268 120 Y C 1.496 177.438 175.900 0.070 0.000 1.142 120 Y CA -0.368 57.743 58.100 0.018 0.000 1.193 120 Y CB 0.136 38.625 38.460 0.048 0.000 1.176 120 Y HN 0.214 nan 8.280 nan 0.000 0.542 121 G N -0.118 108.745 108.800 0.105 0.000 2.184 121 G HA2 -0.272 4.457 3.960 1.282 0.000 0.264 121 G HA3 -0.272 4.457 3.960 1.282 0.000 0.264 121 G C 0.755 175.770 174.900 0.190 0.000 0.975 121 G CA -0.040 45.134 45.100 0.122 0.000 0.642 121 G HN 0.765 nan 8.290 nan 0.000 0.536 122 G N -0.038 108.920 108.800 0.263 0.000 2.398 122 G HA2 0.417 5.146 3.960 1.282 0.000 0.246 122 G HA3 0.417 5.146 3.960 1.282 0.000 0.246 122 G C -0.176 174.900 174.900 0.293 0.000 1.289 122 G CA 0.543 45.879 45.100 0.393 0.000 0.869 122 G HN 0.389 nan 8.290 nan 0.000 0.543 123 D N 1.225 121.810 120.400 0.308 0.000 2.352 123 D HA 0.016 5.425 4.640 1.282 0.000 0.245 123 D C 1.266 177.741 176.300 0.291 0.000 1.224 123 D CA -0.346 53.785 54.000 0.219 0.000 0.879 123 D CB 0.950 41.835 40.800 0.141 0.000 1.057 123 D HN 0.585 nan 8.370 nan 0.000 0.491 124 E N 2.430 122.768 120.200 0.229 0.000 2.171 124 E HA -0.185 4.934 4.350 1.282 0.000 0.197 124 E C 1.708 178.436 176.600 0.213 0.000 0.997 124 E CA 1.278 57.820 56.400 0.237 0.000 0.810 124 E CB -0.061 29.734 29.700 0.157 0.000 0.738 124 E HN 0.704 nan 8.360 nan 0.000 0.467 125 G N 0.340 109.227 108.800 0.145 0.000 2.422 125 G HA2 -0.209 4.520 3.960 1.282 0.000 0.218 125 G HA3 -0.209 4.520 3.960 1.282 0.000 0.218 125 G C 1.580 176.524 174.900 0.073 0.000 1.140 125 G CA 0.735 45.892 45.100 0.094 0.000 0.775 125 G HN 0.397 nan 8.290 nan 0.000 0.545 126 A N 0.191 123.059 122.820 0.078 0.000 1.872 126 A HA 0.029 5.118 4.320 1.282 0.000 0.214 126 A C 2.150 179.682 177.584 -0.087 0.000 1.187 126 A CA 1.256 53.275 52.037 -0.030 0.000 0.614 126 A CB -0.667 18.294 19.000 -0.065 0.000 0.826 126 A HN 0.470 nan 8.150 nan 0.000 0.442 127 W N 0.444 121.758 121.300 0.023 0.000 2.374 127 W HA -0.089 5.333 4.660 1.270 0.000 0.288 127 W C 2.547 179.055 176.519 -0.019 0.000 1.218 127 W CA 1.798 59.156 57.345 0.020 0.000 1.245 127 W CB -0.553 28.961 29.460 0.091 0.000 1.126 127 W HN 0.246 nan 8.180 nan 0.000 0.545 128 T N -0.136 114.532 114.554 0.191 0.000 2.746 128 T HA -0.180 4.939 4.350 1.282 0.000 0.267 128 T C 1.989 176.671 174.700 -0.031 0.000 1.039 128 T CA 1.704 63.852 62.100 0.081 0.000 1.142 128 T CB -0.690 68.227 68.868 0.083 0.000 0.866 128 T HN 0.184 nan 8.240 nan 0.000 0.444 129 A N 0.898 123.686 122.820 -0.053 0.000 1.902 129 A HA -0.030 5.059 4.320 1.282 0.000 0.217 129 A C 2.579 180.051 177.584 -0.186 0.000 1.181 129 A CA 1.245 53.217 52.037 -0.109 0.000 0.623 129 A CB -0.991 17.952 19.000 -0.094 0.000 0.818 129 A HN 0.344 nan 8.150 nan 0.000 0.443 130 V N -0.136 119.638 119.914 -0.233 0.000 2.343 130 V HA -0.240 4.649 4.120 1.282 0.000 0.247 130 V C 3.058 178.890 176.094 -0.437 0.000 1.051 130 V CA 1.913 64.013 62.300 -0.334 0.000 1.036 130 V CB -1.151 30.422 31.823 -0.417 0.000 0.654 130 V HN 0.614 nan 8.190 nan 0.000 0.451 131 A N 0.395 122.955 122.820 -0.433 0.000 1.933 131 A HA -0.100 4.989 4.320 1.282 0.000 0.218 131 A C 2.402 179.621 177.584 -0.608 0.000 1.175 131 A CA 1.939 53.499 52.037 -0.795 0.000 0.628 131 A CB -1.150 17.514 19.000 -0.559 0.000 0.814 131 A HN 0.534 nan 8.150 nan 0.000 0.444 132 G N -0.544 108.056 108.800 -0.333 0.000 2.418 132 G HA2 0.019 4.748 3.960 1.282 0.000 0.217 132 G HA3 0.019 4.748 3.960 1.282 0.000 0.217 132 G C 1.751 176.501 174.900 -0.251 0.000 1.158 132 G CA 1.404 46.365 45.100 -0.231 0.000 0.771 132 G HN 0.778 nan 8.290 nan 0.000 0.545 133 A N 0.643 123.297 122.820 -0.277 0.000 1.877 133 A HA 0.067 5.156 4.320 1.282 0.000 0.216 133 A C 2.448 179.845 177.584 -0.313 0.000 1.186 133 A CA 1.377 53.260 52.037 -0.257 0.000 0.620 133 A CB -0.441 18.409 19.000 -0.251 0.000 0.822 133 A HN 0.353 nan 8.150 nan 0.000 0.443 134 L N -1.177 119.759 121.223 -0.479 0.000 2.056 134 L HA -0.179 4.930 4.340 1.282 0.000 0.207 134 L C 2.745 179.405 176.870 -0.350 0.000 1.078 134 L CA 0.968 55.476 54.840 -0.553 0.000 0.749 134 L CB -0.485 40.991 42.059 -0.971 0.000 0.901 134 L HN 0.304 nan 8.230 nan 0.000 0.433 135 M N -0.252 119.143 119.600 -0.343 0.000 2.213 135 M HA -0.086 5.163 4.480 1.282 0.000 0.263 135 M C 2.343 178.589 176.300 -0.090 0.000 1.062 135 M CA 1.601 56.816 55.300 -0.142 0.000 1.105 135 M CB -1.663 30.866 32.600 -0.119 0.000 1.385 135 M HN 0.318 nan 8.290 nan 0.000 0.417 136 G N -0.331 108.397 108.800 -0.120 0.000 2.448 136 G HA2 -0.181 4.548 3.960 1.282 0.000 0.219 136 G HA3 -0.181 4.548 3.960 1.282 0.000 0.219 136 G C 1.583 176.446 174.900 -0.061 0.000 1.127 136 G CA 0.504 45.556 45.100 -0.080 0.000 0.766 136 G HN 0.416 nan 8.290 nan 0.000 0.552 137 M N -0.446 119.109 119.600 -0.075 0.000 2.287 137 M HA 0.242 5.491 4.480 1.282 0.000 0.266 137 M C 2.382 178.687 176.300 0.008 0.000 1.079 137 M CA 0.798 56.075 55.300 -0.038 0.000 1.146 137 M CB -0.082 32.484 32.600 -0.056 0.000 1.374 137 M HN 0.134 nan 8.290 nan 0.000 0.435 138 I N -0.331 120.254 120.570 0.024 0.000 2.233 138 I HA -0.206 4.733 4.170 1.282 0.000 0.243 138 I C 2.645 178.791 176.117 0.048 0.000 1.093 138 I CA 1.091 62.441 61.300 0.083 0.000 1.380 138 I CB -0.364 37.737 38.000 0.168 0.000 1.067 138 I HN 0.208 nan 8.210 nan 0.000 0.413 139 R N 0.745 121.263 120.500 0.030 0.000 2.113 139 R HA -0.192 4.917 4.340 1.282 0.000 0.244 139 R C -0.474 175.834 176.300 0.014 0.000 1.142 139 R CA 2.067 58.180 56.100 0.021 0.000 0.953 139 R CB -1.261 29.046 30.300 0.011 0.000 0.860 139 R HN 0.260 nan 8.270 nan 0.000 0.438 140 P HA -0.110 nan 4.420 nan 0.000 0.221 140 P C -0.102 177.204 177.300 0.011 0.000 1.145 140 P CA 1.283 64.388 63.100 0.008 0.000 0.795 140 P CB 0.100 31.804 31.700 0.006 0.000 0.775 141 D N -2.237 118.173 120.400 0.017 0.000 2.363 141 D HA 0.120 5.528 4.640 1.282 0.000 0.214 141 D C 0.759 177.063 176.300 0.007 0.000 1.093 141 D CA 0.410 54.420 54.000 0.017 0.000 0.837 141 D CB 0.236 41.054 40.800 0.031 0.000 0.948 141 D HN 0.118 nan 8.370 nan 0.000 0.507 142 M N 0.000 119.603 119.600 0.005 0.000 2.572 142 M HA 0.000 5.249 4.480 1.282 0.000 0.227 142 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 142 M CB 0.000 32.600 32.600 0.001 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411