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 3n2s_1_D DATA FIRST_RESID 3 DATA SEQUENCE NTIETILNHR SIRSFTDQLL TAEEIDTLVK SAQAASTSSY VQAYSIIGVS DATA SEQUENCE DPEKKRELSV LAGNQPYVEK NGHFFVFCAD LYRHQQLAEE KGEHISELLE DATA SEQUENCE NTEXFXVSLI DAALAAQNXS IAAESXGLGI CYIGGIRNEL DKVTEVLQTP DATA SEQUENCE DHVLPLFGLA VGHPANLSGK KPRLPKQAVY HENTYNVNTD DFRHTXNTYD DATA SEQUENCE KTISDYYRER TNGKREETWS DQILNFXKQK PRTYLNDYVK EKGFNKN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 T N 2.362 116.914 114.554 -0.003 0.000 2.708 4 T HA -0.062 4.288 4.350 0.000 0.000 0.266 4 T C 1.738 176.434 174.700 -0.007 0.000 1.037 4 T CA 1.423 63.520 62.100 -0.005 0.000 1.146 4 T CB -0.262 68.601 68.868 -0.008 0.000 0.865 4 T HN 0.526 nan 8.240 nan 0.000 0.435 5 I N 0.895 121.457 120.570 -0.012 0.000 2.286 5 I HA -0.156 4.014 4.170 0.000 0.000 0.248 5 I C 2.656 178.766 176.117 -0.012 0.000 1.115 5 I CA 1.335 62.624 61.300 -0.018 0.000 1.392 5 I CB -0.407 37.578 38.000 -0.024 0.000 1.065 5 I HN 0.324 nan 8.210 nan 0.000 0.418 6 E N 0.287 120.482 120.200 -0.007 0.000 2.077 6 E HA -0.192 4.158 4.350 0.000 0.000 0.193 6 E C 2.165 178.769 176.600 0.007 0.000 0.989 6 E CA 1.890 58.289 56.400 -0.002 0.000 0.800 6 E CB -0.133 29.566 29.700 -0.001 0.000 0.746 6 E HN 0.471 nan 8.360 nan 0.000 0.452 7 T N 1.366 115.927 114.554 0.011 0.000 2.708 7 T HA -0.139 4.211 4.350 0.000 0.000 0.266 7 T C 1.996 176.717 174.700 0.035 0.000 1.037 7 T CA 0.963 63.077 62.100 0.023 0.000 1.146 7 T CB -0.223 68.657 68.868 0.021 0.000 0.865 7 T HN 0.100 nan 8.240 nan 0.000 0.435 8 I N 0.846 121.426 120.570 0.018 0.000 2.127 8 I HA -0.170 4.000 4.170 0.000 0.000 0.241 8 I C 2.212 178.348 176.117 0.031 0.000 1.075 8 I CA 1.416 62.725 61.300 0.014 0.000 1.334 8 I CB -0.404 37.586 38.000 -0.017 0.000 1.040 8 I HN 0.194 nan 8.210 nan 0.000 0.405 9 L N 0.193 121.424 121.223 0.013 0.000 2.275 9 L HA -0.162 4.178 4.340 0.000 0.000 0.215 9 L C 2.160 179.045 176.870 0.025 0.000 1.119 9 L CA 0.935 55.780 54.840 0.009 0.000 0.790 9 L CB -0.711 41.340 42.059 -0.013 0.000 0.919 9 L HN 0.415 nan 8.230 nan 0.000 0.443 10 N N -0.612 118.108 118.700 0.033 0.000 2.467 10 N HA -0.150 4.591 4.740 0.000 0.000 0.184 10 N C 0.803 176.328 175.510 0.026 0.000 1.106 10 N CA -0.144 52.920 53.050 0.023 0.000 0.892 10 N CB 0.152 38.649 38.487 0.018 0.000 0.969 10 N HN 0.370 nan 8.380 nan 0.000 0.454 11 H N 1.990 121.057 119.070 -0.006 0.000 3.064 11 H HA -0.058 4.498 4.556 0.000 0.000 0.329 11 H C -0.253 175.076 175.328 0.002 0.000 1.020 11 H CA 0.696 56.746 56.048 0.002 0.000 1.402 11 H CB 0.514 30.277 29.762 0.001 0.000 1.379 11 H HN 0.236 nan 8.280 nan 0.000 0.594 12 R N 2.967 122.882 120.500 -0.975 0.000 2.643 12 R HA 0.217 4.557 4.340 0.000 0.000 0.269 12 R C -1.500 174.391 176.300 -0.682 0.000 1.037 12 R CA -0.845 54.776 56.100 -0.798 0.000 0.894 12 R CB 0.513 30.641 30.300 -0.287 0.000 1.238 12 R HN 0.484 nan 8.270 nan 0.000 0.459 13 S N 2.800 118.289 115.700 -0.352 0.000 2.533 13 S HA 0.276 4.746 4.470 0.000 0.000 0.282 13 S C 0.399 174.918 174.600 -0.134 0.000 1.304 13 S CA -0.320 57.842 58.200 -0.064 0.000 1.063 13 S CB 0.110 63.333 63.200 0.039 0.000 0.881 13 S HN 0.352 nan 8.310 nan 0.000 0.493 14 I N 3.901 124.401 120.570 -0.118 0.000 2.336 14 I HA 0.332 4.502 4.170 0.000 0.000 0.292 14 I C 1.043 176.838 176.117 -0.536 0.000 0.991 14 I CA -0.046 61.065 61.300 -0.315 0.000 1.227 14 I CB 1.305 39.127 38.000 -0.297 0.000 1.366 14 I HN 0.710 nan 8.210 nan 0.000 0.466 15 R N 2.586 122.708 120.500 -0.629 0.000 2.535 15 R HA 0.175 4.516 4.340 0.000 0.000 0.323 15 R C 0.171 176.156 176.300 -0.525 0.000 0.979 15 R CA 0.002 55.618 56.100 -0.807 0.000 1.120 15 R CB 0.828 30.485 30.300 -1.071 0.000 1.306 15 R HN 0.507 nan 8.270 nan 0.000 0.540 16 S N 0.775 116.115 115.700 -0.600 0.000 2.774 16 S HA 0.529 4.999 4.470 0.000 0.000 0.297 16 S C -1.180 173.186 174.600 -0.390 0.000 1.143 16 S CA -0.645 57.366 58.200 -0.316 0.000 1.090 16 S CB 0.272 63.369 63.200 -0.172 0.000 1.019 16 S HN 0.050 nan 8.310 nan 0.000 0.482 17 F N 1.856 121.857 119.950 0.086 0.000 2.575 17 F HA 0.560 5.087 4.527 0.000 0.000 0.330 17 F C 1.259 177.117 175.800 0.098 0.000 1.056 17 F CA -0.692 57.369 58.000 0.102 0.000 0.964 17 F CB 1.531 40.607 39.000 0.126 0.000 1.258 17 F HN 0.516 nan 8.300 nan 0.000 0.484 18 T N -2.710 112.039 114.554 0.325 0.000 2.788 18 T HA 0.160 4.510 4.350 0.000 0.000 0.280 18 T C 0.588 175.402 174.700 0.189 0.000 0.984 18 T CA -0.396 61.824 62.100 0.199 0.000 0.972 18 T CB 0.732 69.691 68.868 0.151 0.000 1.039 18 T HN 0.620 nan 8.240 nan 0.000 0.530 19 D N -1.353 119.118 120.400 0.118 0.000 2.349 19 D HA -0.043 4.597 4.640 0.000 0.000 0.224 19 D C 0.708 177.058 176.300 0.083 0.000 1.029 19 D CA 0.059 54.115 54.000 0.094 0.000 0.879 19 D CB -0.497 40.340 40.800 0.062 0.000 0.906 19 D HN 0.718 nan 8.370 nan 0.000 0.528 20 Q N 0.913 120.767 119.800 0.090 0.000 2.263 20 Q HA 0.162 4.502 4.340 0.000 0.000 0.270 20 Q C -0.184 175.911 176.000 0.158 0.000 1.104 20 Q CA -0.247 55.597 55.803 0.068 0.000 0.909 20 Q CB 0.411 29.094 28.738 -0.092 0.000 1.214 20 Q HN 0.286 nan 8.270 nan 0.000 0.400 21 L N 3.945 125.229 121.223 0.102 0.000 2.464 21 L HA 0.199 4.540 4.340 0.000 0.000 0.264 21 L C 0.355 177.294 176.870 0.115 0.000 1.199 21 L CA -0.512 54.384 54.840 0.094 0.000 0.818 21 L CB 0.296 42.390 42.059 0.057 0.000 1.102 21 L HN 0.533 nan 8.230 nan 0.000 0.473 22 L N 1.042 122.307 121.223 0.070 0.000 2.439 22 L HA 0.164 4.505 4.340 0.000 0.000 0.269 22 L C 0.852 177.727 176.870 0.008 0.000 1.179 22 L CA -0.328 54.537 54.840 0.042 0.000 0.828 22 L CB 0.792 42.842 42.059 -0.016 0.000 1.106 22 L HN 0.727 nan 8.230 nan 0.000 0.467 23 T N -0.888 113.682 114.554 0.027 0.000 2.828 23 T HA 0.314 4.664 4.350 0.000 0.000 0.290 23 T C 1.143 175.826 174.700 -0.028 0.000 1.019 23 T CA -0.173 61.931 62.100 0.008 0.000 1.031 23 T CB 1.500 70.386 68.868 0.029 0.000 1.001 23 T HN 0.651 nan 8.240 nan 0.000 0.531 24 A N 0.040 122.844 122.820 -0.027 0.000 1.933 24 A HA -0.075 4.246 4.320 0.000 0.000 0.218 24 A C 2.294 179.869 177.584 -0.015 0.000 1.175 24 A CA 1.793 53.809 52.037 -0.035 0.000 0.628 24 A CB -1.073 17.915 19.000 -0.020 0.000 0.814 24 A HN 1.034 nan 8.150 nan 0.000 0.444 25 E N -0.159 120.041 120.200 0.000 0.000 2.072 25 E HA -0.219 4.131 4.350 0.000 0.000 0.191 25 E C 1.883 178.492 176.600 0.015 0.000 0.985 25 E CA 1.332 57.738 56.400 0.010 0.000 0.801 25 E CB -0.115 29.595 29.700 0.015 0.000 0.750 25 E HN 0.760 nan 8.360 nan 0.000 0.452 26 E N 0.346 120.555 120.200 0.016 0.000 2.047 26 E HA -0.170 4.180 4.350 0.000 0.000 0.191 26 E C 2.219 178.840 176.600 0.035 0.000 0.987 26 E CA 1.223 57.637 56.400 0.024 0.000 0.799 26 E CB -0.068 29.648 29.700 0.027 0.000 0.752 26 E HN 0.335 nan 8.360 nan 0.000 0.449 27 I N 1.188 121.770 120.570 0.020 0.000 2.208 27 I HA -0.285 3.885 4.170 0.000 0.000 0.245 27 I C 2.272 178.434 176.117 0.075 0.000 1.097 27 I CA 1.414 62.752 61.300 0.064 0.000 1.363 27 I CB -0.221 37.706 38.000 -0.122 0.000 1.051 27 I HN 0.108 nan 8.210 nan 0.000 0.413 28 D N 0.353 120.773 120.400 0.034 0.000 2.104 28 D HA -0.189 4.451 4.640 0.000 0.000 0.194 28 D C 2.075 178.396 176.300 0.034 0.000 0.994 28 D CA 1.871 55.892 54.000 0.035 0.000 0.830 28 D CB 0.073 40.886 40.800 0.022 0.000 0.959 28 D HN 0.156 nan 8.370 nan 0.000 0.452 29 T N 0.082 114.652 114.554 0.026 0.000 2.746 29 T HA -0.116 4.234 4.350 0.000 0.000 0.267 29 T C 2.020 176.725 174.700 0.009 0.000 1.039 29 T CA 0.926 63.037 62.100 0.019 0.000 1.142 29 T CB -0.324 68.554 68.868 0.017 0.000 0.866 29 T HN 0.155 nan 8.240 nan 0.000 0.444 30 L N 0.598 121.822 121.223 0.001 0.000 2.017 30 L HA -0.102 4.238 4.340 0.000 0.000 0.208 30 L C 2.677 179.509 176.870 -0.064 0.000 1.073 30 L CA 1.008 55.814 54.840 -0.057 0.000 0.745 30 L CB -0.726 41.266 42.059 -0.111 0.000 0.894 30 L HN 0.155 nan 8.230 nan 0.000 0.432 31 V N -0.482 119.427 119.914 -0.009 0.000 2.295 31 V HA -0.245 3.875 4.120 0.000 0.000 0.246 31 V C 2.570 178.695 176.094 0.052 0.000 1.049 31 V CA 1.501 63.818 62.300 0.028 0.000 1.024 31 V CB -0.502 31.368 31.823 0.079 0.000 0.648 31 V HN 0.344 nan 8.190 nan 0.000 0.447 32 K N 0.412 120.839 120.400 0.045 0.000 2.097 32 K HA -0.081 4.239 4.320 0.000 0.000 0.206 32 K C 2.411 179.039 176.600 0.047 0.000 1.049 32 K CA 1.549 57.867 56.287 0.051 0.000 0.933 32 K CB -0.919 31.604 32.500 0.039 0.000 0.717 32 K HN 0.451 nan 8.250 nan 0.000 0.442 33 S N 0.886 116.602 115.700 0.026 0.000 2.356 33 S HA -0.120 4.350 4.470 0.000 0.000 0.223 33 S C 2.064 176.676 174.600 0.020 0.000 1.032 33 S CA 1.210 59.419 58.200 0.015 0.000 1.005 33 S CB -0.296 62.900 63.200 -0.007 0.000 0.867 33 S HN 0.448 nan 8.310 nan 0.000 0.449 34 A N 1.500 124.336 122.820 0.027 0.000 1.883 34 A HA -0.203 4.117 4.320 0.000 0.000 0.217 34 A C 2.085 179.716 177.584 0.079 0.000 1.186 34 A CA 1.550 53.615 52.037 0.047 0.000 0.624 34 A CB -0.729 18.343 19.000 0.121 0.000 0.822 34 A HN 0.553 nan 8.150 nan 0.000 0.444 35 Q N -0.849 119.040 119.800 0.149 0.000 2.226 35 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 35 Q C 2.213 178.317 176.000 0.173 0.000 0.975 35 Q CA 1.090 57.033 55.803 0.232 0.000 0.866 35 Q CB -0.365 28.489 28.738 0.194 0.000 0.915 35 Q HN 0.699 nan 8.270 nan 0.000 0.440 36 A N 1.071 123.953 122.820 0.103 0.000 2.172 36 A HA 0.145 4.465 4.320 0.000 0.000 0.216 36 A C 1.142 178.765 177.584 0.065 0.000 1.154 36 A CA 0.600 52.684 52.037 0.078 0.000 0.701 36 A CB -0.373 18.656 19.000 0.048 0.000 0.789 36 A HN 0.336 nan 8.150 nan 0.000 0.465 37 A N 0.045 122.899 122.820 0.056 0.000 2.448 37 A HA 0.458 4.778 4.320 0.000 0.000 0.239 37 A C 0.859 178.481 177.584 0.062 0.000 1.080 37 A CA 0.025 52.079 52.037 0.029 0.000 0.779 37 A CB -0.096 18.893 19.000 -0.019 0.000 1.026 37 A HN 0.395 nan 8.150 nan 0.000 0.499 38 S N -0.269 115.454 115.700 0.040 0.000 2.569 38 S HA 0.396 4.866 4.470 0.000 0.000 0.274 38 S C 0.436 175.090 174.600 0.090 0.000 1.353 38 S CA 0.630 58.861 58.200 0.051 0.000 1.023 38 S CB 0.552 63.766 63.200 0.023 0.000 0.876 38 S HN 1.040 nan 8.310 nan 0.000 0.540 39 T N 1.243 115.868 114.554 0.119 0.000 3.071 39 T HA 0.343 4.693 4.350 0.000 0.000 0.311 39 T C -0.646 174.137 174.700 0.140 0.000 1.042 39 T CA -0.698 61.505 62.100 0.171 0.000 1.028 39 T CB 0.684 69.719 68.868 0.277 0.000 1.068 39 T HN 0.421 nan 8.240 nan 0.000 0.451 40 S N 3.557 119.325 115.700 0.114 0.000 2.596 40 S HA 0.164 4.634 4.470 0.000 0.000 0.298 40 S C 1.098 175.761 174.600 0.105 0.000 1.255 40 S CA 0.448 58.699 58.200 0.085 0.000 1.083 40 S CB 0.102 63.342 63.200 0.066 0.000 0.837 40 S HN 1.085 nan 8.310 nan 0.000 0.499 41 S N 2.436 118.193 115.700 0.095 0.000 3.473 41 S HA -0.239 4.231 4.470 0.000 0.000 0.339 41 S C 0.382 175.114 174.600 0.220 0.000 1.148 41 S CA 0.972 59.241 58.200 0.115 0.000 0.969 41 S CB -1.636 61.614 63.200 0.082 0.000 0.936 41 S HN 0.958 nan 8.310 nan 0.000 0.530 42 Y N -2.563 117.769 120.300 0.054 0.000 4.753 42 Y HA -0.351 4.199 4.550 0.000 0.000 0.232 42 Y C 1.393 177.342 175.900 0.082 0.000 1.029 42 Y CA 1.358 59.496 58.100 0.063 0.000 1.996 42 Y CB -1.899 36.589 38.460 0.046 0.000 1.602 42 Y HN 0.736 nan 8.280 nan 0.000 0.621 43 V N -1.424 118.617 119.914 0.211 0.000 2.626 43 V HA -0.151 3.969 4.120 0.000 0.000 0.252 43 V C 1.454 177.677 176.094 0.214 0.000 1.067 43 V CA 1.921 64.325 62.300 0.174 0.000 1.081 43 V CB -0.563 31.299 31.823 0.065 0.000 0.686 43 V HN 0.547 nan 8.190 nan 0.000 0.468 44 Q N -0.011 119.901 119.800 0.186 0.000 2.443 44 Q HA -0.221 4.119 4.340 0.000 0.000 0.337 44 Q C 0.685 176.666 176.000 -0.032 0.000 1.401 44 Q CA 0.434 56.292 55.803 0.091 0.000 0.943 44 Q CB -1.861 26.831 28.738 -0.076 0.000 1.177 44 Q HN 1.034 nan 8.270 nan 0.000 0.394 45 A N 1.091 124.027 122.820 0.194 0.000 2.958 45 A HA 0.364 4.684 4.320 0.000 0.000 0.247 45 A C -0.296 177.460 177.584 0.286 0.000 1.679 45 A CA 0.235 52.394 52.037 0.202 0.000 1.345 45 A CB -0.737 18.302 19.000 0.064 0.000 1.013 45 A HN 0.511 nan 8.150 nan 0.000 0.641 46 Y N -3.907 116.505 120.300 0.187 0.000 2.670 46 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 46 Y C -0.403 175.561 175.900 0.107 0.000 1.185 46 Y CA -1.361 56.827 58.100 0.145 0.000 1.053 46 Y CB 0.587 39.138 38.460 0.151 0.000 1.298 46 Y HN -0.080 nan 8.280 nan 0.000 0.459 47 S N 0.929 116.740 115.700 0.184 0.000 2.564 47 S HA 0.749 5.219 4.470 0.000 0.000 0.274 47 S C -1.428 173.177 174.600 0.008 0.000 1.124 47 S CA -0.797 57.443 58.200 0.066 0.000 0.869 47 S CB 1.500 64.717 63.200 0.029 0.000 1.105 47 S HN 0.586 nan 8.310 nan 0.000 0.472 48 I N 2.559 123.078 120.570 -0.085 0.000 2.418 48 I HA 0.469 4.639 4.170 0.000 0.000 0.287 48 I C -1.068 174.961 176.117 -0.147 0.000 1.008 48 I CA -0.423 60.701 61.300 -0.293 0.000 1.104 48 I CB 1.450 39.222 38.000 -0.379 0.000 1.264 48 I HN 0.439 nan 8.210 nan 0.000 0.438 49 I N 5.399 125.868 120.570 -0.168 0.000 2.312 49 I HA 0.360 4.530 4.170 0.000 0.000 0.290 49 I C 0.767 176.797 176.117 -0.146 0.000 1.008 49 I CA -0.364 60.871 61.300 -0.109 0.000 1.226 49 I CB 1.429 39.375 38.000 -0.091 0.000 1.371 49 I HN 0.657 nan 8.210 nan 0.000 0.468 50 G N 6.353 115.088 108.800 -0.107 0.000 2.356 50 G HA2 0.451 4.411 3.960 0.000 0.000 0.300 50 G HA3 0.451 4.411 3.960 0.000 0.000 0.300 50 G C -0.323 174.378 174.900 -0.331 0.000 1.107 50 G CA -0.246 44.701 45.100 -0.255 0.000 0.960 50 G HN 0.387 nan 8.290 nan 0.000 0.418 51 V N 2.974 122.575 119.914 -0.521 0.000 2.334 51 V HA 0.250 4.370 4.120 0.000 0.000 0.267 51 V C 1.003 176.897 176.094 -0.332 0.000 1.040 51 V CA 0.147 62.287 62.300 -0.266 0.000 0.866 51 V CB 0.861 32.661 31.823 -0.038 0.000 1.019 51 V HN 0.889 nan 8.190 nan 0.000 0.468 52 S N 1.415 117.025 115.700 -0.150 0.000 2.520 52 S HA 0.083 4.554 4.470 0.000 0.000 0.219 52 S C 0.551 175.137 174.600 -0.023 0.000 1.028 52 S CA -0.235 57.939 58.200 -0.044 0.000 0.921 52 S CB 0.056 63.303 63.200 0.079 0.000 0.844 52 S HN 0.654 nan 8.310 nan 0.000 0.495 53 D N 4.043 124.426 120.400 -0.028 0.000 2.389 53 D HA 0.227 4.867 4.640 0.000 0.000 0.263 53 D C -1.599 174.686 176.300 -0.026 0.000 1.255 53 D CA -1.819 52.169 54.000 -0.019 0.000 0.914 53 D CB 1.194 41.983 40.800 -0.017 0.000 1.116 53 D HN 0.036 nan 8.370 nan 0.000 0.502 54 P HA -0.172 nan 4.420 nan 0.000 0.216 54 P C 1.161 178.441 177.300 -0.032 0.000 1.150 54 P CA 0.801 63.886 63.100 -0.025 0.000 0.843 54 P CB 0.258 31.949 31.700 -0.015 0.000 0.787 55 E N 0.174 120.359 120.200 -0.026 0.000 2.077 55 E HA -0.191 4.159 4.350 0.000 0.000 0.193 55 E C 1.752 178.332 176.600 -0.033 0.000 0.989 55 E CA 1.309 57.693 56.400 -0.027 0.000 0.800 55 E CB -0.156 29.532 29.700 -0.019 0.000 0.746 55 E HN 0.249 nan 8.360 nan 0.000 0.452 56 K N 0.300 120.682 120.400 -0.029 0.000 2.103 56 K HA -0.083 4.237 4.320 0.000 0.000 0.204 56 K C 2.271 178.844 176.600 -0.045 0.000 1.052 56 K CA 0.914 57.185 56.287 -0.026 0.000 0.945 56 K CB 0.021 32.513 32.500 -0.014 0.000 0.722 56 K HN -0.004 nan 8.250 nan 0.000 0.443 57 K N 0.618 120.979 120.400 -0.065 0.000 2.057 57 K HA -0.141 4.179 4.320 0.000 0.000 0.207 57 K C 2.257 178.763 176.600 -0.156 0.000 1.049 57 K CA 1.024 57.233 56.287 -0.129 0.000 0.931 57 K CB -0.057 32.372 32.500 -0.118 0.000 0.714 57 K HN 0.074 nan 8.250 nan 0.000 0.440 58 R N 1.619 122.059 120.500 -0.101 0.000 2.073 58 R HA -0.157 4.183 4.340 0.000 0.000 0.234 58 R C 1.840 178.087 176.300 -0.088 0.000 1.134 58 R CA 1.680 57.726 56.100 -0.091 0.000 0.952 58 R CB -0.020 30.244 30.300 -0.059 0.000 0.850 58 R HN 0.259 nan 8.270 nan 0.000 0.433 59 E N 0.444 120.603 120.200 -0.067 0.000 2.058 59 E HA -0.213 4.138 4.350 0.000 0.000 0.194 59 E C 2.139 178.701 176.600 -0.063 0.000 0.997 59 E CA 1.485 57.853 56.400 -0.053 0.000 0.801 59 E CB -0.147 29.533 29.700 -0.034 0.000 0.746 59 E HN 0.340 nan 8.360 nan 0.000 0.450 60 L N 1.060 122.237 121.223 -0.077 0.000 2.083 60 L HA -0.185 4.155 4.340 0.000 0.000 0.209 60 L C 2.754 179.536 176.870 -0.146 0.000 1.083 60 L CA 1.288 56.080 54.840 -0.080 0.000 0.752 60 L CB -0.577 41.447 42.059 -0.059 0.000 0.899 60 L HN 0.203 nan 8.230 nan 0.000 0.433 61 S N -0.733 114.840 115.700 -0.212 0.000 2.382 61 S HA -0.139 4.332 4.470 0.000 0.000 0.228 61 S C 1.918 176.434 174.600 -0.140 0.000 1.027 61 S CA 1.193 59.259 58.200 -0.223 0.000 0.991 61 S CB -0.806 62.254 63.200 -0.232 0.000 0.823 61 S HN 0.166 nan 8.310 nan 0.000 0.469 62 V N 2.439 122.293 119.914 -0.101 0.000 2.270 62 V HA -0.103 4.017 4.120 0.000 0.000 0.245 62 V C 2.602 178.664 176.094 -0.053 0.000 1.043 62 V CA 1.860 64.118 62.300 -0.069 0.000 1.014 62 V CB -0.930 30.859 31.823 -0.056 0.000 0.645 62 V HN 0.462 nan 8.190 nan 0.000 0.447 63 L N 0.415 121.610 121.223 -0.046 0.000 2.127 63 L HA -0.140 4.200 4.340 0.000 0.000 0.211 63 L C 2.457 179.323 176.870 -0.006 0.000 1.089 63 L CA 1.471 56.295 54.840 -0.026 0.000 0.757 63 L CB -0.717 41.333 42.059 -0.014 0.000 0.899 63 L HN 0.364 nan 8.230 nan 0.000 0.434 64 A N -0.236 122.576 122.820 -0.013 0.000 2.235 64 A HA 0.273 4.593 4.320 0.000 0.000 0.208 64 A C 1.563 179.151 177.584 0.006 0.000 1.172 64 A CA 0.781 52.827 52.037 0.015 0.000 0.786 64 A CB -0.521 18.479 19.000 0.000 0.000 0.804 64 A HN 0.547 nan 8.150 nan 0.000 0.479 65 G N -0.211 108.580 108.800 -0.015 0.000 2.215 65 G HA2 -0.177 3.783 3.960 0.000 0.000 0.198 65 G HA3 -0.177 3.783 3.960 0.000 0.000 0.198 65 G C -0.077 174.803 174.900 -0.034 0.000 1.047 65 G CA -0.132 44.963 45.100 -0.010 0.000 0.747 65 G HN 0.707 nan 8.290 nan 0.000 0.495 66 N N -0.648 118.013 118.700 -0.065 0.000 2.708 66 N HA -0.149 4.591 4.740 0.000 0.000 0.255 66 N C 0.038 175.471 175.510 -0.128 0.000 1.046 66 N CA 1.619 54.619 53.050 -0.084 0.000 0.715 66 N CB -0.715 37.743 38.487 -0.050 0.000 0.895 66 N HN 0.878 nan 8.380 nan 0.000 0.545 67 Q N 0.347 120.007 119.800 -0.234 0.000 2.430 67 Q HA 0.201 4.541 4.340 0.000 0.000 0.245 67 Q C -1.342 174.311 176.000 -0.579 0.000 1.021 67 Q CA -1.649 53.851 55.803 -0.505 0.000 0.867 67 Q CB 1.329 29.715 28.738 -0.587 0.000 1.210 67 Q HN 0.177 nan 8.270 nan 0.000 0.487 68 P HA -0.201 nan 4.420 nan 0.000 0.220 68 P C 0.567 177.810 177.300 -0.095 0.000 1.148 68 P CA 1.315 64.317 63.100 -0.162 0.000 0.803 68 P CB -0.039 31.662 31.700 0.003 0.000 0.782 69 Y N -1.874 118.471 120.300 0.074 0.000 2.616 69 Y HA 0.082 4.633 4.550 0.000 0.000 0.296 69 Y C 1.968 177.931 175.900 0.105 0.000 1.154 69 Y CA -0.162 58.046 58.100 0.180 0.000 1.325 69 Y CB -1.692 36.918 38.460 0.250 0.000 1.007 69 Y HN -0.292 nan 8.280 nan 0.000 0.542 70 V N 0.557 120.319 119.914 -0.254 0.000 2.591 70 V HA -0.174 3.946 4.120 0.000 0.000 0.249 70 V C 2.378 178.189 176.094 -0.472 0.000 1.053 70 V CA 2.050 64.020 62.300 -0.549 0.000 1.068 70 V CB -0.103 31.295 31.823 -0.708 0.000 0.689 70 V HN 0.508 nan 8.190 nan 0.000 0.462 71 E N 0.085 120.139 120.200 -0.243 0.000 2.057 71 E HA -0.030 4.320 4.350 0.000 0.000 0.190 71 E C 0.494 177.070 176.600 -0.040 0.000 0.969 71 E CA 0.304 56.617 56.400 -0.146 0.000 0.812 71 E CB 0.368 30.001 29.700 -0.112 0.000 0.777 71 E HN 0.285 nan 8.360 nan 0.000 0.455 72 K N 2.590 123.014 120.400 0.039 0.000 2.206 72 K HA 0.184 4.504 4.320 0.000 0.000 0.268 72 K C -0.774 175.955 176.600 0.215 0.000 1.111 72 K CA -0.177 56.181 56.287 0.119 0.000 0.955 72 K CB 0.337 32.922 32.500 0.142 0.000 1.406 72 K HN 0.274 nan 8.250 nan 0.000 0.427 73 N N -1.664 117.087 118.700 0.085 0.000 3.308 73 N HA 0.207 4.948 4.740 0.000 0.000 0.276 73 N C 0.711 176.165 175.510 -0.093 0.000 1.533 73 N CA -0.725 52.249 53.050 -0.126 0.000 0.878 73 N CB 0.067 38.388 38.487 -0.277 0.000 1.566 73 N HN 0.087 nan 8.380 nan 0.000 0.546 74 G N -2.164 106.527 108.800 -0.180 0.000 2.494 74 G HA2 0.052 4.012 3.960 0.000 0.000 0.216 74 G HA3 0.052 4.012 3.960 0.000 0.000 0.216 74 G C -0.138 174.799 174.900 0.062 0.000 1.140 74 G CA 0.768 45.858 45.100 -0.017 0.000 0.801 74 G HN 0.775 nan 8.290 nan 0.000 0.536 75 H N -2.447 116.549 119.070 -0.124 0.000 3.057 75 H HA 0.223 4.779 4.556 0.000 0.000 0.308 75 H C -2.225 173.036 175.328 -0.111 0.000 1.276 75 H CA -0.814 55.121 56.048 -0.188 0.000 1.325 75 H CB 1.509 31.054 29.762 -0.362 0.000 1.963 75 H HN -0.050 nan 8.280 nan 0.000 0.524 76 F N 4.893 124.451 119.950 -0.654 0.000 2.403 76 F HA 0.443 4.970 4.527 0.000 0.000 0.355 76 F C -1.616 173.880 175.800 -0.505 0.000 1.119 76 F CA -0.590 57.185 58.000 -0.375 0.000 1.007 76 F CB 0.301 39.173 39.000 -0.213 0.000 1.194 76 F HN 0.277 nan 8.300 nan 0.000 0.443 77 F N 5.171 124.778 119.950 -0.572 0.000 2.404 77 F HA 0.596 5.123 4.527 0.000 0.000 0.339 77 F C -0.299 175.105 175.800 -0.661 0.000 1.105 77 F CA -0.991 56.720 58.000 -0.481 0.000 1.087 77 F CB 1.512 40.390 39.000 -0.204 0.000 1.143 77 F HN 0.040 nan 8.300 nan 0.000 0.491 78 V N 4.275 123.980 119.914 -0.349 0.000 2.378 78 V HA 0.305 4.425 4.120 0.000 0.000 0.288 78 V C -0.526 175.381 176.094 -0.310 0.000 1.016 78 V CA -0.935 61.195 62.300 -0.284 0.000 0.840 78 V CB 1.038 32.752 31.823 -0.182 0.000 0.994 78 V HN 0.483 nan 8.190 nan 0.000 0.431 79 F N 3.366 123.116 119.950 -0.333 0.000 2.411 79 F HA 0.494 5.021 4.527 0.000 0.000 0.350 79 F C 0.567 176.146 175.800 -0.368 0.000 1.114 79 F CA -0.080 57.691 58.000 -0.381 0.000 1.135 79 F CB 0.965 39.563 39.000 -0.671 0.000 1.120 79 F HN 0.404 nan 8.300 nan 0.000 0.495 80 C N 2.661 121.934 119.300 -0.046 0.000 2.507 80 C HA 0.794 5.255 4.460 0.000 0.000 0.319 80 C C 0.278 175.322 174.990 0.089 0.000 1.208 80 C CA -1.244 57.771 59.018 -0.006 0.000 1.619 80 C CB 0.930 28.683 27.740 0.022 0.000 2.230 80 C HN 0.931 nan 8.230 nan 0.000 0.492 81 A N 1.869 124.716 122.820 0.046 0.000 2.450 81 A HA 0.500 4.820 4.320 0.000 0.000 0.255 81 A C -0.249 177.511 177.584 0.293 0.000 1.096 81 A CA 0.457 52.567 52.037 0.122 0.000 0.778 81 A CB 0.103 19.038 19.000 -0.109 0.000 1.031 81 A HN 0.878 nan 8.150 nan 0.000 0.494 82 D N 2.695 123.308 120.400 0.355 0.000 2.476 82 D HA 0.396 5.036 4.640 0.000 0.000 0.251 82 D C -0.200 176.343 176.300 0.405 0.000 1.291 82 D CA -0.275 53.950 54.000 0.375 0.000 0.939 82 D CB 0.977 41.924 40.800 0.245 0.000 1.221 82 D HN 0.376 nan 8.370 nan 0.000 0.567 83 L N 3.593 125.058 121.223 0.405 0.000 2.766 83 L HA 0.145 4.485 4.340 0.000 0.000 0.242 83 L C 1.486 178.505 176.870 0.248 0.000 1.136 83 L CA -0.357 54.645 54.840 0.271 0.000 0.933 83 L CB 0.115 42.163 42.059 -0.018 0.000 1.241 83 L HN 0.429 nan 8.230 nan 0.000 0.522 84 Y N 1.310 121.715 120.300 0.175 0.000 2.200 84 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 84 Y C 2.788 178.695 175.900 0.013 0.000 1.137 84 Y CA 1.639 59.799 58.100 0.100 0.000 1.163 84 Y CB 0.055 38.590 38.460 0.125 0.000 0.988 84 Y HN 0.058 nan 8.280 nan 0.000 0.518 85 R N -0.709 119.796 120.500 0.008 0.000 2.096 85 R HA -0.249 4.091 4.340 0.000 0.000 0.240 85 R C 1.865 177.918 176.300 -0.412 0.000 1.139 85 R CA 2.459 58.400 56.100 -0.265 0.000 0.952 85 R CB -0.497 29.597 30.300 -0.344 0.000 0.854 85 R HN 0.532 nan 8.270 nan 0.000 0.436 86 H N -0.706 118.282 119.070 -0.136 0.000 2.357 86 H HA -0.087 4.469 4.556 0.000 0.000 0.301 86 H C 2.104 177.308 175.328 -0.206 0.000 1.082 86 H CA 1.563 57.522 56.048 -0.148 0.000 1.342 86 H CB -0.259 29.436 29.762 -0.112 0.000 1.389 86 H HN 0.328 nan 8.280 nan 0.000 0.511 87 Q N 0.966 120.668 119.800 -0.164 0.000 2.050 87 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 87 Q C 2.399 178.241 176.000 -0.264 0.000 0.980 87 Q CA 1.818 57.461 55.803 -0.266 0.000 0.840 87 Q CB -0.016 28.503 28.738 -0.365 0.000 0.898 87 Q HN 0.584 nan 8.270 nan 0.000 0.424 88 Q N -0.495 119.087 119.800 -0.363 0.000 2.079 88 Q HA -0.131 4.210 4.340 0.000 0.000 0.200 88 Q C 2.056 177.923 176.000 -0.222 0.000 0.974 88 Q CA 1.366 56.963 55.803 -0.343 0.000 0.840 88 Q CB -0.060 28.372 28.738 -0.510 0.000 0.898 88 Q HN 0.511 nan 8.270 nan 0.000 0.430 89 L N -0.059 121.037 121.223 -0.211 0.000 2.056 89 L HA -0.163 4.177 4.340 0.000 0.000 0.207 89 L C 2.544 179.345 176.870 -0.116 0.000 1.078 89 L CA 0.991 55.738 54.840 -0.154 0.000 0.749 89 L CB -0.574 41.388 42.059 -0.162 0.000 0.901 89 L HN 0.290 nan 8.230 nan 0.000 0.433 90 A N -0.056 122.693 122.820 -0.118 0.000 1.877 90 A HA -0.245 4.076 4.320 0.000 0.000 0.216 90 A C 2.146 179.681 177.584 -0.081 0.000 1.186 90 A CA 1.801 53.781 52.037 -0.094 0.000 0.620 90 A CB -0.507 18.423 19.000 -0.117 0.000 0.822 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 E N -0.537 119.604 120.200 -0.098 0.000 2.058 91 E HA -0.240 4.111 4.350 0.000 0.000 0.194 91 E C 1.997 178.564 176.600 -0.054 0.000 0.997 91 E CA 1.548 57.907 56.400 -0.069 0.000 0.801 91 E CB -0.189 29.463 29.700 -0.081 0.000 0.746 91 E HN 0.730 nan 8.360 nan 0.000 0.450 92 E N 0.291 120.449 120.200 -0.069 0.000 2.265 92 E HA -0.149 4.201 4.350 0.000 0.000 0.196 92 E C 1.391 177.965 176.600 -0.043 0.000 0.996 92 E CA 0.901 57.267 56.400 -0.056 0.000 0.832 92 E CB 0.167 29.825 29.700 -0.069 0.000 0.756 92 E HN 0.067 nan 8.360 nan 0.000 0.491 93 K N -1.389 118.985 120.400 -0.043 0.000 2.367 93 K HA 0.132 4.452 4.320 0.000 0.000 0.194 93 K C 0.798 177.386 176.600 -0.019 0.000 1.027 93 K CA 0.467 56.735 56.287 -0.031 0.000 1.075 93 K CB 1.064 33.543 32.500 -0.035 0.000 0.845 93 K HN 0.188 nan 8.250 nan 0.000 0.529 94 G N 2.096 110.886 108.800 -0.016 0.000 2.143 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 94 G C -0.329 174.578 174.900 0.012 0.000 0.991 94 G CA 0.095 45.194 45.100 -0.001 0.000 0.689 94 G HN 0.335 nan 8.290 nan 0.000 0.522 95 E N -0.602 119.601 120.200 0.004 0.000 2.283 95 E HA 0.521 4.872 4.350 0.000 0.000 0.271 95 E C -0.498 176.126 176.600 0.040 0.000 1.031 95 E CA -0.776 55.635 56.400 0.017 0.000 0.868 95 E CB 1.055 30.750 29.700 -0.008 0.000 1.094 95 E HN 0.392 nan 8.360 nan 0.000 0.401 96 H N 1.778 120.828 119.070 -0.034 0.000 2.587 96 H HA 0.290 4.847 4.556 0.000 0.000 0.325 96 H C 0.046 175.350 175.328 -0.040 0.000 1.012 96 H CA -0.313 55.712 56.048 -0.038 0.000 1.213 96 H CB 0.226 29.970 29.762 -0.029 0.000 1.431 96 H HN 0.506 nan 8.280 nan 0.000 0.492 97 I N 1.376 121.704 120.570 -0.404 0.000 4.390 97 I HA 0.201 4.372 4.170 0.000 0.000 0.334 97 I C 1.516 177.427 176.117 -0.345 0.000 1.379 97 I CA 0.138 61.282 61.300 -0.261 0.000 1.197 97 I CB 0.530 38.438 38.000 -0.153 0.000 1.396 97 I HN 0.448 nan 8.210 nan 0.000 0.511 98 S N 1.670 117.010 115.700 -0.600 0.000 2.402 98 S HA -0.241 4.230 4.470 0.000 0.000 0.233 98 S C 1.548 176.036 174.600 -0.186 0.000 1.030 98 S CA 2.021 59.980 58.200 -0.400 0.000 1.003 98 S CB -0.491 62.487 63.200 -0.371 0.000 0.813 98 S HN 0.716 nan 8.310 nan 0.000 0.477 99 E N 1.842 121.977 120.200 -0.108 0.000 2.046 99 E HA -0.013 4.337 4.350 0.000 0.000 0.190 99 E C 2.166 178.746 176.600 -0.034 0.000 0.982 99 E CA 1.406 57.798 56.400 -0.014 0.000 0.800 99 E CB -0.546 29.185 29.700 0.050 0.000 0.756 99 E HN 0.758 nan 8.360 nan 0.000 0.449 100 L N -0.802 120.390 121.223 -0.052 0.000 2.217 100 L HA 0.018 4.358 4.340 0.000 0.000 0.211 100 L C 1.988 178.824 176.870 -0.057 0.000 1.107 100 L CA 1.303 56.119 54.840 -0.039 0.000 0.783 100 L CB -0.503 41.538 42.059 -0.031 0.000 0.919 100 L HN 0.008 nan 8.230 nan 0.000 0.442 101 L N -0.172 120.981 121.223 -0.117 0.000 2.275 101 L HA -0.057 4.283 4.340 0.000 0.000 0.215 101 L C 2.044 178.839 176.870 -0.125 0.000 1.119 101 L CA 1.081 55.824 54.840 -0.162 0.000 0.790 101 L CB -0.364 41.507 42.059 -0.312 0.000 0.919 101 L HN 0.449 nan 8.230 nan 0.000 0.443 102 E N -0.697 119.460 120.200 -0.073 0.000 2.474 102 E HA 0.054 4.404 4.350 0.000 0.000 0.195 102 E C 0.199 176.801 176.600 0.003 0.000 1.039 102 E CA -0.280 56.097 56.400 -0.037 0.000 0.881 102 E CB 0.312 29.999 29.700 -0.022 0.000 0.970 102 E HN 0.521 nan 8.360 nan 0.000 0.486 103 N N 0.003 118.717 118.700 0.024 0.000 2.424 103 N HA 0.029 4.769 4.740 0.000 0.000 0.257 103 N C 0.846 176.423 175.510 0.111 0.000 1.250 103 N CA -0.056 53.023 53.050 0.049 0.000 0.946 103 N CB 0.878 39.390 38.487 0.041 0.000 1.175 103 N HN -0.152 nan 8.380 nan 0.000 0.477 104 T N 0.013 114.635 114.554 0.114 0.000 2.746 104 T HA -0.157 4.193 4.350 0.000 0.000 0.267 104 T C 0.796 175.619 174.700 0.205 0.000 1.039 104 T CA 1.110 63.323 62.100 0.189 0.000 1.142 104 T CB -0.200 68.750 68.868 0.136 0.000 0.866 104 T HN 0.543 nan 8.240 nan 0.000 0.444 110 S N 0.829 116.577 115.700 0.079 0.000 2.356 110 S HA -0.133 4.337 4.470 0.000 0.000 0.223 110 S C 1.743 176.374 174.600 0.052 0.000 1.032 110 S CA 2.064 60.339 58.200 0.124 0.000 1.005 110 S CB -0.197 63.149 63.200 0.243 0.000 0.867 110 S HN 0.337 nan 8.310 nan 0.000 0.449 111 L N 1.273 122.444 121.223 -0.088 0.000 2.017 111 L HA 0.001 4.342 4.340 0.000 0.000 0.208 111 L C 2.100 178.949 176.870 -0.035 0.000 1.073 111 L CA 1.440 56.205 54.840 -0.126 0.000 0.745 111 L CB -0.660 41.205 42.059 -0.323 0.000 0.894 111 L HN 0.299 nan 8.230 nan 0.000 0.432 112 I N -0.932 119.615 120.570 -0.038 0.000 2.202 112 I HA -0.277 3.893 4.170 0.000 0.000 0.242 112 I C 2.056 178.176 176.117 0.006 0.000 1.091 112 I CA 1.127 62.415 61.300 -0.019 0.000 1.368 112 I CB -0.379 37.610 38.000 -0.019 0.000 1.058 112 I HN 0.224 nan 8.210 nan 0.000 0.410 113 D N 0.986 121.419 120.400 0.054 0.000 2.104 113 D HA -0.179 4.461 4.640 0.000 0.000 0.194 113 D C 2.243 178.511 176.300 -0.053 0.000 0.994 113 D CA 1.691 55.746 54.000 0.092 0.000 0.830 113 D CB -0.161 40.807 40.800 0.279 0.000 0.959 113 D HN 0.335 nan 8.370 nan 0.000 0.452 114 A N 0.529 123.367 122.820 0.030 0.000 1.902 114 A HA -0.028 4.292 4.320 0.000 0.000 0.217 114 A C 2.268 179.841 177.584 -0.018 0.000 1.181 114 A CA 2.258 54.295 52.037 0.000 0.000 0.623 114 A CB -0.810 18.271 19.000 0.137 0.000 0.818 114 A HN 0.244 nan 8.150 nan 0.000 0.443 115 A N -0.132 122.719 122.820 0.052 0.000 1.898 115 A HA -0.009 4.311 4.320 0.000 0.000 0.216 115 A C 2.150 179.676 177.584 -0.096 0.000 1.181 115 A CA 1.426 53.487 52.037 0.039 0.000 0.620 115 A CB -0.621 18.376 19.000 -0.007 0.000 0.819 115 A HN 0.477 nan 8.150 nan 0.000 0.442 116 L N -0.733 120.429 121.223 -0.102 0.000 2.046 116 L HA -0.209 4.131 4.340 0.000 0.000 0.208 116 L C 3.094 179.876 176.870 -0.147 0.000 1.077 116 L CA 1.105 55.880 54.840 -0.108 0.000 0.747 116 L CB -0.753 41.264 42.059 -0.070 0.000 0.896 116 L HN 0.439 nan 8.230 nan 0.000 0.432 117 A N 0.354 123.034 122.820 -0.234 0.000 1.877 117 A HA -0.186 4.134 4.320 0.000 0.000 0.216 117 A C 2.576 180.037 177.584 -0.205 0.000 1.186 117 A CA 1.901 53.793 52.037 -0.242 0.000 0.620 117 A CB -0.767 17.916 19.000 -0.529 0.000 0.822 117 A HN 0.398 nan 8.150 nan 0.000 0.443 118 A N -1.240 121.292 122.820 -0.480 0.000 1.902 118 A HA -0.200 4.120 4.320 0.000 0.000 0.217 118 A C 2.152 179.550 177.584 -0.309 0.000 1.181 118 A CA 2.158 53.696 52.037 -0.832 0.000 0.623 118 A CB -0.493 17.958 19.000 -0.915 0.000 0.818 118 A HN 0.520 nan 8.150 nan 0.000 0.443 119 Q N 0.683 120.393 119.800 -0.151 0.000 2.167 119 Q HA -0.001 4.340 4.340 0.000 0.000 0.202 119 Q C 0.969 176.919 176.000 -0.085 0.000 0.970 119 Q CA 0.886 56.645 55.803 -0.073 0.000 0.855 119 Q CB -0.520 28.161 28.738 -0.096 0.000 0.911 119 Q HN 0.799 nan 8.270 nan 0.000 0.438 123 I N 3.399 123.952 120.570 -0.029 0.000 2.226 123 I HA -0.061 4.109 4.170 0.000 0.000 0.245 123 I C 2.789 178.902 176.117 -0.007 0.000 1.100 123 I CA 1.941 63.234 61.300 -0.013 0.000 1.374 123 I CB -1.723 36.262 38.000 -0.025 0.000 1.057 123 I HN 0.414 nan 8.210 nan 0.000 0.413 124 A N 0.993 123.802 122.820 -0.019 0.000 1.883 124 A HA -0.153 4.167 4.320 0.000 0.000 0.217 124 A C 2.594 180.174 177.584 -0.007 0.000 1.186 124 A CA 2.247 54.276 52.037 -0.014 0.000 0.624 124 A CB -0.869 18.117 19.000 -0.023 0.000 0.822 124 A HN 0.417 nan 8.150 nan 0.000 0.444 125 A N -0.271 122.541 122.820 -0.012 0.000 1.877 125 A HA -0.188 4.132 4.320 0.000 0.000 0.216 125 A C 1.924 179.522 177.584 0.023 0.000 1.186 125 A CA 1.710 53.748 52.037 0.001 0.000 0.620 125 A CB -0.607 18.395 19.000 0.003 0.000 0.822 125 A HN 0.638 nan 8.150 nan 0.000 0.443 126 E N 0.721 120.945 120.200 0.040 0.000 2.110 126 E HA -0.089 4.261 4.350 0.000 0.000 0.193 126 E C 1.513 178.138 176.600 0.040 0.000 0.988 126 E CA 0.810 57.245 56.400 0.057 0.000 0.804 126 E CB -0.223 29.528 29.700 0.085 0.000 0.745 126 E HN 0.739 nan 8.360 nan 0.000 0.458 130 L N 1.055 122.289 121.223 0.020 0.000 2.439 130 L HA 0.728 5.068 4.340 0.000 0.000 0.259 130 L C 1.055 177.990 176.870 0.109 0.000 1.129 130 L CA -0.565 54.281 54.840 0.010 0.000 0.803 130 L CB 1.233 43.256 42.059 -0.060 0.000 1.161 130 L HN 0.094 nan 8.230 nan 0.000 0.462 131 G N 0.750 109.691 108.800 0.234 0.000 2.417 131 G HA2 0.672 4.632 3.960 0.000 0.000 0.334 131 G HA3 0.672 4.632 3.960 0.000 0.000 0.334 131 G C -1.110 174.050 174.900 0.433 0.000 1.150 131 G CA -0.372 44.918 45.100 0.316 0.000 0.923 131 G HN 0.531 nan 8.290 nan 0.000 0.485 132 I N -1.860 118.912 120.570 0.337 0.000 2.934 132 I HA 0.810 4.980 4.170 0.000 0.000 0.306 132 I C -0.926 175.390 176.117 0.332 0.000 1.110 132 I CA -1.410 60.082 61.300 0.319 0.000 1.019 132 I CB 2.070 40.157 38.000 0.145 0.000 1.227 132 I HN 0.527 nan 8.210 nan 0.000 0.434 133 C N 4.263 123.763 119.300 0.334 0.000 2.607 133 C HA 0.578 5.039 4.460 0.000 0.000 0.350 133 C C -0.865 174.311 174.990 0.310 0.000 1.101 133 C CA -0.468 58.746 59.018 0.327 0.000 1.282 133 C CB 0.268 28.194 27.740 0.310 0.000 1.825 133 C HN 0.753 nan 8.230 nan 0.000 0.460 134 Y N 5.244 125.656 120.300 0.186 0.000 2.397 134 Y HA 0.474 5.024 4.550 0.000 0.000 0.335 134 Y C 0.956 177.005 175.900 0.247 0.000 1.213 134 Y CA 0.046 58.231 58.100 0.141 0.000 1.391 134 Y CB 0.585 38.988 38.460 -0.094 0.000 1.293 134 Y HN 0.427 nan 8.280 nan 0.000 0.557 135 I N 3.177 124.031 120.570 0.473 0.000 2.595 135 I HA 0.152 4.322 4.170 0.000 0.000 0.275 135 I C 0.920 177.285 176.117 0.412 0.000 1.092 135 I CA -0.201 61.365 61.300 0.443 0.000 1.145 135 I CB 0.647 38.966 38.000 0.533 0.000 1.276 135 I HN 0.915 nan 8.210 nan 0.000 0.497 136 G N 3.394 112.388 108.800 0.323 0.000 2.650 136 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 136 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 136 G C 1.400 176.436 174.900 0.227 0.000 1.136 136 G CA 0.621 45.889 45.100 0.280 0.000 0.789 136 G HN 0.643 nan 8.290 nan 0.000 0.536 137 G N 1.979 110.906 108.800 0.213 0.000 2.485 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.221 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.221 137 G C 1.781 176.771 174.900 0.151 0.000 1.115 137 G CA 1.023 46.222 45.100 0.165 0.000 0.751 137 G HN 0.707 nan 8.290 nan 0.000 0.567 138 I N -1.871 118.811 120.570 0.187 0.000 2.530 138 I HA -0.065 4.105 4.170 0.000 0.000 0.257 138 I C 2.343 178.545 176.117 0.142 0.000 1.179 138 I CA 1.010 62.407 61.300 0.162 0.000 1.440 138 I CB -0.228 37.896 38.000 0.207 0.000 1.087 138 I HN -0.014 nan 8.210 nan 0.000 0.440 139 R N 1.281 121.878 120.500 0.162 0.000 2.339 139 R HA 0.009 4.349 4.340 0.000 0.000 0.199 139 R C 1.452 177.883 176.300 0.219 0.000 1.018 139 R CA 0.484 56.683 56.100 0.165 0.000 1.036 139 R CB -0.553 29.834 30.300 0.145 0.000 0.899 139 R HN 0.533 nan 8.270 nan 0.000 0.473 140 N N 1.158 119.959 118.700 0.168 0.000 2.188 140 N HA -0.115 4.625 4.740 0.000 0.000 0.184 140 N C 0.161 175.701 175.510 0.050 0.000 1.018 140 N CA 1.189 54.324 53.050 0.142 0.000 0.858 140 N CB 0.246 38.776 38.487 0.071 0.000 0.989 140 N HN 0.299 nan 8.380 nan 0.000 0.426 141 E N -0.037 120.172 120.200 0.015 0.000 3.909 141 E HA 0.101 4.451 4.350 0.000 0.000 0.236 141 E C 0.131 176.681 176.600 -0.083 0.000 1.222 141 E CA -0.139 56.191 56.400 -0.118 0.000 1.205 141 E CB 0.443 30.076 29.700 -0.111 0.000 1.249 141 E HN -0.061 nan 8.360 nan 0.000 0.411 142 L N 0.985 122.188 121.223 -0.033 0.000 2.127 142 L HA -0.185 4.155 4.340 0.000 0.000 0.211 142 L C 1.697 178.435 176.870 -0.221 0.000 1.089 142 L CA 1.977 56.761 54.840 -0.093 0.000 0.757 142 L CB -0.172 41.860 42.059 -0.045 0.000 0.899 142 L HN 0.374 nan 8.230 nan 0.000 0.434 143 D N -0.841 119.284 120.400 -0.459 0.000 2.097 143 D HA -0.196 4.444 4.640 0.000 0.000 0.195 143 D C 2.158 178.442 176.300 -0.026 0.000 0.989 143 D CA 1.390 55.285 54.000 -0.175 0.000 0.827 143 D CB 0.124 40.845 40.800 -0.132 0.000 0.966 143 D HN 0.254 nan 8.370 nan 0.000 0.456 144 K N -0.386 119.976 120.400 -0.063 0.000 2.097 144 K HA -0.046 4.274 4.320 0.000 0.000 0.205 144 K C 2.146 178.746 176.600 0.000 0.000 1.050 144 K CA 0.639 56.910 56.287 -0.027 0.000 0.938 144 K CB 0.019 32.492 32.500 -0.045 0.000 0.718 144 K HN 0.050 nan 8.250 nan 0.000 0.442 145 V N 1.808 121.726 119.914 0.006 0.000 2.343 145 V HA -0.273 3.847 4.120 0.000 0.000 0.247 145 V C 2.567 178.692 176.094 0.052 0.000 1.051 145 V CA 2.403 64.726 62.300 0.039 0.000 1.036 145 V CB -0.989 30.870 31.823 0.060 0.000 0.654 145 V HN 0.566 nan 8.190 nan 0.000 0.451 146 T N -1.682 112.915 114.554 0.073 0.000 2.833 146 T HA -0.222 4.128 4.350 0.000 0.000 0.269 146 T C 1.593 176.326 174.700 0.055 0.000 1.054 146 T CA 1.710 63.864 62.100 0.089 0.000 1.135 146 T CB -0.371 68.596 68.868 0.164 0.000 0.869 146 T HN 0.622 nan 8.240 nan 0.000 0.466 147 E N 0.734 120.961 120.200 0.045 0.000 2.072 147 E HA -0.015 4.336 4.350 0.000 0.000 0.190 147 E C 2.427 179.036 176.600 0.015 0.000 0.982 147 E CA 0.890 57.306 56.400 0.027 0.000 0.803 147 E CB -0.252 29.462 29.700 0.022 0.000 0.755 147 E HN 0.343 nan 8.360 nan 0.000 0.453 148 V N 1.574 121.498 119.914 0.016 0.000 2.343 148 V HA -0.230 3.891 4.120 0.000 0.000 0.247 148 V C 2.159 178.259 176.094 0.010 0.000 1.051 148 V CA 1.504 63.811 62.300 0.011 0.000 1.036 148 V CB -0.332 31.500 31.823 0.014 0.000 0.654 148 V HN 0.266 nan 8.190 nan 0.000 0.451 149 L N -1.027 120.206 121.223 0.016 0.000 2.509 149 L HA 0.076 4.416 4.340 0.000 0.000 0.222 149 L C 1.050 177.916 176.870 -0.007 0.000 1.123 149 L CA 0.324 55.167 54.840 0.005 0.000 0.856 149 L CB -0.462 41.603 42.059 0.010 0.000 0.985 149 L HN 0.392 nan 8.230 nan 0.000 0.456 150 Q N 0.667 120.465 119.800 -0.003 0.000 2.453 150 Q HA -0.175 4.165 4.340 0.000 0.000 0.294 150 Q C 0.213 176.190 176.000 -0.039 0.000 1.295 150 Q CA 0.686 56.480 55.803 -0.015 0.000 0.853 150 Q CB -1.844 26.882 28.738 -0.019 0.000 1.193 150 Q HN 0.628 nan 8.270 nan 0.000 0.461 151 T N -1.073 113.465 114.554 -0.027 0.000 2.884 151 T HA 0.537 4.887 4.350 0.000 0.000 0.298 151 T C -1.235 173.408 174.700 -0.094 0.000 0.998 151 T CA -1.329 60.737 62.100 -0.057 0.000 1.124 151 T CB 1.328 70.192 68.868 -0.007 0.000 0.931 151 T HN 0.051 nan 8.240 nan 0.000 0.531 152 P HA 0.359 nan 4.420 nan 0.000 0.302 152 P C -0.382 176.834 177.300 -0.139 0.000 1.307 152 P CA -0.531 62.413 63.100 -0.260 0.000 0.754 152 P CB 0.465 31.760 31.700 -0.676 0.000 1.298 153 D N -1.480 118.871 120.400 -0.081 0.000 2.382 153 D HA 0.030 4.670 4.640 0.000 0.000 0.240 153 D C 0.374 176.673 176.300 -0.001 0.000 1.146 153 D CA 0.588 54.524 54.000 -0.107 0.000 0.897 153 D CB -0.049 40.645 40.800 -0.177 0.000 1.197 153 D HN 0.425 nan 8.370 nan 0.000 0.432 154 H N -0.842 118.266 119.070 0.062 0.000 3.109 154 H HA -0.143 4.413 4.556 0.000 0.000 0.245 154 H C -0.963 174.553 175.328 0.313 0.000 1.187 154 H CA 0.424 56.451 56.048 -0.035 0.000 1.136 154 H CB -1.944 27.780 29.762 -0.062 0.000 1.243 154 H HN 0.021 nan 8.280 nan 0.000 0.328 155 V N 1.430 121.605 119.914 0.435 0.000 2.483 155 V HA 0.413 4.533 4.120 0.000 0.000 0.297 155 V C -0.045 176.235 176.094 0.309 0.000 1.027 155 V CA -0.730 61.787 62.300 0.362 0.000 0.855 155 V CB 2.309 34.212 31.823 0.133 0.000 0.995 155 V HN 0.121 nan 8.190 nan 0.000 0.424 156 L N 8.679 130.003 121.223 0.168 0.000 2.372 156 L HA 0.688 5.028 4.340 0.000 0.000 0.273 156 L C -2.639 174.224 176.870 -0.012 0.000 0.989 156 L CA -1.753 53.084 54.840 -0.005 0.000 0.841 156 L CB 2.193 44.023 42.059 -0.383 0.000 1.225 156 L HN 0.375 nan 8.230 nan 0.000 0.414 157 P HA 0.172 nan 4.420 nan 0.000 0.267 157 P C 0.161 177.454 177.300 -0.012 0.000 1.205 157 P CA 0.116 63.216 63.100 0.000 0.000 0.765 157 P CB 0.768 32.494 31.700 0.043 0.000 0.828 158 L N 2.778 123.934 121.223 -0.112 0.000 2.433 158 L HA 0.332 4.672 4.340 0.000 0.000 0.200 158 L C 0.409 177.339 176.870 0.099 0.000 1.059 158 L CA 0.545 55.347 54.840 -0.064 0.000 0.835 158 L CB -0.173 41.765 42.059 -0.202 0.000 1.076 158 L HN 0.364 nan 8.230 nan 0.000 0.481 159 F N -2.031 118.016 119.950 0.162 0.000 2.719 159 F HA 0.719 5.246 4.527 0.000 0.000 0.309 159 F C -0.252 175.654 175.800 0.176 0.000 1.138 159 F CA -1.231 56.883 58.000 0.189 0.000 0.943 159 F CB 0.264 39.396 39.000 0.220 0.000 1.304 159 F HN -0.160 nan 8.300 nan 0.000 0.445 160 G N 0.389 109.415 108.800 0.377 0.000 2.502 160 G HA2 0.625 4.585 3.960 0.000 0.000 0.305 160 G HA3 0.625 4.585 3.960 0.000 0.000 0.305 160 G C -2.139 172.884 174.900 0.206 0.000 1.190 160 G CA -0.939 44.174 45.100 0.023 0.000 0.933 160 G HN 0.925 nan 8.290 nan 0.000 0.503 161 L N 0.798 121.986 121.223 -0.060 0.000 2.457 161 L HA 0.678 5.019 4.340 0.000 0.000 0.266 161 L C 0.241 177.233 176.870 0.203 0.000 0.979 161 L CA -0.529 54.356 54.840 0.075 0.000 0.857 161 L CB 1.243 43.319 42.059 0.029 0.000 1.213 161 L HN 0.712 nan 8.230 nan 0.000 0.418 162 A N 4.755 127.818 122.820 0.405 0.000 2.362 162 A HA 0.711 5.031 4.320 0.000 0.000 0.276 162 A C -0.732 176.967 177.584 0.192 0.000 1.153 162 A CA -0.272 52.034 52.037 0.447 0.000 0.813 162 A CB 0.447 19.799 19.000 0.587 0.000 1.081 162 A HN 0.514 nan 8.150 nan 0.000 0.507 163 V N 1.909 121.817 119.914 -0.010 0.000 2.656 163 V HA 0.908 5.028 4.120 0.000 0.000 0.307 163 V C 0.554 176.348 176.094 -0.501 0.000 1.051 163 V CA 0.290 62.533 62.300 -0.096 0.000 0.893 163 V CB 1.641 33.580 31.823 0.192 0.000 0.999 163 V HN 1.540 nan 8.190 nan 0.000 0.426 164 G N 1.490 109.968 108.800 -0.536 0.000 2.430 164 G HA2 0.367 4.327 3.960 0.000 0.000 0.300 164 G HA3 0.367 4.327 3.960 0.000 0.000 0.300 164 G C -1.601 173.314 174.900 0.026 0.000 1.330 164 G CA -0.838 44.004 45.100 -0.429 0.000 0.813 164 G HN 0.617 nan 8.290 nan 0.000 0.487 165 H N 1.004 120.215 119.070 0.235 0.000 2.742 165 H HA 0.296 4.852 4.556 0.000 0.000 0.302 165 H C -2.123 173.416 175.328 0.351 0.000 1.069 165 H CA -0.802 55.391 56.048 0.243 0.000 1.446 165 H CB 1.296 31.146 29.762 0.146 0.000 1.462 165 H HN 0.057 nan 8.280 nan 0.000 0.499 166 P HA 0.030 nan 4.420 nan 0.000 0.271 166 P C 0.147 177.513 177.300 0.111 0.000 1.216 166 P CA -0.012 63.178 63.100 0.150 0.000 0.771 166 P CB 0.905 32.636 31.700 0.053 0.000 0.864 167 A N 3.442 126.287 122.820 0.042 0.000 2.095 167 A HA 0.117 4.437 4.320 0.000 0.000 0.212 167 A C 0.518 178.099 177.584 -0.005 0.000 1.162 167 A CA 0.838 52.897 52.037 0.037 0.000 0.753 167 A CB -0.140 18.885 19.000 0.042 0.000 0.840 167 A HN 0.539 nan 8.150 nan 0.000 0.468 168 N N 0.008 118.678 118.700 -0.051 0.000 2.369 168 N HA 0.284 5.024 4.740 0.000 0.000 0.287 168 N C -0.523 174.939 175.510 -0.080 0.000 1.067 168 N CA -0.573 52.442 53.050 -0.057 0.000 0.888 168 N CB 1.795 40.243 38.487 -0.066 0.000 1.616 168 N HN -0.095 nan 8.380 nan 0.000 0.482 169 L N 0.488 121.679 121.223 -0.053 0.000 2.554 169 L HA 0.075 4.415 4.340 0.000 0.000 0.226 169 L C 1.591 178.420 176.870 -0.067 0.000 1.137 169 L CA 1.039 55.847 54.840 -0.055 0.000 0.863 169 L CB -1.500 40.543 42.059 -0.027 0.000 0.985 169 L HN 0.826 nan 8.230 nan 0.000 0.451 170 S N -0.637 115.024 115.700 -0.065 0.000 3.469 170 S HA -0.123 4.347 4.470 0.000 0.000 0.628 170 S C 0.431 175.015 174.600 -0.026 0.000 2.687 170 S CA 0.941 59.109 58.200 -0.053 0.000 3.829 170 S CB -1.129 62.023 63.200 -0.080 0.000 0.258 170 S HN 0.642 nan 8.310 nan 0.000 1.222 171 G N 0.152 108.950 108.800 -0.004 0.000 2.698 171 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 171 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 171 G C -1.691 173.234 174.900 0.041 0.000 1.437 171 G CA -0.663 44.455 45.100 0.030 0.000 0.852 171 G HN 0.723 nan 8.290 nan 0.000 0.499 172 K N 0.440 120.862 120.400 0.037 0.000 2.295 172 K HA 0.285 4.605 4.320 0.000 0.000 0.270 172 K C -0.094 176.509 176.600 0.005 0.000 1.011 172 K CA 0.139 56.426 56.287 0.001 0.000 0.953 172 K CB 0.935 33.429 32.500 -0.010 0.000 0.956 172 K HN 0.262 nan 8.250 nan 0.000 0.477 173 K N 3.302 123.646 120.400 -0.094 0.000 2.235 173 K HA 0.280 4.600 4.320 0.000 0.000 0.266 173 K C -2.421 174.027 176.600 -0.255 0.000 0.980 173 K CA -2.013 54.105 56.287 -0.282 0.000 0.849 173 K CB 1.313 33.720 32.500 -0.155 0.000 1.098 173 K HN 0.330 nan 8.250 nan 0.000 0.445 174 P HA 0.076 nan 4.420 nan 0.000 0.268 174 P C -0.630 176.629 177.300 -0.067 0.000 1.205 174 P CA -0.221 62.772 63.100 -0.179 0.000 0.771 174 P CB 0.616 32.205 31.700 -0.186 0.000 0.858 175 R N 1.610 122.053 120.500 -0.095 0.000 2.596 175 R HA 0.434 4.774 4.340 0.000 0.000 0.267 175 R C 0.281 176.274 176.300 -0.512 0.000 1.026 175 R CA -1.242 54.730 56.100 -0.213 0.000 1.087 175 R CB 0.282 30.464 30.300 -0.197 0.000 1.132 175 R HN 0.482 nan 8.270 nan 0.000 0.531 176 L N 2.776 123.408 121.223 -0.984 0.000 2.554 176 L HA -0.025 4.316 4.340 0.000 0.000 0.293 176 L C -1.645 174.798 176.870 -0.712 0.000 1.252 176 L CA -0.831 53.185 54.840 -1.373 0.000 0.862 176 L CB -0.204 41.269 42.059 -0.978 0.000 1.113 176 L HN 0.241 nan 8.230 nan 0.000 0.510 177 P HA -0.043 nan 4.420 nan 0.000 0.266 177 P C 0.246 177.379 177.300 -0.278 0.000 1.195 177 P CA -0.084 62.822 63.100 -0.324 0.000 0.768 177 P CB 0.519 32.065 31.700 -0.257 0.000 0.838 178 K N 2.401 122.682 120.400 -0.199 0.000 2.059 178 K HA -0.310 4.010 4.320 0.000 0.000 0.212 178 K C 1.470 177.986 176.600 -0.141 0.000 1.050 178 K CA 1.982 58.177 56.287 -0.154 0.000 0.927 178 K CB -0.131 32.296 32.500 -0.121 0.000 0.714 178 K HN 0.399 nan 8.250 nan 0.000 0.447 179 Q N -0.175 119.537 119.800 -0.148 0.000 2.297 179 Q HA -0.089 4.251 4.340 0.000 0.000 0.208 179 Q C 1.827 177.654 176.000 -0.289 0.000 0.981 179 Q CA 1.519 57.213 55.803 -0.183 0.000 0.876 179 Q CB -0.247 28.419 28.738 -0.120 0.000 0.921 179 Q HN 0.428 nan 8.270 nan 0.000 0.446 180 A N -0.112 122.546 122.820 -0.270 0.000 1.970 180 A HA -0.019 4.301 4.320 0.000 0.000 0.216 180 A C 2.117 179.544 177.584 -0.263 0.000 1.170 180 A CA 1.144 53.025 52.037 -0.261 0.000 0.645 180 A CB -0.128 18.691 19.000 -0.302 0.000 0.816 180 A HN 0.236 nan 8.150 nan 0.000 0.447 181 V N -2.297 117.468 119.914 -0.248 0.000 2.795 181 V HA 0.070 4.191 4.120 0.000 0.000 0.243 181 V C 0.790 176.815 176.094 -0.115 0.000 1.069 181 V CA 0.587 62.812 62.300 -0.124 0.000 1.089 181 V CB -0.435 31.328 31.823 -0.099 0.000 0.756 181 V HN 0.550 nan 8.190 nan 0.000 0.471 182 Y N 2.188 122.285 120.300 -0.338 0.000 2.328 182 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 182 Y C -0.125 175.522 175.900 -0.422 0.000 1.008 182 Y CA -1.085 56.867 58.100 -0.246 0.000 1.129 182 Y CB 0.365 38.728 38.460 -0.161 0.000 1.185 182 Y HN 0.283 nan 8.280 nan 0.000 0.476 183 H N 5.038 123.681 119.070 -0.711 0.000 2.589 183 H HA 0.257 4.813 4.556 0.000 0.000 0.351 183 H C -0.982 173.951 175.328 -0.659 0.000 1.074 183 H CA -0.928 54.791 56.048 -0.549 0.000 1.203 183 H CB 1.818 31.333 29.762 -0.412 0.000 1.558 183 H HN 0.673 nan 8.280 nan 0.000 0.522 184 E N 1.950 121.952 120.200 -0.330 0.000 2.152 184 E HA 0.080 4.430 4.350 0.000 0.000 0.285 184 E C 0.075 176.607 176.600 -0.113 0.000 1.043 184 E CA -0.080 56.180 56.400 -0.234 0.000 0.839 184 E CB 0.704 30.336 29.700 -0.113 0.000 1.069 184 E HN 0.706 nan 8.360 nan 0.000 0.399 185 N N 0.350 118.994 118.700 -0.093 0.000 1.922 185 N HA -0.261 4.479 4.740 0.000 0.000 0.219 185 N C -0.122 175.370 175.510 -0.031 0.000 0.931 185 N CA 2.002 55.026 53.050 -0.044 0.000 3.603 185 N CB -0.790 37.683 38.487 -0.024 0.000 0.737 185 N HN 0.588 nan 8.380 nan 0.000 0.353 186 T N -3.779 110.761 114.554 -0.024 0.000 2.896 186 T HA 0.465 4.815 4.350 0.000 0.000 0.297 186 T C -0.907 173.799 174.700 0.010 0.000 1.108 186 T CA -0.761 61.340 62.100 0.002 0.000 1.004 186 T CB 1.962 70.840 68.868 0.015 0.000 1.159 186 T HN 0.250 nan 8.240 nan 0.000 0.499 187 Y N 2.471 122.681 120.300 -0.150 0.000 2.526 187 Y HA 0.293 4.844 4.550 0.000 0.000 0.330 187 Y C 0.622 176.480 175.900 -0.071 0.000 1.156 187 Y CA -0.049 57.862 58.100 -0.316 0.000 1.419 187 Y CB 0.537 38.785 38.460 -0.354 0.000 1.250 187 Y HN 0.785 nan 8.280 nan 0.000 0.540 188 N N 5.275 124.010 118.700 0.058 0.000 2.406 188 N HA 0.082 4.823 4.740 0.000 0.000 0.251 188 N C 0.124 175.775 175.510 0.236 0.000 1.069 188 N CA -0.183 52.965 53.050 0.164 0.000 0.947 188 N CB 1.009 39.571 38.487 0.125 0.000 1.111 188 N HN 0.580 nan 8.380 nan 0.000 0.497 189 V N 1.171 121.221 119.914 0.227 0.000 3.621 189 V HA 0.285 4.405 4.120 0.000 0.000 0.285 189 V C 0.628 176.792 176.094 0.117 0.000 1.346 189 V CA -0.565 61.851 62.300 0.193 0.000 1.104 189 V CB -1.294 30.600 31.823 0.118 0.000 0.913 189 V HN 0.566 nan 8.190 nan 0.000 0.432 190 N N 1.613 120.383 118.700 0.117 0.000 2.434 190 N HA 0.033 4.773 4.740 0.000 0.000 0.268 190 N C 1.176 176.766 175.510 0.134 0.000 1.256 190 N CA 0.959 54.067 53.050 0.096 0.000 0.914 190 N CB 0.899 39.432 38.487 0.076 0.000 1.088 190 N HN 0.304 nan 8.380 nan 0.000 0.478 191 T N 2.239 116.857 114.554 0.107 0.000 2.746 191 T HA -0.142 4.208 4.350 0.000 0.000 0.267 191 T C 0.812 175.625 174.700 0.188 0.000 1.039 191 T CA 1.249 63.432 62.100 0.139 0.000 1.142 191 T CB -0.186 68.729 68.868 0.079 0.000 0.866 191 T HN 0.557 nan 8.240 nan 0.000 0.444 192 D N 1.113 121.589 120.400 0.127 0.000 2.117 192 D HA -0.084 4.556 4.640 0.000 0.000 0.197 192 D C 2.013 178.394 176.300 0.135 0.000 0.987 192 D CA 0.944 55.011 54.000 0.113 0.000 0.829 192 D CB -0.421 40.414 40.800 0.059 0.000 0.961 192 D HN 0.291 nan 8.370 nan 0.000 0.460 193 D N -0.321 120.154 120.400 0.125 0.000 2.097 193 D HA -0.146 4.494 4.640 0.000 0.000 0.195 193 D C 1.853 178.252 176.300 0.165 0.000 0.989 193 D CA 0.437 54.508 54.000 0.117 0.000 0.827 193 D CB -0.499 40.352 40.800 0.085 0.000 0.966 193 D HN 0.187 nan 8.370 nan 0.000 0.456 194 F N 1.891 121.884 119.950 0.072 0.000 2.075 194 F HA -0.155 4.372 4.527 0.000 0.000 0.297 194 F C 2.349 178.203 175.800 0.089 0.000 1.113 194 F CA 1.492 59.539 58.000 0.079 0.000 1.218 194 F CB 0.052 39.109 39.000 0.095 0.000 0.984 194 F HN -0.199 nan 8.300 nan 0.000 0.472 195 R N -0.884 119.749 120.500 0.221 0.000 2.081 195 R HA -0.209 4.132 4.340 0.000 0.000 0.235 195 R C 2.432 178.762 176.300 0.051 0.000 1.131 195 R CA 1.522 57.698 56.100 0.127 0.000 0.960 195 R CB -1.195 29.216 30.300 0.184 0.000 0.856 195 R HN 0.513 nan 8.270 nan 0.000 0.436 196 H N 1.286 120.352 119.070 -0.007 0.000 2.353 196 H HA -0.068 4.488 4.556 0.000 0.000 0.300 196 H C 0.614 175.903 175.328 -0.064 0.000 1.090 196 H CA 1.615 57.649 56.048 -0.023 0.000 1.327 196 H CB 0.112 29.867 29.762 -0.011 0.000 1.383 196 H HN 0.199 nan 8.280 nan 0.000 0.508 200 T N 0.514 114.969 114.554 -0.165 0.000 2.708 200 T HA -0.165 4.185 4.350 0.000 0.000 0.266 200 T C 1.466 176.136 174.700 -0.051 0.000 1.037 200 T CA 1.365 63.373 62.100 -0.154 0.000 1.146 200 T CB -0.401 68.318 68.868 -0.248 0.000 0.865 200 T HN 0.242 nan 8.240 nan 0.000 0.435 201 Y N 2.253 122.433 120.300 -0.200 0.000 2.181 201 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 201 Y C 2.122 177.947 175.900 -0.125 0.000 1.146 201 Y CA 1.059 59.033 58.100 -0.210 0.000 1.164 201 Y CB -0.618 37.658 38.460 -0.307 0.000 0.982 201 Y HN 0.142 nan 8.280 nan 0.000 0.515 202 D N -0.040 120.328 120.400 -0.054 0.000 2.149 202 D HA -0.183 4.457 4.640 0.000 0.000 0.198 202 D C 2.130 178.376 176.300 -0.090 0.000 0.990 202 D CA 1.331 55.294 54.000 -0.061 0.000 0.839 202 D CB -0.200 40.624 40.800 0.040 0.000 0.948 202 D HN 0.376 nan 8.370 nan 0.000 0.460 203 K N 0.136 120.490 120.400 -0.076 0.000 2.062 203 K HA -0.082 4.238 4.320 0.000 0.000 0.205 203 K C 1.911 178.456 176.600 -0.092 0.000 1.051 203 K CA 1.173 57.421 56.287 -0.064 0.000 0.941 203 K CB 0.025 32.495 32.500 -0.050 0.000 0.719 203 K HN -0.042 nan 8.250 nan 0.000 0.440 204 T N 2.168 116.648 114.554 -0.124 0.000 2.684 204 T HA -0.147 4.203 4.350 0.000 0.000 0.267 204 T C 1.799 176.373 174.700 -0.210 0.000 1.036 204 T CA 1.373 63.392 62.100 -0.136 0.000 1.148 204 T CB -0.071 68.728 68.868 -0.114 0.000 0.863 204 T HN 0.122 nan 8.240 nan 0.000 0.436 205 I N 1.043 121.388 120.570 -0.374 0.000 2.202 205 I HA -0.075 4.095 4.170 0.000 0.000 0.242 205 I C 2.751 178.650 176.117 -0.363 0.000 1.091 205 I CA 1.068 62.074 61.300 -0.490 0.000 1.368 205 I CB -1.603 36.047 38.000 -0.583 0.000 1.058 205 I HN 0.236 nan 8.210 nan 0.000 0.410 206 S N 0.785 116.394 115.700 -0.150 0.000 2.359 206 S HA -0.215 4.255 4.470 0.000 0.000 0.224 206 S C 1.688 176.291 174.600 0.005 0.000 1.035 206 S CA 1.875 60.073 58.200 -0.004 0.000 1.018 206 S CB -0.201 63.012 63.200 0.021 0.000 0.876 206 S HN 0.364 nan 8.310 nan 0.000 0.448 207 D N -0.321 120.063 120.400 -0.027 0.000 2.117 207 D HA -0.091 4.550 4.640 0.000 0.000 0.197 207 D C 1.578 177.879 176.300 0.002 0.000 0.987 207 D CA 1.261 55.256 54.000 -0.008 0.000 0.829 207 D CB -0.599 40.191 40.800 -0.015 0.000 0.961 207 D HN 0.637 nan 8.370 nan 0.000 0.460 208 Y N 0.273 120.469 120.300 -0.173 0.000 2.165 208 Y HA -0.339 4.211 4.550 0.000 0.000 0.286 208 Y C 1.896 177.757 175.900 -0.065 0.000 1.155 208 Y CA 1.638 59.630 58.100 -0.179 0.000 1.164 208 Y CB -0.320 37.947 38.460 -0.322 0.000 0.978 208 Y HN -0.025 nan 8.280 nan 0.000 0.513 209 Y N 0.043 120.395 120.300 0.087 0.000 2.263 209 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 209 Y C 2.549 178.421 175.900 -0.047 0.000 1.130 209 Y CA 1.119 59.224 58.100 0.008 0.000 1.179 209 Y CB -0.835 37.673 38.460 0.080 0.000 0.998 209 Y HN 0.057 nan 8.280 nan 0.000 0.532 210 R N 0.099 120.669 120.500 0.117 0.000 2.096 210 R HA -0.173 4.167 4.340 0.000 0.000 0.235 210 R C 1.941 178.241 176.300 0.000 0.000 1.127 210 R CA 1.543 57.672 56.100 0.049 0.000 0.968 210 R CB -0.252 30.069 30.300 0.036 0.000 0.861 210 R HN 0.274 nan 8.270 nan 0.000 0.440 211 E N 0.138 120.318 120.200 -0.035 0.000 2.204 211 E HA -0.126 4.225 4.350 0.000 0.000 0.195 211 E C 1.608 178.159 176.600 -0.081 0.000 0.990 211 E CA 1.093 57.454 56.400 -0.065 0.000 0.821 211 E CB 0.132 29.778 29.700 -0.091 0.000 0.750 211 E HN 0.160 nan 8.360 nan 0.000 0.477 212 R N -1.027 119.415 120.500 -0.097 0.000 2.312 212 R HA 0.094 4.434 4.340 0.000 0.000 0.205 212 R C 0.788 177.059 176.300 -0.047 0.000 0.904 212 R CA 1.194 57.239 56.100 -0.092 0.000 1.052 212 R CB 0.638 30.855 30.300 -0.139 0.000 1.014 212 R HN 0.107 nan 8.270 nan 0.000 0.503 213 T N -2.907 111.632 114.554 -0.026 0.000 3.339 213 T HA 0.164 4.514 4.350 0.000 0.000 0.292 213 T C -0.114 174.579 174.700 -0.012 0.000 1.012 213 T CA -0.658 61.432 62.100 -0.017 0.000 0.937 213 T CB 0.055 68.918 68.868 -0.008 0.000 1.164 213 T HN -0.019 nan 8.240 nan 0.000 0.509 214 N N 1.582 120.273 118.700 -0.015 0.000 2.721 214 N HA -0.186 4.555 4.740 0.000 0.000 0.249 214 N C 1.237 176.745 175.510 -0.005 0.000 1.072 214 N CA 1.536 54.579 53.050 -0.011 0.000 0.710 214 N CB -1.647 36.833 38.487 -0.011 0.000 0.993 214 N HN 1.209 nan 8.380 nan 0.000 0.547 215 G N -0.920 107.880 108.800 0.001 0.000 2.168 215 G HA2 -0.410 3.551 3.960 0.000 0.000 0.263 215 G HA3 -0.410 3.551 3.960 0.000 0.000 0.263 215 G C 1.075 175.984 174.900 0.014 0.000 0.977 215 G CA 1.021 46.127 45.100 0.010 0.000 0.659 215 G HN 0.566 nan 8.290 nan 0.000 0.533 216 K N -0.246 120.159 120.400 0.009 0.000 2.186 216 K HA 0.056 4.376 4.320 0.000 0.000 0.202 216 K C 1.301 177.906 176.600 0.008 0.000 1.052 216 K CA 0.249 56.539 56.287 0.005 0.000 0.965 216 K CB 0.347 32.844 32.500 -0.005 0.000 0.746 216 K HN 0.420 nan 8.250 nan 0.000 0.457 217 R N 2.622 123.132 120.500 0.016 0.000 2.198 217 R HA 0.027 4.367 4.340 0.000 0.000 0.339 217 R C 0.102 176.456 176.300 0.091 0.000 1.020 217 R CA 0.037 56.145 56.100 0.014 0.000 0.864 217 R CB 0.438 30.716 30.300 -0.038 0.000 1.105 217 R HN 0.261 nan 8.270 nan 0.000 0.463 218 E N 3.173 123.425 120.200 0.088 0.000 2.714 218 E HA 0.013 4.363 4.350 0.000 0.000 0.219 218 E C -0.823 175.866 176.600 0.150 0.000 0.979 218 E CA -0.422 56.052 56.400 0.123 0.000 1.092 218 E CB 0.288 30.029 29.700 0.068 0.000 1.049 218 E HN 0.707 nan 8.360 nan 0.000 0.487 219 E N 1.917 122.220 120.200 0.172 0.000 2.442 219 E HA 0.046 4.396 4.350 0.000 0.000 0.262 219 E C 0.199 176.943 176.600 0.241 0.000 1.004 219 E CA 0.208 56.709 56.400 0.168 0.000 0.928 219 E CB 0.398 30.163 29.700 0.109 0.000 0.937 219 E HN 0.135 nan 8.360 nan 0.000 0.446 220 T N 0.051 114.693 114.554 0.147 0.000 2.847 220 T HA 0.029 4.379 4.350 0.000 0.000 0.279 220 T C 0.381 175.187 174.700 0.176 0.000 0.984 220 T CA -0.671 61.501 62.100 0.119 0.000 0.988 220 T CB 0.859 69.779 68.868 0.086 0.000 1.040 220 T HN 0.824 nan 8.240 nan 0.000 0.528 221 W N 1.155 122.412 121.300 -0.073 0.000 2.355 221 W HA -0.126 4.535 4.660 0.000 0.000 0.309 221 W C 2.746 179.305 176.519 0.068 0.000 1.206 221 W CA 2.513 59.836 57.345 -0.037 0.000 1.284 221 W CB -0.751 28.574 29.460 -0.224 0.000 1.145 221 W HN 0.878 nan 8.180 nan 0.000 0.502 222 S N -0.266 115.528 115.700 0.157 0.000 2.383 222 S HA -0.253 4.217 4.470 0.000 0.000 0.229 222 S C 1.516 176.073 174.600 -0.072 0.000 1.030 222 S CA 1.736 59.931 58.200 -0.010 0.000 1.002 222 S CB -0.867 62.428 63.200 0.157 0.000 0.829 222 S HN 0.253 nan 8.310 nan 0.000 0.467 223 D N 1.276 121.675 120.400 -0.003 0.000 2.117 223 D HA -0.081 4.559 4.640 0.000 0.000 0.198 223 D C 2.155 178.439 176.300 -0.027 0.000 0.982 223 D CA 1.253 55.251 54.000 -0.004 0.000 0.828 223 D CB -0.548 40.267 40.800 0.025 0.000 0.967 223 D HN 0.648 nan 8.370 nan 0.000 0.464 224 Q N 0.308 120.100 119.800 -0.013 0.000 2.020 224 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 224 Q C 2.443 178.473 176.000 0.050 0.000 0.982 224 Q CA 1.582 57.407 55.803 0.037 0.000 0.838 224 Q CB -0.096 28.730 28.738 0.147 0.000 0.899 224 Q HN 0.389 nan 8.270 nan 0.000 0.423 225 I N -1.508 118.941 120.570 -0.202 0.000 2.286 225 I HA -0.226 3.945 4.170 0.000 0.000 0.248 225 I C 1.980 178.045 176.117 -0.086 0.000 1.115 225 I CA 1.395 62.551 61.300 -0.239 0.000 1.392 225 I CB -0.482 37.090 38.000 -0.713 0.000 1.065 225 I HN 0.135 nan 8.210 nan 0.000 0.418 226 L N 0.519 121.681 121.223 -0.102 0.000 2.093 226 L HA -0.117 4.223 4.340 0.000 0.000 0.208 226 L C 2.279 179.146 176.870 -0.005 0.000 1.085 226 L CA 1.523 56.339 54.840 -0.039 0.000 0.755 226 L CB -0.829 41.210 42.059 -0.033 0.000 0.904 226 L HN 0.314 nan 8.230 nan 0.000 0.435 227 N N -0.704 117.988 118.700 -0.014 0.000 2.188 227 N HA -0.063 4.677 4.740 0.000 0.000 0.184 227 N C 0.676 176.163 175.510 -0.038 0.000 1.018 227 N CA 0.568 53.590 53.050 -0.045 0.000 0.858 227 N CB -0.050 38.379 38.487 -0.097 0.000 0.989 227 N HN 0.009 nan 8.380 nan 0.000 0.426 231 Q N 2.218 122.027 119.800 0.015 0.000 2.354 231 Q HA 0.186 4.526 4.340 0.000 0.000 0.244 231 Q C -1.040 174.995 176.000 0.058 0.000 0.969 231 Q CA 0.600 56.411 55.803 0.013 0.000 0.885 231 Q CB 0.891 29.606 28.738 -0.038 0.000 1.241 231 Q HN 0.148 nan 8.270 nan 0.000 0.461 232 K N 1.137 121.575 120.400 0.063 0.000 3.730 232 K HA -0.194 4.126 4.320 0.000 0.000 0.276 232 K C -1.931 174.730 176.600 0.100 0.000 0.904 232 K CA 0.793 57.135 56.287 0.092 0.000 0.741 232 K CB -1.242 31.326 32.500 0.113 0.000 1.542 232 K HN 0.475 nan 8.250 nan 0.000 0.446 233 P HA -0.160 nan 4.420 nan 0.000 0.222 233 P C -0.432 176.920 177.300 0.088 0.000 1.153 233 P CA 0.774 63.922 63.100 0.080 0.000 0.798 233 P CB 0.125 31.864 31.700 0.065 0.000 0.796 234 R N -0.488 120.089 120.500 0.128 0.000 3.336 234 R HA -0.118 4.222 4.340 0.000 0.000 0.260 234 R C 1.218 177.555 176.300 0.060 0.000 1.032 234 R CA 0.654 56.852 56.100 0.164 0.000 0.693 234 R CB -2.917 27.452 30.300 0.115 0.000 1.134 234 R HN 0.439 nan 8.270 nan 0.000 0.433 235 T N -2.642 111.978 114.554 0.110 0.000 2.803 235 T HA -0.287 4.064 4.350 0.000 0.000 0.269 235 T C 1.692 176.430 174.700 0.063 0.000 1.052 235 T CA 1.543 63.686 62.100 0.071 0.000 1.136 235 T CB -0.392 68.525 68.868 0.082 0.000 0.864 235 T HN 0.652 nan 8.240 nan 0.000 0.467 236 Y N 1.807 122.138 120.300 0.051 0.000 2.298 236 Y HA 0.046 4.597 4.550 0.000 0.000 0.287 236 Y C 1.949 177.914 175.900 0.108 0.000 1.164 236 Y CA 0.533 58.673 58.100 0.066 0.000 1.229 236 Y CB -0.899 37.587 38.460 0.043 0.000 0.977 236 Y HN 0.190 nan 8.280 nan 0.000 0.538 237 L N 0.712 121.519 121.223 -0.694 0.000 2.191 237 L HA -0.205 4.135 4.340 0.000 0.000 0.212 237 L C 1.968 178.751 176.870 -0.145 0.000 1.103 237 L CA 1.080 55.631 54.840 -0.481 0.000 0.769 237 L CB -0.654 41.160 42.059 -0.410 0.000 0.908 237 L HN 0.311 nan 8.230 nan 0.000 0.438 238 N N 0.242 118.892 118.700 -0.083 0.000 2.061 238 N HA -0.198 4.542 4.740 0.000 0.000 0.193 238 N C 1.402 176.895 175.510 -0.028 0.000 1.030 238 N CA 1.626 54.653 53.050 -0.038 0.000 0.856 238 N CB -0.275 38.207 38.487 -0.008 0.000 1.023 238 N HN 0.374 nan 8.380 nan 0.000 0.424 239 D N -1.069 119.339 120.400 0.014 0.000 2.216 239 D HA -0.054 4.586 4.640 0.000 0.000 0.208 239 D C 1.817 178.140 176.300 0.039 0.000 0.960 239 D CA 0.261 54.281 54.000 0.033 0.000 0.861 239 D CB -0.403 40.440 40.800 0.072 0.000 0.985 239 D HN 0.244 nan 8.370 nan 0.000 0.493 240 Y N 2.547 122.845 120.300 -0.003 0.000 2.181 240 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 240 Y C 2.294 178.195 175.900 0.001 0.000 1.146 240 Y CA 1.575 59.695 58.100 0.033 0.000 1.164 240 Y CB -0.294 38.229 38.460 0.105 0.000 0.982 240 Y HN -0.106 nan 8.280 nan 0.000 0.515 241 V N -1.184 118.694 119.914 -0.059 0.000 2.407 241 V HA -0.275 3.845 4.120 0.000 0.000 0.248 241 V C 2.031 178.056 176.094 -0.115 0.000 1.055 241 V CA 2.263 64.502 62.300 -0.101 0.000 1.049 241 V CB -0.783 30.959 31.823 -0.135 0.000 0.662 241 V HN 0.337 nan 8.190 nan 0.000 0.455 242 K N 0.353 120.676 120.400 -0.129 0.000 2.097 242 K HA -0.183 4.137 4.320 0.000 0.000 0.206 242 K C 2.324 178.845 176.600 -0.133 0.000 1.049 242 K CA 1.805 58.027 56.287 -0.107 0.000 0.933 242 K CB -0.263 32.188 32.500 -0.082 0.000 0.717 242 K HN 0.713 nan 8.250 nan 0.000 0.442 243 E N 1.064 121.145 120.200 -0.198 0.000 2.153 243 E HA -0.168 4.182 4.350 0.000 0.000 0.194 243 E C 1.191 177.629 176.600 -0.271 0.000 0.988 243 E CA 0.993 57.253 56.400 -0.234 0.000 0.811 243 E CB 0.312 29.832 29.700 -0.299 0.000 0.746 243 E HN 0.039 nan 8.360 nan 0.000 0.466 244 K N -0.783 119.440 120.400 -0.295 0.000 2.444 244 K HA 0.064 4.385 4.320 0.000 0.000 0.193 244 K C 0.902 177.396 176.600 -0.176 0.000 1.024 244 K CA 0.758 56.940 56.287 -0.175 0.000 1.077 244 K CB 0.954 33.419 32.500 -0.058 0.000 0.833 244 K HN 0.303 nan 8.250 nan 0.000 0.517 245 G N 1.239 109.916 108.800 -0.205 0.000 2.131 245 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 245 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 245 G C -0.194 174.570 174.900 -0.227 0.000 0.990 245 G CA -0.357 44.567 45.100 -0.294 0.000 0.671 245 G HN 0.196 nan 8.290 nan 0.000 0.521 246 F N -0.580 119.312 119.950 -0.096 0.000 2.538 246 F HA 0.653 5.180 4.527 0.000 0.000 0.325 246 F C 1.100 176.718 175.800 -0.303 0.000 1.066 246 F CA -0.469 57.454 58.000 -0.128 0.000 0.946 246 F CB 1.621 40.541 39.000 -0.134 0.000 1.199 246 F HN 0.034 nan 8.300 nan 0.000 0.473 247 N N 1.049 119.662 118.700 -0.144 0.000 2.710 247 N HA -0.232 4.508 4.740 0.000 0.000 0.249 247 N C 0.837 176.264 175.510 -0.138 0.000 1.059 247 N CA 0.698 53.595 53.050 -0.256 0.000 0.720 247 N CB -0.411 37.636 38.487 -0.734 0.000 0.983 247 N HN 0.675 nan 8.380 nan 0.000 0.544 248 K N -0.882 119.475 120.400 -0.073 0.000 2.152 248 K HA -0.103 4.217 4.320 0.000 0.000 0.206 248 K C 0.878 177.458 176.600 -0.034 0.000 1.048 248 K CA 1.611 57.868 56.287 -0.051 0.000 0.933 248 K CB -0.124 32.356 32.500 -0.034 0.000 0.721 248 K HN 0.721 nan 8.250 nan 0.000 0.447 249 N N 0.000 118.687 118.700 -0.022 0.000 1.763 249 N HA 0.000 4.740 4.740 0.000 0.000 0.220 249 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 249 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667