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 2qbf_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -0.867 113.686 114.554 -0.001 0.000 2.813 2 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 2 T C 1.407 176.107 174.700 -0.001 0.000 1.036 2 T CA 0.165 62.265 62.100 -0.001 0.000 1.044 2 T CB 0.537 69.405 68.868 -0.001 0.000 0.993 2 T HN 1.275 nan 8.240 nan 0.000 0.535 3 V N 2.120 122.034 119.914 -0.001 0.000 2.233 3 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 3 V C 2.818 178.912 176.094 -0.000 0.000 1.050 3 V CA 2.388 64.688 62.300 -0.001 0.000 1.010 3 V CB -1.440 30.382 31.823 -0.000 0.000 0.637 3 V HN 0.900 nan 8.190 nan 0.000 0.444 4 N N -0.223 118.476 118.700 -0.000 0.000 2.096 4 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 4 N C 1.906 177.416 175.510 -0.000 0.000 1.017 4 N CA 1.899 54.949 53.050 -0.000 0.000 0.870 4 N CB -0.281 38.206 38.487 -0.000 0.000 1.024 4 N HN 0.612 nan 8.380 nan 0.000 0.434 5 Q N -0.125 119.675 119.800 -0.000 0.000 1.993 5 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 5 Q C 2.186 178.186 176.000 -0.000 0.000 0.984 5 Q CA 1.171 56.974 55.803 -0.000 0.000 0.837 5 Q CB -0.343 28.394 28.738 -0.001 0.000 0.902 5 Q HN 0.414 nan 8.270 nan 0.000 0.423 6 L N 0.398 121.620 121.223 -0.000 0.000 2.081 6 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 6 L C 2.421 179.291 176.870 -0.000 0.000 1.080 6 L CA 0.802 55.642 54.840 -0.000 0.000 0.754 6 L CB -0.612 41.446 42.059 -0.000 0.000 0.893 6 L HN 0.109 nan 8.230 nan 0.000 0.433 7 V N -0.327 119.587 119.914 -0.000 0.000 2.343 7 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 7 V C 2.527 178.621 176.094 -0.000 0.000 1.051 7 V CA 1.784 64.084 62.300 -0.000 0.000 1.036 7 V CB -0.633 31.190 31.823 -0.000 0.000 0.654 7 V HN 0.428 nan 8.190 nan 0.000 0.451 8 R N -0.048 120.452 120.500 -0.000 0.000 2.153 8 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 8 R C 0.782 177.082 176.300 -0.000 0.000 1.072 8 R CA 0.611 56.711 56.100 -0.000 0.000 0.990 8 R CB 0.124 30.424 30.300 -0.000 0.000 0.889 8 R HN 0.173 nan 8.270 nan 0.000 0.452 9 K N 0.401 120.801 120.400 -0.000 0.000 2.896 9 K HA 0.263 4.583 4.320 -0.000 0.000 0.228 9 K C -2.825 173.775 176.600 -0.000 0.000 1.151 9 K CA -2.347 53.940 56.287 -0.000 0.000 1.035 9 K CB 0.971 33.471 32.500 -0.000 0.000 1.263 9 K HN -0.238 nan 8.250 nan 0.000 0.574 10 P HA 0.016 nan 4.420 nan 0.000 0.272 10 P C -0.560 176.739 177.300 -0.000 0.000 1.239 10 P CA -0.090 63.010 63.100 -0.000 0.000 0.807 10 P CB 0.469 32.169 31.700 -0.000 0.000 0.951 11 R N 0.687 121.187 120.500 -0.000 0.000 2.401 11 R HA 0.397 4.737 4.340 -0.000 0.000 0.299 11 R C -0.026 176.274 176.300 -0.000 0.000 1.064 11 R CA -0.129 55.970 56.100 -0.001 0.000 1.000 11 R CB 0.029 30.328 30.300 -0.001 0.000 0.973 11 R HN 0.476 nan 8.270 nan 0.000 0.438 12 A N 4.953 127.773 122.820 -0.000 0.000 2.328 12 A HA 0.313 4.633 4.320 -0.000 0.000 0.284 12 A C 0.872 178.456 177.584 -0.000 0.000 1.160 12 A CA -0.674 51.363 52.037 -0.000 0.000 0.818 12 A CB 0.607 19.607 19.000 -0.000 0.000 1.087 12 A HN 0.638 nan 8.150 nan 0.000 0.504 13 R N 1.763 122.263 120.500 -0.000 0.000 0.783 13 R HA 0.329 4.669 4.340 -0.000 0.000 0.060 13 R C -0.230 176.070 176.300 -0.000 0.000 0.533 13 R CA 0.283 56.383 56.100 -0.000 0.000 2.119 13 R CB -0.771 29.529 30.300 -0.000 0.000 0.516 13 R HN 0.791 nan 8.270 nan 0.000 0.787 14 K N -0.080 120.320 120.400 -0.000 0.000 2.636 14 K HA 0.074 4.394 4.320 -0.000 0.000 0.268 14 K C -0.851 175.750 176.600 0.001 0.000 0.958 14 K CA -0.573 55.714 56.287 0.000 0.000 0.875 14 K CB 1.000 33.499 32.500 -0.001 0.000 1.382 14 K HN 0.244 nan 8.250 nan 0.000 0.405 15 V N 0.429 120.344 119.914 0.002 0.000 2.162 15 V HA 0.588 4.708 4.120 -0.000 0.000 0.255 15 V C 0.782 176.878 176.094 0.003 0.000 1.304 15 V CA -0.323 61.979 62.300 0.003 0.000 1.198 15 V CB -0.400 31.426 31.823 0.005 0.000 1.333 15 V HN 0.792 nan 8.190 nan 0.000 0.493 16 A N 4.446 127.267 122.820 0.002 0.000 2.567 16 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 16 A C 0.626 178.212 177.584 0.003 0.000 1.053 16 A CA 0.130 52.167 52.037 0.001 0.000 0.755 16 A CB -0.017 18.983 19.000 -0.001 0.000 0.978 16 A HN 1.076 nan 8.150 nan 0.000 0.507 17 K N 1.855 122.257 120.400 0.003 0.000 2.118 17 K HA 0.623 4.943 4.320 -0.000 0.000 0.254 17 K C 0.043 176.647 176.600 0.005 0.000 0.961 17 K CA -0.264 56.028 56.287 0.008 0.000 0.876 17 K CB 1.235 33.741 32.500 0.010 0.000 1.077 17 K HN 0.429 nan 8.250 nan 0.000 0.440 18 S N 0.894 116.601 115.700 0.012 0.000 2.565 18 S HA 0.137 4.607 4.470 -0.000 0.000 0.274 18 S C 0.151 174.754 174.600 0.005 0.000 1.309 18 S CA -0.673 57.533 58.200 0.010 0.000 1.043 18 S CB 0.118 63.331 63.200 0.021 0.000 0.939 18 S HN 0.649 nan 8.310 nan 0.000 0.504 19 N N 1.565 120.256 118.700 -0.014 0.000 2.515 19 N HA 0.032 4.772 4.740 -0.000 0.000 0.185 19 N C -0.140 175.329 175.510 -0.068 0.000 1.109 19 N CA 0.640 53.664 53.050 -0.044 0.000 0.903 19 N CB 0.332 38.780 38.487 -0.065 0.000 0.969 19 N HN 0.596 nan 8.380 nan 0.000 0.450 20 V N -0.799 119.113 119.914 -0.004 0.000 2.595 20 V HA 0.328 4.448 4.120 -0.000 0.000 0.269 20 V C -2.763 173.453 176.094 0.203 0.000 0.982 20 V CA -1.715 60.634 62.300 0.082 0.000 0.873 20 V CB 1.719 33.605 31.823 0.106 0.000 1.051 20 V HN -0.111 nan 8.190 nan 0.000 0.466 21 P HA 0.234 nan 4.420 nan 0.000 0.231 21 P C 0.864 178.164 177.300 0.000 0.000 1.756 21 P CA 0.310 63.486 63.100 0.127 0.000 0.990 21 P CB 0.712 32.523 31.700 0.185 0.000 1.973 22 A N 2.050 124.863 122.820 -0.012 0.000 2.265 22 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 22 A C 0.739 178.177 177.584 -0.244 0.000 1.255 22 A CA -0.203 51.723 52.037 -0.185 0.000 0.862 22 A CB -1.076 17.865 19.000 -0.098 0.000 0.852 22 A HN 0.451 nan 8.150 nan 0.000 0.484 23 L N -2.356 118.727 121.223 -0.234 0.000 0.658 23 L HA -0.280 4.060 4.340 -0.000 0.000 0.357 23 L C 0.581 177.377 176.870 -0.124 0.000 1.005 23 L CA 1.613 56.327 54.840 -0.210 0.000 1.221 23 L CB -0.717 41.135 42.059 -0.345 0.000 0.022 23 L HN 0.789 nan 8.230 nan 0.000 0.119 24 E N 1.697 121.849 120.200 -0.081 0.000 3.049 24 E HA -0.205 4.145 4.350 -0.000 0.000 0.272 24 E C 0.739 177.314 176.600 -0.042 0.000 1.051 24 E CA 1.624 57.992 56.400 -0.053 0.000 0.813 24 E CB -1.269 28.397 29.700 -0.056 0.000 1.409 24 E HN 2.176 nan 8.360 nan 0.000 0.454 25 A N -1.622 121.173 122.820 -0.042 0.000 2.475 25 A HA -0.265 4.055 4.320 -0.000 0.000 0.295 25 A C 0.274 177.840 177.584 -0.030 0.000 1.457 25 A CA 1.035 53.056 52.037 -0.027 0.000 0.734 25 A CB -2.266 16.724 19.000 -0.016 0.000 1.118 25 A HN 0.461 nan 8.150 nan 0.000 0.400 26 C N 2.054 121.329 119.300 -0.042 0.000 2.358 26 C HA 0.633 5.093 4.460 -0.000 0.000 0.342 26 C C 0.356 175.329 174.990 -0.027 0.000 1.234 26 C CA -0.395 58.599 59.018 -0.040 0.000 1.969 26 C CB 1.079 28.782 27.740 -0.062 0.000 2.346 26 C HN 0.734 nan 8.230 nan 0.000 0.525 27 P HA -0.058 nan 4.420 nan 0.000 0.226 27 P C -0.131 177.166 177.300 -0.005 0.000 1.153 27 P CA 1.502 64.598 63.100 -0.007 0.000 0.777 27 P CB 0.401 32.097 31.700 -0.006 0.000 0.794 28 Q N -1.961 117.826 119.800 -0.022 0.000 2.702 28 Q HA 0.488 4.828 4.340 -0.000 0.000 0.289 28 Q C -1.112 174.855 176.000 -0.054 0.000 0.923 28 Q CA -0.837 54.949 55.803 -0.027 0.000 0.787 28 Q CB 1.220 29.952 28.738 -0.010 0.000 1.476 28 Q HN -0.220 nan 8.270 nan 0.000 0.402 29 K N 0.754 121.114 120.400 -0.066 0.000 2.508 29 K HA 0.501 4.821 4.320 -0.000 0.000 0.260 29 K C -1.191 175.376 176.600 -0.055 0.000 0.949 29 K CA -0.770 55.468 56.287 -0.082 0.000 0.834 29 K CB 3.184 35.598 32.500 -0.142 0.000 1.365 29 K HN 0.667 nan 8.250 nan 0.000 0.437 30 R N 0.296 120.771 120.500 -0.042 0.000 2.297 30 R HA 0.518 4.858 4.340 -0.000 0.000 0.308 30 R C -0.080 176.209 176.300 -0.018 0.000 1.029 30 R CA -0.205 55.883 56.100 -0.021 0.000 0.929 30 R CB 0.880 31.174 30.300 -0.012 0.000 1.046 30 R HN 0.755 nan 8.270 nan 0.000 0.461 31 G N 1.047 109.844 108.800 -0.006 0.000 2.568 31 G HA2 0.397 4.357 3.960 -0.000 0.000 0.313 31 G HA3 0.397 4.357 3.960 -0.000 0.000 0.313 31 G C 0.056 174.964 174.900 0.013 0.000 1.227 31 G CA -0.711 44.390 45.100 0.003 0.000 0.979 31 G HN 0.448 nan 8.290 nan 0.000 0.486 32 V N -1.066 118.856 119.914 0.013 0.000 3.379 32 V HA 0.157 4.277 4.120 -0.000 0.000 0.249 32 V C 0.910 177.000 176.094 -0.006 0.000 1.184 32 V CA 0.279 62.585 62.300 0.010 0.000 1.106 32 V CB -0.396 31.432 31.823 0.007 0.000 0.826 32 V HN 0.972 nan 8.190 nan 0.000 0.465 33 C N 1.675 120.974 119.300 -0.002 0.000 2.624 33 C HA -0.169 4.291 4.460 -0.000 0.000 0.284 33 C C 1.773 176.727 174.990 -0.059 0.000 0.867 33 C CA 0.601 59.614 59.018 -0.008 0.000 2.787 33 C CB -1.877 25.864 27.740 0.001 0.000 1.614 33 C HN 0.665 nan 8.230 nan 0.000 0.398 34 T N 1.502 116.035 114.554 -0.034 0.000 2.942 34 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 34 T C 0.814 175.467 174.700 -0.078 0.000 1.062 34 T CA 1.667 63.730 62.100 -0.062 0.000 1.139 34 T CB -0.007 68.859 68.868 -0.004 0.000 0.883 34 T HN 0.760 nan 8.240 nan 0.000 0.468 35 R N 0.345 120.816 120.500 -0.048 0.000 2.690 35 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 35 R C -2.300 173.931 176.300 -0.115 0.000 1.037 35 R CA -0.732 55.285 56.100 -0.139 0.000 0.877 35 R CB 1.146 31.308 30.300 -0.230 0.000 1.255 35 R HN -0.034 nan 8.270 nan 0.000 0.467 36 V N 0.956 120.744 119.914 -0.211 0.000 2.349 36 V HA 0.624 4.744 4.120 -0.000 0.000 0.284 36 V C -0.805 175.190 176.094 -0.165 0.000 1.014 36 V CA -0.656 61.597 62.300 -0.079 0.000 0.826 36 V CB 0.663 32.503 31.823 0.029 0.000 1.009 36 V HN 0.638 nan 8.190 nan 0.000 0.431 37 Y N 2.674 122.996 120.300 0.036 0.000 2.613 37 Y HA 0.769 5.319 4.550 -0.000 0.000 0.359 37 Y C 1.381 177.299 175.900 0.029 0.000 1.289 37 Y CA 0.009 58.130 58.100 0.034 0.000 1.460 37 Y CB 1.494 39.976 38.460 0.036 0.000 1.622 37 Y HN 0.725 nan 8.280 nan 0.000 0.631 38 T N -2.365 112.348 114.554 0.265 0.000 4.667 38 T HA 0.146 4.496 4.350 -0.000 0.000 0.229 38 T C -0.635 174.142 174.700 0.128 0.000 0.931 38 T CA -0.747 61.442 62.100 0.149 0.000 1.277 38 T CB -1.260 67.671 68.868 0.105 0.000 0.815 38 T HN 0.566 nan 8.240 nan 0.000 0.534 39 T N 1.451 116.075 114.554 0.117 0.000 2.663 39 T HA 0.422 4.771 4.350 -0.000 0.000 0.325 39 T C 0.801 175.532 174.700 0.051 0.000 1.059 39 T CA -0.173 61.959 62.100 0.055 0.000 1.039 39 T CB 0.321 69.193 68.868 0.008 0.000 0.996 39 T HN 0.653 nan 8.240 nan 0.000 0.539 40 T N -1.071 113.498 114.554 0.025 0.000 2.929 40 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 40 T C -2.511 172.191 174.700 0.005 0.000 1.014 40 T CA -1.881 60.231 62.100 0.020 0.000 1.051 40 T CB 1.007 69.883 68.868 0.013 0.000 1.028 40 T HN 0.558 nan 8.240 nan 0.000 0.485 41 P HA 0.163 nan 4.420 nan 0.000 0.271 41 P C 0.718 178.007 177.300 -0.020 0.000 1.244 41 P CA -0.579 62.510 63.100 -0.018 0.000 0.793 41 P CB 0.856 32.545 31.700 -0.019 0.000 0.984 42 K N 1.235 121.618 120.400 -0.028 0.000 2.008 42 K HA -0.152 4.168 4.320 -0.000 0.000 0.226 42 K C 1.712 178.301 176.600 -0.019 0.000 0.994 42 K CA 1.833 58.105 56.287 -0.025 0.000 1.069 42 K CB -0.556 31.926 32.500 -0.030 0.000 0.760 42 K HN 0.456 nan 8.250 nan 0.000 0.465 43 K N -0.209 120.180 120.400 -0.018 0.000 2.344 43 K HA 0.110 4.430 4.320 -0.000 0.000 0.229 43 K C -0.524 176.069 176.600 -0.012 0.000 1.112 43 K CA -0.061 56.218 56.287 -0.014 0.000 0.850 43 K CB -1.199 31.293 32.500 -0.014 0.000 1.311 43 K HN 0.201 nan 8.250 nan 0.000 0.448 44 P HA -0.141 nan 4.420 nan 0.000 0.219 44 P C -0.593 176.701 177.300 -0.009 0.000 1.146 44 P CA 1.178 64.272 63.100 -0.010 0.000 0.808 44 P CB -0.064 31.630 31.700 -0.011 0.000 0.779 45 N N -0.460 118.233 118.700 -0.012 0.000 2.477 45 N HA 0.367 5.107 4.740 -0.000 0.000 0.284 45 N C -0.641 174.865 175.510 -0.006 0.000 1.182 45 N CA -0.540 52.504 53.050 -0.010 0.000 0.949 45 N CB 1.160 39.638 38.487 -0.015 0.000 1.204 45 N HN -0.106 nan 8.380 nan 0.000 0.526 46 S N 0.253 115.952 115.700 -0.001 0.000 2.614 46 S HA 0.776 5.246 4.470 -0.000 0.000 0.275 46 S C -1.498 173.108 174.600 0.010 0.000 1.161 46 S CA -0.302 57.900 58.200 0.004 0.000 0.969 46 S CB 0.923 64.126 63.200 0.004 0.000 1.059 46 S HN 0.834 nan 8.310 nan 0.000 0.482 47 A N 3.432 126.262 122.820 0.016 0.000 2.361 47 A HA 0.517 4.837 4.320 -0.000 0.000 0.297 47 A C -1.940 175.667 177.584 0.038 0.000 1.036 47 A CA -0.745 51.307 52.037 0.026 0.000 0.589 47 A CB 0.123 19.140 19.000 0.028 0.000 1.418 47 A HN 0.869 nan 8.150 nan 0.000 0.539 48 L N 1.051 122.303 121.223 0.049 0.000 2.843 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.234 48 L C 0.077 177.002 176.870 0.091 0.000 1.264 48 L CA -0.717 54.160 54.840 0.061 0.000 1.052 48 L CB 0.042 42.132 42.059 0.051 0.000 1.372 48 L HN 0.560 nan 8.230 nan 0.000 0.466 49 R N 1.291 121.867 120.500 0.126 0.000 2.494 49 R HA -0.030 4.310 4.340 -0.000 0.000 0.291 49 R C -0.091 176.352 176.300 0.238 0.000 0.953 49 R CA 0.366 56.627 56.100 0.269 0.000 1.098 49 R CB -0.184 30.261 30.300 0.241 0.000 0.911 49 R HN 0.070 nan 8.270 nan 0.000 0.407 50 K N 2.136 122.603 120.400 0.111 0.000 2.284 50 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 50 K C -0.432 176.072 176.600 -0.161 0.000 1.081 50 K CA -0.193 56.021 56.287 -0.122 0.000 0.910 50 K CB 0.927 33.200 32.500 -0.379 0.000 1.088 50 K HN 0.248 nan 8.250 nan 0.000 0.478 51 V N 1.451 121.389 119.914 0.040 0.000 3.204 51 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 51 V C -0.526 175.636 176.094 0.114 0.000 1.160 51 V CA -0.986 61.383 62.300 0.115 0.000 1.044 51 V CB 1.899 33.847 31.823 0.209 0.000 1.136 51 V HN 0.971 nan 8.190 nan 0.000 0.455 52 C N 0.997 120.390 119.300 0.155 0.000 3.199 52 C HA 0.699 5.159 4.460 -0.000 0.000 0.392 52 C C -0.824 174.270 174.990 0.173 0.000 1.050 52 C CA -0.945 58.168 59.018 0.159 0.000 1.222 52 C CB 1.089 28.878 27.740 0.083 0.000 1.595 52 C HN 1.061 nan 8.230 nan 0.000 0.560 53 R N 2.406 123.021 120.500 0.191 0.000 2.357 53 R HA 0.770 5.110 4.340 -0.000 0.000 0.296 53 R C -0.014 176.343 176.300 0.094 0.000 1.052 53 R CA -0.114 56.081 56.100 0.158 0.000 0.988 53 R CB 1.271 31.687 30.300 0.193 0.000 1.025 53 R HN 1.421 nan 8.270 nan 0.000 0.469 54 V N 1.120 121.084 119.914 0.083 0.000 3.074 54 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 54 V C -0.703 175.419 176.094 0.048 0.000 1.117 54 V CA -1.146 61.185 62.300 0.051 0.000 1.014 54 V CB 1.945 33.794 31.823 0.042 0.000 1.057 54 V HN 0.868 nan 8.190 nan 0.000 0.438 55 R N 2.291 122.811 120.500 0.033 0.000 2.477 55 R HA 0.559 4.899 4.340 -0.000 0.000 0.285 55 R C -0.640 175.684 176.300 0.041 0.000 1.415 55 R CA -0.613 55.513 56.100 0.043 0.000 1.446 55 R CB 0.437 30.754 30.300 0.028 0.000 1.110 55 R HN 0.893 nan 8.270 nan 0.000 0.590 56 L N 2.008 123.259 121.223 0.046 0.000 2.536 56 L HA -0.064 4.276 4.340 -0.000 0.000 0.294 56 L C 1.960 178.846 176.870 0.027 0.000 1.257 56 L CA 0.419 55.266 54.840 0.011 0.000 0.850 56 L CB 0.433 42.473 42.059 -0.032 0.000 1.105 56 L HN 0.661 nan 8.230 nan 0.000 0.517 57 T N -2.110 112.442 114.554 -0.004 0.000 2.946 57 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 57 T C 1.066 175.777 174.700 0.018 0.000 1.104 57 T CA 1.250 63.353 62.100 0.004 0.000 1.114 57 T CB -0.530 68.331 68.868 -0.013 0.000 0.867 57 T HN 0.776 nan 8.240 nan 0.000 0.513 58 N N 1.167 119.879 118.700 0.020 0.000 2.251 58 N HA 0.242 4.982 4.740 -0.000 0.000 0.217 58 N C 0.994 176.651 175.510 0.244 0.000 1.124 58 N CA 0.080 53.164 53.050 0.058 0.000 0.843 58 N CB -0.370 38.066 38.487 -0.085 0.000 1.024 58 N HN 0.579 nan 8.380 nan 0.000 0.501 59 G N 0.296 109.221 108.800 0.208 0.000 2.353 59 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.294 59 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.294 59 G C -1.126 173.959 174.900 0.309 0.000 1.077 59 G CA -0.260 44.963 45.100 0.205 0.000 1.098 59 G HN 0.313 nan 8.290 nan 0.000 0.511 60 F N 0.074 120.014 119.950 -0.018 0.000 2.539 60 F HA 0.403 4.930 4.527 0.000 0.000 0.328 60 F C 0.240 176.034 175.800 -0.009 0.000 1.148 60 F CA -1.459 56.532 58.000 -0.015 0.000 0.940 60 F CB 1.873 40.850 39.000 -0.037 0.000 1.194 60 F HN 0.065 nan 8.300 nan 0.000 0.438 61 E N 4.421 124.658 120.200 0.062 0.000 1.861 61 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 61 E C -0.310 176.352 176.600 0.104 0.000 1.137 61 E CA -0.074 56.364 56.400 0.063 0.000 0.944 61 E CB 0.764 30.475 29.700 0.019 0.000 1.092 61 E HN 0.408 nan 8.360 nan 0.000 0.420 62 V N -0.108 119.891 119.914 0.141 0.000 2.994 62 V HA 0.731 4.851 4.120 -0.000 0.000 0.318 62 V C 0.137 176.348 176.094 0.194 0.000 1.085 62 V CA -0.961 61.464 62.300 0.208 0.000 0.998 62 V CB 1.914 33.898 31.823 0.267 0.000 1.063 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 T N 0.307 115.004 114.554 0.237 0.000 2.786 63 T HA 0.738 5.088 4.350 -0.000 0.000 0.283 63 T C -0.167 174.691 174.700 0.264 0.000 0.992 63 T CA -0.100 62.123 62.100 0.205 0.000 0.954 63 T CB 0.878 69.832 68.868 0.143 0.000 0.934 63 T HN 1.432 nan 8.240 nan 0.000 0.440 64 S N 2.942 118.793 115.700 0.250 0.000 2.532 64 S HA 0.611 5.081 4.470 -0.000 0.000 0.301 64 S C -0.741 174.025 174.600 0.276 0.000 1.083 64 S CA -0.977 57.404 58.200 0.302 0.000 1.025 64 S CB 1.110 64.481 63.200 0.285 0.000 1.056 64 S HN 0.693 nan 8.310 nan 0.000 0.494 65 Y N 1.696 122.122 120.300 0.209 0.000 2.299 65 Y HA 0.528 5.078 4.550 -0.000 0.000 0.335 65 Y C -0.497 175.387 175.900 -0.027 0.000 1.287 65 Y CA -0.784 57.370 58.100 0.090 0.000 1.424 65 Y CB 0.530 39.065 38.460 0.126 0.000 1.326 65 Y HN 0.642 nan 8.280 nan 0.000 0.567 66 I N 4.128 124.156 120.570 -0.903 0.000 2.555 66 I HA 0.326 4.496 4.170 -0.000 0.000 0.275 66 I C 0.616 176.265 176.117 -0.780 0.000 1.082 66 I CA -0.259 60.642 61.300 -0.665 0.000 1.167 66 I CB 0.587 38.206 38.000 -0.635 0.000 1.312 66 I HN 0.739 nan 8.210 nan 0.000 0.493 67 G N 3.131 111.689 108.800 -0.403 0.000 2.732 67 G HA2 0.445 4.405 3.960 -0.000 0.000 0.244 67 G HA3 0.445 4.405 3.960 -0.000 0.000 0.244 67 G C 0.396 175.182 174.900 -0.190 0.000 1.226 67 G CA 0.396 45.426 45.100 -0.116 0.000 0.860 67 G HN 1.049 nan 8.290 nan 0.000 0.583 68 G N -0.733 107.842 108.800 -0.375 0.000 2.731 68 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 68 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 68 G C -0.282 174.456 174.900 -0.271 0.000 1.395 68 G CA -0.085 44.688 45.100 -0.545 0.000 0.870 68 G HN 0.832 nan 8.290 nan 0.000 0.591 69 E N 0.592 120.659 120.200 -0.221 0.000 2.217 69 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 69 E C 0.854 177.415 176.600 -0.066 0.000 1.068 69 E CA 0.629 56.960 56.400 -0.115 0.000 0.882 69 E CB 0.765 30.411 29.700 -0.091 0.000 1.039 69 E HN 2.079 nan 8.360 nan 0.000 0.418 70 G N 3.480 112.268 108.800 -0.019 0.000 3.379 70 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.653 70 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.653 70 G C -0.223 174.735 174.900 0.096 0.000 0.872 70 G CA 0.010 45.143 45.100 0.055 0.000 0.754 70 G HN 0.715 nan 8.290 nan 0.000 0.467 71 H N 0.907 119.932 119.070 -0.076 0.000 3.641 71 H HA 0.772 5.328 4.556 -0.000 0.000 0.241 71 H C 0.757 176.058 175.328 -0.044 0.000 1.629 71 H CA -0.240 55.769 56.048 -0.065 0.000 1.609 71 H CB 0.916 30.629 29.762 -0.083 0.000 1.016 71 H HN 1.014 nan 8.280 nan 0.000 0.866 72 N N -0.226 118.224 118.700 -0.417 0.000 2.471 72 N HA 0.104 4.844 4.740 -0.000 0.000 0.253 72 N C -1.269 174.081 175.510 -0.266 0.000 1.451 72 N CA -0.227 52.595 53.050 -0.379 0.000 1.068 72 N CB -0.731 37.661 38.487 -0.157 0.000 1.396 72 N HN 0.409 nan 8.380 nan 0.000 0.524 73 L N 0.395 121.449 121.223 -0.282 0.000 2.375 73 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 73 L C 0.954 177.789 176.870 -0.058 0.000 1.107 73 L CA -0.394 54.423 54.840 -0.038 0.000 0.806 73 L CB 1.164 43.312 42.059 0.147 0.000 1.146 73 L HN 0.133 nan 8.230 nan 0.000 0.447 74 Q N 0.705 120.496 119.800 -0.015 0.000 3.082 74 Q HA 0.172 4.512 4.340 -0.000 0.000 0.197 74 Q C 0.429 176.424 176.000 -0.007 0.000 1.138 74 Q CA -0.597 55.201 55.803 -0.009 0.000 0.544 74 Q CB 0.725 29.473 28.738 0.017 0.000 4.702 74 Q HN 0.625 nan 8.270 nan 0.000 0.323 75 E N -0.628 119.577 120.200 0.008 0.000 2.460 75 E HA -0.005 4.345 4.350 -0.000 0.000 0.200 75 E C 0.370 176.804 176.600 -0.276 0.000 1.011 75 E CA 0.184 56.526 56.400 -0.096 0.000 0.912 75 E CB 0.573 30.235 29.700 -0.062 0.000 0.953 75 E HN 0.444 nan 8.360 nan 0.000 0.494 76 H N -0.735 118.331 119.070 -0.008 0.000 2.885 76 H HA 0.212 4.768 4.556 -0.000 0.000 0.254 76 H C -0.399 174.929 175.328 0.000 0.000 1.185 76 H CA -0.197 55.850 56.048 -0.002 0.000 1.029 76 H CB 1.077 30.837 29.762 -0.005 0.000 1.743 76 H HN -0.110 nan 8.280 nan 0.000 0.632 77 S N 2.076 117.819 115.700 0.072 0.000 2.443 77 S HA 0.116 4.586 4.470 -0.000 0.000 0.284 77 S C 0.573 175.196 174.600 0.039 0.000 1.206 77 S CA -0.384 57.846 58.200 0.050 0.000 1.074 77 S CB 0.228 63.448 63.200 0.032 0.000 0.963 77 S HN 0.084 nan 8.310 nan 0.000 0.501 78 V N 7.973 127.910 119.914 0.039 0.000 2.415 78 V HA 0.225 4.345 4.120 -0.000 0.000 0.267 78 V C 0.581 176.691 176.094 0.026 0.000 1.042 78 V CA 0.019 62.337 62.300 0.030 0.000 1.000 78 V CB -0.656 31.184 31.823 0.028 0.000 1.015 78 V HN 0.723 nan 8.190 nan 0.000 0.478 79 I N 2.906 123.491 120.570 0.026 0.000 3.237 79 I HA 0.762 4.932 4.170 -0.000 0.000 0.308 79 I C -1.016 175.113 176.117 0.021 0.000 1.093 79 I CA -1.346 59.971 61.300 0.028 0.000 1.001 79 I CB 2.246 40.269 38.000 0.039 0.000 1.245 79 I HN 0.380 nan 8.210 nan 0.000 0.485 80 L N 2.870 124.108 121.223 0.024 0.000 2.349 80 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 80 L C -0.569 176.317 176.870 0.025 0.000 0.996 80 L CA -0.536 54.313 54.840 0.015 0.000 0.825 80 L CB 1.390 43.458 42.059 0.014 0.000 1.243 80 L HN 0.411 nan 8.230 nan 0.000 0.412 81 I N 4.086 124.658 120.570 0.004 0.000 2.575 81 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 81 I C 1.086 177.225 176.117 0.036 0.000 1.085 81 I CA 0.303 61.613 61.300 0.016 0.000 1.403 81 I CB 1.300 39.248 38.000 -0.088 0.000 1.409 81 I HN 0.772 nan 8.210 nan 0.000 0.557 82 R N 3.636 124.201 120.500 0.108 0.000 2.098 82 R HA 0.329 4.669 4.340 -0.000 0.000 0.203 82 R C 0.357 176.737 176.300 0.133 0.000 1.166 82 R CA 0.870 57.035 56.100 0.108 0.000 1.090 82 R CB 0.416 30.799 30.300 0.139 0.000 0.992 82 R HN 0.833 nan 8.270 nan 0.000 0.477 83 G N -0.595 108.335 108.800 0.217 0.000 2.607 83 G HA2 0.221 4.181 3.960 -0.000 0.000 0.613 83 G HA3 0.221 4.181 3.960 -0.000 0.000 0.613 83 G C -0.429 174.482 174.900 0.019 0.000 1.099 83 G CA -0.511 44.743 45.100 0.258 0.000 1.280 83 G HN 0.676 nan 8.290 nan 0.000 0.573 84 G N 1.578 110.282 108.800 -0.159 0.000 2.152 84 G HA2 0.726 4.686 3.960 -0.000 0.000 0.290 84 G HA3 0.726 4.686 3.960 -0.000 0.000 0.290 84 G C 0.082 174.656 174.900 -0.543 0.000 1.307 84 G CA 0.035 44.900 45.100 -0.391 0.000 1.289 84 G HN 1.161 nan 8.290 nan 0.000 0.612 85 R N 0.288 120.584 120.500 -0.340 0.000 2.905 85 R HA 0.481 4.821 4.340 -0.000 0.000 0.273 85 R C -1.039 175.133 176.300 -0.212 0.000 1.033 85 R CA -0.186 55.755 56.100 -0.265 0.000 1.182 85 R CB 0.691 30.868 30.300 -0.205 0.000 1.097 85 R HN 0.204 nan 8.270 nan 0.000 0.504 86 V N 1.999 121.831 119.914 -0.137 0.000 2.447 86 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 86 V C 1.102 177.130 176.094 -0.109 0.000 1.021 86 V CA -0.784 61.444 62.300 -0.118 0.000 0.850 86 V CB 1.215 32.942 31.823 -0.159 0.000 1.005 86 V HN 0.974 nan 8.190 nan 0.000 0.426 87 K N 2.596 122.940 120.400 -0.094 0.000 2.089 87 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 87 K C 1.067 177.623 176.600 -0.072 0.000 1.048 87 K CA 2.277 58.519 56.287 -0.075 0.000 0.926 87 K CB 0.190 32.654 32.500 -0.060 0.000 0.714 87 K HN 0.717 nan 8.250 nan 0.000 0.448 88 D N -0.197 120.151 120.400 -0.086 0.000 2.340 88 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 88 D C -0.498 175.758 176.300 -0.074 0.000 1.039 88 D CA 0.400 54.355 54.000 -0.075 0.000 0.866 88 D CB 0.350 41.104 40.800 -0.077 0.000 0.913 88 D HN 0.064 nan 8.370 nan 0.000 0.523 89 L N 2.488 123.660 121.223 -0.085 0.000 2.401 89 L HA 0.313 4.653 4.340 -0.000 0.000 0.263 89 L C -2.414 174.426 176.870 -0.051 0.000 1.004 89 L CA -1.696 53.108 54.840 -0.061 0.000 0.881 89 L CB 1.632 43.652 42.059 -0.066 0.000 1.219 89 L HN -0.235 nan 8.230 nan 0.000 0.441 90 P HA 0.224 nan 4.420 nan 0.000 0.271 90 P C 0.812 178.090 177.300 -0.037 0.000 1.216 90 P CA 0.718 63.792 63.100 -0.044 0.000 0.776 90 P CB 1.846 33.522 31.700 -0.039 0.000 0.881 91 G N 2.094 110.869 108.800 -0.041 0.000 2.498 91 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.229 91 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.229 91 G C 0.079 174.965 174.900 -0.023 0.000 1.156 91 G CA 0.148 45.233 45.100 -0.025 0.000 0.680 91 G HN 0.536 nan 8.290 nan 0.000 0.512 92 V N 2.166 122.074 119.914 -0.011 0.000 2.359 92 V HA 0.336 4.456 4.120 -0.000 0.000 0.248 92 V C 1.364 177.406 176.094 -0.087 0.000 1.091 92 V CA 1.110 63.423 62.300 0.022 0.000 1.103 92 V CB 0.312 32.183 31.823 0.079 0.000 1.176 92 V HN 0.485 nan 8.190 nan 0.000 0.488 93 R N 2.800 123.149 120.500 -0.250 0.000 2.577 93 R HA 0.350 4.690 4.340 -0.000 0.000 0.344 93 R C -0.897 174.948 176.300 -0.759 0.000 1.037 93 R CA -0.053 55.735 56.100 -0.519 0.000 1.102 93 R CB 0.548 30.465 30.300 -0.639 0.000 1.313 93 R HN 0.620 nan 8.270 nan 0.000 0.561 94 Y N -1.295 119.015 120.300 0.018 0.000 2.615 94 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 94 Y C -0.006 176.001 175.900 0.177 0.000 1.089 94 Y CA -1.084 57.039 58.100 0.037 0.000 1.049 94 Y CB 1.454 39.953 38.460 0.066 0.000 1.296 94 Y HN -0.084 nan 8.280 nan 0.000 0.470 95 H N -0.670 118.550 119.070 0.251 0.000 2.679 95 H HA 0.506 5.062 4.556 -0.000 0.000 0.367 95 H C -0.832 174.579 175.328 0.138 0.000 1.162 95 H CA -1.170 54.992 56.048 0.190 0.000 1.181 95 H CB 2.136 31.995 29.762 0.161 0.000 1.693 95 H HN 0.655 nan 8.280 nan 0.000 0.538 96 T N 0.046 114.716 114.554 0.194 0.000 2.728 96 T HA 0.211 4.561 4.350 -0.000 0.000 0.296 96 T C 0.213 174.963 174.700 0.082 0.000 0.940 96 T CA -0.932 61.231 62.100 0.105 0.000 1.013 96 T CB 0.141 69.040 68.868 0.052 0.000 0.912 96 T HN 0.200 nan 8.240 nan 0.000 0.484 97 V N 5.755 125.715 119.914 0.077 0.000 2.416 97 V HA 0.064 4.184 4.120 -0.000 0.000 0.267 97 V C 1.287 177.411 176.094 0.050 0.000 1.007 97 V CA -0.241 62.094 62.300 0.057 0.000 1.102 97 V CB -1.174 30.674 31.823 0.042 0.000 1.035 97 V HN 0.782 nan 8.190 nan 0.000 0.473 98 R N 4.132 124.668 120.500 0.060 0.000 2.484 98 R HA 0.327 4.667 4.340 -0.000 0.000 0.293 98 R C 1.378 177.712 176.300 0.057 0.000 1.023 98 R CA 0.765 56.909 56.100 0.073 0.000 1.037 98 R CB 0.240 30.619 30.300 0.133 0.000 0.951 98 R HN 1.054 nan 8.270 nan 0.000 0.418 99 G N 0.984 109.812 108.800 0.047 0.000 2.218 99 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 99 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 99 G C 0.083 174.998 174.900 0.026 0.000 0.994 99 G CA -0.067 45.054 45.100 0.036 0.000 0.637 99 G HN 0.849 nan 8.290 nan 0.000 0.505 100 A N 0.369 123.205 122.820 0.026 0.000 2.306 100 A HA 0.915 5.235 4.320 -0.000 0.000 0.314 100 A C 1.249 178.845 177.584 0.020 0.000 1.164 100 A CA 0.426 52.475 52.037 0.020 0.000 0.822 100 A CB 0.628 19.639 19.000 0.019 0.000 1.130 100 A HN 1.511 nan 8.150 nan 0.000 0.496 101 L N -0.290 120.942 121.223 0.015 0.000 7.010 101 L HA -0.325 4.015 4.340 -0.000 0.000 0.053 101 L C 0.610 177.489 176.870 0.016 0.000 1.604 101 L CA 1.007 55.856 54.840 0.015 0.000 1.640 101 L CB -0.700 41.369 42.059 0.016 0.000 2.749 101 L HN 0.796 nan 8.230 nan 0.000 1.088 102 D N -0.311 120.099 120.400 0.018 0.000 2.392 102 D HA 0.022 4.662 4.640 -0.000 0.000 0.228 102 D C 0.388 176.699 176.300 0.018 0.000 1.003 102 D CA 0.667 54.678 54.000 0.017 0.000 0.917 102 D CB -0.406 40.407 40.800 0.021 0.000 0.890 102 D HN 0.370 nan 8.370 nan 0.000 0.532 103 C N 1.570 120.885 119.300 0.024 0.000 2.285 103 C HA 0.525 4.985 4.460 -0.000 0.000 0.335 103 C C 1.292 176.300 174.990 0.029 0.000 1.267 103 C CA -0.672 58.365 59.018 0.032 0.000 1.762 103 C CB -0.717 27.048 27.740 0.042 0.000 2.365 103 C HN 0.339 nan 8.230 nan 0.000 0.527 104 S N 5.301 121.017 115.700 0.025 0.000 2.549 104 S HA 0.821 5.291 4.470 -0.000 0.000 0.260 104 S C 0.254 174.878 174.600 0.040 0.000 1.217 104 S CA 0.208 58.422 58.200 0.024 0.000 1.001 104 S CB 0.670 63.875 63.200 0.009 0.000 1.059 104 S HN 1.406 nan 8.310 nan 0.000 0.537 105 G N -1.026 107.798 108.800 0.040 0.000 2.642 105 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 105 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 105 G C -0.979 173.949 174.900 0.047 0.000 1.341 105 G CA -0.851 44.285 45.100 0.061 0.000 0.916 105 G HN 0.812 nan 8.290 nan 0.000 0.474 106 V N 0.827 120.776 119.914 0.057 0.000 2.694 106 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 106 V C 0.198 176.300 176.094 0.014 0.000 1.054 106 V CA 0.095 62.399 62.300 0.007 0.000 1.161 106 V CB 0.424 32.216 31.823 -0.052 0.000 0.916 106 V HN 0.826 nan 8.190 nan 0.000 0.490 107 K N 3.015 123.413 120.400 -0.003 0.000 2.098 107 K HA 0.578 4.898 4.320 -0.000 0.000 0.258 107 K C 0.076 176.675 176.600 -0.003 0.000 0.973 107 K CA -0.733 55.554 56.287 0.001 0.000 0.898 107 K CB 0.539 33.037 32.500 -0.004 0.000 1.057 107 K HN 0.561 nan 8.250 nan 0.000 0.447 108 D N -1.770 118.633 120.400 0.004 0.000 2.946 108 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 108 D C -0.047 176.259 176.300 0.009 0.000 1.068 108 D CA 1.102 55.105 54.000 0.004 0.000 1.011 108 D CB -0.799 39.999 40.800 -0.003 0.000 1.105 108 D HN 0.640 nan 8.370 nan 0.000 0.425 109 R N 1.311 121.820 120.500 0.016 0.000 2.697 109 R HA 0.075 4.415 4.340 -0.000 0.000 0.265 109 R C 1.369 177.693 176.300 0.041 0.000 1.009 109 R CA 0.860 56.980 56.100 0.033 0.000 1.099 109 R CB 0.533 30.875 30.300 0.069 0.000 0.965 109 R HN -0.039 nan 8.270 nan 0.000 0.428 110 K N 2.008 122.436 120.400 0.047 0.000 2.757 110 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 110 K C -0.146 176.483 176.600 0.050 0.000 1.495 110 K CA 0.278 56.589 56.287 0.040 0.000 1.090 110 K CB 0.058 32.575 32.500 0.028 0.000 1.796 110 K HN 0.591 nan 8.250 nan 0.000 0.523 111 Q N 0.843 120.677 119.800 0.056 0.000 2.293 111 Q HA 0.457 4.797 4.340 -0.000 0.000 0.251 111 Q C -0.208 175.848 176.000 0.092 0.000 0.930 111 Q CA 0.236 56.075 55.803 0.061 0.000 0.893 111 Q CB 1.068 29.839 28.738 0.055 0.000 1.215 111 Q HN 0.379 nan 8.270 nan 0.000 0.425 112 A N 2.097 124.958 122.820 0.070 0.000 2.687 112 A HA -0.286 4.034 4.320 -0.000 0.000 0.299 112 A C 1.063 178.691 177.584 0.074 0.000 1.497 112 A CA 1.145 53.218 52.037 0.060 0.000 0.751 112 A CB -1.253 17.801 19.000 0.091 0.000 1.048 112 A HN 0.956 nan 8.150 nan 0.000 0.464 113 R N -0.079 120.458 120.500 0.062 0.000 2.096 113 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 113 R C 2.468 178.785 176.300 0.027 0.000 1.127 113 R CA 1.574 57.715 56.100 0.068 0.000 0.968 113 R CB -0.225 30.105 30.300 0.049 0.000 0.861 113 R HN 0.709 nan 8.270 nan 0.000 0.440 114 S N 0.819 116.512 115.700 -0.011 0.000 2.369 114 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 114 S C 0.559 175.106 174.600 -0.088 0.000 1.043 114 S CA 1.399 59.576 58.200 -0.038 0.000 1.074 114 S CB -0.143 63.030 63.200 -0.045 0.000 0.962 114 S HN 0.298 nan 8.310 nan 0.000 0.433 115 K N -0.042 120.235 120.400 -0.204 0.000 2.319 115 K HA 0.154 4.474 4.320 -0.000 0.000 0.265 115 K C -0.095 176.256 176.600 -0.415 0.000 1.000 115 K CA 0.205 56.214 56.287 -0.463 0.000 0.943 115 K CB -0.025 31.975 32.500 -0.834 0.000 0.950 115 K HN 0.415 nan 8.250 nan 0.000 0.485 116 Y N -1.156 119.150 120.300 0.011 0.000 4.881 116 Y HA -0.260 4.290 4.550 -0.000 0.000 0.241 116 Y C 0.821 176.724 175.900 0.005 0.000 0.985 116 Y CA 0.212 58.313 58.100 0.002 0.000 1.976 116 Y CB -2.298 36.162 38.460 -0.000 0.000 1.528 116 Y HN 0.996 nan 8.280 nan 0.000 0.581 117 G N 0.686 109.532 108.800 0.076 0.000 2.329 117 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.204 117 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.204 117 G C -0.697 174.242 174.900 0.066 0.000 0.435 117 G CA 0.245 45.377 45.100 0.054 0.000 0.977 117 G HN 0.858 nan 8.290 nan 0.000 0.366 118 V N 4.195 124.141 119.914 0.054 0.000 2.624 118 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 118 V C 0.219 176.333 176.094 0.033 0.000 1.077 118 V CA -1.419 60.911 62.300 0.050 0.000 0.905 118 V CB 1.751 33.615 31.823 0.068 0.000 1.025 118 V HN 0.841 nan 8.190 nan 0.000 0.440 119 K N 3.533 123.948 120.400 0.025 0.000 2.319 119 K HA 0.272 4.592 4.320 -0.000 0.000 0.265 119 K C 0.438 177.050 176.600 0.018 0.000 1.000 119 K CA -0.585 55.713 56.287 0.018 0.000 0.943 119 K CB 1.053 33.562 32.500 0.014 0.000 0.950 119 K HN 0.843 nan 8.250 nan 0.000 0.485 120 R N 2.132 122.641 120.500 0.015 0.000 2.570 120 R HA 0.052 4.392 4.340 -0.000 0.000 0.277 120 R C -1.504 174.804 176.300 0.013 0.000 1.039 120 R CA -0.985 55.124 56.100 0.015 0.000 1.065 120 R CB -0.294 30.014 30.300 0.012 0.000 0.964 120 R HN 0.428 nan 8.270 nan 0.000 0.428 121 P HA -0.145 nan 4.420 nan 0.000 0.209 121 P C -0.499 176.806 177.300 0.008 0.000 1.053 121 P CA 1.269 64.375 63.100 0.011 0.000 0.855 121 P CB 0.130 31.837 31.700 0.011 0.000 0.566 122 K N -2.357 118.047 120.400 0.007 0.000 2.586 122 K HA 0.534 4.854 4.320 -0.000 0.000 0.198 122 K C 0.562 177.165 176.600 0.006 0.000 1.170 122 K CA -0.061 56.230 56.287 0.006 0.000 1.069 122 K CB 0.179 32.682 32.500 0.005 0.000 0.944 122 K HN 0.294 nan 8.250 nan 0.000 0.572 123 A N 0.000 122.824 122.820 0.007 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.006 0.000 0.836 123 A CB 0.000 19.004 19.000 0.007 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486