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 1qip_1_A DATA FIRST_RESID 8 DATA SEQUENCE GGLTDEAALS CCSDADPSTK DFLLQQTMLR VKDPKKSLDF YTRVLGMTLI DATA SEQUENCE QKCDFPIMKF SLYFLAYEDK NDIPKEKDEK IAWALSRKAT LELTHNWGTE DATA SEQUENCE DDETQSYHNG NSDPRGFGHI GIAVPDVYSA CKRFEELGVK FVKKPDDGKM DATA SEQUENCE KGLAFIQDPD GYWIEILNPN KMATLM 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.905 174.900 0.008 0.000 0.946 8 G CA 0.000 45.104 45.100 0.007 0.000 0.502 9 G N -1.078 107.727 108.800 0.009 0.000 2.522 9 G HA2 0.586 4.546 3.960 -0.000 0.000 0.304 9 G HA3 0.586 4.546 3.960 -0.000 0.000 0.304 9 G C -0.139 174.767 174.900 0.009 0.000 1.210 9 G CA -0.743 44.363 45.100 0.010 0.000 0.960 9 G HN 0.587 nan 8.290 nan 0.000 0.497 10 L N 0.421 121.650 121.223 0.009 0.000 2.418 10 L HA 0.322 4.661 4.340 -0.000 0.000 0.265 10 L C 1.437 178.312 176.870 0.009 0.000 1.143 10 L CA -0.747 54.098 54.840 0.008 0.000 0.809 10 L CB 1.232 43.295 42.059 0.008 0.000 1.124 10 L HN 0.716 nan 8.230 nan 0.000 0.456 11 T N -2.963 111.595 114.554 0.008 0.000 2.788 11 T HA 0.079 4.428 4.350 -0.000 0.000 0.287 11 T C 0.654 175.359 174.700 0.008 0.000 1.007 11 T CA -0.785 61.320 62.100 0.008 0.000 1.005 11 T CB 0.972 69.844 68.868 0.007 0.000 1.012 11 T HN 0.492 nan 8.240 nan 0.000 0.530 12 D N 0.849 121.254 120.400 0.009 0.000 2.117 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 12 D C 2.020 178.324 176.300 0.007 0.000 0.987 12 D CA 1.476 55.481 54.000 0.009 0.000 0.829 12 D CB -0.289 40.516 40.800 0.009 0.000 0.961 12 D HN 0.772 nan 8.370 nan 0.000 0.460 13 E N 1.247 121.451 120.200 0.006 0.000 2.077 13 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 13 E C 2.059 178.662 176.600 0.005 0.000 0.989 13 E CA 1.276 57.679 56.400 0.005 0.000 0.800 13 E CB -0.461 29.242 29.700 0.004 0.000 0.746 13 E HN 0.260 nan 8.360 nan 0.000 0.452 14 A N 1.322 124.145 122.820 0.005 0.000 1.877 14 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 14 A C 2.429 180.016 177.584 0.005 0.000 1.186 14 A CA 1.882 53.922 52.037 0.005 0.000 0.620 14 A CB -0.999 18.004 19.000 0.005 0.000 0.822 14 A HN 0.293 nan 8.150 nan 0.000 0.443 15 A N -0.295 122.529 122.820 0.006 0.000 1.883 15 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 15 A C 2.185 179.772 177.584 0.006 0.000 1.186 15 A CA 1.622 53.663 52.037 0.007 0.000 0.624 15 A CB -0.643 18.362 19.000 0.008 0.000 0.822 15 A HN 0.476 nan 8.150 nan 0.000 0.444 16 L N -0.785 120.441 121.223 0.005 0.000 2.141 16 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 16 L C 2.876 179.748 176.870 0.002 0.000 1.094 16 L CA 1.341 56.183 54.840 0.004 0.000 0.763 16 L CB -0.296 41.766 42.059 0.004 0.000 0.908 16 L HN 0.501 nan 8.230 nan 0.000 0.437 17 S N -1.009 114.692 115.700 0.002 0.000 2.399 17 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 17 S C 1.959 176.560 174.600 0.001 0.000 1.022 17 S CA 1.243 59.444 58.200 0.001 0.000 0.983 17 S CB -0.274 62.927 63.200 0.002 0.000 0.803 17 S HN 0.545 nan 8.310 nan 0.000 0.480 18 C N 1.318 120.619 119.300 0.002 0.000 2.500 18 C HA 0.316 4.776 4.460 -0.000 0.000 0.273 18 C C 1.267 176.258 174.990 0.002 0.000 1.428 18 C CA -1.017 58.002 59.018 0.002 0.000 1.766 18 C CB -1.749 25.993 27.740 0.003 0.000 1.817 18 C HN 0.568 nan 8.230 nan 0.000 0.543 19 C N 1.226 120.527 119.300 0.001 0.000 2.405 19 C HA 0.580 5.039 4.460 -0.000 0.000 0.365 19 C C 0.669 175.657 174.990 -0.003 0.000 1.233 19 C CA -0.103 58.915 59.018 -0.000 0.000 2.230 19 C CB 0.546 28.286 27.740 0.001 0.000 2.443 19 C HN 0.490 nan 8.230 nan 0.000 0.556 20 S N 0.913 116.609 115.700 -0.006 0.000 2.607 20 S HA 0.386 4.856 4.470 -0.000 0.000 0.303 20 S C -0.772 173.818 174.600 -0.016 0.000 1.086 20 S CA -0.514 57.680 58.200 -0.011 0.000 0.995 20 S CB 1.025 64.218 63.200 -0.013 0.000 1.084 20 S HN 0.716 nan 8.310 nan 0.000 0.507 21 D N 1.947 122.335 120.400 -0.019 0.000 2.382 21 D HA 0.332 4.972 4.640 -0.000 0.000 0.240 21 D C 0.168 176.445 176.300 -0.038 0.000 1.146 21 D CA 0.076 54.061 54.000 -0.025 0.000 0.897 21 D CB 0.539 41.325 40.800 -0.024 0.000 1.197 21 D HN 0.615 nan 8.370 nan 0.000 0.432 22 A N 1.863 124.654 122.820 -0.047 0.000 2.491 22 A HA 0.075 4.394 4.320 -0.000 0.000 0.261 22 A C 0.319 177.850 177.584 -0.090 0.000 1.101 22 A CA -0.179 51.812 52.037 -0.076 0.000 0.772 22 A CB -0.127 18.824 19.000 -0.083 0.000 1.043 22 A HN 0.546 nan 8.150 nan 0.000 0.501 23 D N 2.925 123.260 120.400 -0.110 0.000 2.399 23 D HA 0.237 4.877 4.640 -0.000 0.000 0.241 23 D C -1.265 174.954 176.300 -0.135 0.000 1.133 23 D CA -0.973 52.964 54.000 -0.106 0.000 0.890 23 D CB 0.865 41.603 40.800 -0.104 0.000 1.201 23 D HN 0.259 nan 8.370 nan 0.000 0.432 24 P HA -0.153 nan 4.420 nan 0.000 0.219 24 P C 1.024 178.250 177.300 -0.124 0.000 1.146 24 P CA 0.943 63.987 63.100 -0.094 0.000 0.808 24 P CB -0.119 31.547 31.700 -0.057 0.000 0.779 25 S N -1.087 114.531 115.700 -0.137 0.000 2.474 25 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 25 S C 1.607 175.995 174.600 -0.353 0.000 0.997 25 S CA 1.505 59.621 58.200 -0.140 0.000 0.949 25 S CB -1.780 61.374 63.200 -0.077 0.000 0.766 25 S HN 0.326 nan 8.310 nan 0.000 0.517 26 T N -1.390 112.809 114.554 -0.591 0.000 3.163 26 T HA 0.279 4.628 4.350 -0.000 0.000 0.252 26 T C 0.283 174.543 174.700 -0.734 0.000 1.056 26 T CA -0.552 60.732 62.100 -1.360 0.000 0.947 26 T CB -0.366 67.854 68.868 -1.080 0.000 1.016 26 T HN 0.399 nan 8.240 nan 0.000 0.554 27 K N 1.364 121.580 120.400 -0.306 0.000 2.448 27 K HA 0.025 4.345 4.320 -0.000 0.000 0.278 27 K C -0.154 176.460 176.600 0.024 0.000 1.009 27 K CA 0.509 56.732 56.287 -0.108 0.000 0.995 27 K CB 0.047 32.513 32.500 -0.057 0.000 0.917 27 K HN 0.080 nan 8.250 nan 0.000 0.481 28 D N 1.194 121.631 120.400 0.062 0.000 2.911 28 D HA -0.186 4.453 4.640 -0.000 0.000 0.199 28 D C -0.617 175.825 176.300 0.236 0.000 1.041 28 D CA 0.885 54.957 54.000 0.120 0.000 1.013 28 D CB -1.072 39.790 40.800 0.102 0.000 1.093 28 D HN 0.298 nan 8.370 nan 0.000 0.431 29 F N 0.253 120.198 119.950 -0.008 0.000 2.553 29 F HA 0.407 4.933 4.527 -0.001 0.000 0.356 29 F C 1.089 176.882 175.800 -0.011 0.000 1.142 29 F CA -0.514 57.480 58.000 -0.010 0.000 1.322 29 F CB 0.247 39.243 39.000 -0.008 0.000 1.126 29 F HN -0.037 nan 8.300 nan 0.000 0.599 30 L N 2.046 123.340 121.223 0.118 0.000 2.434 30 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 30 L C -1.394 175.486 176.870 0.016 0.000 0.983 30 L CA -1.178 53.696 54.840 0.057 0.000 0.820 30 L CB 1.595 43.667 42.059 0.022 0.000 1.361 30 L HN 0.308 nan 8.230 nan 0.000 0.410 31 L N 2.392 123.628 121.223 0.021 0.000 2.334 31 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 31 L C 1.135 178.001 176.870 -0.006 0.000 1.108 31 L CA 0.740 55.585 54.840 0.009 0.000 0.875 31 L CB 0.305 42.378 42.059 0.023 0.000 1.246 31 L HN 0.931 nan 8.230 nan 0.000 0.439 32 Q N 3.072 122.859 119.800 -0.022 0.000 2.204 32 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 32 Q C -0.279 175.718 176.000 -0.006 0.000 0.946 32 Q CA 0.958 56.743 55.803 -0.029 0.000 0.859 32 Q CB 0.528 29.237 28.738 -0.049 0.000 0.946 32 Q HN 0.872 nan 8.270 nan 0.000 0.474 33 Q N -1.611 118.189 119.800 -0.000 0.000 2.534 33 Q HA 0.518 4.858 4.340 -0.000 0.000 0.290 33 Q C -1.461 174.519 176.000 -0.032 0.000 0.991 33 Q CA -0.792 55.015 55.803 0.007 0.000 0.783 33 Q CB 1.538 30.314 28.738 0.062 0.000 1.470 33 Q HN -0.221 nan 8.270 nan 0.000 0.406 34 T N 2.259 116.773 114.554 -0.067 0.000 2.812 34 T HA 0.465 4.815 4.350 -0.000 0.000 0.282 34 T C -0.914 173.661 174.700 -0.208 0.000 0.990 34 T CA -0.629 61.397 62.100 -0.123 0.000 0.960 34 T CB 1.158 69.969 68.868 -0.095 0.000 0.948 34 T HN 0.534 nan 8.240 nan 0.000 0.438 35 M N 5.169 124.616 119.600 -0.255 0.000 2.180 35 M HA 0.556 5.036 4.480 -0.000 0.000 0.350 35 M C -1.822 174.226 176.300 -0.420 0.000 1.125 35 M CA -0.778 54.340 55.300 -0.304 0.000 1.031 35 M CB 0.348 32.795 32.600 -0.255 0.000 1.623 35 M HN 0.584 nan 8.290 nan 0.000 0.451 36 L N 4.764 125.718 121.223 -0.449 0.000 2.381 36 L HA 0.575 4.914 4.340 -0.000 0.000 0.268 36 L C -0.190 176.449 176.870 -0.384 0.000 0.997 36 L CA -0.885 53.610 54.840 -0.574 0.000 0.818 36 L CB 2.419 43.985 42.059 -0.821 0.000 1.310 36 L HN 0.680 nan 8.230 nan 0.000 0.416 37 R N 1.609 121.863 120.500 -0.410 0.000 2.357 37 R HA 0.531 4.871 4.340 -0.000 0.000 0.296 37 R C -0.738 175.354 176.300 -0.347 0.000 1.052 37 R CA -0.543 55.234 56.100 -0.539 0.000 0.988 37 R CB 1.599 31.195 30.300 -1.172 0.000 1.025 37 R HN 0.466 nan 8.270 nan 0.000 0.469 38 V N -0.099 119.807 119.914 -0.014 0.000 2.540 38 V HA 0.294 4.414 4.120 -0.000 0.000 0.302 38 V C 0.901 177.273 176.094 0.462 0.000 1.035 38 V CA -0.941 61.512 62.300 0.254 0.000 0.873 38 V CB 1.913 33.844 31.823 0.180 0.000 0.992 38 V HN 0.819 nan 8.190 nan 0.000 0.428 39 K N 1.917 122.597 120.400 0.466 0.000 2.057 39 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 39 K C 0.365 177.102 176.600 0.228 0.000 1.050 39 K CA 1.756 58.248 56.287 0.341 0.000 0.935 39 K CB 0.225 32.812 32.500 0.145 0.000 0.715 39 K HN 0.913 nan 8.250 nan 0.000 0.439 40 D N -0.538 119.919 120.400 0.095 0.000 2.402 40 D HA 0.146 4.785 4.640 -0.000 0.000 0.252 40 D C -2.108 174.108 176.300 -0.139 0.000 1.294 40 D CA -2.172 51.798 54.000 -0.050 0.000 0.948 40 D CB 1.959 42.749 40.800 -0.016 0.000 1.202 40 D HN -0.055 nan 8.370 nan 0.000 0.561 41 P HA -0.109 nan 4.420 nan 0.000 0.219 41 P C 1.138 178.263 177.300 -0.292 0.000 1.150 41 P CA 0.668 63.529 63.100 -0.398 0.000 0.814 41 P CB 0.769 32.082 31.700 -0.646 0.000 0.787 42 K N 0.642 120.918 120.400 -0.207 0.000 2.032 42 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 42 K C 2.188 178.748 176.600 -0.067 0.000 1.048 42 K CA 1.516 57.731 56.287 -0.120 0.000 0.927 42 K CB -0.231 32.221 32.500 -0.081 0.000 0.712 42 K HN 0.227 nan 8.250 nan 0.000 0.441 43 K N 0.428 120.797 120.400 -0.050 0.000 2.097 43 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 43 K C 2.324 178.943 176.600 0.032 0.000 1.050 43 K CA 1.269 57.551 56.287 -0.009 0.000 0.938 43 K CB -0.009 32.480 32.500 -0.018 0.000 0.718 43 K HN -0.013 nan 8.250 nan 0.000 0.442 44 S N 1.611 117.329 115.700 0.030 0.000 2.368 44 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 44 S C 1.976 176.710 174.600 0.224 0.000 1.029 44 S CA 0.933 59.228 58.200 0.159 0.000 0.988 44 S CB -0.206 63.094 63.200 0.167 0.000 0.838 44 S HN 0.166 nan 8.310 nan 0.000 0.462 45 L N 1.241 122.489 121.223 0.042 0.000 2.046 45 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 45 L C 2.415 179.332 176.870 0.079 0.000 1.077 45 L CA 1.536 56.400 54.840 0.039 0.000 0.747 45 L CB -0.577 41.433 42.059 -0.082 0.000 0.896 45 L HN 0.297 nan 8.230 nan 0.000 0.432 46 D N -0.212 120.222 120.400 0.056 0.000 2.097 46 D HA -0.281 4.358 4.640 -0.000 0.000 0.195 46 D C 2.037 178.369 176.300 0.054 0.000 0.989 46 D CA 1.238 55.267 54.000 0.049 0.000 0.827 46 D CB -0.065 40.758 40.800 0.039 0.000 0.966 46 D HN 0.205 nan 8.370 nan 0.000 0.456 47 F N -0.301 119.600 119.950 -0.080 0.000 2.075 47 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 47 F C 1.755 177.423 175.800 -0.220 0.000 1.113 47 F CA 1.507 59.389 58.000 -0.197 0.000 1.218 47 F CB -0.559 38.243 39.000 -0.329 0.000 0.984 47 F HN 0.021 nan 8.300 nan 0.000 0.472 48 Y N 0.392 120.733 120.300 0.070 0.000 2.293 48 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 48 Y C 2.787 178.619 175.900 -0.115 0.000 1.137 48 Y CA 1.730 59.800 58.100 -0.051 0.000 1.202 48 Y CB -1.032 37.457 38.460 0.048 0.000 0.990 48 Y HN 0.261 nan 8.280 nan 0.000 0.537 49 T N -2.268 112.320 114.554 0.055 0.000 2.925 49 T HA -0.036 4.313 4.350 -0.000 0.000 0.245 49 T C 2.003 176.698 174.700 -0.008 0.000 1.025 49 T CA 0.762 62.879 62.100 0.029 0.000 1.149 49 T CB -0.318 68.578 68.868 0.047 0.000 0.866 49 T HN 0.180 nan 8.240 nan 0.000 0.437 50 R N 0.567 121.048 120.500 -0.031 0.000 2.062 50 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 50 R C 2.324 178.583 176.300 -0.069 0.000 1.128 50 R CA 1.272 57.354 56.100 -0.031 0.000 0.960 50 R CB -0.420 29.870 30.300 -0.017 0.000 0.855 50 R HN 0.349 nan 8.270 nan 0.000 0.432 51 V N 0.861 120.651 119.914 -0.206 0.000 2.302 51 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 51 V C 2.126 178.107 176.094 -0.188 0.000 1.036 51 V CA 1.345 63.480 62.300 -0.274 0.000 1.020 51 V CB -0.211 31.213 31.823 -0.665 0.000 0.657 51 V HN 0.312 nan 8.190 nan 0.000 0.453 52 L N 0.188 121.226 121.223 -0.308 0.000 2.567 52 L HA 0.331 4.671 4.340 -0.000 0.000 0.225 52 L C 1.710 178.686 176.870 0.177 0.000 1.119 52 L CA 0.838 55.650 54.840 -0.047 0.000 0.871 52 L CB -0.211 41.780 42.059 -0.112 0.000 1.036 52 L HN 0.596 nan 8.230 nan 0.000 0.459 53 G N 0.391 109.255 108.800 0.106 0.000 2.143 53 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 53 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 53 G C 0.302 175.306 174.900 0.174 0.000 0.991 53 G CA 0.136 45.347 45.100 0.185 0.000 0.689 53 G HN 0.231 nan 8.290 nan 0.000 0.522 54 M N 0.274 119.838 119.600 -0.060 0.000 2.197 54 M HA 0.460 4.939 4.480 -0.000 0.000 0.305 54 M C 0.559 176.831 176.300 -0.047 0.000 1.162 54 M CA 0.344 55.475 55.300 -0.282 0.000 1.099 54 M CB 0.809 33.177 32.600 -0.387 0.000 1.430 54 M HN 0.086 nan 8.290 nan 0.000 0.481 55 T N 1.962 116.503 114.554 -0.021 0.000 2.823 55 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 55 T C -0.860 173.890 174.700 0.083 0.000 0.998 55 T CA -0.691 61.446 62.100 0.062 0.000 0.994 55 T CB 1.224 70.159 68.868 0.111 0.000 0.960 55 T HN 0.411 nan 8.240 nan 0.000 0.448 56 L N 5.667 126.955 121.223 0.109 0.000 2.407 56 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 56 L C 0.910 177.888 176.870 0.179 0.000 1.110 56 L CA 0.114 55.044 54.840 0.151 0.000 0.863 56 L CB -0.446 41.711 42.059 0.163 0.000 1.207 56 L HN 0.756 nan 8.230 nan 0.000 0.454 57 I N 1.094 121.794 120.570 0.216 0.000 3.783 57 I HA 0.355 4.524 4.170 -0.000 0.000 0.310 57 I C 0.165 176.425 176.117 0.238 0.000 1.274 57 I CA -0.032 61.428 61.300 0.267 0.000 1.294 57 I CB 0.174 38.368 38.000 0.323 0.000 1.051 57 I HN 0.645 nan 8.210 nan 0.000 0.435 58 Q N 1.926 121.870 119.800 0.239 0.000 2.468 58 Q HA 0.418 4.758 4.340 -0.000 0.000 0.263 58 Q C -1.559 174.595 176.000 0.256 0.000 0.979 58 Q CA -0.618 55.304 55.803 0.199 0.000 0.932 58 Q CB 1.776 30.561 28.738 0.078 0.000 1.462 58 Q HN 0.280 nan 8.270 nan 0.000 0.403 59 K N 2.699 123.175 120.400 0.127 0.000 2.426 59 K HA 0.764 5.084 4.320 -0.000 0.000 0.254 59 K C -1.640 174.926 176.600 -0.058 0.000 0.936 59 K CA -0.541 55.736 56.287 -0.016 0.000 0.801 59 K CB 1.096 33.575 32.500 -0.034 0.000 1.139 59 K HN 0.767 nan 8.250 nan 0.000 0.424 60 C N 3.030 122.270 119.300 -0.099 0.000 2.408 60 C HA 0.535 4.995 4.460 -0.000 0.000 0.321 60 C C -1.118 173.672 174.990 -0.333 0.000 1.245 60 C CA -0.895 58.008 59.018 -0.191 0.000 1.523 60 C CB 1.059 28.790 27.740 -0.015 0.000 2.178 60 C HN 0.789 nan 8.230 nan 0.000 0.488 61 D N 1.365 121.457 120.400 -0.512 0.000 2.498 61 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 61 D C -1.193 174.630 176.300 -0.795 0.000 1.070 61 D CA -0.142 53.633 54.000 -0.375 0.000 0.842 61 D CB 1.765 42.541 40.800 -0.040 0.000 1.361 61 D HN 0.383 nan 8.370 nan 0.000 0.484 62 F N 2.190 121.854 119.950 -0.477 0.000 2.453 62 F HA 0.233 4.760 4.527 -0.000 0.000 0.358 62 F C -1.423 174.021 175.800 -0.593 0.000 1.129 62 F CA -1.683 55.957 58.000 -0.600 0.000 1.200 62 F CB 1.629 39.968 39.000 -1.100 0.000 1.431 62 F HN 0.112 nan 8.300 nan 0.000 0.503 63 P HA -0.173 nan 4.420 nan 0.000 0.216 63 P C 1.629 178.823 177.300 -0.175 0.000 1.150 63 P CA 1.617 64.629 63.100 -0.147 0.000 0.837 63 P CB 0.551 32.303 31.700 0.088 0.000 0.786 64 I N -1.088 119.419 120.570 -0.104 0.000 2.286 64 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 64 I C 2.527 178.590 176.117 -0.090 0.000 1.104 64 I CA 1.428 62.691 61.300 -0.061 0.000 1.397 64 I CB -0.637 37.352 38.000 -0.018 0.000 1.072 64 I HN -0.180 nan 8.210 nan 0.000 0.417 65 M N 0.014 119.546 119.600 -0.114 0.000 2.561 65 M HA 0.085 4.565 4.480 -0.000 0.000 0.238 65 M C -0.071 176.150 176.300 -0.131 0.000 1.131 65 M CA 0.381 55.657 55.300 -0.040 0.000 1.046 65 M CB 0.060 32.746 32.600 0.144 0.000 1.532 65 M HN 0.004 nan 8.290 nan 0.000 0.497 66 K N 1.447 121.539 120.400 -0.513 0.000 3.393 66 K HA -0.187 4.133 4.320 -0.000 0.000 0.272 66 K C -1.058 174.905 176.600 -1.062 0.000 1.004 66 K CA 0.485 56.170 56.287 -1.003 0.000 0.764 66 K CB -2.133 30.167 32.500 -0.333 0.000 1.373 66 K HN 0.523 nan 8.250 nan 0.000 0.458 67 F N -3.219 115.984 119.950 -1.245 0.000 2.693 67 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 67 F C -0.747 174.998 175.800 -0.092 0.000 1.129 67 F CA -0.954 56.665 58.000 -0.635 0.000 0.948 67 F CB 1.499 40.336 39.000 -0.273 0.000 1.315 67 F HN -0.174 nan 8.300 nan 0.000 0.447 68 S N 1.695 117.631 115.700 0.392 0.000 2.599 68 S HA 0.841 5.311 4.470 -0.000 0.000 0.294 68 S C -1.210 173.566 174.600 0.293 0.000 1.094 68 S CA -0.860 57.522 58.200 0.304 0.000 0.931 68 S CB 1.929 65.329 63.200 0.333 0.000 1.093 68 S HN 0.667 nan 8.310 nan 0.000 0.488 69 L N 2.070 123.319 121.223 0.044 0.000 2.362 69 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 69 L C -1.703 174.965 176.870 -0.337 0.000 0.998 69 L CA -0.729 54.096 54.840 -0.026 0.000 0.820 69 L CB 1.192 43.314 42.059 0.105 0.000 1.270 69 L HN 0.658 nan 8.230 nan 0.000 0.415 70 Y N 2.113 122.362 120.300 -0.085 0.000 2.328 70 Y HA 0.456 5.006 4.550 -0.000 0.000 0.333 70 Y C -0.528 175.245 175.900 -0.212 0.000 0.958 70 Y CA -0.470 57.608 58.100 -0.037 0.000 1.167 70 Y CB 1.333 39.794 38.460 0.002 0.000 1.151 70 Y HN 0.284 nan 8.280 nan 0.000 0.470 71 F N 4.422 124.438 119.950 0.111 0.000 2.405 71 F HA 0.411 4.938 4.527 -0.000 0.000 0.355 71 F C -0.420 175.392 175.800 0.021 0.000 1.121 71 F CA -0.629 57.392 58.000 0.036 0.000 1.112 71 F CB 0.725 39.734 39.000 0.015 0.000 1.126 71 F HN 0.204 nan 8.300 nan 0.000 0.481 72 L N 3.306 124.570 121.223 0.069 0.000 2.334 72 L HA 0.880 5.219 4.340 -0.000 0.000 0.276 72 L C -0.148 176.689 176.870 -0.054 0.000 1.014 72 L CA -0.644 54.188 54.840 -0.014 0.000 0.815 72 L CB 1.280 43.253 42.059 -0.142 0.000 1.268 72 L HN 0.761 nan 8.230 nan 0.000 0.428 73 A N 2.358 125.129 122.820 -0.081 0.000 2.601 73 A HA 0.596 4.915 4.320 -0.000 0.000 0.291 73 A C -1.943 175.566 177.584 -0.126 0.000 1.075 73 A CA -0.498 51.480 52.037 -0.099 0.000 0.671 73 A CB 0.937 19.921 19.000 -0.027 0.000 1.277 73 A HN 0.464 nan 8.150 nan 0.000 0.417 74 Y N 1.685 122.021 120.300 0.061 0.000 2.691 74 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 74 Y C 0.387 176.333 175.900 0.077 0.000 1.148 74 Y CA 0.271 58.414 58.100 0.071 0.000 1.430 74 Y CB 0.432 38.928 38.460 0.060 0.000 1.303 74 Y HN 0.500 nan 8.280 nan 0.000 0.499 75 E N 0.751 121.085 120.200 0.224 0.000 2.367 75 E HA 0.139 4.488 4.350 -0.000 0.000 0.273 75 E C -1.389 175.346 176.600 0.226 0.000 0.903 75 E CA -0.976 55.567 56.400 0.239 0.000 0.764 75 E CB 2.283 32.168 29.700 0.308 0.000 1.252 75 E HN 0.355 nan 8.360 nan 0.000 0.446 76 D N 1.503 122.030 120.400 0.211 0.000 2.348 76 D HA 0.007 4.647 4.640 -0.000 0.000 0.253 76 D C 0.833 177.209 176.300 0.127 0.000 1.161 76 D CA 0.150 54.236 54.000 0.144 0.000 0.876 76 D CB 0.965 41.830 40.800 0.109 0.000 1.160 76 D HN 0.319 nan 8.370 nan 0.000 0.459 77 K N 3.126 123.581 120.400 0.091 0.000 2.211 77 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 77 K C 0.862 177.451 176.600 -0.018 0.000 1.047 77 K CA 0.740 57.059 56.287 0.054 0.000 0.935 77 K CB 0.167 32.697 32.500 0.050 0.000 0.728 77 K HN 0.391 nan 8.250 nan 0.000 0.452 78 N N 1.323 120.011 118.700 -0.020 0.000 2.550 78 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 78 N C 0.340 175.774 175.510 -0.128 0.000 1.110 78 N CA 0.824 53.839 53.050 -0.059 0.000 0.912 78 N CB 0.124 38.594 38.487 -0.027 0.000 0.968 78 N HN 0.228 nan 8.380 nan 0.000 0.448 79 D N 0.240 120.544 120.400 -0.161 0.000 2.350 79 D HA 0.137 4.777 4.640 -0.000 0.000 0.213 79 D C 0.465 176.226 176.300 -0.899 0.000 1.031 79 D CA -0.015 53.787 54.000 -0.329 0.000 0.861 79 D CB 0.589 41.358 40.800 -0.051 0.000 0.926 79 D HN 0.256 nan 8.370 nan 0.000 0.520 80 I N 2.852 122.989 120.570 -0.721 0.000 2.505 80 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 80 I C -1.961 173.829 176.117 -0.545 0.000 1.104 80 I CA -1.583 59.221 61.300 -0.828 0.000 1.387 80 I CB 0.352 38.177 38.000 -0.291 0.000 1.404 80 I HN -0.307 nan 8.210 nan 0.000 0.528 81 P HA 0.071 nan 4.420 nan 0.000 0.268 81 P C 0.092 177.287 177.300 -0.175 0.000 1.208 81 P CA -0.208 62.706 63.100 -0.311 0.000 0.777 81 P CB 0.714 32.271 31.700 -0.238 0.000 0.875 82 K N 0.598 120.924 120.400 -0.123 0.000 2.098 82 K HA -0.005 4.314 4.320 -0.000 0.000 0.203 82 K C 0.319 176.886 176.600 -0.055 0.000 1.051 82 K CA 0.826 57.066 56.287 -0.078 0.000 0.957 82 K CB 0.027 32.488 32.500 -0.065 0.000 0.738 82 K HN 0.575 nan 8.250 nan 0.000 0.447 83 E N 1.674 121.844 120.200 -0.051 0.000 2.392 83 E HA -0.060 4.290 4.350 -0.000 0.000 0.264 83 E C 0.628 177.213 176.600 -0.026 0.000 1.024 83 E CA -0.171 56.209 56.400 -0.033 0.000 0.903 83 E CB 1.123 30.806 29.700 -0.028 0.000 0.963 83 E HN 0.025 nan 8.360 nan 0.000 0.432 84 K N 3.106 123.495 120.400 -0.020 0.000 1.991 84 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 84 K C 0.954 177.549 176.600 -0.009 0.000 1.049 84 K CA 2.099 58.376 56.287 -0.016 0.000 0.932 84 K CB -0.016 32.472 32.500 -0.020 0.000 0.717 84 K HN 0.398 nan 8.250 nan 0.000 0.441 85 D N 0.122 120.518 120.400 -0.007 0.000 2.144 85 D HA -0.125 4.514 4.640 -0.000 0.000 0.200 85 D C 1.794 178.101 176.300 0.012 0.000 0.978 85 D CA 1.095 55.094 54.000 -0.001 0.000 0.833 85 D CB -0.138 40.660 40.800 -0.003 0.000 0.961 85 D HN 0.546 nan 8.370 nan 0.000 0.470 86 E N 0.786 120.993 120.200 0.011 0.000 2.106 86 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 86 E C 1.931 178.571 176.600 0.067 0.000 0.984 86 E CA 0.802 57.219 56.400 0.029 0.000 0.806 86 E CB 0.159 29.858 29.700 -0.000 0.000 0.750 86 E HN 0.077 nan 8.360 nan 0.000 0.458 87 K N 0.504 120.927 120.400 0.039 0.000 2.026 87 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 87 K C 2.123 178.799 176.600 0.127 0.000 1.048 87 K CA 1.446 57.782 56.287 0.082 0.000 0.929 87 K CB -0.111 32.405 32.500 0.027 0.000 0.713 87 K HN 0.152 nan 8.250 nan 0.000 0.439 88 I N 0.888 121.485 120.570 0.045 0.000 2.142 88 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 88 I C 2.477 178.584 176.117 -0.018 0.000 1.078 88 I CA 1.338 62.630 61.300 -0.014 0.000 1.343 88 I CB -0.404 37.580 38.000 -0.026 0.000 1.046 88 I HN 0.276 nan 8.210 nan 0.000 0.405 89 A N -0.224 122.611 122.820 0.026 0.000 1.972 89 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 89 A C 2.081 179.693 177.584 0.048 0.000 1.169 89 A CA 1.475 53.524 52.037 0.020 0.000 0.635 89 A CB -1.062 17.961 19.000 0.038 0.000 0.810 89 A HN 0.685 nan 8.150 nan 0.000 0.446 90 W N 0.468 121.727 121.300 -0.069 0.000 2.407 90 W HA 0.007 4.667 4.660 -0.000 0.000 0.305 90 W C 2.432 178.903 176.519 -0.079 0.000 1.196 90 W CA 1.905 59.216 57.345 -0.057 0.000 1.311 90 W CB -0.250 29.186 29.460 -0.040 0.000 1.135 90 W HN 0.316 nan 8.180 nan 0.000 0.514 91 A N 0.389 123.209 122.820 -0.000 0.000 1.877 91 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 91 A C 1.988 179.320 177.584 -0.420 0.000 1.186 91 A CA 1.776 53.641 52.037 -0.287 0.000 0.620 91 A CB -1.120 17.799 19.000 -0.134 0.000 0.822 91 A HN 0.369 nan 8.150 nan 0.000 0.443 92 L N 0.610 121.624 121.223 -0.348 0.000 2.610 92 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 92 L C 1.787 178.520 176.870 -0.228 0.000 1.149 92 L CA 0.860 55.506 54.840 -0.322 0.000 0.872 92 L CB -0.019 41.876 42.059 -0.274 0.000 0.992 92 L HN 0.557 nan 8.230 nan 0.000 0.447 93 S N -2.483 113.066 115.700 -0.251 0.000 2.559 93 S HA 0.218 4.687 4.470 -0.000 0.000 0.226 93 S C 0.734 175.181 174.600 -0.255 0.000 1.000 93 S CA -0.660 57.419 58.200 -0.201 0.000 0.948 93 S CB 0.208 63.323 63.200 -0.141 0.000 0.870 93 S HN 0.082 nan 8.310 nan 0.000 0.497 94 R N 2.607 122.885 120.500 -0.370 0.000 2.438 94 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 94 R C 0.050 176.240 176.300 -0.183 0.000 1.077 94 R CA -0.069 55.817 56.100 -0.356 0.000 1.034 94 R CB 0.302 30.310 30.300 -0.487 0.000 0.993 94 R HN 0.386 nan 8.270 nan 0.000 0.459 95 K N 0.876 121.206 120.400 -0.116 0.000 2.168 95 K HA 0.270 4.590 4.320 -0.000 0.000 0.258 95 K C 0.169 176.752 176.600 -0.028 0.000 1.010 95 K CA 0.413 56.668 56.287 -0.053 0.000 0.929 95 K CB 0.647 33.134 32.500 -0.022 0.000 0.998 95 K HN 0.703 nan 8.250 nan 0.000 0.479 96 A N 0.933 123.753 122.820 -0.001 0.000 2.610 96 A HA -0.155 4.165 4.320 -0.000 0.000 0.299 96 A C 0.256 177.854 177.584 0.022 0.000 1.487 96 A CA 1.213 53.266 52.037 0.028 0.000 0.743 96 A CB -2.487 16.549 19.000 0.060 0.000 1.070 96 A HN 0.753 nan 8.150 nan 0.000 0.439 97 T N -2.160 112.398 114.554 0.007 0.000 2.943 97 T HA 0.719 5.068 4.350 -0.000 0.000 0.284 97 T C -0.244 174.452 174.700 -0.007 0.000 1.015 97 T CA -0.616 61.494 62.100 0.017 0.000 1.042 97 T CB 1.663 70.579 68.868 0.080 0.000 1.055 97 T HN 1.404 nan 8.240 nan 0.000 0.500 98 L N 1.652 122.840 121.223 -0.059 0.000 2.313 98 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 98 L C -0.087 176.649 176.870 -0.223 0.000 1.013 98 L CA -0.522 54.217 54.840 -0.168 0.000 0.816 98 L CB 1.269 43.158 42.059 -0.283 0.000 1.236 98 L HN 0.937 nan 8.230 nan 0.000 0.419 99 E N 5.816 125.834 120.200 -0.304 0.000 2.055 99 E HA 0.339 4.689 4.350 -0.000 0.000 0.274 99 E C -1.457 174.906 176.600 -0.395 0.000 0.949 99 E CA -0.489 55.579 56.400 -0.552 0.000 0.775 99 E CB 0.616 29.994 29.700 -0.538 0.000 1.097 99 E HN 0.634 nan 8.360 nan 0.000 0.404 100 L N 4.177 125.220 121.223 -0.300 0.000 2.264 100 L HA 0.326 4.665 4.340 -0.000 0.000 0.289 100 L C 0.045 176.920 176.870 0.007 0.000 1.044 100 L CA -0.555 54.204 54.840 -0.135 0.000 0.807 100 L CB 1.559 43.586 42.059 -0.053 0.000 1.192 100 L HN 0.464 nan 8.230 nan 0.000 0.425 101 T N 1.890 116.431 114.554 -0.022 0.000 2.749 101 T HA 0.191 4.541 4.350 -0.000 0.000 0.287 101 T C -0.417 174.419 174.700 0.227 0.000 0.970 101 T CA -0.241 61.902 62.100 0.072 0.000 0.980 101 T CB 0.325 69.122 68.868 -0.119 0.000 0.924 101 T HN 0.431 nan 8.240 nan 0.000 0.456 102 H N 4.686 123.943 119.070 0.313 0.000 2.581 102 H HA 0.260 4.816 4.556 -0.001 0.000 0.308 102 H C -0.629 174.955 175.328 0.427 0.000 1.040 102 H CA -0.896 55.383 56.048 0.386 0.000 1.231 102 H CB 0.477 30.549 29.762 0.517 0.000 1.396 102 H HN 0.431 nan 8.280 nan 0.000 0.467 103 N N 5.594 124.362 118.700 0.113 0.000 2.411 103 N HA -0.043 4.696 4.740 -0.000 0.000 0.259 103 N C -0.280 175.163 175.510 -0.112 0.000 1.103 103 N CA -0.250 52.810 53.050 0.017 0.000 0.954 103 N CB 0.511 39.053 38.487 0.091 0.000 1.085 103 N HN 0.460 nan 8.380 nan 0.000 0.485 104 W N 1.100 122.200 121.300 -0.335 0.000 2.314 104 W HA 0.145 4.805 4.660 -0.001 0.000 0.339 104 W C 1.529 178.005 176.519 -0.070 0.000 1.293 104 W CA 0.138 57.313 57.345 -0.283 0.000 1.288 104 W CB -0.586 28.827 29.460 -0.080 0.000 1.186 104 W HN 0.810 nan 8.180 nan 0.000 0.566 105 G N 0.550 109.493 108.800 0.238 0.000 2.217 105 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.246 105 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.246 105 G C 1.107 176.098 174.900 0.151 0.000 0.990 105 G CA 0.868 46.073 45.100 0.176 0.000 0.627 105 G HN 0.696 nan 8.290 nan 0.000 0.522 106 T N -0.516 114.148 114.554 0.184 0.000 2.833 106 T HA 0.011 4.360 4.350 -0.000 0.000 0.269 106 T C 1.823 176.589 174.700 0.111 0.000 1.054 106 T CA 1.939 64.114 62.100 0.125 0.000 1.135 106 T CB -0.264 68.689 68.868 0.142 0.000 0.869 106 T HN 0.481 nan 8.240 nan 0.000 0.466 107 E N 1.872 122.171 120.200 0.164 0.000 2.204 107 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 107 E C 1.708 178.342 176.600 0.056 0.000 0.990 107 E CA 1.198 57.654 56.400 0.094 0.000 0.821 107 E CB -0.311 29.437 29.700 0.080 0.000 0.750 107 E HN 0.588 nan 8.360 nan 0.000 0.477 108 D N 0.402 120.839 120.400 0.061 0.000 2.333 108 D HA -0.054 4.585 4.640 -0.000 0.000 0.208 108 D C -0.001 176.313 176.300 0.023 0.000 0.984 108 D CA 0.510 54.533 54.000 0.038 0.000 0.873 108 D CB -0.027 40.798 40.800 0.042 0.000 0.935 108 D HN 0.064 nan 8.370 nan 0.000 0.521 109 D N 1.014 121.426 120.400 0.020 0.000 2.411 109 D HA 0.055 4.695 4.640 -0.000 0.000 0.225 109 D C 0.688 176.979 176.300 -0.014 0.000 1.156 109 D CA -0.178 53.822 54.000 0.001 0.000 0.874 109 D CB 0.900 41.697 40.800 -0.005 0.000 1.034 109 D HN -0.163 nan 8.370 nan 0.000 0.502 110 E N 0.816 121.010 120.200 -0.011 0.000 2.209 110 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 110 E C 1.728 178.313 176.600 -0.024 0.000 0.993 110 E CA 1.381 57.772 56.400 -0.015 0.000 0.819 110 E CB -0.309 29.386 29.700 -0.009 0.000 0.745 110 E HN 0.544 nan 8.360 nan 0.000 0.477 111 T N -2.284 112.254 114.554 -0.027 0.000 3.107 111 T HA 0.010 4.360 4.350 -0.000 0.000 0.249 111 T C 0.798 175.465 174.700 -0.054 0.000 1.096 111 T CA -0.352 61.728 62.100 -0.034 0.000 1.012 111 T CB 0.209 69.061 68.868 -0.027 0.000 0.977 111 T HN -0.055 nan 8.240 nan 0.000 0.527 112 Q N 2.206 121.963 119.800 -0.072 0.000 2.245 112 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 112 Q C -1.018 174.885 176.000 -0.162 0.000 0.942 112 Q CA -0.273 55.454 55.803 -0.128 0.000 0.896 112 Q CB 1.935 30.587 28.738 -0.144 0.000 1.272 112 Q HN 0.528 nan 8.270 nan 0.000 0.442 113 S N 2.268 117.834 115.700 -0.224 0.000 2.552 113 S HA 0.512 4.982 4.470 -0.000 0.000 0.272 113 S C -1.409 173.032 174.600 -0.267 0.000 1.150 113 S CA -0.754 57.314 58.200 -0.220 0.000 0.849 113 S CB 0.449 63.592 63.200 -0.095 0.000 1.113 113 S HN 0.427 nan 8.310 nan 0.000 0.458 114 Y N 0.884 121.169 120.300 -0.024 0.000 2.354 114 Y HA 0.547 5.097 4.550 -0.000 0.000 0.322 114 Y C 0.762 176.645 175.900 -0.029 0.000 1.253 114 Y CA -0.179 57.915 58.100 -0.010 0.000 1.272 114 Y CB 0.652 39.111 38.460 -0.001 0.000 1.255 114 Y HN 0.945 nan 8.280 nan 0.000 0.500 115 H N 1.878 121.022 119.070 0.123 0.000 2.517 115 H HA 0.200 4.756 4.556 -0.000 0.000 0.317 115 H C 0.560 175.923 175.328 0.058 0.000 1.080 115 H CA -0.916 55.161 56.048 0.047 0.000 1.301 115 H CB 0.751 30.551 29.762 0.063 0.000 1.425 115 H HN 0.628 nan 8.280 nan 0.000 0.471 116 N N 3.198 121.634 118.700 -0.441 0.000 2.461 116 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 116 N C 1.273 176.678 175.510 -0.175 0.000 1.134 116 N CA 0.592 53.527 53.050 -0.192 0.000 0.878 116 N CB 0.260 38.637 38.487 -0.184 0.000 0.972 116 N HN 0.859 nan 8.380 nan 0.000 0.456 117 G N -0.091 108.391 108.800 -0.531 0.000 2.176 117 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 117 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 117 G C 0.521 175.240 174.900 -0.301 0.000 0.979 117 G CA 0.291 45.270 45.100 -0.201 0.000 0.641 117 G HN 0.471 nan 8.290 nan 0.000 0.530 118 N N 0.353 118.754 118.700 -0.499 0.000 2.203 118 N HA 0.213 4.953 4.740 -0.000 0.000 0.207 118 N C 0.645 176.003 175.510 -0.252 0.000 1.130 118 N CA 0.923 53.651 53.050 -0.536 0.000 0.861 118 N CB 0.814 38.595 38.487 -1.176 0.000 1.005 118 N HN 0.789 nan 8.380 nan 0.000 0.507 119 S N -0.574 115.060 115.700 -0.110 0.000 2.632 119 S HA 0.406 4.876 4.470 -0.000 0.000 0.289 119 S C -0.946 173.749 174.600 0.158 0.000 1.115 119 S CA -0.919 57.308 58.200 0.046 0.000 0.889 119 S CB 2.093 65.346 63.200 0.089 0.000 1.116 119 S HN -0.178 nan 8.310 nan 0.000 0.486 120 D N 3.102 123.557 120.400 0.092 0.000 2.458 120 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 120 D C -1.959 174.346 176.300 0.008 0.000 1.146 120 D CA -0.329 53.706 54.000 0.059 0.000 0.877 120 D CB 0.221 41.032 40.800 0.017 0.000 1.176 120 D HN 0.437 nan 8.370 nan 0.000 0.461 121 P HA 0.266 nan 4.420 nan 0.000 0.292 121 P C -0.298 177.087 177.300 0.142 0.000 1.287 121 P CA -0.521 62.592 63.100 0.022 0.000 0.800 121 P CB 1.333 33.013 31.700 -0.033 0.000 0.945 122 R N 1.034 121.584 120.500 0.083 0.000 2.549 122 R HA 0.697 5.037 4.340 -0.000 0.000 0.267 122 R C 0.868 177.194 176.300 0.044 0.000 1.045 122 R CA -0.287 55.846 56.100 0.055 0.000 1.115 122 R CB 1.170 31.461 30.300 -0.015 0.000 1.121 122 R HN 0.754 nan 8.270 nan 0.000 0.543 123 G N 1.221 110.038 108.800 0.029 0.000 3.307 123 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.147 123 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.147 123 G C -1.000 173.923 174.900 0.037 0.000 1.183 123 G CA -0.531 44.595 45.100 0.044 0.000 1.485 123 G HN 0.447 nan 8.290 nan 0.000 0.726 124 F N 3.057 122.974 119.950 -0.055 0.000 2.628 124 F HA 0.458 4.985 4.527 -0.000 0.000 0.362 124 F C 1.245 176.973 175.800 -0.120 0.000 1.148 124 F CA 1.375 59.325 58.000 -0.084 0.000 1.352 124 F CB 1.461 40.422 39.000 -0.066 0.000 1.081 124 F HN 0.405 nan 8.300 nan 0.000 0.605 125 G N 3.182 111.358 108.800 -1.040 0.000 2.907 125 G HA2 0.184 4.144 3.960 -0.000 0.000 0.200 125 G HA3 0.184 4.144 3.960 -0.000 0.000 0.200 125 G C -0.294 174.053 174.900 -0.921 0.000 1.101 125 G CA 0.601 45.210 45.100 -0.819 0.000 0.806 125 G HN 0.947 nan 8.290 nan 0.000 0.640 126 H N -0.963 117.450 119.070 -1.095 0.000 2.935 126 H HA 0.401 4.956 4.556 -0.000 0.000 0.297 126 H C -1.276 174.002 175.328 -0.083 0.000 1.423 126 H CA -0.864 54.953 56.048 -0.386 0.000 1.161 126 H CB 0.585 30.459 29.762 0.186 0.000 1.841 126 H HN 0.294 nan 8.280 nan 0.000 0.506 127 I N -0.602 120.198 120.570 0.384 0.000 2.822 127 I HA 0.867 5.037 4.170 -0.000 0.000 0.312 127 I C 0.059 176.388 176.117 0.354 0.000 1.011 127 I CA -1.043 60.453 61.300 0.327 0.000 1.105 127 I CB 2.118 40.295 38.000 0.296 0.000 1.291 127 I HN 0.714 nan 8.210 nan 0.000 0.474 128 G N 3.754 112.708 108.800 0.258 0.000 2.638 128 G HA2 0.654 4.613 3.960 -0.000 0.000 0.302 128 G HA3 0.654 4.613 3.960 -0.000 0.000 0.302 128 G C -1.167 173.822 174.900 0.147 0.000 1.365 128 G CA -0.496 44.714 45.100 0.184 0.000 0.987 128 G HN 0.405 nan 8.290 nan 0.000 0.495 129 I N 1.556 122.193 120.570 0.112 0.000 2.378 129 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 129 I C 0.588 176.732 176.117 0.046 0.000 0.992 129 I CA -1.123 60.250 61.300 0.121 0.000 1.154 129 I CB 1.336 39.442 38.000 0.177 0.000 1.315 129 I HN 0.581 nan 8.210 nan 0.000 0.448 130 A N 7.018 129.848 122.820 0.018 0.000 2.328 130 A HA 0.676 4.996 4.320 -0.000 0.000 0.284 130 A C -0.075 177.483 177.584 -0.043 0.000 1.160 130 A CA -0.360 51.669 52.037 -0.013 0.000 0.818 130 A CB 0.732 19.725 19.000 -0.011 0.000 1.087 130 A HN 0.648 nan 8.150 nan 0.000 0.504 131 V N 0.362 120.253 119.914 -0.037 0.000 3.074 131 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 131 V C -2.485 173.584 176.094 -0.041 0.000 1.117 131 V CA -1.822 60.449 62.300 -0.049 0.000 1.014 131 V CB 1.458 33.256 31.823 -0.041 0.000 1.057 131 V HN 0.546 nan 8.190 nan 0.000 0.438 132 P HA 0.093 nan 4.420 nan 0.000 0.217 132 P C -0.211 177.081 177.300 -0.012 0.000 1.151 132 P CA 1.343 64.426 63.100 -0.027 0.000 0.828 132 P CB 0.191 31.872 31.700 -0.030 0.000 0.788 133 D N -1.412 118.976 120.400 -0.019 0.000 2.478 133 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 133 D C 0.902 177.190 176.300 -0.021 0.000 1.364 133 D CA -0.460 53.547 54.000 0.012 0.000 0.987 133 D CB 1.502 42.318 40.800 0.026 0.000 1.328 133 D HN -0.344 nan 8.370 nan 0.000 0.584 134 V N 3.905 123.791 119.914 -0.047 0.000 2.407 134 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 134 V C 1.664 177.630 176.094 -0.212 0.000 1.055 134 V CA 1.585 63.788 62.300 -0.162 0.000 1.049 134 V CB -0.779 30.885 31.823 -0.265 0.000 0.662 134 V HN 0.595 nan 8.190 nan 0.000 0.455 135 Y N 1.205 121.484 120.300 -0.035 0.000 2.200 135 Y HA -0.215 4.334 4.550 -0.000 0.000 0.290 135 Y C 2.899 178.758 175.900 -0.069 0.000 1.137 135 Y CA 1.690 59.766 58.100 -0.041 0.000 1.163 135 Y CB -0.683 37.755 38.460 -0.037 0.000 0.988 135 Y HN 0.404 nan 8.280 nan 0.000 0.518 136 S N -0.308 115.431 115.700 0.064 0.000 2.406 136 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 136 S C 2.180 176.690 174.600 -0.149 0.000 1.020 136 S CA 0.567 58.751 58.200 -0.026 0.000 0.965 136 S CB -0.654 62.532 63.200 -0.023 0.000 0.798 136 S HN 0.331 nan 8.310 nan 0.000 0.488 137 A N 0.884 123.567 122.820 -0.229 0.000 1.898 137 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 137 A C 2.438 179.532 177.584 -0.817 0.000 1.181 137 A CA 1.457 53.168 52.037 -0.542 0.000 0.620 137 A CB -1.438 17.293 19.000 -0.447 0.000 0.819 137 A HN 0.699 nan 8.150 nan 0.000 0.442 138 C N -0.564 118.546 119.300 -0.316 0.000 2.446 138 C HA 0.014 4.473 4.460 -0.000 0.000 0.279 138 C C 2.661 177.714 174.990 0.105 0.000 1.366 138 C CA 1.028 60.091 59.018 0.074 0.000 1.763 138 C CB -0.745 27.140 27.740 0.241 0.000 1.929 138 C HN 0.654 nan 8.230 nan 0.000 0.509 139 K N 1.570 121.962 120.400 -0.013 0.000 2.057 139 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 139 K C 2.280 178.890 176.600 0.016 0.000 1.049 139 K CA 1.452 57.746 56.287 0.012 0.000 0.931 139 K CB -0.369 32.131 32.500 -0.001 0.000 0.714 139 K HN 0.487 nan 8.250 nan 0.000 0.440 140 R N -0.489 119.964 120.500 -0.079 0.000 2.075 140 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 140 R C 2.222 178.578 176.300 0.094 0.000 1.126 140 R CA 1.469 57.539 56.100 -0.051 0.000 0.963 140 R CB -0.319 29.891 30.300 -0.151 0.000 0.858 140 R HN 0.078 nan 8.270 nan 0.000 0.435 141 F N 1.660 121.666 119.950 0.092 0.000 2.126 141 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 141 F C 2.153 178.070 175.800 0.194 0.000 1.096 141 F CA 1.279 59.337 58.000 0.096 0.000 1.255 141 F CB -0.875 38.162 39.000 0.061 0.000 0.997 141 F HN 0.160 nan 8.300 nan 0.000 0.479 142 E N 0.087 120.561 120.200 0.456 0.000 2.085 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 142 E C 2.046 178.758 176.600 0.187 0.000 0.994 142 E CA 1.507 58.101 56.400 0.322 0.000 0.801 142 E CB -0.313 29.479 29.700 0.154 0.000 0.743 142 E HN 0.519 nan 8.360 nan 0.000 0.453 143 E N 0.473 120.756 120.200 0.139 0.000 2.153 143 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 143 E C 1.823 178.480 176.600 0.095 0.000 0.988 143 E CA 0.674 57.129 56.400 0.091 0.000 0.811 143 E CB 0.000 29.737 29.700 0.062 0.000 0.746 143 E HN 0.260 nan 8.360 nan 0.000 0.466 144 L N -0.395 120.904 121.223 0.126 0.000 2.591 144 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 144 L C 1.231 178.162 176.870 0.102 0.000 1.133 144 L CA 0.252 55.155 54.840 0.105 0.000 0.880 144 L CB -0.022 42.105 42.059 0.112 0.000 1.033 144 L HN 0.253 nan 8.230 nan 0.000 0.450 145 G N 0.417 109.291 108.800 0.124 0.000 2.147 145 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 145 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 145 G C 0.244 175.208 174.900 0.108 0.000 1.005 145 G CA 0.067 45.234 45.100 0.111 0.000 0.713 145 G HN 0.111 nan 8.290 nan 0.000 0.515 146 V N 0.455 120.441 119.914 0.120 0.000 2.740 146 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 146 V C 1.147 177.241 176.094 0.001 0.000 1.054 146 V CA 0.563 62.872 62.300 0.015 0.000 1.106 146 V CB 1.459 33.202 31.823 -0.134 0.000 0.957 146 V HN 0.507 nan 8.190 nan 0.000 0.486 147 K N 3.649 124.002 120.400 -0.078 0.000 2.276 147 K HA 0.374 4.693 4.320 -0.000 0.000 0.283 147 K C -1.220 175.290 176.600 -0.151 0.000 1.044 147 K CA -0.279 55.987 56.287 -0.035 0.000 0.944 147 K CB 0.429 32.893 32.500 -0.059 0.000 1.012 147 K HN 0.436 nan 8.250 nan 0.000 0.472 148 F N 3.288 123.204 119.950 -0.057 0.000 2.469 148 F HA 0.224 4.751 4.527 -0.000 0.000 0.332 148 F C 0.957 176.666 175.800 -0.151 0.000 1.103 148 F CA -0.767 57.184 58.000 -0.081 0.000 0.979 148 F CB 1.821 40.798 39.000 -0.038 0.000 1.137 148 F HN 0.277 nan 8.300 nan 0.000 0.463 149 V N 1.196 121.055 119.914 -0.092 0.000 2.500 149 V HA 0.012 4.131 4.120 -0.000 0.000 0.243 149 V C 0.387 176.402 176.094 -0.132 0.000 1.039 149 V CA 1.067 63.185 62.300 -0.304 0.000 1.053 149 V CB -0.098 31.185 31.823 -0.899 0.000 0.695 149 V HN 0.571 nan 8.190 nan 0.000 0.463 150 K N 1.088 121.512 120.400 0.040 0.000 2.601 150 K HA 0.320 4.639 4.320 -0.000 0.000 0.249 150 K C -0.830 175.887 176.600 0.194 0.000 0.966 150 K CA -0.497 55.846 56.287 0.094 0.000 0.827 150 K CB 1.528 34.091 32.500 0.106 0.000 1.178 150 K HN 0.142 nan 8.250 nan 0.000 0.437 151 K N 3.365 123.774 120.400 0.015 0.000 2.138 151 K HA 0.149 4.468 4.320 -0.000 0.000 0.251 151 K C -1.870 174.696 176.600 -0.056 0.000 1.015 151 K CA -1.879 54.320 56.287 -0.147 0.000 0.917 151 K CB 0.570 32.829 32.500 -0.402 0.000 1.021 151 K HN 0.257 nan 8.250 nan 0.000 0.485 152 P HA -0.186 nan 4.420 nan 0.000 0.216 152 P C 0.026 177.288 177.300 -0.063 0.000 1.157 152 P CA 1.543 64.529 63.100 -0.190 0.000 0.880 152 P CB 0.208 31.571 31.700 -0.562 0.000 0.791 153 D N -1.563 118.850 120.400 0.021 0.000 2.368 153 D HA 0.054 4.693 4.640 -0.000 0.000 0.218 153 D C -0.222 176.095 176.300 0.028 0.000 1.112 153 D CA 0.206 54.248 54.000 0.069 0.000 0.834 153 D CB -0.409 40.466 40.800 0.125 0.000 0.953 153 D HN 0.144 nan 8.370 nan 0.000 0.505 154 D N 0.467 120.869 120.400 0.003 0.000 2.350 154 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 154 D C 1.453 177.762 176.300 0.015 0.000 1.119 154 D CA 0.418 54.418 54.000 -0.001 0.000 0.886 154 D CB 1.028 41.818 40.800 -0.017 0.000 1.195 154 D HN 0.164 nan 8.370 nan 0.000 0.437 155 G N 2.053 110.860 108.800 0.012 0.000 2.601 155 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 155 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 155 G C 0.879 175.795 174.900 0.027 0.000 1.294 155 G CA 0.398 45.508 45.100 0.017 0.000 0.912 155 G HN 0.576 nan 8.290 nan 0.000 0.574 156 K N -0.423 119.996 120.400 0.031 0.000 2.031 156 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 156 K C 1.528 178.154 176.600 0.044 0.000 1.049 156 K CA 1.192 57.499 56.287 0.035 0.000 0.939 156 K CB -0.144 32.377 32.500 0.034 0.000 0.717 156 K HN 0.491 nan 8.250 nan 0.000 0.438 157 M N 3.347 122.980 119.600 0.055 0.000 2.201 157 M HA 0.124 4.604 4.480 -0.000 0.000 0.345 157 M C -0.801 175.533 176.300 0.057 0.000 1.352 157 M CA -0.279 55.058 55.300 0.061 0.000 1.218 157 M CB 1.222 33.869 32.600 0.078 0.000 1.512 157 M HN -0.118 nan 8.290 nan 0.000 0.447 158 K N 2.142 122.578 120.400 0.061 0.000 2.339 158 K HA 0.356 4.676 4.320 -0.000 0.000 0.286 158 K C 0.976 177.627 176.600 0.085 0.000 1.050 158 K CA 0.077 56.413 56.287 0.082 0.000 0.956 158 K CB 0.707 33.268 32.500 0.101 0.000 0.990 158 K HN 0.989 nan 8.250 nan 0.000 0.475 159 G N 1.465 110.280 108.800 0.026 0.000 2.138 159 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.193 159 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.193 159 G C -0.646 174.159 174.900 -0.159 0.000 0.998 159 G CA -0.201 44.837 45.100 -0.103 0.000 0.668 159 G HN 0.455 nan 8.290 nan 0.000 0.516 160 L N 0.464 121.621 121.223 -0.110 0.000 2.408 160 L HA 0.962 5.302 4.340 -0.000 0.000 0.268 160 L C -0.125 176.695 176.870 -0.083 0.000 0.986 160 L CA -0.096 54.684 54.840 -0.099 0.000 0.820 160 L CB 1.903 43.949 42.059 -0.021 0.000 1.303 160 L HN 0.988 nan 8.230 nan 0.000 0.411 161 A N 3.456 126.186 122.820 -0.149 0.000 2.430 161 A HA 0.882 5.202 4.320 -0.000 0.000 0.300 161 A C -1.755 175.681 177.584 -0.247 0.000 1.124 161 A CA -0.392 51.630 52.037 -0.027 0.000 0.766 161 A CB 1.157 20.229 19.000 0.120 0.000 1.328 161 A HN 0.516 nan 8.150 nan 0.000 0.424 162 F N 0.906 120.837 119.950 -0.032 0.000 2.539 162 F HA 0.534 5.060 4.527 -0.000 0.000 0.328 162 F C 0.243 175.906 175.800 -0.228 0.000 1.148 162 F CA -0.439 57.464 58.000 -0.162 0.000 0.940 162 F CB 1.807 40.611 39.000 -0.327 0.000 1.194 162 F HN 0.657 nan 8.300 nan 0.000 0.438 163 I N -0.311 120.166 120.570 -0.155 0.000 3.076 163 I HA 0.713 4.883 4.170 -0.000 0.000 0.313 163 I C -1.096 174.895 176.117 -0.210 0.000 1.053 163 I CA -0.980 60.100 61.300 -0.366 0.000 1.048 163 I CB 1.958 39.600 38.000 -0.597 0.000 1.264 163 I HN 0.462 nan 8.210 nan 0.000 0.498 164 Q N 1.426 121.079 119.800 -0.245 0.000 2.365 164 Q HA 0.288 4.627 4.340 -0.000 0.000 0.269 164 Q C -1.388 174.362 176.000 -0.417 0.000 1.061 164 Q CA -0.904 54.792 55.803 -0.177 0.000 0.816 164 Q CB 2.364 31.026 28.738 -0.128 0.000 1.325 164 Q HN 0.755 nan 8.270 nan 0.000 0.446 165 D N 1.241 121.345 120.400 -0.492 0.000 2.447 165 D HA 0.149 4.788 4.640 -0.000 0.000 0.265 165 D C -1.908 173.987 176.300 -0.675 0.000 1.250 165 D CA -1.797 51.494 54.000 -1.182 0.000 1.046 165 D CB 0.181 40.525 40.800 -0.760 0.000 1.095 165 D HN 0.137 nan 8.370 nan 0.000 0.555 166 P HA -0.036 nan 4.420 nan 0.000 0.221 166 P C -0.008 177.201 177.300 -0.152 0.000 1.145 166 P CA 1.239 64.172 63.100 -0.278 0.000 0.795 166 P CB 0.124 31.718 31.700 -0.177 0.000 0.775 167 D N -2.488 117.840 120.400 -0.121 0.000 2.339 167 D HA 0.212 4.852 4.640 -0.000 0.000 0.217 167 D C 1.350 177.501 176.300 -0.248 0.000 1.050 167 D CA 0.709 54.623 54.000 -0.145 0.000 0.856 167 D CB -0.203 40.508 40.800 -0.147 0.000 0.922 167 D HN 0.053 nan 8.370 nan 0.000 0.518 168 G N -0.061 108.633 108.800 -0.176 0.000 2.157 168 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.239 168 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.239 168 G C -0.215 174.716 174.900 0.053 0.000 0.982 168 G CA -0.515 44.539 45.100 -0.077 0.000 0.650 168 G HN 0.242 nan 8.290 nan 0.000 0.527 169 Y N -0.347 120.046 120.300 0.154 0.000 2.497 169 Y HA 0.455 5.004 4.550 -0.000 0.000 0.334 169 Y C 0.806 176.942 175.900 0.394 0.000 1.199 169 Y CA -0.576 57.687 58.100 0.272 0.000 1.425 169 Y CB 0.349 38.969 38.460 0.266 0.000 1.291 169 Y HN 0.194 nan 8.280 nan 0.000 0.562 170 W N 4.371 125.850 121.300 0.298 0.000 2.272 170 W HA 0.503 5.162 4.660 -0.001 0.000 0.318 170 W C -0.584 176.108 176.519 0.289 0.000 1.255 170 W CA -1.219 56.264 57.345 0.231 0.000 1.200 170 W CB 0.261 29.843 29.460 0.203 0.000 1.170 170 W HN 0.230 nan 8.180 nan 0.000 0.549 171 I N 2.442 123.250 120.570 0.397 0.000 2.439 171 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 171 I C 0.130 176.265 176.117 0.031 0.000 1.023 171 I CA -0.998 60.458 61.300 0.259 0.000 1.100 171 I CB 1.495 39.616 38.000 0.201 0.000 1.238 171 I HN 0.333 nan 8.210 nan 0.000 0.445 172 E N 6.485 126.611 120.200 -0.123 0.000 2.360 172 E HA 0.252 4.602 4.350 -0.000 0.000 0.269 172 E C -0.941 175.475 176.600 -0.305 0.000 1.022 172 E CA -0.361 55.634 56.400 -0.675 0.000 0.887 172 E CB 0.914 30.215 29.700 -0.665 0.000 0.990 172 E HN 0.353 nan 8.360 nan 0.000 0.426 173 I N 6.737 127.111 120.570 -0.327 0.000 2.390 173 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 173 I C -0.466 175.565 176.117 -0.143 0.000 1.016 173 I CA -0.567 60.669 61.300 -0.106 0.000 1.151 173 I CB 0.325 38.349 38.000 0.039 0.000 1.293 173 I HN 0.437 nan 8.210 nan 0.000 0.458 174 L N 4.499 125.665 121.223 -0.094 0.000 2.371 174 L HA 0.751 5.091 4.340 -0.000 0.000 0.262 174 L C -0.591 176.251 176.870 -0.046 0.000 1.006 174 L CA -0.589 54.201 54.840 -0.085 0.000 0.818 174 L CB 2.066 44.081 42.059 -0.074 0.000 1.354 174 L HN 0.332 nan 8.230 nan 0.000 0.415 175 N N 1.531 120.210 118.700 -0.036 0.000 2.476 175 N HA 0.501 5.241 4.740 -0.000 0.000 0.257 175 N C -2.155 173.353 175.510 -0.003 0.000 0.970 175 N CA -2.423 50.618 53.050 -0.015 0.000 0.938 175 N CB 1.876 40.361 38.487 -0.003 0.000 1.144 175 N HN 0.415 nan 8.380 nan 0.000 0.500 176 P HA -0.077 nan 4.420 nan 0.000 0.217 176 P C 0.346 177.653 177.300 0.012 0.000 1.148 176 P CA 1.148 64.253 63.100 0.007 0.000 0.828 176 P CB 0.313 32.016 31.700 0.006 0.000 0.783 177 N N -1.088 117.619 118.700 0.011 0.000 2.461 177 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 177 N C 1.069 176.592 175.510 0.021 0.000 1.134 177 N CA 0.635 53.694 53.050 0.015 0.000 0.878 177 N CB 0.119 38.613 38.487 0.013 0.000 0.972 177 N HN 0.203 nan 8.380 nan 0.000 0.456 178 K N -0.016 120.398 120.400 0.024 0.000 2.402 178 K HA 0.290 4.610 4.320 -0.000 0.000 0.204 178 K C 1.454 178.072 176.600 0.030 0.000 1.056 178 K CA -0.102 56.204 56.287 0.032 0.000 1.069 178 K CB 0.444 32.972 32.500 0.046 0.000 0.888 178 K HN 0.042 nan 8.250 nan 0.000 0.546 179 M N 0.450 120.064 119.600 0.024 0.000 2.159 179 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 179 M C 2.174 178.492 176.300 0.031 0.000 1.063 179 M CA 1.280 56.597 55.300 0.028 0.000 1.110 179 M CB -1.107 31.509 32.600 0.027 0.000 1.374 179 M HN 0.023 nan 8.290 nan 0.000 0.411 180 A N 0.342 123.179 122.820 0.028 0.000 2.019 180 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 180 A C 1.980 179.580 177.584 0.028 0.000 1.164 180 A CA 2.029 54.082 52.037 0.027 0.000 0.644 180 A CB -0.971 18.043 19.000 0.022 0.000 0.805 180 A HN 0.614 nan 8.150 nan 0.000 0.449 181 T N -2.526 112.046 114.554 0.029 0.000 3.176 181 T HA 0.520 4.869 4.350 -0.000 0.000 0.263 181 T C 0.302 175.023 174.700 0.036 0.000 1.021 181 T CA -0.439 61.679 62.100 0.030 0.000 0.905 181 T CB -0.480 68.405 68.868 0.029 0.000 1.057 181 T HN 0.198 nan 8.240 nan 0.000 0.558 182 L N 1.810 123.056 121.223 0.038 0.000 2.483 182 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 182 L C 0.098 176.994 176.870 0.042 0.000 1.220 182 L CA 0.116 54.982 54.840 0.044 0.000 0.833 182 L CB 0.765 42.852 42.059 0.047 0.000 1.102 182 L HN 0.605 nan 8.230 nan 0.000 0.490 183 M N 0.000 119.627 119.600 0.045 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 183 M CA 0.000 55.325 55.300 0.041 0.000 0.988 183 M CB 0.000 32.621 32.600 0.034 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411