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_D DATA FIRST_RESID 1 DATA SEQUENCE AEPQPPSGGL TDEAALSCCS DADPSTKDFL LQQTMLRVKD PKKSLDFYTR DATA SEQUENCE VLGMTLIQKC DFPIMKFSLY FLAYEDKNDI PKEKDEKIAW ALSRKATLEL DATA SEQUENCE THNWGTEDDE TQSYHNGNSD PRGFGHIGIA VPDVYSACKR FEELGVKFVK DATA SEQUENCE KPDDGKMKGL AFIQDPDGYW IEILNPNKMA TLM 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 E N -0.549 119.651 120.200 0.001 0.000 2.468 2 E HA -0.117 4.233 4.350 -0.001 0.000 0.264 2 E C -1.985 174.615 176.600 0.001 0.000 1.069 2 E CA 0.558 56.959 56.400 0.001 0.000 0.768 2 E CB -1.456 28.245 29.700 0.001 0.000 1.332 2 E HN 0.610 nan 8.360 nan 0.000 0.398 3 P HA 0.013 nan 4.420 nan 0.000 0.275 3 P C -0.312 176.989 177.300 0.001 0.000 1.266 3 P CA -0.145 62.956 63.100 0.001 0.000 0.793 3 P CB 0.568 32.269 31.700 0.001 0.000 1.074 4 Q N 0.748 120.549 119.800 0.001 0.000 2.286 4 Q HA 0.245 4.585 4.340 -0.001 0.000 0.257 4 Q C -1.877 174.124 176.000 0.002 0.000 0.941 4 Q CA -1.628 54.176 55.803 0.002 0.000 0.912 4 Q CB 0.261 29.000 28.738 0.001 0.000 1.192 4 Q HN 0.306 nan 8.270 nan 0.000 0.410 5 P HA 0.204 nan 4.420 nan 0.000 0.272 5 P C -2.487 174.815 177.300 0.003 0.000 1.223 5 P CA -1.008 62.093 63.100 0.003 0.000 0.784 5 P CB -0.307 31.395 31.700 0.003 0.000 0.923 6 P HA 0.098 nan 4.420 nan 0.000 0.271 6 P C -0.372 176.930 177.300 0.003 0.000 1.238 6 P CA -0.052 63.049 63.100 0.003 0.000 0.794 6 P CB 0.222 31.924 31.700 0.003 0.000 0.959 7 S N -0.181 115.520 115.700 0.003 0.000 2.489 7 S HA 0.540 5.009 4.470 -0.001 0.000 0.277 7 S C 0.685 175.288 174.600 0.004 0.000 1.230 7 S CA -0.251 57.950 58.200 0.003 0.000 1.053 7 S CB 0.949 64.151 63.200 0.003 0.000 0.955 7 S HN 0.643 nan 8.310 nan 0.000 0.488 8 G N 2.012 110.815 108.800 0.005 0.000 3.019 8 G HA2 0.693 4.653 3.960 -0.001 0.000 0.152 8 G HA3 0.693 4.653 3.960 -0.001 0.000 0.152 8 G C 0.253 175.157 174.900 0.007 0.000 1.320 8 G CA -0.429 44.674 45.100 0.006 0.000 1.013 8 G HN 0.837 nan 8.290 nan 0.000 0.593 9 G N -1.297 107.508 108.800 0.008 0.000 2.528 9 G HA2 0.505 4.464 3.960 -0.001 0.000 0.289 9 G HA3 0.505 4.464 3.960 -0.001 0.000 0.289 9 G C -0.331 174.574 174.900 0.008 0.000 1.192 9 G CA -0.740 44.365 45.100 0.009 0.000 0.921 9 G HN 0.469 nan 8.290 nan 0.000 0.512 10 L N 0.719 121.946 121.223 0.008 0.000 2.417 10 L HA 0.273 4.613 4.340 -0.001 0.000 0.268 10 L C 1.469 178.344 176.870 0.008 0.000 1.158 10 L CA -0.703 54.142 54.840 0.007 0.000 0.819 10 L CB 1.079 43.142 42.059 0.007 0.000 1.112 10 L HN 0.725 nan 8.230 nan 0.000 0.458 11 T N -2.473 112.085 114.554 0.007 0.000 2.766 11 T HA 0.052 4.401 4.350 -0.001 0.000 0.295 11 T C 0.717 175.421 174.700 0.007 0.000 1.024 11 T CA -0.779 61.326 62.100 0.007 0.000 1.018 11 T CB 0.916 69.788 68.868 0.006 0.000 1.002 11 T HN 0.489 nan 8.240 nan 0.000 0.532 12 D N 0.551 120.955 120.400 0.008 0.000 2.123 12 D HA -0.072 4.567 4.640 -0.001 0.000 0.196 12 D C 2.036 178.340 176.300 0.006 0.000 0.992 12 D CA 1.345 55.349 54.000 0.008 0.000 0.833 12 D CB -0.279 40.526 40.800 0.008 0.000 0.954 12 D HN 0.707 nan 8.370 nan 0.000 0.455 13 E N 0.620 120.824 120.200 0.005 0.000 2.110 13 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 13 E C 2.015 178.617 176.600 0.004 0.000 0.988 13 E CA 1.107 57.510 56.400 0.004 0.000 0.804 13 E CB -0.292 29.411 29.700 0.004 0.000 0.745 13 E HN 0.253 nan 8.360 nan 0.000 0.458 14 A N 0.900 123.723 122.820 0.004 0.000 1.898 14 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 14 A C 2.358 179.945 177.584 0.004 0.000 1.181 14 A CA 1.702 53.741 52.037 0.004 0.000 0.620 14 A CB -0.809 18.193 19.000 0.004 0.000 0.819 14 A HN 0.286 nan 8.150 nan 0.000 0.442 15 A N -0.131 122.692 122.820 0.005 0.000 1.902 15 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 15 A C 2.150 179.737 177.584 0.005 0.000 1.181 15 A CA 1.779 53.819 52.037 0.006 0.000 0.623 15 A CB -0.708 18.296 19.000 0.007 0.000 0.818 15 A HN 0.912 nan 8.150 nan 0.000 0.443 16 L N 0.976 122.201 121.223 0.004 0.000 2.042 16 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 16 L C 2.569 179.440 176.870 0.002 0.000 1.076 16 L CA 3.021 57.863 54.840 0.003 0.000 0.749 16 L CB -0.825 41.236 42.059 0.003 0.000 0.893 16 L HN 0.478 nan 8.230 nan 0.000 0.432 17 S N -1.976 113.725 115.700 0.002 0.000 2.442 17 S HA -0.189 4.280 4.470 -0.001 0.000 0.236 17 S C 1.774 176.375 174.600 0.001 0.000 1.007 17 S CA 1.106 59.306 58.200 0.001 0.000 0.965 17 S CB -1.524 61.676 63.200 0.001 0.000 0.773 17 S HN 0.593 nan 8.310 nan 0.000 0.504 18 C N 1.137 120.438 119.300 0.002 0.000 2.697 18 C HA 0.460 4.919 4.460 -0.001 0.000 0.267 18 C C 0.977 175.967 174.990 0.001 0.000 1.278 18 C CA -1.129 57.890 59.018 0.002 0.000 1.708 18 C CB -1.759 25.983 27.740 0.003 0.000 1.860 18 C HN 0.593 nan 8.230 nan 0.000 0.589 19 C N 1.639 120.940 119.300 0.001 0.000 2.350 19 C HA 0.588 5.048 4.460 -0.001 0.000 0.348 19 C C 0.657 175.645 174.990 -0.003 0.000 1.260 19 C CA -0.034 58.983 59.018 -0.000 0.000 1.966 19 C CB 0.271 28.012 27.740 0.000 0.000 2.380 19 C HN 0.507 nan 8.230 nan 0.000 0.535 20 S N 1.539 117.235 115.700 -0.006 0.000 2.578 20 S HA 0.365 4.835 4.470 -0.001 0.000 0.301 20 S C -0.587 174.004 174.600 -0.014 0.000 1.091 20 S CA -0.529 57.665 58.200 -0.010 0.000 1.032 20 S CB 0.889 64.082 63.200 -0.011 0.000 1.064 20 S HN 0.705 nan 8.310 nan 0.000 0.508 21 D N 2.060 122.449 120.400 -0.017 0.000 2.399 21 D HA 0.296 4.936 4.640 -0.001 0.000 0.241 21 D C 0.239 176.519 176.300 -0.035 0.000 1.133 21 D CA 0.106 54.092 54.000 -0.023 0.000 0.890 21 D CB 0.605 41.392 40.800 -0.022 0.000 1.201 21 D HN 0.619 nan 8.370 nan 0.000 0.432 22 A N 2.125 124.919 122.820 -0.044 0.000 2.520 22 A HA -0.009 4.311 4.320 -0.001 0.000 0.245 22 A C 0.590 178.123 177.584 -0.084 0.000 1.072 22 A CA -0.122 51.873 52.037 -0.070 0.000 0.761 22 A CB 0.100 19.052 19.000 -0.081 0.000 1.004 22 A HN 0.532 nan 8.150 nan 0.000 0.499 23 D N 3.106 123.444 120.400 -0.103 0.000 2.443 23 D HA 0.070 4.710 4.640 -0.001 0.000 0.239 23 D C -1.445 174.774 176.300 -0.135 0.000 1.136 23 D CA -1.239 52.700 54.000 -0.103 0.000 0.879 23 D CB 0.996 41.737 40.800 -0.099 0.000 1.195 23 D HN 0.196 nan 8.370 nan 0.000 0.443 24 P HA -0.172 nan 4.420 nan 0.000 0.217 24 P C 1.362 178.583 177.300 -0.132 0.000 1.148 24 P CA 1.271 64.313 63.100 -0.097 0.000 0.828 24 P CB 0.044 31.708 31.700 -0.060 0.000 0.783 25 S N -1.625 113.988 115.700 -0.145 0.000 2.474 25 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 25 S C 1.609 175.974 174.600 -0.392 0.000 0.997 25 S CA 1.535 59.641 58.200 -0.156 0.000 0.949 25 S CB -1.647 61.506 63.200 -0.078 0.000 0.766 25 S HN 0.297 nan 8.310 nan 0.000 0.517 26 T N -1.994 112.183 114.554 -0.628 0.000 3.069 26 T HA 0.350 4.699 4.350 -0.001 0.000 0.252 26 T C 1.317 175.573 174.700 -0.739 0.000 1.053 26 T CA -0.486 60.773 62.100 -1.403 0.000 0.964 26 T CB -0.014 68.222 68.868 -1.054 0.000 1.005 26 T HN 0.090 nan 8.240 nan 0.000 0.532 27 K N 1.719 121.916 120.400 -0.338 0.000 2.362 27 K HA -0.001 4.319 4.320 -0.001 0.000 0.200 27 K C 0.512 177.082 176.600 -0.050 0.000 1.046 27 K CA 0.780 56.977 56.287 -0.150 0.000 0.952 27 K CB -0.055 32.389 32.500 -0.093 0.000 0.753 27 K HN 0.451 nan 8.250 nan 0.000 0.466 28 D N -0.459 119.950 120.400 0.015 0.000 2.395 28 D HA 0.055 4.694 4.640 -0.001 0.000 0.213 28 D C -0.049 176.403 176.300 0.254 0.000 1.110 28 D CA -0.113 53.955 54.000 0.113 0.000 0.835 28 D CB 0.110 40.976 40.800 0.109 0.000 0.965 28 D HN -0.096 nan 8.370 nan 0.000 0.505 29 F N 1.495 121.439 119.950 -0.010 0.000 2.459 29 F HA 0.300 4.826 4.527 -0.001 0.000 0.346 29 F C 0.713 176.505 175.800 -0.014 0.000 1.128 29 F CA -1.183 56.810 58.000 -0.012 0.000 1.268 29 F CB 0.212 39.206 39.000 -0.010 0.000 1.161 29 F HN -0.189 nan 8.300 nan 0.000 0.583 30 L N 1.707 123.011 121.223 0.135 0.000 2.409 30 L HA 0.648 4.987 4.340 -0.001 0.000 0.262 30 L C -1.224 175.663 176.870 0.029 0.000 0.992 30 L CA -1.165 53.715 54.840 0.066 0.000 0.817 30 L CB 1.555 43.629 42.059 0.025 0.000 1.350 30 L HN 0.316 nan 8.230 nan 0.000 0.411 31 L N 2.327 123.568 121.223 0.030 0.000 2.334 31 L HA 0.346 4.686 4.340 -0.001 0.000 0.286 31 L C 1.181 178.052 176.870 0.002 0.000 1.108 31 L CA 0.734 55.584 54.840 0.018 0.000 0.875 31 L CB 0.179 42.256 42.059 0.030 0.000 1.246 31 L HN 0.928 nan 8.230 nan 0.000 0.439 32 Q N 2.939 122.729 119.800 -0.016 0.000 2.163 32 Q HA 0.007 4.347 4.340 -0.001 0.000 0.198 32 Q C -0.235 175.765 176.000 -0.001 0.000 0.954 32 Q CA 1.082 56.869 55.803 -0.026 0.000 0.851 32 Q CB 0.491 29.199 28.738 -0.050 0.000 0.928 32 Q HN 0.873 nan 8.270 nan 0.000 0.459 33 Q N -1.674 118.132 119.800 0.009 0.000 2.534 33 Q HA 0.523 4.862 4.340 -0.001 0.000 0.290 33 Q C -1.458 174.534 176.000 -0.014 0.000 0.991 33 Q CA -0.795 55.022 55.803 0.023 0.000 0.783 33 Q CB 1.566 30.354 28.738 0.085 0.000 1.470 33 Q HN -0.223 nan 8.270 nan 0.000 0.406 34 T N 2.283 116.809 114.554 -0.045 0.000 2.840 34 T HA 0.427 4.776 4.350 -0.001 0.000 0.287 34 T C -0.893 173.694 174.700 -0.187 0.000 0.991 34 T CA -0.613 61.427 62.100 -0.099 0.000 0.964 34 T CB 1.087 69.916 68.868 -0.063 0.000 0.954 34 T HN 0.530 nan 8.240 nan 0.000 0.438 35 M N 5.300 124.760 119.600 -0.232 0.000 2.157 35 M HA 0.535 5.015 4.480 -0.001 0.000 0.354 35 M C -1.757 174.295 176.300 -0.412 0.000 1.170 35 M CA -0.747 54.380 55.300 -0.288 0.000 1.060 35 M CB 0.128 32.586 32.600 -0.237 0.000 1.615 35 M HN 0.582 nan 8.290 nan 0.000 0.460 36 L N 5.065 126.024 121.223 -0.440 0.000 2.386 36 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 36 L C -0.148 176.496 176.870 -0.377 0.000 0.993 36 L CA -0.819 53.676 54.840 -0.575 0.000 0.819 36 L CB 2.270 43.831 42.059 -0.829 0.000 1.294 36 L HN 0.659 nan 8.230 nan 0.000 0.414 37 R N 1.806 122.062 120.500 -0.407 0.000 2.308 37 R HA 0.527 4.867 4.340 -0.001 0.000 0.305 37 R C -0.683 175.398 176.300 -0.364 0.000 1.053 37 R CA -0.519 55.266 56.100 -0.525 0.000 0.957 37 R CB 1.554 31.198 30.300 -1.095 0.000 1.022 37 R HN 0.488 nan 8.270 nan 0.000 0.461 38 V N 0.022 119.925 119.914 -0.018 0.000 2.604 38 V HA 0.302 4.421 4.120 -0.001 0.000 0.305 38 V C 0.904 177.264 176.094 0.443 0.000 1.043 38 V CA -0.932 61.512 62.300 0.239 0.000 0.888 38 V CB 1.945 33.874 31.823 0.176 0.000 0.995 38 V HN 0.820 nan 8.190 nan 0.000 0.429 39 K N 1.850 122.519 120.400 0.449 0.000 2.097 39 K HA -0.050 4.269 4.320 -0.001 0.000 0.205 39 K C 0.305 177.023 176.600 0.198 0.000 1.050 39 K CA 1.742 58.224 56.287 0.324 0.000 0.938 39 K CB 0.224 32.805 32.500 0.136 0.000 0.718 39 K HN 0.912 nan 8.250 nan 0.000 0.442 40 D N -0.576 119.868 120.400 0.074 0.000 2.476 40 D HA 0.150 4.789 4.640 -0.001 0.000 0.251 40 D C -2.113 174.094 176.300 -0.155 0.000 1.291 40 D CA -2.253 51.703 54.000 -0.074 0.000 0.939 40 D CB 2.020 42.799 40.800 -0.035 0.000 1.221 40 D HN -0.080 nan 8.370 nan 0.000 0.567 41 P HA -0.116 nan 4.420 nan 0.000 0.220 41 P C 0.998 178.113 177.300 -0.309 0.000 1.148 41 P CA 0.743 63.610 63.100 -0.389 0.000 0.803 41 P CB 0.768 32.096 31.700 -0.621 0.000 0.782 42 K N 0.593 120.857 120.400 -0.226 0.000 2.057 42 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 42 K C 2.254 178.809 176.600 -0.074 0.000 1.049 42 K CA 1.421 57.626 56.287 -0.137 0.000 0.931 42 K CB -0.205 32.238 32.500 -0.096 0.000 0.714 42 K HN 0.177 nan 8.250 nan 0.000 0.440 43 K N 0.412 120.778 120.400 -0.057 0.000 2.097 43 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 43 K C 2.298 178.918 176.600 0.032 0.000 1.050 43 K CA 1.302 57.583 56.287 -0.012 0.000 0.938 43 K CB -0.005 32.483 32.500 -0.020 0.000 0.718 43 K HN -0.018 nan 8.250 nan 0.000 0.442 44 S N 1.552 117.271 115.700 0.031 0.000 2.368 44 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 44 S C 1.965 176.700 174.600 0.225 0.000 1.029 44 S CA 0.918 59.217 58.200 0.165 0.000 0.988 44 S CB -0.190 63.109 63.200 0.165 0.000 0.838 44 S HN 0.166 nan 8.310 nan 0.000 0.462 45 L N 1.235 122.483 121.223 0.042 0.000 2.017 45 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 45 L C 2.450 179.366 176.870 0.076 0.000 1.073 45 L CA 1.618 56.477 54.840 0.032 0.000 0.745 45 L CB -0.595 41.408 42.059 -0.093 0.000 0.894 45 L HN 0.281 nan 8.230 nan 0.000 0.432 46 D N -0.241 120.190 120.400 0.052 0.000 2.104 46 D HA -0.281 4.358 4.640 -0.001 0.000 0.194 46 D C 2.030 178.364 176.300 0.057 0.000 0.994 46 D CA 1.300 55.327 54.000 0.046 0.000 0.830 46 D CB -0.089 40.733 40.800 0.036 0.000 0.959 46 D HN 0.204 nan 8.370 nan 0.000 0.452 47 F N -0.253 119.651 119.950 -0.076 0.000 2.051 47 F HA -0.200 4.326 4.527 -0.001 0.000 0.296 47 F C 1.831 177.502 175.800 -0.215 0.000 1.122 47 F CA 1.559 59.444 58.000 -0.192 0.000 1.201 47 F CB -0.635 38.170 39.000 -0.325 0.000 0.978 47 F HN 0.012 nan 8.300 nan 0.000 0.472 48 Y N 0.448 120.795 120.300 0.078 0.000 2.352 48 Y HA -0.165 4.384 4.550 -0.001 0.000 0.292 48 Y C 2.809 178.638 175.900 -0.119 0.000 1.136 48 Y CA 1.735 59.801 58.100 -0.056 0.000 1.227 48 Y CB -1.090 37.399 38.460 0.049 0.000 0.991 48 Y HN 0.270 nan 8.280 nan 0.000 0.545 49 T N -2.255 112.331 114.554 0.053 0.000 2.866 49 T HA -0.050 4.300 4.350 -0.001 0.000 0.250 49 T C 1.996 176.689 174.700 -0.013 0.000 1.033 49 T CA 0.855 62.968 62.100 0.022 0.000 1.145 49 T CB -0.259 68.633 68.868 0.040 0.000 0.866 49 T HN 0.193 nan 8.240 nan 0.000 0.434 50 R N 0.465 120.942 120.500 -0.038 0.000 2.062 50 R HA 0.080 4.420 4.340 -0.001 0.000 0.226 50 R C 2.362 178.616 176.300 -0.077 0.000 1.125 50 R CA 1.105 57.183 56.100 -0.037 0.000 0.966 50 R CB -0.397 29.890 30.300 -0.022 0.000 0.861 50 R HN 0.324 nan 8.270 nan 0.000 0.433 51 V N 0.833 120.614 119.914 -0.220 0.000 2.346 51 V HA -0.137 3.983 4.120 -0.001 0.000 0.244 51 V C 2.029 178.010 176.094 -0.189 0.000 1.037 51 V CA 1.420 63.545 62.300 -0.291 0.000 1.029 51 V CB -0.175 31.212 31.823 -0.726 0.000 0.663 51 V HN 0.325 nan 8.190 nan 0.000 0.454 52 L N -0.039 121.011 121.223 -0.288 0.000 2.607 52 L HA 0.375 4.715 4.340 -0.001 0.000 0.228 52 L C 1.643 178.611 176.870 0.162 0.000 1.123 52 L CA 0.772 55.589 54.840 -0.038 0.000 0.890 52 L CB -0.011 41.993 42.059 -0.091 0.000 1.103 52 L HN 0.568 nan 8.230 nan 0.000 0.468 53 G N 0.530 109.385 108.800 0.092 0.000 2.143 53 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 53 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 53 G C 0.311 175.295 174.900 0.139 0.000 0.991 53 G CA 0.192 45.391 45.100 0.165 0.000 0.689 53 G HN 0.233 nan 8.290 nan 0.000 0.522 54 M N 0.079 119.631 119.600 -0.080 0.000 2.159 54 M HA 0.487 4.966 4.480 -0.001 0.000 0.293 54 M C 0.528 176.787 176.300 -0.068 0.000 1.186 54 M CA 0.344 55.455 55.300 -0.314 0.000 1.073 54 M CB 0.804 33.167 32.600 -0.396 0.000 1.419 54 M HN 0.084 nan 8.290 nan 0.000 0.490 55 T N 1.757 116.286 114.554 -0.043 0.000 2.841 55 T HA 0.430 4.779 4.350 -0.001 0.000 0.283 55 T C -0.949 173.795 174.700 0.073 0.000 1.000 55 T CA -0.687 61.442 62.100 0.048 0.000 0.977 55 T CB 1.374 70.299 68.868 0.095 0.000 0.979 55 T HN 0.407 nan 8.240 nan 0.000 0.446 56 L N 5.508 126.791 121.223 0.100 0.000 2.456 56 L HA 0.362 4.702 4.340 -0.001 0.000 0.277 56 L C 0.921 177.896 176.870 0.176 0.000 1.124 56 L CA 0.115 55.043 54.840 0.146 0.000 0.880 56 L CB -0.421 41.732 42.059 0.157 0.000 1.192 56 L HN 0.762 nan 8.230 nan 0.000 0.463 57 I N 1.127 121.826 120.570 0.214 0.000 3.645 57 I HA 0.353 4.522 4.170 -0.001 0.000 0.300 57 I C 0.219 176.485 176.117 0.247 0.000 1.260 57 I CA -0.027 61.433 61.300 0.266 0.000 1.365 57 I CB 0.192 38.379 38.000 0.312 0.000 1.077 57 I HN 0.633 nan 8.210 nan 0.000 0.439 58 Q N 1.931 121.885 119.800 0.258 0.000 2.438 58 Q HA 0.442 4.782 4.340 -0.001 0.000 0.272 58 Q C -1.505 174.660 176.000 0.275 0.000 0.994 58 Q CA -0.667 55.272 55.803 0.227 0.000 0.887 58 Q CB 1.841 30.657 28.738 0.130 0.000 1.432 58 Q HN 0.284 nan 8.270 nan 0.000 0.392 59 K N 2.443 122.929 120.400 0.142 0.000 2.471 59 K HA 0.777 5.097 4.320 -0.001 0.000 0.252 59 K C -1.681 174.891 176.600 -0.046 0.000 0.938 59 K CA -0.550 55.734 56.287 -0.005 0.000 0.796 59 K CB 1.223 33.714 32.500 -0.014 0.000 1.161 59 K HN 0.746 nan 8.250 nan 0.000 0.425 60 C N 3.028 122.268 119.300 -0.099 0.000 2.441 60 C HA 0.526 4.986 4.460 -0.001 0.000 0.318 60 C C -1.185 173.614 174.990 -0.318 0.000 1.222 60 C CA -0.867 58.044 59.018 -0.180 0.000 1.474 60 C CB 1.078 28.819 27.740 0.001 0.000 2.125 60 C HN 0.799 nan 8.230 nan 0.000 0.479 61 D N 1.484 121.595 120.400 -0.482 0.000 2.362 61 D HA 0.452 5.091 4.640 -0.001 0.000 0.247 61 D C -1.155 174.712 176.300 -0.721 0.000 1.050 61 D CA -0.118 53.686 54.000 -0.328 0.000 0.839 61 D CB 1.712 42.494 40.800 -0.030 0.000 1.283 61 D HN 0.381 nan 8.370 nan 0.000 0.477 62 F N 2.223 121.925 119.950 -0.413 0.000 2.564 62 F HA 0.235 4.761 4.527 -0.001 0.000 0.368 62 F C -1.498 173.945 175.800 -0.595 0.000 1.127 62 F CA -1.678 55.975 58.000 -0.579 0.000 1.170 62 F CB 1.760 40.098 39.000 -1.104 0.000 1.397 62 F HN 0.111 nan 8.300 nan 0.000 0.493 63 P HA -0.137 nan 4.420 nan 0.000 0.217 63 P C 1.669 178.849 177.300 -0.200 0.000 1.150 63 P CA 1.511 64.517 63.100 -0.156 0.000 0.832 63 P CB 0.599 32.359 31.700 0.101 0.000 0.787 64 I N -1.215 119.283 120.570 -0.119 0.000 2.353 64 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 64 I C 2.545 178.593 176.117 -0.114 0.000 1.119 64 I CA 1.401 62.655 61.300 -0.077 0.000 1.417 64 I CB -0.588 37.394 38.000 -0.030 0.000 1.078 64 I HN -0.190 nan 8.210 nan 0.000 0.421 65 M N -0.173 119.335 119.600 -0.154 0.000 2.556 65 M HA 0.047 4.527 4.480 -0.001 0.000 0.245 65 M C 0.022 176.200 176.300 -0.204 0.000 1.128 65 M CA 0.449 55.695 55.300 -0.090 0.000 1.069 65 M CB 0.089 32.732 32.600 0.072 0.000 1.469 65 M HN -0.017 nan 8.290 nan 0.000 0.494 66 K N 1.304 121.339 120.400 -0.610 0.000 3.393 66 K HA -0.192 4.128 4.320 -0.001 0.000 0.272 66 K C -1.062 174.853 176.600 -1.143 0.000 1.004 66 K CA 0.469 56.072 56.287 -1.139 0.000 0.764 66 K CB -2.097 30.161 32.500 -0.403 0.000 1.373 66 K HN 0.508 nan 8.250 nan 0.000 0.458 67 F N -3.275 115.925 119.950 -1.250 0.000 2.693 67 F HA 0.706 5.232 4.527 -0.001 0.000 0.309 67 F C -0.724 175.047 175.800 -0.050 0.000 1.129 67 F CA -0.954 56.679 58.000 -0.612 0.000 0.948 67 F CB 1.564 40.400 39.000 -0.273 0.000 1.315 67 F HN -0.177 nan 8.300 nan 0.000 0.447 68 S N 1.741 117.711 115.700 0.450 0.000 2.599 68 S HA 0.824 5.293 4.470 -0.001 0.000 0.287 68 S C -1.253 173.527 174.600 0.300 0.000 1.105 68 S CA -0.854 57.554 58.200 0.346 0.000 0.899 68 S CB 1.964 65.385 63.200 0.369 0.000 1.100 68 S HN 0.675 nan 8.310 nan 0.000 0.482 69 L N 2.098 123.349 121.223 0.047 0.000 2.365 69 L HA 0.570 4.910 4.340 -0.001 0.000 0.273 69 L C -1.691 174.940 176.870 -0.399 0.000 1.000 69 L CA -0.721 54.086 54.840 -0.056 0.000 0.819 69 L CB 1.225 43.331 42.059 0.078 0.000 1.284 69 L HN 0.664 nan 8.230 nan 0.000 0.418 70 Y N 2.083 122.304 120.300 -0.131 0.000 2.326 70 Y HA 0.451 5.001 4.550 -0.001 0.000 0.331 70 Y C -0.552 175.179 175.900 -0.281 0.000 0.962 70 Y CA -0.450 57.602 58.100 -0.081 0.000 1.167 70 Y CB 1.419 39.870 38.460 -0.015 0.000 1.148 70 Y HN 0.281 nan 8.280 nan 0.000 0.463 71 F N 4.413 124.435 119.950 0.119 0.000 2.405 71 F HA 0.526 5.052 4.527 -0.001 0.000 0.355 71 F C -0.346 175.471 175.800 0.028 0.000 1.121 71 F CA -0.580 57.445 58.000 0.043 0.000 1.112 71 F CB 0.742 39.754 39.000 0.020 0.000 1.126 71 F HN 0.228 nan 8.300 nan 0.000 0.481 72 L N 3.653 124.924 121.223 0.080 0.000 2.329 72 L HA 0.908 5.247 4.340 -0.001 0.000 0.279 72 L C -0.261 176.581 176.870 -0.047 0.000 1.014 72 L CA -0.548 54.287 54.840 -0.010 0.000 0.814 72 L CB 1.782 43.758 42.059 -0.137 0.000 1.257 72 L HN 0.776 nan 8.230 nan 0.000 0.424 73 A N 1.663 124.440 122.820 -0.072 0.000 2.602 73 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 73 A C -1.910 175.589 177.584 -0.141 0.000 1.114 73 A CA -0.486 51.498 52.037 -0.088 0.000 0.683 73 A CB 0.901 19.893 19.000 -0.014 0.000 1.281 73 A HN 0.475 nan 8.150 nan 0.000 0.416 74 Y N 1.630 121.969 120.300 0.065 0.000 2.691 74 Y HA 0.449 4.999 4.550 -0.001 0.000 0.338 74 Y C 0.351 176.301 175.900 0.083 0.000 1.148 74 Y CA 0.310 58.454 58.100 0.074 0.000 1.430 74 Y CB 0.407 38.905 38.460 0.063 0.000 1.303 74 Y HN 0.501 nan 8.280 nan 0.000 0.499 75 E N 0.653 120.985 120.200 0.219 0.000 2.393 75 E HA 0.138 4.487 4.350 -0.001 0.000 0.273 75 E C -1.422 175.309 176.600 0.219 0.000 0.918 75 E CA -0.956 55.587 56.400 0.238 0.000 0.773 75 E CB 2.231 32.116 29.700 0.309 0.000 1.275 75 E HN 0.333 nan 8.360 nan 0.000 0.451 76 D N 1.694 122.217 120.400 0.206 0.000 2.348 76 D HA -0.001 4.639 4.640 -0.001 0.000 0.253 76 D C 1.085 177.453 176.300 0.114 0.000 1.161 76 D CA 0.030 54.112 54.000 0.137 0.000 0.876 76 D CB 0.884 41.746 40.800 0.104 0.000 1.160 76 D HN 0.414 nan 8.370 nan 0.000 0.459 77 K N 3.129 123.577 120.400 0.079 0.000 2.280 77 K HA -0.135 4.184 4.320 -0.001 0.000 0.202 77 K C 0.588 177.171 176.600 -0.028 0.000 1.047 77 K CA 0.791 57.103 56.287 0.042 0.000 0.942 77 K CB 0.011 32.537 32.500 0.042 0.000 0.739 77 K HN 0.227 nan 8.250 nan 0.000 0.457 78 N N 1.298 119.980 118.700 -0.029 0.000 2.521 78 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 78 N C 0.214 175.641 175.510 -0.138 0.000 1.146 78 N CA 0.755 53.764 53.050 -0.068 0.000 0.893 78 N CB 0.202 38.668 38.487 -0.034 0.000 0.975 78 N HN 0.316 nan 8.380 nan 0.000 0.451 79 D N 0.414 120.705 120.400 -0.181 0.000 2.354 79 D HA 0.152 4.792 4.640 -0.001 0.000 0.209 79 D C 0.515 176.257 176.300 -0.929 0.000 1.015 79 D CA -0.004 53.783 54.000 -0.356 0.000 0.867 79 D CB 0.610 41.358 40.800 -0.086 0.000 0.933 79 D HN 0.236 nan 8.370 nan 0.000 0.520 80 I N 2.979 123.085 120.570 -0.774 0.000 2.494 80 I HA 0.077 4.247 4.170 -0.001 0.000 0.289 80 I C -1.960 173.839 176.117 -0.531 0.000 1.106 80 I CA -1.531 59.261 61.300 -0.847 0.000 1.369 80 I CB 0.367 38.188 38.000 -0.297 0.000 1.410 80 I HN -0.292 nan 8.210 nan 0.000 0.523 81 P HA 0.065 nan 4.420 nan 0.000 0.268 81 P C 0.121 177.324 177.300 -0.161 0.000 1.208 81 P CA -0.153 62.773 63.100 -0.289 0.000 0.777 81 P CB 0.766 32.337 31.700 -0.216 0.000 0.875 82 K N 0.399 120.731 120.400 -0.113 0.000 2.098 82 K HA -0.023 4.296 4.320 -0.001 0.000 0.203 82 K C 0.936 177.507 176.600 -0.047 0.000 1.051 82 K CA 0.644 56.889 56.287 -0.071 0.000 0.957 82 K CB 0.100 32.564 32.500 -0.060 0.000 0.738 82 K HN 0.517 nan 8.250 nan 0.000 0.447 83 E N 1.859 122.033 120.200 -0.044 0.000 2.344 83 E HA -0.047 4.303 4.350 -0.001 0.000 0.270 83 E C 0.108 176.697 176.600 -0.019 0.000 1.021 83 E CA 0.219 56.603 56.400 -0.027 0.000 0.887 83 E CB 0.886 30.572 29.700 -0.024 0.000 0.997 83 E HN 0.061 nan 8.360 nan 0.000 0.429 84 K N 3.194 123.585 120.400 -0.014 0.000 2.015 84 K HA -0.229 4.090 4.320 -0.001 0.000 0.216 84 K C 1.304 177.902 176.600 -0.002 0.000 1.052 84 K CA 2.259 58.540 56.287 -0.010 0.000 0.937 84 K CB 0.008 32.499 32.500 -0.015 0.000 0.719 84 K HN 0.434 nan 8.250 nan 0.000 0.446 85 D N 0.265 120.663 120.400 -0.002 0.000 2.144 85 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 85 D C 1.773 178.083 176.300 0.017 0.000 0.978 85 D CA 1.008 55.011 54.000 0.004 0.000 0.833 85 D CB -0.044 40.756 40.800 0.001 0.000 0.961 85 D HN 0.262 nan 8.370 nan 0.000 0.470 86 E N 0.366 120.577 120.200 0.017 0.000 2.106 86 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 86 E C 1.925 178.569 176.600 0.074 0.000 0.984 86 E CA 0.638 57.059 56.400 0.035 0.000 0.806 86 E CB 0.096 29.800 29.700 0.007 0.000 0.750 86 E HN 0.154 nan 8.360 nan 0.000 0.458 87 K N 0.958 121.387 120.400 0.050 0.000 2.032 87 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 87 K C 2.061 178.745 176.600 0.140 0.000 1.048 87 K CA 1.250 57.592 56.287 0.091 0.000 0.927 87 K CB -0.089 32.433 32.500 0.038 0.000 0.712 87 K HN 0.059 nan 8.250 nan 0.000 0.441 88 I N 0.947 121.551 120.570 0.056 0.000 2.142 88 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 88 I C 2.543 178.656 176.117 -0.006 0.000 1.078 88 I CA 1.307 62.607 61.300 -0.000 0.000 1.343 88 I CB -0.464 37.526 38.000 -0.017 0.000 1.046 88 I HN 0.274 nan 8.210 nan 0.000 0.405 89 A N 0.093 122.933 122.820 0.033 0.000 1.908 89 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 89 A C 2.108 179.723 177.584 0.052 0.000 1.181 89 A CA 1.788 53.841 52.037 0.027 0.000 0.627 89 A CB -1.208 17.819 19.000 0.045 0.000 0.818 89 A HN 0.679 nan 8.150 nan 0.000 0.445 90 W N 0.433 121.698 121.300 -0.059 0.000 2.378 90 W HA -0.053 4.606 4.660 -0.001 0.000 0.313 90 W C 2.506 178.983 176.519 -0.071 0.000 1.197 90 W CA 2.238 59.553 57.345 -0.050 0.000 1.304 90 W CB -0.360 29.079 29.460 -0.034 0.000 1.148 90 W HN 0.335 nan 8.180 nan 0.000 0.494 91 A N 0.360 123.179 122.820 -0.002 0.000 1.908 91 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 91 A C 2.027 179.356 177.584 -0.426 0.000 1.181 91 A CA 1.843 53.699 52.037 -0.301 0.000 0.627 91 A CB -1.155 17.790 19.000 -0.091 0.000 0.818 91 A HN 0.394 nan 8.150 nan 0.000 0.445 92 L N 0.603 121.620 121.223 -0.342 0.000 2.610 92 L HA -0.033 4.306 4.340 -0.001 0.000 0.232 92 L C 1.839 178.566 176.870 -0.237 0.000 1.149 92 L CA 0.918 55.565 54.840 -0.323 0.000 0.872 92 L CB -0.079 41.816 42.059 -0.272 0.000 0.992 92 L HN 0.566 nan 8.230 nan 0.000 0.447 93 S N -2.170 113.374 115.700 -0.260 0.000 2.554 93 S HA 0.208 4.678 4.470 -0.001 0.000 0.226 93 S C 0.690 175.124 174.600 -0.277 0.000 0.980 93 S CA -0.664 57.409 58.200 -0.212 0.000 0.939 93 S CB 0.153 63.265 63.200 -0.147 0.000 0.832 93 S HN 0.099 nan 8.310 nan 0.000 0.486 94 R N 3.408 123.677 120.500 -0.386 0.000 2.390 94 R HA 0.339 4.679 4.340 -0.001 0.000 0.291 94 R C 0.436 176.624 176.300 -0.186 0.000 1.070 94 R CA -0.204 55.680 56.100 -0.360 0.000 1.014 94 R CB 0.731 30.735 30.300 -0.494 0.000 1.007 94 R HN 0.637 nan 8.270 nan 0.000 0.466 95 K N 0.232 120.564 120.400 -0.114 0.000 2.098 95 K HA 0.507 4.827 4.320 -0.001 0.000 0.244 95 K C -0.046 176.541 176.600 -0.022 0.000 1.014 95 K CA -0.102 56.154 56.287 -0.052 0.000 0.917 95 K CB 0.800 33.287 32.500 -0.022 0.000 1.072 95 K HN 0.501 nan 8.250 nan 0.000 0.477 96 A N -0.087 122.738 122.820 0.007 0.000 2.667 96 A HA -0.146 4.174 4.320 -0.001 0.000 0.298 96 A C 0.194 177.800 177.584 0.036 0.000 1.483 96 A CA 1.188 53.248 52.037 0.039 0.000 0.738 96 A CB -2.702 16.340 19.000 0.071 0.000 1.067 96 A HN 1.021 nan 8.150 nan 0.000 0.451 97 T N -1.696 112.870 114.554 0.020 0.000 2.952 97 T HA 0.775 5.125 4.350 -0.001 0.000 0.286 97 T C -0.105 174.601 174.700 0.010 0.000 1.024 97 T CA -0.903 61.215 62.100 0.029 0.000 1.029 97 T CB 1.665 70.587 68.868 0.089 0.000 1.094 97 T HN 0.790 nan 8.240 nan 0.000 0.515 98 L N 1.575 122.772 121.223 -0.043 0.000 2.307 98 L HA 0.505 4.844 4.340 -0.001 0.000 0.284 98 L C 0.295 177.053 176.870 -0.187 0.000 1.023 98 L CA -0.746 54.006 54.840 -0.147 0.000 0.810 98 L CB 1.667 43.550 42.059 -0.295 0.000 1.231 98 L HN 0.820 nan 8.230 nan 0.000 0.423 99 E N 5.087 125.127 120.200 -0.266 0.000 2.073 99 E HA 0.376 4.725 4.350 -0.001 0.000 0.269 99 E C -1.325 175.046 176.600 -0.383 0.000 0.917 99 E CA -0.578 55.505 56.400 -0.530 0.000 0.757 99 E CB 0.927 30.342 29.700 -0.475 0.000 1.111 99 E HN 0.528 nan 8.360 nan 0.000 0.410 100 L N 4.143 125.187 121.223 -0.299 0.000 2.264 100 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 100 L C 0.006 176.879 176.870 0.005 0.000 1.044 100 L CA -0.575 54.187 54.840 -0.131 0.000 0.807 100 L CB 1.576 43.608 42.059 -0.045 0.000 1.192 100 L HN 0.467 nan 8.230 nan 0.000 0.425 101 T N 1.815 116.357 114.554 -0.021 0.000 2.749 101 T HA 0.182 4.531 4.350 -0.001 0.000 0.287 101 T C -0.362 174.473 174.700 0.226 0.000 0.970 101 T CA -0.235 61.906 62.100 0.068 0.000 0.980 101 T CB 0.282 69.076 68.868 -0.124 0.000 0.924 101 T HN 0.428 nan 8.240 nan 0.000 0.456 102 H N 4.718 123.971 119.070 0.305 0.000 2.581 102 H HA 0.255 4.810 4.556 -0.001 0.000 0.308 102 H C -0.571 175.014 175.328 0.428 0.000 1.040 102 H CA -0.917 55.361 56.048 0.383 0.000 1.231 102 H CB 0.435 30.506 29.762 0.515 0.000 1.396 102 H HN 0.419 nan 8.280 nan 0.000 0.467 103 N N 5.621 124.429 118.700 0.180 0.000 2.408 103 N HA -0.040 4.700 4.740 -0.001 0.000 0.257 103 N C -0.379 175.107 175.510 -0.040 0.000 1.064 103 N CA -0.280 52.804 53.050 0.057 0.000 0.952 103 N CB 0.529 39.083 38.487 0.111 0.000 1.093 103 N HN 0.470 nan 8.380 nan 0.000 0.490 104 W N 1.244 122.356 121.300 -0.312 0.000 2.343 104 W HA 0.177 4.837 4.660 -0.001 0.000 0.337 104 W C 1.485 177.968 176.519 -0.060 0.000 1.320 104 W CA -0.008 57.162 57.345 -0.291 0.000 1.290 104 W CB -0.643 28.750 29.460 -0.112 0.000 1.206 104 W HN 0.811 nan 8.180 nan 0.000 0.565 105 G N 0.754 109.703 108.800 0.248 0.000 2.213 105 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.226 105 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.226 105 G C 1.123 176.118 174.900 0.160 0.000 0.992 105 G CA 0.678 45.889 45.100 0.184 0.000 0.632 105 G HN 0.671 nan 8.290 nan 0.000 0.511 106 T N 0.329 115.001 114.554 0.198 0.000 2.881 106 T HA -0.038 4.312 4.350 -0.001 0.000 0.270 106 T C 2.014 176.781 174.700 0.113 0.000 1.068 106 T CA 1.878 64.056 62.100 0.130 0.000 1.131 106 T CB -0.293 68.665 68.868 0.151 0.000 0.871 106 T HN 0.694 nan 8.240 nan 0.000 0.479 107 E N 1.750 122.051 120.200 0.169 0.000 2.338 107 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 107 E C 0.726 177.360 176.600 0.057 0.000 1.007 107 E CA 1.062 57.519 56.400 0.096 0.000 0.849 107 E CB -0.325 29.424 29.700 0.083 0.000 0.774 107 E HN 0.519 nan 8.360 nan 0.000 0.506 108 D N 0.888 121.327 120.400 0.065 0.000 2.398 108 D HA 0.042 4.682 4.640 -0.001 0.000 0.210 108 D C -0.446 175.870 176.300 0.027 0.000 1.094 108 D CA 0.050 54.075 54.000 0.040 0.000 0.839 108 D CB 0.210 41.037 40.800 0.046 0.000 0.963 108 D HN 0.074 nan 8.370 nan 0.000 0.506 109 D N 1.107 121.521 120.400 0.022 0.000 2.412 109 D HA 0.083 4.723 4.640 -0.001 0.000 0.224 109 D C 0.935 177.228 176.300 -0.012 0.000 1.093 109 D CA -0.182 53.820 54.000 0.004 0.000 0.850 109 D CB 1.006 41.804 40.800 -0.003 0.000 1.046 109 D HN -0.066 nan 8.370 nan 0.000 0.507 110 E N 1.080 121.274 120.200 -0.010 0.000 2.268 110 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 110 E C 1.459 178.044 176.600 -0.024 0.000 0.995 110 E CA 1.033 57.424 56.400 -0.015 0.000 0.836 110 E CB 0.209 29.904 29.700 -0.009 0.000 0.763 110 E HN 0.561 nan 8.360 nan 0.000 0.491 111 T N -1.883 112.654 114.554 -0.028 0.000 3.065 111 T HA -0.024 4.325 4.350 -0.001 0.000 0.252 111 T C 0.976 175.643 174.700 -0.056 0.000 1.099 111 T CA -0.193 61.887 62.100 -0.034 0.000 1.063 111 T CB 0.391 69.243 68.868 -0.028 0.000 0.948 111 T HN -0.114 nan 8.240 nan 0.000 0.506 112 Q N 2.308 122.064 119.800 -0.073 0.000 2.259 112 Q HA 0.492 4.832 4.340 -0.001 0.000 0.249 112 Q C -0.840 175.059 176.000 -0.168 0.000 0.914 112 Q CA -0.063 55.661 55.803 -0.130 0.000 0.904 112 Q CB 1.538 30.188 28.738 -0.145 0.000 1.213 112 Q HN 0.590 nan 8.270 nan 0.000 0.428 113 S N 2.278 117.834 115.700 -0.240 0.000 2.565 113 S HA 0.483 4.952 4.470 -0.001 0.000 0.274 113 S C -1.431 172.998 174.600 -0.286 0.000 1.144 113 S CA -0.805 57.252 58.200 -0.238 0.000 0.849 113 S CB 0.397 63.536 63.200 -0.102 0.000 1.103 113 S HN 0.433 nan 8.310 nan 0.000 0.455 114 Y N 0.802 121.091 120.300 -0.019 0.000 2.374 114 Y HA 0.589 5.139 4.550 -0.001 0.000 0.322 114 Y C 0.730 176.624 175.900 -0.011 0.000 1.275 114 Y CA -0.248 57.850 58.100 -0.003 0.000 1.307 114 Y CB 0.661 39.120 38.460 -0.002 0.000 1.282 114 Y HN 0.956 nan 8.280 nan 0.000 0.509 115 H N 1.528 120.679 119.070 0.134 0.000 2.467 115 H HA 0.218 4.774 4.556 -0.001 0.000 0.326 115 H C 0.506 175.868 175.328 0.057 0.000 1.094 115 H CA -0.953 55.126 56.048 0.051 0.000 1.253 115 H CB 0.819 30.620 29.762 0.065 0.000 1.439 115 H HN 0.614 nan 8.280 nan 0.000 0.479 116 N N 3.103 121.552 118.700 -0.419 0.000 2.398 116 N HA 0.079 4.818 4.740 -0.001 0.000 0.188 116 N C 1.257 176.678 175.510 -0.148 0.000 1.122 116 N CA 0.605 53.546 53.050 -0.182 0.000 0.866 116 N CB 0.276 38.667 38.487 -0.159 0.000 0.970 116 N HN 0.874 nan 8.380 nan 0.000 0.462 117 G N 0.004 108.513 108.800 -0.486 0.000 2.176 117 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 117 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 117 G C 0.629 175.356 174.900 -0.289 0.000 0.979 117 G CA 0.285 45.280 45.100 -0.174 0.000 0.641 117 G HN 0.468 nan 8.290 nan 0.000 0.530 118 N N 0.415 118.829 118.700 -0.476 0.000 2.236 118 N HA 0.197 4.937 4.740 -0.001 0.000 0.196 118 N C 0.681 176.046 175.510 -0.242 0.000 1.114 118 N CA 0.977 53.712 53.050 -0.525 0.000 0.859 118 N CB 0.751 38.577 38.487 -1.101 0.000 0.982 118 N HN 0.792 nan 8.380 nan 0.000 0.493 119 S N -0.419 115.217 115.700 -0.108 0.000 2.599 119 S HA 0.370 4.840 4.470 -0.001 0.000 0.287 119 S C -0.921 173.784 174.600 0.176 0.000 1.105 119 S CA -0.946 57.287 58.200 0.055 0.000 0.899 119 S CB 2.165 65.425 63.200 0.100 0.000 1.100 119 S HN -0.150 nan 8.310 nan 0.000 0.482 120 D N 3.103 123.563 120.400 0.099 0.000 2.525 120 D HA 0.238 4.877 4.640 -0.001 0.000 0.235 120 D C -2.059 174.250 176.300 0.015 0.000 1.137 120 D CA -0.121 53.917 54.000 0.063 0.000 0.868 120 D CB 0.131 40.942 40.800 0.019 0.000 1.180 120 D HN 0.445 nan 8.370 nan 0.000 0.465 121 P HA 0.250 nan 4.420 nan 0.000 0.293 121 P C -0.212 177.167 177.300 0.132 0.000 1.300 121 P CA -0.499 62.613 63.100 0.020 0.000 0.792 121 P CB 1.158 32.838 31.700 -0.033 0.000 0.925 122 R N 1.312 121.863 120.500 0.084 0.000 2.577 122 R HA 0.659 4.998 4.340 -0.001 0.000 0.269 122 R C 1.001 177.326 176.300 0.043 0.000 1.084 122 R CA -0.142 55.992 56.100 0.058 0.000 1.163 122 R CB 0.730 31.019 30.300 -0.018 0.000 1.100 122 R HN 0.716 nan 8.270 nan 0.000 0.547 123 G N 1.153 109.970 108.800 0.029 0.000 3.420 123 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.142 123 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.142 123 G C -0.969 173.946 174.900 0.026 0.000 1.209 123 G CA -0.532 44.592 45.100 0.038 0.000 1.454 123 G HN 0.450 nan 8.290 nan 0.000 0.728 124 F N 3.116 123.024 119.950 -0.069 0.000 2.629 124 F HA 0.437 4.964 4.527 -0.001 0.000 0.369 124 F C 1.246 176.960 175.800 -0.145 0.000 1.125 124 F CA 1.316 59.257 58.000 -0.097 0.000 1.330 124 F CB 1.413 40.370 39.000 -0.072 0.000 1.071 124 F HN 0.373 nan 8.300 nan 0.000 0.595 125 G N 3.632 111.823 108.800 -1.014 0.000 2.865 125 G HA2 0.180 4.139 3.960 -0.001 0.000 0.204 125 G HA3 0.180 4.139 3.960 -0.001 0.000 0.204 125 G C -0.275 174.058 174.900 -0.945 0.000 1.140 125 G CA 0.601 45.198 45.100 -0.839 0.000 0.842 125 G HN 0.922 nan 8.290 nan 0.000 0.631 126 H N -0.983 117.429 119.070 -1.096 0.000 2.950 126 H HA 0.416 4.971 4.556 -0.001 0.000 0.307 126 H C -1.120 174.141 175.328 -0.112 0.000 1.403 126 H CA -0.827 54.979 56.048 -0.402 0.000 1.145 126 H CB 0.688 30.551 29.762 0.168 0.000 1.844 126 H HN 0.327 nan 8.280 nan 0.000 0.515 127 I N -0.704 120.101 120.570 0.391 0.000 3.062 127 I HA 0.886 5.055 4.170 -0.001 0.000 0.316 127 I C 0.047 176.386 176.117 0.370 0.000 1.041 127 I CA -1.056 60.447 61.300 0.338 0.000 1.069 127 I CB 2.030 40.218 38.000 0.313 0.000 1.300 127 I HN 0.736 nan 8.210 nan 0.000 0.518 128 G N 2.881 111.843 108.800 0.271 0.000 2.753 128 G HA2 0.619 4.579 3.960 -0.001 0.000 0.297 128 G HA3 0.619 4.579 3.960 -0.001 0.000 0.297 128 G C -1.292 173.698 174.900 0.150 0.000 1.430 128 G CA -0.451 44.765 45.100 0.193 0.000 1.040 128 G HN 0.395 nan 8.290 nan 0.000 0.530 129 I N 1.669 122.307 120.570 0.113 0.000 2.378 129 I HA 0.544 4.713 4.170 -0.001 0.000 0.291 129 I C 0.619 176.757 176.117 0.036 0.000 0.992 129 I CA -1.200 60.166 61.300 0.110 0.000 1.154 129 I CB 1.270 39.366 38.000 0.159 0.000 1.315 129 I HN 0.601 nan 8.210 nan 0.000 0.448 130 A N 7.057 129.880 122.820 0.004 0.000 2.328 130 A HA 0.677 4.996 4.320 -0.001 0.000 0.284 130 A C -0.023 177.532 177.584 -0.049 0.000 1.160 130 A CA -0.348 51.675 52.037 -0.023 0.000 0.818 130 A CB 0.704 19.691 19.000 -0.023 0.000 1.087 130 A HN 0.665 nan 8.150 nan 0.000 0.504 131 V N 0.312 120.203 119.914 -0.039 0.000 3.074 131 V HA 0.676 4.796 4.120 -0.001 0.000 0.314 131 V C -2.533 173.537 176.094 -0.041 0.000 1.117 131 V CA -1.814 60.459 62.300 -0.045 0.000 1.014 131 V CB 1.455 33.261 31.823 -0.027 0.000 1.057 131 V HN 0.537 nan 8.190 nan 0.000 0.438 132 P HA 0.124 nan 4.420 nan 0.000 0.220 132 P C -0.258 177.034 177.300 -0.014 0.000 1.152 132 P CA 1.290 64.374 63.100 -0.026 0.000 0.812 132 P CB 0.207 31.891 31.700 -0.027 0.000 0.792 133 D N -1.371 119.016 120.400 -0.021 0.000 2.470 133 D HA 0.069 4.709 4.640 -0.001 0.000 0.233 133 D C 0.814 177.097 176.300 -0.029 0.000 1.372 133 D CA -0.380 53.623 54.000 0.006 0.000 0.994 133 D CB 1.499 42.308 40.800 0.015 0.000 1.377 133 D HN -0.347 nan 8.370 nan 0.000 0.586 134 V N 3.834 123.713 119.914 -0.060 0.000 2.427 134 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 134 V C 1.652 177.632 176.094 -0.189 0.000 1.051 134 V CA 1.459 63.660 62.300 -0.165 0.000 1.048 134 V CB -0.694 30.956 31.823 -0.288 0.000 0.666 134 V HN 0.577 nan 8.190 nan 0.000 0.456 135 Y N 1.310 121.586 120.300 -0.040 0.000 2.163 135 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 135 Y C 2.941 178.796 175.900 -0.074 0.000 1.136 135 Y CA 1.714 59.788 58.100 -0.044 0.000 1.147 135 Y CB -0.797 37.639 38.460 -0.039 0.000 0.987 135 Y HN 0.389 nan 8.280 nan 0.000 0.509 136 S N -0.070 115.670 115.700 0.068 0.000 2.383 136 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 136 S C 2.248 176.756 174.600 -0.154 0.000 1.026 136 S CA 0.757 58.939 58.200 -0.029 0.000 0.981 136 S CB -0.884 62.299 63.200 -0.029 0.000 0.818 136 S HN 0.356 nan 8.310 nan 0.000 0.472 137 A N 0.910 123.590 122.820 -0.234 0.000 1.883 137 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 137 A C 2.479 179.545 177.584 -0.864 0.000 1.186 137 A CA 1.644 53.347 52.037 -0.556 0.000 0.624 137 A CB -1.506 17.227 19.000 -0.444 0.000 0.822 137 A HN 0.719 nan 8.150 nan 0.000 0.444 138 C N -1.011 118.090 119.300 -0.332 0.000 2.446 138 C HA 0.044 4.504 4.460 -0.001 0.000 0.279 138 C C 2.615 177.670 174.990 0.108 0.000 1.366 138 C CA 1.009 60.071 59.018 0.073 0.000 1.763 138 C CB -0.975 26.935 27.740 0.282 0.000 1.929 138 C HN 0.746 nan 8.230 nan 0.000 0.509 139 K N 1.327 121.718 120.400 -0.015 0.000 2.057 139 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 139 K C 2.352 178.956 176.600 0.005 0.000 1.049 139 K CA 1.389 57.679 56.287 0.005 0.000 0.931 139 K CB -0.251 32.244 32.500 -0.009 0.000 0.714 139 K HN 0.436 nan 8.250 nan 0.000 0.440 140 R N -0.477 119.967 120.500 -0.093 0.000 2.075 140 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 140 R C 1.993 178.342 176.300 0.082 0.000 1.126 140 R CA 1.473 57.535 56.100 -0.063 0.000 0.963 140 R CB -0.247 29.958 30.300 -0.158 0.000 0.858 140 R HN 0.137 nan 8.270 nan 0.000 0.435 141 F N 1.613 121.624 119.950 0.102 0.000 2.126 141 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 141 F C 2.137 178.058 175.800 0.202 0.000 1.096 141 F CA 1.244 59.307 58.000 0.104 0.000 1.255 141 F CB -0.858 38.172 39.000 0.050 0.000 0.997 141 F HN 0.145 nan 8.300 nan 0.000 0.479 142 E N 0.128 120.596 120.200 0.447 0.000 2.051 142 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 142 E C 2.065 178.775 176.600 0.183 0.000 0.991 142 E CA 1.514 58.103 56.400 0.315 0.000 0.799 142 E CB -0.305 29.485 29.700 0.150 0.000 0.748 142 E HN 0.502 nan 8.360 nan 0.000 0.449 143 E N 0.485 120.766 120.200 0.135 0.000 2.160 143 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 143 E C 1.821 178.477 176.600 0.094 0.000 0.991 143 E CA 0.749 57.202 56.400 0.088 0.000 0.810 143 E CB -0.012 29.724 29.700 0.059 0.000 0.742 143 E HN 0.262 nan 8.360 nan 0.000 0.466 144 L N -0.535 120.764 121.223 0.127 0.000 2.591 144 L HA 0.158 4.497 4.340 -0.001 0.000 0.228 144 L C 1.262 178.198 176.870 0.110 0.000 1.133 144 L CA 0.295 55.201 54.840 0.110 0.000 0.880 144 L CB 0.003 42.134 42.059 0.120 0.000 1.033 144 L HN 0.288 nan 8.230 nan 0.000 0.450 145 G N 0.278 109.156 108.800 0.130 0.000 2.136 145 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.242 145 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.242 145 G C 0.253 175.220 174.900 0.112 0.000 0.989 145 G CA 0.029 45.196 45.100 0.112 0.000 0.682 145 G HN 0.105 nan 8.290 nan 0.000 0.522 146 V N 0.468 120.461 119.914 0.132 0.000 2.655 146 V HA 0.348 4.467 4.120 -0.001 0.000 0.300 146 V C 1.006 177.111 176.094 0.018 0.000 1.044 146 V CA 0.344 62.664 62.300 0.033 0.000 1.095 146 V CB 1.421 33.192 31.823 -0.086 0.000 0.952 146 V HN 0.473 nan 8.190 nan 0.000 0.485 147 K N 4.119 124.480 120.400 -0.065 0.000 2.276 147 K HA 0.376 4.695 4.320 -0.001 0.000 0.283 147 K C -1.096 175.425 176.600 -0.132 0.000 1.044 147 K CA 0.154 56.428 56.287 -0.022 0.000 0.944 147 K CB 0.289 32.754 32.500 -0.058 0.000 1.012 147 K HN 0.340 nan 8.250 nan 0.000 0.472 148 F N 3.242 123.159 119.950 -0.055 0.000 2.458 148 F HA 0.299 4.826 4.527 -0.001 0.000 0.330 148 F C 1.086 176.793 175.800 -0.156 0.000 1.082 148 F CA -0.695 57.256 58.000 -0.081 0.000 0.995 148 F CB 1.705 40.683 39.000 -0.037 0.000 1.170 148 F HN 0.267 nan 8.300 nan 0.000 0.478 149 V N 0.834 120.694 119.914 -0.089 0.000 2.795 149 V HA 0.099 4.218 4.120 -0.001 0.000 0.243 149 V C 0.086 176.097 176.094 -0.138 0.000 1.069 149 V CA 0.759 62.864 62.300 -0.324 0.000 1.089 149 V CB 0.104 31.346 31.823 -0.969 0.000 0.756 149 V HN 0.604 nan 8.190 nan 0.000 0.471 150 K N 1.111 121.546 120.400 0.059 0.000 2.615 150 K HA 0.343 4.663 4.320 -0.001 0.000 0.249 150 K C -0.959 175.769 176.600 0.212 0.000 0.977 150 K CA -0.526 55.832 56.287 0.117 0.000 0.833 150 K CB 1.641 34.240 32.500 0.165 0.000 1.208 150 K HN 0.090 nan 8.250 nan 0.000 0.443 151 K N 3.710 124.142 120.400 0.054 0.000 2.126 151 K HA 0.192 4.511 4.320 -0.001 0.000 0.257 151 K C -1.679 174.903 176.600 -0.031 0.000 1.007 151 K CA -1.978 54.257 56.287 -0.087 0.000 0.928 151 K CB 0.822 33.131 32.500 -0.318 0.000 1.013 151 K HN 0.329 nan 8.250 nan 0.000 0.473 152 P HA -0.150 nan 4.420 nan 0.000 0.219 152 P C -0.066 177.221 177.300 -0.023 0.000 1.150 152 P CA 1.374 64.380 63.100 -0.158 0.000 0.814 152 P CB 0.258 31.654 31.700 -0.506 0.000 0.787 153 D N -0.498 119.937 120.400 0.058 0.000 2.340 153 D HA 0.026 4.665 4.640 -0.001 0.000 0.220 153 D C 0.169 176.495 176.300 0.043 0.000 1.039 153 D CA 0.630 54.695 54.000 0.108 0.000 0.866 153 D CB 0.195 41.057 40.800 0.104 0.000 0.913 153 D HN 0.218 nan 8.370 nan 0.000 0.523 154 D N -0.129 120.280 120.400 0.015 0.000 2.217 154 D HA 0.470 5.110 4.640 -0.001 0.000 0.248 154 D C 1.042 177.357 176.300 0.025 0.000 1.008 154 D CA 0.105 54.111 54.000 0.010 0.000 0.914 154 D CB 1.972 42.767 40.800 -0.010 0.000 1.182 154 D HN 0.097 nan 8.370 nan 0.000 0.451 155 G N 0.958 109.772 108.800 0.024 0.000 2.796 155 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.571 155 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.571 155 G C 0.670 175.592 174.900 0.036 0.000 1.370 155 G CA 0.167 45.286 45.100 0.031 0.000 0.856 155 G HN 0.542 nan 8.290 nan 0.000 0.538 156 K N -0.598 119.825 120.400 0.038 0.000 2.062 156 K HA 0.142 4.462 4.320 -0.001 0.000 0.205 156 K C 1.519 178.144 176.600 0.043 0.000 1.051 156 K CA 1.118 57.427 56.287 0.037 0.000 0.941 156 K CB -0.132 32.389 32.500 0.036 0.000 0.719 156 K HN 0.509 nan 8.250 nan 0.000 0.440 157 M N 3.184 122.814 119.600 0.050 0.000 2.201 157 M HA 0.118 4.597 4.480 -0.001 0.000 0.345 157 M C -0.626 175.702 176.300 0.047 0.000 1.352 157 M CA -0.222 55.109 55.300 0.051 0.000 1.218 157 M CB 1.165 33.803 32.600 0.062 0.000 1.512 157 M HN -0.106 nan 8.290 nan 0.000 0.447 158 K N 1.329 121.761 120.400 0.054 0.000 2.126 158 K HA 0.475 4.795 4.320 -0.001 0.000 0.257 158 K C 1.058 177.686 176.600 0.047 0.000 1.007 158 K CA 0.065 56.395 56.287 0.071 0.000 0.928 158 K CB 0.873 33.444 32.500 0.118 0.000 1.013 158 K HN 0.914 nan 8.250 nan 0.000 0.473 159 G N 0.086 108.876 108.800 -0.018 0.000 2.143 159 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.249 159 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.249 159 G C -0.443 174.318 174.900 -0.231 0.000 0.981 159 G CA 0.442 45.421 45.100 -0.202 0.000 0.665 159 G HN 0.445 nan 8.290 nan 0.000 0.528 160 L N -0.123 120.997 121.223 -0.171 0.000 2.408 160 L HA 0.943 5.283 4.340 -0.001 0.000 0.268 160 L C -0.153 176.622 176.870 -0.158 0.000 0.986 160 L CA 0.078 54.818 54.840 -0.167 0.000 0.820 160 L CB 1.945 43.941 42.059 -0.106 0.000 1.303 160 L HN 0.953 nan 8.230 nan 0.000 0.411 161 A N 3.249 125.935 122.820 -0.222 0.000 2.485 161 A HA 0.889 5.208 4.320 -0.001 0.000 0.292 161 A C -1.771 175.596 177.584 -0.362 0.000 1.147 161 A CA -0.431 51.541 52.037 -0.107 0.000 0.750 161 A CB 1.212 20.254 19.000 0.071 0.000 1.331 161 A HN 0.541 nan 8.150 nan 0.000 0.419 162 F N 0.473 120.393 119.950 -0.050 0.000 2.562 162 F HA 0.552 5.078 4.527 -0.001 0.000 0.319 162 F C 0.203 175.853 175.800 -0.250 0.000 1.154 162 F CA -0.395 57.496 58.000 -0.182 0.000 0.931 162 F CB 1.885 40.672 39.000 -0.356 0.000 1.198 162 F HN 0.667 nan 8.300 nan 0.000 0.444 163 I N -0.406 120.065 120.570 -0.165 0.000 3.217 163 I HA 0.714 4.884 4.170 -0.001 0.000 0.308 163 I C -1.144 174.843 176.117 -0.217 0.000 1.091 163 I CA -1.000 60.068 61.300 -0.387 0.000 1.013 163 I CB 1.975 39.598 38.000 -0.629 0.000 1.250 163 I HN 0.457 nan 8.210 nan 0.000 0.496 164 Q N 1.170 120.823 119.800 -0.246 0.000 2.394 164 Q HA 0.291 4.631 4.340 -0.001 0.000 0.273 164 Q C -1.495 174.270 176.000 -0.390 0.000 1.089 164 Q CA -0.902 54.798 55.803 -0.171 0.000 0.812 164 Q CB 2.488 31.141 28.738 -0.141 0.000 1.353 164 Q HN 0.766 nan 8.270 nan 0.000 0.438 165 D N 0.980 121.105 120.400 -0.458 0.000 2.478 165 D HA 0.174 4.814 4.640 -0.001 0.000 0.269 165 D C -1.921 173.979 176.300 -0.666 0.000 1.232 165 D CA -1.756 51.574 54.000 -1.116 0.000 1.059 165 D CB 0.149 40.521 40.800 -0.713 0.000 1.104 165 D HN 0.134 nan 8.370 nan 0.000 0.566 166 P HA -0.047 nan 4.420 nan 0.000 0.220 166 P C 0.391 177.593 177.300 -0.163 0.000 1.148 166 P CA 1.099 64.026 63.100 -0.288 0.000 0.803 166 P CB 0.152 31.741 31.700 -0.186 0.000 0.782 167 D N -2.060 118.260 120.400 -0.132 0.000 2.339 167 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 167 D C 1.375 177.504 176.300 -0.285 0.000 1.050 167 D CA 0.860 54.761 54.000 -0.164 0.000 0.856 167 D CB 0.171 40.871 40.800 -0.166 0.000 0.922 167 D HN 0.154 nan 8.370 nan 0.000 0.518 168 G N 0.959 109.638 108.800 -0.202 0.000 2.175 168 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 168 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 168 G C -0.009 174.904 174.900 0.023 0.000 0.982 168 G CA -0.376 44.661 45.100 -0.105 0.000 0.641 168 G HN 0.232 nan 8.290 nan 0.000 0.527 169 Y N -0.187 120.202 120.300 0.147 0.000 2.511 169 Y HA 0.465 5.014 4.550 -0.001 0.000 0.332 169 Y C 0.835 176.969 175.900 0.390 0.000 1.177 169 Y CA -0.702 57.566 58.100 0.281 0.000 1.422 169 Y CB 0.334 38.961 38.460 0.277 0.000 1.271 169 Y HN 0.191 nan 8.280 nan 0.000 0.550 170 W N 4.370 125.846 121.300 0.294 0.000 2.218 170 W HA 0.482 5.142 4.660 -0.001 0.000 0.326 170 W C -0.549 176.148 176.519 0.296 0.000 1.276 170 W CA -1.117 56.360 57.345 0.220 0.000 1.210 170 W CB 0.156 29.706 29.460 0.151 0.000 1.143 170 W HN 0.235 nan 8.180 nan 0.000 0.563 171 I N 2.347 123.171 120.570 0.423 0.000 2.468 171 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 171 I C 0.065 176.243 176.117 0.101 0.000 1.038 171 I CA -0.990 60.486 61.300 0.293 0.000 1.083 171 I CB 1.589 39.718 38.000 0.216 0.000 1.223 171 I HN 0.324 nan 8.210 nan 0.000 0.443 172 E N 6.375 126.563 120.200 -0.020 0.000 2.373 172 E HA 0.301 4.651 4.350 -0.001 0.000 0.267 172 E C -0.981 175.462 176.600 -0.262 0.000 1.032 172 E CA -0.346 55.728 56.400 -0.543 0.000 0.889 172 E CB 0.982 30.342 29.700 -0.566 0.000 0.984 172 E HN 0.355 nan 8.360 nan 0.000 0.425 173 I N 6.643 127.024 120.570 -0.314 0.000 2.448 173 I HA 0.242 4.412 4.170 -0.001 0.000 0.281 173 I C -0.456 175.568 176.117 -0.155 0.000 1.027 173 I CA -0.472 60.760 61.300 -0.113 0.000 1.111 173 I CB 0.422 38.436 38.000 0.023 0.000 1.236 173 I HN 0.452 nan 8.210 nan 0.000 0.452 174 L N 3.890 125.049 121.223 -0.106 0.000 2.371 174 L HA 0.762 5.101 4.340 -0.001 0.000 0.262 174 L C -0.506 176.329 176.870 -0.059 0.000 1.006 174 L CA -0.708 54.073 54.840 -0.099 0.000 0.818 174 L CB 2.289 44.296 42.059 -0.086 0.000 1.354 174 L HN 0.291 nan 8.230 nan 0.000 0.415 175 N N 1.816 120.485 118.700 -0.052 0.000 2.511 175 N HA 0.455 5.194 4.740 -0.001 0.000 0.249 175 N C -2.048 173.453 175.510 -0.015 0.000 0.971 175 N CA -2.458 50.575 53.050 -0.028 0.000 0.938 175 N CB 1.585 40.061 38.487 -0.017 0.000 1.131 175 N HN 0.428 nan 8.380 nan 0.000 0.505 176 P HA -0.063 nan 4.420 nan 0.000 0.219 176 P C 0.480 177.781 177.300 0.003 0.000 1.146 176 P CA 1.009 64.108 63.100 -0.001 0.000 0.808 176 P CB 0.407 32.107 31.700 -0.000 0.000 0.779 177 N N -0.505 118.196 118.700 0.003 0.000 2.515 177 N HA -0.030 4.710 4.740 -0.001 0.000 0.185 177 N C 1.062 176.579 175.510 0.012 0.000 1.109 177 N CA 0.740 53.794 53.050 0.007 0.000 0.903 177 N CB 0.013 38.503 38.487 0.005 0.000 0.969 177 N HN 0.332 nan 8.380 nan 0.000 0.450 178 K N -0.656 119.753 120.400 0.014 0.000 2.438 178 K HA 0.290 4.609 4.320 -0.001 0.000 0.206 178 K C 1.148 177.760 176.600 0.020 0.000 1.081 178 K CA -0.236 56.064 56.287 0.022 0.000 1.053 178 K CB 0.557 33.080 32.500 0.037 0.000 0.908 178 K HN -0.049 nan 8.250 nan 0.000 0.556 179 M N 0.598 120.206 119.600 0.014 0.000 2.229 179 M HA -0.030 4.449 4.480 -0.001 0.000 0.264 179 M C 2.235 178.547 176.300 0.020 0.000 1.063 179 M CA 1.244 56.553 55.300 0.015 0.000 1.114 179 M CB -0.691 31.916 32.600 0.012 0.000 1.387 179 M HN 0.151 nan 8.290 nan 0.000 0.420 180 A N 0.189 123.020 122.820 0.019 0.000 1.969 180 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 180 A C 2.169 179.765 177.584 0.020 0.000 1.169 180 A CA 2.032 54.080 52.037 0.019 0.000 0.635 180 A CB -0.919 18.090 19.000 0.016 0.000 0.810 180 A HN 0.560 nan 8.150 nan 0.000 0.445 181 T N -1.088 113.479 114.554 0.022 0.000 3.014 181 T HA 0.201 4.550 4.350 -0.001 0.000 0.263 181 T C 0.615 175.332 174.700 0.027 0.000 1.078 181 T CA -0.036 62.078 62.100 0.023 0.000 1.135 181 T CB -0.327 68.556 68.868 0.024 0.000 0.895 181 T HN 0.109 nan 8.240 nan 0.000 0.480 182 L N 1.982 123.223 121.223 0.030 0.000 2.492 182 L HA 0.460 4.800 4.340 -0.001 0.000 0.280 182 L C 0.015 176.903 176.870 0.031 0.000 1.240 182 L CA 0.591 55.451 54.840 0.033 0.000 0.831 182 L CB 0.204 42.282 42.059 0.031 0.000 1.100 182 L HN 0.540 nan 8.230 nan 0.000 0.505 183 M N 0.000 119.621 119.600 0.035 0.000 2.572 183 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 183 M CA 0.000 55.321 55.300 0.035 0.000 0.988 183 M CB 0.000 32.617 32.600 0.029 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411