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 1d4o_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTHTEINLDN AIDMIREANS IIITPGYGLC AAKAQYPIAD LVKMLSEQGK DATA SEQUENCE KVRFGIHPVA GRMPGQLNVL LAEAGVPYDI VLEMDEINHD FPDTDLVLVI DATA SEQUENCE GANDTVNSAA QEDPNSIIAG MPVLEVWKSK QVIVMKRSLG VGYAAVDNPI DATA SEQUENCE FYKPNTAMLL GDAKKTCDAL QAKVRES 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.863 174.900 -0.061 0.000 0.946 5 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 6 T N 0.847 115.429 114.554 0.046 0.000 2.977 6 T HA -0.004 4.345 4.350 -0.000 0.000 0.271 6 T C 0.993 175.879 174.700 0.310 0.000 1.105 6 T CA 1.755 63.940 62.100 0.142 0.000 1.116 6 T CB -0.487 68.438 68.868 0.096 0.000 0.878 6 T HN 0.734 nan 8.240 nan 0.000 0.509 7 H N -0.497 118.711 119.070 0.230 0.000 2.754 7 H HA 0.553 5.110 4.556 0.001 0.000 0.352 7 H C -1.071 174.304 175.328 0.078 0.000 1.213 7 H CA -0.820 55.329 56.048 0.169 0.000 1.244 7 H CB 0.849 30.678 29.762 0.112 0.000 1.843 7 H HN -0.218 nan 8.280 nan 0.000 0.587 8 T N 1.682 116.277 114.554 0.069 0.000 2.771 8 T HA 0.255 4.605 4.350 -0.000 0.000 0.281 8 T C -0.178 174.575 174.700 0.088 0.000 0.982 8 T CA -0.666 61.440 62.100 0.010 0.000 0.978 8 T CB 0.952 69.840 68.868 0.032 0.000 0.930 8 T HN 0.457 nan 8.240 nan 0.000 0.447 9 E N 2.698 122.927 120.200 0.048 0.000 2.191 9 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 9 E C -0.049 176.567 176.600 0.027 0.000 0.972 9 E CA -0.663 55.779 56.400 0.070 0.000 0.804 9 E CB 1.433 31.180 29.700 0.078 0.000 1.110 9 E HN 0.618 nan 8.360 nan 0.000 0.394 10 I N -0.437 120.146 120.570 0.021 0.000 3.023 10 I HA 0.487 4.657 4.170 -0.000 0.000 0.312 10 I C -0.145 175.975 176.117 0.006 0.000 1.056 10 I CA -1.058 60.249 61.300 0.010 0.000 1.033 10 I CB 1.722 39.727 38.000 0.009 0.000 1.233 10 I HN 0.444 nan 8.210 nan 0.000 0.462 11 N N 1.704 120.406 118.700 0.003 0.000 2.563 11 N HA 0.248 4.988 4.740 -0.000 0.000 0.288 11 N C 0.206 175.716 175.510 -0.000 0.000 1.246 11 N CA -0.804 52.247 53.050 0.001 0.000 0.946 11 N CB 1.439 39.927 38.487 0.002 0.000 1.213 11 N HN 0.486 nan 8.380 nan 0.000 0.578 12 L N 0.757 121.979 121.223 -0.001 0.000 2.083 12 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 12 L C 1.831 178.701 176.870 -0.001 0.000 1.083 12 L CA 1.557 56.396 54.840 -0.002 0.000 0.752 12 L CB -1.312 40.746 42.059 -0.001 0.000 0.899 12 L HN 0.645 nan 8.230 nan 0.000 0.433 13 D N -0.891 119.509 120.400 -0.000 0.000 2.178 13 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 13 D C 1.717 178.017 176.300 0.001 0.000 0.974 13 D CA 1.061 55.061 54.000 0.000 0.000 0.841 13 D CB 0.006 40.806 40.800 0.001 0.000 0.953 13 D HN 0.507 nan 8.370 nan 0.000 0.478 14 N N 1.090 119.791 118.700 0.001 0.000 2.120 14 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 14 N C 1.938 177.450 175.510 0.002 0.000 1.024 14 N CA 1.123 54.175 53.050 0.003 0.000 0.852 14 N CB -0.006 38.483 38.487 0.004 0.000 1.003 14 N HN 0.061 nan 8.380 nan 0.000 0.424 15 A N 1.329 124.149 122.820 0.000 0.000 1.898 15 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 15 A C 2.060 179.643 177.584 -0.002 0.000 1.181 15 A CA 0.937 52.974 52.037 -0.001 0.000 0.620 15 A CB -0.418 18.580 19.000 -0.004 0.000 0.819 15 A HN 0.134 nan 8.150 nan 0.000 0.442 16 I N 0.598 121.166 120.570 -0.002 0.000 2.226 16 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 16 I C 1.663 177.779 176.117 -0.002 0.000 1.100 16 I CA 1.574 62.873 61.300 -0.003 0.000 1.374 16 I CB -1.375 36.624 38.000 -0.002 0.000 1.057 16 I HN 0.296 nan 8.210 nan 0.000 0.413 17 D N 0.382 120.782 120.400 -0.000 0.000 2.144 17 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 17 D C 2.374 178.674 176.300 0.001 0.000 0.978 17 D CA 1.037 55.037 54.000 0.000 0.000 0.833 17 D CB -0.094 40.706 40.800 0.002 0.000 0.961 17 D HN 0.301 nan 8.370 nan 0.000 0.470 18 M N -0.025 119.576 119.600 0.001 0.000 2.117 18 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 18 M C 2.261 178.560 176.300 -0.002 0.000 1.065 18 M CA 1.057 56.359 55.300 0.002 0.000 1.114 18 M CB -0.154 32.449 32.600 0.004 0.000 1.361 18 M HN -0.024 nan 8.290 nan 0.000 0.408 19 I N -0.491 120.076 120.570 -0.005 0.000 2.286 19 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 19 I C 2.644 178.755 176.117 -0.009 0.000 1.115 19 I CA 1.266 62.561 61.300 -0.010 0.000 1.392 19 I CB -0.420 37.572 38.000 -0.013 0.000 1.065 19 I HN 0.264 nan 8.210 nan 0.000 0.418 20 R N 0.579 121.076 120.500 -0.006 0.000 2.092 20 R HA -0.131 4.208 4.340 -0.000 0.000 0.231 20 R C 1.956 178.254 176.300 -0.004 0.000 1.119 20 R CA 1.184 57.282 56.100 -0.005 0.000 0.970 20 R CB -0.152 30.146 30.300 -0.003 0.000 0.864 20 R HN 0.465 nan 8.270 nan 0.000 0.440 21 E N 0.057 120.255 120.200 -0.002 0.000 2.358 21 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 21 E C -0.002 176.596 176.600 -0.002 0.000 1.010 21 E CA 0.002 56.401 56.400 -0.001 0.000 0.856 21 E CB 0.329 30.030 29.700 0.001 0.000 0.795 21 E HN 0.192 nan 8.360 nan 0.000 0.504 22 A N 1.062 123.880 122.820 -0.004 0.000 2.366 22 A HA 0.175 4.495 4.320 -0.000 0.000 0.272 22 A C 0.311 177.888 177.584 -0.011 0.000 1.135 22 A CA -0.306 51.727 52.037 -0.007 0.000 0.804 22 A CB 0.252 19.246 19.000 -0.009 0.000 1.064 22 A HN 0.154 nan 8.150 nan 0.000 0.499 23 N N 0.431 119.124 118.700 -0.011 0.000 2.290 23 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 23 N C 0.200 175.697 175.510 -0.022 0.000 1.016 23 N CA 0.990 54.031 53.050 -0.015 0.000 0.871 23 N CB 0.118 38.598 38.487 -0.013 0.000 0.987 23 N HN 0.685 nan 8.380 nan 0.000 0.431 24 S N 0.523 116.208 115.700 -0.024 0.000 2.502 24 S HA 0.622 5.092 4.470 -0.000 0.000 0.304 24 S C -0.674 173.903 174.600 -0.037 0.000 1.097 24 S CA -0.842 57.337 58.200 -0.036 0.000 1.045 24 S CB 1.580 64.757 63.200 -0.039 0.000 1.019 24 S HN 0.040 nan 8.310 nan 0.000 0.481 25 I N 2.932 123.468 120.570 -0.056 0.000 2.533 25 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 25 I C -0.964 175.095 176.117 -0.096 0.000 1.056 25 I CA -0.861 60.401 61.300 -0.064 0.000 1.057 25 I CB 1.939 39.894 38.000 -0.075 0.000 1.240 25 I HN 0.587 nan 8.210 nan 0.000 0.423 26 I N 6.366 126.897 120.570 -0.066 0.000 2.433 26 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 26 I C -0.530 175.541 176.117 -0.076 0.000 1.001 26 I CA -0.588 60.660 61.300 -0.086 0.000 1.119 26 I CB 2.213 40.184 38.000 -0.049 0.000 1.289 26 I HN 0.354 nan 8.210 nan 0.000 0.438 27 I N 5.045 125.482 120.570 -0.222 0.000 2.336 27 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 27 I C 0.090 176.207 176.117 -0.001 0.000 0.991 27 I CA -0.376 60.803 61.300 -0.203 0.000 1.227 27 I CB 1.677 39.342 38.000 -0.558 0.000 1.366 27 I HN 0.546 nan 8.210 nan 0.000 0.466 28 T N 4.453 119.064 114.554 0.095 0.000 2.853 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.317 28 T C -2.530 172.259 174.700 0.149 0.000 1.059 28 T CA -2.075 60.124 62.100 0.164 0.000 0.954 28 T CB 1.011 69.981 68.868 0.171 0.000 0.994 28 T HN 0.277 nan 8.240 nan 0.000 0.479 29 P HA 0.612 nan 4.420 nan 0.000 0.286 29 P C 0.013 177.383 177.300 0.117 0.000 1.261 29 P CA -0.105 63.085 63.100 0.151 0.000 0.821 29 P CB 1.935 33.750 31.700 0.192 0.000 1.013 30 G N 0.314 109.167 108.800 0.089 0.000 3.086 30 G HA2 0.184 4.144 3.960 -0.000 0.000 0.282 30 G HA3 0.184 4.144 3.960 -0.000 0.000 0.282 30 G C -0.169 174.789 174.900 0.096 0.000 1.343 30 G CA -0.611 44.548 45.100 0.099 0.000 0.895 30 G HN 0.427 nan 8.290 nan 0.000 0.557 31 Y N 0.509 120.821 120.300 0.020 0.000 2.193 31 Y HA -0.149 4.401 4.550 -0.001 0.000 0.285 31 Y C 2.569 178.482 175.900 0.022 0.000 1.166 31 Y CA 2.612 60.723 58.100 0.017 0.000 1.181 31 Y CB -0.097 38.377 38.460 0.023 0.000 0.976 31 Y HN 0.492 nan 8.280 nan 0.000 0.520 32 G N 0.404 109.142 108.800 -0.103 0.000 2.450 32 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 32 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 32 G C 1.633 176.419 174.900 -0.189 0.000 1.130 32 G CA 0.966 45.963 45.100 -0.171 0.000 0.760 32 G HN 0.537 nan 8.290 nan 0.000 0.557 33 L N 0.776 121.923 121.223 -0.127 0.000 1.994 33 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 33 L C 3.066 179.844 176.870 -0.153 0.000 1.071 33 L CA 2.274 57.055 54.840 -0.098 0.000 0.745 33 L CB -0.348 41.688 42.059 -0.037 0.000 0.892 33 L HN 0.441 nan 8.230 nan 0.000 0.431 34 C N -1.505 117.671 119.300 -0.207 0.000 2.495 34 C HA 0.283 4.743 4.460 -0.000 0.000 0.275 34 C C 2.886 177.719 174.990 -0.263 0.000 1.392 34 C CA -0.214 58.685 59.018 -0.198 0.000 1.766 34 C CB -1.480 26.178 27.740 -0.136 0.000 1.933 34 C HN 0.558 nan 8.230 nan 0.000 0.519 35 A N 1.538 124.056 122.820 -0.504 0.000 1.948 35 A HA 0.156 4.476 4.320 -0.000 0.000 0.220 35 A C 2.388 179.868 177.584 -0.173 0.000 1.177 35 A CA 2.248 54.035 52.037 -0.417 0.000 0.636 35 A CB -0.949 17.727 19.000 -0.540 0.000 0.815 35 A HN 0.999 nan 8.150 nan 0.000 0.449 36 A N -1.901 120.832 122.820 -0.144 0.000 2.275 36 A HA 0.341 4.661 4.320 -0.000 0.000 0.212 36 A C 0.972 178.545 177.584 -0.018 0.000 1.201 36 A CA 0.644 52.643 52.037 -0.063 0.000 0.843 36 A CB -0.301 18.666 19.000 -0.056 0.000 0.873 36 A HN 0.453 nan 8.150 nan 0.000 0.492 37 K N -1.820 118.565 120.400 -0.025 0.000 3.071 37 K HA -0.243 4.077 4.320 -0.000 0.000 0.265 37 K C 0.821 177.446 176.600 0.042 0.000 1.060 37 K CA 0.347 56.660 56.287 0.042 0.000 0.767 37 K CB -1.785 30.818 32.500 0.172 0.000 1.241 37 K HN 0.654 nan 8.250 nan 0.000 0.486 38 A N 0.965 123.764 122.820 -0.035 0.000 2.235 38 A HA -0.136 4.184 4.320 -0.000 0.000 0.208 38 A C 2.167 179.706 177.584 -0.076 0.000 1.172 38 A CA 0.886 52.911 52.037 -0.020 0.000 0.786 38 A CB -0.123 18.865 19.000 -0.020 0.000 0.804 38 A HN 0.539 nan 8.150 nan 0.000 0.479 39 Q N -0.565 119.092 119.800 -0.239 0.000 2.170 39 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 39 Q C 1.404 177.212 176.000 -0.319 0.000 0.976 39 Q CA 1.816 57.417 55.803 -0.336 0.000 0.858 39 Q CB -0.763 27.668 28.738 -0.511 0.000 0.907 39 Q HN 0.750 nan 8.270 nan 0.000 0.433 40 Y N 2.243 122.538 120.300 -0.008 0.000 2.130 40 Y HA -0.046 4.504 4.550 -0.000 0.000 0.287 40 Y C -0.101 175.801 175.900 0.004 0.000 1.124 40 Y CA 1.177 59.272 58.100 -0.007 0.000 1.118 40 Y CB -1.691 36.762 38.460 -0.011 0.000 0.994 40 Y HN 0.206 nan 8.280 nan 0.000 0.497 41 P HA -0.148 nan 4.420 nan 0.000 0.218 41 P C 1.376 178.713 177.300 0.062 0.000 1.149 41 P CA 1.633 64.784 63.100 0.085 0.000 0.817 41 P CB -0.073 31.666 31.700 0.065 0.000 0.785 42 I N 0.017 120.619 120.570 0.053 0.000 2.315 42 I HA -0.201 3.968 4.170 -0.000 0.000 0.248 42 I C 2.540 178.718 176.117 0.102 0.000 1.117 42 I CA 1.313 62.657 61.300 0.075 0.000 1.404 42 I CB -0.733 37.327 38.000 0.099 0.000 1.071 42 I HN -0.090 nan 8.210 nan 0.000 0.419 43 A N 0.298 123.160 122.820 0.072 0.000 1.972 43 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 43 A C 1.978 179.601 177.584 0.064 0.000 1.169 43 A CA 2.284 54.362 52.037 0.068 0.000 0.635 43 A CB -0.588 18.419 19.000 0.011 0.000 0.810 43 A HN 0.449 nan 8.150 nan 0.000 0.446 44 D N -0.782 119.654 120.400 0.059 0.000 2.149 44 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 44 D C 1.763 178.085 176.300 0.038 0.000 0.972 44 D CA 0.971 54.998 54.000 0.046 0.000 0.835 44 D CB -0.192 40.635 40.800 0.044 0.000 0.966 44 D HN 0.228 nan 8.370 nan 0.000 0.476 45 L N 0.056 121.302 121.223 0.038 0.000 2.013 45 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 45 L C 2.241 179.122 176.870 0.019 0.000 1.073 45 L CA 1.507 56.361 54.840 0.023 0.000 0.753 45 L CB -0.566 41.503 42.059 0.017 0.000 0.890 45 L HN 0.010 nan 8.230 nan 0.000 0.432 46 V N 0.010 119.947 119.914 0.038 0.000 2.407 46 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 46 V C 2.624 178.738 176.094 0.033 0.000 1.055 46 V CA 2.096 64.416 62.300 0.034 0.000 1.049 46 V CB -0.782 31.103 31.823 0.104 0.000 0.662 46 V HN 0.599 nan 8.190 nan 0.000 0.455 47 K N -0.047 120.377 120.400 0.039 0.000 2.026 47 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 47 K C 2.203 178.814 176.600 0.017 0.000 1.048 47 K CA 1.886 58.190 56.287 0.028 0.000 0.929 47 K CB -0.230 32.286 32.500 0.027 0.000 0.713 47 K HN 0.352 nan 8.250 nan 0.000 0.439 48 M N 0.846 120.455 119.600 0.015 0.000 2.117 48 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 48 M C 2.231 178.533 176.300 0.003 0.000 1.065 48 M CA 1.549 56.855 55.300 0.009 0.000 1.114 48 M CB -0.279 32.327 32.600 0.008 0.000 1.361 48 M HN 0.184 nan 8.290 nan 0.000 0.408 49 L N -0.872 120.351 121.223 -0.000 0.000 2.141 49 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 49 L C 2.544 179.410 176.870 -0.007 0.000 1.094 49 L CA 0.831 55.666 54.840 -0.008 0.000 0.763 49 L CB -0.584 41.463 42.059 -0.020 0.000 0.908 49 L HN 0.249 nan 8.230 nan 0.000 0.437 50 S N -0.352 115.347 115.700 -0.002 0.000 2.382 50 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 50 S C 1.808 176.408 174.600 0.001 0.000 1.027 50 S CA 1.172 59.372 58.200 0.000 0.000 0.991 50 S CB -0.163 63.043 63.200 0.009 0.000 0.823 50 S HN 0.438 nan 8.310 nan 0.000 0.469 51 E N 0.903 121.105 120.200 0.004 0.000 2.268 51 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 51 E C 1.611 178.212 176.600 0.001 0.000 0.995 51 E CA 0.610 57.012 56.400 0.003 0.000 0.836 51 E CB -0.038 29.665 29.700 0.005 0.000 0.763 51 E HN 0.556 nan 8.360 nan 0.000 0.491 52 Q N -0.767 119.032 119.800 -0.001 0.000 2.373 52 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 52 Q C 0.873 176.870 176.000 -0.004 0.000 0.942 52 Q CA 0.382 56.183 55.803 -0.003 0.000 0.953 52 Q CB 0.713 29.449 28.738 -0.004 0.000 1.022 52 Q HN 0.381 nan 8.270 nan 0.000 0.502 53 G N 1.252 110.050 108.800 -0.004 0.000 2.179 53 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 53 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 53 G C -0.016 174.878 174.900 -0.009 0.000 0.977 53 G CA -0.006 45.091 45.100 -0.005 0.000 0.641 53 G HN 0.254 nan 8.290 nan 0.000 0.533 54 K N 0.329 120.722 120.400 -0.012 0.000 2.258 54 K HA 0.358 4.678 4.320 -0.000 0.000 0.264 54 K C 0.565 177.153 176.600 -0.021 0.000 1.007 54 K CA -0.272 56.004 56.287 -0.018 0.000 0.941 54 K CB 0.760 33.247 32.500 -0.022 0.000 0.966 54 K HN 0.166 nan 8.250 nan 0.000 0.480 55 K N 2.696 123.080 120.400 -0.027 0.000 2.273 55 K HA 0.151 4.471 4.320 -0.000 0.000 0.287 55 K C -1.289 175.282 176.600 -0.048 0.000 1.089 55 K CA -0.329 55.939 56.287 -0.032 0.000 0.909 55 K CB 0.399 32.878 32.500 -0.035 0.000 1.123 55 K HN 0.244 nan 8.250 nan 0.000 0.473 56 V N 5.842 125.728 119.914 -0.048 0.000 2.444 56 V HA 0.492 4.612 4.120 -0.000 0.000 0.294 56 V C -0.357 175.689 176.094 -0.079 0.000 1.022 56 V CA -0.837 61.412 62.300 -0.085 0.000 0.850 56 V CB 1.452 33.223 31.823 -0.086 0.000 0.992 56 V HN 0.802 nan 8.190 nan 0.000 0.426 57 R N 3.157 123.578 120.500 -0.133 0.000 2.808 57 R HA 0.689 5.029 4.340 -0.000 0.000 0.272 57 R C -1.714 174.482 176.300 -0.174 0.000 0.995 57 R CA -0.744 55.321 56.100 -0.058 0.000 0.917 57 R CB 2.366 32.651 30.300 -0.027 0.000 1.217 57 R HN 0.481 nan 8.270 nan 0.000 0.471 58 F N -0.123 119.816 119.950 -0.019 0.000 2.421 58 F HA 0.521 5.048 4.527 0.000 0.000 0.337 58 F C 0.954 176.755 175.800 0.002 0.000 1.105 58 F CA -0.527 57.473 58.000 -0.000 0.000 1.049 58 F CB 2.038 41.037 39.000 -0.002 0.000 1.139 58 F HN 0.567 nan 8.300 nan 0.000 0.479 59 G N 4.282 113.200 108.800 0.197 0.000 2.533 59 G HA2 0.646 4.606 3.960 -0.000 0.000 0.310 59 G HA3 0.646 4.606 3.960 -0.000 0.000 0.310 59 G C -1.036 173.984 174.900 0.199 0.000 1.266 59 G CA -0.461 44.733 45.100 0.157 0.000 0.967 59 G HN 0.558 nan 8.290 nan 0.000 0.493 60 I N 2.695 123.358 120.570 0.155 0.000 2.406 60 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 60 I C 0.067 176.267 176.117 0.138 0.000 0.999 60 I CA -1.052 60.340 61.300 0.153 0.000 1.124 60 I CB 1.800 39.867 38.000 0.112 0.000 1.289 60 I HN 0.432 nan 8.210 nan 0.000 0.441 61 H N 8.556 127.673 119.070 0.079 0.000 2.815 61 H HA 0.116 4.672 4.556 -0.000 0.000 0.350 61 H C -1.588 173.762 175.328 0.038 0.000 1.080 61 H CA -1.039 55.044 56.048 0.059 0.000 1.433 61 H CB 1.791 31.588 29.762 0.058 0.000 1.432 61 H HN 0.386 nan 8.280 nan 0.000 0.592 62 P HA -0.149 nan 4.420 nan 0.000 0.219 62 P C 1.077 178.477 177.300 0.167 0.000 1.146 62 P CA 1.207 64.347 63.100 0.066 0.000 0.808 62 P CB 0.151 31.836 31.700 -0.025 0.000 0.779 63 V N -4.386 115.753 119.914 0.376 0.000 3.271 63 V HA 0.601 4.720 4.120 -0.000 0.000 0.327 63 V C 0.792 176.907 176.094 0.035 0.000 1.389 63 V CA -0.691 61.694 62.300 0.140 0.000 1.156 63 V CB -0.969 30.894 31.823 0.066 0.000 1.103 63 V HN -0.001 nan 8.190 nan 0.000 0.453 64 A N 0.833 123.711 122.820 0.096 0.000 2.520 64 A HA 0.608 4.928 4.320 -0.000 0.000 0.235 64 A C 1.270 178.883 177.584 0.049 0.000 1.065 64 A CA 1.073 53.144 52.037 0.057 0.000 0.764 64 A CB -0.706 18.360 19.000 0.110 0.000 1.002 64 A HN 2.264 nan 8.150 nan 0.000 0.502 65 G N 1.167 110.014 108.800 0.079 0.000 2.584 65 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.229 65 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.229 65 G C 0.294 175.191 174.900 -0.004 0.000 1.320 65 G CA 0.161 45.347 45.100 0.143 0.000 0.891 65 G HN 0.920 nan 8.290 nan 0.000 0.573 66 R N -0.752 119.743 120.500 -0.008 0.000 2.531 66 R HA 0.354 4.694 4.340 -0.000 0.000 0.316 66 R C 0.487 176.745 176.300 -0.069 0.000 0.955 66 R CA 0.346 56.361 56.100 -0.143 0.000 1.120 66 R CB 0.491 30.626 30.300 -0.275 0.000 1.361 66 R HN 0.543 nan 8.270 nan 0.000 0.534 67 M N 0.996 120.587 119.600 -0.015 0.000 2.550 67 M HA 0.424 4.904 4.480 -0.000 0.000 0.292 67 M C -2.636 173.664 176.300 0.000 0.000 1.221 67 M CA -2.467 52.830 55.300 -0.006 0.000 0.873 67 M CB 2.161 34.770 32.600 0.015 0.000 1.727 67 M HN -0.323 nan 8.290 nan 0.000 0.459 68 P HA 0.246 nan 4.420 nan 0.000 0.266 68 P C 0.877 178.185 177.300 0.014 0.000 1.215 68 P CA 0.786 63.889 63.100 0.005 0.000 0.763 68 P CB 0.196 31.898 31.700 0.002 0.000 0.806 69 G N 2.871 111.684 108.800 0.022 0.000 2.162 69 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 69 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 69 G C 1.042 175.955 174.900 0.021 0.000 0.976 69 G CA 0.527 45.642 45.100 0.023 0.000 0.655 69 G HN 0.566 nan 8.290 nan 0.000 0.533 70 Q N -0.701 119.114 119.800 0.025 0.000 2.077 70 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 70 Q C 2.529 178.533 176.000 0.007 0.000 0.989 70 Q CA 1.627 57.446 55.803 0.026 0.000 0.853 70 Q CB -0.187 28.583 28.738 0.053 0.000 0.907 70 Q HN 0.494 nan 8.270 nan 0.000 0.418 71 L N 0.894 122.123 121.223 0.010 0.000 2.093 71 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 71 L C 1.857 178.683 176.870 -0.074 0.000 1.085 71 L CA 1.650 56.474 54.840 -0.025 0.000 0.755 71 L CB -1.474 40.590 42.059 0.008 0.000 0.904 71 L HN 0.336 nan 8.230 nan 0.000 0.435 72 N N -0.549 118.126 118.700 -0.042 0.000 2.084 72 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 72 N C 1.951 177.425 175.510 -0.061 0.000 1.030 72 N CA 1.100 54.119 53.050 -0.052 0.000 0.849 72 N CB -0.356 38.141 38.487 0.016 0.000 1.012 72 N HN 0.027 nan 8.380 nan 0.000 0.423 73 V N 0.938 120.838 119.914 -0.024 0.000 2.295 73 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 73 V C 2.107 178.160 176.094 -0.070 0.000 1.049 73 V CA 1.421 63.711 62.300 -0.017 0.000 1.024 73 V CB -0.570 31.257 31.823 0.006 0.000 0.648 73 V HN 0.291 nan 8.190 nan 0.000 0.447 74 L N -0.977 120.192 121.223 -0.089 0.000 2.156 74 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 74 L C 2.334 179.078 176.870 -0.211 0.000 1.095 74 L CA 1.158 55.920 54.840 -0.129 0.000 0.770 74 L CB -0.410 41.575 42.059 -0.122 0.000 0.914 74 L HN 0.297 nan 8.230 nan 0.000 0.439 75 L N -0.508 120.565 121.223 -0.251 0.000 2.093 75 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 75 L C 2.875 179.539 176.870 -0.343 0.000 1.085 75 L CA 1.017 55.647 54.840 -0.349 0.000 0.755 75 L CB -0.677 41.075 42.059 -0.511 0.000 0.904 75 L HN 0.215 nan 8.230 nan 0.000 0.435 76 A N 0.022 122.639 122.820 -0.340 0.000 1.877 76 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 76 A C 2.175 179.621 177.584 -0.231 0.000 1.186 76 A CA 1.729 53.517 52.037 -0.414 0.000 0.620 76 A CB -0.498 18.245 19.000 -0.428 0.000 0.822 76 A HN 0.430 nan 8.150 nan 0.000 0.443 77 E N -0.442 119.676 120.200 -0.136 0.000 2.118 77 E HA -0.163 4.186 4.350 -0.000 0.000 0.195 77 E C 2.070 178.649 176.600 -0.035 0.000 0.992 77 E CA 1.042 57.410 56.400 -0.054 0.000 0.804 77 E CB -0.262 29.428 29.700 -0.017 0.000 0.741 77 E HN 0.624 nan 8.360 nan 0.000 0.458 78 A N -0.154 122.607 122.820 -0.099 0.000 2.206 78 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 78 A C 1.693 179.257 177.584 -0.034 0.000 1.158 78 A CA 1.030 53.035 52.037 -0.052 0.000 0.761 78 A CB -0.053 18.783 19.000 -0.274 0.000 0.801 78 A HN 0.369 nan 8.150 nan 0.000 0.473 79 G N -2.021 106.722 108.800 -0.094 0.000 2.168 79 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 79 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 79 G C 0.076 174.903 174.900 -0.122 0.000 0.997 79 G CA -0.086 44.964 45.100 -0.083 0.000 0.658 79 G HN 0.659 nan 8.290 nan 0.000 0.513 80 V N 2.874 122.669 119.914 -0.198 0.000 2.521 80 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 80 V C -1.151 174.792 176.094 -0.252 0.000 1.034 80 V CA -0.881 61.295 62.300 -0.206 0.000 1.045 80 V CB 1.013 32.622 31.823 -0.357 0.000 0.974 80 V HN 0.238 nan 8.190 nan 0.000 0.480 81 P HA 0.146 nan 4.420 nan 0.000 0.271 81 P C 0.159 177.392 177.300 -0.111 0.000 1.216 81 P CA -0.043 62.992 63.100 -0.108 0.000 0.776 81 P CB 0.424 32.117 31.700 -0.011 0.000 0.881 82 Y N 1.195 121.476 120.300 -0.031 0.000 2.256 82 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 82 Y C 2.185 178.076 175.900 -0.015 0.000 1.155 82 Y CA 1.651 59.730 58.100 -0.035 0.000 1.203 82 Y CB -0.460 37.982 38.460 -0.030 0.000 0.980 82 Y HN 0.411 nan 8.280 nan 0.000 0.530 83 D N 0.788 121.270 120.400 0.137 0.000 2.378 83 D HA -0.131 4.509 4.640 -0.000 0.000 0.227 83 D C 1.115 177.457 176.300 0.070 0.000 1.012 83 D CA 0.933 54.985 54.000 0.087 0.000 0.905 83 D CB -0.807 40.031 40.800 0.063 0.000 0.895 83 D HN 0.660 nan 8.370 nan 0.000 0.532 84 I N -2.965 117.653 120.570 0.080 0.000 4.025 84 I HA 0.281 4.451 4.170 -0.000 0.000 0.336 84 I C -0.535 175.681 176.117 0.166 0.000 1.390 84 I CA -0.592 60.773 61.300 0.108 0.000 1.099 84 I CB 0.750 38.828 38.000 0.130 0.000 1.049 84 I HN -0.303 nan 8.210 nan 0.000 0.394 85 V N 3.206 123.187 119.914 0.113 0.000 2.347 85 V HA 0.466 4.586 4.120 -0.000 0.000 0.280 85 V C -0.243 175.901 176.094 0.084 0.000 1.021 85 V CA -0.364 61.998 62.300 0.104 0.000 0.847 85 V CB 1.356 33.167 31.823 -0.020 0.000 0.990 85 V HN 0.167 nan 8.190 nan 0.000 0.444 86 L N 4.047 125.320 121.223 0.084 0.000 2.319 86 L HA 0.557 4.897 4.340 -0.000 0.000 0.267 86 L C 0.380 177.269 176.870 0.033 0.000 1.011 86 L CA -0.331 54.531 54.840 0.037 0.000 0.818 86 L CB 1.702 43.762 42.059 0.002 0.000 1.316 86 L HN 0.569 nan 8.230 nan 0.000 0.432 87 E N 1.153 121.355 120.200 0.004 0.000 2.374 87 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 87 E C 0.839 177.425 176.600 -0.023 0.000 1.101 87 E CA -0.262 56.133 56.400 -0.009 0.000 0.907 87 E CB 0.900 30.583 29.700 -0.028 0.000 1.014 87 E HN 0.598 nan 8.360 nan 0.000 0.427 88 M N 1.889 121.470 119.600 -0.031 0.000 2.088 88 M HA -0.259 4.221 4.480 -0.000 0.000 0.256 88 M C 0.671 176.935 176.300 -0.059 0.000 1.071 88 M CA 2.016 57.299 55.300 -0.028 0.000 1.097 88 M CB 0.009 32.541 32.600 -0.114 0.000 1.315 88 M HN 0.448 nan 8.290 nan 0.000 0.406 89 D N 0.063 120.407 120.400 -0.094 0.000 2.348 89 D HA -0.084 4.555 4.640 -0.000 0.000 0.216 89 D C 1.611 177.806 176.300 -0.176 0.000 0.970 89 D CA 0.883 54.803 54.000 -0.134 0.000 0.889 89 D CB -0.164 40.569 40.800 -0.112 0.000 0.912 89 D HN 0.601 nan 8.370 nan 0.000 0.524 90 E N -0.301 119.823 120.200 -0.127 0.000 2.230 90 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 90 E C 1.731 178.242 176.600 -0.149 0.000 0.987 90 E CA 0.247 56.570 56.400 -0.127 0.000 0.841 90 E CB 0.639 30.294 29.700 -0.077 0.000 0.783 90 E HN 0.258 nan 8.360 nan 0.000 0.481 91 I N -0.095 120.384 120.570 -0.151 0.000 4.288 91 I HA 0.010 4.180 4.170 -0.000 0.000 0.331 91 I C 1.511 177.470 176.117 -0.263 0.000 1.322 91 I CA 0.102 61.277 61.300 -0.207 0.000 1.149 91 I CB 0.292 38.165 38.000 -0.211 0.000 1.112 91 I HN 0.001 nan 8.210 nan 0.000 0.403 92 N N 0.194 118.824 118.700 -0.117 0.000 2.166 92 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 92 N C 1.338 176.932 175.510 0.139 0.000 1.019 92 N CA 0.995 54.101 53.050 0.093 0.000 0.856 92 N CB 0.069 38.636 38.487 0.132 0.000 0.993 92 N HN 0.330 nan 8.380 nan 0.000 0.426 93 H N 0.238 119.276 119.070 -0.052 0.000 2.545 93 H HA -0.015 4.541 4.556 -0.000 0.000 0.282 93 H C 0.814 176.090 175.328 -0.086 0.000 1.020 93 H CA 0.690 56.710 56.048 -0.047 0.000 1.243 93 H CB 0.014 29.750 29.762 -0.043 0.000 1.377 93 H HN 0.270 nan 8.280 nan 0.000 0.581 94 D N -0.739 119.613 120.400 -0.079 0.000 2.348 94 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 94 D C 1.695 177.881 176.300 -0.190 0.000 0.998 94 D CA 0.122 54.024 54.000 -0.163 0.000 0.873 94 D CB -0.350 40.301 40.800 -0.248 0.000 0.925 94 D HN 0.290 nan 8.370 nan 0.000 0.524 95 F N 1.014 120.931 119.950 -0.056 0.000 2.126 95 F HA -0.100 4.428 4.527 0.001 0.000 0.299 95 F C -0.486 175.260 175.800 -0.090 0.000 1.096 95 F CA 0.861 58.804 58.000 -0.094 0.000 1.255 95 F CB -1.314 37.584 39.000 -0.168 0.000 0.997 95 F HN 0.076 nan 8.300 nan 0.000 0.479 96 P HA -0.129 nan 4.420 nan 0.000 0.222 96 P C 0.366 177.676 177.300 0.015 0.000 1.147 96 P CA 1.453 64.569 63.100 0.026 0.000 0.790 96 P CB 0.001 31.702 31.700 0.002 0.000 0.780 97 D N -1.854 118.546 120.400 0.000 0.000 2.388 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 97 D C 0.019 176.309 176.300 -0.016 0.000 1.133 97 D CA 0.500 54.493 54.000 -0.012 0.000 0.831 97 D CB 0.085 40.869 40.800 -0.027 0.000 0.962 97 D HN 0.103 nan 8.370 nan 0.000 0.502 98 T N 0.746 115.302 114.554 0.003 0.000 2.794 98 T HA 0.124 4.474 4.350 -0.000 0.000 0.280 98 T C 0.842 175.558 174.700 0.027 0.000 0.987 98 T CA -0.650 61.453 62.100 0.004 0.000 0.993 98 T CB 2.354 71.230 68.868 0.013 0.000 0.939 98 T HN -0.161 nan 8.240 nan 0.000 0.449 99 D N 1.288 121.695 120.400 0.011 0.000 2.149 99 D HA 0.046 4.686 4.640 -0.000 0.000 0.201 99 D C 0.315 176.629 176.300 0.023 0.000 0.972 99 D CA 0.936 54.945 54.000 0.014 0.000 0.835 99 D CB 0.266 41.068 40.800 0.003 0.000 0.966 99 D HN 0.213 nan 8.370 nan 0.000 0.476 100 L N 0.146 121.383 121.223 0.024 0.000 2.493 100 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 100 L C -1.562 175.333 176.870 0.042 0.000 0.954 100 L CA -0.713 54.143 54.840 0.027 0.000 0.844 100 L CB 2.401 44.464 42.059 0.007 0.000 1.302 100 L HN -0.340 nan 8.230 nan 0.000 0.405 101 V N 5.846 125.797 119.914 0.062 0.000 2.417 101 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 101 V C -0.205 175.914 176.094 0.041 0.000 1.024 101 V CA -0.526 61.823 62.300 0.083 0.000 0.861 101 V CB 1.654 33.556 31.823 0.131 0.000 0.985 101 V HN 0.592 nan 8.190 nan 0.000 0.436 102 L N 5.511 126.744 121.223 0.016 0.000 2.259 102 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 102 L C -0.325 176.557 176.870 0.020 0.000 1.051 102 L CA -0.569 54.272 54.840 0.001 0.000 0.824 102 L CB 1.387 43.425 42.059 -0.035 0.000 1.206 102 L HN 0.365 nan 8.230 nan 0.000 0.429 103 V N 5.795 125.730 119.914 0.034 0.000 2.372 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.261 103 V C 0.419 176.537 176.094 0.040 0.000 1.055 103 V CA 0.107 62.438 62.300 0.052 0.000 0.930 103 V CB 0.808 32.674 31.823 0.070 0.000 1.031 103 V HN 0.515 nan 8.190 nan 0.000 0.479 104 I N 4.623 125.221 120.570 0.046 0.000 2.428 104 I HA 0.461 4.631 4.170 -0.000 0.000 0.279 104 I C 1.193 177.330 176.117 0.034 0.000 1.040 104 I CA -0.248 61.070 61.300 0.030 0.000 1.171 104 I CB 1.101 39.119 38.000 0.031 0.000 1.312 104 I HN 0.793 nan 8.210 nan 0.000 0.470 105 G N 4.405 113.219 108.800 0.024 0.000 2.153 105 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 105 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 105 G C 0.244 175.187 174.900 0.072 0.000 0.994 105 G CA 0.247 45.364 45.100 0.028 0.000 0.698 105 G HN 0.821 nan 8.290 nan 0.000 0.521 106 A N -0.903 121.968 122.820 0.084 0.000 2.306 106 A HA 0.871 5.190 4.320 -0.000 0.000 0.330 106 A C 0.616 178.272 177.584 0.120 0.000 1.146 106 A CA 0.445 52.540 52.037 0.098 0.000 0.827 106 A CB 1.422 20.478 19.000 0.093 0.000 1.178 106 A HN 0.583 nan 8.150 nan 0.000 0.490 107 N N -0.747 118.015 118.700 0.103 0.000 2.951 107 N HA -0.046 4.694 4.740 -0.000 0.000 0.319 107 N C 0.476 176.004 175.510 0.031 0.000 0.803 107 N CA 0.688 53.808 53.050 0.117 0.000 1.448 107 N CB -0.266 38.329 38.487 0.179 0.000 1.136 107 N HN 0.449 nan 8.380 nan 0.000 1.433 108 D N 0.412 120.822 120.400 0.017 0.000 2.149 108 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 108 D C 1.395 177.648 176.300 -0.079 0.000 0.990 108 D CA 2.121 56.104 54.000 -0.028 0.000 0.839 108 D CB -0.566 40.222 40.800 -0.020 0.000 0.948 108 D HN 0.658 nan 8.370 nan 0.000 0.460 109 T N -1.827 112.659 114.554 -0.113 0.000 3.118 109 T HA 0.005 4.354 4.350 -0.000 0.000 0.260 109 T C 1.418 176.141 174.700 0.038 0.000 1.139 109 T CA 0.673 62.656 62.100 -0.196 0.000 1.085 109 T CB -0.112 68.609 68.868 -0.244 0.000 0.934 109 T HN 0.114 nan 8.240 nan 0.000 0.518 110 V N -2.150 117.796 119.914 0.053 0.000 3.111 110 V HA 0.469 4.589 4.120 -0.000 0.000 0.343 110 V C -0.135 176.025 176.094 0.110 0.000 1.417 110 V CA -1.151 61.216 62.300 0.111 0.000 1.142 110 V CB -0.495 31.378 31.823 0.083 0.000 1.114 110 V HN 0.242 nan 8.190 nan 0.000 0.520 111 N N 2.167 120.885 118.700 0.030 0.000 2.420 111 N HA 0.178 4.918 4.740 -0.000 0.000 0.249 111 N C 1.382 176.797 175.510 -0.158 0.000 1.033 111 N CA 0.884 53.873 53.050 -0.101 0.000 0.944 111 N CB 1.975 40.396 38.487 -0.110 0.000 1.113 111 N HN 0.579 nan 8.380 nan 0.000 0.502 112 S N 2.758 118.193 115.700 -0.442 0.000 2.474 112 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 112 S C 1.785 176.100 174.600 -0.475 0.000 0.997 112 S CA 0.726 58.382 58.200 -0.907 0.000 0.949 112 S CB -0.148 62.026 63.200 -1.710 0.000 0.766 112 S HN 0.541 nan 8.310 nan 0.000 0.517 113 A N 1.634 124.274 122.820 -0.300 0.000 2.070 113 A HA 0.321 4.641 4.320 -0.000 0.000 0.220 113 A C 2.439 179.955 177.584 -0.113 0.000 1.159 113 A CA 1.368 53.294 52.037 -0.186 0.000 0.656 113 A CB -1.259 17.656 19.000 -0.141 0.000 0.800 113 A HN 0.873 nan 8.150 nan 0.000 0.453 114 A N -0.780 121.991 122.820 -0.082 0.000 2.019 114 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 114 A C 2.079 179.669 177.584 0.009 0.000 1.164 114 A CA 1.632 53.662 52.037 -0.012 0.000 0.644 114 A CB -0.327 18.694 19.000 0.035 0.000 0.805 114 A HN 0.679 nan 8.150 nan 0.000 0.449 115 Q N -1.428 118.372 119.800 -0.000 0.000 2.349 115 Q HA 0.012 4.352 4.340 -0.000 0.000 0.209 115 Q C 1.471 177.462 176.000 -0.016 0.000 0.920 115 Q CA 0.883 56.709 55.803 0.037 0.000 0.901 115 Q CB 0.170 28.993 28.738 0.142 0.000 1.021 115 Q HN 0.759 nan 8.270 nan 0.000 0.519 116 E N 0.569 120.714 120.200 -0.091 0.000 2.400 116 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 116 E C -0.178 176.382 176.600 -0.066 0.000 1.012 116 E CA 0.228 56.572 56.400 -0.093 0.000 0.875 116 E CB 0.489 30.088 29.700 -0.170 0.000 0.859 116 E HN 0.023 nan 8.360 nan 0.000 0.498 117 D N -0.047 120.316 120.400 -0.061 0.000 2.469 117 D HA 0.129 4.769 4.640 -0.000 0.000 0.251 117 D C -2.186 174.097 176.300 -0.028 0.000 1.173 117 D CA -2.511 51.461 54.000 -0.046 0.000 0.882 117 D CB 1.521 42.287 40.800 -0.057 0.000 1.129 117 D HN -0.248 nan 8.370 nan 0.000 0.549 118 P HA 0.032 nan 4.420 nan 0.000 0.230 118 P C 0.416 177.711 177.300 -0.009 0.000 1.158 118 P CA 0.532 63.627 63.100 -0.008 0.000 0.769 118 P CB 0.352 32.050 31.700 -0.004 0.000 0.807 119 N N -1.317 117.374 118.700 -0.015 0.000 2.235 119 N HA 0.039 4.779 4.740 -0.000 0.000 0.209 119 N C 0.360 175.860 175.510 -0.017 0.000 1.122 119 N CA 0.179 53.221 53.050 -0.014 0.000 0.845 119 N CB 0.076 38.554 38.487 -0.015 0.000 1.004 119 N HN 0.044 nan 8.380 nan 0.000 0.499 120 S N 0.927 116.614 115.700 -0.021 0.000 2.579 120 S HA 0.094 4.564 4.470 -0.000 0.000 0.275 120 S C 1.684 176.276 174.600 -0.014 0.000 1.345 120 S CA -0.586 57.600 58.200 -0.024 0.000 1.031 120 S CB 0.666 63.846 63.200 -0.034 0.000 0.892 120 S HN 0.293 nan 8.310 nan 0.000 0.529 121 I N 4.035 124.597 120.570 -0.013 0.000 2.567 121 I HA -0.040 4.129 4.170 -0.000 0.000 0.257 121 I C 1.208 177.327 176.117 0.004 0.000 1.184 121 I CA 1.616 62.914 61.300 -0.004 0.000 1.451 121 I CB -0.312 37.686 38.000 -0.003 0.000 1.089 121 I HN 0.736 nan 8.210 nan 0.000 0.441 122 I N -0.785 119.784 120.570 -0.001 0.000 3.891 122 I HA 0.535 4.705 4.170 -0.000 0.000 0.331 122 I C 1.020 177.144 176.117 0.011 0.000 1.406 122 I CA -0.631 60.674 61.300 0.009 0.000 1.139 122 I CB -0.681 37.322 38.000 0.005 0.000 1.056 122 I HN 0.130 nan 8.210 nan 0.000 0.399 123 A N 1.674 124.497 122.820 0.005 0.000 2.567 123 A HA 0.400 4.720 4.320 -0.000 0.000 0.240 123 A C 1.609 179.207 177.584 0.023 0.000 1.053 123 A CA 0.867 52.909 52.037 0.008 0.000 0.755 123 A CB -0.556 18.446 19.000 0.003 0.000 0.978 123 A HN 1.157 nan 8.150 nan 0.000 0.507 124 G N 1.366 110.185 108.800 0.032 0.000 2.225 124 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 124 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 124 G C 0.342 175.275 174.900 0.056 0.000 0.988 124 G CA 0.525 45.650 45.100 0.042 0.000 0.625 124 G HN 0.804 nan 8.290 nan 0.000 0.527 125 M N 2.707 122.343 119.600 0.060 0.000 2.233 125 M HA 0.340 4.820 4.480 -0.000 0.000 0.350 125 M C -1.763 174.608 176.300 0.118 0.000 1.176 125 M CA -1.395 53.953 55.300 0.081 0.000 1.150 125 M CB 0.392 33.035 32.600 0.072 0.000 1.530 125 M HN 0.040 nan 8.290 nan 0.000 0.459 126 P HA 0.229 nan 4.420 nan 0.000 0.271 126 P C -1.040 176.436 177.300 0.294 0.000 1.216 126 P CA -0.261 62.935 63.100 0.161 0.000 0.771 126 P CB 0.595 32.345 31.700 0.083 0.000 0.864 127 V N 0.772 120.834 119.914 0.248 0.000 3.160 127 V HA 0.525 4.644 4.120 -0.000 0.000 0.310 127 V C -0.387 175.838 176.094 0.219 0.000 1.181 127 V CA -1.420 61.058 62.300 0.296 0.000 1.047 127 V CB 1.619 33.597 31.823 0.258 0.000 1.068 127 V HN 0.242 nan 8.190 nan 0.000 0.441 128 L N 1.335 122.681 121.223 0.205 0.000 2.319 128 L HA 0.417 4.757 4.340 -0.000 0.000 0.280 128 L C 0.784 177.477 176.870 -0.295 0.000 1.099 128 L CA 0.134 55.006 54.840 0.054 0.000 0.828 128 L CB 0.710 42.836 42.059 0.110 0.000 1.150 128 L HN 0.764 nan 8.230 nan 0.000 0.442 129 E N 2.741 122.579 120.200 -0.604 0.000 2.594 129 E HA -0.024 4.326 4.350 -0.000 0.000 0.300 129 E C 1.335 176.999 176.600 -1.560 0.000 1.568 129 E CA -0.200 55.444 56.400 -1.262 0.000 1.811 129 E CB 0.259 29.489 29.700 -0.783 0.000 1.458 129 E HN 0.678 nan 8.360 nan 0.000 0.470 130 V N -1.885 117.292 119.914 -1.229 0.000 2.626 130 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 130 V C 1.783 177.621 176.094 -0.426 0.000 1.067 130 V CA 0.967 62.666 62.300 -1.001 0.000 1.081 130 V CB -0.966 30.582 31.823 -0.458 0.000 0.686 130 V HN 0.670 nan 8.190 nan 0.000 0.468 131 W N 1.150 122.324 121.300 -0.210 0.000 2.611 131 W HA 0.206 4.867 4.660 0.001 0.000 0.251 131 W C 1.722 178.216 176.519 -0.042 0.000 1.265 131 W CA 0.501 57.791 57.345 -0.091 0.000 1.295 131 W CB -0.667 28.752 29.460 -0.068 0.000 1.129 131 W HN 0.088 nan 8.180 nan 0.000 0.630 132 K N 1.304 121.421 120.400 -0.472 0.000 2.418 132 K HA 0.017 4.337 4.320 -0.000 0.000 0.195 132 K C 1.369 177.940 176.600 -0.048 0.000 1.035 132 K CA 0.671 56.821 56.287 -0.228 0.000 1.003 132 K CB -0.076 32.237 32.500 -0.313 0.000 0.793 132 K HN 0.228 nan 8.250 nan 0.000 0.494 133 S N 0.559 116.252 115.700 -0.012 0.000 2.634 133 S HA 0.139 4.609 4.470 -0.000 0.000 0.261 133 S C 1.062 175.692 174.600 0.050 0.000 1.271 133 S CA -0.647 57.590 58.200 0.062 0.000 0.985 133 S CB 1.002 64.273 63.200 0.118 0.000 0.968 133 S HN -0.075 nan 8.310 nan 0.000 0.568 134 K N -0.232 120.197 120.400 0.048 0.000 2.103 134 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 134 K C 0.591 177.217 176.600 0.044 0.000 1.052 134 K CA 1.111 57.422 56.287 0.041 0.000 0.945 134 K CB -0.434 32.084 32.500 0.030 0.000 0.722 134 K HN 0.736 nan 8.250 nan 0.000 0.443 135 Q N -0.149 119.678 119.800 0.045 0.000 2.284 135 Q HA 0.320 4.660 4.340 -0.000 0.000 0.269 135 Q C -1.869 174.159 176.000 0.047 0.000 1.026 135 Q CA -0.421 55.408 55.803 0.043 0.000 0.831 135 Q CB 2.303 31.060 28.738 0.032 0.000 1.322 135 Q HN -0.168 nan 8.270 nan 0.000 0.419 136 V N 5.059 125.004 119.914 0.051 0.000 2.555 136 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 136 V C -0.395 175.723 176.094 0.040 0.000 1.038 136 V CA -0.599 61.731 62.300 0.051 0.000 0.887 136 V CB 1.822 33.685 31.823 0.067 0.000 0.991 136 V HN 0.788 nan 8.190 nan 0.000 0.434 137 I N 4.339 124.926 120.570 0.029 0.000 2.389 137 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 137 I C -0.690 175.432 176.117 0.009 0.000 0.999 137 I CA -0.772 60.536 61.300 0.014 0.000 1.129 137 I CB 2.037 40.040 38.000 0.004 0.000 1.288 137 I HN 0.265 nan 8.210 nan 0.000 0.444 138 V N 7.288 127.195 119.914 -0.010 0.000 2.370 138 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 138 V C 0.143 176.193 176.094 -0.074 0.000 1.029 138 V CA -0.391 61.891 62.300 -0.029 0.000 0.870 138 V CB 1.470 33.263 31.823 -0.051 0.000 0.984 138 V HN 0.645 nan 8.190 nan 0.000 0.451 139 M N 7.343 126.913 119.600 -0.050 0.000 2.066 139 M HA 0.572 5.052 4.480 -0.000 0.000 0.340 139 M C -0.330 175.931 176.300 -0.063 0.000 1.053 139 M CA -0.314 54.953 55.300 -0.055 0.000 0.983 139 M CB 0.995 33.578 32.600 -0.029 0.000 1.520 139 M HN 0.779 nan 8.290 nan 0.000 0.428 140 K N 1.676 122.017 120.400 -0.098 0.000 2.617 140 K HA 0.543 4.863 4.320 -0.000 0.000 0.293 140 K C -0.514 176.025 176.600 -0.101 0.000 1.034 140 K CA -1.061 55.171 56.287 -0.092 0.000 0.884 140 K CB 1.683 34.118 32.500 -0.109 0.000 1.541 140 K HN 0.440 nan 8.250 nan 0.000 0.409 141 R N 0.127 120.581 120.500 -0.077 0.000 2.161 141 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 141 R C 0.626 176.873 176.300 -0.088 0.000 1.055 141 R CA 1.194 57.255 56.100 -0.065 0.000 0.996 141 R CB 0.231 30.510 30.300 -0.034 0.000 0.901 141 R HN 0.751 nan 8.270 nan 0.000 0.456 142 S N -1.536 114.091 115.700 -0.122 0.000 2.776 142 S HA 0.258 4.727 4.470 -0.000 0.000 0.292 142 S C 0.072 174.526 174.600 -0.243 0.000 1.187 142 S CA -0.930 57.188 58.200 -0.137 0.000 0.834 142 S CB 1.022 64.183 63.200 -0.065 0.000 1.199 142 S HN -0.100 nan 8.310 nan 0.000 0.514 143 L N 1.299 122.396 121.223 -0.211 0.000 2.627 143 L HA 0.315 4.655 4.340 -0.000 0.000 0.232 143 L C 1.307 178.205 176.870 0.046 0.000 1.150 143 L CA 0.664 55.377 54.840 -0.211 0.000 0.917 143 L CB -1.261 40.714 42.059 -0.140 0.000 1.104 143 L HN 0.938 nan 8.230 nan 0.000 0.445 144 G N -0.063 108.757 108.800 0.033 0.000 2.580 144 G HA2 0.383 4.343 3.960 -0.000 0.000 0.278 144 G HA3 0.383 4.343 3.960 -0.000 0.000 0.278 144 G C 0.167 175.164 174.900 0.162 0.000 1.212 144 G CA -0.201 44.958 45.100 0.099 0.000 0.939 144 G HN 0.017 nan 8.290 nan 0.000 0.513 145 V N -1.280 118.706 119.914 0.121 0.000 3.385 145 V HA 0.799 4.919 4.120 -0.000 0.000 0.301 145 V C 0.958 177.117 176.094 0.110 0.000 1.082 145 V CA 0.150 62.517 62.300 0.112 0.000 1.085 145 V CB 0.728 32.587 31.823 0.059 0.000 1.152 145 V HN 1.004 nan 8.190 nan 0.000 0.465 146 G N -0.970 107.892 108.800 0.104 0.000 2.857 146 G HA2 0.330 4.290 3.960 -0.000 0.000 0.217 146 G HA3 0.330 4.290 3.960 -0.000 0.000 0.217 146 G C 0.087 175.053 174.900 0.112 0.000 1.357 146 G CA -0.028 45.144 45.100 0.120 0.000 1.033 146 G HN 0.911 nan 8.290 nan 0.000 0.571 147 Y N 0.685 120.982 120.300 -0.005 0.000 2.151 147 Y HA -0.174 4.375 4.550 -0.001 0.000 0.284 147 Y C 2.796 178.681 175.900 -0.025 0.000 1.166 147 Y CA 2.757 60.838 58.100 -0.032 0.000 1.163 147 Y CB -0.104 38.323 38.460 -0.055 0.000 0.974 147 Y HN 0.305 nan 8.280 nan 0.000 0.511 148 A N -0.098 122.815 122.820 0.156 0.000 2.206 148 A HA 0.377 4.697 4.320 -0.000 0.000 0.211 148 A C 1.461 179.036 177.584 -0.015 0.000 1.158 148 A CA 0.762 52.839 52.037 0.066 0.000 0.761 148 A CB -1.288 17.769 19.000 0.095 0.000 0.801 148 A HN 1.141 nan 8.150 nan 0.000 0.473 149 A N -1.630 121.179 122.820 -0.019 0.000 2.846 149 A HA -0.009 4.311 4.320 -0.000 0.000 0.287 149 A C 0.456 178.033 177.584 -0.010 0.000 1.469 149 A CA 0.828 52.851 52.037 -0.023 0.000 0.757 149 A CB -2.676 16.290 19.000 -0.057 0.000 1.033 149 A HN 1.859 nan 8.150 nan 0.000 0.516 150 V N -2.936 116.977 119.914 -0.002 0.000 2.914 150 V HA 0.863 4.983 4.120 -0.000 0.000 0.314 150 V C 0.146 176.231 176.094 -0.015 0.000 1.084 150 V CA -0.720 61.572 62.300 -0.013 0.000 0.963 150 V CB 1.845 33.653 31.823 -0.026 0.000 1.025 150 V HN 0.479 nan 8.190 nan 0.000 0.432 151 D N 2.138 122.528 120.400 -0.016 0.000 2.382 151 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 151 D C -0.440 175.779 176.300 -0.134 0.000 1.146 151 D CA 0.390 54.383 54.000 -0.013 0.000 0.897 151 D CB 0.835 41.656 40.800 0.035 0.000 1.197 151 D HN 0.798 nan 8.370 nan 0.000 0.432 152 N N 2.477 120.976 118.700 -0.334 0.000 2.518 152 N HA 0.286 5.026 4.740 -0.000 0.000 0.254 152 N C -2.246 172.941 175.510 -0.539 0.000 0.979 152 N CA -2.017 50.672 53.050 -0.601 0.000 0.930 152 N CB 1.833 39.668 38.487 -1.087 0.000 1.152 152 N HN 0.070 nan 8.380 nan 0.000 0.505 153 P HA -0.108 nan 4.420 nan 0.000 0.218 153 P C 1.490 178.682 177.300 -0.179 0.000 1.146 153 P CA 0.968 64.018 63.100 -0.084 0.000 0.813 153 P CB 0.029 31.625 31.700 -0.175 0.000 0.778 154 I N -5.655 114.718 120.570 -0.328 0.000 2.567 154 I HA -0.199 3.970 4.170 -0.000 0.000 0.257 154 I C 1.312 177.376 176.117 -0.088 0.000 1.184 154 I CA 1.535 62.737 61.300 -0.162 0.000 1.451 154 I CB -0.937 37.033 38.000 -0.049 0.000 1.089 154 I HN -0.222 nan 8.210 nan 0.000 0.441 155 F N 1.389 121.073 119.950 -0.444 0.000 2.451 155 F HA -0.044 4.481 4.527 -0.002 0.000 0.299 155 F C 1.351 176.732 175.800 -0.699 0.000 1.101 155 F CA 0.594 58.188 58.000 -0.677 0.000 1.436 155 F CB -1.206 37.172 39.000 -1.036 0.000 1.074 155 F HN 0.208 nan 8.300 nan 0.000 0.553 156 Y N -0.964 119.444 120.300 0.181 0.000 2.557 156 Y HA 0.290 4.840 4.550 -0.000 0.000 0.247 156 Y C 0.781 176.726 175.900 0.074 0.000 1.164 156 Y CA -1.157 57.020 58.100 0.128 0.000 1.218 156 Y CB -0.479 38.035 38.460 0.090 0.000 1.210 156 Y HN -0.237 nan 8.280 nan 0.000 0.529 157 K N 2.366 122.838 120.400 0.120 0.000 2.258 157 K HA 0.087 4.407 4.320 -0.000 0.000 0.264 157 K C -1.576 175.079 176.600 0.091 0.000 1.007 157 K CA -1.386 54.955 56.287 0.090 0.000 0.941 157 K CB 0.477 33.015 32.500 0.064 0.000 0.966 157 K HN -0.087 nan 8.250 nan 0.000 0.480 158 P HA -0.122 nan 4.420 nan 0.000 0.223 158 P C 0.089 177.427 177.300 0.064 0.000 1.151 158 P CA 1.210 64.350 63.100 0.067 0.000 0.787 158 P CB 0.085 31.819 31.700 0.057 0.000 0.788 159 N N -1.142 117.602 118.700 0.074 0.000 2.251 159 N HA 0.034 4.774 4.740 -0.000 0.000 0.217 159 N C -0.463 175.090 175.510 0.071 0.000 1.124 159 N CA 0.074 53.166 53.050 0.069 0.000 0.843 159 N CB -0.543 37.990 38.487 0.076 0.000 1.024 159 N HN -0.125 nan 8.380 nan 0.000 0.501 160 T N 0.649 115.246 114.554 0.072 0.000 2.797 160 T HA 0.702 5.051 4.350 -0.000 0.000 0.279 160 T C -0.572 174.161 174.700 0.055 0.000 0.991 160 T CA -0.576 61.564 62.100 0.067 0.000 0.979 160 T CB 1.736 70.650 68.868 0.077 0.000 0.943 160 T HN 0.341 nan 8.240 nan 0.000 0.444 161 A N 4.244 127.088 122.820 0.040 0.000 2.342 161 A HA 0.778 5.098 4.320 -0.000 0.000 0.323 161 A C -0.268 177.320 177.584 0.007 0.000 1.125 161 A CA -0.879 51.177 52.037 0.031 0.000 0.785 161 A CB 0.743 19.757 19.000 0.024 0.000 1.221 161 A HN 0.678 nan 8.150 nan 0.000 0.463 162 M N 2.525 122.127 119.600 0.004 0.000 2.144 162 M HA 0.295 4.775 4.480 -0.000 0.000 0.356 162 M C -0.925 175.353 176.300 -0.036 0.000 1.217 162 M CA -0.638 54.626 55.300 -0.060 0.000 1.087 162 M CB 0.611 33.150 32.600 -0.103 0.000 1.609 162 M HN 0.555 nan 8.290 nan 0.000 0.467 163 L N 6.040 127.230 121.223 -0.055 0.000 2.335 163 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 163 L C -1.108 175.729 176.870 -0.054 0.000 1.037 163 L CA 0.015 54.833 54.840 -0.037 0.000 0.895 163 L CB 0.164 42.207 42.059 -0.026 0.000 1.266 163 L HN 0.603 nan 8.230 nan 0.000 0.439 164 L N 4.519 125.711 121.223 -0.051 0.000 2.326 164 L HA 0.865 5.205 4.340 -0.000 0.000 0.278 164 L C 0.731 177.574 176.870 -0.044 0.000 1.092 164 L CA -0.133 54.666 54.840 -0.067 0.000 0.810 164 L CB 1.051 43.069 42.059 -0.067 0.000 1.153 164 L HN 0.743 nan 8.230 nan 0.000 0.439 165 G N 1.650 110.422 108.800 -0.047 0.000 2.339 165 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.302 165 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.302 165 G C -1.825 173.057 174.900 -0.031 0.000 1.425 165 G CA -0.857 44.224 45.100 -0.031 0.000 0.899 165 G HN 0.578 nan 8.290 nan 0.000 0.619 166 D N 0.306 120.693 120.400 -0.022 0.000 2.488 166 D HA 0.303 4.942 4.640 -0.000 0.000 0.238 166 D C 1.608 177.895 176.300 -0.021 0.000 1.138 166 D CA 0.535 54.523 54.000 -0.021 0.000 0.873 166 D CB 1.500 42.292 40.800 -0.013 0.000 1.183 166 D HN 0.678 nan 8.370 nan 0.000 0.458 167 A N 4.826 127.630 122.820 -0.027 0.000 1.969 167 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 167 A C 2.120 179.697 177.584 -0.012 0.000 1.169 167 A CA 1.356 53.379 52.037 -0.024 0.000 0.635 167 A CB -0.221 18.759 19.000 -0.033 0.000 0.810 167 A HN 0.737 nan 8.150 nan 0.000 0.445 168 K N -0.079 120.316 120.400 -0.008 0.000 2.116 168 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 168 K C 1.868 178.474 176.600 0.010 0.000 1.052 168 K CA 1.219 57.511 56.287 0.010 0.000 0.952 168 K CB -0.110 32.403 32.500 0.022 0.000 0.729 168 K HN 0.442 nan 8.250 nan 0.000 0.446 169 K N -0.178 120.224 120.400 0.003 0.000 2.032 169 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 169 K C 2.076 178.677 176.600 0.001 0.000 1.048 169 K CA 2.022 58.310 56.287 0.002 0.000 0.927 169 K CB -0.218 32.281 32.500 -0.002 0.000 0.712 169 K HN 0.099 nan 8.250 nan 0.000 0.441 170 T N 0.641 115.193 114.554 -0.004 0.000 2.737 170 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 170 T C 2.120 176.820 174.700 0.000 0.000 1.038 170 T CA 1.192 63.289 62.100 -0.005 0.000 1.144 170 T CB -0.343 68.518 68.868 -0.012 0.000 0.866 170 T HN 0.309 nan 8.240 nan 0.000 0.434 171 C N 1.456 120.758 119.300 0.004 0.000 2.450 171 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 171 C C 2.575 177.574 174.990 0.016 0.000 1.335 171 C CA 0.078 59.102 59.018 0.010 0.000 1.749 171 C CB -0.932 26.817 27.740 0.014 0.000 1.963 171 C HN 0.536 nan 8.230 nan 0.000 0.501 172 D N 1.206 121.617 120.400 0.018 0.000 2.123 172 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 172 D C 2.277 178.585 176.300 0.013 0.000 0.992 172 D CA 1.776 55.788 54.000 0.020 0.000 0.833 172 D CB -0.396 40.415 40.800 0.019 0.000 0.954 172 D HN 0.501 nan 8.370 nan 0.000 0.455 173 A N 0.369 123.194 122.820 0.008 0.000 1.897 173 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 173 A C 2.403 179.989 177.584 0.004 0.000 1.181 173 A CA 0.714 52.754 52.037 0.005 0.000 0.620 173 A CB -0.666 18.335 19.000 0.002 0.000 0.821 173 A HN 0.194 nan 8.150 nan 0.000 0.443 174 L N -0.696 120.530 121.223 0.004 0.000 2.046 174 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 174 L C 2.889 179.762 176.870 0.005 0.000 1.077 174 L CA 1.793 56.635 54.840 0.002 0.000 0.747 174 L CB -0.582 41.477 42.059 -0.000 0.000 0.896 174 L HN 0.606 nan 8.230 nan 0.000 0.432 175 Q N 0.378 120.184 119.800 0.010 0.000 2.077 175 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 175 Q C 2.280 178.286 176.000 0.010 0.000 0.989 175 Q CA 2.121 57.932 55.803 0.013 0.000 0.853 175 Q CB -0.116 28.634 28.738 0.021 0.000 0.907 175 Q HN 0.515 nan 8.270 nan 0.000 0.418 176 A N 1.046 123.872 122.820 0.009 0.000 1.908 176 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 176 A C 1.998 179.585 177.584 0.005 0.000 1.181 176 A CA 1.835 53.876 52.037 0.007 0.000 0.627 176 A CB -0.420 18.584 19.000 0.006 0.000 0.818 176 A HN 0.381 nan 8.150 nan 0.000 0.445 177 K N -0.623 119.779 120.400 0.004 0.000 2.103 177 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 177 K C 1.827 178.428 176.600 0.002 0.000 1.052 177 K CA 1.191 57.480 56.287 0.002 0.000 0.945 177 K CB -0.229 32.272 32.500 0.001 0.000 0.722 177 K HN 0.315 nan 8.250 nan 0.000 0.443 178 V N 1.297 121.212 119.914 0.002 0.000 2.453 178 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 178 V C 2.327 178.423 176.094 0.003 0.000 1.048 178 V CA 1.484 63.785 62.300 0.002 0.000 1.049 178 V CB -0.435 31.388 31.823 0.001 0.000 0.672 178 V HN 0.290 nan 8.190 nan 0.000 0.457 179 R N 0.316 120.819 120.500 0.005 0.000 2.127 179 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 179 R C 2.163 178.466 176.300 0.004 0.000 1.134 179 R CA 1.609 57.712 56.100 0.005 0.000 0.975 179 R CB -0.232 30.071 30.300 0.006 0.000 0.865 179 R HN 0.589 nan 8.270 nan 0.000 0.447 180 E N 0.452 120.654 120.200 0.003 0.000 2.219 180 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 180 E C 0.041 176.642 176.600 0.002 0.000 0.998 180 E CA 0.992 57.393 56.400 0.002 0.000 0.818 180 E CB -0.007 29.694 29.700 0.002 0.000 0.741 180 E HN 0.276 nan 8.360 nan 0.000 0.477 181 S N 0.000 115.701 115.700 0.002 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.201 58.200 0.001 0.000 1.107 181 S CB 0.000 63.201 63.200 0.001 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517