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 1r1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.949 176.094 -0.241 0.000 1.182 1 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 2 H N 4.272 123.331 119.070 -0.018 0.000 2.718 2 H HA 0.616 5.171 4.556 -0.001 0.000 0.295 2 H C -0.765 174.544 175.328 -0.031 0.000 1.051 2 H CA -0.335 55.700 56.048 -0.023 0.000 1.260 2 H CB 1.763 31.514 29.762 -0.018 0.000 1.403 2 H HN 0.632 nan 8.280 nan 0.000 0.488 3 L N 3.381 124.640 121.223 0.060 0.000 2.312 3 L HA 0.189 4.528 4.340 -0.000 0.000 0.281 3 L C 1.249 178.136 176.870 0.028 0.000 1.070 3 L CA -0.688 54.160 54.840 0.012 0.000 0.805 3 L CB 1.297 43.327 42.059 -0.048 0.000 1.174 3 L HN 0.554 nan 8.230 nan 0.000 0.434 4 T N -0.355 114.203 114.554 0.007 0.000 2.813 4 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 4 T C -1.831 172.862 174.700 -0.012 0.000 1.036 4 T CA -1.385 60.714 62.100 -0.001 0.000 1.044 4 T CB 0.964 69.825 68.868 -0.011 0.000 0.993 4 T HN 0.346 nan 8.240 nan 0.000 0.535 5 P HA -0.112 nan 4.420 nan 0.000 0.216 5 P C 1.444 178.730 177.300 -0.023 0.000 1.153 5 P CA 1.298 64.388 63.100 -0.016 0.000 0.858 5 P CB 0.045 31.737 31.700 -0.013 0.000 0.789 6 E N -0.518 119.667 120.200 -0.024 0.000 2.106 6 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 6 E C 1.951 178.527 176.600 -0.040 0.000 0.984 6 E CA 0.905 57.289 56.400 -0.027 0.000 0.806 6 E CB -0.320 29.366 29.700 -0.024 0.000 0.750 6 E HN 0.447 nan 8.360 nan 0.000 0.458 7 E N 0.942 121.113 120.200 -0.047 0.000 2.106 7 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 7 E C 1.948 178.488 176.600 -0.100 0.000 0.984 7 E CA 0.817 57.173 56.400 -0.073 0.000 0.806 7 E CB 0.046 29.707 29.700 -0.066 0.000 0.750 7 E HN 0.148 nan 8.360 nan 0.000 0.458 8 K N 0.525 120.879 120.400 -0.077 0.000 2.057 8 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 8 K C 2.437 178.995 176.600 -0.070 0.000 1.049 8 K CA 1.157 57.393 56.287 -0.084 0.000 0.931 8 K CB -0.239 32.228 32.500 -0.055 0.000 0.714 8 K HN -0.066 nan 8.250 nan 0.000 0.440 9 S N 0.777 116.450 115.700 -0.046 0.000 2.359 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 9 S C 2.111 176.697 174.600 -0.023 0.000 1.035 9 S CA 1.382 59.567 58.200 -0.025 0.000 1.018 9 S CB -0.258 62.931 63.200 -0.018 0.000 0.876 9 S HN 0.388 nan 8.310 nan 0.000 0.448 10 A N 0.356 123.151 122.820 -0.040 0.000 1.972 10 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 10 A C 2.255 179.833 177.584 -0.010 0.000 1.169 10 A CA 1.792 53.812 52.037 -0.028 0.000 0.635 10 A CB -0.690 18.280 19.000 -0.050 0.000 0.810 10 A HN 0.477 nan 8.150 nan 0.000 0.446 11 V N -1.096 118.744 119.914 -0.123 0.000 2.379 11 V HA -0.126 3.993 4.120 -0.000 0.000 0.243 11 V C 2.654 178.772 176.094 0.040 0.000 1.035 11 V CA 2.170 64.323 62.300 -0.244 0.000 1.035 11 V CB -1.031 30.448 31.823 -0.574 0.000 0.673 11 V HN 0.550 nan 8.190 nan 0.000 0.457 12 T N 0.686 115.249 114.554 0.016 0.000 2.746 12 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 12 T C 2.082 176.874 174.700 0.152 0.000 1.039 12 T CA 1.559 63.719 62.100 0.100 0.000 1.142 12 T CB -0.409 68.482 68.868 0.039 0.000 0.866 12 T HN 0.528 nan 8.240 nan 0.000 0.444 13 A N 1.616 124.492 122.820 0.092 0.000 1.842 13 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 13 A C 2.328 179.957 177.584 0.075 0.000 1.206 13 A CA 1.422 53.502 52.037 0.071 0.000 0.630 13 A CB -1.113 17.909 19.000 0.035 0.000 0.839 13 A HN 0.442 nan 8.150 nan 0.000 0.447 14 L N -1.817 119.443 121.223 0.063 0.000 2.083 14 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 14 L C 2.618 179.513 176.870 0.042 0.000 1.083 14 L CA 1.330 56.096 54.840 -0.122 0.000 0.752 14 L CB -0.408 41.527 42.059 -0.207 0.000 0.899 14 L HN 0.786 nan 8.230 nan 0.000 0.433 15 W N 0.796 122.151 121.300 0.092 0.000 2.363 15 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 15 W C 1.969 178.555 176.519 0.111 0.000 1.212 15 W CA 1.460 58.894 57.345 0.149 0.000 1.260 15 W CB -0.200 29.379 29.460 0.199 0.000 1.131 15 W HN 0.200 nan 8.180 nan 0.000 0.530 16 G N 0.831 109.759 108.800 0.213 0.000 2.450 16 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 16 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 16 G C 1.347 176.267 174.900 0.035 0.000 1.130 16 G CA 0.740 45.907 45.100 0.111 0.000 0.760 16 G HN 0.230 nan 8.290 nan 0.000 0.557 17 K N -0.203 120.235 120.400 0.063 0.000 2.458 17 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 17 K C -0.010 176.687 176.600 0.160 0.000 1.024 17 K CA -0.341 56.022 56.287 0.126 0.000 1.108 17 K CB 0.916 33.544 32.500 0.213 0.000 0.846 17 K HN 0.118 nan 8.250 nan 0.000 0.518 18 V N 3.682 123.571 119.914 -0.041 0.000 2.498 18 V HA 0.010 4.130 4.120 -0.000 0.000 0.279 18 V C -0.095 175.833 176.094 -0.276 0.000 1.048 18 V CA -1.059 61.114 62.300 -0.211 0.000 0.967 18 V CB 0.876 32.325 31.823 -0.624 0.000 0.988 18 V HN 0.453 nan 8.190 nan 0.000 0.473 19 N N 5.533 124.057 118.700 -0.294 0.000 2.421 19 N HA -0.000 4.739 4.740 -0.000 0.000 0.260 19 N C 0.920 176.286 175.510 -0.240 0.000 1.173 19 N CA -0.143 52.770 53.050 -0.229 0.000 0.960 19 N CB 1.290 39.648 38.487 -0.215 0.000 1.273 19 N HN 0.576 nan 8.380 nan 0.000 0.497 20 V N -1.533 118.262 119.914 -0.198 0.000 3.140 20 V HA -0.159 3.960 4.120 -0.000 0.000 0.269 20 V C 0.403 176.439 176.094 -0.098 0.000 1.149 20 V CA 1.386 63.595 62.300 -0.152 0.000 1.162 20 V CB -0.412 31.356 31.823 -0.091 0.000 0.756 20 V HN 0.254 nan 8.190 nan 0.000 0.523 21 D N -0.235 120.105 120.400 -0.100 0.000 2.360 21 D HA 0.115 4.755 4.640 -0.000 0.000 0.210 21 D C 1.912 178.163 176.300 -0.081 0.000 1.047 21 D CA 0.537 54.494 54.000 -0.071 0.000 0.854 21 D CB 0.388 41.154 40.800 -0.058 0.000 0.936 21 D HN 0.600 nan 8.370 nan 0.000 0.514 22 E N -0.637 119.490 120.200 -0.122 0.000 2.441 22 E HA 0.081 4.431 4.350 -0.000 0.000 0.207 22 E C 2.157 178.667 176.600 -0.149 0.000 0.803 22 E CA 0.145 56.468 56.400 -0.127 0.000 1.240 22 E CB 0.212 29.823 29.700 -0.149 0.000 1.233 22 E HN 0.008 nan 8.360 nan 0.000 0.590 23 V N 1.829 121.615 119.914 -0.212 0.000 2.332 23 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 23 V C 2.392 178.415 176.094 -0.118 0.000 1.055 23 V CA 2.361 64.528 62.300 -0.221 0.000 1.038 23 V CB -1.137 30.502 31.823 -0.307 0.000 0.651 23 V HN 0.341 nan 8.190 nan 0.000 0.450 24 G N 0.016 108.774 108.800 -0.070 0.000 2.418 24 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 24 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 24 G C 1.594 176.497 174.900 0.005 0.000 1.158 24 G CA 0.890 45.991 45.100 0.000 0.000 0.771 24 G HN 0.600 nan 8.290 nan 0.000 0.545 25 G N 0.268 109.061 108.800 -0.012 0.000 2.448 25 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.218 25 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.218 25 G C 1.556 176.444 174.900 -0.019 0.000 1.135 25 G CA 1.180 46.280 45.100 -0.001 0.000 0.784 25 G HN 0.502 nan 8.290 nan 0.000 0.543 26 E N 1.035 121.211 120.200 -0.041 0.000 2.047 26 E HA 0.079 4.428 4.350 -0.000 0.000 0.191 26 E C 2.659 179.238 176.600 -0.034 0.000 0.987 26 E CA 1.415 57.788 56.400 -0.045 0.000 0.799 26 E CB -0.452 29.205 29.700 -0.072 0.000 0.752 26 E HN 0.236 nan 8.360 nan 0.000 0.449 27 A N 0.412 123.213 122.820 -0.032 0.000 1.898 27 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 27 A C 2.186 179.772 177.584 0.005 0.000 1.181 27 A CA 1.385 53.413 52.037 -0.015 0.000 0.620 27 A CB -0.773 18.217 19.000 -0.017 0.000 0.819 27 A HN 0.385 nan 8.150 nan 0.000 0.442 28 L N 0.134 121.363 121.223 0.009 0.000 2.046 28 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 28 L C 2.350 179.181 176.870 -0.065 0.000 1.077 28 L CA 2.271 57.103 54.840 -0.012 0.000 0.747 28 L CB -1.020 41.041 42.059 0.003 0.000 0.896 28 L HN 0.292 nan 8.230 nan 0.000 0.432 29 G N -0.833 107.938 108.800 -0.049 0.000 2.433 29 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.216 29 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.216 29 G C 1.759 176.619 174.900 -0.067 0.000 1.186 29 G CA 0.746 45.811 45.100 -0.057 0.000 0.779 29 G HN 0.368 nan 8.290 nan 0.000 0.543 30 R N -0.544 119.922 120.500 -0.056 0.000 2.105 30 R HA -0.033 4.306 4.340 -0.000 0.000 0.239 30 R C 2.515 178.759 176.300 -0.093 0.000 1.135 30 R CA 1.151 57.206 56.100 -0.075 0.000 0.967 30 R CB -0.496 29.770 30.300 -0.058 0.000 0.861 30 R HN 0.375 nan 8.270 nan 0.000 0.442 31 L N 1.070 122.273 121.223 -0.033 0.000 2.012 31 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 31 L C 1.933 178.761 176.870 -0.072 0.000 1.073 31 L CA 1.721 56.579 54.840 0.030 0.000 0.748 31 L CB -0.302 41.793 42.059 0.059 0.000 0.891 31 L HN 0.147 nan 8.230 nan 0.000 0.431 32 L N -1.741 119.420 121.223 -0.103 0.000 2.131 32 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 32 L C 2.307 179.097 176.870 -0.134 0.000 1.092 32 L CA 0.809 55.579 54.840 -0.116 0.000 0.759 32 L CB -0.569 41.417 42.059 -0.120 0.000 0.903 32 L HN 0.165 nan 8.230 nan 0.000 0.435 33 V N -1.243 118.585 119.914 -0.144 0.000 2.446 33 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 33 V C 2.266 178.215 176.094 -0.242 0.000 1.039 33 V CA 1.032 63.242 62.300 -0.151 0.000 1.045 33 V CB 0.280 32.032 31.823 -0.119 0.000 0.681 33 V HN 0.153 nan 8.190 nan 0.000 0.459 34 V N -1.351 118.339 119.914 -0.374 0.000 2.488 34 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 34 V C 0.785 176.306 176.094 -0.954 0.000 1.046 34 V CA 1.272 63.172 62.300 -0.668 0.000 1.053 34 V CB -0.517 30.792 31.823 -0.856 0.000 0.679 34 V HN 0.614 nan 8.190 nan 0.000 0.458 35 Y N -0.716 119.320 120.300 -0.441 0.000 2.747 35 Y HA 0.398 4.948 4.550 -0.000 0.000 0.362 35 Y C -1.751 173.589 175.900 -0.933 0.000 1.026 35 Y CA -3.088 54.389 58.100 -1.037 0.000 1.135 35 Y CB 0.133 37.773 38.460 -1.366 0.000 1.175 35 Y HN 0.176 nan 8.280 nan 0.000 0.643 36 P HA -0.263 nan 4.420 nan 0.000 0.219 36 P C 1.347 178.656 177.300 0.015 0.000 1.153 36 P CA 2.275 65.315 63.100 -0.100 0.000 0.865 36 P CB -0.077 31.642 31.700 0.031 0.000 0.788 37 W N 0.050 121.439 121.300 0.149 0.000 2.424 37 W HA -0.136 4.524 4.660 -0.000 0.000 0.264 37 W C 1.434 178.087 176.519 0.224 0.000 1.229 37 W CA 1.621 59.059 57.345 0.155 0.000 1.208 37 W CB -2.589 26.952 29.460 0.134 0.000 1.127 37 W HN -0.027 nan 8.180 nan 0.000 0.588 38 T N -1.711 112.814 114.554 -0.048 0.000 3.113 38 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 38 T C 1.447 176.378 174.700 0.385 0.000 1.143 38 T CA 1.198 63.401 62.100 0.172 0.000 1.090 38 T CB -0.461 68.400 68.868 -0.012 0.000 0.922 38 T HN 0.482 nan 8.240 nan 0.000 0.521 39 Q N 0.652 120.612 119.800 0.266 0.000 2.369 39 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 39 Q C 2.337 178.481 176.000 0.240 0.000 0.963 39 Q CA 0.549 56.520 55.803 0.280 0.000 0.894 39 Q CB -0.228 28.597 28.738 0.146 0.000 0.965 39 Q HN 0.586 nan 8.270 nan 0.000 0.475 40 R N 0.256 120.890 120.500 0.224 0.000 2.241 40 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 40 R C 0.572 176.765 176.300 -0.178 0.000 1.101 40 R CA 1.032 57.148 56.100 0.028 0.000 0.995 40 R CB 0.088 30.392 30.300 0.007 0.000 0.870 40 R HN 0.134 nan 8.270 nan 0.000 0.463 41 F N -0.974 118.833 119.950 -0.238 0.000 2.693 41 F HA 0.255 4.782 4.527 -0.001 0.000 0.303 41 F C -0.190 174.926 175.800 -1.140 0.000 1.097 41 F CA -0.100 57.518 58.000 -0.637 0.000 1.330 41 F CB 0.591 39.114 39.000 -0.795 0.000 1.067 41 F HN -0.085 nan 8.300 nan 0.000 0.565 42 F N -1.342 118.555 119.950 -0.088 0.000 2.671 42 F HA 0.261 4.788 4.527 -0.000 0.000 0.384 42 F C 1.223 176.949 175.800 -0.123 0.000 1.351 42 F CA -0.437 57.357 58.000 -0.344 0.000 1.151 42 F CB 0.054 38.642 39.000 -0.686 0.000 1.147 42 F HN -0.247 nan 8.300 nan 0.000 0.513 43 E N 0.612 120.839 120.200 0.045 0.000 2.333 43 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 43 E C 2.142 178.821 176.600 0.133 0.000 1.007 43 E CA 1.550 57.996 56.400 0.077 0.000 0.845 43 E CB 0.122 29.835 29.700 0.022 0.000 0.766 43 E HN 0.370 nan 8.360 nan 0.000 0.507 44 S N -1.073 114.739 115.700 0.187 0.000 2.496 44 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 44 S C 1.675 176.507 174.600 0.386 0.000 0.996 44 S CA -0.006 58.343 58.200 0.248 0.000 0.927 44 S CB -0.426 62.913 63.200 0.231 0.000 0.774 44 S HN 0.265 nan 8.310 nan 0.000 0.524 45 F N 2.644 122.657 119.950 0.105 0.000 2.546 45 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 45 F C 2.042 177.875 175.800 0.054 0.000 1.120 45 F CA 0.228 58.278 58.000 0.084 0.000 1.456 45 F CB -0.171 38.889 39.000 0.099 0.000 1.088 45 F HN 0.583 nan 8.300 nan 0.000 0.572 46 G N 0.235 109.172 108.800 0.228 0.000 2.601 46 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.224 46 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.224 46 G C -1.080 173.886 174.900 0.110 0.000 1.171 46 G CA -0.297 44.879 45.100 0.128 0.000 1.009 46 G HN 0.109 nan 8.290 nan 0.000 0.589 47 D N 1.694 122.141 120.400 0.079 0.000 2.359 47 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 47 D C 1.041 177.379 176.300 0.063 0.000 1.264 47 D CA 0.075 54.111 54.000 0.060 0.000 0.911 47 D CB -0.163 40.660 40.800 0.039 0.000 1.056 47 D HN 0.443 nan 8.370 nan 0.000 0.499 48 L N 3.017 124.278 121.223 0.064 0.000 3.218 48 L HA 0.105 4.445 4.340 -0.000 0.000 0.279 48 L C 1.759 178.649 176.870 0.034 0.000 1.287 48 L CA -0.229 54.642 54.840 0.051 0.000 1.024 48 L CB 0.243 42.342 42.059 0.066 0.000 1.409 48 L HN 0.287 nan 8.230 nan 0.000 0.580 49 S N -1.598 114.120 115.700 0.030 0.000 2.436 49 S HA 0.003 4.472 4.470 -0.000 0.000 0.228 49 S C 0.982 175.589 174.600 0.012 0.000 1.014 49 S CA 0.683 58.897 58.200 0.022 0.000 0.950 49 S CB -0.266 62.947 63.200 0.021 0.000 0.784 49 S HN 0.494 nan 8.310 nan 0.000 0.504 50 T N -2.820 111.739 114.554 0.007 0.000 2.864 50 T HA 0.539 4.888 4.350 -0.000 0.000 0.299 50 T C -2.632 172.062 174.700 -0.009 0.000 1.166 50 T CA -1.679 60.420 62.100 -0.002 0.000 1.007 50 T CB 1.838 70.706 68.868 -0.001 0.000 1.219 50 T HN -0.161 nan 8.240 nan 0.000 0.506 51 P HA -0.075 nan 4.420 nan 0.000 0.215 51 P C 0.760 178.048 177.300 -0.019 0.000 1.157 51 P CA 1.255 64.338 63.100 -0.027 0.000 0.868 51 P CB 0.045 31.724 31.700 -0.035 0.000 0.788 52 D N -0.088 120.303 120.400 -0.014 0.000 2.144 52 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 52 D C 2.118 178.415 176.300 -0.005 0.000 0.978 52 D CA 1.425 55.418 54.000 -0.010 0.000 0.833 52 D CB -0.605 40.190 40.800 -0.009 0.000 0.961 52 D HN 0.121 nan 8.370 nan 0.000 0.470 53 A N 0.221 123.041 122.820 -0.001 0.000 1.968 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 53 A C 2.441 180.032 177.584 0.012 0.000 1.169 53 A CA 0.765 52.806 52.037 0.007 0.000 0.638 53 A CB -0.330 18.677 19.000 0.011 0.000 0.812 53 A HN 0.133 nan 8.150 nan 0.000 0.446 54 V N -0.156 119.761 119.914 0.005 0.000 2.346 54 V HA -0.194 3.925 4.120 -0.000 0.000 0.244 54 V C 2.578 178.673 176.094 0.001 0.000 1.037 54 V CA 1.755 64.058 62.300 0.006 0.000 1.029 54 V CB -0.576 31.239 31.823 -0.013 0.000 0.663 54 V HN 0.468 nan 8.190 nan 0.000 0.454 55 M N 0.679 120.274 119.600 -0.009 0.000 2.213 55 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 55 M C 2.088 178.383 176.300 -0.008 0.000 1.062 55 M CA 1.835 57.128 55.300 -0.012 0.000 1.105 55 M CB -1.684 30.906 32.600 -0.017 0.000 1.385 55 M HN 0.417 nan 8.290 nan 0.000 0.417 56 G N -0.098 108.699 108.800 -0.005 0.000 3.042 56 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.212 56 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.212 56 G C 0.658 175.556 174.900 -0.003 0.000 1.166 56 G CA -0.282 44.814 45.100 -0.006 0.000 0.767 56 G HN 0.398 nan 8.290 nan 0.000 0.546 57 N N 1.130 119.834 118.700 0.007 0.000 2.468 57 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 57 N C -1.513 173.993 175.510 -0.008 0.000 1.199 57 N CA -1.135 51.922 53.050 0.012 0.000 0.928 57 N CB 2.008 40.524 38.487 0.048 0.000 1.059 57 N HN -0.109 nan 8.380 nan 0.000 0.467 58 P HA -0.081 nan 4.420 nan 0.000 0.216 58 P C 0.830 178.073 177.300 -0.096 0.000 1.153 58 P CA 1.566 64.634 63.100 -0.052 0.000 0.848 58 P CB 0.320 31.987 31.700 -0.054 0.000 0.787 59 K N -0.561 119.728 120.400 -0.185 0.000 2.097 59 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 59 K C 1.946 178.376 176.600 -0.284 0.000 1.049 59 K CA 1.159 57.184 56.287 -0.436 0.000 0.933 59 K CB -0.902 31.053 32.500 -0.908 0.000 0.717 59 K HN 0.034 nan 8.250 nan 0.000 0.442 60 V N 2.048 121.963 119.914 0.002 0.000 2.261 60 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 60 V C 2.438 178.599 176.094 0.112 0.000 1.047 60 V CA 1.807 64.221 62.300 0.191 0.000 1.015 60 V CB -0.438 31.456 31.823 0.117 0.000 0.642 60 V HN 0.337 nan 8.190 nan 0.000 0.446 61 K N 0.252 120.674 120.400 0.037 0.000 2.057 61 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 61 K C 2.183 178.799 176.600 0.027 0.000 1.049 61 K CA 1.583 57.881 56.287 0.018 0.000 0.931 61 K CB -0.344 32.151 32.500 -0.009 0.000 0.714 61 K HN 0.417 nan 8.250 nan 0.000 0.440 62 A N 0.279 123.108 122.820 0.015 0.000 1.877 62 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 62 A C 1.953 179.591 177.584 0.089 0.000 1.186 62 A CA 1.916 53.967 52.037 0.023 0.000 0.620 62 A CB -0.870 18.117 19.000 -0.022 0.000 0.822 62 A HN 0.541 nan 8.150 nan 0.000 0.443 63 H N -0.566 118.539 119.070 0.059 0.000 2.428 63 H HA 0.069 4.625 4.556 -0.001 0.000 0.296 63 H C 2.157 177.581 175.328 0.160 0.000 1.062 63 H CA 1.304 57.457 56.048 0.174 0.000 1.350 63 H CB -0.407 29.597 29.762 0.403 0.000 1.403 63 H HN 0.373 nan 8.280 nan 0.000 0.533 64 G N 0.283 109.156 108.800 0.121 0.000 2.422 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 64 G C 1.595 176.516 174.900 0.035 0.000 1.146 64 G CA 0.668 45.806 45.100 0.064 0.000 0.769 64 G HN 0.364 nan 8.290 nan 0.000 0.547 65 K N 0.290 120.703 120.400 0.022 0.000 2.097 65 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 65 K C 2.539 179.157 176.600 0.029 0.000 1.049 65 K CA 1.131 57.431 56.287 0.023 0.000 0.933 65 K CB -0.092 32.415 32.500 0.012 0.000 0.717 65 K HN 0.220 nan 8.250 nan 0.000 0.442 66 K N 0.505 120.893 120.400 -0.021 0.000 1.985 66 K HA -0.114 4.205 4.320 -0.000 0.000 0.210 66 K C 2.080 178.685 176.600 0.009 0.000 1.047 66 K CA 1.390 57.656 56.287 -0.035 0.000 0.932 66 K CB -0.264 32.154 32.500 -0.137 0.000 0.716 66 K HN -0.093 nan 8.250 nan 0.000 0.439 67 V N 1.880 121.784 119.914 -0.018 0.000 2.278 67 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 67 V C 2.264 178.516 176.094 0.263 0.000 1.062 67 V CA 1.785 64.153 62.300 0.114 0.000 1.038 67 V CB -0.517 31.398 31.823 0.153 0.000 0.646 67 V HN 0.280 nan 8.190 nan 0.000 0.447 68 L N 1.287 122.661 121.223 0.252 0.000 2.042 68 L HA -0.064 4.275 4.340 -0.000 0.000 0.210 68 L C 2.392 179.481 176.870 0.365 0.000 1.076 68 L CA 2.394 57.448 54.840 0.357 0.000 0.749 68 L CB -1.345 40.833 42.059 0.199 0.000 0.893 68 L HN 0.304 nan 8.230 nan 0.000 0.432 69 G N -1.292 107.636 108.800 0.212 0.000 2.450 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 69 G C 1.598 176.589 174.900 0.152 0.000 1.130 69 G CA 0.824 46.025 45.100 0.169 0.000 0.760 69 G HN 0.634 nan 8.290 nan 0.000 0.557 70 A N 0.200 123.104 122.820 0.140 0.000 1.898 70 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 70 A C 2.159 179.809 177.584 0.111 0.000 1.181 70 A CA 1.175 53.252 52.037 0.067 0.000 0.620 70 A CB -0.460 18.583 19.000 0.072 0.000 0.819 70 A HN 0.313 nan 8.150 nan 0.000 0.442 71 F N 0.747 120.824 119.950 0.211 0.000 2.128 71 F HA -0.129 4.398 4.527 -0.001 0.000 0.295 71 F C 2.838 178.650 175.800 0.021 0.000 1.100 71 F CA 1.657 59.744 58.000 0.146 0.000 1.260 71 F CB -0.253 38.830 39.000 0.137 0.000 1.009 71 F HN 0.150 nan 8.300 nan 0.000 0.476 72 S N -0.421 115.511 115.700 0.386 0.000 2.374 72 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 72 S C 1.817 176.495 174.600 0.130 0.000 1.037 72 S CA 1.628 60.016 58.200 0.314 0.000 1.024 72 S CB -0.477 63.033 63.200 0.518 0.000 0.861 72 S HN 0.411 nan 8.310 nan 0.000 0.456 73 D N 1.137 121.597 120.400 0.099 0.000 2.144 73 D HA -0.050 4.589 4.640 -0.000 0.000 0.200 73 D C 2.101 178.402 176.300 0.001 0.000 0.978 73 D CA 1.232 55.239 54.000 0.011 0.000 0.833 73 D CB -0.593 40.115 40.800 -0.154 0.000 0.961 73 D HN 0.422 nan 8.370 nan 0.000 0.470 74 G N 0.880 109.685 108.800 0.008 0.000 2.418 74 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 74 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 74 G C 1.981 176.933 174.900 0.087 0.000 1.158 74 G CA 0.424 45.612 45.100 0.146 0.000 0.771 74 G HN 0.330 nan 8.290 nan 0.000 0.545 75 L N 0.629 121.843 121.223 -0.015 0.000 2.083 75 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 75 L C 3.307 180.132 176.870 -0.074 0.000 1.083 75 L CA 0.943 55.710 54.840 -0.122 0.000 0.752 75 L CB -0.380 41.479 42.059 -0.332 0.000 0.899 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 A N -1.061 121.758 122.820 -0.001 0.000 2.121 76 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 76 A C 0.258 177.620 177.584 -0.370 0.000 1.154 76 A CA 1.034 53.013 52.037 -0.097 0.000 0.679 76 A CB -0.560 18.457 19.000 0.029 0.000 0.795 76 A HN 0.553 nan 8.150 nan 0.000 0.458 77 H N -1.485 117.536 119.070 -0.082 0.000 2.514 77 H HA 0.407 4.963 4.556 -0.001 0.000 0.226 77 H C 0.586 175.869 175.328 -0.075 0.000 1.421 77 H CA -0.530 55.468 56.048 -0.083 0.000 1.394 77 H CB 0.039 29.739 29.762 -0.103 0.000 1.701 77 H HN 0.155 nan 8.280 nan 0.000 0.515 78 L N -0.220 120.987 121.223 -0.025 0.000 2.072 78 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 78 L C 1.278 178.067 176.870 -0.136 0.000 1.079 78 L CA 1.062 55.861 54.840 -0.068 0.000 0.752 78 L CB 0.065 42.059 42.059 -0.109 0.000 0.906 78 L HN 0.477 nan 8.230 nan 0.000 0.436 79 D N 0.191 120.486 120.400 -0.176 0.000 2.403 79 D HA -0.121 4.519 4.640 -0.000 0.000 0.227 79 D C 0.314 176.534 176.300 -0.134 0.000 0.995 79 D CA 0.810 54.652 54.000 -0.265 0.000 0.928 79 D CB -0.260 40.439 40.800 -0.169 0.000 0.887 79 D HN 0.245 nan 8.370 nan 0.000 0.529 80 N N 0.137 118.800 118.700 -0.062 0.000 2.785 80 N HA 0.065 4.804 4.740 -0.000 0.000 0.224 80 N C 0.364 175.875 175.510 0.001 0.000 1.448 80 N CA -0.090 52.944 53.050 -0.027 0.000 0.748 80 N CB 0.098 38.581 38.487 -0.006 0.000 1.385 80 N HN -0.163 nan 8.380 nan 0.000 0.538 81 L N 0.403 121.635 121.223 0.016 0.000 2.270 81 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 81 L C 2.286 179.228 176.870 0.119 0.000 1.104 81 L CA 0.626 55.541 54.840 0.125 0.000 0.804 81 L CB -0.097 42.023 42.059 0.102 0.000 0.937 81 L HN 0.430 nan 8.230 nan 0.000 0.450 82 K N 0.790 121.178 120.400 -0.020 0.000 1.978 82 K HA -0.155 4.164 4.320 -0.000 0.000 0.214 82 K C 2.071 178.618 176.600 -0.089 0.000 1.049 82 K CA 1.750 57.974 56.287 -0.105 0.000 0.939 82 K CB -0.516 31.850 32.500 -0.223 0.000 0.721 82 K HN 0.214 nan 8.250 nan 0.000 0.441 83 G N -0.339 108.404 108.800 -0.095 0.000 2.442 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 83 G C 1.401 176.215 174.900 -0.143 0.000 1.141 83 G CA 1.489 46.528 45.100 -0.101 0.000 0.763 83 G HN 0.418 nan 8.290 nan 0.000 0.554 84 T N 0.861 115.302 114.554 -0.187 0.000 2.674 84 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 84 T C 1.766 176.190 174.700 -0.459 0.000 1.039 84 T CA 0.981 62.847 62.100 -0.390 0.000 1.150 84 T CB -0.306 68.254 68.868 -0.513 0.000 0.864 84 T HN 0.263 nan 8.240 nan 0.000 0.427 85 F N 1.108 120.943 119.950 -0.192 0.000 2.773 85 F HA 0.458 4.985 4.527 -0.000 0.000 0.304 85 F C 2.148 177.850 175.800 -0.163 0.000 1.129 85 F CA -0.386 57.496 58.000 -0.197 0.000 1.378 85 F CB -0.634 38.215 39.000 -0.251 0.000 1.095 85 F HN 0.099 nan 8.300 nan 0.000 0.565 86 A N 0.330 123.138 122.820 -0.020 0.000 1.881 86 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 86 A C 2.348 179.920 177.584 -0.019 0.000 1.215 86 A CA 2.781 54.805 52.037 -0.022 0.000 0.648 86 A CB -1.295 17.681 19.000 -0.041 0.000 0.832 86 A HN 0.330 nan 8.150 nan 0.000 0.455 87 T N 0.129 114.660 114.554 -0.037 0.000 2.788 87 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 87 T C 1.725 176.427 174.700 0.003 0.000 1.044 87 T CA 1.418 63.502 62.100 -0.026 0.000 1.139 87 T CB -0.332 68.511 68.868 -0.043 0.000 0.867 87 T HN 0.350 nan 8.240 nan 0.000 0.454 88 L N 0.783 122.025 121.223 0.033 0.000 2.376 88 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 88 L C 2.712 179.672 176.870 0.151 0.000 1.133 88 L CA 0.582 55.502 54.840 0.134 0.000 0.816 88 L CB -0.315 41.840 42.059 0.161 0.000 0.933 88 L HN 0.268 nan 8.230 nan 0.000 0.449 89 S N -0.651 115.053 115.700 0.007 0.000 2.395 89 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 89 S C 1.953 176.511 174.600 -0.070 0.000 1.027 89 S CA 0.748 58.897 58.200 -0.086 0.000 0.965 89 S CB 0.004 63.139 63.200 -0.107 0.000 0.812 89 S HN 0.354 nan 8.310 nan 0.000 0.482 90 E N 0.806 120.981 120.200 -0.041 0.000 2.072 90 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 90 E C 2.111 178.676 176.600 -0.058 0.000 0.985 90 E CA 1.077 57.447 56.400 -0.050 0.000 0.801 90 E CB -0.302 29.378 29.700 -0.032 0.000 0.750 90 E HN 0.506 nan 8.360 nan 0.000 0.452 91 L N 0.632 121.830 121.223 -0.043 0.000 2.005 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 91 L C 2.041 178.837 176.870 -0.124 0.000 1.072 91 L CA 2.129 56.912 54.840 -0.096 0.000 0.744 91 L CB -0.987 40.999 42.059 -0.121 0.000 0.895 91 L HN 0.105 nan 8.230 nan 0.000 0.433 92 H N -1.670 117.385 119.070 -0.024 0.000 2.423 92 H HA -0.061 4.495 4.556 -0.001 0.000 0.297 92 H C 2.148 177.524 175.328 0.079 0.000 1.075 92 H CA 1.799 57.888 56.048 0.068 0.000 1.342 92 H CB -0.222 29.581 29.762 0.068 0.000 1.395 92 H HN 0.426 nan 8.280 nan 0.000 0.530 93 C N -0.323 118.987 119.300 0.017 0.000 2.684 93 C HA -0.003 4.457 4.460 -0.000 0.000 0.283 93 C C 2.209 177.144 174.990 -0.093 0.000 1.346 93 C CA 0.310 59.248 59.018 -0.133 0.000 1.707 93 C CB -0.058 27.365 27.740 -0.528 0.000 2.137 93 C HN 0.579 nan 8.230 nan 0.000 0.544 94 D N 0.983 121.300 120.400 -0.138 0.000 2.183 94 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 94 D C 2.062 178.126 176.300 -0.394 0.000 0.969 94 D CA 1.130 55.025 54.000 -0.174 0.000 0.842 94 D CB -0.223 40.540 40.800 -0.060 0.000 0.957 94 D HN 0.561 nan 8.370 nan 0.000 0.484 95 K N -0.042 120.179 120.400 -0.299 0.000 2.108 95 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 95 K C 2.315 178.737 176.600 -0.297 0.000 1.036 95 K CA 0.161 56.298 56.287 -0.250 0.000 0.965 95 K CB 0.094 32.521 32.500 -0.122 0.000 0.804 95 K HN 0.006 nan 8.250 nan 0.000 0.454 96 L N 0.315 121.436 121.223 -0.171 0.000 2.109 96 L HA -0.046 4.293 4.340 -0.000 0.000 0.207 96 L C 0.006 176.999 176.870 0.204 0.000 1.086 96 L CA 0.587 55.450 54.840 0.038 0.000 0.760 96 L CB -0.573 41.559 42.059 0.120 0.000 0.910 96 L HN 0.417 nan 8.230 nan 0.000 0.437 97 H N -0.984 118.250 119.070 0.273 0.000 2.819 97 H HA -0.096 4.460 4.556 -0.000 0.000 0.323 97 H C -0.232 175.344 175.328 0.413 0.000 1.243 97 H CA 0.044 56.285 56.048 0.321 0.000 1.163 97 H CB -2.164 27.720 29.762 0.202 0.000 1.493 97 H HN 0.037 nan 8.280 nan 0.000 0.434 98 V N 1.914 122.112 119.914 0.474 0.000 2.485 98 V HA -0.053 4.067 4.120 -0.000 0.000 0.287 98 V C 1.256 177.427 176.094 0.129 0.000 1.022 98 V CA -0.076 62.349 62.300 0.209 0.000 1.067 98 V CB 0.652 32.471 31.823 -0.007 0.000 0.967 98 V HN 0.319 nan 8.190 nan 0.000 0.479 99 D N 6.602 127.086 120.400 0.140 0.000 2.730 99 D HA -0.011 4.628 4.640 -0.000 0.000 0.225 99 D C -2.169 174.046 176.300 -0.141 0.000 1.107 99 D CA -0.165 53.852 54.000 0.029 0.000 0.837 99 D CB 0.495 41.342 40.800 0.077 0.000 1.171 99 D HN 0.366 nan 8.370 nan 0.000 0.498 100 P HA -0.004 nan 4.420 nan 0.000 0.267 100 P C 0.373 177.575 177.300 -0.163 0.000 1.200 100 P CA 0.403 63.384 63.100 -0.199 0.000 0.772 100 P CB 0.620 32.170 31.700 -0.250 0.000 0.855 101 E N -0.157 119.956 120.200 -0.145 0.000 4.252 101 E HA -0.232 4.118 4.350 -0.000 0.000 0.373 101 E C 1.166 177.689 176.600 -0.128 0.000 0.570 101 E CA 0.573 56.917 56.400 -0.093 0.000 1.570 101 E CB -1.437 28.222 29.700 -0.068 0.000 1.887 101 E HN 0.450 nan 8.360 nan 0.000 0.407 102 N N 0.115 118.665 118.700 -0.250 0.000 2.166 102 N HA -0.110 4.629 4.740 -0.000 0.000 0.186 102 N C 1.395 176.829 175.510 -0.126 0.000 1.019 102 N CA 1.531 54.455 53.050 -0.209 0.000 0.856 102 N CB -0.332 37.988 38.487 -0.278 0.000 0.993 102 N HN 0.200 nan 8.380 nan 0.000 0.426 103 F N 1.205 121.157 119.950 0.003 0.000 2.216 103 F HA -0.000 4.526 4.527 -0.001 0.000 0.300 103 F C 2.317 178.121 175.800 0.007 0.000 1.085 103 F CA 0.654 58.640 58.000 -0.023 0.000 1.326 103 F CB -0.574 38.385 39.000 -0.069 0.000 1.027 103 F HN -0.014 nan 8.300 nan 0.000 0.497 104 R N 0.007 120.603 120.500 0.159 0.000 2.115 104 R HA -0.017 4.322 4.340 -0.000 0.000 0.226 104 R C 2.231 178.568 176.300 0.062 0.000 1.100 104 R CA 0.705 56.871 56.100 0.111 0.000 0.980 104 R CB -0.480 29.868 30.300 0.080 0.000 0.875 104 R HN 0.310 nan 8.270 nan 0.000 0.445 105 L N 0.408 121.619 121.223 -0.020 0.000 1.989 105 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 105 L C 2.369 179.248 176.870 0.015 0.000 1.071 105 L CA 0.993 55.757 54.840 -0.126 0.000 0.749 105 L CB -0.495 41.308 42.059 -0.427 0.000 0.890 105 L HN 0.202 nan 8.230 nan 0.000 0.431 106 L N 0.343 121.608 121.223 0.070 0.000 2.083 106 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 106 L C 2.339 179.296 176.870 0.145 0.000 1.083 106 L CA 2.086 57.007 54.840 0.134 0.000 0.752 106 L CB -1.097 41.072 42.059 0.183 0.000 0.899 106 L HN 0.158 nan 8.230 nan 0.000 0.433 107 G N -0.947 107.962 108.800 0.183 0.000 2.421 107 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 107 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 107 G C 1.447 176.402 174.900 0.091 0.000 1.171 107 G CA 0.951 46.155 45.100 0.173 0.000 0.775 107 G HN 0.577 nan 8.290 nan 0.000 0.543 108 N N -0.182 118.580 118.700 0.103 0.000 2.309 108 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 108 N C 2.106 177.671 175.510 0.091 0.000 1.018 108 N CA 0.608 53.718 53.050 0.101 0.000 0.876 108 N CB 0.050 38.600 38.487 0.105 0.000 0.972 108 N HN 0.191 nan 8.380 nan 0.000 0.434 109 V N 1.553 121.525 119.914 0.098 0.000 2.488 109 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 109 V C 2.172 178.270 176.094 0.006 0.000 1.046 109 V CA 0.910 63.258 62.300 0.080 0.000 1.053 109 V CB -0.365 31.528 31.823 0.117 0.000 0.679 109 V HN 0.371 nan 8.190 nan 0.000 0.458 110 L N -0.063 121.147 121.223 -0.022 0.000 1.989 110 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 110 L C 2.489 179.276 176.870 -0.138 0.000 1.071 110 L CA 1.838 56.610 54.840 -0.113 0.000 0.749 110 L CB -0.233 41.676 42.059 -0.250 0.000 0.890 110 L HN 0.185 nan 8.230 nan 0.000 0.431 111 V N -0.552 119.315 119.914 -0.079 0.000 2.380 111 V HA -0.381 3.738 4.120 -0.000 0.000 0.251 111 V C 2.621 178.628 176.094 -0.146 0.000 1.063 111 V CA 2.036 64.293 62.300 -0.073 0.000 1.055 111 V CB -0.652 31.247 31.823 0.126 0.000 0.657 111 V HN 0.628 nan 8.190 nan 0.000 0.455 112 C N -1.052 118.214 119.300 -0.056 0.000 2.440 112 C HA -0.065 4.394 4.460 -0.000 0.000 0.278 112 C C 2.713 177.653 174.990 -0.083 0.000 1.295 112 C CA 0.658 59.648 59.018 -0.048 0.000 1.738 112 C CB -0.701 27.033 27.740 -0.009 0.000 1.987 112 C HN 0.451 nan 8.230 nan 0.000 0.492 113 V N 0.887 120.742 119.914 -0.098 0.000 2.358 113 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 113 V C 2.318 178.314 176.094 -0.164 0.000 1.047 113 V CA 1.682 63.932 62.300 -0.084 0.000 1.035 113 V CB -0.543 31.219 31.823 -0.101 0.000 0.658 113 V HN 0.549 nan 8.190 nan 0.000 0.452 114 L N -0.001 121.032 121.223 -0.316 0.000 2.046 114 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 114 L C 2.741 179.320 176.870 -0.485 0.000 1.077 114 L CA 1.607 56.187 54.840 -0.434 0.000 0.747 114 L CB -0.804 40.755 42.059 -0.834 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -0.965 121.465 122.820 -0.650 0.000 1.877 115 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 115 A C 2.219 179.810 177.584 0.012 0.000 1.186 115 A CA 1.782 53.669 52.037 -0.250 0.000 0.620 115 A CB -1.027 17.962 19.000 -0.019 0.000 0.822 115 A HN 0.539 nan 8.150 nan 0.000 0.443 116 H N -2.151 116.851 119.070 -0.115 0.000 2.319 116 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 116 H C 2.203 177.466 175.328 -0.109 0.000 1.092 116 H CA 2.035 58.033 56.048 -0.083 0.000 1.302 116 H CB -0.089 29.624 29.762 -0.082 0.000 1.373 116 H HN 0.722 nan 8.280 nan 0.000 0.497 117 H N -0.632 118.242 119.070 -0.327 0.000 2.363 117 H HA -0.086 4.470 4.556 -0.001 0.000 0.301 117 H C 1.637 176.617 175.328 -0.581 0.000 1.074 117 H CA 2.094 57.799 56.048 -0.572 0.000 1.354 117 H CB -0.190 29.135 29.762 -0.729 0.000 1.397 117 H HN 0.287 nan 8.280 nan 0.000 0.516 118 F N -0.413 119.478 119.950 -0.099 0.000 2.698 118 F HA 0.182 4.708 4.527 -0.001 0.000 0.295 118 F C 2.144 177.938 175.800 -0.010 0.000 1.124 118 F CA 0.418 58.380 58.000 -0.063 0.000 1.426 118 F CB -0.030 39.006 39.000 0.060 0.000 1.120 118 F HN 0.470 nan 8.300 nan 0.000 0.583 119 G N 1.092 109.982 108.800 0.149 0.000 2.629 119 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.313 119 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.313 119 G C 1.263 176.273 174.900 0.183 0.000 1.217 119 G CA 0.827 46.008 45.100 0.135 0.000 0.994 119 G HN 0.273 nan 8.290 nan 0.000 0.549 120 K N 0.459 120.936 120.400 0.128 0.000 2.113 120 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 120 K C 2.505 179.188 176.600 0.138 0.000 1.047 120 K CA 2.062 58.417 56.287 0.114 0.000 0.928 120 K CB -0.268 32.277 32.500 0.075 0.000 0.716 120 K HN 0.620 nan 8.250 nan 0.000 0.446 121 E N -0.633 119.671 120.200 0.174 0.000 2.160 121 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 121 E C 0.023 176.740 176.600 0.195 0.000 0.991 121 E CA 0.490 56.989 56.400 0.166 0.000 0.810 121 E CB -0.001 29.816 29.700 0.194 0.000 0.742 121 E HN 0.139 nan 8.360 nan 0.000 0.466 122 F N 2.443 122.451 119.950 0.097 0.000 2.605 122 F HA 0.039 4.565 4.527 -0.001 0.000 0.352 122 F C 0.369 176.213 175.800 0.072 0.000 1.236 122 F CA -0.365 57.684 58.000 0.082 0.000 1.267 122 F CB -0.436 38.636 39.000 0.120 0.000 1.632 122 F HN -0.220 nan 8.300 nan 0.000 0.639 123 T N 2.093 116.609 114.554 -0.063 0.000 2.856 123 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 123 T C -1.590 173.013 174.700 -0.162 0.000 1.062 123 T CA -1.399 60.659 62.100 -0.070 0.000 1.083 123 T CB 1.077 69.917 68.868 -0.047 0.000 0.984 123 T HN 0.179 nan 8.240 nan 0.000 0.542 124 P HA -0.091 nan 4.420 nan 0.000 0.216 124 P C -1.144 176.086 177.300 -0.117 0.000 1.157 124 P CA 1.487 64.539 63.100 -0.080 0.000 0.880 124 P CB -1.061 30.621 31.700 -0.030 0.000 0.791 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.612 178.834 177.300 -0.130 0.000 1.150 125 P CA 1.268 64.315 63.100 -0.088 0.000 0.832 125 P CB -0.391 31.274 31.700 -0.059 0.000 0.787 126 V N 0.806 120.602 119.914 -0.198 0.000 2.358 126 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 126 V C 3.062 178.932 176.094 -0.373 0.000 1.047 126 V CA 1.899 64.056 62.300 -0.239 0.000 1.035 126 V CB -1.311 30.345 31.823 -0.279 0.000 0.658 126 V HN 0.167 nan 8.190 nan 0.000 0.452 127 Q N 0.030 119.423 119.800 -0.679 0.000 2.084 127 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 127 Q C 2.286 178.240 176.000 -0.076 0.000 0.978 127 Q CA 2.070 57.537 55.803 -0.560 0.000 0.844 127 Q CB -0.283 28.245 28.738 -0.349 0.000 0.898 127 Q HN 0.618 nan 8.270 nan 0.000 0.426 128 A N 0.919 123.692 122.820 -0.079 0.000 1.917 128 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 128 A C 2.296 179.877 177.584 -0.006 0.000 1.182 128 A CA 1.948 53.974 52.037 -0.017 0.000 0.633 128 A CB -1.021 17.961 19.000 -0.030 0.000 0.819 128 A HN 0.584 nan 8.150 nan 0.000 0.448 129 A N -1.911 120.883 122.820 -0.045 0.000 1.933 129 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 129 A C 2.061 179.579 177.584 -0.111 0.000 1.175 129 A CA 1.565 53.543 52.037 -0.099 0.000 0.628 129 A CB -0.690 18.207 19.000 -0.172 0.000 0.814 129 A HN 0.599 nan 8.150 nan 0.000 0.444 130 Y N -0.129 120.181 120.300 0.017 0.000 2.395 130 Y HA -0.101 4.449 4.550 -0.001 0.000 0.293 130 Y C 2.683 178.634 175.900 0.086 0.000 1.123 130 Y CA 1.356 59.508 58.100 0.088 0.000 1.227 130 Y CB 0.051 38.655 38.460 0.239 0.000 1.012 130 Y HN 0.301 nan 8.280 nan 0.000 0.552 131 Q N 0.540 120.465 119.800 0.209 0.000 2.167 131 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 131 Q C 1.861 177.921 176.000 0.100 0.000 0.970 131 Q CA 1.117 57.011 55.803 0.151 0.000 0.855 131 Q CB -0.138 28.667 28.738 0.113 0.000 0.911 131 Q HN 0.522 nan 8.270 nan 0.000 0.438 132 K N 0.167 120.603 120.400 0.061 0.000 2.025 132 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 132 K C 2.272 178.888 176.600 0.027 0.000 1.049 132 K CA 1.074 57.378 56.287 0.029 0.000 0.933 132 K CB -0.328 32.170 32.500 -0.003 0.000 0.714 132 K HN 0.020 nan 8.250 nan 0.000 0.438 133 V N 1.744 121.669 119.914 0.018 0.000 2.255 133 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 133 V C 2.505 178.666 176.094 0.112 0.000 1.051 133 V CA 1.603 63.920 62.300 0.029 0.000 1.018 133 V CB -0.554 31.264 31.823 -0.009 0.000 0.641 133 V HN 0.050 nan 8.190 nan 0.000 0.445 134 V N 0.098 120.128 119.914 0.194 0.000 2.324 134 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 134 V C 2.639 178.810 176.094 0.128 0.000 1.060 134 V CA 2.268 64.719 62.300 0.253 0.000 1.042 134 V CB -0.929 31.026 31.823 0.221 0.000 0.650 134 V HN 0.592 nan 8.190 nan 0.000 0.450 135 A N -0.252 122.618 122.820 0.085 0.000 1.968 135 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 135 A C 2.361 179.947 177.584 0.004 0.000 1.169 135 A CA 1.576 53.644 52.037 0.051 0.000 0.638 135 A CB -0.914 18.118 19.000 0.053 0.000 0.812 135 A HN 0.533 nan 8.150 nan 0.000 0.446 136 G N -0.480 108.310 108.800 -0.018 0.000 2.402 136 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 136 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 136 G C 1.463 176.258 174.900 -0.176 0.000 1.162 136 G CA 1.241 46.304 45.100 -0.062 0.000 0.777 136 G HN 0.296 nan 8.290 nan 0.000 0.539 137 V N 1.468 121.222 119.914 -0.267 0.000 2.379 137 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 137 V C 3.289 179.020 176.094 -0.604 0.000 1.044 137 V CA 1.853 63.743 62.300 -0.682 0.000 1.036 137 V CB -0.759 30.599 31.823 -0.775 0.000 0.664 137 V HN 0.446 nan 8.190 nan 0.000 0.453 138 A N 0.179 122.837 122.820 -0.271 0.000 1.933 138 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 138 A C 2.209 179.747 177.584 -0.078 0.000 1.175 138 A CA 2.007 53.966 52.037 -0.130 0.000 0.628 138 A CB -0.782 18.264 19.000 0.076 0.000 0.814 138 A HN 0.616 nan 8.150 nan 0.000 0.444 139 N N 0.191 118.862 118.700 -0.049 0.000 2.142 139 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 139 N C 1.950 177.430 175.510 -0.050 0.000 1.023 139 N CA 1.278 54.364 53.050 0.060 0.000 0.852 139 N CB -0.174 38.371 38.487 0.096 0.000 0.998 139 N HN 0.368 nan 8.380 nan 0.000 0.424 140 A N 1.283 123.987 122.820 -0.194 0.000 1.898 140 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 140 A C 2.079 179.480 177.584 -0.304 0.000 1.181 140 A CA 0.734 52.630 52.037 -0.234 0.000 0.620 140 A CB -0.707 18.140 19.000 -0.255 0.000 0.819 140 A HN 0.340 nan 8.150 nan 0.000 0.442 141 L N -0.851 120.066 121.223 -0.510 0.000 2.362 141 L HA 0.071 4.410 4.340 -0.000 0.000 0.219 141 L C 2.011 178.566 176.870 -0.525 0.000 1.134 141 L CA 1.521 55.973 54.840 -0.647 0.000 0.807 141 L CB -0.277 41.089 42.059 -1.156 0.000 0.927 141 L HN 0.326 nan 8.230 nan 0.000 0.447 142 A N -2.934 119.713 122.820 -0.287 0.000 2.545 142 A HA 0.072 4.392 4.320 -0.000 0.000 0.277 142 A C 1.493 178.843 177.584 -0.389 0.000 1.301 142 A CA -0.077 51.889 52.037 -0.117 0.000 0.935 142 A CB -0.896 18.303 19.000 0.333 0.000 1.093 142 A HN 0.507 nan 8.150 nan 0.000 0.519 143 H N 0.886 119.611 119.070 -0.574 0.000 2.489 143 H HA 0.017 4.572 4.556 -0.000 0.000 0.293 143 H C 1.547 176.677 175.328 -0.331 0.000 1.066 143 H CA 1.698 57.340 56.048 -0.677 0.000 1.305 143 H CB 0.257 29.809 29.762 -0.350 0.000 1.386 143 H HN 0.310 nan 8.280 nan 0.000 0.551 144 K N -0.257 119.934 120.400 -0.350 0.000 2.432 144 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 144 K C 0.366 176.923 176.600 -0.071 0.000 1.038 144 K CA 0.464 56.598 56.287 -0.255 0.000 0.986 144 K CB 0.253 32.611 32.500 -0.237 0.000 0.782 144 K HN 0.452 nan 8.250 nan 0.000 0.485 145 Y N -0.042 120.249 120.300 -0.014 0.000 2.457 145 Y HA 0.174 4.724 4.550 -0.000 0.000 0.263 145 Y C 0.925 176.939 175.900 0.190 0.000 1.164 145 Y CA -0.630 57.529 58.100 0.099 0.000 1.274 145 Y CB -0.382 38.174 38.460 0.159 0.000 1.097 145 Y HN 0.075 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.095 119.070 0.042 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 146 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496