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 3hhq_1_P DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKXSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.604 176.600 0.007 0.000 0.988 7 K CA 0.000 56.292 56.287 0.009 0.000 0.838 7 K CB 0.000 32.509 32.500 0.014 0.000 1.064 8 V N 2.394 122.307 119.914 -0.003 0.000 2.638 8 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 8 V C -0.942 175.132 176.094 -0.034 0.000 1.052 8 V CA -0.967 61.328 62.300 -0.008 0.000 0.885 8 V CB 1.695 33.518 31.823 0.000 0.000 0.999 8 V HN 0.898 nan 8.190 nan 0.000 0.424 9 L N 5.952 127.134 121.223 -0.068 0.000 2.280 9 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 9 L C -0.157 176.671 176.870 -0.070 0.000 1.023 9 L CA 0.057 54.821 54.840 -0.127 0.000 0.819 9 L CB 0.951 42.816 42.059 -0.322 0.000 1.212 9 L HN 0.540 nan 8.230 nan 0.000 0.420 10 K N 6.743 127.136 120.400 -0.013 0.000 2.211 10 K HA 0.524 4.844 4.320 -0.000 0.000 0.275 10 K C -0.985 175.652 176.600 0.063 0.000 1.024 10 K CA -0.547 55.754 56.287 0.022 0.000 0.887 10 K CB 1.356 33.875 32.500 0.031 0.000 1.084 10 K HN 0.508 nan 8.250 nan 0.000 0.463 11 I N 2.888 123.488 120.570 0.050 0.000 2.404 11 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 11 I C -0.121 176.026 176.117 0.051 0.000 0.992 11 I CA -0.548 60.800 61.300 0.080 0.000 1.149 11 I CB 1.577 39.615 38.000 0.064 0.000 1.315 11 I HN 0.639 nan 8.210 nan 0.000 0.446 12 Q N 6.307 126.135 119.800 0.048 0.000 2.316 12 Q HA 0.539 4.879 4.340 -0.000 0.000 0.264 12 Q C -1.644 174.367 176.000 0.018 0.000 0.987 12 Q CA -0.705 55.108 55.803 0.016 0.000 0.852 12 Q CB 2.070 30.801 28.738 -0.010 0.000 1.287 12 Q HN 0.601 nan 8.270 nan 0.000 0.448 13 L N 5.174 126.404 121.223 0.011 0.000 2.255 13 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 13 L C 0.923 177.792 176.870 -0.001 0.000 1.046 13 L CA -0.251 54.595 54.840 0.010 0.000 0.816 13 L CB 0.893 42.956 42.059 0.006 0.000 1.197 13 L HN 0.678 nan 8.230 nan 0.000 0.427 14 R N 0.965 121.463 120.500 -0.003 0.000 2.276 14 R HA 0.067 4.406 4.340 -0.000 0.000 0.196 14 R C 0.373 176.668 176.300 -0.009 0.000 0.961 14 R CA 0.253 56.346 56.100 -0.012 0.000 1.024 14 R CB 0.196 30.485 30.300 -0.020 0.000 0.940 14 R HN 0.725 nan 8.270 nan 0.000 0.480 15 S N -2.206 113.492 115.700 -0.004 0.000 2.688 15 S HA 0.527 4.997 4.470 -0.000 0.000 0.275 15 S C 0.372 174.968 174.600 -0.006 0.000 1.175 15 S CA -0.502 57.695 58.200 -0.006 0.000 0.818 15 S CB 1.408 64.605 63.200 -0.004 0.000 1.157 15 S HN -0.051 nan 8.310 nan 0.000 0.482 16 A N 0.863 123.678 122.820 -0.008 0.000 2.121 16 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 16 A C 1.916 179.492 177.584 -0.014 0.000 1.154 16 A CA 1.590 53.620 52.037 -0.012 0.000 0.679 16 A CB -1.179 17.814 19.000 -0.012 0.000 0.795 16 A HN 0.791 nan 8.150 nan 0.000 0.458 17 S N -0.371 115.324 115.700 -0.008 0.000 2.481 17 S HA 0.297 4.767 4.470 -0.000 0.000 0.231 17 S C 1.105 175.704 174.600 -0.002 0.000 0.996 17 S CA 0.405 58.602 58.200 -0.005 0.000 0.942 17 S CB -0.333 62.868 63.200 0.002 0.000 0.768 17 S HN 0.737 nan 8.310 nan 0.000 0.520 18 A N 1.512 124.331 122.820 -0.001 0.000 2.371 18 A HA 0.524 4.844 4.320 -0.000 0.000 0.257 18 A C 0.207 177.775 177.584 -0.026 0.000 1.089 18 A CA -0.081 51.961 52.037 0.009 0.000 0.794 18 A CB 0.296 19.307 19.000 0.018 0.000 1.029 18 A HN 0.221 nan 8.150 nan 0.000 0.488 19 T N 1.661 116.194 114.554 -0.035 0.000 2.807 19 T HA 0.418 4.768 4.350 -0.000 0.000 0.279 19 T C -0.072 174.591 174.700 -0.061 0.000 0.993 19 T CA -0.454 61.545 62.100 -0.168 0.000 0.970 19 T CB 1.248 69.788 68.868 -0.546 0.000 0.950 19 T HN 0.470 nan 8.240 nan 0.000 0.441 20 V N 5.892 125.772 119.914 -0.057 0.000 2.557 20 V HA 0.071 4.191 4.120 -0.000 0.000 0.301 20 V C -1.843 174.313 176.094 0.103 0.000 1.026 20 V CA -1.049 61.265 62.300 0.024 0.000 1.137 20 V CB -0.291 31.541 31.823 0.015 0.000 0.917 20 V HN 0.733 nan 8.190 nan 0.000 0.484 21 P HA 0.114 nan 4.420 nan 0.000 0.266 21 P C -0.215 177.266 177.300 0.302 0.000 1.193 21 P CA 0.305 63.584 63.100 0.299 0.000 0.770 21 P CB 0.298 32.114 31.700 0.193 0.000 0.836 22 T N -0.320 114.439 114.554 0.342 0.000 2.863 22 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 22 T C -0.605 174.144 174.700 0.081 0.000 1.009 22 T CA -0.935 61.294 62.100 0.216 0.000 0.989 22 T CB 2.256 71.263 68.868 0.231 0.000 1.004 22 T HN 0.209 nan 8.240 nan 0.000 0.455 26 A N 1.207 123.987 122.820 -0.066 0.000 1.930 26 A HA 0.182 4.501 4.320 -0.000 0.000 0.217 26 A C 1.747 179.290 177.584 -0.069 0.000 1.175 26 A CA 1.885 53.883 52.037 -0.065 0.000 0.627 26 A CB -1.181 17.796 19.000 -0.038 0.000 0.815 26 A HN 1.831 nan 8.150 nan 0.000 0.443 27 T N -2.234 112.285 114.554 -0.059 0.000 3.240 27 T HA 0.661 5.011 4.350 -0.000 0.000 0.248 27 T C 0.088 174.750 174.700 -0.063 0.000 0.929 27 T CA 0.153 62.222 62.100 -0.052 0.000 0.939 27 T CB -0.236 68.610 68.868 -0.036 0.000 1.114 27 T HN 0.536 nan 8.240 nan 0.000 0.558 28 A N 0.346 123.110 122.820 -0.092 0.000 2.312 28 A HA 0.898 5.218 4.320 -0.000 0.000 0.328 28 A C 1.536 179.051 177.584 -0.115 0.000 1.158 28 A CA -0.411 51.565 52.037 -0.101 0.000 0.821 28 A CB 0.773 19.698 19.000 -0.124 0.000 1.170 28 A HN 0.545 nan 8.150 nan 0.000 0.490 29 A N 1.775 124.543 122.820 -0.088 0.000 1.930 29 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 29 A C 1.206 178.740 177.584 -0.084 0.000 1.175 29 A CA 1.700 53.695 52.037 -0.070 0.000 0.627 29 A CB -0.458 18.515 19.000 -0.046 0.000 0.815 29 A HN 1.692 nan 8.150 nan 0.000 0.443 30 G N -2.759 105.970 108.800 -0.118 0.000 2.574 30 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 30 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 30 G C -1.405 173.403 174.900 -0.153 0.000 1.298 30 G CA -0.604 44.459 45.100 -0.062 0.000 0.952 30 G HN 0.065 nan 8.290 nan 0.000 0.477 31 Y N 0.860 121.109 120.300 -0.085 0.000 2.320 31 Y HA 0.267 4.817 4.550 -0.000 0.000 0.334 31 Y C 0.483 176.343 175.900 -0.067 0.000 1.055 31 Y CA -0.891 57.171 58.100 -0.065 0.000 1.143 31 Y CB 1.204 39.613 38.460 -0.084 0.000 1.193 31 Y HN 0.324 nan 8.280 nan 0.000 0.477 32 D N 4.006 124.432 120.400 0.044 0.000 2.425 32 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 32 D C -0.300 175.933 176.300 -0.112 0.000 1.147 32 D CA 0.604 54.530 54.000 -0.125 0.000 0.879 32 D CB 1.206 41.831 40.800 -0.293 0.000 1.179 32 D HN 0.396 nan 8.370 nan 0.000 0.456 33 I N 2.156 122.621 120.570 -0.174 0.000 2.404 33 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 33 I C -0.679 175.364 176.117 -0.122 0.000 0.992 33 I CA -0.764 60.523 61.300 -0.021 0.000 1.149 33 I CB 1.063 39.105 38.000 0.070 0.000 1.315 33 I HN 0.198 nan 8.210 nan 0.000 0.446 34 Y N 3.961 124.301 120.300 0.067 0.000 2.409 34 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 34 Y C 0.487 176.415 175.900 0.047 0.000 0.973 34 Y CA -0.995 57.137 58.100 0.052 0.000 1.064 34 Y CB 1.846 40.333 38.460 0.044 0.000 1.207 34 Y HN 0.602 nan 8.280 nan 0.000 0.452 35 A N 1.140 124.068 122.820 0.180 0.000 2.445 35 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 35 A C 0.895 178.541 177.584 0.103 0.000 1.075 35 A CA 0.395 52.498 52.037 0.111 0.000 0.777 35 A CB 0.072 19.114 19.000 0.070 0.000 1.013 35 A HN 0.925 nan 8.150 nan 0.000 0.493 36 S N 0.290 116.031 115.700 0.068 0.000 2.526 36 S HA 0.270 4.740 4.470 -0.000 0.000 0.220 36 S C 0.362 174.978 174.600 0.026 0.000 1.017 36 S CA 0.122 58.350 58.200 0.046 0.000 0.930 36 S CB 0.058 63.282 63.200 0.041 0.000 0.856 36 S HN 0.808 nan 8.310 nan 0.000 0.497 37 Q N 0.670 120.484 119.800 0.023 0.000 2.379 37 Q HA 0.366 4.706 4.340 -0.000 0.000 0.278 37 Q C -1.997 174.004 176.000 0.001 0.000 1.068 37 Q CA -0.717 55.092 55.803 0.009 0.000 0.816 37 Q CB 1.637 30.379 28.738 0.007 0.000 1.387 37 Q HN 0.102 nan 8.270 nan 0.000 0.413 38 D N 2.300 122.695 120.400 -0.009 0.000 2.488 38 D HA 0.239 4.879 4.640 -0.000 0.000 0.238 38 D C -0.617 175.667 176.300 -0.027 0.000 1.138 38 D CA 0.944 54.929 54.000 -0.025 0.000 0.873 38 D CB 0.466 41.250 40.800 -0.027 0.000 1.183 38 D HN 0.412 nan 8.370 nan 0.000 0.458 39 I N 0.552 121.097 120.570 -0.043 0.000 2.908 39 I HA 0.170 4.340 4.170 -0.000 0.000 0.300 39 I C -1.146 174.935 176.117 -0.059 0.000 1.385 39 I CA -0.467 60.812 61.300 -0.036 0.000 1.004 39 I CB 2.184 40.175 38.000 -0.015 0.000 1.309 39 I HN 0.130 nan 8.210 nan 0.000 0.449 40 T N 6.632 121.163 114.554 -0.038 0.000 2.771 40 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 40 T C -0.188 174.520 174.700 0.013 0.000 0.982 40 T CA -0.396 61.683 62.100 -0.036 0.000 0.978 40 T CB 0.917 69.768 68.868 -0.029 0.000 0.930 40 T HN 0.187 nan 8.240 nan 0.000 0.447 41 I N 5.891 126.500 120.570 0.065 0.000 2.337 41 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 41 I C -2.225 173.950 176.117 0.095 0.000 1.046 41 I CA -3.486 57.874 61.300 0.099 0.000 1.324 41 I CB 0.294 38.395 38.000 0.168 0.000 1.409 41 I HN 0.268 nan 8.210 nan 0.000 0.494 42 P HA 0.153 nan 4.420 nan 0.000 0.275 42 P C -0.240 177.100 177.300 0.067 0.000 1.228 42 P CA -0.432 62.704 63.100 0.059 0.000 0.786 42 P CB 0.635 32.364 31.700 0.047 0.000 0.927 43 A N 4.275 127.133 122.820 0.065 0.000 2.567 43 A HA 0.153 4.473 4.320 -0.000 0.000 0.240 43 A C 1.000 178.622 177.584 0.064 0.000 1.053 43 A CA 0.272 52.347 52.037 0.063 0.000 0.755 43 A CB -0.893 18.141 19.000 0.056 0.000 0.978 43 A HN 0.661 nan 8.150 nan 0.000 0.507 44 M N -0.173 119.470 119.600 0.073 0.000 2.762 44 M HA -0.194 4.286 4.480 -0.000 0.000 0.190 44 M C 0.599 176.959 176.300 0.100 0.000 0.586 44 M CA 1.436 56.792 55.300 0.095 0.000 0.620 44 M CB -2.456 30.189 32.600 0.075 0.000 2.269 44 M HN 1.193 nan 8.290 nan 0.000 0.563 45 G N -0.647 108.209 108.800 0.094 0.000 3.247 45 G HA2 0.770 4.730 3.960 -0.000 0.000 0.226 45 G HA3 0.770 4.730 3.960 -0.000 0.000 0.226 45 G C -0.707 174.275 174.900 0.137 0.000 1.220 45 G CA 0.337 45.502 45.100 0.107 0.000 0.875 45 G HN 0.463 nan 8.290 nan 0.000 0.606 46 Q N -1.594 118.265 119.800 0.098 0.000 2.522 46 Q HA 0.590 4.930 4.340 -0.000 0.000 0.285 46 Q C -1.262 174.729 176.000 -0.015 0.000 0.982 46 Q CA -0.700 55.124 55.803 0.035 0.000 0.805 46 Q CB 1.760 30.551 28.738 0.087 0.000 1.457 46 Q HN 1.305 nan 8.270 nan 0.000 0.394 47 G N 1.603 110.358 108.800 -0.075 0.000 2.677 47 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 47 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 47 G C -1.392 173.461 174.900 -0.078 0.000 1.435 47 G CA -0.785 44.287 45.100 -0.048 0.000 0.826 47 G HN 0.393 nan 8.290 nan 0.000 0.491 48 M N 1.612 121.183 119.600 -0.049 0.000 2.167 48 M HA 0.340 4.820 4.480 -0.000 0.000 0.333 48 M C -0.373 175.915 176.300 -0.019 0.000 1.030 48 M CA -0.654 54.618 55.300 -0.047 0.000 0.963 48 M CB 1.474 34.053 32.600 -0.035 0.000 1.589 48 M HN 0.198 nan 8.290 nan 0.000 0.431 49 V N 3.021 122.928 119.914 -0.011 0.000 2.406 49 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 49 V C 0.685 176.791 176.094 0.019 0.000 1.043 49 V CA -0.487 61.820 62.300 0.012 0.000 0.915 49 V CB 1.074 32.914 31.823 0.029 0.000 0.988 49 V HN 0.868 nan 8.190 nan 0.000 0.466 50 S N 3.415 119.128 115.700 0.021 0.000 2.562 50 S HA 0.196 4.665 4.470 -0.000 0.000 0.281 50 S C 1.262 175.890 174.600 0.047 0.000 1.333 50 S CA 0.187 58.404 58.200 0.029 0.000 1.052 50 S CB 1.103 64.315 63.200 0.021 0.000 0.884 50 S HN 1.032 nan 8.310 nan 0.000 0.506 51 T N -1.959 112.629 114.554 0.055 0.000 2.964 51 T HA 0.161 4.511 4.350 -0.000 0.000 0.249 51 T C -0.023 174.715 174.700 0.064 0.000 1.000 51 T CA -0.042 62.107 62.100 0.081 0.000 0.992 51 T CB -0.142 68.789 68.868 0.105 0.000 1.087 51 T HN 0.515 nan 8.240 nan 0.000 0.489 52 D N 1.981 122.405 120.400 0.039 0.000 2.737 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.233 52 D C 0.098 176.414 176.300 0.026 0.000 1.155 52 D CA 1.094 55.107 54.000 0.021 0.000 0.667 52 D CB -1.636 39.174 40.800 0.016 0.000 1.060 52 D HN 0.842 nan 8.370 nan 0.000 0.427 53 I N -4.225 116.369 120.570 0.040 0.000 2.846 53 I HA 0.683 4.853 4.170 -0.000 0.000 0.307 53 I C -0.168 175.939 176.117 -0.016 0.000 1.053 53 I CA -0.758 60.572 61.300 0.049 0.000 1.050 53 I CB 2.495 40.573 38.000 0.131 0.000 1.239 53 I HN -0.220 nan 8.210 nan 0.000 0.439 54 S N 2.819 118.494 115.700 -0.041 0.000 2.568 54 S HA 0.839 5.309 4.470 -0.000 0.000 0.293 54 S C -0.901 173.662 174.600 -0.061 0.000 1.089 54 S CA -0.561 57.538 58.200 -0.169 0.000 0.945 54 S CB 1.732 64.828 63.200 -0.172 0.000 1.077 54 S HN 0.654 nan 8.310 nan 0.000 0.485 55 F N -1.180 118.771 119.950 0.000 0.000 2.643 55 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 55 F C -0.712 175.086 175.800 -0.003 0.000 1.096 55 F CA -0.925 57.068 58.000 -0.012 0.000 0.953 55 F CB 1.376 40.359 39.000 -0.027 0.000 1.345 55 F HN 0.313 nan 8.300 nan 0.000 0.468 56 T N 2.592 117.321 114.554 0.291 0.000 2.833 56 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 56 T C -0.220 174.579 174.700 0.165 0.000 1.015 56 T CA -0.717 61.504 62.100 0.202 0.000 0.963 56 T CB 1.080 70.002 68.868 0.090 0.000 0.955 56 T HN 0.789 nan 8.240 nan 0.000 0.449 57 V N 2.513 122.538 119.914 0.185 0.000 3.051 57 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 57 V C -2.513 173.599 176.094 0.030 0.000 1.083 57 V CA -2.147 60.181 62.300 0.045 0.000 1.104 57 V CB -0.291 31.566 31.823 0.055 0.000 1.027 57 V HN 0.496 nan 8.190 nan 0.000 0.483 58 P HA 0.171 nan 4.420 nan 0.000 0.270 58 P C -0.333 176.985 177.300 0.029 0.000 1.223 58 P CA -0.248 62.856 63.100 0.007 0.000 0.785 58 P CB 0.259 31.956 31.700 -0.006 0.000 0.923 59 V N 1.631 121.563 119.914 0.029 0.000 2.752 59 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 59 V C 1.689 177.806 176.094 0.038 0.000 1.099 59 V CA 1.778 64.099 62.300 0.035 0.000 1.240 59 V CB -0.908 30.932 31.823 0.028 0.000 0.887 59 V HN 1.049 nan 8.190 nan 0.000 0.499 60 G N 3.092 111.921 108.800 0.049 0.000 2.141 60 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 60 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 60 G C 0.194 175.134 174.900 0.067 0.000 0.982 60 G CA 0.461 45.593 45.100 0.052 0.000 0.662 60 G HN 1.521 nan 8.290 nan 0.000 0.527 61 T N -2.202 112.400 114.554 0.080 0.000 2.864 61 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 61 T C -0.423 174.380 174.700 0.171 0.000 1.166 61 T CA -0.236 61.917 62.100 0.088 0.000 1.007 61 T CB 2.591 71.463 68.868 0.006 0.000 1.219 61 T HN 1.532 nan 8.240 nan 0.000 0.506 62 Y N -0.548 119.777 120.300 0.041 0.000 2.650 62 Y HA 0.866 5.416 4.550 0.000 0.000 0.331 62 Y C 0.017 175.959 175.900 0.069 0.000 1.082 62 Y CA -1.650 56.489 58.100 0.065 0.000 1.171 62 Y CB 0.801 39.296 38.460 0.057 0.000 1.326 62 Y HN 0.971 nan 8.280 nan 0.000 0.513 63 G N 1.819 110.676 108.800 0.095 0.000 2.377 63 G HA2 0.421 4.381 3.960 -0.000 0.000 0.316 63 G HA3 0.421 4.381 3.960 -0.000 0.000 0.316 63 G C -1.122 173.745 174.900 -0.056 0.000 1.115 63 G CA -1.054 44.023 45.100 -0.039 0.000 0.952 63 G HN 0.775 nan 8.290 nan 0.000 0.441 64 R N 3.389 123.698 120.500 -0.319 0.000 2.216 64 R HA 0.237 4.577 4.340 -0.000 0.000 0.332 64 R C -0.006 176.299 176.300 0.008 0.000 1.056 64 R CA -0.773 55.269 56.100 -0.097 0.000 0.901 64 R CB 0.424 30.626 30.300 -0.164 0.000 1.039 64 R HN 0.259 nan 8.270 nan 0.000 0.456 65 I N 4.545 125.169 120.570 0.090 0.000 2.347 65 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 65 I C 0.530 176.679 176.117 0.053 0.000 1.090 65 I CA 0.076 61.423 61.300 0.077 0.000 1.314 65 I CB 0.048 38.105 38.000 0.096 0.000 1.423 65 I HN 0.637 nan 8.210 nan 0.000 0.503 66 A N 9.921 132.758 122.820 0.029 0.000 2.330 66 A HA 0.914 5.234 4.320 -0.000 0.000 0.329 66 A C -2.535 175.056 177.584 0.011 0.000 1.135 66 A CA -1.519 50.531 52.037 0.022 0.000 0.817 66 A CB 1.068 20.072 19.000 0.006 0.000 1.269 66 A HN 0.431 nan 8.150 nan 0.000 0.469 67 P HA 0.255 nan 4.420 nan 0.000 0.278 67 P C -0.864 176.425 177.300 -0.019 0.000 1.238 67 P CA -0.269 62.828 63.100 -0.004 0.000 0.794 67 P CB 0.506 32.210 31.700 0.006 0.000 0.955 68 R N 1.598 122.078 120.500 -0.033 0.000 2.438 68 R HA 0.195 4.535 4.340 -0.000 0.000 0.287 68 R C 1.162 177.439 176.300 -0.039 0.000 1.077 68 R CA -0.221 55.856 56.100 -0.040 0.000 1.034 68 R CB -0.035 30.237 30.300 -0.046 0.000 0.993 68 R HN 0.475 nan 8.270 nan 0.000 0.459 69 S N 2.203 117.884 115.700 -0.032 0.000 2.368 69 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 69 S C 2.006 176.586 174.600 -0.032 0.000 1.029 69 S CA 1.351 59.535 58.200 -0.027 0.000 0.988 69 S CB -0.156 63.032 63.200 -0.021 0.000 0.838 69 S HN 0.904 nan 8.310 nan 0.000 0.462 70 G N 1.938 110.720 108.800 -0.030 0.000 2.442 70 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 70 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 70 G C 1.286 176.158 174.900 -0.047 0.000 1.141 70 G CA 0.669 45.753 45.100 -0.026 0.000 0.763 70 G HN 0.447 nan 8.290 nan 0.000 0.554 71 L N 0.320 121.499 121.223 -0.074 0.000 2.179 71 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 71 L C 3.357 180.118 176.870 -0.183 0.000 1.096 71 L CA 0.609 55.352 54.840 -0.162 0.000 0.779 71 L CB -0.504 41.436 42.059 -0.197 0.000 0.922 71 L HN 0.283 nan 8.230 nan 0.000 0.443 72 A N 0.571 123.326 122.820 -0.108 0.000 1.859 72 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 72 A C 2.349 179.900 177.584 -0.056 0.000 1.198 72 A CA 2.310 54.306 52.037 -0.068 0.000 0.629 72 A CB -0.964 18.020 19.000 -0.027 0.000 0.830 72 A HN 0.162 nan 8.150 nan 0.000 0.446 73 V N -0.071 119.817 119.914 -0.043 0.000 2.270 73 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 73 V C 2.419 178.495 176.094 -0.031 0.000 1.043 73 V CA 2.411 64.694 62.300 -0.027 0.000 1.014 73 V CB -0.682 31.130 31.823 -0.018 0.000 0.645 73 V HN 0.552 nan 8.190 nan 0.000 0.447 74 K N 0.011 120.386 120.400 -0.041 0.000 2.296 74 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 74 K C 1.138 177.716 176.600 -0.037 0.000 1.048 74 K CA 1.001 57.274 56.287 -0.023 0.000 0.966 74 K CB 0.018 32.517 32.500 -0.001 0.000 0.754 74 K HN 0.476 nan 8.250 nan 0.000 0.466 75 N N -0.980 117.653 118.700 -0.110 0.000 2.082 75 N HA 0.038 4.778 4.740 -0.000 0.000 0.228 75 N C 0.259 175.664 175.510 -0.175 0.000 1.341 75 N CA 0.600 53.547 53.050 -0.171 0.000 0.873 75 N CB 1.905 40.115 38.487 -0.462 0.000 1.137 75 N HN 0.214 nan 8.380 nan 0.000 0.505 76 G N 1.846 110.579 108.800 -0.112 0.000 2.198 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 76 G C -0.066 174.775 174.900 -0.098 0.000 1.025 76 G CA -0.059 45.014 45.100 -0.044 0.000 0.769 76 G HN 0.230 nan 8.290 nan 0.000 0.507 77 I N 0.117 120.575 120.570 -0.188 0.000 2.365 77 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 77 I C 0.395 176.455 176.117 -0.094 0.000 1.004 77 I CA -0.318 60.850 61.300 -0.220 0.000 1.311 77 I CB 1.459 39.222 38.000 -0.394 0.000 1.401 77 I HN 0.335 nan 8.210 nan 0.000 0.491 78 Q N 4.557 124.328 119.800 -0.048 0.000 2.356 78 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 78 Q C -0.556 175.489 176.000 0.075 0.000 1.058 78 Q CA -0.648 55.203 55.803 0.080 0.000 0.802 78 Q CB 1.733 30.617 28.738 0.244 0.000 1.303 78 Q HN 0.771 nan 8.270 nan 0.000 0.444 79 T N 0.604 115.194 114.554 0.060 0.000 2.916 79 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 79 T C 0.593 175.352 174.700 0.099 0.000 1.025 79 T CA -0.139 61.974 62.100 0.021 0.000 1.142 79 T CB 0.863 69.744 68.868 0.022 0.000 0.947 79 T HN 0.638 nan 8.240 nan 0.000 0.544 80 G N 0.849 109.589 108.800 -0.100 0.000 2.531 80 G HA2 0.637 4.597 3.960 -0.000 0.000 0.313 80 G HA3 0.637 4.597 3.960 -0.000 0.000 0.313 80 G C 0.706 175.611 174.900 0.009 0.000 1.238 80 G CA -0.481 44.620 45.100 0.001 0.000 0.994 80 G HN 1.451 nan 8.290 nan 0.000 0.493 81 A N -0.874 121.985 122.820 0.066 0.000 5.273 81 A HA 0.160 4.480 4.320 -0.000 0.000 0.350 81 A C 2.411 180.028 177.584 0.054 0.000 1.652 81 A CA 3.762 55.823 52.037 0.039 0.000 0.709 81 A CB -1.407 17.582 19.000 -0.018 0.000 1.486 81 A HN 2.918 nan 8.150 nan 0.000 0.411 82 G N -4.214 104.610 108.800 0.040 0.000 2.176 82 G HA2 0.095 4.055 3.960 -0.000 0.000 0.232 82 G HA3 0.095 4.055 3.960 -0.000 0.000 0.232 82 G C 0.305 175.301 174.900 0.161 0.000 0.986 82 G CA 0.720 45.873 45.100 0.088 0.000 0.643 82 G HN 1.949 nan 8.290 nan 0.000 0.522 83 V N 2.046 122.032 119.914 0.121 0.000 2.304 83 V HA 0.466 4.586 4.120 -0.000 0.000 0.262 83 V C 0.646 176.810 176.094 0.117 0.000 1.061 83 V CA -0.604 61.800 62.300 0.173 0.000 0.872 83 V CB 1.358 33.157 31.823 -0.039 0.000 1.077 83 V HN 0.277 nan 8.190 nan 0.000 0.480 84 V N 4.429 124.490 119.914 0.244 0.000 2.368 84 V HA 0.260 4.380 4.120 -0.000 0.000 0.266 84 V C 0.361 176.602 176.094 0.246 0.000 1.045 84 V CA -0.624 61.773 62.300 0.161 0.000 0.899 84 V CB 0.775 32.737 31.823 0.232 0.000 1.006 84 V HN 0.709 nan 8.190 nan 0.000 0.470 85 D N 3.433 123.910 120.400 0.128 0.000 2.362 85 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 85 D C 1.169 177.588 176.300 0.198 0.000 1.132 85 D CA -0.203 53.887 54.000 0.150 0.000 0.907 85 D CB 1.268 42.114 40.800 0.077 0.000 1.195 85 D HN 0.381 nan 8.370 nan 0.000 0.429 86 R N 0.816 121.420 120.500 0.174 0.000 2.127 86 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 86 R C 0.980 177.354 176.300 0.124 0.000 1.134 86 R CA 1.453 57.646 56.100 0.155 0.000 0.975 86 R CB 0.124 30.496 30.300 0.120 0.000 0.865 86 R HN 0.470 nan 8.270 nan 0.000 0.447 87 D N -1.376 119.090 120.400 0.110 0.000 2.349 87 D HA -0.156 4.484 4.640 -0.000 0.000 0.224 87 D C -0.099 176.259 176.300 0.097 0.000 1.029 87 D CA -0.079 53.970 54.000 0.082 0.000 0.879 87 D CB -0.467 40.371 40.800 0.063 0.000 0.906 87 D HN 0.139 nan 8.370 nan 0.000 0.528 88 Y N 1.980 122.272 120.300 -0.014 0.000 2.496 88 Y HA 0.273 4.823 4.550 -0.000 0.000 0.334 88 Y C 1.375 177.222 175.900 -0.088 0.000 1.080 88 Y CA 0.208 58.275 58.100 -0.055 0.000 1.355 88 Y CB 1.105 39.519 38.460 -0.077 0.000 1.193 88 Y HN -0.015 nan 8.280 nan 0.000 0.523 89 T N 1.060 115.234 114.554 -0.635 0.000 3.003 89 T HA 0.343 4.693 4.350 -0.000 0.000 0.261 89 T C 0.917 175.195 174.700 -0.703 0.000 1.003 89 T CA 0.191 61.982 62.100 -0.515 0.000 0.917 89 T CB -0.343 68.371 68.868 -0.256 0.000 1.084 89 T HN 0.727 nan 8.240 nan 0.000 0.522 90 G N 0.935 108.967 108.800 -1.281 0.000 2.684 90 G HA2 0.327 4.287 3.960 -0.000 0.000 0.255 90 G HA3 0.327 4.287 3.960 -0.000 0.000 0.255 90 G C -0.435 174.178 174.900 -0.479 0.000 1.219 90 G CA -0.631 44.002 45.100 -0.778 0.000 0.901 90 G HN 0.530 nan 8.290 nan 0.000 0.548 91 E N -1.164 118.941 120.200 -0.158 0.000 2.414 91 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 91 E C -0.326 176.321 176.600 0.079 0.000 1.000 91 E CA -0.313 56.059 56.400 -0.047 0.000 0.914 91 E CB 0.625 30.319 29.700 -0.010 0.000 0.948 91 E HN 0.039 nan 8.360 nan 0.000 0.444 92 V N 6.837 126.766 119.914 0.025 0.000 2.299 92 V HA 0.094 4.214 4.120 -0.000 0.000 0.255 92 V C 0.290 176.413 176.094 0.048 0.000 1.100 92 V CA -0.131 62.191 62.300 0.037 0.000 0.938 92 V CB 0.134 31.888 31.823 -0.116 0.000 1.139 92 V HN 0.552 nan 8.190 nan 0.000 0.490 93 K N 2.878 123.303 120.400 0.042 0.000 2.185 93 K HA 0.516 4.836 4.320 -0.000 0.000 0.271 93 K C -0.573 176.033 176.600 0.010 0.000 1.013 93 K CA -0.534 55.768 56.287 0.024 0.000 0.943 93 K CB 1.894 34.401 32.500 0.011 0.000 0.998 93 K HN 0.337 nan 8.250 nan 0.000 0.468 94 V N 3.312 123.230 119.914 0.007 0.000 2.347 94 V HA 0.092 4.212 4.120 -0.000 0.000 0.280 94 V C -0.116 175.941 176.094 -0.062 0.000 1.021 94 V CA -0.876 61.419 62.300 -0.009 0.000 0.847 94 V CB 1.474 33.306 31.823 0.015 0.000 0.990 94 V HN 0.453 nan 8.190 nan 0.000 0.444 95 V N 7.466 127.311 119.914 -0.114 0.000 2.470 95 V HA 0.275 4.395 4.120 -0.000 0.000 0.276 95 V C 0.111 176.019 176.094 -0.309 0.000 1.040 95 V CA 0.044 62.204 62.300 -0.234 0.000 1.008 95 V CB 0.787 32.431 31.823 -0.299 0.000 0.990 95 V HN 0.583 nan 8.190 nan 0.000 0.477 96 L N 5.855 126.891 121.223 -0.311 0.000 2.346 96 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 96 L C -0.725 175.909 176.870 -0.393 0.000 1.006 96 L CA -0.315 54.355 54.840 -0.284 0.000 0.817 96 L CB 1.759 43.756 42.059 -0.103 0.000 1.272 96 L HN 0.446 nan 8.230 nan 0.000 0.421 97 F N 1.643 121.509 119.950 -0.141 0.000 2.420 97 F HA 0.327 4.854 4.527 -0.000 0.000 0.342 97 F C 0.466 176.003 175.800 -0.438 0.000 1.113 97 F CA -0.607 57.232 58.000 -0.269 0.000 1.059 97 F CB 1.434 40.239 39.000 -0.326 0.000 1.128 97 F HN 0.421 nan 8.300 nan 0.000 0.475 98 N N 2.382 120.990 118.700 -0.153 0.000 2.511 98 N HA 0.176 4.916 4.740 -0.000 0.000 0.249 98 N C -0.229 175.195 175.510 -0.143 0.000 0.971 98 N CA -0.397 52.559 53.050 -0.157 0.000 0.938 98 N CB 0.285 38.764 38.487 -0.014 0.000 1.131 98 N HN 0.606 nan 8.380 nan 0.000 0.505 99 H N -0.070 119.024 119.070 0.040 0.000 2.526 99 H HA 0.131 4.687 4.556 -0.000 0.000 0.274 99 H C 0.699 176.032 175.328 0.008 0.000 0.999 99 H CA -0.207 55.852 56.048 0.017 0.000 1.157 99 H CB 0.534 30.296 29.762 0.000 0.000 1.407 99 H HN 0.537 nan 8.280 nan 0.000 0.568 100 S N -0.258 115.490 115.700 0.080 0.000 2.730 100 S HA 0.081 4.551 4.470 -0.000 0.000 0.284 100 S C 1.173 175.808 174.600 0.057 0.000 1.153 100 S CA -0.857 57.377 58.200 0.058 0.000 0.995 100 S CB 1.609 64.830 63.200 0.034 0.000 1.058 100 S HN 0.132 nan 8.310 nan 0.000 0.552 101 Q N 0.039 119.867 119.800 0.048 0.000 2.432 101 Q HA 0.183 4.523 4.340 -0.000 0.000 0.205 101 Q C -0.152 175.877 176.000 0.048 0.000 0.945 101 Q CA 0.631 56.461 55.803 0.044 0.000 0.924 101 Q CB -0.028 28.731 28.738 0.035 0.000 1.016 101 Q HN 0.492 nan 8.270 nan 0.000 0.503 102 R N 1.647 122.181 120.500 0.056 0.000 2.393 102 R HA 0.262 4.602 4.340 -0.000 0.000 0.310 102 R C -0.540 175.815 176.300 0.091 0.000 0.968 102 R CA -0.714 55.426 56.100 0.067 0.000 0.867 102 R CB 0.655 30.999 30.300 0.074 0.000 1.124 102 R HN -0.044 nan 8.270 nan 0.000 0.450 103 D N 1.772 122.220 120.400 0.081 0.000 2.548 103 D HA -0.109 4.531 4.640 -0.000 0.000 0.231 103 D C -0.505 175.891 176.300 0.160 0.000 1.142 103 D CA 0.782 54.840 54.000 0.095 0.000 0.866 103 D CB 0.297 41.129 40.800 0.053 0.000 1.190 103 D HN 0.346 nan 8.370 nan 0.000 0.469 104 F N 1.213 121.163 119.950 -0.000 0.000 2.375 104 F HA 0.497 5.024 4.527 -0.000 0.000 0.361 104 F C -0.351 175.447 175.800 -0.003 0.000 1.117 104 F CA -0.924 57.075 58.000 -0.003 0.000 1.037 104 F CB 0.827 39.822 39.000 -0.008 0.000 1.192 104 F HN 0.315 nan 8.300 nan 0.000 0.452 105 A N 7.848 130.364 122.820 -0.505 0.000 2.320 105 A HA 0.635 4.955 4.320 -0.000 0.000 0.287 105 A C -0.715 176.470 177.584 -0.665 0.000 1.181 105 A CA -0.420 51.357 52.037 -0.434 0.000 0.831 105 A CB 0.168 19.026 19.000 -0.237 0.000 1.102 105 A HN 0.806 nan 8.150 nan 0.000 0.513 106 I N 3.024 123.344 120.570 -0.417 0.000 2.433 106 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 106 I C -0.308 175.717 176.117 -0.153 0.000 1.001 106 I CA -0.797 60.316 61.300 -0.311 0.000 1.119 106 I CB 1.972 39.869 38.000 -0.172 0.000 1.289 106 I HN 0.486 nan 8.210 nan 0.000 0.438 107 K N 5.375 125.713 120.400 -0.104 0.000 2.123 107 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 107 K C -0.361 176.235 176.600 -0.007 0.000 0.960 107 K CA -0.904 55.354 56.287 -0.048 0.000 0.872 107 K CB 1.597 34.074 32.500 -0.038 0.000 1.079 107 K HN 0.471 nan 8.250 nan 0.000 0.440 108 K N 0.287 120.688 120.400 0.001 0.000 2.550 108 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 108 K C 0.725 177.350 176.600 0.042 0.000 0.987 108 K CA 1.646 57.946 56.287 0.023 0.000 1.048 108 K CB -0.110 32.397 32.500 0.011 0.000 0.879 108 K HN 0.776 nan 8.250 nan 0.000 0.491 109 G N 2.907 111.756 108.800 0.082 0.000 2.199 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 109 G C -0.421 174.621 174.900 0.236 0.000 0.982 109 G CA 0.317 45.494 45.100 0.128 0.000 0.632 109 G HN 0.754 nan 8.290 nan 0.000 0.529 110 D N 0.814 121.306 120.400 0.153 0.000 2.389 110 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 110 D C 1.070 177.433 176.300 0.105 0.000 1.128 110 D CA -0.057 54.016 54.000 0.122 0.000 0.884 110 D CB 0.471 41.300 40.800 0.049 0.000 1.194 110 D HN 0.353 nan 8.370 nan 0.000 0.441 111 R N 1.195 121.683 120.500 -0.020 0.000 2.401 111 R HA 0.172 4.512 4.340 -0.000 0.000 0.299 111 R C 0.922 177.180 176.300 -0.070 0.000 1.064 111 R CA -0.160 55.799 56.100 -0.236 0.000 1.000 111 R CB 0.651 30.764 30.300 -0.312 0.000 0.973 111 R HN 0.326 nan 8.270 nan 0.000 0.438 112 V N -1.071 118.805 119.914 -0.064 0.000 3.485 112 V HA 0.567 4.687 4.120 -0.000 0.000 0.280 112 V C 0.273 176.367 176.094 -0.000 0.000 1.495 112 V CA 0.425 62.742 62.300 0.028 0.000 1.018 112 V CB 0.368 32.230 31.823 0.066 0.000 0.818 112 V HN 0.708 nan 8.190 nan 0.000 0.436 113 A N 0.858 123.656 122.820 -0.036 0.000 2.511 113 A HA 0.779 5.099 4.320 -0.000 0.000 0.293 113 A C -1.576 175.983 177.584 -0.042 0.000 1.098 113 A CA -0.265 51.757 52.037 -0.024 0.000 0.643 113 A CB 1.230 20.234 19.000 0.007 0.000 1.302 113 A HN 0.653 nan 8.150 nan 0.000 0.446 114 Q N -0.035 119.753 119.800 -0.020 0.000 2.397 114 Q HA 0.738 5.078 4.340 -0.000 0.000 0.275 114 Q C -1.652 174.353 176.000 0.008 0.000 1.090 114 Q CA -0.855 54.939 55.803 -0.014 0.000 0.809 114 Q CB 2.019 30.740 28.738 -0.029 0.000 1.362 114 Q HN 1.005 nan 8.270 nan 0.000 0.431 115 L N 3.349 124.584 121.223 0.020 0.000 2.264 115 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 115 L C -1.497 175.371 176.870 -0.004 0.000 1.044 115 L CA -0.350 54.471 54.840 -0.032 0.000 0.807 115 L CB 0.879 42.834 42.059 -0.172 0.000 1.192 115 L HN 0.731 nan 8.230 nan 0.000 0.425 116 I N 5.993 126.523 120.570 -0.067 0.000 2.404 116 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 116 I C -0.469 175.545 176.117 -0.172 0.000 0.992 116 I CA -0.603 60.654 61.300 -0.071 0.000 1.149 116 I CB 1.607 39.563 38.000 -0.074 0.000 1.315 116 I HN 0.471 nan 8.210 nan 0.000 0.446 117 L N 6.356 127.509 121.223 -0.115 0.000 2.375 117 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 117 L C 0.148 176.929 176.870 -0.148 0.000 1.162 117 L CA -0.334 54.411 54.840 -0.157 0.000 0.991 117 L CB -0.427 41.573 42.059 -0.098 0.000 1.315 117 L HN 0.510 nan 8.230 nan 0.000 0.431 118 E N 3.587 123.619 120.200 -0.281 0.000 2.217 118 E HA 0.134 4.483 4.350 -0.000 0.000 0.279 118 E C -0.225 176.339 176.600 -0.060 0.000 1.068 118 E CA -0.167 56.103 56.400 -0.216 0.000 0.882 118 E CB 1.080 30.507 29.700 -0.455 0.000 1.039 118 E HN 0.366 nan 8.360 nan 0.000 0.418 119 K N 3.266 123.669 120.400 0.005 0.000 2.401 119 K HA 0.259 4.579 4.320 -0.000 0.000 0.278 119 K C 0.524 177.183 176.600 0.098 0.000 1.018 119 K CA 0.116 56.432 56.287 0.048 0.000 0.981 119 K CB 0.405 32.924 32.500 0.032 0.000 0.933 119 K HN 0.469 nan 8.250 nan 0.000 0.477 120 I N -1.959 118.679 120.570 0.113 0.000 3.174 120 I HA 0.401 4.571 4.170 -0.000 0.000 0.313 120 I C -0.685 175.474 176.117 0.071 0.000 1.155 120 I CA -1.446 59.923 61.300 0.116 0.000 0.977 120 I CB 1.773 39.875 38.000 0.170 0.000 1.248 120 I HN 0.063 nan 8.210 nan 0.000 0.453 121 V N 3.296 123.241 119.914 0.051 0.000 2.368 121 V HA 0.168 4.288 4.120 -0.000 0.000 0.266 121 V C 0.060 176.172 176.094 0.031 0.000 1.045 121 V CA 0.032 62.353 62.300 0.035 0.000 0.899 121 V CB 0.609 32.447 31.823 0.025 0.000 1.006 121 V HN 0.956 nan 8.190 nan 0.000 0.470 122 D N 2.667 123.087 120.400 0.033 0.000 2.441 122 D HA -0.011 4.629 4.640 -0.000 0.000 0.210 122 D C 0.561 176.873 176.300 0.021 0.000 1.102 122 D CA 0.072 54.089 54.000 0.029 0.000 0.840 122 D CB 0.359 41.185 40.800 0.043 0.000 0.990 122 D HN 0.615 nan 8.370 nan 0.000 0.505 123 D N 0.591 121.003 120.400 0.019 0.000 2.670 123 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 123 D C 0.142 176.449 176.300 0.012 0.000 1.286 123 D CA -0.693 53.316 54.000 0.015 0.000 0.830 123 D CB -0.055 40.755 40.800 0.017 0.000 1.065 123 D HN 0.166 nan 8.370 nan 0.000 0.486 124 A N 0.188 123.014 122.820 0.010 0.000 2.351 124 A HA 0.321 4.641 4.320 -0.000 0.000 0.257 124 A C 0.247 177.834 177.584 0.005 0.000 1.087 124 A CA -0.398 51.643 52.037 0.007 0.000 0.798 124 A CB 0.649 19.652 19.000 0.006 0.000 1.033 124 A HN 0.237 nan 8.150 nan 0.000 0.488 125 Q N 1.120 120.923 119.800 0.004 0.000 2.303 125 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 125 Q C -0.909 175.092 176.000 0.002 0.000 0.941 125 Q CA -0.241 55.564 55.803 0.003 0.000 0.931 125 Q CB 1.009 29.749 28.738 0.004 0.000 1.215 125 Q HN 0.709 nan 8.270 nan 0.000 0.437 126 I N 3.579 124.149 120.570 0.001 0.000 2.471 126 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 126 I C -0.421 175.696 176.117 0.000 0.000 1.079 126 I CA -0.208 61.092 61.300 -0.000 0.000 1.398 126 I CB 0.887 38.886 38.000 -0.002 0.000 1.403 126 I HN 0.238 nan 8.210 nan 0.000 0.530 127 V N 7.635 127.549 119.914 0.000 0.000 2.588 127 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 127 V C -0.130 175.964 176.094 -0.000 0.000 1.042 127 V CA -0.714 61.586 62.300 0.000 0.000 0.877 127 V CB 2.133 33.956 31.823 0.001 0.000 0.996 127 V HN 0.335 nan 8.190 nan 0.000 0.425 128 V N 5.957 125.871 119.914 -0.000 0.000 2.383 128 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 128 V C 0.014 176.108 176.094 -0.000 0.000 1.036 128 V CA -0.365 61.934 62.300 -0.001 0.000 0.889 128 V CB 1.479 33.301 31.823 -0.001 0.000 0.985 128 V HN 0.739 nan 8.190 nan 0.000 0.459 129 V N 1.074 120.988 119.914 -0.001 0.000 2.864 129 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 129 V C 0.328 176.422 176.094 -0.001 0.000 1.073 129 V CA -0.634 61.666 62.300 -0.000 0.000 0.956 129 V CB 2.253 34.076 31.823 -0.000 0.000 1.023 129 V HN 0.582 nan 8.190 nan 0.000 0.435 130 D N 1.243 121.643 120.400 -0.000 0.000 2.289 130 D HA 0.111 4.750 4.640 -0.000 0.000 0.207 130 D C 0.871 177.171 176.300 -0.001 0.000 0.966 130 D CA 1.620 55.619 54.000 -0.001 0.000 0.868 130 D CB 0.813 41.612 40.800 -0.000 0.000 0.943 130 D HN 0.762 nan 8.370 nan 0.000 0.514 131 S N -0.245 115.454 115.700 -0.000 0.000 2.572 131 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 131 S C -0.550 174.050 174.600 -0.000 0.000 1.150 131 S CA -0.863 57.337 58.200 -0.000 0.000 0.944 131 S CB 0.731 63.931 63.200 -0.000 0.000 1.071 131 S HN -0.052 nan 8.310 nan 0.000 0.479 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502