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 1q0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGCTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLACGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N -1.546 113.027 114.554 0.032 0.000 2.985 2 T HA 0.396 4.746 4.350 -0.000 0.000 0.254 2 T C 0.413 175.152 174.700 0.065 0.000 1.021 2 T CA 0.501 62.627 62.100 0.044 0.000 0.957 2 T CB -0.150 68.741 68.868 0.037 0.000 1.047 2 T HN 0.609 nan 8.240 nan 0.000 0.511 3 K N 0.591 121.033 120.400 0.069 0.000 2.464 3 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 3 K C -1.377 175.290 176.600 0.113 0.000 0.933 3 K CA -0.886 55.465 56.287 0.106 0.000 0.801 3 K CB 2.646 35.202 32.500 0.092 0.000 1.271 3 K HN 0.222 nan 8.250 nan 0.000 0.430 4 A N 1.222 124.156 122.820 0.190 0.000 2.569 4 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 4 A C -1.686 176.118 177.584 0.367 0.000 1.136 4 A CA -0.751 51.393 52.037 0.179 0.000 0.710 4 A CB 2.082 21.075 19.000 -0.011 0.000 1.303 4 A HN 0.405 nan 8.150 nan 0.000 0.413 5 V N -0.930 119.153 119.914 0.283 0.000 3.087 5 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 5 V C -1.538 174.676 176.094 0.200 0.000 1.187 5 V CA -0.255 62.195 62.300 0.249 0.000 0.999 5 V CB 1.820 33.724 31.823 0.136 0.000 1.049 5 V HN 1.749 nan 8.190 nan 0.000 0.431 6 C N 4.913 124.306 119.300 0.156 0.000 2.701 6 C HA 0.763 5.223 4.460 -0.000 0.000 0.336 6 C C -0.989 174.016 174.990 0.025 0.000 1.123 6 C CA -0.318 58.770 59.018 0.117 0.000 1.326 6 C CB 1.002 28.883 27.740 0.235 0.000 1.833 6 C HN 0.827 nan 8.230 nan 0.000 0.473 7 V N 7.372 127.294 119.914 0.012 0.000 2.350 7 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 7 V C 0.058 176.153 176.094 0.002 0.000 1.028 7 V CA -0.242 62.054 62.300 -0.007 0.000 0.860 7 V CB 1.203 33.021 31.823 -0.009 0.000 0.990 7 V HN 0.727 nan 8.190 nan 0.000 0.453 8 L N 6.055 127.279 121.223 0.001 0.000 2.290 8 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 8 L C 0.130 176.993 176.870 -0.012 0.000 1.078 8 L CA -0.164 54.677 54.840 0.002 0.000 0.815 8 L CB 0.658 42.726 42.059 0.015 0.000 1.162 8 L HN 0.578 nan 8.230 nan 0.000 0.435 9 K N 1.770 122.160 120.400 -0.017 0.000 2.482 9 K HA 0.835 5.155 4.320 -0.000 0.000 0.257 9 K C -0.380 176.204 176.600 -0.025 0.000 0.969 9 K CA -0.793 55.482 56.287 -0.020 0.000 0.842 9 K CB 2.679 35.170 32.500 -0.015 0.000 1.359 9 K HN 0.712 nan 8.250 nan 0.000 0.441 10 G N -0.094 108.691 108.800 -0.025 0.000 2.749 10 G HA2 0.185 4.144 3.960 -0.000 0.000 0.300 10 G HA3 0.185 4.144 3.960 -0.000 0.000 0.300 10 G C -0.795 174.093 174.900 -0.020 0.000 1.352 10 G CA -0.449 44.635 45.100 -0.026 0.000 0.789 10 G HN 0.481 nan 8.290 nan 0.000 0.509 11 D N -0.520 119.869 120.400 -0.017 0.000 2.348 11 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 11 D C 1.477 177.771 176.300 -0.010 0.000 0.998 11 D CA 0.939 54.932 54.000 -0.012 0.000 0.873 11 D CB 0.551 41.346 40.800 -0.009 0.000 0.925 11 D HN 0.465 nan 8.370 nan 0.000 0.524 12 G N 0.696 109.488 108.800 -0.013 0.000 2.857 12 G HA2 0.340 4.300 3.960 -0.000 0.000 0.217 12 G HA3 0.340 4.300 3.960 -0.000 0.000 0.217 12 G C -1.646 173.244 174.900 -0.017 0.000 1.357 12 G CA -0.584 44.508 45.100 -0.012 0.000 1.033 12 G HN -0.086 nan 8.290 nan 0.000 0.571 13 P HA 0.156 nan 4.420 nan 0.000 0.249 13 P C 0.060 177.340 177.300 -0.033 0.000 1.229 13 P CA -0.032 63.054 63.100 -0.022 0.000 0.788 13 P CB 0.275 31.963 31.700 -0.019 0.000 1.072 14 V N 2.426 122.315 119.914 -0.041 0.000 2.530 14 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 14 V C 0.535 176.601 176.094 -0.046 0.000 1.048 14 V CA 0.140 62.406 62.300 -0.057 0.000 0.997 14 V CB 0.672 32.450 31.823 -0.076 0.000 0.987 14 V HN 0.294 nan 8.190 nan 0.000 0.477 15 Q N 3.708 123.479 119.800 -0.048 0.000 2.482 15 Q HA 0.845 5.185 4.340 -0.000 0.000 0.286 15 Q C -0.627 175.348 176.000 -0.041 0.000 1.007 15 Q CA -0.848 54.933 55.803 -0.037 0.000 0.801 15 Q CB 2.745 31.466 28.738 -0.029 0.000 1.455 15 Q HN 0.827 nan 8.270 nan 0.000 0.398 16 G N 0.154 108.934 108.800 -0.034 0.000 2.523 16 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 16 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 16 G C -1.602 173.270 174.900 -0.046 0.000 1.450 16 G CA -0.538 44.537 45.100 -0.042 0.000 0.790 16 G HN 0.498 nan 8.290 nan 0.000 0.496 17 T N 1.302 115.811 114.554 -0.075 0.000 2.881 17 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 17 T C -0.535 174.027 174.700 -0.231 0.000 0.990 17 T CA -0.380 61.633 62.100 -0.145 0.000 0.976 17 T CB 1.071 69.848 68.868 -0.151 0.000 0.970 17 T HN 0.415 nan 8.240 nan 0.000 0.438 18 I N 3.818 124.232 120.570 -0.260 0.000 2.404 18 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 18 I C 0.057 175.882 176.117 -0.487 0.000 0.992 18 I CA -0.787 60.330 61.300 -0.304 0.000 1.149 18 I CB 1.473 39.382 38.000 -0.153 0.000 1.315 18 I HN 0.618 nan 8.210 nan 0.000 0.446 19 H N 5.798 124.696 119.070 -0.287 0.000 2.492 19 H HA 0.565 5.121 4.556 -0.000 0.000 0.345 19 H C -1.215 173.872 175.328 -0.401 0.000 1.136 19 H CA -0.345 55.589 56.048 -0.190 0.000 1.202 19 H CB 2.069 31.790 29.762 -0.069 0.000 1.524 19 H HN 0.285 nan 8.280 nan 0.000 0.506 20 F N 0.540 120.584 119.950 0.156 0.000 2.540 20 F HA 0.315 4.841 4.527 -0.000 0.000 0.317 20 F C 0.264 176.114 175.800 0.084 0.000 1.104 20 F CA -0.723 57.339 58.000 0.102 0.000 0.913 20 F CB 2.373 41.415 39.000 0.070 0.000 1.170 20 F HN 0.457 nan 8.300 nan 0.000 0.450 21 E N 1.620 121.955 120.200 0.225 0.000 2.278 21 E HA 0.713 5.062 4.350 -0.000 0.000 0.272 21 E C -1.410 175.263 176.600 0.120 0.000 0.890 21 E CA -0.920 55.565 56.400 0.142 0.000 0.770 21 E CB 1.816 31.570 29.700 0.089 0.000 1.212 21 E HN 0.794 nan 8.360 nan 0.000 0.415 22 A N 4.536 127.414 122.820 0.098 0.000 2.450 22 A HA 0.328 4.648 4.320 -0.000 0.000 0.255 22 A C -0.320 177.300 177.584 0.060 0.000 1.096 22 A CA 0.097 52.180 52.037 0.077 0.000 0.778 22 A CB 0.362 19.399 19.000 0.062 0.000 1.031 22 A HN 0.522 nan 8.150 nan 0.000 0.494 23 K N 2.854 123.288 120.400 0.056 0.000 2.637 23 K HA 0.500 4.819 4.320 -0.000 0.000 0.248 23 K C 0.609 177.233 176.600 0.040 0.000 0.971 23 K CA 0.255 56.568 56.287 0.043 0.000 0.858 23 K CB 0.830 33.355 32.500 0.041 0.000 1.170 23 K HN 1.796 nan 8.250 nan 0.000 0.443 24 G N 3.669 112.489 108.800 0.034 0.000 2.596 24 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.295 24 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.295 24 G C 0.098 175.021 174.900 0.037 0.000 1.240 24 G CA 0.678 45.797 45.100 0.032 0.000 0.985 24 G HN 0.867 nan 8.290 nan 0.000 0.555 25 D N 1.268 121.691 120.400 0.039 0.000 2.460 25 D HA 0.325 4.965 4.640 -0.000 0.000 0.229 25 D C 1.076 177.410 176.300 0.056 0.000 1.170 25 D CA 1.103 55.131 54.000 0.046 0.000 0.827 25 D CB -0.561 40.264 40.800 0.043 0.000 0.973 25 D HN 0.966 nan 8.370 nan 0.000 0.496 26 T N -3.257 111.331 114.554 0.057 0.000 2.907 26 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 26 T C -0.525 174.224 174.700 0.082 0.000 1.066 26 T CA -0.828 61.311 62.100 0.066 0.000 1.012 26 T CB 1.958 70.860 68.868 0.056 0.000 1.184 26 T HN -0.140 nan 8.240 nan 0.000 0.522 27 V N 1.598 121.572 119.914 0.101 0.000 2.448 27 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 27 V C -0.265 175.907 176.094 0.130 0.000 1.025 27 V CA -0.870 61.511 62.300 0.135 0.000 0.859 27 V CB 1.727 33.660 31.823 0.184 0.000 0.988 27 V HN 0.886 nan 8.190 nan 0.000 0.431 28 V N 5.705 125.689 119.914 0.115 0.000 2.406 28 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 28 V C -0.056 176.079 176.094 0.068 0.000 1.043 28 V CA -0.398 61.950 62.300 0.080 0.000 0.915 28 V CB 1.551 33.407 31.823 0.055 0.000 0.988 28 V HN 0.629 nan 8.190 nan 0.000 0.466 29 V N 5.029 124.961 119.914 0.029 0.000 2.384 29 V HA 0.722 4.842 4.120 -0.000 0.000 0.287 29 V C 0.297 176.346 176.094 -0.074 0.000 1.020 29 V CA -0.264 61.984 62.300 -0.087 0.000 0.850 29 V CB 1.578 33.383 31.823 -0.031 0.000 0.987 29 V HN 1.039 nan 8.190 nan 0.000 0.436 30 T N 0.970 115.462 114.554 -0.104 0.000 2.838 30 T HA 1.000 5.350 4.350 -0.000 0.000 0.292 30 T C -0.001 174.680 174.700 -0.032 0.000 1.113 30 T CA -0.156 61.920 62.100 -0.040 0.000 1.008 30 T CB 2.166 71.033 68.868 -0.000 0.000 1.259 30 T HN 1.752 nan 8.240 nan 0.000 0.520 31 G N 0.263 109.064 108.800 0.002 0.000 2.293 31 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 31 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 31 G C -0.682 174.187 174.900 -0.052 0.000 1.299 31 G CA 0.041 45.143 45.100 0.003 0.000 1.018 31 G HN 2.135 nan 8.290 nan 0.000 0.478 32 S N -1.413 114.246 115.700 -0.068 0.000 2.570 32 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 32 S C -1.064 173.479 174.600 -0.095 0.000 1.149 32 S CA -0.740 57.410 58.200 -0.084 0.000 0.837 32 S CB 2.033 65.200 63.200 -0.054 0.000 1.124 32 S HN 1.269 nan 8.310 nan 0.000 0.465 33 I N 1.917 122.420 120.570 -0.110 0.000 2.533 33 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 33 I C -0.112 175.948 176.117 -0.095 0.000 1.056 33 I CA -0.583 60.653 61.300 -0.107 0.000 1.057 33 I CB 2.564 40.477 38.000 -0.145 0.000 1.240 33 I HN 0.969 nan 8.210 nan 0.000 0.423 34 T N 0.296 114.803 114.554 -0.078 0.000 2.940 34 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 34 T C 0.770 175.426 174.700 -0.073 0.000 1.045 34 T CA -0.092 61.968 62.100 -0.067 0.000 1.018 34 T CB 1.808 70.648 68.868 -0.046 0.000 1.151 34 T HN 1.112 nan 8.240 nan 0.000 0.529 35 G N 0.209 108.973 108.800 -0.060 0.000 2.148 35 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.254 35 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.254 35 G C -0.102 174.752 174.900 -0.076 0.000 0.981 35 G CA 0.195 45.261 45.100 -0.055 0.000 0.670 35 G HN 0.859 nan 8.290 nan 0.000 0.528 36 L N 1.562 122.719 121.223 -0.110 0.000 2.375 36 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 36 L C 1.585 178.435 176.870 -0.033 0.000 1.107 36 L CA -0.293 54.441 54.840 -0.175 0.000 0.806 36 L CB 1.054 42.914 42.059 -0.331 0.000 1.146 36 L HN 0.361 nan 8.230 nan 0.000 0.447 37 T N -1.256 113.335 114.554 0.062 0.000 2.900 37 T HA 0.056 4.406 4.350 -0.000 0.000 0.307 37 T C 0.032 174.863 174.700 0.219 0.000 1.065 37 T CA -0.717 61.470 62.100 0.145 0.000 1.105 37 T CB 0.839 69.808 68.868 0.168 0.000 0.979 37 T HN 0.647 nan 8.240 nan 0.000 0.544 38 E N 0.879 121.148 120.200 0.115 0.000 2.414 38 E HA 0.424 4.773 4.350 -0.000 0.000 0.263 38 E C 0.855 177.500 176.600 0.076 0.000 1.000 38 E CA 0.566 57.016 56.400 0.083 0.000 0.914 38 E CB -0.441 29.284 29.700 0.040 0.000 0.948 38 E HN 1.139 nan 8.360 nan 0.000 0.444 39 G N 3.788 112.623 108.800 0.060 0.000 2.428 39 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.202 39 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.202 39 G C -1.203 173.688 174.900 -0.014 0.000 1.247 39 G CA -0.315 44.785 45.100 0.000 0.000 1.020 39 G HN 0.635 nan 8.290 nan 0.000 0.529 40 D N 1.127 121.461 120.400 -0.109 0.000 2.264 40 D HA 0.664 5.304 4.640 -0.000 0.000 0.249 40 D C 0.057 176.186 176.300 -0.286 0.000 1.070 40 D CA 0.269 54.215 54.000 -0.091 0.000 0.912 40 D CB 0.593 41.364 40.800 -0.049 0.000 1.193 40 D HN 0.454 nan 8.370 nan 0.000 0.427 41 H N -0.050 119.032 119.070 0.021 0.000 2.782 41 H HA 0.382 4.938 4.556 -0.000 0.000 0.347 41 H C 0.327 175.700 175.328 0.075 0.000 1.038 41 H CA -0.838 55.244 56.048 0.056 0.000 1.255 41 H CB 1.756 31.543 29.762 0.041 0.000 1.623 41 H HN 0.442 nan 8.280 nan 0.000 0.525 42 G N 1.601 110.518 108.800 0.195 0.000 2.484 42 G HA2 0.204 4.164 3.960 -0.000 0.000 0.235 42 G HA3 0.204 4.164 3.960 -0.000 0.000 0.235 42 G C -0.985 173.949 174.900 0.057 0.000 1.282 42 G CA 0.175 45.326 45.100 0.085 0.000 0.857 42 G HN 0.382 nan 8.290 nan 0.000 0.571 43 F N 2.380 122.027 119.950 -0.506 0.000 2.671 43 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 43 F C -0.690 174.841 175.800 -0.448 0.000 1.189 43 F CA -0.963 56.842 58.000 -0.326 0.000 0.988 43 F CB 1.193 40.133 39.000 -0.100 0.000 1.258 43 F HN 0.661 nan 8.300 nan 0.000 0.471 44 H N 2.814 121.826 119.070 -0.098 0.000 2.980 44 H HA 0.645 5.201 4.556 -0.000 0.000 0.367 44 H C -1.279 173.990 175.328 -0.099 0.000 1.206 44 H CA -1.388 54.566 56.048 -0.157 0.000 1.126 44 H CB 1.797 31.362 29.762 -0.328 0.000 1.838 44 H HN 0.257 nan 8.280 nan 0.000 0.552 45 V N 2.638 122.582 119.914 0.049 0.000 2.488 45 V HA 0.101 4.221 4.120 -0.000 0.000 0.277 45 V C 0.258 176.434 176.094 0.136 0.000 1.046 45 V CA -0.206 62.138 62.300 0.073 0.000 0.986 45 V CB -0.050 31.801 31.823 0.046 0.000 0.989 45 V HN 0.708 nan 8.190 nan 0.000 0.475 46 H N 2.929 122.005 119.070 0.011 0.000 2.525 46 H HA 0.219 4.774 4.556 -0.000 0.000 0.340 46 H C 0.663 175.931 175.328 -0.101 0.000 1.168 46 H CA -0.512 55.551 56.048 0.026 0.000 1.247 46 H CB 2.243 32.046 29.762 0.068 0.000 1.568 46 H HN 0.661 nan 8.280 nan 0.000 0.536 47 Q N 1.969 121.708 119.800 -0.102 0.000 2.050 47 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 47 Q C -0.445 175.222 176.000 -0.556 0.000 0.980 47 Q CA 1.423 56.962 55.803 -0.441 0.000 0.840 47 Q CB 0.269 28.543 28.738 -0.774 0.000 0.898 47 Q HN 0.404 nan 8.270 nan 0.000 0.424 48 F N -1.142 118.819 119.950 0.019 0.000 2.443 48 F HA 0.429 4.956 4.527 -0.000 0.000 0.335 48 F C 0.851 176.635 175.800 -0.027 0.000 1.104 48 F CA -0.894 57.097 58.000 -0.014 0.000 1.013 48 F CB 1.591 40.596 39.000 0.009 0.000 1.136 48 F HN -0.052 nan 8.300 nan 0.000 0.470 49 G N 1.262 110.146 108.800 0.140 0.000 3.574 49 G HA2 0.053 4.013 3.960 -0.000 0.000 0.262 49 G HA3 0.053 4.013 3.960 -0.000 0.000 0.262 49 G C -0.856 174.079 174.900 0.058 0.000 1.231 49 G CA -0.079 45.054 45.100 0.055 0.000 1.608 49 G HN 0.510 nan 8.290 nan 0.000 0.628 50 D N 0.199 120.651 120.400 0.086 0.000 2.453 50 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 50 D C 0.163 176.480 176.300 0.029 0.000 1.088 50 D CA -0.574 53.451 54.000 0.043 0.000 0.854 50 D CB 0.556 41.370 40.800 0.024 0.000 1.076 50 D HN 0.224 nan 8.370 nan 0.000 0.533 51 N N 2.522 121.228 118.700 0.010 0.000 2.279 51 N HA -0.057 4.683 4.740 -0.000 0.000 0.226 51 N C 1.040 176.548 175.510 -0.003 0.000 1.126 51 N CA 0.085 53.136 53.050 0.002 0.000 0.846 51 N CB 0.505 38.990 38.487 -0.003 0.000 1.050 51 N HN 0.402 nan 8.380 nan 0.000 0.502 52 T N -2.144 112.406 114.554 -0.006 0.000 2.962 52 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 52 T C 0.971 175.667 174.700 -0.008 0.000 1.088 52 T CA 0.969 63.063 62.100 -0.010 0.000 1.127 52 T CB 0.008 68.866 68.868 -0.017 0.000 0.883 52 T HN 0.229 nan 8.240 nan 0.000 0.493 53 Q N 1.193 120.991 119.800 -0.004 0.000 2.324 53 Q HA 0.503 4.843 4.340 -0.000 0.000 0.373 53 Q C 0.986 176.985 176.000 -0.001 0.000 0.909 53 Q CA -0.329 55.473 55.803 -0.001 0.000 1.135 53 Q CB 0.839 29.578 28.738 0.002 0.000 1.313 53 Q HN 0.602 nan 8.270 nan 0.000 0.417 54 G N 0.454 109.251 108.800 -0.005 0.000 2.566 54 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.280 54 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.280 54 G C 0.832 175.723 174.900 -0.015 0.000 1.225 54 G CA 0.024 45.117 45.100 -0.011 0.000 0.966 54 G HN 0.494 nan 8.290 nan 0.000 0.560 55 C N 0.326 119.608 119.300 -0.030 0.000 2.448 55 C HA 0.131 4.591 4.460 -0.000 0.000 0.280 55 C C 3.135 178.109 174.990 -0.026 0.000 1.398 55 C CA 1.760 60.745 59.018 -0.055 0.000 1.774 55 C CB -1.598 26.084 27.740 -0.098 0.000 1.888 55 C HN 0.829 nan 8.230 nan 0.000 0.519 56 T N 1.736 116.292 114.554 0.003 0.000 2.746 56 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 56 T C 1.897 176.635 174.700 0.063 0.000 1.039 56 T CA 2.052 64.173 62.100 0.035 0.000 1.142 56 T CB -0.369 68.517 68.868 0.030 0.000 0.866 56 T HN 0.767 nan 8.240 nan 0.000 0.444 57 S N 1.430 117.160 115.700 0.050 0.000 2.603 57 S HA 0.268 4.738 4.470 -0.000 0.000 0.229 57 S C 2.117 176.803 174.600 0.143 0.000 0.972 57 S CA 0.435 58.676 58.200 0.069 0.000 0.935 57 S CB -0.361 62.853 63.200 0.024 0.000 0.769 57 S HN 0.488 nan 8.310 nan 0.000 0.536 58 A N 1.504 124.407 122.820 0.139 0.000 2.121 58 A HA 0.477 4.797 4.320 -0.000 0.000 0.218 58 A C 1.621 179.398 177.584 0.322 0.000 1.154 58 A CA 0.729 52.886 52.037 0.199 0.000 0.679 58 A CB -1.293 17.745 19.000 0.063 0.000 0.795 58 A HN 1.416 nan 8.150 nan 0.000 0.458 59 G N -0.867 108.131 108.800 0.329 0.000 2.642 59 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 59 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 59 G C -2.508 172.565 174.900 0.288 0.000 1.338 59 G CA -0.186 45.114 45.100 0.334 0.000 0.883 59 G HN 0.522 nan 8.290 nan 0.000 0.570 60 P HA 0.294 nan 4.420 nan 0.000 0.282 60 P C -0.119 177.088 177.300 -0.155 0.000 1.287 60 P CA -0.480 62.612 63.100 -0.014 0.000 0.792 60 P CB 0.308 31.939 31.700 -0.115 0.000 1.163 61 H N -0.905 117.853 119.070 -0.519 0.000 3.001 61 H HA -0.006 4.550 4.556 -0.000 0.000 0.334 61 H C 0.091 175.210 175.328 -0.348 0.000 1.034 61 H CA -0.587 55.113 56.048 -0.580 0.000 1.420 61 H CB -0.074 29.391 29.762 -0.494 0.000 1.405 61 H HN 0.287 nan 8.280 nan 0.000 0.593 62 F N 3.451 123.272 119.950 -0.216 0.000 2.571 62 F HA -0.021 4.506 4.527 -0.000 0.000 0.384 62 F C 0.283 175.984 175.800 -0.166 0.000 1.058 62 F CA -0.398 57.489 58.000 -0.188 0.000 1.200 62 F CB -0.004 38.919 39.000 -0.128 0.000 1.077 62 F HN 0.501 nan 8.300 nan 0.000 0.558 63 N N 7.626 126.025 118.700 -0.500 0.000 2.651 63 N HA 0.292 5.032 4.740 -0.000 0.000 0.277 63 N C -2.157 173.123 175.510 -0.385 0.000 1.787 63 N CA -1.246 51.548 53.050 -0.427 0.000 0.818 63 N CB 0.458 38.734 38.487 -0.352 0.000 1.316 63 N HN 0.279 nan 8.380 nan 0.000 0.503 64 P HA -0.011 nan 4.420 nan 0.000 0.226 64 P C 0.767 177.999 177.300 -0.114 0.000 1.153 64 P CA 0.629 63.583 63.100 -0.244 0.000 0.777 64 P CB 0.601 32.196 31.700 -0.175 0.000 0.794 65 L N -0.950 120.172 121.223 -0.167 0.000 2.607 65 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 65 L C 0.367 177.199 176.870 -0.062 0.000 1.123 65 L CA -0.066 54.720 54.840 -0.090 0.000 0.890 65 L CB -0.488 41.489 42.059 -0.137 0.000 1.103 65 L HN -0.175 nan 8.230 nan 0.000 0.468 66 S N 0.675 116.338 115.700 -0.063 0.000 3.711 66 S HA -0.160 4.310 4.470 -0.000 0.000 0.374 66 S C 0.176 174.773 174.600 -0.004 0.000 0.969 66 S CA 0.879 59.063 58.200 -0.027 0.000 1.198 66 S CB -1.171 62.018 63.200 -0.019 0.000 0.903 66 S HN 0.447 nan 8.310 nan 0.000 0.493 67 K N 0.443 120.856 120.400 0.022 0.000 2.211 67 K HA 0.472 4.792 4.320 -0.000 0.000 0.237 67 K C 0.340 176.971 176.600 0.052 0.000 1.002 67 K CA -1.012 55.279 56.287 0.008 0.000 0.885 67 K CB 1.081 33.552 32.500 -0.047 0.000 1.136 67 K HN 0.097 nan 8.250 nan 0.000 0.448 68 K N 0.807 121.174 120.400 -0.055 0.000 2.107 68 K HA 0.079 4.399 4.320 -0.000 0.000 0.251 68 K C -0.100 176.221 176.600 -0.465 0.000 1.012 68 K CA -0.412 55.806 56.287 -0.116 0.000 0.920 68 K CB 0.374 32.834 32.500 -0.067 0.000 1.033 68 K HN 0.487 nan 8.250 nan 0.000 0.478 69 H N -0.748 117.942 119.070 -0.633 0.000 2.815 69 H HA 0.251 4.807 4.556 -0.000 0.000 0.350 69 H C 0.037 175.169 175.328 -0.328 0.000 1.080 69 H CA 1.147 56.779 56.048 -0.693 0.000 1.433 69 H CB 0.615 30.202 29.762 -0.291 0.000 1.432 69 H HN 0.670 nan 8.280 nan 0.000 0.592 70 G N 1.627 109.919 108.800 -0.847 0.000 2.782 70 G HA2 0.493 4.452 3.960 -0.000 0.000 0.304 70 G HA3 0.493 4.452 3.960 -0.000 0.000 0.304 70 G C -0.468 174.128 174.900 -0.506 0.000 1.315 70 G CA -0.499 44.303 45.100 -0.497 0.000 0.791 70 G HN 0.886 nan 8.290 nan 0.000 0.519 71 G N -0.836 107.829 108.800 -0.225 0.000 2.502 71 G HA2 0.569 4.528 3.960 -0.000 0.000 0.305 71 G HA3 0.569 4.528 3.960 -0.000 0.000 0.305 71 G C -0.984 173.859 174.900 -0.095 0.000 1.190 71 G CA -0.938 44.092 45.100 -0.118 0.000 0.933 71 G HN 0.346 nan 8.290 nan 0.000 0.503 72 P HA -0.063 nan 4.420 nan 0.000 0.220 72 P C 1.038 178.322 177.300 -0.027 0.000 1.148 72 P CA 1.143 64.231 63.100 -0.020 0.000 0.803 72 P CB 0.311 32.026 31.700 0.024 0.000 0.782 73 K N -0.778 119.607 120.400 -0.026 0.000 2.426 73 K HA 0.057 4.377 4.320 -0.000 0.000 0.193 73 K C 0.337 176.915 176.600 -0.038 0.000 1.028 73 K CA 0.125 56.398 56.287 -0.024 0.000 1.047 73 K CB -0.029 32.462 32.500 -0.015 0.000 0.821 73 K HN 0.213 nan 8.250 nan 0.000 0.513 74 D N 1.287 121.652 120.400 -0.058 0.000 2.304 74 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 74 D C 0.803 177.059 176.300 -0.073 0.000 1.089 74 D CA 0.072 54.031 54.000 -0.068 0.000 0.910 74 D CB 1.693 42.438 40.800 -0.092 0.000 1.199 74 D HN 0.083 nan 8.370 nan 0.000 0.426 75 E N 1.103 121.265 120.200 -0.063 0.000 2.072 75 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 75 E C 0.123 176.673 176.600 -0.083 0.000 0.985 75 E CA 0.843 57.205 56.400 -0.063 0.000 0.801 75 E CB 0.247 29.918 29.700 -0.048 0.000 0.750 75 E HN 0.283 nan 8.360 nan 0.000 0.452 76 E N 0.891 121.037 120.200 -0.090 0.000 1.941 76 E HA 0.085 4.435 4.350 -0.000 0.000 0.275 76 E C -0.989 175.510 176.600 -0.169 0.000 1.113 76 E CA -0.173 56.160 56.400 -0.112 0.000 0.878 76 E CB 0.118 29.763 29.700 -0.092 0.000 1.070 76 E HN 0.232 nan 8.360 nan 0.000 0.399 77 R N 1.974 122.358 120.500 -0.193 0.000 2.716 77 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 77 R C -0.900 175.271 176.300 -0.216 0.000 1.028 77 R CA -0.959 54.975 56.100 -0.276 0.000 0.883 77 R CB 0.643 30.813 30.300 -0.216 0.000 1.250 77 R HN 0.360 nan 8.270 nan 0.000 0.465 78 H N 0.017 119.006 119.070 -0.135 0.000 2.707 78 H HA 0.080 4.636 4.556 -0.000 0.000 0.359 78 H C 1.170 176.394 175.328 -0.174 0.000 1.113 78 H CA -0.564 55.401 56.048 -0.138 0.000 1.422 78 H CB 1.547 31.284 29.762 -0.042 0.000 1.443 78 H HN 0.297 nan 8.280 nan 0.000 0.591 79 V N 2.611 122.438 119.914 -0.146 0.000 2.324 79 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 79 V C 2.337 178.423 176.094 -0.013 0.000 1.060 79 V CA 2.384 64.570 62.300 -0.191 0.000 1.042 79 V CB -0.777 30.793 31.823 -0.422 0.000 0.650 79 V HN 1.090 nan 8.190 nan 0.000 0.450 80 G N -0.705 108.128 108.800 0.055 0.000 2.776 80 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 80 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 80 G C 0.220 175.166 174.900 0.077 0.000 1.145 80 G CA 0.003 45.167 45.100 0.107 0.000 0.791 80 G HN 0.468 nan 8.290 nan 0.000 0.530 81 D N 0.755 121.197 120.400 0.070 0.000 2.383 81 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 81 D C 1.043 177.403 176.300 0.100 0.000 1.263 81 D CA 0.035 54.088 54.000 0.088 0.000 0.936 81 D CB 1.106 41.858 40.800 -0.081 0.000 1.053 81 D HN 0.129 nan 8.370 nan 0.000 0.507 82 L N 1.354 122.674 121.223 0.162 0.000 2.769 82 L HA 0.255 4.594 4.340 -0.000 0.000 0.240 82 L C 1.529 178.516 176.870 0.195 0.000 1.163 82 L CA -0.295 54.640 54.840 0.158 0.000 0.962 82 L CB -0.223 41.936 42.059 0.166 0.000 1.258 82 L HN 0.534 nan 8.230 nan 0.000 0.513 83 G N 1.053 109.966 108.800 0.188 0.000 2.514 83 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 83 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 83 G C -0.225 174.768 174.900 0.154 0.000 1.150 83 G CA -0.423 44.770 45.100 0.155 0.000 0.959 83 G HN 0.295 nan 8.290 nan 0.000 0.556 84 N N 0.311 119.077 118.700 0.111 0.000 2.314 84 N HA 0.591 5.331 4.740 -0.000 0.000 0.304 84 N C 0.091 175.612 175.510 0.018 0.000 1.073 84 N CA 0.268 53.365 53.050 0.078 0.000 0.822 84 N CB 2.253 40.771 38.487 0.052 0.000 1.280 84 N HN 1.231 nan 8.380 nan 0.000 0.489 85 V N -0.925 118.964 119.914 -0.040 0.000 2.713 85 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 85 V C 0.022 176.101 176.094 -0.024 0.000 1.052 85 V CA -0.325 61.895 62.300 -0.133 0.000 0.967 85 V CB 1.563 33.163 31.823 -0.372 0.000 1.019 85 V HN 0.565 nan 8.190 nan 0.000 0.459 86 T N 3.410 117.945 114.554 -0.031 0.000 2.815 86 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 86 T C -0.027 174.681 174.700 0.014 0.000 1.000 86 T CA 0.083 62.191 62.100 0.014 0.000 0.958 86 T CB 1.200 70.067 68.868 -0.003 0.000 0.944 86 T HN 1.329 nan 8.240 nan 0.000 0.442 87 A N 3.413 126.273 122.820 0.066 0.000 2.309 87 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 87 A C 0.394 177.995 177.584 0.027 0.000 1.165 87 A CA -0.844 51.214 52.037 0.036 0.000 0.821 87 A CB 0.282 19.314 19.000 0.055 0.000 1.102 87 A HN 0.865 nan 8.150 nan 0.000 0.500 88 D N 1.363 121.767 120.400 0.005 0.000 2.414 88 D HA 0.109 4.749 4.640 -0.000 0.000 0.259 88 D C 0.800 177.105 176.300 0.008 0.000 1.269 88 D CA -0.440 53.562 54.000 0.004 0.000 1.028 88 D CB 0.434 41.231 40.800 -0.005 0.000 1.093 88 D HN 0.215 nan 8.370 nan 0.000 0.545 89 K N -0.742 119.661 120.400 0.005 0.000 2.283 89 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 89 K C 1.135 177.737 176.600 0.004 0.000 1.048 89 K CA 0.693 56.984 56.287 0.007 0.000 0.948 89 K CB -0.646 31.857 32.500 0.004 0.000 0.742 89 K HN 0.455 nan 8.250 nan 0.000 0.458 90 N N -0.095 118.604 118.700 -0.001 0.000 2.398 90 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 90 N C 0.299 175.803 175.510 -0.010 0.000 1.122 90 N CA 0.910 53.956 53.050 -0.006 0.000 0.866 90 N CB 0.265 38.747 38.487 -0.008 0.000 0.970 90 N HN 0.290 nan 8.380 nan 0.000 0.462 91 G N -0.200 108.596 108.800 -0.007 0.000 2.136 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 91 G C -0.363 174.514 174.900 -0.038 0.000 0.989 91 G CA 0.446 45.535 45.100 -0.018 0.000 0.682 91 G HN 0.209 nan 8.290 nan 0.000 0.522 92 V N 0.512 120.406 119.914 -0.032 0.000 2.398 92 V HA 0.796 4.916 4.120 -0.000 0.000 0.286 92 V C 0.562 176.627 176.094 -0.049 0.000 1.026 92 V CA -0.284 61.989 62.300 -0.045 0.000 0.868 92 V CB 1.553 33.355 31.823 -0.035 0.000 0.982 92 V HN 1.141 nan 8.190 nan 0.000 0.443 93 A N 6.330 129.105 122.820 -0.076 0.000 2.288 93 A HA 0.807 5.127 4.320 -0.000 0.000 0.320 93 A C -0.623 176.898 177.584 -0.105 0.000 1.217 93 A CA -0.523 51.461 52.037 -0.089 0.000 0.840 93 A CB 0.474 19.400 19.000 -0.123 0.000 1.179 93 A HN 0.594 nan 8.150 nan 0.000 0.504 94 I N 3.167 123.684 120.570 -0.087 0.000 2.342 94 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 94 I C 0.134 176.182 176.117 -0.114 0.000 1.010 94 I CA -0.690 60.560 61.300 -0.085 0.000 1.308 94 I CB 1.081 39.048 38.000 -0.054 0.000 1.400 94 I HN 0.297 nan 8.210 nan 0.000 0.488 95 V N 5.833 125.668 119.914 -0.133 0.000 2.439 95 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 95 V C -0.216 175.828 176.094 -0.083 0.000 1.039 95 V CA -0.305 61.899 62.300 -0.159 0.000 0.913 95 V CB 1.577 33.264 31.823 -0.225 0.000 0.983 95 V HN 0.754 nan 8.190 nan 0.000 0.460 96 D N 4.650 125.015 120.400 -0.058 0.000 2.337 96 D HA 0.432 5.072 4.640 -0.000 0.000 0.238 96 D C -1.081 175.218 176.300 -0.001 0.000 1.331 96 D CA -0.111 53.874 54.000 -0.025 0.000 0.967 96 D CB 0.530 41.315 40.800 -0.024 0.000 1.382 96 D HN 0.417 nan 8.370 nan 0.000 0.549 97 I N 2.034 122.616 120.570 0.020 0.000 2.582 97 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 97 I C -0.587 175.563 176.117 0.054 0.000 1.066 97 I CA -1.191 60.139 61.300 0.050 0.000 1.053 97 I CB 2.511 40.569 38.000 0.098 0.000 1.241 97 I HN -0.006 nan 8.210 nan 0.000 0.421 98 V N 3.924 123.869 119.914 0.052 0.000 2.409 98 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 98 V C -1.043 175.087 176.094 0.061 0.000 1.020 98 V CA -0.401 61.932 62.300 0.056 0.000 0.848 98 V CB 1.865 33.713 31.823 0.041 0.000 0.990 98 V HN 0.702 nan 8.190 nan 0.000 0.430 99 D N 5.416 125.861 120.400 0.075 0.000 2.787 99 D HA 0.575 5.214 4.640 -0.000 0.000 0.246 99 D C -1.985 174.354 176.300 0.064 0.000 1.150 99 D CA -1.544 52.498 54.000 0.069 0.000 0.864 99 D CB 3.364 44.217 40.800 0.088 0.000 1.481 99 D HN 0.275 nan 8.370 nan 0.000 0.509 100 P HA 0.059 nan 4.420 nan 0.000 0.257 100 P C 0.802 178.128 177.300 0.043 0.000 1.241 100 P CA -0.059 63.067 63.100 0.044 0.000 0.816 100 P CB 0.722 32.439 31.700 0.029 0.000 1.150 101 L N 0.457 121.696 121.223 0.026 0.000 2.269 101 L HA 0.273 4.613 4.340 -0.000 0.000 0.200 101 L C 1.279 178.167 176.870 0.031 0.000 1.069 101 L CA 0.286 55.119 54.840 -0.012 0.000 0.804 101 L CB -0.781 41.230 42.059 -0.081 0.000 0.987 101 L HN -0.187 nan 8.230 nan 0.000 0.468 102 I N -1.467 119.144 120.570 0.067 0.000 2.993 102 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 102 I C 0.389 176.589 176.117 0.138 0.000 1.215 102 I CA 0.178 61.552 61.300 0.124 0.000 1.393 102 I CB 0.391 38.466 38.000 0.125 0.000 1.371 102 I HN 0.129 nan 8.210 nan 0.000 0.602 103 S N 3.479 119.268 115.700 0.149 0.000 2.618 103 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 103 S C 0.015 174.647 174.600 0.054 0.000 1.138 103 S CA -0.946 57.323 58.200 0.115 0.000 0.844 103 S CB 1.681 64.966 63.200 0.143 0.000 1.127 103 S HN 0.719 nan 8.310 nan 0.000 0.474 104 L N 2.303 123.545 121.223 0.032 0.000 2.667 104 L HA 0.354 4.693 4.340 -0.000 0.000 0.232 104 L C 0.365 177.232 176.870 -0.006 0.000 1.138 104 L CA -0.058 54.775 54.840 -0.011 0.000 0.921 104 L CB 0.103 42.162 42.059 -0.000 0.000 1.180 104 L HN 0.686 nan 8.230 nan 0.000 0.487 105 S N -1.653 114.054 115.700 0.012 0.000 2.596 105 S HA 0.816 5.286 4.470 -0.000 0.000 0.270 105 S C -0.039 174.561 174.600 0.000 0.000 1.155 105 S CA -0.139 58.063 58.200 0.002 0.000 0.827 105 S CB 2.286 65.488 63.200 0.003 0.000 1.130 105 S HN 0.311 nan 8.310 nan 0.000 0.467 106 G N 1.478 110.267 108.800 -0.018 0.000 2.645 106 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 106 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 106 G C 0.346 175.212 174.900 -0.056 0.000 1.331 106 G CA 0.419 45.490 45.100 -0.049 0.000 0.890 106 G HN 0.903 nan 8.290 nan 0.000 0.572 107 E N -0.880 119.227 120.200 -0.155 0.000 2.110 107 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 107 E C 1.694 178.290 176.600 -0.007 0.000 0.988 107 E CA 1.557 57.846 56.400 -0.184 0.000 0.804 107 E CB -0.074 29.350 29.700 -0.459 0.000 0.745 107 E HN 0.563 nan 8.360 nan 0.000 0.458 108 Y N -0.053 120.317 120.300 0.116 0.000 2.532 108 Y HA 0.161 4.711 4.550 -0.000 0.000 0.283 108 Y C 0.870 176.898 175.900 0.213 0.000 1.181 108 Y CA -0.985 57.233 58.100 0.196 0.000 1.256 108 Y CB 0.732 39.250 38.460 0.096 0.000 1.112 108 Y HN -0.171 nan 8.280 nan 0.000 0.521 109 S N 1.906 117.726 115.700 0.201 0.000 2.546 109 S HA 0.015 4.485 4.470 -0.000 0.000 0.290 109 S C 1.178 175.738 174.600 -0.066 0.000 1.290 109 S CA -0.258 57.975 58.200 0.055 0.000 1.069 109 S CB 0.086 63.280 63.200 -0.010 0.000 0.846 109 S HN 0.552 nan 8.310 nan 0.000 0.495 110 I N 3.518 124.012 120.570 -0.127 0.000 3.883 110 I HA 0.350 4.520 4.170 -0.000 0.000 0.326 110 I C -0.128 175.816 176.117 -0.289 0.000 1.283 110 I CA -0.474 60.659 61.300 -0.279 0.000 1.161 110 I CB 0.048 37.904 38.000 -0.240 0.000 1.012 110 I HN 0.372 nan 8.210 nan 0.000 0.421 111 I N 3.695 124.135 120.570 -0.217 0.000 2.683 111 I HA 0.127 4.296 4.170 -0.000 0.000 0.286 111 I C 1.550 177.574 176.117 -0.155 0.000 1.175 111 I CA 1.289 62.480 61.300 -0.181 0.000 1.429 111 I CB -0.211 37.717 38.000 -0.119 0.000 1.371 111 I HN 0.598 nan 8.210 nan 0.000 0.569 112 G N 6.072 114.792 108.800 -0.133 0.000 2.179 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 112 G C 0.619 175.453 174.900 -0.111 0.000 0.977 112 G CA -0.074 44.968 45.100 -0.097 0.000 0.641 112 G HN 0.601 nan 8.290 nan 0.000 0.533 113 R N -0.652 119.743 120.500 -0.175 0.000 2.740 113 R HA 0.736 5.076 4.340 -0.000 0.000 0.223 113 R C -0.478 175.752 176.300 -0.116 0.000 1.362 113 R CA -0.253 55.735 56.100 -0.186 0.000 1.069 113 R CB 0.570 30.648 30.300 -0.371 0.000 1.739 113 R HN 0.121 nan 8.270 nan 0.000 0.533 114 T N 1.147 115.656 114.554 -0.075 0.000 2.824 114 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 114 T C -0.795 173.894 174.700 -0.019 0.000 0.993 114 T CA -0.602 61.480 62.100 -0.032 0.000 0.967 114 T CB 1.521 70.385 68.868 -0.006 0.000 0.960 114 T HN 0.242 nan 8.240 nan 0.000 0.441 115 M N 3.941 123.526 119.600 -0.024 0.000 2.233 115 M HA 0.584 5.064 4.480 -0.000 0.000 0.355 115 M C -1.297 174.963 176.300 -0.067 0.000 1.191 115 M CA -0.269 55.000 55.300 -0.051 0.000 1.101 115 M CB 0.683 33.282 32.600 -0.001 0.000 1.592 115 M HN 0.366 nan 8.290 nan 0.000 0.461 116 V N 5.152 125.011 119.914 -0.092 0.000 2.588 116 V HA 0.624 4.743 4.120 -0.000 0.000 0.304 116 V C -1.148 174.936 176.094 -0.016 0.000 1.042 116 V CA -0.948 61.266 62.300 -0.144 0.000 0.877 116 V CB 1.864 33.439 31.823 -0.414 0.000 0.996 116 V HN 0.658 nan 8.190 nan 0.000 0.425 117 V N 4.683 124.597 119.914 -0.000 0.000 2.513 117 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 117 V C -0.486 175.583 176.094 -0.042 0.000 1.035 117 V CA -0.184 62.184 62.300 0.114 0.000 0.889 117 V CB 1.485 33.386 31.823 0.130 0.000 0.988 117 V HN 0.918 nan 8.190 nan 0.000 0.440 118 H N 3.521 122.679 119.070 0.145 0.000 2.615 118 H HA 0.329 4.885 4.556 -0.000 0.000 0.346 118 H C 0.552 176.034 175.328 0.257 0.000 1.200 118 H CA -0.193 55.960 56.048 0.174 0.000 1.264 118 H CB 2.131 32.014 29.762 0.203 0.000 1.699 118 H HN 0.816 nan 8.280 nan 0.000 0.567 119 E N 1.112 121.516 120.200 0.341 0.000 2.106 119 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 119 E C -0.357 176.381 176.600 0.230 0.000 0.984 119 E CA 1.143 57.709 56.400 0.276 0.000 0.806 119 E CB 0.403 30.208 29.700 0.175 0.000 0.750 119 E HN 0.415 nan 8.360 nan 0.000 0.458 120 K N 0.224 120.717 120.400 0.154 0.000 2.395 120 K HA 0.416 4.735 4.320 -0.000 0.000 0.245 120 K C -2.700 173.888 176.600 -0.019 0.000 1.017 120 K CA -2.393 53.898 56.287 0.007 0.000 0.852 120 K CB 1.755 34.276 32.500 0.035 0.000 1.311 120 K HN -0.155 nan 8.250 nan 0.000 0.452 121 P HA -0.074 nan 4.420 nan 0.000 0.269 121 P C -1.015 176.308 177.300 0.037 0.000 1.209 121 P CA 0.044 63.128 63.100 -0.027 0.000 0.776 121 P CB 0.391 32.068 31.700 -0.039 0.000 0.876 122 D N 1.934 122.385 120.400 0.084 0.000 2.317 122 D HA 0.001 4.641 4.640 -0.000 0.000 0.252 122 D C 0.401 176.775 176.300 0.124 0.000 1.174 122 D CA -0.168 53.922 54.000 0.150 0.000 0.866 122 D CB 0.429 41.396 40.800 0.279 0.000 1.127 122 D HN 0.315 nan 8.370 nan 0.000 0.467 123 D N 3.902 124.366 120.400 0.106 0.000 2.336 123 D HA -0.063 4.577 4.640 -0.000 0.000 0.229 123 D C 1.194 177.552 176.300 0.096 0.000 1.061 123 D CA -0.115 53.931 54.000 0.077 0.000 0.875 123 D CB -0.538 40.289 40.800 0.046 0.000 0.904 123 D HN 0.564 nan 8.370 nan 0.000 0.525 124 L N -1.361 119.958 121.223 0.160 0.000 4.040 124 L HA -0.236 4.104 4.340 -0.000 0.000 0.410 124 L C 1.337 178.244 176.870 0.061 0.000 1.187 124 L CA 0.203 55.099 54.840 0.092 0.000 0.956 124 L CB -2.199 39.880 42.059 0.033 0.000 2.022 124 L HN 0.421 nan 8.230 nan 0.000 0.897 125 G N -0.235 108.662 108.800 0.161 0.000 2.162 125 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 125 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 125 G C 0.610 175.534 174.900 0.039 0.000 0.976 125 G CA 0.598 45.761 45.100 0.105 0.000 0.655 125 G HN 0.533 nan 8.290 nan 0.000 0.533 126 R N -0.050 120.471 120.500 0.034 0.000 2.586 126 R HA 0.347 4.687 4.340 -0.000 0.000 0.336 126 R C 2.221 178.529 176.300 0.014 0.000 1.060 126 R CA 0.443 56.552 56.100 0.015 0.000 1.079 126 R CB 0.333 30.639 30.300 0.010 0.000 1.317 126 R HN 0.265 nan 8.270 nan 0.000 0.568 127 G N -0.171 108.640 108.800 0.018 0.000 2.650 127 G HA2 0.053 4.013 3.960 -0.000 0.000 0.214 127 G HA3 0.053 4.013 3.960 -0.000 0.000 0.214 127 G C 1.015 175.918 174.900 0.005 0.000 1.136 127 G CA 0.496 45.603 45.100 0.011 0.000 0.789 127 G HN 0.423 nan 8.290 nan 0.000 0.536 128 G N -0.165 108.637 108.800 0.003 0.000 2.147 128 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.244 128 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.244 128 G C 0.006 174.905 174.900 -0.002 0.000 1.005 128 G CA 0.516 45.616 45.100 0.000 0.000 0.713 128 G HN 1.155 nan 8.290 nan 0.000 0.515 129 N N -1.738 116.960 118.700 -0.003 0.000 2.647 129 N HA 0.517 5.257 4.740 -0.000 0.000 0.266 129 N C 0.554 176.058 175.510 -0.009 0.000 1.373 129 N CA -0.283 52.764 53.050 -0.005 0.000 0.807 129 N CB 0.723 39.207 38.487 -0.006 0.000 1.513 129 N HN 0.077 nan 8.380 nan 0.000 0.505 130 E N -0.229 119.964 120.200 -0.011 0.000 2.077 130 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 130 E C 0.976 177.561 176.600 -0.024 0.000 0.989 130 E CA 1.334 57.725 56.400 -0.015 0.000 0.800 130 E CB 0.018 29.709 29.700 -0.014 0.000 0.746 130 E HN 0.669 nan 8.360 nan 0.000 0.452 131 E N 0.431 120.614 120.200 -0.029 0.000 2.160 131 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 131 E C 1.919 178.479 176.600 -0.068 0.000 0.991 131 E CA 1.298 57.668 56.400 -0.049 0.000 0.810 131 E CB -0.460 29.217 29.700 -0.039 0.000 0.742 131 E HN 0.189 nan 8.360 nan 0.000 0.466 132 S N -1.334 114.343 115.700 -0.039 0.000 2.383 132 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 132 S C 1.959 176.555 174.600 -0.006 0.000 1.030 132 S CA 1.804 59.990 58.200 -0.023 0.000 1.002 132 S CB -0.614 62.590 63.200 0.008 0.000 0.829 132 S HN 0.429 nan 8.310 nan 0.000 0.467 133 T N 0.088 114.638 114.554 -0.007 0.000 3.148 133 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 133 T C 1.337 176.040 174.700 0.005 0.000 1.134 133 T CA 0.604 62.712 62.100 0.013 0.000 1.051 133 T CB -0.084 68.782 68.868 -0.004 0.000 0.959 133 T HN 0.449 nan 8.240 nan 0.000 0.525 134 K N -0.338 120.019 120.400 -0.070 0.000 2.312 134 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 134 K C 1.963 178.348 176.600 -0.359 0.000 1.121 134 K CA 0.895 57.115 56.287 -0.111 0.000 0.923 134 K CB 0.446 32.876 32.500 -0.117 0.000 1.162 134 K HN 0.257 nan 8.250 nan 0.000 0.478 135 T N -3.221 111.036 114.554 -0.494 0.000 3.058 135 T HA 0.242 4.592 4.350 -0.000 0.000 0.278 135 T C 1.253 175.562 174.700 -0.653 0.000 0.974 135 T CA 0.370 62.091 62.100 -0.632 0.000 0.893 135 T CB 1.044 69.724 68.868 -0.314 0.000 1.138 135 T HN 0.317 nan 8.240 nan 0.000 0.529 136 G N 2.616 111.059 108.800 -0.596 0.000 2.168 136 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 136 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 136 G C 0.460 175.321 174.900 -0.065 0.000 0.977 136 G CA 0.183 45.172 45.100 -0.184 0.000 0.659 136 G HN 0.656 nan 8.290 nan 0.000 0.533 137 N N -2.255 116.391 118.700 -0.091 0.000 2.741 137 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 137 N C 1.400 176.904 175.510 -0.009 0.000 1.115 137 N CA 1.536 54.565 53.050 -0.036 0.000 0.724 137 N CB -1.394 37.085 38.487 -0.012 0.000 1.090 137 N HN 1.566 nan 8.380 nan 0.000 0.558 138 A N -0.066 122.736 122.820 -0.031 0.000 2.206 138 A HA 0.428 4.748 4.320 -0.000 0.000 0.211 138 A C 1.588 179.231 177.584 0.099 0.000 1.158 138 A CA 1.770 53.806 52.037 -0.002 0.000 0.761 138 A CB -0.213 18.706 19.000 -0.135 0.000 0.801 138 A HN 1.217 nan 8.150 nan 0.000 0.473 139 G N -0.394 108.468 108.800 0.104 0.000 2.598 139 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.244 139 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.244 139 G C 0.400 175.475 174.900 0.292 0.000 1.302 139 G CA 0.378 45.574 45.100 0.161 0.000 0.903 139 G HN 1.763 nan 8.290 nan 0.000 0.575 140 S N -0.253 115.574 115.700 0.212 0.000 2.589 140 S HA 0.535 5.004 4.470 -0.000 0.000 0.265 140 S C 0.480 175.165 174.600 0.142 0.000 1.342 140 S CA 0.421 58.722 58.200 0.167 0.000 1.005 140 S CB 0.866 64.122 63.200 0.095 0.000 0.909 140 S HN 0.821 nan 8.310 nan 0.000 0.555 141 R N 1.367 121.871 120.500 0.006 0.000 2.198 141 R HA 0.362 4.701 4.340 -0.000 0.000 0.339 141 R C 0.399 176.638 176.300 -0.100 0.000 1.020 141 R CA -0.340 55.652 56.100 -0.181 0.000 0.864 141 R CB 0.486 30.667 30.300 -0.199 0.000 1.105 141 R HN 0.645 nan 8.270 nan 0.000 0.463 142 L N 1.346 122.512 121.223 -0.095 0.000 2.249 142 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 142 L C 0.758 177.591 176.870 -0.061 0.000 1.090 142 L CA 0.371 55.181 54.840 -0.051 0.000 0.802 142 L CB 0.129 42.167 42.059 -0.036 0.000 0.947 142 L HN 0.636 nan 8.230 nan 0.000 0.453 143 A N -0.764 122.007 122.820 -0.081 0.000 2.605 143 A HA 0.602 4.922 4.320 -0.000 0.000 0.294 143 A C -1.195 176.346 177.584 -0.071 0.000 1.062 143 A CA -0.573 51.427 52.037 -0.061 0.000 0.682 143 A CB 1.122 20.096 19.000 -0.044 0.000 1.278 143 A HN 0.211 nan 8.150 nan 0.000 0.410 144 C N -0.736 118.532 119.300 -0.054 0.000 3.321 144 C HA 1.065 5.524 4.460 -0.000 0.000 0.329 144 C C 0.095 175.070 174.990 -0.025 0.000 1.394 144 C CA -0.007 58.979 59.018 -0.054 0.000 1.291 144 C CB 1.224 28.908 27.740 -0.093 0.000 1.606 144 C HN 2.536 nan 8.230 nan 0.000 0.463 145 G N -0.067 108.724 108.800 -0.015 0.000 2.673 145 G HA2 0.624 4.583 3.960 -0.000 0.000 0.292 145 G HA3 0.624 4.583 3.960 -0.000 0.000 0.292 145 G C -1.622 173.275 174.900 -0.005 0.000 1.450 145 G CA -0.485 44.612 45.100 -0.004 0.000 0.837 145 G HN 1.304 nan 8.290 nan 0.000 0.505 146 V N 1.142 121.052 119.914 -0.007 0.000 2.583 146 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 146 V C 0.509 176.589 176.094 -0.024 0.000 1.051 146 V CA -0.311 61.977 62.300 -0.020 0.000 1.010 146 V CB 1.249 33.062 31.823 -0.017 0.000 0.988 146 V HN 0.534 nan 8.190 nan 0.000 0.478 147 I N 4.201 124.731 120.570 -0.066 0.000 2.379 147 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 147 I C 0.938 176.999 176.117 -0.093 0.000 1.063 147 I CA 0.530 61.766 61.300 -0.107 0.000 1.351 147 I CB 0.734 38.564 38.000 -0.285 0.000 1.410 147 I HN 0.747 nan 8.210 nan 0.000 0.505 148 G N 6.451 115.227 108.800 -0.041 0.000 2.473 148 G HA2 0.668 4.627 3.960 -0.000 0.000 0.321 148 G HA3 0.668 4.627 3.960 -0.000 0.000 0.321 148 G C -0.436 174.459 174.900 -0.007 0.000 1.200 148 G CA -0.840 44.247 45.100 -0.022 0.000 0.963 148 G HN 0.477 nan 8.290 nan 0.000 0.483 149 I N 1.234 121.801 120.570 -0.005 0.000 2.618 149 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 149 I C 0.945 177.084 176.117 0.036 0.000 1.146 149 I CA 0.151 61.458 61.300 0.011 0.000 1.425 149 I CB 0.938 38.940 38.000 0.003 0.000 1.383 149 I HN 0.477 nan 8.210 nan 0.000 0.562 150 A N 7.168 130.022 122.820 0.057 0.000 2.330 150 A HA 0.511 4.831 4.320 -0.000 0.000 0.329 150 A C -0.089 177.528 177.584 0.055 0.000 1.135 150 A CA -0.762 51.318 52.037 0.072 0.000 0.817 150 A CB 1.157 20.229 19.000 0.119 0.000 1.269 150 A HN 0.747 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.430 120.400 0.049 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.308 56.287 0.036 0.000 0.838 151 K CB 0.000 32.518 32.500 0.029 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543