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 1spd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N 0.082 114.639 114.554 0.005 0.000 0.541 2 T HA -0.133 4.213 4.350 -0.007 0.000 0.774 2 T C 0.077 174.787 174.700 0.017 0.000 0.992 2 T CA 0.927 63.035 62.100 0.013 0.000 4.077 2 T CB -0.338 68.539 68.868 0.015 0.000 2.303 2 T HN 1.627 nan 8.240 nan 0.000 0.398 3 K N 1.347 121.769 120.400 0.036 0.000 2.327 3 K HA 0.069 4.385 4.320 -0.007 0.000 0.249 3 K C 0.797 177.438 176.600 0.068 0.000 1.244 3 K CA 0.621 56.948 56.287 0.066 0.000 1.253 3 K CB -0.492 32.056 32.500 0.080 0.000 0.748 3 K HN 0.773 nan 8.250 nan 0.000 0.518 4 A N 3.543 126.407 122.820 0.072 0.000 2.292 4 A HA 0.471 4.787 4.320 -0.007 0.000 0.265 4 A C -0.150 177.513 177.584 0.133 0.000 1.133 4 A CA -0.483 51.559 52.037 0.009 0.000 0.807 4 A CB 1.142 20.010 19.000 -0.220 0.000 1.102 4 A HN 0.598 nan 8.150 nan 0.000 0.502 5 V N -2.241 117.692 119.914 0.032 0.000 3.181 5 V HA 0.683 4.799 4.120 -0.007 0.000 0.307 5 V C -1.340 174.845 176.094 0.152 0.000 1.310 5 V CA 0.096 62.501 62.300 0.174 0.000 1.067 5 V CB 2.054 33.951 31.823 0.123 0.000 1.081 5 V HN 1.580 nan 8.190 nan 0.000 0.453 6 C N 1.196 120.627 119.300 0.219 0.000 3.213 6 C HA 0.568 5.024 4.460 -0.007 0.000 0.424 6 C C -1.549 173.541 174.990 0.168 0.000 0.995 6 C CA -0.095 59.033 59.018 0.183 0.000 1.109 6 C CB 0.316 28.209 27.740 0.255 0.000 1.526 6 C HN 1.431 nan 8.230 nan 0.000 0.616 7 V N 7.629 127.609 119.914 0.109 0.000 2.482 7 V HA 0.642 4.758 4.120 -0.007 0.000 0.295 7 V C -1.192 174.943 176.094 0.068 0.000 1.026 7 V CA -0.490 61.863 62.300 0.089 0.000 0.856 7 V CB 1.442 33.306 31.823 0.069 0.000 1.001 7 V HN 0.761 nan 8.190 nan 0.000 0.424 8 L N 5.986 127.253 121.223 0.073 0.000 2.350 8 L HA 0.705 5.041 4.340 -0.007 0.000 0.275 8 L C 0.172 177.061 176.870 0.033 0.000 1.099 8 L CA 0.095 54.966 54.840 0.051 0.000 0.808 8 L CB 0.928 43.028 42.059 0.069 0.000 1.149 8 L HN 0.826 nan 8.230 nan 0.000 0.442 9 K N 0.341 120.750 120.400 0.015 0.000 2.685 9 K HA 0.696 5.012 4.320 -0.007 0.000 0.290 9 K C -0.660 175.937 176.600 -0.005 0.000 1.018 9 K CA -0.575 55.715 56.287 0.006 0.000 0.860 9 K CB 2.535 35.040 32.500 0.009 0.000 1.498 9 K HN 0.832 nan 8.250 nan 0.000 0.390 10 G N 0.086 108.881 108.800 -0.008 0.000 2.348 10 G HA2 0.102 4.058 3.960 -0.007 0.000 0.296 10 G HA3 0.102 4.058 3.960 -0.007 0.000 0.296 10 G C -0.918 173.976 174.900 -0.011 0.000 1.258 10 G CA -0.239 44.852 45.100 -0.014 0.000 0.868 10 G HN 0.620 nan 8.290 nan 0.000 0.488 11 D N -0.025 120.368 120.400 -0.012 0.000 2.309 11 D HA 0.184 4.820 4.640 -0.007 0.000 0.212 11 D C 1.523 177.819 176.300 -0.006 0.000 0.968 11 D CA 0.775 54.770 54.000 -0.008 0.000 0.882 11 D CB -0.275 40.520 40.800 -0.007 0.000 0.918 11 D HN 0.676 nan 8.370 nan 0.000 0.503 12 G N 1.306 110.101 108.800 -0.009 0.000 2.414 12 G HA2 0.226 4.182 3.960 -0.007 0.000 0.236 12 G HA3 0.226 4.182 3.960 -0.007 0.000 0.236 12 G C -1.425 173.471 174.900 -0.006 0.000 1.293 12 G CA -0.983 44.113 45.100 -0.007 0.000 0.869 12 G HN 0.086 nan 8.290 nan 0.000 0.556 13 P HA 0.100 nan 4.420 nan 0.000 0.249 13 P C -0.008 177.288 177.300 -0.008 0.000 1.544 13 P CA 0.046 63.143 63.100 -0.004 0.000 0.932 13 P CB -0.083 31.616 31.700 -0.002 0.000 1.524 14 V N -2.177 117.731 119.914 -0.011 0.000 2.960 14 V HA 0.727 4.843 4.120 -0.007 0.000 0.315 14 V C -0.333 175.758 176.094 -0.005 0.000 1.087 14 V CA -0.929 61.362 62.300 -0.015 0.000 0.982 14 V CB 1.777 33.581 31.823 -0.032 0.000 1.039 14 V HN 0.236 nan 8.190 nan 0.000 0.437 15 Q N 1.048 120.848 119.800 -0.001 0.000 2.832 15 Q HA 0.818 5.154 4.340 -0.007 0.000 0.329 15 Q C -0.490 175.527 176.000 0.029 0.000 0.816 15 Q CA -0.764 55.048 55.803 0.015 0.000 0.804 15 Q CB 1.712 30.456 28.738 0.011 0.000 1.376 15 Q HN 1.820 nan 8.270 nan 0.000 0.503 16 G N 0.388 109.213 108.800 0.043 0.000 2.318 16 G HA2 0.403 4.359 3.960 -0.007 0.000 0.306 16 G HA3 0.403 4.359 3.960 -0.007 0.000 0.306 16 G C -1.611 173.335 174.900 0.075 0.000 1.696 16 G CA -0.932 44.202 45.100 0.056 0.000 0.905 16 G HN 0.443 nan 8.290 nan 0.000 0.700 17 I N 3.014 123.623 120.570 0.065 0.000 2.325 17 I HA 0.474 4.640 4.170 -0.007 0.000 0.291 17 I C 0.387 176.564 176.117 0.100 0.000 1.019 17 I CA -0.609 60.739 61.300 0.081 0.000 1.302 17 I CB 1.461 39.497 38.000 0.061 0.000 1.401 17 I HN 0.427 nan 8.210 nan 0.000 0.485 18 I N 6.771 127.424 120.570 0.139 0.000 2.465 18 I HA 0.422 4.588 4.170 -0.007 0.000 0.291 18 I C -0.971 175.230 176.117 0.140 0.000 1.014 18 I CA -0.477 60.899 61.300 0.126 0.000 1.093 18 I CB 1.517 39.628 38.000 0.184 0.000 1.267 18 I HN 0.644 nan 8.210 nan 0.000 0.431 19 N N 6.116 124.855 118.700 0.066 0.000 2.443 19 N HA 0.636 5.372 4.740 -0.007 0.000 0.293 19 N C -1.748 173.724 175.510 -0.064 0.000 1.159 19 N CA -0.302 52.835 53.050 0.146 0.000 0.904 19 N CB 1.504 40.147 38.487 0.260 0.000 1.214 19 N HN 0.277 nan 8.380 nan 0.000 0.513 20 F N 0.182 120.153 119.950 0.034 0.000 2.579 20 F HA 0.332 4.856 4.527 -0.006 0.000 0.325 20 F C -0.312 175.437 175.800 -0.084 0.000 1.162 20 F CA -0.584 57.386 58.000 -0.050 0.000 0.946 20 F CB 1.754 40.746 39.000 -0.014 0.000 1.211 20 F HN 0.239 nan 8.300 nan 0.000 0.447 21 E N 3.277 123.457 120.200 -0.032 0.000 2.182 21 E HA 0.246 4.592 4.350 -0.007 0.000 0.258 21 E C -1.147 175.410 176.600 -0.072 0.000 0.879 21 E CA -0.624 55.745 56.400 -0.051 0.000 0.754 21 E CB 2.202 31.845 29.700 -0.095 0.000 1.162 21 E HN 0.483 nan 8.360 nan 0.000 0.419 22 Q N 4.831 124.623 119.800 -0.013 0.000 2.294 22 Q HA 0.229 4.564 4.340 -0.007 0.000 0.264 22 Q C -0.742 175.256 176.000 -0.004 0.000 0.992 22 Q CA -0.481 55.313 55.803 -0.015 0.000 0.747 22 Q CB 1.194 29.937 28.738 0.009 0.000 1.262 22 Q HN 0.423 nan 8.270 nan 0.000 0.452 23 K N 1.427 121.822 120.400 -0.009 0.000 2.959 23 K HA 0.112 4.428 4.320 -0.007 0.000 0.336 23 K C -0.171 176.431 176.600 0.003 0.000 0.984 23 K CA -0.590 55.697 56.287 0.000 0.000 1.325 23 K CB -0.054 32.446 32.500 -0.001 0.000 1.390 23 K HN 0.601 nan 8.250 nan 0.000 0.615 24 E N 1.767 121.970 120.200 0.005 0.000 2.396 24 E HA -0.230 4.116 4.350 -0.007 0.000 0.348 24 E C 0.657 177.263 176.600 0.010 0.000 0.669 24 E CA 0.952 57.356 56.400 0.007 0.000 1.277 24 E CB -0.424 29.280 29.700 0.007 0.000 0.570 24 E HN 0.622 nan 8.360 nan 0.000 0.433 25 S N 3.246 118.952 115.700 0.010 0.000 2.231 25 S HA -0.434 4.032 4.470 -0.007 0.000 0.510 25 S C 0.582 175.193 174.600 0.018 0.000 0.966 25 S CA 2.559 60.766 58.200 0.012 0.000 3.134 25 S CB -0.770 62.436 63.200 0.011 0.000 2.216 25 S HN 0.877 nan 8.310 nan 0.000 0.542 26 N N -0.670 118.045 118.700 0.024 0.000 2.509 26 N HA 0.664 5.400 4.740 -0.007 0.000 0.280 26 N C -0.001 175.533 175.510 0.040 0.000 1.306 26 N CA -0.328 52.746 53.050 0.040 0.000 0.782 26 N CB 1.608 40.124 38.487 0.049 0.000 1.493 26 N HN 1.077 nan 8.380 nan 0.000 0.498 27 G N -0.529 108.305 108.800 0.057 0.000 2.352 27 G HA2 -0.020 3.935 3.960 -0.007 0.000 0.324 27 G HA3 -0.020 3.935 3.960 -0.007 0.000 0.324 27 G C -2.945 171.972 174.900 0.029 0.000 1.249 27 G CA -0.696 44.425 45.100 0.036 0.000 1.053 27 G HN 0.689 nan 8.290 nan 0.000 0.492 28 P HA 0.300 nan 4.420 nan 0.000 0.257 28 P C 0.303 177.591 177.300 -0.020 0.000 1.227 28 P CA 0.239 63.336 63.100 -0.004 0.000 0.981 28 P CB 0.434 32.125 31.700 -0.015 0.000 1.044 29 V N 5.848 125.768 119.914 0.009 0.000 2.529 29 V HA -0.006 4.110 4.120 -0.007 0.000 0.292 29 V C 1.139 177.195 176.094 -0.064 0.000 1.028 29 V CA 0.311 62.621 62.300 0.016 0.000 1.074 29 V CB 0.113 31.998 31.823 0.103 0.000 0.958 29 V HN 0.422 nan 8.190 nan 0.000 0.481 30 K N 4.632 124.940 120.400 -0.152 0.000 2.263 30 K HA 0.581 4.897 4.320 -0.007 0.000 0.272 30 K C -0.815 175.518 176.600 -0.444 0.000 1.033 30 K CA -0.401 55.670 56.287 -0.360 0.000 0.884 30 K CB 1.956 34.144 32.500 -0.519 0.000 1.107 30 K HN 0.463 nan 8.250 nan 0.000 0.460 31 V N 4.997 124.689 119.914 -0.368 0.000 2.531 31 V HA 0.714 4.830 4.120 -0.007 0.000 0.301 31 V C -1.996 173.988 176.094 -0.183 0.000 1.034 31 V CA -0.394 61.664 62.300 -0.404 0.000 0.865 31 V CB 0.485 31.999 31.823 -0.514 0.000 0.995 31 V HN 0.834 nan 8.190 nan 0.000 0.424 32 W N 4.034 125.216 121.300 -0.196 0.000 3.118 32 W HA 1.024 5.678 4.660 -0.009 0.000 0.328 32 W C -0.255 176.182 176.519 -0.136 0.000 1.239 32 W CA -1.353 55.907 57.345 -0.140 0.000 1.176 32 W CB 0.635 30.043 29.460 -0.086 0.000 1.433 32 W HN 1.174 nan 8.180 nan 0.000 0.562 33 G N 0.140 109.036 108.800 0.161 0.000 2.327 33 G HA2 0.539 4.495 3.960 -0.007 0.000 0.291 33 G HA3 0.539 4.495 3.960 -0.007 0.000 0.291 33 G C -1.636 173.265 174.900 0.001 0.000 1.290 33 G CA -0.527 44.616 45.100 0.071 0.000 0.857 33 G HN 0.766 nan 8.290 nan 0.000 0.520 34 S N -1.167 114.538 115.700 0.007 0.000 2.661 34 S HA 0.856 5.322 4.470 -0.007 0.000 0.285 34 S C -0.942 173.660 174.600 0.003 0.000 1.138 34 S CA -0.295 57.894 58.200 -0.019 0.000 0.855 34 S CB 1.938 65.119 63.200 -0.030 0.000 1.136 34 S HN 1.597 nan 8.310 nan 0.000 0.484 35 I N 0.141 120.698 120.570 -0.022 0.000 2.685 35 I HA 0.562 4.728 4.170 -0.007 0.000 0.289 35 I C -1.544 174.558 176.117 -0.024 0.000 1.292 35 I CA -0.568 60.731 61.300 -0.001 0.000 1.050 35 I CB 1.364 39.386 38.000 0.035 0.000 1.301 35 I HN 0.347 nan 8.210 nan 0.000 0.425 36 K N 3.733 124.123 120.400 -0.017 0.000 2.502 36 K HA 0.685 5.001 4.320 -0.007 0.000 0.252 36 K C 0.927 177.509 176.600 -0.030 0.000 1.043 36 K CA 0.287 56.560 56.287 -0.023 0.000 0.999 36 K CB 0.830 33.321 32.500 -0.015 0.000 1.343 36 K HN 1.011 nan 8.250 nan 0.000 0.513 37 G N 0.439 109.224 108.800 -0.025 0.000 2.855 37 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.231 37 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.231 37 G C 0.472 175.353 174.900 -0.032 0.000 1.242 37 G CA 1.016 46.102 45.100 -0.023 0.000 0.789 37 G HN 0.549 nan 8.290 nan 0.000 0.517 38 L N 0.662 121.848 121.223 -0.062 0.000 2.482 38 L HA 0.600 4.936 4.340 -0.007 0.000 0.273 38 L C 0.438 177.291 176.870 -0.029 0.000 1.228 38 L CA 0.069 54.859 54.840 -0.083 0.000 0.827 38 L CB -0.216 41.703 42.059 -0.234 0.000 1.099 38 L HN 0.170 nan 8.230 nan 0.000 0.494 39 T N 1.827 116.392 114.554 0.018 0.000 2.871 39 T HA 0.018 4.364 4.350 -0.007 0.000 0.296 39 T C 0.367 175.179 174.700 0.186 0.000 0.998 39 T CA 0.046 62.201 62.100 0.093 0.000 1.162 39 T CB 0.259 69.209 68.868 0.136 0.000 0.947 39 T HN 0.774 nan 8.240 nan 0.000 0.536 40 E N 1.948 122.228 120.200 0.133 0.000 2.470 40 E HA 0.353 4.699 4.350 -0.007 0.000 0.258 40 E C 0.885 177.580 176.600 0.159 0.000 1.295 40 E CA 0.465 56.944 56.400 0.132 0.000 1.032 40 E CB 0.054 29.791 29.700 0.063 0.000 0.980 40 E HN 0.971 nan 8.360 nan 0.000 0.500 41 G N -0.527 108.321 108.800 0.081 0.000 2.631 41 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.504 41 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.504 41 G C -1.284 173.579 174.900 -0.062 0.000 1.306 41 G CA -0.415 44.677 45.100 -0.014 0.000 0.897 41 G HN 0.415 nan 8.290 nan 0.000 0.520 42 L N 1.480 122.592 121.223 -0.186 0.000 2.418 42 L HA 0.637 4.973 4.340 -0.007 0.000 0.265 42 L C 0.801 177.325 176.870 -0.577 0.000 1.143 42 L CA -0.240 54.490 54.840 -0.183 0.000 0.809 42 L CB 0.986 42.987 42.059 -0.096 0.000 1.124 42 L HN 0.672 nan 8.230 nan 0.000 0.456 43 H N 0.342 119.442 119.070 0.050 0.000 2.771 43 H HA 0.397 4.960 4.556 0.011 0.000 0.361 43 H C -0.113 175.283 175.328 0.112 0.000 1.108 43 H CA -0.690 55.417 56.048 0.099 0.000 1.201 43 H CB 1.847 31.679 29.762 0.118 0.000 1.681 43 H HN 0.727 nan 8.280 nan 0.000 0.534 44 G N 0.743 109.672 108.800 0.215 0.000 2.594 44 G HA2 0.286 4.242 3.960 -0.007 0.000 0.243 44 G HA3 0.286 4.242 3.960 -0.007 0.000 0.243 44 G C -1.046 173.855 174.900 0.002 0.000 1.229 44 G CA 0.061 45.160 45.100 -0.001 0.000 0.843 44 G HN 0.422 nan 8.290 nan 0.000 0.578 45 F N 1.101 120.695 119.950 -0.592 0.000 3.358 45 F HA 0.311 4.833 4.527 -0.008 0.000 0.396 45 F C 0.011 175.686 175.800 -0.210 0.000 1.225 45 F CA -0.734 57.109 58.000 -0.262 0.000 1.280 45 F CB 0.537 39.496 39.000 -0.069 0.000 2.012 45 F HN 0.638 nan 8.300 nan 0.000 0.685 46 H N 1.365 120.498 119.070 0.105 0.000 2.649 46 H HA 0.860 5.411 4.556 -0.009 0.000 0.337 46 H C -0.989 174.358 175.328 0.032 0.000 1.282 46 H CA -1.462 54.628 56.048 0.071 0.000 1.333 46 H CB 2.074 32.034 29.762 0.331 0.000 1.787 46 H HN 0.147 nan 8.280 nan 0.000 0.632 47 V N 1.171 121.212 119.914 0.212 0.000 2.680 47 V HA 0.209 4.325 4.120 -0.007 0.000 0.309 47 V C -0.733 175.394 176.094 0.056 0.000 1.052 47 V CA -0.629 61.737 62.300 0.111 0.000 0.908 47 V CB 1.663 33.508 31.823 0.037 0.000 1.001 47 V HN 0.738 nan 8.190 nan 0.000 0.431 48 H N 2.804 121.924 119.070 0.084 0.000 2.744 48 H HA 0.267 4.818 4.556 -0.009 0.000 0.339 48 H C 0.525 175.793 175.328 -0.099 0.000 1.004 48 H CA -0.372 55.685 56.048 0.014 0.000 1.257 48 H CB 2.354 32.127 29.762 0.018 0.000 1.552 48 H HN 0.824 nan 8.280 nan 0.000 0.522 49 E N 2.775 122.887 120.200 -0.146 0.000 2.147 49 E HA -0.160 4.186 4.350 -0.007 0.000 0.199 49 E C -0.299 176.252 176.600 -0.082 0.000 1.005 49 E CA 1.322 57.571 56.400 -0.252 0.000 0.810 49 E CB 0.236 29.623 29.700 -0.521 0.000 0.736 49 E HN 0.189 nan 8.360 nan 0.000 0.460 50 F N -0.218 119.748 119.950 0.026 0.000 2.405 50 F HA 0.366 4.890 4.527 -0.005 0.000 0.355 50 F C 1.017 176.812 175.800 -0.009 0.000 1.121 50 F CA -1.062 56.941 58.000 0.005 0.000 1.112 50 F CB 1.461 40.470 39.000 0.015 0.000 1.126 50 F HN -0.145 nan 8.300 nan 0.000 0.481 51 G N 2.333 111.246 108.800 0.187 0.000 3.741 51 G HA2 0.027 3.983 3.960 -0.007 0.000 0.263 51 G HA3 0.027 3.983 3.960 -0.007 0.000 0.263 51 G C -0.251 174.684 174.900 0.059 0.000 1.175 51 G CA -0.311 44.834 45.100 0.076 0.000 1.642 51 G HN 0.444 nan 8.290 nan 0.000 0.644 52 D N 0.440 120.894 120.400 0.090 0.000 2.479 52 D HA 0.097 4.733 4.640 -0.007 0.000 0.218 52 D C 0.587 176.906 176.300 0.033 0.000 1.131 52 D CA -0.124 53.904 54.000 0.046 0.000 0.916 52 D CB 0.475 41.302 40.800 0.045 0.000 1.022 52 D HN 0.242 nan 8.370 nan 0.000 0.515 53 N N 0.449 119.158 118.700 0.014 0.000 2.413 53 N HA -0.058 4.678 4.740 -0.007 0.000 0.207 53 N C 1.490 177.001 175.510 0.001 0.000 1.206 53 N CA -0.071 52.982 53.050 0.005 0.000 0.832 53 N CB 0.397 38.884 38.487 -0.001 0.000 1.037 53 N HN 0.328 nan 8.380 nan 0.000 0.467 54 T N -1.159 113.397 114.554 0.004 0.000 2.668 54 T HA -0.285 4.061 4.350 -0.007 0.000 0.265 54 T C 0.937 175.635 174.700 -0.003 0.000 1.041 54 T CA 1.526 63.625 62.100 -0.001 0.000 1.160 54 T CB -0.174 68.694 68.868 0.000 0.000 0.857 54 T HN 0.258 nan 8.240 nan 0.000 0.455 55 A N 0.453 123.272 122.820 -0.002 0.000 2.969 55 A HA 0.665 4.981 4.320 -0.007 0.000 0.303 55 A C 0.775 178.353 177.584 -0.009 0.000 1.198 55 A CA 0.076 52.111 52.037 -0.005 0.000 0.819 55 A CB 0.084 19.083 19.000 -0.003 0.000 1.385 55 A HN 1.378 nan 8.150 nan 0.000 0.479 56 G N -0.097 108.695 108.800 -0.013 0.000 2.528 56 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.262 56 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.262 56 G C 0.884 175.767 174.900 -0.028 0.000 1.200 56 G CA 0.268 45.355 45.100 -0.021 0.000 0.951 56 G HN 1.368 nan 8.290 nan 0.000 0.566 57 c N 0.782 119.353 118.600 -0.048 0.000 2.780 57 c HA 0.481 5.047 4.570 -0.007 0.000 0.287 57 c C 2.551 176.584 174.090 -0.094 0.000 1.288 57 c CA 1.023 57.302 56.329 -0.084 0.000 1.713 57 c CB -1.147 41.294 42.510 -0.114 0.000 1.955 57 c HN 0.768 nan 8.230 nan 0.000 0.613 58 T N 0.397 114.918 114.554 -0.055 0.000 2.866 58 T HA -0.073 4.273 4.350 -0.007 0.000 0.250 58 T C 2.017 176.710 174.700 -0.011 0.000 1.033 58 T CA 1.374 63.452 62.100 -0.037 0.000 1.145 58 T CB -0.166 68.693 68.868 -0.016 0.000 0.866 58 T HN 0.450 nan 8.240 nan 0.000 0.434 59 S N 1.726 117.435 115.700 0.015 0.000 2.469 59 S HA 0.007 4.473 4.470 -0.007 0.000 0.238 59 S C 2.389 177.068 174.600 0.132 0.000 0.998 59 S CA 0.655 58.898 58.200 0.072 0.000 0.957 59 S CB -0.456 62.775 63.200 0.051 0.000 0.764 59 S HN 0.551 nan 8.310 nan 0.000 0.514 60 A N 1.100 123.957 122.820 0.061 0.000 2.076 60 A HA 0.343 4.659 4.320 -0.007 0.000 0.220 60 A C 1.426 179.051 177.584 0.068 0.000 1.160 60 A CA 1.191 53.272 52.037 0.073 0.000 0.653 60 A CB -1.097 17.884 19.000 -0.031 0.000 0.801 60 A HN 0.961 nan 8.150 nan 0.000 0.455 61 G N -2.231 106.594 108.800 0.041 0.000 2.728 61 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.294 61 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.294 61 G C -2.719 172.221 174.900 0.067 0.000 1.342 61 G CA -0.395 44.664 45.100 -0.069 0.000 0.866 61 G HN 0.366 nan 8.290 nan 0.000 0.534 62 P HA 0.331 nan 4.420 nan 0.000 0.312 62 P C 0.008 177.123 177.300 -0.308 0.000 1.307 62 P CA -0.294 62.733 63.100 -0.121 0.000 0.738 62 P CB 0.152 31.727 31.700 -0.210 0.000 1.422 63 H N -1.444 117.351 119.070 -0.458 0.000 2.646 63 H HA 0.153 4.704 4.556 -0.009 0.000 0.325 63 H C -0.121 175.014 175.328 -0.322 0.000 1.075 63 H CA -0.737 54.989 56.048 -0.536 0.000 1.421 63 H CB -0.145 29.352 29.762 -0.441 0.000 1.461 63 H HN 0.240 nan 8.280 nan 0.000 0.525 64 F N 3.051 122.891 119.950 -0.184 0.000 2.392 64 F HA -0.155 4.367 4.527 -0.008 0.000 0.385 64 F C 0.237 175.985 175.800 -0.087 0.000 1.032 64 F CA 0.105 58.027 58.000 -0.130 0.000 1.008 64 F CB -0.431 38.537 39.000 -0.053 0.000 0.915 64 F HN 0.525 nan 8.300 nan 0.000 0.532 65 N N 7.016 125.599 118.700 -0.195 0.000 2.328 65 N HA 0.210 4.946 4.740 -0.007 0.000 0.247 65 N C -1.498 173.846 175.510 -0.278 0.000 1.165 65 N CA -1.224 51.672 53.050 -0.257 0.000 0.873 65 N CB -0.065 38.315 38.487 -0.178 0.000 1.125 65 N HN 0.265 nan 8.380 nan 0.000 0.513 66 P HA -0.262 nan 4.420 nan 0.000 0.237 66 P C -0.584 176.658 177.300 -0.097 0.000 1.042 66 P CA 1.488 64.468 63.100 -0.200 0.000 1.029 66 P CB 0.280 31.818 31.700 -0.269 0.000 0.696 67 L N -2.209 118.965 121.223 -0.081 0.000 2.541 67 L HA 0.230 4.566 4.340 -0.007 0.000 0.266 67 L C -0.528 176.321 176.870 -0.035 0.000 0.966 67 L CA -0.576 54.240 54.840 -0.039 0.000 0.871 67 L CB 1.700 43.746 42.059 -0.022 0.000 1.232 67 L HN -0.301 nan 8.230 nan 0.000 0.408 68 S N 3.549 119.234 115.700 -0.024 0.000 2.780 68 S HA 0.108 4.574 4.470 -0.007 0.000 0.339 68 S C 0.203 174.819 174.600 0.027 0.000 1.183 68 S CA -0.016 58.179 58.200 -0.008 0.000 1.358 68 S CB -0.304 62.887 63.200 -0.014 0.000 1.167 68 S HN 0.401 nan 8.310 nan 0.000 0.556 69 R N 2.071 122.614 120.500 0.072 0.000 2.553 69 R HA 0.483 4.819 4.340 -0.007 0.000 0.263 69 R C 0.241 176.680 176.300 0.231 0.000 1.066 69 R CA -0.521 55.648 56.100 0.116 0.000 1.135 69 R CB 0.582 30.930 30.300 0.080 0.000 1.148 69 R HN 0.372 nan 8.270 nan 0.000 0.558 70 K N -0.139 120.325 120.400 0.108 0.000 2.399 70 K HA 0.283 4.599 4.320 -0.007 0.000 0.247 70 K C -0.055 176.451 176.600 -0.156 0.000 1.036 70 K CA -0.673 55.684 56.287 0.117 0.000 0.977 70 K CB -0.001 32.530 32.500 0.052 0.000 1.272 70 K HN 0.363 nan 8.250 nan 0.000 0.501 71 H N -1.222 117.628 119.070 -0.366 0.000 2.711 71 H HA 0.495 5.044 4.556 -0.010 0.000 0.381 71 H C 0.307 175.420 175.328 -0.359 0.000 1.535 71 H CA 0.858 56.533 56.048 -0.622 0.000 1.470 71 H CB 0.392 30.011 29.762 -0.239 0.000 1.551 71 H HN 0.683 nan 8.280 nan 0.000 0.613 72 G N -1.669 106.755 108.800 -0.626 0.000 2.441 72 G HA2 0.475 4.431 3.960 -0.007 0.000 0.294 72 G HA3 0.475 4.431 3.960 -0.007 0.000 0.294 72 G C -0.419 174.101 174.900 -0.633 0.000 1.393 72 G CA -0.219 44.583 45.100 -0.498 0.000 0.796 72 G HN 0.846 nan 8.290 nan 0.000 0.494 73 G N -0.991 107.619 108.800 -0.317 0.000 2.695 73 G HA2 0.638 4.594 3.960 -0.007 0.000 0.213 73 G HA3 0.638 4.594 3.960 -0.007 0.000 0.213 73 G C -1.511 173.292 174.900 -0.161 0.000 1.406 73 G CA -0.330 44.641 45.100 -0.215 0.000 1.049 73 G HN 0.477 nan 8.290 nan 0.000 0.573 74 P HA 0.138 nan 4.420 nan 0.000 0.216 74 P C 1.511 178.773 177.300 -0.064 0.000 1.151 74 P CA 0.861 63.924 63.100 -0.062 0.000 0.863 74 P CB 0.234 31.919 31.700 -0.025 0.000 0.790 75 K N 0.231 120.597 120.400 -0.057 0.000 2.293 75 K HA -0.154 4.162 4.320 -0.007 0.000 0.204 75 K C 0.722 177.288 176.600 -0.057 0.000 1.045 75 K CA 1.288 57.546 56.287 -0.049 0.000 0.933 75 K CB -1.070 31.405 32.500 -0.042 0.000 0.736 75 K HN 0.183 nan 8.250 nan 0.000 0.463 76 D N -1.696 118.657 120.400 -0.079 0.000 2.475 76 D HA 0.147 4.783 4.640 -0.007 0.000 0.286 76 D C 0.667 176.922 176.300 -0.075 0.000 1.205 76 D CA -0.247 53.707 54.000 -0.077 0.000 1.092 76 D CB 0.658 41.398 40.800 -0.100 0.000 1.147 76 D HN -0.111 nan 8.370 nan 0.000 0.575 77 E N -0.673 119.484 120.200 -0.072 0.000 2.676 77 E HA 0.032 4.378 4.350 -0.007 0.000 0.225 77 E C -0.767 175.788 176.600 -0.074 0.000 0.944 77 E CA 0.062 56.422 56.400 -0.066 0.000 1.156 77 E CB 0.567 30.237 29.700 -0.050 0.000 1.117 77 E HN 0.553 nan 8.360 nan 0.000 0.523 78 E N 2.278 122.426 120.200 -0.087 0.000 2.055 78 E HA 0.428 4.774 4.350 -0.007 0.000 0.274 78 E C -0.065 176.445 176.600 -0.151 0.000 0.949 78 E CA -0.567 55.778 56.400 -0.093 0.000 0.775 78 E CB 0.879 30.532 29.700 -0.078 0.000 1.097 78 E HN -0.019 nan 8.360 nan 0.000 0.404 79 R N 2.318 122.719 120.500 -0.165 0.000 2.825 79 R HA 0.247 4.583 4.340 -0.007 0.000 0.274 79 R C -1.410 174.793 176.300 -0.162 0.000 1.026 79 R CA -0.882 55.069 56.100 -0.248 0.000 0.867 79 R CB 0.280 30.447 30.300 -0.221 0.000 1.268 79 R HN 0.587 nan 8.270 nan 0.000 0.491 80 H N -0.078 118.966 119.070 -0.043 0.000 2.505 80 H HA 0.226 4.778 4.556 -0.007 0.000 0.355 80 H C 0.810 176.080 175.328 -0.098 0.000 1.179 80 H CA -0.606 55.408 56.048 -0.055 0.000 1.343 80 H CB 1.988 31.753 29.762 0.005 0.000 1.501 80 H HN 0.307 nan 8.280 nan 0.000 0.569 81 V N 2.312 122.196 119.914 -0.048 0.000 3.592 81 V HA 0.025 4.141 4.120 -0.007 0.000 0.272 81 V C 1.368 177.561 176.094 0.164 0.000 1.228 81 V CA 1.835 64.065 62.300 -0.116 0.000 1.173 81 V CB -0.950 30.642 31.823 -0.386 0.000 0.873 81 V HN 0.974 nan 8.190 nan 0.000 0.476 82 G N 0.332 109.274 108.800 0.237 0.000 2.742 82 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.204 82 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.204 82 G C 0.145 175.122 174.900 0.128 0.000 1.126 82 G CA 0.373 45.669 45.100 0.326 0.000 0.829 82 G HN 0.670 nan 8.290 nan 0.000 0.574 83 D N 1.584 122.001 120.400 0.029 0.000 2.349 83 D HA 0.280 4.916 4.640 -0.007 0.000 0.266 83 D C 0.991 177.327 176.300 0.060 0.000 1.293 83 D CA -0.119 53.874 54.000 -0.013 0.000 0.926 83 D CB 1.136 41.879 40.800 -0.095 0.000 1.090 83 D HN 0.201 nan 8.370 nan 0.000 0.502 84 L N 1.939 123.245 121.223 0.138 0.000 2.195 84 L HA 0.392 4.728 4.340 -0.007 0.000 0.210 84 L C 1.659 178.598 176.870 0.116 0.000 1.167 84 L CA 0.529 55.447 54.840 0.130 0.000 2.087 84 L CB -0.641 41.532 42.059 0.191 0.000 1.781 84 L HN 0.567 nan 8.230 nan 0.000 0.963 85 G N -1.449 107.450 108.800 0.166 0.000 3.211 85 G HA2 0.341 4.297 3.960 -0.007 0.000 0.167 85 G HA3 0.341 4.297 3.960 -0.007 0.000 0.167 85 G C -1.614 173.355 174.900 0.114 0.000 1.212 85 G CA -0.379 44.784 45.100 0.105 0.000 0.928 85 G HN 0.405 nan 8.290 nan 0.000 0.607 86 N N -2.176 116.567 118.700 0.071 0.000 2.328 86 N HA 0.610 5.346 4.740 -0.007 0.000 0.299 86 N C -1.531 173.984 175.510 0.009 0.000 1.179 86 N CA -0.483 52.602 53.050 0.059 0.000 0.793 86 N CB 2.547 41.062 38.487 0.046 0.000 1.366 86 N HN 0.356 nan 8.380 nan 0.000 0.493 87 V N 1.145 121.055 119.914 -0.006 0.000 2.733 87 V HA 0.418 4.534 4.120 -0.007 0.000 0.306 87 V C -0.833 175.260 176.094 -0.003 0.000 1.084 87 V CA -0.674 61.565 62.300 -0.102 0.000 0.905 87 V CB 1.971 33.574 31.823 -0.366 0.000 1.010 87 V HN 0.864 nan 8.190 nan 0.000 0.424 88 T N 4.067 118.605 114.554 -0.026 0.000 2.767 88 T HA 0.629 4.975 4.350 -0.007 0.000 0.288 88 T C 0.217 174.935 174.700 0.029 0.000 0.963 88 T CA -0.179 61.939 62.100 0.029 0.000 1.019 88 T CB 1.477 70.347 68.868 0.004 0.000 0.923 88 T HN 0.925 nan 8.240 nan 0.000 0.468 89 A N 3.464 126.349 122.820 0.108 0.000 2.354 89 A HA 0.460 4.776 4.320 -0.007 0.000 0.281 89 A C 0.323 177.936 177.584 0.048 0.000 1.174 89 A CA -0.444 51.633 52.037 0.066 0.000 0.828 89 A CB 0.094 19.164 19.000 0.116 0.000 1.099 89 A HN 0.802 nan 8.150 nan 0.000 0.516 90 D N 1.059 121.470 120.400 0.018 0.000 2.390 90 D HA 0.278 4.914 4.640 -0.007 0.000 0.279 90 D C 0.316 176.626 176.300 0.016 0.000 1.193 90 D CA -0.154 53.854 54.000 0.014 0.000 1.112 90 D CB 0.335 41.136 40.800 0.001 0.000 1.182 90 D HN 0.370 nan 8.370 nan 0.000 0.569 91 K N 1.470 121.874 120.400 0.008 0.000 2.258 91 K HA 0.075 4.391 4.320 -0.007 0.000 0.264 91 K C -0.427 176.174 176.600 0.001 0.000 1.007 91 K CA 0.070 56.362 56.287 0.007 0.000 0.941 91 K CB 0.187 32.690 32.500 0.004 0.000 0.966 91 K HN 0.546 nan 8.250 nan 0.000 0.480 92 D N -0.167 120.235 120.400 0.002 0.000 2.706 92 D HA -0.186 4.450 4.640 -0.007 0.000 0.230 92 D C 0.361 176.656 176.300 -0.008 0.000 1.184 92 D CA 0.911 54.910 54.000 -0.002 0.000 0.628 92 D CB -2.138 38.659 40.800 -0.004 0.000 1.019 92 D HN 0.830 nan 8.370 nan 0.000 0.415 93 G N 0.060 108.856 108.800 -0.006 0.000 2.064 93 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.243 93 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.243 93 G C 0.547 175.431 174.900 -0.026 0.000 0.594 93 G CA 0.132 45.224 45.100 -0.014 0.000 1.003 93 G HN 0.566 nan 8.290 nan 0.000 0.403 94 V N 2.203 122.103 119.914 -0.024 0.000 2.096 94 V HA 0.395 4.511 4.120 -0.007 0.000 0.259 94 V C 1.206 177.275 176.094 -0.042 0.000 1.420 94 V CA -0.156 62.124 62.300 -0.032 0.000 1.336 94 V CB 0.171 31.975 31.823 -0.031 0.000 1.394 94 V HN 0.851 nan 8.190 nan 0.000 0.494 95 A N 2.863 125.652 122.820 -0.052 0.000 2.545 95 A HA 0.194 4.510 4.320 -0.007 0.000 0.297 95 A C 0.211 177.737 177.584 -0.097 0.000 1.340 95 A CA -0.157 51.838 52.037 -0.070 0.000 1.016 95 A CB -0.539 18.410 19.000 -0.086 0.000 1.122 95 A HN 0.732 nan 8.150 nan 0.000 0.537 96 D N 1.971 122.323 120.400 -0.080 0.000 2.344 96 D HA 0.350 4.986 4.640 -0.007 0.000 0.253 96 D C -0.042 176.200 176.300 -0.098 0.000 1.255 96 D CA 0.433 54.385 54.000 -0.081 0.000 0.894 96 D CB 0.808 41.567 40.800 -0.067 0.000 1.067 96 D HN 0.274 nan 8.370 nan 0.000 0.492 97 V N 2.506 122.349 119.914 -0.119 0.000 2.607 97 V HA 0.481 4.597 4.120 -0.007 0.000 0.289 97 V C 0.340 176.421 176.094 -0.021 0.000 1.053 97 V CA -0.193 62.018 62.300 -0.149 0.000 0.996 97 V CB 1.579 33.226 31.823 -0.293 0.000 0.995 97 V HN 0.484 nan 8.190 nan 0.000 0.476 98 S N 4.481 120.169 115.700 -0.021 0.000 2.541 98 S HA 0.868 5.334 4.470 -0.007 0.000 0.271 98 S C -1.356 173.251 174.600 0.012 0.000 1.133 98 S CA -0.536 57.716 58.200 0.087 0.000 0.876 98 S CB 1.048 64.329 63.200 0.134 0.000 1.105 98 S HN 0.566 nan 8.310 nan 0.000 0.470 99 I N 1.919 122.493 120.570 0.008 0.000 2.836 99 I HA 0.385 4.551 4.170 -0.007 0.000 0.298 99 I C -1.144 174.945 176.117 -0.047 0.000 1.600 99 I CA -0.581 60.708 61.300 -0.019 0.000 0.972 99 I CB 2.254 40.247 38.000 -0.012 0.000 1.385 99 I HN 0.708 nan 8.210 nan 0.000 0.520 100 E N 2.208 122.390 120.200 -0.030 0.000 3.990 100 E HA 0.092 4.438 4.350 -0.007 0.000 0.246 100 E C -1.146 175.442 176.600 -0.019 0.000 1.179 100 E CA -0.216 56.156 56.400 -0.046 0.000 1.287 100 E CB 1.124 30.800 29.700 -0.041 0.000 1.241 100 E HN 0.595 nan 8.360 nan 0.000 0.406 101 D N 0.445 120.846 120.400 0.000 0.000 2.362 101 D HA 0.075 4.711 4.640 -0.007 0.000 0.242 101 D C 0.717 177.028 176.300 0.017 0.000 1.132 101 D CA 0.180 54.189 54.000 0.016 0.000 0.907 101 D CB 1.210 42.034 40.800 0.040 0.000 1.195 101 D HN 0.159 nan 8.370 nan 0.000 0.429 102 S N 1.304 117.009 115.700 0.010 0.000 2.539 102 S HA 0.069 4.535 4.470 -0.007 0.000 0.221 102 S C 1.524 176.132 174.600 0.013 0.000 0.987 102 S CA -0.305 57.902 58.200 0.012 0.000 0.929 102 S CB 0.423 63.624 63.200 0.000 0.000 0.832 102 S HN 0.394 nan 8.310 nan 0.000 0.492 103 V N 1.698 121.611 119.914 -0.002 0.000 2.521 103 V HA 0.269 4.385 4.120 -0.007 0.000 0.239 103 V C 1.051 177.152 176.094 0.012 0.000 1.053 103 V CA -0.031 62.235 62.300 -0.057 0.000 1.073 103 V CB -0.903 30.857 31.823 -0.105 0.000 0.746 103 V HN 0.630 nan 8.190 nan 0.000 0.476 104 I N 1.072 121.690 120.570 0.080 0.000 2.556 104 I HA 0.451 4.617 4.170 -0.007 0.000 0.284 104 I C 0.158 176.369 176.117 0.156 0.000 1.114 104 I CA 0.040 61.442 61.300 0.170 0.000 1.418 104 I CB 0.080 38.188 38.000 0.181 0.000 1.394 104 I HN 0.139 nan 8.210 nan 0.000 0.552 105 S N 5.629 121.437 115.700 0.180 0.000 2.667 105 S HA 0.663 5.129 4.470 -0.007 0.000 0.292 105 S C 0.381 175.016 174.600 0.059 0.000 1.108 105 S CA -0.842 57.432 58.200 0.123 0.000 0.992 105 S CB 1.214 64.498 63.200 0.140 0.000 1.269 105 S HN 0.721 nan 8.310 nan 0.000 0.528 106 L N 0.352 121.595 121.223 0.033 0.000 3.521 106 L HA 0.425 4.761 4.340 -0.007 0.000 0.323 106 L C -0.131 176.733 176.870 -0.010 0.000 1.268 106 L CA 0.144 54.978 54.840 -0.010 0.000 1.064 106 L CB 1.111 43.164 42.059 -0.010 0.000 1.455 106 L HN 0.664 nan 8.230 nan 0.000 0.622 107 S N 0.353 116.055 115.700 0.004 0.000 2.514 107 S HA 0.483 4.949 4.470 -0.007 0.000 0.183 107 S C -0.377 174.220 174.600 -0.005 0.000 0.656 107 S CA 0.218 58.415 58.200 -0.005 0.000 0.872 107 S CB 0.167 63.364 63.200 -0.005 0.000 1.436 107 S HN 0.642 nan 8.310 nan 0.000 0.427 108 G N 3.669 112.462 108.800 -0.012 0.000 2.539 108 G HA2 0.347 4.303 3.960 -0.007 0.000 0.686 108 G HA3 0.347 4.303 3.960 -0.007 0.000 0.686 108 G C -0.388 174.475 174.900 -0.063 0.000 1.258 108 G CA 0.552 45.632 45.100 -0.033 0.000 0.846 108 G HN 1.135 nan 8.290 nan 0.000 0.647 109 D N -0.526 119.800 120.400 -0.123 0.000 4.072 109 D HA -0.267 4.369 4.640 -0.007 0.000 0.146 109 D C 0.913 177.197 176.300 -0.027 0.000 0.777 109 D CA 2.275 56.103 54.000 -0.287 0.000 1.099 109 D CB -1.186 39.051 40.800 -0.937 0.000 0.497 109 D HN 1.215 nan 8.370 nan 0.000 0.483 110 H N -0.056 119.125 119.070 0.184 0.000 4.160 110 H HA 0.403 4.955 4.556 -0.006 0.000 0.191 110 H C -0.244 175.255 175.328 0.284 0.000 1.546 110 H CA -0.520 55.752 56.048 0.373 0.000 1.415 110 H CB -0.558 29.323 29.762 0.199 0.000 1.703 110 H HN 0.169 nan 8.280 nan 0.000 0.771 111 C N 2.789 122.260 119.300 0.285 0.000 2.349 111 C HA 0.124 4.580 4.460 -0.007 0.000 0.348 111 C C 1.891 176.774 174.990 -0.178 0.000 1.223 111 C CA -0.440 58.600 59.018 0.036 0.000 1.746 111 C CB -1.641 26.127 27.740 0.047 0.000 2.360 111 C HN 0.863 nan 8.230 nan 0.000 0.533 112 I N 2.580 123.026 120.570 -0.207 0.000 4.057 112 I HA 0.284 4.450 4.170 -0.007 0.000 0.334 112 I C 0.199 176.140 176.117 -0.293 0.000 1.308 112 I CA -0.004 61.081 61.300 -0.358 0.000 1.125 112 I CB -0.254 37.564 38.000 -0.304 0.000 1.034 112 I HN 0.247 nan 8.210 nan 0.000 0.401 113 I N 3.487 123.927 120.570 -0.218 0.000 2.618 113 I HA 0.225 4.391 4.170 -0.007 0.000 0.284 113 I C 1.527 177.562 176.117 -0.137 0.000 1.146 113 I CA 0.426 61.618 61.300 -0.178 0.000 1.425 113 I CB -0.655 37.268 38.000 -0.129 0.000 1.383 113 I HN 0.531 nan 8.210 nan 0.000 0.562 114 G N 4.846 113.575 108.800 -0.118 0.000 2.160 114 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.251 114 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.251 114 G C 0.466 175.323 174.900 -0.071 0.000 1.008 114 G CA 0.099 45.153 45.100 -0.076 0.000 0.724 114 G HN 0.572 nan 8.290 nan 0.000 0.514 115 R N -0.744 119.683 120.500 -0.122 0.000 2.719 115 R HA 0.863 5.199 4.340 -0.007 0.000 0.233 115 R C 0.432 176.683 176.300 -0.083 0.000 1.257 115 R CA -0.044 55.975 56.100 -0.136 0.000 1.109 115 R CB 0.622 30.749 30.300 -0.288 0.000 1.447 115 R HN 0.112 nan 8.270 nan 0.000 0.537 116 T N 0.364 114.891 114.554 -0.044 0.000 2.907 116 T HA 0.608 4.954 4.350 -0.007 0.000 0.292 116 T C -1.471 173.244 174.700 0.025 0.000 1.043 116 T CA -0.528 61.572 62.100 0.001 0.000 1.003 116 T CB 1.197 70.086 68.868 0.035 0.000 1.084 116 T HN 0.197 nan 8.240 nan 0.000 0.483 117 L N 3.480 124.709 121.223 0.009 0.000 2.356 117 L HA 0.788 5.124 4.340 -0.007 0.000 0.277 117 L C -1.263 175.564 176.870 -0.072 0.000 0.996 117 L CA -0.451 54.372 54.840 -0.029 0.000 0.822 117 L CB 1.621 43.639 42.059 -0.067 0.000 1.256 117 L HN 0.426 nan 8.230 nan 0.000 0.413 118 V N 4.922 124.813 119.914 -0.039 0.000 2.604 118 V HA 0.559 4.675 4.120 -0.007 0.000 0.305 118 V C -0.820 175.201 176.094 -0.120 0.000 1.043 118 V CA -0.767 61.473 62.300 -0.101 0.000 0.888 118 V CB 2.258 33.961 31.823 -0.199 0.000 0.995 118 V HN 0.508 nan 8.190 nan 0.000 0.429 119 V N 5.142 125.009 119.914 -0.079 0.000 2.384 119 V HA 0.593 4.709 4.120 -0.007 0.000 0.287 119 V C -0.301 175.876 176.094 0.138 0.000 1.020 119 V CA -0.079 62.334 62.300 0.188 0.000 0.850 119 V CB 1.034 33.059 31.823 0.336 0.000 0.987 119 V HN 0.928 nan 8.190 nan 0.000 0.436 120 H N 3.723 122.911 119.070 0.195 0.000 2.570 120 H HA 0.403 4.955 4.556 -0.007 0.000 0.342 120 H C 0.369 175.866 175.328 0.281 0.000 1.245 120 H CA -0.444 55.727 56.048 0.204 0.000 1.318 120 H CB 2.149 32.057 29.762 0.243 0.000 1.694 120 H HN 0.731 nan 8.280 nan 0.000 0.592 121 E N 1.292 121.704 120.200 0.353 0.000 2.030 121 E HA -0.024 4.322 4.350 -0.007 0.000 0.189 121 E C 0.149 176.903 176.600 0.257 0.000 0.974 121 E CA 0.619 57.200 56.400 0.302 0.000 0.807 121 E CB 0.326 30.128 29.700 0.171 0.000 0.771 121 E HN 0.406 nan 8.360 nan 0.000 0.451 122 K N 0.309 120.815 120.400 0.176 0.000 2.138 122 K HA 0.292 4.608 4.320 -0.007 0.000 0.251 122 K C -0.503 176.116 176.600 0.031 0.000 1.015 122 K CA -0.112 56.225 56.287 0.082 0.000 0.917 122 K CB 1.007 33.550 32.500 0.071 0.000 1.021 122 K HN 0.080 nan 8.250 nan 0.000 0.485 123 A N 2.539 125.328 122.820 -0.051 0.000 2.491 123 A HA -0.017 4.299 4.320 -0.007 0.000 0.261 123 A C -0.165 177.423 177.584 0.006 0.000 1.101 123 A CA -0.065 51.922 52.037 -0.084 0.000 0.772 123 A CB 0.044 18.990 19.000 -0.090 0.000 1.043 123 A HN 0.687 nan 8.150 nan 0.000 0.501 124 D N 2.198 122.622 120.400 0.041 0.000 2.382 124 D HA 0.010 4.646 4.640 -0.007 0.000 0.259 124 D C 0.219 176.574 176.300 0.092 0.000 1.224 124 D CA 0.101 54.165 54.000 0.107 0.000 0.894 124 D CB 0.674 41.581 40.800 0.178 0.000 1.127 124 D HN 0.504 nan 8.370 nan 0.000 0.487 125 D N 3.708 124.167 120.400 0.098 0.000 2.384 125 D HA -0.108 4.528 4.640 -0.007 0.000 0.222 125 D C 1.386 177.736 176.300 0.084 0.000 0.976 125 D CA 0.248 54.294 54.000 0.077 0.000 0.915 125 D CB 0.014 40.853 40.800 0.065 0.000 0.896 125 D HN 0.558 nan 8.370 nan 0.000 0.523 126 L N -2.051 119.238 121.223 0.111 0.000 4.245 126 L HA -0.363 3.973 4.340 -0.007 0.000 0.438 126 L C 1.476 178.332 176.870 -0.022 0.000 1.121 126 L CA 0.625 55.480 54.840 0.026 0.000 0.984 126 L CB -2.010 40.033 42.059 -0.026 0.000 1.873 126 L HN 0.357 nan 8.230 nan 0.000 1.054 127 G N -0.034 108.819 108.800 0.088 0.000 2.659 127 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.202 127 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.202 127 G C 0.636 175.552 174.900 0.027 0.000 1.186 127 G CA 0.407 45.536 45.100 0.049 0.000 0.783 127 G HN 0.472 nan 8.290 nan 0.000 0.521 128 K N 2.166 122.572 120.400 0.009 0.000 2.589 128 K HA 0.309 4.625 4.320 -0.007 0.000 0.195 128 K C 1.865 178.472 176.600 0.011 0.000 1.040 128 K CA 1.851 58.140 56.287 0.003 0.000 0.950 128 K CB -0.768 31.728 32.500 -0.006 0.000 0.781 128 K HN 0.825 nan 8.250 nan 0.000 0.486 129 G N 0.790 109.604 108.800 0.023 0.000 3.124 129 G HA2 0.135 4.091 3.960 -0.007 0.000 0.212 129 G HA3 0.135 4.091 3.960 -0.007 0.000 0.212 129 G C 0.707 175.618 174.900 0.018 0.000 1.181 129 G CA -0.307 44.806 45.100 0.023 0.000 0.803 129 G HN 0.565 nan 8.290 nan 0.000 0.529 130 G N 0.590 109.399 108.800 0.014 0.000 2.216 130 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.263 130 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.263 130 G C 0.078 174.984 174.900 0.011 0.000 0.837 130 G CA 0.864 45.971 45.100 0.011 0.000 1.227 130 G HN 1.327 nan 8.290 nan 0.000 0.407 131 N N -2.710 115.997 118.700 0.013 0.000 3.127 131 N HA 0.347 5.083 4.740 -0.007 0.000 0.239 131 N C 0.132 175.650 175.510 0.013 0.000 1.407 131 N CA -0.467 52.590 53.050 0.012 0.000 0.891 131 N CB 0.489 38.983 38.487 0.011 0.000 1.447 131 N HN -0.056 nan 8.380 nan 0.000 0.507 132 E N -0.701 119.505 120.200 0.010 0.000 2.371 132 E HA 0.005 4.351 4.350 -0.007 0.000 0.194 132 E C 0.562 177.166 176.600 0.006 0.000 1.012 132 E CA 0.515 56.922 56.400 0.010 0.000 0.860 132 E CB 0.201 29.906 29.700 0.007 0.000 0.811 132 E HN 0.598 nan 8.360 nan 0.000 0.502 133 E N -0.763 119.439 120.200 0.003 0.000 2.435 133 E HA -0.020 4.326 4.350 -0.007 0.000 0.195 133 E C 1.171 177.765 176.600 -0.011 0.000 1.029 133 E CA 0.613 57.010 56.400 -0.006 0.000 0.865 133 E CB 0.235 29.935 29.700 -0.001 0.000 0.833 133 E HN 0.182 nan 8.360 nan 0.000 0.510 134 S N -1.238 114.465 115.700 0.005 0.000 2.357 134 S HA -0.097 4.369 4.470 -0.007 0.000 0.209 134 S C 2.059 176.665 174.600 0.010 0.000 1.023 134 S CA 0.876 59.085 58.200 0.015 0.000 0.933 134 S CB -1.091 62.138 63.200 0.047 0.000 0.897 134 S HN 0.390 nan 8.310 nan 0.000 0.529 135 T N 2.435 117.014 114.554 0.042 0.000 2.774 135 T HA -0.290 4.056 4.350 -0.007 0.000 0.264 135 T C 1.481 176.223 174.700 0.070 0.000 1.037 135 T CA 1.770 63.909 62.100 0.065 0.000 1.152 135 T CB -0.724 68.175 68.868 0.053 0.000 0.842 135 T HN 0.388 nan 8.240 nan 0.000 0.483 136 K N 0.915 121.322 120.400 0.011 0.000 1.979 136 K HA -0.023 4.293 4.320 -0.007 0.000 0.213 136 K C 3.014 179.560 176.600 -0.089 0.000 1.036 136 K CA 1.871 58.149 56.287 -0.016 0.000 0.954 136 K CB -0.690 31.785 32.500 -0.042 0.000 0.743 136 K HN 0.624 nan 8.250 nan 0.000 0.443 137 T N -3.595 110.852 114.554 -0.179 0.000 3.034 137 T HA 0.230 4.576 4.350 -0.007 0.000 0.248 137 T C 1.300 175.675 174.700 -0.541 0.000 1.040 137 T CA 0.676 62.570 62.100 -0.343 0.000 1.107 137 T CB 0.760 69.496 68.868 -0.220 0.000 0.932 137 T HN 0.481 nan 8.240 nan 0.000 0.474 138 G N 1.387 110.027 108.800 -0.266 0.000 2.148 138 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.157 138 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.157 138 G C 0.363 175.278 174.900 0.025 0.000 1.012 138 G CA 0.122 45.191 45.100 -0.052 0.000 0.677 138 G HN 0.585 nan 8.290 nan 0.000 0.506 139 N N -1.489 117.203 118.700 -0.014 0.000 2.809 139 N HA -0.247 4.489 4.740 -0.007 0.000 0.244 139 N C 1.328 176.862 175.510 0.040 0.000 1.018 139 N CA 1.840 54.899 53.050 0.015 0.000 0.917 139 N CB -1.000 37.506 38.487 0.030 0.000 1.130 139 N HN 1.731 nan 8.380 nan 0.000 0.591 140 A N 0.361 123.211 122.820 0.049 0.000 2.558 140 A HA 0.423 4.739 4.320 -0.007 0.000 0.235 140 A C 1.885 179.574 177.584 0.176 0.000 1.677 140 A CA 1.085 53.180 52.037 0.098 0.000 1.531 140 A CB -1.398 17.642 19.000 0.067 0.000 0.841 140 A HN 0.734 nan 8.150 nan 0.000 0.631 141 G N 0.752 109.632 108.800 0.134 0.000 2.738 141 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.391 141 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.391 141 G C 0.924 175.921 174.900 0.162 0.000 1.049 141 G CA 1.059 46.236 45.100 0.128 0.000 0.855 141 G HN 1.016 nan 8.290 nan 0.000 0.757 142 S N -0.220 115.562 115.700 0.136 0.000 2.617 142 S HA 0.534 5.000 4.470 -0.007 0.000 0.259 142 S C 0.499 175.144 174.600 0.075 0.000 1.301 142 S CA -0.206 58.046 58.200 0.087 0.000 0.984 142 S CB 1.246 64.475 63.200 0.048 0.000 0.954 142 S HN 0.670 nan 8.310 nan 0.000 0.572 143 R N 0.735 121.182 120.500 -0.089 0.000 2.346 143 R HA 0.374 4.710 4.340 -0.007 0.000 0.309 143 R C -0.045 176.171 176.300 -0.141 0.000 1.119 143 R CA -0.197 55.725 56.100 -0.296 0.000 1.112 143 R CB -0.513 29.619 30.300 -0.281 0.000 1.132 143 R HN 0.514 nan 8.270 nan 0.000 0.538 144 L N 0.606 121.776 121.223 -0.087 0.000 2.307 144 L HA 0.488 4.824 4.340 -0.007 0.000 0.211 144 L C 0.709 177.552 176.870 -0.045 0.000 1.099 144 L CA 0.414 55.233 54.840 -0.037 0.000 0.816 144 L CB -0.193 41.864 42.059 -0.002 0.000 0.952 144 L HN 0.384 nan 8.230 nan 0.000 0.455 145 A N -0.661 122.125 122.820 -0.057 0.000 2.515 145 A HA 0.782 5.098 4.320 -0.007 0.000 0.298 145 A C -0.873 176.678 177.584 -0.055 0.000 1.059 145 A CA -0.357 51.658 52.037 -0.036 0.000 0.698 145 A CB 1.336 20.332 19.000 -0.005 0.000 1.289 145 A HN 0.297 nan 8.150 nan 0.000 0.404 146 c N -0.632 117.944 118.600 -0.039 0.000 3.311 146 c HA 1.054 5.620 4.570 -0.007 0.000 0.325 146 c C 0.062 174.143 174.090 -0.015 0.000 1.352 146 c CA -0.004 56.298 56.329 -0.045 0.000 1.308 146 c CB 1.222 43.682 42.510 -0.083 0.000 1.619 146 c HN 2.326 nan 8.230 nan 0.000 0.469 147 G N 0.064 108.860 108.800 -0.007 0.000 2.646 147 G HA2 0.625 4.581 3.960 -0.007 0.000 0.291 147 G HA3 0.625 4.581 3.960 -0.007 0.000 0.291 147 G C -1.699 173.204 174.900 0.005 0.000 1.445 147 G CA -0.507 44.598 45.100 0.009 0.000 0.814 147 G HN 1.284 nan 8.290 nan 0.000 0.495 148 V N 0.939 120.853 119.914 0.000 0.000 2.546 148 V HA 0.297 4.413 4.120 -0.007 0.000 0.284 148 V C 0.344 176.417 176.094 -0.035 0.000 1.050 148 V CA -0.401 61.888 62.300 -0.018 0.000 0.981 148 V CB 1.428 33.241 31.823 -0.017 0.000 0.990 148 V HN 0.567 nan 8.190 nan 0.000 0.474 149 I N 4.883 125.400 120.570 -0.090 0.000 2.389 149 I HA 0.314 4.480 4.170 -0.007 0.000 0.295 149 I C 1.084 177.119 176.117 -0.137 0.000 1.117 149 I CA 0.968 62.165 61.300 -0.172 0.000 1.317 149 I CB 0.356 38.139 38.000 -0.362 0.000 1.431 149 I HN 0.795 nan 8.210 nan 0.000 0.521 150 G N 6.673 115.425 108.800 -0.080 0.000 2.829 150 G HA2 0.597 4.553 3.960 -0.007 0.000 0.173 150 G HA3 0.597 4.553 3.960 -0.007 0.000 0.173 150 G C -0.138 174.729 174.900 -0.054 0.000 1.476 150 G CA -0.446 44.623 45.100 -0.053 0.000 1.072 150 G HN 0.385 nan 8.290 nan 0.000 0.577 151 I N 1.184 121.742 120.570 -0.021 0.000 2.493 151 I HA 0.402 4.568 4.170 -0.007 0.000 0.279 151 I C 0.698 176.823 176.117 0.013 0.000 1.045 151 I CA -0.623 60.670 61.300 -0.011 0.000 1.106 151 I CB 1.515 39.505 38.000 -0.016 0.000 1.216 151 I HN 0.563 nan 8.210 nan 0.000 0.459 152 A N 6.554 129.393 122.820 0.032 0.000 3.155 152 A HA 0.621 4.937 4.320 -0.007 0.000 0.170 152 A C 0.063 177.669 177.584 0.037 0.000 2.084 152 A CA 0.398 52.460 52.037 0.043 0.000 1.019 152 A CB 0.350 19.389 19.000 0.064 0.000 1.912 152 A HN 0.648 nan 8.150 nan 0.000 0.816 153 Q N 0.000 119.828 119.800 0.046 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481