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 3h2r_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSXX XXXXXXXXXR VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADXXXXXX XXXXXXXXNA 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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 T N -1.658 112.921 114.554 0.041 0.000 2.975 2 T HA 0.407 4.805 4.350 0.080 0.000 0.257 2 T C 0.404 175.159 174.700 0.091 0.000 1.003 2 T CA 0.412 62.550 62.100 0.063 0.000 0.932 2 T CB -0.050 68.856 68.868 0.063 0.000 1.087 2 T HN 0.580 nan 8.240 nan 0.000 0.512 3 K N 0.630 121.077 120.400 0.078 0.000 2.464 3 K HA 0.798 5.166 4.320 0.080 0.000 0.253 3 K C -1.448 175.190 176.600 0.063 0.000 0.933 3 K CA -0.809 55.537 56.287 0.098 0.000 0.801 3 K CB 2.666 35.226 32.500 0.100 0.000 1.271 3 K HN 0.239 nan 8.250 nan 0.000 0.430 4 A N 1.318 124.193 122.820 0.092 0.000 2.527 4 A HA 0.851 5.219 4.320 0.080 0.000 0.293 4 A C -1.625 176.042 177.584 0.139 0.000 1.117 4 A CA -0.730 51.342 52.037 0.058 0.000 0.723 4 A CB 2.076 21.028 19.000 -0.079 0.000 1.313 4 A HN 0.397 nan 8.150 nan 0.000 0.411 5 V N -0.716 119.256 119.914 0.097 0.000 3.087 5 V HA 0.690 4.858 4.120 0.080 0.000 0.306 5 V C -1.493 174.658 176.094 0.094 0.000 1.187 5 V CA -0.286 62.065 62.300 0.085 0.000 0.999 5 V CB 1.816 33.636 31.823 -0.006 0.000 1.049 5 V HN 1.717 nan 8.190 nan 0.000 0.431 6 C N 5.328 124.688 119.300 0.100 0.000 2.551 6 C HA 0.763 5.271 4.460 0.080 0.000 0.332 6 C C -0.921 174.089 174.990 0.033 0.000 1.139 6 C CA -0.331 58.737 59.018 0.083 0.000 1.328 6 C CB 0.864 28.711 27.740 0.179 0.000 1.903 6 C HN 0.818 nan 8.230 nan 0.000 0.459 7 V N 7.539 127.460 119.914 0.011 0.000 2.350 7 V HA 0.356 4.524 4.120 0.080 0.000 0.276 7 V C 0.116 176.209 176.094 -0.001 0.000 1.028 7 V CA -0.178 62.121 62.300 -0.002 0.000 0.860 7 V CB 1.148 32.965 31.823 -0.010 0.000 0.990 7 V HN 0.745 nan 8.190 nan 0.000 0.453 8 L N 6.238 127.461 121.223 0.001 0.000 2.290 8 L HA 0.545 4.933 4.340 0.080 0.000 0.284 8 L C 0.167 177.025 176.870 -0.020 0.000 1.078 8 L CA -0.015 54.823 54.840 -0.004 0.000 0.815 8 L CB 0.658 42.724 42.059 0.011 0.000 1.162 8 L HN 0.579 nan 8.230 nan 0.000 0.435 9 K N 1.653 122.037 120.400 -0.027 0.000 2.508 9 K HA 0.805 5.173 4.320 0.080 0.000 0.260 9 K C -0.408 176.170 176.600 -0.038 0.000 0.949 9 K CA -0.740 55.529 56.287 -0.031 0.000 0.834 9 K CB 2.642 35.127 32.500 -0.025 0.000 1.365 9 K HN 0.687 nan 8.250 nan 0.000 0.437 10 G N -0.126 108.651 108.800 -0.037 0.000 2.870 10 G HA2 0.174 4.182 3.960 0.080 0.000 0.299 10 G HA3 0.174 4.182 3.960 0.080 0.000 0.299 10 G C -0.669 174.213 174.900 -0.031 0.000 1.324 10 G CA -0.429 44.647 45.100 -0.040 0.000 0.808 10 G HN 0.499 nan 8.290 nan 0.000 0.535 11 D N -0.425 119.958 120.400 -0.028 0.000 2.323 11 D HA 0.157 4.845 4.640 0.080 0.000 0.209 11 D C 1.504 177.792 176.300 -0.019 0.000 0.973 11 D CA 1.034 55.022 54.000 -0.021 0.000 0.874 11 D CB 0.445 41.234 40.800 -0.017 0.000 0.930 11 D HN 0.432 nan 8.370 nan 0.000 0.521 12 G N 0.738 109.524 108.800 -0.023 0.000 2.890 12 G HA2 0.319 4.328 3.960 0.080 0.000 0.189 12 G HA3 0.319 4.328 3.960 0.080 0.000 0.189 12 G C -1.708 173.176 174.900 -0.026 0.000 1.342 12 G CA -0.539 44.549 45.100 -0.021 0.000 1.026 12 G HN -0.091 nan 8.290 nan 0.000 0.579 13 P HA 0.148 nan 4.420 nan 0.000 0.255 13 P C 0.062 177.337 177.300 -0.042 0.000 1.248 13 P CA -0.009 63.073 63.100 -0.030 0.000 0.807 13 P CB 0.350 32.034 31.700 -0.026 0.000 1.150 14 V N 2.905 122.788 119.914 -0.052 0.000 2.470 14 V HA 0.120 4.288 4.120 0.080 0.000 0.276 14 V C 0.551 176.611 176.094 -0.057 0.000 1.040 14 V CA 0.343 62.602 62.300 -0.070 0.000 1.008 14 V CB 0.107 31.875 31.823 -0.092 0.000 0.990 14 V HN 0.312 nan 8.190 nan 0.000 0.477 15 Q N 3.942 123.709 119.800 -0.056 0.000 2.435 15 Q HA 0.859 5.247 4.340 0.080 0.000 0.282 15 Q C -0.543 175.430 176.000 -0.045 0.000 1.020 15 Q CA -0.893 54.884 55.803 -0.043 0.000 0.820 15 Q CB 2.805 31.522 28.738 -0.035 0.000 1.436 15 Q HN 0.802 nan 8.270 nan 0.000 0.395 16 G N 0.650 109.429 108.800 -0.035 0.000 2.466 16 G HA2 0.523 4.531 3.960 0.080 0.000 0.291 16 G HA3 0.523 4.531 3.960 0.080 0.000 0.291 16 G C -1.833 173.048 174.900 -0.031 0.000 1.460 16 G CA -0.862 44.215 45.100 -0.038 0.000 0.791 16 G HN 0.557 nan 8.290 nan 0.000 0.505 17 I N 0.953 121.495 120.570 -0.047 0.000 2.466 17 I HA 0.438 4.656 4.170 0.080 0.000 0.289 17 I C -0.779 175.272 176.117 -0.111 0.000 1.026 17 I CA -0.852 60.412 61.300 -0.061 0.000 1.078 17 I CB 1.961 39.923 38.000 -0.063 0.000 1.249 17 I HN 0.166 nan 8.210 nan 0.000 0.429 18 I N 5.649 126.147 120.570 -0.120 0.000 2.433 18 I HA 0.380 4.598 4.170 0.080 0.000 0.292 18 I C -0.404 175.465 176.117 -0.414 0.000 1.001 18 I CA -0.626 60.520 61.300 -0.255 0.000 1.119 18 I CB 1.642 39.563 38.000 -0.131 0.000 1.289 18 I HN 0.539 nan 8.210 nan 0.000 0.438 19 N N 5.958 124.186 118.700 -0.787 0.000 2.456 19 N HA 0.587 5.375 4.740 0.080 0.000 0.296 19 N C -1.225 173.670 175.510 -1.025 0.000 1.102 19 N CA -0.264 52.222 53.050 -0.940 0.000 0.924 19 N CB 2.195 39.701 38.487 -1.635 0.000 1.186 19 N HN 0.265 nan 8.380 nan 0.000 0.492 20 F N 0.106 119.819 119.950 -0.395 0.000 2.540 20 F HA 0.356 4.921 4.527 0.063 0.000 0.317 20 F C 0.419 176.230 175.800 0.018 0.000 1.104 20 F CA -0.784 57.146 58.000 -0.117 0.000 0.913 20 F CB 2.225 41.195 39.000 -0.051 0.000 1.170 20 F HN 0.325 nan 8.300 nan 0.000 0.450 21 E N 2.373 122.805 120.200 0.387 0.000 2.275 21 E HA 0.308 4.706 4.350 0.080 0.000 0.270 21 E C -1.621 175.131 176.600 0.252 0.000 0.882 21 E CA -0.687 55.915 56.400 0.338 0.000 0.758 21 E CB 1.953 31.923 29.700 0.450 0.000 1.195 21 E HN 0.705 nan 8.360 nan 0.000 0.419 22 Q N 4.643 124.549 119.800 0.177 0.000 2.891 22 Q HA 0.229 4.617 4.340 0.080 0.000 0.242 22 Q C -0.224 175.834 176.000 0.098 0.000 0.959 22 Q CA -0.255 55.627 55.803 0.131 0.000 0.707 22 Q CB 0.819 29.625 28.738 0.114 0.000 1.283 22 Q HN 0.553 nan 8.270 nan 0.000 0.480 23 K N 1.038 121.492 120.400 0.089 0.000 2.217 23 K HA -0.051 4.317 4.320 0.080 0.000 0.202 23 K C -0.408 176.223 176.600 0.052 0.000 1.051 23 K CA 0.937 57.265 56.287 0.067 0.000 0.952 23 K CB 0.383 32.918 32.500 0.058 0.000 0.736 23 K HN 0.408 nan 8.250 nan 0.000 0.453 24 E N 0.421 120.652 120.200 0.052 0.000 2.158 24 E HA 0.180 4.578 4.350 0.080 0.000 0.271 24 E C -1.111 175.514 176.600 0.042 0.000 0.911 24 E CA -0.289 56.136 56.400 0.041 0.000 0.767 24 E CB 1.947 31.669 29.700 0.037 0.000 1.120 24 E HN -0.108 nan 8.360 nan 0.000 0.405 25 S N 3.819 119.539 115.700 0.034 0.000 2.563 25 S HA -0.031 4.487 4.470 0.080 0.000 0.294 25 S C 0.447 175.066 174.600 0.032 0.000 1.279 25 S CA -0.074 58.145 58.200 0.031 0.000 1.069 25 S CB -0.036 63.177 63.200 0.022 0.000 0.828 25 S HN 0.677 nan 8.310 nan 0.000 0.497 26 N N -0.356 118.366 118.700 0.036 0.000 2.863 26 N HA -0.143 4.645 4.740 0.080 0.000 0.245 26 N C 0.324 175.862 175.510 0.047 0.000 1.001 26 N CA 1.295 54.367 53.050 0.037 0.000 0.901 26 N CB -1.560 36.940 38.487 0.022 0.000 1.124 26 N HN 0.734 nan 8.380 nan 0.000 0.582 27 G N 0.318 109.149 108.800 0.052 0.000 2.535 27 G HA2 0.584 4.592 3.960 0.080 0.000 0.303 27 G HA3 0.584 4.592 3.960 0.080 0.000 0.303 27 G C -2.533 172.411 174.900 0.073 0.000 1.237 27 G CA -0.827 44.307 45.100 0.056 0.000 0.986 27 G HN -0.065 nan 8.290 nan 0.000 0.494 28 P HA 0.219 nan 4.420 nan 0.000 0.269 28 P C -0.486 176.882 177.300 0.114 0.000 1.209 28 P CA -0.256 62.898 63.100 0.089 0.000 0.776 28 P CB 1.016 32.761 31.700 0.075 0.000 0.876 29 V N 4.054 124.054 119.914 0.142 0.000 2.370 29 V HA 0.226 4.394 4.120 0.080 0.000 0.283 29 V C 0.484 176.705 176.094 0.213 0.000 1.023 29 V CA -0.517 61.899 62.300 0.192 0.000 0.857 29 V CB 0.996 32.956 31.823 0.228 0.000 0.985 29 V HN 0.421 nan 8.190 nan 0.000 0.443 30 K N 3.541 124.090 120.400 0.248 0.000 2.234 30 K HA 0.621 4.989 4.320 0.080 0.000 0.282 30 K C -0.974 175.849 176.600 0.371 0.000 1.039 30 K CA -0.397 56.062 56.287 0.286 0.000 0.928 30 K CB 1.669 34.325 32.500 0.261 0.000 1.039 30 K HN 0.464 nan 8.250 nan 0.000 0.470 31 V N 3.899 123.980 119.914 0.279 0.000 2.483 31 V HA 0.530 4.698 4.120 0.080 0.000 0.297 31 V C -1.020 175.197 176.094 0.205 0.000 1.027 31 V CA -0.840 61.482 62.300 0.037 0.000 0.855 31 V CB 0.493 32.288 31.823 -0.047 0.000 0.995 31 V HN 0.956 nan 8.190 nan 0.000 0.424 32 W N 3.443 124.637 121.300 -0.177 0.000 3.137 32 W HA 0.935 5.635 4.660 0.066 0.000 0.324 32 W C -0.145 176.307 176.519 -0.111 0.000 1.253 32 W CA -0.103 57.176 57.345 -0.109 0.000 1.183 32 W CB 1.235 30.656 29.460 -0.066 0.000 1.424 32 W HN 1.053 nan 8.180 nan 0.000 0.566 33 G N 0.417 109.241 108.800 0.041 0.000 2.356 33 G HA2 0.436 4.444 3.960 0.080 0.000 0.266 33 G HA3 0.436 4.444 3.960 0.080 0.000 0.266 33 G C -1.592 173.289 174.900 -0.031 0.000 1.312 33 G CA -0.242 44.821 45.100 -0.061 0.000 0.922 33 G HN 1.167 nan 8.290 nan 0.000 0.480 34 S N -1.100 114.563 115.700 -0.060 0.000 2.546 34 S HA 0.801 5.319 4.470 0.080 0.000 0.274 34 S C -1.183 173.368 174.600 -0.081 0.000 1.121 34 S CA -0.647 57.515 58.200 -0.063 0.000 0.887 34 S CB 1.168 64.349 63.200 -0.032 0.000 1.094 34 S HN 0.789 nan 8.310 nan 0.000 0.474 35 I N 3.967 124.476 120.570 -0.101 0.000 2.533 35 I HA 0.498 4.716 4.170 0.080 0.000 0.290 35 I C -0.345 175.715 176.117 -0.095 0.000 1.056 35 I CA -0.762 60.476 61.300 -0.103 0.000 1.057 35 I CB 2.172 40.085 38.000 -0.145 0.000 1.240 35 I HN 0.638 nan 8.210 nan 0.000 0.423 36 K N 2.916 123.269 120.400 -0.079 0.000 2.346 36 K HA 0.839 5.207 4.320 0.080 0.000 0.238 36 K C 0.515 177.069 176.600 -0.077 0.000 1.039 36 K CA -0.458 55.788 56.287 -0.070 0.000 0.861 36 K CB 1.977 34.448 32.500 -0.047 0.000 1.278 36 K HN 0.736 nan 8.250 nan 0.000 0.460 37 G N 0.097 108.859 108.800 -0.064 0.000 2.141 37 G HA2 -0.208 3.800 3.960 0.080 0.000 0.242 37 G HA3 -0.208 3.800 3.960 0.080 0.000 0.242 37 G C -0.272 174.579 174.900 -0.082 0.000 0.982 37 G CA 0.235 45.299 45.100 -0.061 0.000 0.662 37 G HN 0.348 nan 8.290 nan 0.000 0.527 38 L N 1.282 122.438 121.223 -0.112 0.000 2.399 38 L HA 0.619 5.007 4.340 0.080 0.000 0.265 38 L C 1.484 178.338 176.870 -0.027 0.000 1.089 38 L CA -0.344 54.395 54.840 -0.170 0.000 0.802 38 L CB 1.178 43.032 42.059 -0.342 0.000 1.180 38 L HN 0.332 nan 8.230 nan 0.000 0.454 39 T N -1.874 112.725 114.554 0.076 0.000 2.913 39 T HA 0.120 4.518 4.350 0.080 0.000 0.297 39 T C -0.014 174.809 174.700 0.206 0.000 1.029 39 T CA -0.782 61.404 62.100 0.142 0.000 1.104 39 T CB 0.985 69.948 68.868 0.157 0.000 0.964 39 T HN 0.637 nan 8.240 nan 0.000 0.532 40 E N 1.077 121.338 120.200 0.102 0.000 2.465 40 E HA 0.397 4.796 4.350 0.080 0.000 0.260 40 E C 0.748 177.387 176.600 0.064 0.000 0.980 40 E CA 0.713 57.158 56.400 0.076 0.000 0.927 40 E CB -0.536 29.186 29.700 0.036 0.000 0.934 40 E HN 1.135 nan 8.360 nan 0.000 0.459 41 G N 2.602 111.433 108.800 0.053 0.000 2.318 41 G HA2 -0.121 3.887 3.960 0.080 0.000 0.367 41 G HA3 -0.121 3.887 3.960 0.080 0.000 0.367 41 G C -1.050 173.821 174.900 -0.049 0.000 1.260 41 G CA -0.591 44.496 45.100 -0.021 0.000 1.055 41 G HN 0.550 nan 8.290 nan 0.000 0.484 42 L N 1.322 122.454 121.223 -0.151 0.000 2.350 42 L HA 0.576 4.964 4.340 0.080 0.000 0.275 42 L C 0.035 176.697 176.870 -0.347 0.000 1.099 42 L CA -0.689 54.073 54.840 -0.130 0.000 0.808 42 L CB 1.132 43.148 42.059 -0.071 0.000 1.149 42 L HN 0.554 nan 8.230 nan 0.000 0.442 43 H N 1.645 120.721 119.070 0.009 0.000 2.782 43 H HA 0.208 4.811 4.556 0.079 0.000 0.347 43 H C -0.030 175.328 175.328 0.050 0.000 1.038 43 H CA -0.678 55.387 56.048 0.029 0.000 1.255 43 H CB 2.032 31.801 29.762 0.012 0.000 1.623 43 H HN 0.765 nan 8.280 nan 0.000 0.525 44 G N 1.746 110.633 108.800 0.144 0.000 2.414 44 G HA2 0.138 4.146 3.960 0.080 0.000 0.236 44 G HA3 0.138 4.146 3.960 0.080 0.000 0.236 44 G C -0.903 174.038 174.900 0.069 0.000 1.293 44 G CA 0.138 45.247 45.100 0.015 0.000 0.869 44 G HN 0.367 nan 8.290 nan 0.000 0.556 45 F N 2.741 122.583 119.950 -0.180 0.000 2.610 45 F HA 0.457 5.031 4.527 0.078 0.000 0.355 45 F C -0.194 175.685 175.800 0.132 0.000 1.140 45 F CA -1.142 56.846 58.000 -0.020 0.000 1.037 45 F CB 0.930 39.967 39.000 0.060 0.000 1.287 45 F HN 0.593 nan 8.300 nan 0.000 0.457 46 H N 3.286 122.348 119.070 -0.012 0.000 2.768 46 H HA 0.615 5.218 4.556 0.078 0.000 0.371 46 H C -1.082 174.150 175.328 -0.161 0.000 1.151 46 H CA -1.509 54.459 56.048 -0.133 0.000 1.165 46 H CB 2.462 32.120 29.762 -0.174 0.000 1.722 46 H HN 0.193 nan 8.280 nan 0.000 0.543 47 V N 3.413 123.285 119.914 -0.069 0.000 2.461 47 V HA 0.086 4.255 4.120 0.080 0.000 0.275 47 V C 0.260 176.310 176.094 -0.074 0.000 1.047 47 V CA -0.281 61.988 62.300 -0.051 0.000 0.955 47 V CB 0.429 32.221 31.823 -0.051 0.000 0.988 47 V HN 0.732 nan 8.190 nan 0.000 0.471 48 H N 2.519 121.515 119.070 -0.124 0.000 2.595 48 H HA 0.259 4.863 4.556 0.082 0.000 0.346 48 H C 0.785 176.014 175.328 -0.164 0.000 1.181 48 H CA -0.512 55.483 56.048 -0.089 0.000 1.242 48 H CB 2.381 32.118 29.762 -0.042 0.000 1.652 48 H HN 0.755 nan 8.280 nan 0.000 0.548 49 E N 1.663 121.789 120.200 -0.122 0.000 2.077 49 E HA -0.103 4.295 4.350 0.080 0.000 0.193 49 E C -0.487 175.768 176.600 -0.575 0.000 0.989 49 E CA 1.089 57.228 56.400 -0.435 0.000 0.800 49 E CB 0.287 29.549 29.700 -0.730 0.000 0.746 49 E HN 0.227 nan 8.360 nan 0.000 0.452 50 F N -0.738 119.218 119.950 0.010 0.000 2.469 50 F HA 0.423 5.001 4.527 0.086 0.000 0.332 50 F C 0.896 176.670 175.800 -0.044 0.000 1.103 50 F CA -0.872 57.114 58.000 -0.023 0.000 0.979 50 F CB 1.861 40.864 39.000 0.005 0.000 1.137 50 F HN -0.151 nan 8.300 nan 0.000 0.463 51 G N 1.323 110.202 108.800 0.131 0.000 3.581 51 G HA2 0.108 4.116 3.960 0.080 0.000 0.255 51 G HA3 0.108 4.116 3.960 0.080 0.000 0.255 51 G C -0.779 174.149 174.900 0.046 0.000 1.121 51 G CA -0.121 45.003 45.100 0.039 0.000 1.739 51 G HN 0.487 nan 8.290 nan 0.000 0.646 52 D N 0.371 120.816 120.400 0.075 0.000 2.453 52 D HA 0.133 4.821 4.640 0.080 0.000 0.238 52 D C 0.198 176.508 176.300 0.017 0.000 1.088 52 D CA -0.695 53.325 54.000 0.034 0.000 0.854 52 D CB 1.121 41.934 40.800 0.023 0.000 1.076 52 D HN 0.099 nan 8.370 nan 0.000 0.533 53 N N 1.798 120.497 118.700 -0.003 0.000 2.238 53 N HA -0.033 4.755 4.740 0.080 0.000 0.222 53 N C 1.361 176.863 175.510 -0.014 0.000 1.133 53 N CA 0.329 53.373 53.050 -0.011 0.000 0.854 53 N CB 0.357 38.834 38.487 -0.017 0.000 1.041 53 N HN 0.381 nan 8.380 nan 0.000 0.510 54 T N -3.418 111.127 114.554 -0.015 0.000 2.881 54 T HA -0.049 4.349 4.350 0.080 0.000 0.270 54 T C 1.107 175.799 174.700 -0.015 0.000 1.068 54 T CA 1.060 63.150 62.100 -0.017 0.000 1.131 54 T CB -0.120 68.734 68.868 -0.023 0.000 0.871 54 T HN 0.136 nan 8.240 nan 0.000 0.479 55 A N 0.489 123.302 122.820 -0.012 0.000 2.855 55 A HA 0.742 5.110 4.320 0.080 0.000 0.301 55 A C 1.223 178.800 177.584 -0.012 0.000 1.076 55 A CA 0.020 52.051 52.037 -0.010 0.000 1.004 55 A CB -0.739 18.258 19.000 -0.005 0.000 1.152 55 A HN 1.117 nan 8.150 nan 0.000 0.531 56 G N -0.528 108.262 108.800 -0.017 0.000 2.564 56 G HA2 -0.362 3.646 3.960 0.080 0.000 0.273 56 G HA3 -0.362 3.646 3.960 0.080 0.000 0.273 56 G C 1.104 175.984 174.900 -0.033 0.000 1.242 56 G CA 0.166 45.251 45.100 -0.025 0.000 0.951 56 G HN 0.883 nan 8.290 nan 0.000 0.564 57 C N 0.934 120.204 119.300 -0.051 0.000 2.432 57 C HA 0.095 4.603 4.460 0.080 0.000 0.282 57 C C 3.271 178.224 174.990 -0.063 0.000 1.388 57 C CA 2.361 61.329 59.018 -0.083 0.000 1.777 57 C CB -1.787 25.880 27.740 -0.122 0.000 1.882 57 C HN 1.162 nan 8.230 nan 0.000 0.520 58 T N -0.203 114.334 114.554 -0.028 0.000 2.962 58 T HA -0.103 4.295 4.350 0.080 0.000 0.270 58 T C 1.441 176.157 174.700 0.026 0.000 1.088 58 T CA 1.769 63.869 62.100 0.001 0.000 1.127 58 T CB -0.430 68.443 68.868 0.008 0.000 0.883 58 T HN 0.617 nan 8.240 nan 0.000 0.493 59 S N 0.222 115.935 115.700 0.022 0.000 2.577 59 S HA 0.609 5.127 4.470 0.080 0.000 0.219 59 S C 1.995 176.659 174.600 0.107 0.000 0.962 59 S CA 0.023 58.252 58.200 0.049 0.000 0.921 59 S CB 0.011 63.221 63.200 0.017 0.000 0.789 59 S HN 0.625 nan 8.310 nan 0.000 0.497 60 A N 1.553 124.425 122.820 0.086 0.000 2.119 60 A HA 0.512 4.880 4.320 0.080 0.000 0.217 60 A C 1.584 179.326 177.584 0.262 0.000 1.153 60 A CA 0.676 52.785 52.037 0.121 0.000 0.692 60 A CB -1.181 17.797 19.000 -0.037 0.000 0.799 60 A HN 1.437 nan 8.150 nan 0.000 0.458 61 G N -1.357 107.623 108.800 0.300 0.000 2.681 61 G HA2 -0.093 3.915 3.960 0.080 0.000 0.220 61 G HA3 -0.093 3.915 3.960 0.080 0.000 0.220 61 G C -2.912 172.179 174.900 0.317 0.000 1.353 61 G CA -0.396 44.919 45.100 0.359 0.000 0.872 61 G HN 0.361 nan 8.290 nan 0.000 0.557 62 P HA 0.315 nan 4.420 nan 0.000 0.272 62 P C 0.119 177.383 177.300 -0.059 0.000 1.240 62 P CA -0.206 62.965 63.100 0.118 0.000 0.791 62 P CB 0.223 31.954 31.700 0.050 0.000 0.978 63 H N 0.246 119.100 119.070 -0.360 0.000 3.140 63 H HA -0.049 4.551 4.556 0.074 0.000 0.316 63 H C -0.233 174.942 175.328 -0.255 0.000 0.986 63 H CA -0.035 55.675 56.048 -0.562 0.000 1.397 63 H CB -0.180 29.323 29.762 -0.431 0.000 1.377 63 H HN 0.188 nan 8.280 nan 0.000 0.585 64 F N 5.014 124.828 119.950 -0.226 0.000 2.533 64 F HA 0.109 4.677 4.527 0.069 0.000 0.378 64 F C -0.355 175.409 175.800 -0.060 0.000 1.070 64 F CA -0.192 57.720 58.000 -0.146 0.000 1.172 64 F CB -0.143 38.759 39.000 -0.162 0.000 1.085 64 F HN 0.638 nan 8.300 nan 0.000 0.552 65 N N 6.319 124.716 118.700 -0.505 0.000 2.946 65 N HA 0.284 5.072 4.740 0.080 0.000 0.213 65 N C -3.038 172.221 175.510 -0.418 0.000 1.440 65 N CA -1.147 51.597 53.050 -0.509 0.000 0.745 65 N CB 0.544 38.852 38.487 -0.298 0.000 1.471 65 N HN 0.137 nan 8.380 nan 0.000 0.569 66 P HA 0.117 nan 4.420 nan 0.000 0.263 66 P C 0.975 178.192 177.300 -0.137 0.000 1.195 66 P CA -0.148 62.806 63.100 -0.244 0.000 0.762 66 P CB 0.827 32.420 31.700 -0.179 0.000 0.799 67 L N 0.950 122.125 121.223 -0.081 0.000 2.291 67 L HA -0.067 4.321 4.340 0.080 0.000 0.214 67 L C 1.553 178.404 176.870 -0.032 0.000 1.120 67 L CA 0.509 55.316 54.840 -0.055 0.000 0.799 67 L CB -0.593 41.443 42.059 -0.038 0.000 0.925 67 L HN 0.488 nan 8.230 nan 0.000 0.446 81 V N 0.921 120.673 119.914 -0.270 0.000 2.282 81 V HA -0.226 3.942 4.120 0.080 0.000 0.249 81 V C 1.970 178.024 176.094 -0.066 0.000 1.057 81 V CA 2.655 64.776 62.300 -0.299 0.000 1.032 81 V CB -0.419 31.024 31.823 -0.633 0.000 0.645 81 V HN 1.026 nan 8.190 nan 0.000 0.447 82 G N -0.912 107.925 108.800 0.063 0.000 2.848 82 G HA2 -0.110 3.898 3.960 0.080 0.000 0.208 82 G HA3 -0.110 3.898 3.960 0.080 0.000 0.208 82 G C 0.419 175.425 174.900 0.178 0.000 1.152 82 G CA 0.185 45.379 45.100 0.155 0.000 0.789 82 G HN 0.496 nan 8.290 nan 0.000 0.531 83 D N 0.661 121.260 120.400 0.332 0.000 2.352 83 D HA 0.190 4.878 4.640 0.080 0.000 0.245 83 D C 1.257 177.691 176.300 0.223 0.000 1.224 83 D CA -0.290 53.899 54.000 0.316 0.000 0.879 83 D CB 0.607 41.474 40.800 0.112 0.000 1.057 83 D HN 0.061 nan 8.370 nan 0.000 0.491 84 L N 3.020 124.404 121.223 0.268 0.000 2.607 84 L HA 0.315 4.703 4.340 0.080 0.000 0.228 84 L C 1.521 178.572 176.870 0.302 0.000 1.123 84 L CA 0.067 55.053 54.840 0.243 0.000 0.890 84 L CB -0.566 41.607 42.059 0.189 0.000 1.103 84 L HN 0.656 nan 8.230 nan 0.000 0.468 85 G N 0.549 109.535 108.800 0.311 0.000 2.484 85 G HA2 -0.219 3.789 3.960 0.080 0.000 0.225 85 G HA3 -0.219 3.789 3.960 0.080 0.000 0.225 85 G C -0.588 174.472 174.900 0.267 0.000 1.250 85 G CA -0.682 44.568 45.100 0.251 0.000 0.926 85 G HN 0.186 nan 8.290 nan 0.000 0.581 86 N N 0.099 118.907 118.700 0.179 0.000 2.370 86 N HA 0.633 5.421 4.740 0.080 0.000 0.303 86 N C 0.200 175.749 175.510 0.065 0.000 1.103 86 N CA 0.259 53.387 53.050 0.130 0.000 0.848 86 N CB 2.005 40.539 38.487 0.078 0.000 1.235 86 N HN 1.292 nan 8.380 nan 0.000 0.496 87 V N -1.213 118.699 119.914 -0.004 0.000 2.713 87 V HA 0.693 4.861 4.120 0.080 0.000 0.307 87 V C 0.085 176.174 176.094 -0.008 0.000 1.052 87 V CA -0.446 61.791 62.300 -0.106 0.000 0.967 87 V CB 1.548 33.164 31.823 -0.345 0.000 1.019 87 V HN 0.541 nan 8.190 nan 0.000 0.459 88 T N 3.528 118.071 114.554 -0.018 0.000 2.772 88 T HA 0.738 5.136 4.350 0.080 0.000 0.288 88 T C 0.095 174.807 174.700 0.020 0.000 0.994 88 T CA 0.113 62.225 62.100 0.020 0.000 0.951 88 T CB 1.099 69.970 68.868 0.005 0.000 0.933 88 T HN 1.309 nan 8.240 nan 0.000 0.447 89 A N 3.620 126.484 122.820 0.073 0.000 2.331 89 A HA 0.605 4.973 4.320 0.080 0.000 0.283 89 A C 0.438 178.041 177.584 0.031 0.000 1.142 89 A CA -0.836 51.227 52.037 0.043 0.000 0.812 89 A CB 0.233 19.275 19.000 0.070 0.000 1.074 89 A HN 0.862 nan 8.150 nan 0.000 0.497 90 D N 1.197 121.602 120.400 0.010 0.000 2.440 90 D HA 0.117 4.805 4.640 0.080 0.000 0.269 90 D C 1.073 177.379 176.300 0.010 0.000 1.249 90 D CA -0.079 53.926 54.000 0.008 0.000 1.055 90 D CB 0.289 41.089 40.800 -0.001 0.000 1.104 90 D HN 0.527 nan 8.370 nan 0.000 0.561 91 K N -1.291 119.113 120.400 0.007 0.000 2.362 91 K HA -0.087 4.281 4.320 0.080 0.000 0.200 91 K C 0.321 176.923 176.600 0.004 0.000 1.046 91 K CA 1.022 57.313 56.287 0.007 0.000 0.952 91 K CB -0.117 32.386 32.500 0.005 0.000 0.753 91 K HN 0.200 nan 8.250 nan 0.000 0.466 92 D N 0.517 120.917 120.400 0.000 0.000 2.339 92 D HA 0.059 4.748 4.640 0.080 0.000 0.217 92 D C 0.769 177.064 176.300 -0.008 0.000 1.050 92 D CA 0.871 54.869 54.000 -0.004 0.000 0.856 92 D CB 0.781 41.577 40.800 -0.007 0.000 0.922 92 D HN 0.537 nan 8.370 nan 0.000 0.518 93 G N 0.639 109.436 108.800 -0.006 0.000 2.143 93 G HA2 -0.260 3.748 3.960 0.080 0.000 0.249 93 G HA3 -0.260 3.748 3.960 0.080 0.000 0.249 93 G C 0.272 175.151 174.900 -0.036 0.000 0.981 93 G CA 0.121 45.212 45.100 -0.015 0.000 0.665 93 G HN 0.255 nan 8.290 nan 0.000 0.528 94 V N 0.671 120.567 119.914 -0.029 0.000 2.394 94 V HA 0.778 4.946 4.120 0.080 0.000 0.282 94 V C 0.581 176.648 176.094 -0.044 0.000 1.031 94 V CA -0.171 62.104 62.300 -0.041 0.000 0.881 94 V CB 1.630 33.435 31.823 -0.030 0.000 0.982 94 V HN 1.147 nan 8.190 nan 0.000 0.451 95 A N 3.750 126.528 122.820 -0.071 0.000 2.258 95 A HA 0.609 4.977 4.320 0.080 0.000 0.316 95 A C -0.454 177.076 177.584 -0.091 0.000 1.279 95 A CA -0.630 51.357 52.037 -0.082 0.000 0.876 95 A CB 0.250 19.176 19.000 -0.122 0.000 1.170 95 A HN 0.754 nan 8.150 nan 0.000 0.520 96 D N 1.878 122.241 120.400 -0.062 0.000 2.264 96 D HA 0.401 5.089 4.640 0.080 0.000 0.250 96 D C -0.410 175.855 176.300 -0.059 0.000 1.113 96 D CA 0.253 54.226 54.000 -0.045 0.000 0.871 96 D CB 1.852 42.642 40.800 -0.016 0.000 1.167 96 D HN 0.185 nan 8.370 nan 0.000 0.447 97 V N 1.684 121.565 119.914 -0.055 0.000 2.417 97 V HA 0.477 4.645 4.120 0.080 0.000 0.291 97 V C 0.119 176.244 176.094 0.051 0.000 1.024 97 V CA -0.475 61.787 62.300 -0.063 0.000 0.861 97 V CB 1.724 33.446 31.823 -0.168 0.000 0.985 97 V HN 0.511 nan 8.190 nan 0.000 0.436 98 S N 5.972 121.706 115.700 0.056 0.000 2.609 98 S HA 0.708 5.227 4.470 0.080 0.000 0.250 98 S C -1.108 173.544 174.600 0.087 0.000 1.112 98 S CA -0.391 57.869 58.200 0.099 0.000 1.102 98 S CB 0.237 63.469 63.200 0.053 0.000 1.124 98 S HN 0.556 nan 8.310 nan 0.000 0.460 99 I N 2.867 123.513 120.570 0.126 0.000 2.828 99 I HA 0.538 4.756 4.170 0.080 0.000 0.302 99 I C -0.408 175.788 176.117 0.131 0.000 1.101 99 I CA -0.798 60.576 61.300 0.124 0.000 1.031 99 I CB 2.371 40.470 38.000 0.164 0.000 1.231 99 I HN 0.539 nan 8.210 nan 0.000 0.427 100 E N 4.169 124.435 120.200 0.110 0.000 2.199 100 E HA 0.292 4.690 4.350 0.080 0.000 0.265 100 E C -1.777 174.890 176.600 0.111 0.000 0.882 100 E CA -0.529 55.937 56.400 0.109 0.000 0.759 100 E CB 1.846 31.593 29.700 0.077 0.000 1.148 100 E HN 0.551 nan 8.360 nan 0.000 0.412 101 D N 2.689 123.166 120.400 0.128 0.000 2.757 101 D HA 0.109 4.797 4.640 0.080 0.000 0.249 101 D C -0.191 176.175 176.300 0.111 0.000 1.168 101 D CA -0.338 53.733 54.000 0.119 0.000 0.870 101 D CB 1.818 42.702 40.800 0.140 0.000 1.411 101 D HN 0.464 nan 8.370 nan 0.000 0.525 102 S N 1.572 117.326 115.700 0.090 0.000 2.557 102 S HA 0.109 4.627 4.470 0.080 0.000 0.223 102 S C 1.223 175.880 174.600 0.095 0.000 0.969 102 S CA -0.166 58.087 58.200 0.087 0.000 0.927 102 S CB 0.521 63.763 63.200 0.069 0.000 0.806 102 S HN 0.271 nan 8.310 nan 0.000 0.489 103 V N 1.974 121.940 119.914 0.087 0.000 2.788 103 V HA 0.299 4.467 4.120 0.080 0.000 0.241 103 V C 1.276 177.430 176.094 0.098 0.000 1.083 103 V CA 0.376 62.721 62.300 0.074 0.000 1.103 103 V CB -0.348 31.463 31.823 -0.019 0.000 0.800 103 V HN 0.693 nan 8.190 nan 0.000 0.476 104 I N -1.126 119.502 120.570 0.096 0.000 3.138 104 I HA 0.527 4.745 4.170 0.080 0.000 0.288 104 I C 0.150 176.361 176.117 0.156 0.000 1.148 104 I CA 0.432 61.814 61.300 0.136 0.000 1.315 104 I CB 0.879 38.956 38.000 0.130 0.000 1.426 104 I HN 0.123 nan 8.210 nan 0.000 0.615 105 S N 1.991 117.776 115.700 0.142 0.000 2.596 105 S HA 0.521 5.040 4.470 0.080 0.000 0.270 105 S C -0.159 174.465 174.600 0.040 0.000 1.155 105 S CA -0.874 57.388 58.200 0.105 0.000 0.827 105 S CB 1.554 64.824 63.200 0.116 0.000 1.130 105 S HN 0.697 nan 8.310 nan 0.000 0.467 106 L N 2.430 123.669 121.223 0.026 0.000 2.653 106 L HA 0.359 4.747 4.340 0.080 0.000 0.231 106 L C 0.465 177.330 176.870 -0.008 0.000 1.153 106 L CA -0.004 54.825 54.840 -0.018 0.000 0.933 106 L CB -0.097 41.960 42.059 -0.003 0.000 1.175 106 L HN 0.688 nan 8.230 nan 0.000 0.473 107 S N -1.833 113.875 115.700 0.013 0.000 2.643 107 S HA 0.818 5.336 4.470 0.080 0.000 0.270 107 S C -0.047 174.565 174.600 0.020 0.000 1.166 107 S CA -0.125 58.081 58.200 0.010 0.000 0.815 107 S CB 1.989 65.194 63.200 0.009 0.000 1.139 107 S HN 0.312 nan 8.310 nan 0.000 0.472 108 G N 1.319 110.124 108.800 0.009 0.000 2.645 108 G HA2 -0.178 3.830 3.960 0.080 0.000 0.239 108 G HA3 -0.178 3.830 3.960 0.080 0.000 0.239 108 G C -0.015 174.889 174.900 0.007 0.000 1.331 108 G CA 0.565 45.663 45.100 -0.004 0.000 0.890 108 G HN 0.813 nan 8.290 nan 0.000 0.572 109 D N 0.170 120.539 120.400 -0.051 0.000 2.182 109 D HA 0.018 4.706 4.640 0.080 0.000 0.201 109 D C 1.378 177.745 176.300 0.111 0.000 0.986 109 D CA 1.709 55.681 54.000 -0.046 0.000 0.847 109 D CB -0.126 40.554 40.800 -0.200 0.000 0.942 109 D HN 0.608 nan 8.370 nan 0.000 0.467 113 I N 4.165 124.581 120.570 -0.258 0.000 2.683 113 I HA 0.247 4.465 4.170 0.080 0.000 0.286 113 I C 1.710 177.717 176.117 -0.182 0.000 1.175 113 I CA 1.981 63.154 61.300 -0.212 0.000 1.429 113 I CB -0.158 37.759 38.000 -0.138 0.000 1.371 113 I HN 0.632 nan 8.210 nan 0.000 0.569 114 G N 6.132 114.837 108.800 -0.159 0.000 2.179 114 G HA2 -0.262 3.746 3.960 0.080 0.000 0.260 114 G HA3 -0.262 3.746 3.960 0.080 0.000 0.260 114 G C 0.634 175.458 174.900 -0.128 0.000 0.977 114 G CA -0.065 44.966 45.100 -0.114 0.000 0.641 114 G HN 0.599 nan 8.290 nan 0.000 0.533 115 R N -0.544 119.831 120.500 -0.207 0.000 2.719 115 R HA 0.691 5.079 4.340 0.080 0.000 0.233 115 R C -0.426 175.780 176.300 -0.157 0.000 1.257 115 R CA -0.259 55.707 56.100 -0.224 0.000 1.109 115 R CB 0.551 30.592 30.300 -0.432 0.000 1.447 115 R HN 0.118 nan 8.270 nan 0.000 0.537 116 T N 1.539 116.023 114.554 -0.115 0.000 2.797 116 T HA 0.309 4.707 4.350 0.080 0.000 0.279 116 T C -0.942 173.722 174.700 -0.059 0.000 0.991 116 T CA -0.600 61.460 62.100 -0.066 0.000 0.979 116 T CB 1.159 70.009 68.868 -0.029 0.000 0.943 116 T HN 0.149 nan 8.240 nan 0.000 0.444 117 L N 5.131 126.320 121.223 -0.056 0.000 2.292 117 L HA 0.706 5.094 4.340 0.080 0.000 0.284 117 L C -0.974 175.860 176.870 -0.060 0.000 1.065 117 L CA -0.144 54.661 54.840 -0.057 0.000 0.806 117 L CB 0.871 42.930 42.059 0.000 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.548 125.418 119.914 -0.073 0.000 2.656 118 V HA 0.487 4.655 4.120 0.080 0.000 0.307 118 V C -0.675 175.390 176.094 -0.050 0.000 1.051 118 V CA -0.804 61.413 62.300 -0.139 0.000 0.893 118 V CB 1.988 33.595 31.823 -0.360 0.000 0.999 118 V HN 0.560 nan 8.190 nan 0.000 0.426 119 V N 4.744 124.633 119.914 -0.042 0.000 2.435 119 V HA 0.570 4.738 4.120 0.080 0.000 0.290 119 V C -0.365 175.670 176.094 -0.099 0.000 1.030 119 V CA -0.182 62.150 62.300 0.053 0.000 0.881 119 V CB 1.289 33.158 31.823 0.076 0.000 0.983 119 V HN 0.902 nan 8.190 nan 0.000 0.445 120 H N 3.703 122.804 119.070 0.052 0.000 2.544 120 H HA 0.295 4.898 4.556 0.078 0.000 0.342 120 H C 0.685 176.122 175.328 0.182 0.000 1.185 120 H CA 0.146 56.234 56.048 0.067 0.000 1.264 120 H CB 2.045 31.823 29.762 0.026 0.000 1.607 120 H HN 0.861 nan 8.280 nan 0.000 0.550 121 E N 1.420 121.796 120.200 0.293 0.000 2.072 121 E HA -0.088 4.311 4.350 0.080 0.000 0.191 121 E C -0.335 176.388 176.600 0.205 0.000 0.985 121 E CA 1.106 57.661 56.400 0.258 0.000 0.801 121 E CB 0.377 30.171 29.700 0.157 0.000 0.750 121 E HN 0.420 nan 8.360 nan 0.000 0.452 122 K N -0.393 120.081 120.400 0.124 0.000 2.313 122 K HA 0.561 4.929 4.320 0.080 0.000 0.235 122 K C -0.772 175.812 176.600 -0.027 0.000 1.035 122 K CA -0.611 55.670 56.287 -0.010 0.000 0.868 122 K CB 1.656 34.160 32.500 0.007 0.000 1.232 122 K HN 0.059 nan 8.250 nan 0.000 0.459 123 A N 1.082 123.859 122.820 -0.071 0.000 2.445 123 A HA 0.053 4.421 4.320 0.080 0.000 0.242 123 A C -0.209 177.384 177.584 0.015 0.000 1.075 123 A CA 0.075 52.093 52.037 -0.033 0.000 0.777 123 A CB 0.117 19.091 19.000 -0.043 0.000 1.013 123 A HN 0.765 nan 8.150 nan 0.000 0.493 140 A N 2.277 125.073 122.820 -0.040 0.000 2.251 140 A HA 0.599 4.967 4.320 0.080 0.000 0.209 140 A C 1.388 178.998 177.584 0.042 0.000 1.187 140 A CA 0.954 52.945 52.037 -0.076 0.000 0.823 140 A CB -1.154 17.650 19.000 -0.327 0.000 0.846 140 A HN 1.640 nan 8.150 nan 0.000 0.486 141 G N 0.006 108.854 108.800 0.081 0.000 2.562 141 G HA2 -0.137 3.871 3.960 0.080 0.000 0.250 141 G HA3 -0.137 3.871 3.960 0.080 0.000 0.250 141 G C 0.442 175.494 174.900 0.253 0.000 1.269 141 G CA 0.302 45.486 45.100 0.140 0.000 0.919 141 G HN 1.795 nan 8.290 nan 0.000 0.574 142 S N -0.257 115.552 115.700 0.180 0.000 2.576 142 S HA 0.489 5.007 4.470 0.080 0.000 0.272 142 S C 0.503 175.169 174.600 0.109 0.000 1.352 142 S CA 0.569 58.851 58.200 0.137 0.000 1.021 142 S CB 0.811 64.055 63.200 0.073 0.000 0.887 142 S HN 0.813 nan 8.310 nan 0.000 0.542 143 R N 1.879 122.362 120.500 -0.028 0.000 2.204 143 R HA 0.341 4.729 4.340 0.080 0.000 0.341 143 R C 0.584 176.805 176.300 -0.132 0.000 1.035 143 R CA -0.307 55.661 56.100 -0.221 0.000 0.887 143 R CB 0.360 30.490 30.300 -0.282 0.000 1.114 143 R HN 0.649 nan 8.270 nan 0.000 0.473 144 L N 1.405 122.558 121.223 -0.117 0.000 2.131 144 L HA 0.123 4.511 4.340 0.080 0.000 0.206 144 L C 0.885 177.706 176.870 -0.083 0.000 1.087 144 L CA 0.767 55.563 54.840 -0.073 0.000 0.767 144 L CB -0.027 41.994 42.059 -0.063 0.000 0.917 144 L HN 0.607 nan 8.230 nan 0.000 0.441 145 A N -1.250 121.508 122.820 -0.104 0.000 2.604 145 A HA 0.619 4.987 4.320 0.080 0.000 0.295 145 A C -1.168 176.362 177.584 -0.090 0.000 1.067 145 A CA -0.514 51.474 52.037 -0.081 0.000 0.683 145 A CB 1.311 20.275 19.000 -0.060 0.000 1.281 145 A HN 0.244 nan 8.150 nan 0.000 0.407 146 C N -0.896 118.361 119.300 -0.070 0.000 3.321 146 C HA 1.055 5.563 4.460 0.080 0.000 0.329 146 C C 0.048 175.014 174.990 -0.040 0.000 1.394 146 C CA -0.009 58.968 59.018 -0.069 0.000 1.291 146 C CB 1.212 28.887 27.740 -0.110 0.000 1.606 146 C HN 2.498 nan 8.230 nan 0.000 0.463 147 G N -0.024 108.757 108.800 -0.032 0.000 2.673 147 G HA2 0.615 4.623 3.960 0.080 0.000 0.292 147 G HA3 0.615 4.623 3.960 0.080 0.000 0.292 147 G C -1.633 173.250 174.900 -0.028 0.000 1.450 147 G CA -0.470 44.617 45.100 -0.021 0.000 0.837 147 G HN 1.311 nan 8.290 nan 0.000 0.505 148 V N 1.370 121.266 119.914 -0.030 0.000 2.583 148 V HA 0.282 4.450 4.120 0.080 0.000 0.287 148 V C 0.586 176.646 176.094 -0.056 0.000 1.051 148 V CA -0.292 61.981 62.300 -0.046 0.000 1.010 148 V CB 1.247 33.047 31.823 -0.039 0.000 0.988 148 V HN 0.538 nan 8.190 nan 0.000 0.478 149 I N 4.476 124.984 120.570 -0.104 0.000 2.379 149 I HA 0.404 4.622 4.170 0.080 0.000 0.290 149 I C 0.983 177.022 176.117 -0.130 0.000 1.063 149 I CA 0.562 61.772 61.300 -0.149 0.000 1.351 149 I CB 0.564 38.368 38.000 -0.327 0.000 1.410 149 I HN 0.745 nan 8.210 nan 0.000 0.505 150 G N 6.548 115.299 108.800 -0.081 0.000 2.454 150 G HA2 0.666 4.674 3.960 0.080 0.000 0.329 150 G HA3 0.666 4.674 3.960 0.080 0.000 0.329 150 G C -0.419 174.450 174.900 -0.052 0.000 1.177 150 G CA -0.822 44.242 45.100 -0.060 0.000 0.951 150 G HN 0.470 nan 8.290 nan 0.000 0.485 151 I N 1.142 121.687 120.570 -0.041 0.000 2.533 151 I HA 0.190 4.408 4.170 0.080 0.000 0.284 151 I C 1.300 177.412 176.117 -0.008 0.000 1.109 151 I CA 0.039 61.324 61.300 -0.025 0.000 1.412 151 I CB 1.634 39.621 38.000 -0.021 0.000 1.396 151 I HN 0.579 nan 8.210 nan 0.000 0.543 152 A N 5.546 128.370 122.820 0.006 0.000 2.192 152 A HA 0.216 4.584 4.320 0.080 0.000 0.208 152 A C 0.488 178.087 177.584 0.024 0.000 1.220 152 A CA 0.311 52.357 52.037 0.015 0.000 0.900 152 A CB 0.505 19.516 19.000 0.019 0.000 0.937 152 A HN 0.790 nan 8.150 nan 0.000 0.487 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.388 4.340 0.080 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481