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 3ef4_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEHIVEMRNK DDAGNTMVFQ PGFVKVEAGD TVKFVPTDKS HNAESVREVW DATA SEQUENCE PEGVAPVKGG FSKEVVFNAE KEGLYVLKCA PHYGMGMVVL VQVGKPVNLD DATA SEQUENCE QIKEYKATGL AKKRLDGEIA KVVQ 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 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 E N 1.408 121.540 120.200 -0.113 0.000 2.191 2 E HA 0.570 4.653 4.350 -0.446 0.000 0.278 2 E C -0.997 175.450 176.600 -0.254 0.000 0.972 2 E CA -0.515 55.831 56.400 -0.090 0.000 0.804 2 E CB 0.713 30.361 29.700 -0.086 0.000 1.110 2 E HN 0.715 nan 8.360 nan 0.000 0.394 3 H N 4.118 123.124 119.070 -0.107 0.000 2.572 3 H HA 0.357 4.645 4.556 -0.446 0.000 0.359 3 H C -0.402 174.830 175.328 -0.161 0.000 1.134 3 H CA -0.916 55.059 56.048 -0.122 0.000 1.187 3 H CB 1.373 31.055 29.762 -0.134 0.000 1.597 3 H HN 0.394 nan 8.280 nan 0.000 0.524 4 I N 3.251 123.792 120.570 -0.049 0.000 2.404 4 I HA 0.200 4.103 4.170 -0.446 0.000 0.293 4 I C 0.073 176.126 176.117 -0.106 0.000 0.992 4 I CA -0.731 60.512 61.300 -0.095 0.000 1.149 4 I CB 1.823 39.789 38.000 -0.056 0.000 1.315 4 I HN 0.229 nan 8.210 nan 0.000 0.446 5 V N 6.138 125.945 119.914 -0.178 0.000 2.444 5 V HA 0.318 4.171 4.120 -0.446 0.000 0.294 5 V C 0.094 176.248 176.094 0.101 0.000 1.022 5 V CA -0.800 61.462 62.300 -0.062 0.000 0.850 5 V CB 1.876 33.581 31.823 -0.196 0.000 0.992 5 V HN 0.668 nan 8.190 nan 0.000 0.426 6 E N 4.445 124.720 120.200 0.124 0.000 2.301 6 E HA 0.485 4.568 4.350 -0.446 0.000 0.275 6 E C -0.736 175.940 176.600 0.127 0.000 1.030 6 E CA -0.531 55.936 56.400 0.111 0.000 0.852 6 E CB 1.631 31.360 29.700 0.049 0.000 1.060 6 E HN 0.566 nan 8.360 nan 0.000 0.401 7 M N 3.305 122.932 119.600 0.045 0.000 2.063 7 M HA 0.295 4.507 4.480 -0.446 0.000 0.348 7 M C -0.169 175.922 176.300 -0.347 0.000 1.180 7 M CA 0.147 55.311 55.300 -0.226 0.000 1.059 7 M CB 0.676 33.181 32.600 -0.158 0.000 1.544 7 M HN 0.143 nan 8.290 nan 0.000 0.447 8 R N 1.631 121.849 120.500 -0.471 0.000 2.686 8 R HA 0.393 4.465 4.340 -0.446 0.000 0.286 8 R C 0.100 176.248 176.300 -0.253 0.000 0.969 8 R CA -0.948 54.998 56.100 -0.256 0.000 0.898 8 R CB 1.394 31.620 30.300 -0.123 0.000 1.183 8 R HN 0.570 nan 8.270 nan 0.000 0.456 9 N N 0.739 119.428 118.700 -0.018 0.000 2.244 9 N HA -0.110 4.362 4.740 -0.446 0.000 0.183 9 N C 0.243 175.724 175.510 -0.049 0.000 1.016 9 N CA 1.043 54.099 53.050 0.011 0.000 0.866 9 N CB 0.136 38.650 38.487 0.046 0.000 0.980 9 N HN 0.471 nan 8.380 nan 0.000 0.430 10 K N 0.093 120.467 120.400 -0.043 0.000 2.568 10 K HA 0.388 4.440 4.320 -0.446 0.000 0.273 10 K C -1.834 174.750 176.600 -0.026 0.000 0.951 10 K CA -1.052 55.214 56.287 -0.035 0.000 0.854 10 K CB 1.479 33.966 32.500 -0.021 0.000 1.424 10 K HN 0.087 nan 8.250 nan 0.000 0.427 11 D N -0.528 119.862 120.400 -0.016 0.000 2.569 11 D HA 0.374 4.747 4.640 -0.446 0.000 0.266 11 D C 0.455 176.756 176.300 0.002 0.000 1.164 11 D CA -0.383 53.615 54.000 -0.003 0.000 1.071 11 D CB 0.475 41.280 40.800 0.007 0.000 1.183 11 D HN 0.460 nan 8.370 nan 0.000 0.613 12 D N -0.165 120.239 120.400 0.007 0.000 2.116 12 D HA -0.148 4.224 4.640 -0.446 0.000 0.193 12 D C 1.810 178.115 176.300 0.008 0.000 0.998 12 D CA 2.363 56.367 54.000 0.008 0.000 0.836 12 D CB -0.680 40.127 40.800 0.011 0.000 0.951 12 D HN 0.565 nan 8.370 nan 0.000 0.449 13 A N -0.520 122.306 122.820 0.010 0.000 2.248 13 A HA 0.283 4.336 4.320 -0.446 0.000 0.210 13 A C 1.819 179.406 177.584 0.006 0.000 1.174 13 A CA 1.538 53.580 52.037 0.010 0.000 0.750 13 A CB -0.410 18.598 19.000 0.014 0.000 0.780 13 A HN 0.349 nan 8.150 nan 0.000 0.478 14 G N -1.000 107.802 108.800 0.003 0.000 2.175 14 G HA2 -0.258 3.434 3.960 -0.446 0.000 0.244 14 G HA3 -0.258 3.434 3.960 -0.446 0.000 0.244 14 G C -0.042 174.856 174.900 -0.002 0.000 0.982 14 G CA 0.039 45.139 45.100 -0.000 0.000 0.641 14 G HN 0.660 nan 8.290 nan 0.000 0.527 15 N N 1.783 120.483 118.700 -0.000 0.000 2.483 15 N HA 0.447 4.920 4.740 -0.446 0.000 0.264 15 N C 0.556 176.056 175.510 -0.016 0.000 1.197 15 N CA 0.911 53.959 53.050 -0.002 0.000 0.927 15 N CB 0.731 39.223 38.487 0.009 0.000 1.065 15 N HN 0.463 nan 8.380 nan 0.000 0.461 16 T N 0.062 114.601 114.554 -0.024 0.000 2.929 16 T HA 0.402 4.485 4.350 -0.446 0.000 0.284 16 T C 0.134 174.790 174.700 -0.073 0.000 1.014 16 T CA -0.926 61.144 62.100 -0.050 0.000 1.051 16 T CB 0.952 69.792 68.868 -0.048 0.000 1.028 16 T HN 0.363 nan 8.240 nan 0.000 0.485 17 M N 0.545 120.068 119.600 -0.129 0.000 3.409 17 M HA -0.108 4.104 4.480 -0.446 0.000 0.169 17 M C -0.313 175.884 176.300 -0.171 0.000 1.372 17 M CA 0.052 55.236 55.300 -0.193 0.000 0.890 17 M CB -2.988 29.497 32.600 -0.192 0.000 1.283 17 M HN 1.083 nan 8.290 nan 0.000 0.603 18 V N -1.285 118.489 119.914 -0.233 0.000 2.823 18 V HA 0.865 4.717 4.120 -0.446 0.000 0.312 18 V C -0.147 175.786 176.094 -0.269 0.000 1.072 18 V CA -1.092 61.117 62.300 -0.152 0.000 0.937 18 V CB 2.519 34.319 31.823 -0.038 0.000 1.013 18 V HN 0.259 nan 8.190 nan 0.000 0.430 19 F N 2.335 122.301 119.950 0.027 0.000 2.410 19 F HA 0.596 4.870 4.527 -0.423 0.000 0.348 19 F C 0.531 176.367 175.800 0.060 0.000 1.106 19 F CA 0.064 58.101 58.000 0.062 0.000 1.163 19 F CB 1.417 40.501 39.000 0.140 0.000 1.129 19 F HN 0.712 nan 8.300 nan 0.000 0.516 20 Q N 6.366 126.300 119.800 0.222 0.000 2.339 20 Q HA 0.384 4.456 4.340 -0.446 0.000 0.268 20 Q C -2.757 173.313 176.000 0.117 0.000 1.027 20 Q CA -2.255 53.630 55.803 0.136 0.000 0.759 20 Q CB 2.029 30.811 28.738 0.072 0.000 1.244 20 Q HN 0.253 nan 8.270 nan 0.000 0.464 21 P HA 0.127 nan 4.420 nan 0.000 0.274 21 P C 0.223 177.628 177.300 0.175 0.000 1.246 21 P CA -0.034 63.141 63.100 0.125 0.000 0.795 21 P CB 0.986 32.745 31.700 0.099 0.000 1.006 22 G N -0.435 108.484 108.800 0.200 0.000 2.777 22 G HA2 0.041 3.734 3.960 -0.446 0.000 0.211 22 G HA3 0.041 3.734 3.960 -0.446 0.000 0.211 22 G C -0.268 174.786 174.900 0.256 0.000 1.149 22 G CA 0.298 45.541 45.100 0.239 0.000 0.785 22 G HN 0.485 nan 8.290 nan 0.000 0.536 23 F N 0.942 120.939 119.950 0.079 0.000 2.561 23 F HA 0.633 4.891 4.527 -0.448 0.000 0.313 23 F C -1.322 174.502 175.800 0.039 0.000 1.126 23 F CA -1.413 56.620 58.000 0.055 0.000 0.918 23 F CB 2.244 41.273 39.000 0.048 0.000 1.199 23 F HN -0.160 nan 8.300 nan 0.000 0.444 24 V N 5.232 124.599 119.914 -0.912 0.000 2.482 24 V HA 0.389 4.242 4.120 -0.446 0.000 0.295 24 V C -0.825 174.731 176.094 -0.897 0.000 1.026 24 V CA -0.912 60.981 62.300 -0.679 0.000 0.856 24 V CB 1.485 33.092 31.823 -0.359 0.000 1.001 24 V HN 0.660 nan 8.190 nan 0.000 0.424 25 K N 4.619 124.620 120.400 -0.665 0.000 2.211 25 K HA 0.757 4.810 4.320 -0.446 0.000 0.275 25 K C -0.614 175.778 176.600 -0.346 0.000 1.024 25 K CA -0.308 55.752 56.287 -0.378 0.000 0.887 25 K CB 1.433 33.884 32.500 -0.082 0.000 1.084 25 K HN 0.724 nan 8.250 nan 0.000 0.463 26 V N -0.324 119.416 119.914 -0.290 0.000 3.156 26 V HA 0.708 4.560 4.120 -0.446 0.000 0.310 26 V C -1.103 174.917 176.094 -0.123 0.000 1.234 26 V CA -0.813 61.301 62.300 -0.309 0.000 1.065 26 V CB 2.048 33.615 31.823 -0.427 0.000 1.088 26 V HN 0.735 nan 8.190 nan 0.000 0.451 27 E N 0.542 120.693 120.200 -0.082 0.000 2.320 27 E HA 0.701 4.784 4.350 -0.446 0.000 0.264 27 E C -0.196 176.367 176.600 -0.062 0.000 0.923 27 E CA -0.618 55.756 56.400 -0.044 0.000 0.796 27 E CB 2.088 31.778 29.700 -0.016 0.000 1.262 27 E HN 1.251 nan 8.360 nan 0.000 0.428 28 A N 0.118 122.909 122.820 -0.048 0.000 2.567 28 A HA 0.382 4.434 4.320 -0.446 0.000 0.240 28 A C 1.184 178.726 177.584 -0.070 0.000 1.053 28 A CA 1.241 53.238 52.037 -0.067 0.000 0.755 28 A CB -0.628 18.348 19.000 -0.040 0.000 0.978 28 A HN 0.866 nan 8.150 nan 0.000 0.507 29 G N 2.073 110.813 108.800 -0.101 0.000 2.176 29 G HA2 -0.172 3.520 3.960 -0.446 0.000 0.232 29 G HA3 -0.172 3.520 3.960 -0.446 0.000 0.232 29 G C -0.069 174.781 174.900 -0.084 0.000 0.986 29 G CA 0.335 45.384 45.100 -0.085 0.000 0.643 29 G HN 0.810 nan 8.290 nan 0.000 0.522 30 D N 0.832 121.174 120.400 -0.096 0.000 2.387 30 D HA 0.633 5.006 4.640 -0.446 0.000 0.251 30 D C 0.930 177.156 176.300 -0.123 0.000 1.141 30 D CA 0.886 54.851 54.000 -0.059 0.000 0.987 30 D CB 1.257 42.053 40.800 -0.007 0.000 1.116 30 D HN 0.438 nan 8.370 nan 0.000 0.491 31 T N -2.901 111.617 114.554 -0.061 0.000 2.912 31 T HA 0.661 4.743 4.350 -0.446 0.000 0.288 31 T C -0.551 174.128 174.700 -0.034 0.000 1.030 31 T CA -0.836 61.209 62.100 -0.091 0.000 1.020 31 T CB 1.218 70.048 68.868 -0.064 0.000 1.056 31 T HN 0.025 nan 8.240 nan 0.000 0.480 32 V N 2.250 122.136 119.914 -0.048 0.000 2.407 32 V HA 0.517 4.370 4.120 -0.446 0.000 0.291 32 V C -0.075 175.903 176.094 -0.194 0.000 1.018 32 V CA -0.872 61.357 62.300 -0.119 0.000 0.842 32 V CB 1.439 33.193 31.823 -0.115 0.000 0.996 32 V HN 0.999 nan 8.190 nan 0.000 0.426 33 K N 4.596 124.856 120.400 -0.234 0.000 2.240 33 K HA 0.569 4.621 4.320 -0.446 0.000 0.271 33 K C -1.345 175.093 176.600 -0.270 0.000 1.018 33 K CA -0.496 55.711 56.287 -0.133 0.000 0.874 33 K CB 0.749 33.224 32.500 -0.042 0.000 1.098 33 K HN 0.458 nan 8.250 nan 0.000 0.458 34 F N 4.544 124.540 119.950 0.078 0.000 2.411 34 F HA 0.209 4.471 4.527 -0.442 0.000 0.355 34 F C 0.275 176.132 175.800 0.095 0.000 1.117 34 F CA -0.718 57.344 58.000 0.104 0.000 1.139 34 F CB 1.322 40.395 39.000 0.122 0.000 1.120 34 F HN 0.156 nan 8.300 nan 0.000 0.493 35 V N 1.913 121.950 119.914 0.206 0.000 2.628 35 V HA 0.632 4.485 4.120 -0.446 0.000 0.306 35 V C -2.591 173.575 176.094 0.120 0.000 1.045 35 V CA -2.715 59.662 62.300 0.128 0.000 0.905 35 V CB 1.888 33.751 31.823 0.066 0.000 0.997 35 V HN 0.522 nan 8.190 nan 0.000 0.436 36 P HA 0.201 nan 4.420 nan 0.000 0.225 36 P C 0.799 178.130 177.300 0.051 0.000 1.813 36 P CA -0.047 63.094 63.100 0.069 0.000 1.013 36 P CB 0.297 32.017 31.700 0.033 0.000 1.961 37 T N -0.854 113.730 114.554 0.049 0.000 2.684 37 T HA -0.083 4.000 4.350 -0.446 0.000 0.267 37 T C 0.727 175.448 174.700 0.036 0.000 1.036 37 T CA 1.457 63.577 62.100 0.032 0.000 1.148 37 T CB -0.262 68.618 68.868 0.021 0.000 0.863 37 T HN 0.351 nan 8.240 nan 0.000 0.436 38 D N 0.676 121.117 120.400 0.068 0.000 2.228 38 D HA 0.405 4.778 4.640 -0.446 0.000 0.247 38 D C -0.123 176.242 176.300 0.108 0.000 0.995 38 D CA -0.501 53.555 54.000 0.094 0.000 0.903 38 D CB 1.428 42.314 40.800 0.143 0.000 1.205 38 D HN 0.148 nan 8.370 nan 0.000 0.459 39 K N -0.145 120.249 120.400 -0.011 0.000 2.138 39 K HA 0.272 4.324 4.320 -0.446 0.000 0.251 39 K C 0.282 176.677 176.600 -0.342 0.000 1.015 39 K CA -0.260 55.939 56.287 -0.147 0.000 0.917 39 K CB 0.537 32.954 32.500 -0.137 0.000 1.021 39 K HN 0.362 nan 8.250 nan 0.000 0.485 40 S N 0.110 115.414 115.700 -0.660 0.000 3.576 40 S HA -0.108 4.095 4.470 -0.446 0.000 0.294 40 S C -0.474 173.693 174.600 -0.722 0.000 1.224 40 S CA 0.541 58.153 58.200 -0.980 0.000 0.866 40 S CB -1.661 61.383 63.200 -0.260 0.000 1.017 40 S HN 0.572 nan 8.310 nan 0.000 0.597 41 H N 1.372 120.253 119.070 -0.314 0.000 2.737 41 H HA 0.777 5.074 4.556 -0.432 0.000 0.358 41 H C 0.455 175.750 175.328 -0.056 0.000 1.187 41 H CA -0.472 55.535 56.048 -0.069 0.000 1.221 41 H CB 1.286 31.023 29.762 -0.040 0.000 1.799 41 H HN 0.518 nan 8.280 nan 0.000 0.568 42 N N -0.378 118.443 118.700 0.202 0.000 2.972 42 N HA 0.527 5.000 4.740 -0.446 0.000 0.262 42 N C -1.722 173.906 175.510 0.197 0.000 1.478 42 N CA -0.766 52.380 53.050 0.160 0.000 0.841 42 N CB 1.915 40.484 38.487 0.137 0.000 1.512 42 N HN 0.606 nan 8.380 nan 0.000 0.548 43 A N -0.172 122.692 122.820 0.073 0.000 2.359 43 A HA 0.685 4.738 4.320 -0.446 0.000 0.303 43 A C -0.901 176.531 177.584 -0.253 0.000 1.066 43 A CA -0.508 51.451 52.037 -0.130 0.000 0.730 43 A CB 0.801 19.451 19.000 -0.582 0.000 1.211 43 A HN 0.843 nan 8.150 nan 0.000 0.439 44 E N 1.206 121.228 120.200 -0.297 0.000 2.392 44 E HA 0.558 4.640 4.350 -0.446 0.000 0.279 44 E C -1.007 175.336 176.600 -0.429 0.000 0.964 44 E CA -0.842 55.357 56.400 -0.334 0.000 0.777 44 E CB 1.208 30.770 29.700 -0.231 0.000 1.249 44 E HN 0.326 nan 8.360 nan 0.000 0.449 45 S N 0.644 115.988 115.700 -0.592 0.000 2.560 45 S HA 0.078 4.281 4.470 -0.446 0.000 0.284 45 S C 0.131 174.490 174.600 -0.401 0.000 1.327 45 S CA -0.538 57.236 58.200 -0.710 0.000 1.055 45 S CB 0.686 63.074 63.200 -1.354 0.000 0.868 45 S HN 0.370 nan 8.310 nan 0.000 0.506 46 V N 5.812 125.588 119.914 -0.230 0.000 2.338 46 V HA 0.120 3.972 4.120 -0.446 0.000 0.255 46 V C 1.552 177.574 176.094 -0.119 0.000 1.082 46 V CA -0.229 61.947 62.300 -0.206 0.000 0.951 46 V CB 0.135 31.836 31.823 -0.203 0.000 1.102 46 V HN 0.751 nan 8.190 nan 0.000 0.489 47 R N 2.711 123.129 120.500 -0.137 0.000 2.152 47 R HA -0.103 3.969 4.340 -0.446 0.000 0.232 47 R C 1.712 178.001 176.300 -0.018 0.000 1.117 47 R CA 0.962 57.016 56.100 -0.076 0.000 0.981 47 R CB 0.117 30.357 30.300 -0.100 0.000 0.870 47 R HN 0.703 nan 8.270 nan 0.000 0.451 48 E N 0.557 120.722 120.200 -0.059 0.000 2.268 48 E HA -0.100 3.983 4.350 -0.446 0.000 0.195 48 E C 1.477 178.005 176.600 -0.119 0.000 0.995 48 E CA 1.381 57.751 56.400 -0.050 0.000 0.836 48 E CB 0.241 29.948 29.700 0.012 0.000 0.763 48 E HN 0.250 nan 8.360 nan 0.000 0.491 49 V N -3.362 116.429 119.914 -0.205 0.000 3.477 49 V HA 0.193 4.046 4.120 -0.446 0.000 0.297 49 V C 0.378 176.429 176.094 -0.072 0.000 1.433 49 V CA -0.844 61.336 62.300 -0.200 0.000 1.052 49 V CB -0.348 31.238 31.823 -0.396 0.000 0.895 49 V HN 0.185 nan 8.190 nan 0.000 0.438 50 W N 3.224 124.410 121.300 -0.191 0.000 2.216 50 W HA 0.355 4.750 4.660 -0.443 0.000 0.326 50 W C -2.628 173.817 176.519 -0.124 0.000 1.319 50 W CA -2.007 55.249 57.345 -0.147 0.000 1.213 50 W CB 1.291 30.698 29.460 -0.087 0.000 1.171 50 W HN 0.169 nan 8.180 nan 0.000 0.557 51 P HA -0.117 nan 4.420 nan 0.000 0.261 51 P C 0.738 178.067 177.300 0.047 0.000 1.203 51 P CA 0.637 63.614 63.100 -0.205 0.000 0.767 51 P CB 0.432 31.926 31.700 -0.344 0.000 0.785 52 E N 3.632 123.882 120.200 0.084 0.000 2.209 52 E HA -0.142 3.940 4.350 -0.446 0.000 0.196 52 E C 1.695 178.381 176.600 0.143 0.000 0.993 52 E CA 1.590 58.075 56.400 0.143 0.000 0.819 52 E CB -0.506 29.242 29.700 0.080 0.000 0.745 52 E HN 0.578 nan 8.360 nan 0.000 0.477 53 G N 0.555 109.412 108.800 0.095 0.000 2.956 53 G HA2 0.092 3.785 3.960 -0.446 0.000 0.207 53 G HA3 0.092 3.785 3.960 -0.446 0.000 0.207 53 G C 0.309 175.287 174.900 0.131 0.000 1.162 53 G CA -0.032 45.122 45.100 0.089 0.000 0.796 53 G HN 0.061 nan 8.290 nan 0.000 0.527 54 V N 0.774 120.817 119.914 0.214 0.000 2.495 54 V HA 0.667 4.520 4.120 -0.446 0.000 0.298 54 V C 0.522 176.899 176.094 0.471 0.000 1.031 54 V CA -1.329 61.150 62.300 0.298 0.000 0.871 54 V CB 1.418 33.416 31.823 0.292 0.000 0.988 54 V HN 0.325 nan 8.190 nan 0.000 0.432 55 A N 7.797 130.824 122.820 0.345 0.000 2.540 55 A HA 0.478 4.531 4.320 -0.446 0.000 0.239 55 A C -2.104 175.688 177.584 0.346 0.000 1.061 55 A CA -0.440 51.758 52.037 0.268 0.000 0.758 55 A CB -0.392 18.709 19.000 0.168 0.000 0.991 55 A HN 0.629 nan 8.150 nan 0.000 0.502 56 P HA 0.405 nan 4.420 nan 0.000 0.276 56 P C -0.755 176.368 177.300 -0.295 0.000 1.261 56 P CA -0.380 62.453 63.100 -0.444 0.000 0.800 56 P CB 0.712 32.121 31.700 -0.486 0.000 1.066 57 V N 1.119 120.725 119.914 -0.513 0.000 2.513 57 V HA 0.474 4.326 4.120 -0.446 0.000 0.299 57 V C 0.180 176.096 176.094 -0.296 0.000 1.035 57 V CA -0.291 61.850 62.300 -0.265 0.000 0.889 57 V CB 1.292 32.993 31.823 -0.204 0.000 0.988 57 V HN 0.528 nan 8.190 nan 0.000 0.440 58 K N 3.082 123.384 120.400 -0.165 0.000 2.740 58 K HA 0.537 4.589 4.320 -0.446 0.000 0.246 58 K C -0.044 176.515 176.600 -0.067 0.000 1.021 58 K CA -0.325 55.878 56.287 -0.141 0.000 1.021 58 K CB 1.224 33.648 32.500 -0.128 0.000 1.233 58 K HN 0.912 nan 8.250 nan 0.000 0.497 59 G N 1.473 110.239 108.800 -0.055 0.000 2.476 59 G HA2 0.451 4.144 3.960 -0.446 0.000 0.269 59 G HA3 0.451 4.144 3.960 -0.446 0.000 0.269 59 G C 0.101 175.022 174.900 0.034 0.000 1.195 59 G CA -0.521 44.582 45.100 0.005 0.000 0.843 59 G HN 0.575 nan 8.290 nan 0.000 0.545 60 G N -0.744 108.089 108.800 0.056 0.000 2.606 60 G HA2 0.399 4.092 3.960 -0.446 0.000 0.252 60 G HA3 0.399 4.092 3.960 -0.446 0.000 0.252 60 G C -0.457 174.528 174.900 0.141 0.000 1.206 60 G CA -0.614 44.540 45.100 0.091 0.000 0.861 60 G HN 0.513 nan 8.290 nan 0.000 0.561 61 F N 0.962 120.913 119.950 0.002 0.000 2.538 61 F HA 0.298 4.514 4.527 -0.518 0.000 0.371 61 F C 1.322 177.134 175.800 0.019 0.000 1.087 61 F CA 0.656 58.658 58.000 0.004 0.000 1.250 61 F CB 0.646 39.633 39.000 -0.021 0.000 1.110 61 F HN 0.585 nan 8.300 nan 0.000 0.570 62 S N 1.492 116.950 115.700 -0.403 0.000 3.476 62 S HA -0.199 4.004 4.470 -0.446 0.000 0.309 62 S C -0.238 174.317 174.600 -0.076 0.000 1.222 62 S CA 1.024 59.052 58.200 -0.287 0.000 0.922 62 S CB -1.673 61.325 63.200 -0.337 0.000 1.023 62 S HN 0.625 nan 8.310 nan 0.000 0.591 63 K N 0.862 121.257 120.400 -0.007 0.000 2.267 63 K HA 0.525 4.578 4.320 -0.446 0.000 0.246 63 K C -0.046 176.596 176.600 0.069 0.000 0.954 63 K CA -0.979 55.329 56.287 0.034 0.000 0.824 63 K CB 1.722 34.251 32.500 0.048 0.000 1.167 63 K HN 0.394 nan 8.250 nan 0.000 0.431 64 E N 0.965 121.210 120.200 0.075 0.000 2.398 64 E HA 0.222 4.304 4.350 -0.446 0.000 0.263 64 E C -1.084 175.588 176.600 0.120 0.000 1.046 64 E CA 0.005 56.469 56.400 0.107 0.000 0.908 64 E CB 1.236 30.984 29.700 0.080 0.000 0.963 64 E HN 0.332 nan 8.360 nan 0.000 0.431 65 V N 4.053 124.075 119.914 0.181 0.000 3.012 65 V HA 0.378 4.230 4.120 -0.446 0.000 0.307 65 V C -1.281 174.976 176.094 0.272 0.000 1.166 65 V CA -0.714 61.692 62.300 0.176 0.000 0.974 65 V CB 2.356 34.254 31.823 0.126 0.000 1.040 65 V HN 0.488 nan 8.190 nan 0.000 0.428 66 V N 5.639 125.680 119.914 0.212 0.000 2.581 66 V HA 0.537 4.389 4.120 -0.446 0.000 0.303 66 V C -0.695 175.579 176.094 0.301 0.000 1.041 66 V CA -0.582 61.850 62.300 0.222 0.000 0.907 66 V CB 1.662 33.545 31.823 0.099 0.000 0.994 66 V HN 0.746 nan 8.190 nan 0.000 0.442 67 F N 4.239 124.304 119.950 0.192 0.000 2.404 67 F HA 0.500 4.762 4.527 -0.443 0.000 0.354 67 F C 0.250 176.068 175.800 0.030 0.000 1.122 67 F CA -1.165 56.921 58.000 0.143 0.000 1.080 67 F CB 0.851 39.995 39.000 0.240 0.000 1.131 67 F HN 0.558 nan 8.300 nan 0.000 0.471 68 N N 5.098 123.507 118.700 -0.485 0.000 2.415 68 N HA 0.469 4.942 4.740 -0.446 0.000 0.246 68 N C -0.672 174.206 175.510 -1.054 0.000 1.078 68 N CA -0.496 52.221 53.050 -0.555 0.000 0.942 68 N CB 1.023 39.362 38.487 -0.246 0.000 1.140 68 N HN 0.708 nan 8.380 nan 0.000 0.501 69 A N 2.277 124.485 122.820 -1.021 0.000 2.444 69 A HA 0.113 4.166 4.320 -0.446 0.000 0.273 69 A C 0.647 177.976 177.584 -0.425 0.000 1.136 69 A CA 0.125 51.636 52.037 -0.877 0.000 0.799 69 A CB 0.325 19.025 19.000 -0.500 0.000 1.081 69 A HN 0.689 nan 8.150 nan 0.000 0.509 70 E N 1.778 121.789 120.200 -0.316 0.000 3.203 70 E HA 0.099 4.181 4.350 -0.446 0.000 0.200 70 E C 0.159 176.730 176.600 -0.048 0.000 1.089 70 E CA 0.297 56.610 56.400 -0.144 0.000 1.430 70 E CB -0.048 29.583 29.700 -0.115 0.000 1.328 70 E HN 0.697 nan 8.360 nan 0.000 0.580 71 K N 2.144 122.554 120.400 0.018 0.000 2.183 71 K HA 0.189 4.242 4.320 -0.446 0.000 0.274 71 K C -0.305 176.382 176.600 0.145 0.000 1.009 71 K CA -0.116 56.220 56.287 0.081 0.000 0.888 71 K CB 1.054 33.619 32.500 0.109 0.000 1.078 71 K HN -0.110 nan 8.250 nan 0.000 0.459 72 E N 1.401 121.650 120.200 0.082 0.000 2.415 72 E HA 0.240 4.323 4.350 -0.446 0.000 0.262 72 E C 0.224 176.864 176.600 0.068 0.000 1.038 72 E CA 0.588 57.039 56.400 0.085 0.000 0.921 72 E CB 0.806 30.526 29.700 0.034 0.000 0.950 72 E HN 0.860 nan 8.360 nan 0.000 0.438 73 G N 0.957 109.794 108.800 0.062 0.000 2.357 73 G HA2 0.050 3.743 3.960 -0.446 0.000 0.289 73 G HA3 0.050 3.743 3.960 -0.446 0.000 0.289 73 G C -1.622 173.190 174.900 -0.146 0.000 1.302 73 G CA -1.128 43.902 45.100 -0.117 0.000 0.936 73 G HN 0.338 nan 8.290 nan 0.000 0.513 74 L N 0.189 121.197 121.223 -0.358 0.000 2.296 74 L HA 0.646 4.719 4.340 -0.446 0.000 0.286 74 L C -1.089 175.420 176.870 -0.601 0.000 1.023 74 L CA -0.776 53.907 54.840 -0.261 0.000 0.812 74 L CB 1.557 43.542 42.059 -0.124 0.000 1.223 74 L HN 0.530 nan 8.230 nan 0.000 0.421 75 Y N 2.349 122.488 120.300 -0.269 0.000 2.326 75 Y HA 0.438 4.720 4.550 -0.448 0.000 0.331 75 Y C -0.192 175.601 175.900 -0.178 0.000 0.962 75 Y CA -0.870 56.951 58.100 -0.464 0.000 1.167 75 Y CB 1.906 39.871 38.460 -0.826 0.000 1.148 75 Y HN 0.155 nan 8.280 nan 0.000 0.463 76 V N 5.834 125.789 119.914 0.068 0.000 2.407 76 V HA 0.435 4.287 4.120 -0.446 0.000 0.278 76 V C -0.322 175.823 176.094 0.085 0.000 1.037 76 V CA -0.596 61.749 62.300 0.075 0.000 0.900 76 V CB 0.974 32.818 31.823 0.036 0.000 0.983 76 V HN 0.515 nan 8.190 nan 0.000 0.459 77 L N 5.342 126.517 121.223 -0.079 0.000 2.341 77 L HA 0.725 4.798 4.340 -0.446 0.000 0.267 77 L C -0.104 176.618 176.870 -0.246 0.000 1.009 77 L CA -0.402 54.279 54.840 -0.264 0.000 0.819 77 L CB 1.980 43.720 42.059 -0.533 0.000 1.323 77 L HN 0.762 nan 8.230 nan 0.000 0.425 78 K N 0.001 120.260 120.400 -0.234 0.000 2.400 78 K HA 0.726 4.779 4.320 -0.446 0.000 0.246 78 K C -1.259 175.448 176.600 0.177 0.000 0.995 78 K CA -0.767 55.494 56.287 -0.044 0.000 0.840 78 K CB 1.838 33.984 32.500 -0.590 0.000 1.293 78 K HN 0.529 nan 8.250 nan 0.000 0.445 79 C N 1.804 121.316 119.300 0.353 0.000 2.285 79 C HA 0.592 4.784 4.460 -0.446 0.000 0.335 79 C C 1.679 176.750 174.990 0.136 0.000 1.267 79 C CA -0.025 59.137 59.018 0.239 0.000 1.762 79 C CB -0.462 27.391 27.740 0.189 0.000 2.365 79 C HN 0.940 nan 8.230 nan 0.000 0.527 80 A N 7.522 130.378 122.820 0.060 0.000 1.865 80 A HA -0.006 4.046 4.320 -0.446 0.000 0.217 80 A C 0.120 177.716 177.584 0.020 0.000 1.191 80 A CA 1.972 54.023 52.037 0.023 0.000 0.623 80 A CB -1.590 17.405 19.000 -0.009 0.000 0.826 80 A HN 0.843 nan 8.150 nan 0.000 0.444 81 P HA -0.100 nan 4.420 nan 0.000 0.223 81 P C 0.160 177.351 177.300 -0.182 0.000 1.151 81 P CA 1.359 64.332 63.100 -0.211 0.000 0.787 81 P CB -0.313 31.139 31.700 -0.412 0.000 0.788 82 H N -3.580 115.586 119.070 0.159 0.000 2.592 82 H HA 0.124 4.715 4.556 0.059 0.000 0.279 82 H C 1.410 176.859 175.328 0.202 0.000 1.089 82 H CA -0.455 55.683 56.048 0.151 0.000 1.150 82 H CB -0.026 29.822 29.762 0.143 0.000 1.575 82 H HN -0.067 nan 8.280 nan 0.000 0.547 83 Y N 1.653 122.047 120.300 0.157 0.000 2.128 83 Y HA -0.138 4.131 4.550 -0.467 0.000 0.284 83 Y C 2.380 178.353 175.900 0.122 0.000 1.154 83 Y CA 1.861 60.048 58.100 0.145 0.000 1.149 83 Y CB -0.647 37.884 38.460 0.119 0.000 0.976 83 Y HN 0.226 nan 8.280 nan 0.000 0.505 84 G N -0.647 108.192 108.800 0.065 0.000 2.559 84 G HA2 -0.195 3.498 3.960 -0.446 0.000 0.216 84 G HA3 -0.195 3.498 3.960 -0.446 0.000 0.216 84 G C 1.176 176.075 174.900 -0.000 0.000 1.126 84 G CA 0.793 45.859 45.100 -0.056 0.000 0.778 84 G HN 0.426 nan 8.290 nan 0.000 0.543 85 M N 0.141 119.787 119.600 0.077 0.000 2.494 85 M HA 0.350 4.563 4.480 -0.446 0.000 0.232 85 M C 1.614 177.949 176.300 0.059 0.000 1.137 85 M CA 0.818 56.159 55.300 0.067 0.000 1.012 85 M CB 0.804 33.464 32.600 0.100 0.000 1.567 85 M HN 0.211 nan 8.290 nan 0.000 0.486 86 G N 0.668 109.511 108.800 0.072 0.000 2.163 86 G HA2 -0.240 3.452 3.960 -0.446 0.000 0.213 86 G HA3 -0.240 3.452 3.960 -0.446 0.000 0.213 86 G C 0.154 175.156 174.900 0.170 0.000 0.991 86 G CA -0.281 44.871 45.100 0.086 0.000 0.653 86 G HN 0.442 nan 8.290 nan 0.000 0.518 87 M N 1.705 121.442 119.600 0.228 0.000 2.497 87 M HA 0.641 4.854 4.480 -0.446 0.000 0.336 87 M C -0.324 176.285 176.300 0.516 0.000 1.378 87 M CA -0.335 55.099 55.300 0.222 0.000 1.375 87 M CB 0.665 33.305 32.600 0.066 0.000 1.337 87 M HN 0.238 nan 8.290 nan 0.000 0.461 88 V N 4.799 125.058 119.914 0.575 0.000 2.971 88 V HA 0.821 4.674 4.120 -0.446 0.000 0.309 88 V C -1.930 174.410 176.094 0.410 0.000 1.130 88 V CA -0.550 62.061 62.300 0.517 0.000 0.964 88 V CB 2.634 34.741 31.823 0.473 0.000 1.029 88 V HN 0.471 nan 8.190 nan 0.000 0.427 89 V N 6.467 126.449 119.914 0.115 0.000 2.971 89 V HA 0.750 4.603 4.120 -0.446 0.000 0.309 89 V C -1.798 174.320 176.094 0.040 0.000 1.130 89 V CA -0.639 61.675 62.300 0.023 0.000 0.964 89 V CB 2.071 33.717 31.823 -0.295 0.000 1.029 89 V HN 0.987 nan 8.190 nan 0.000 0.427 90 L N 6.405 127.697 121.223 0.116 0.000 2.343 90 L HA 0.758 4.830 4.340 -0.446 0.000 0.278 90 L C -0.990 175.899 176.870 0.033 0.000 0.996 90 L CA -0.066 54.859 54.840 0.142 0.000 0.831 90 L CB 1.792 44.027 42.059 0.293 0.000 1.232 90 L HN 0.499 nan 8.230 nan 0.000 0.413 91 V N 5.020 124.937 119.914 0.004 0.000 2.398 91 V HA 0.447 4.299 4.120 -0.446 0.000 0.286 91 V C -0.166 175.944 176.094 0.026 0.000 1.026 91 V CA -0.533 61.727 62.300 -0.067 0.000 0.868 91 V CB 1.411 33.242 31.823 0.013 0.000 0.982 91 V HN 0.811 nan 8.190 nan 0.000 0.443 92 Q N 3.758 123.504 119.800 -0.090 0.000 2.314 92 Q HA 0.551 4.624 4.340 -0.446 0.000 0.259 92 Q C -1.438 174.585 176.000 0.038 0.000 0.951 92 Q CA -0.470 55.363 55.803 0.049 0.000 0.909 92 Q CB 1.826 30.644 28.738 0.133 0.000 1.236 92 Q HN 0.622 nan 8.270 nan 0.000 0.444 93 V N 5.326 125.320 119.914 0.134 0.000 2.318 93 V HA 0.468 4.321 4.120 -0.446 0.000 0.271 93 V C 0.989 177.121 176.094 0.064 0.000 1.030 93 V CA 0.405 62.758 62.300 0.089 0.000 0.844 93 V CB 0.104 32.021 31.823 0.157 0.000 1.015 93 V HN 1.112 nan 8.190 nan 0.000 0.460 94 G N 5.994 114.810 108.800 0.027 0.000 2.596 94 G HA2 -0.282 3.411 3.960 -0.446 0.000 0.295 94 G HA3 -0.282 3.411 3.960 -0.446 0.000 0.295 94 G C 0.154 175.076 174.900 0.037 0.000 1.240 94 G CA 0.189 45.305 45.100 0.027 0.000 0.985 94 G HN 0.667 nan 8.290 nan 0.000 0.555 95 K N 2.807 123.223 120.400 0.027 0.000 2.350 95 K HA 0.329 4.381 4.320 -0.446 0.000 0.279 95 K C -1.941 174.669 176.600 0.017 0.000 1.027 95 K CA -0.671 55.629 56.287 0.022 0.000 0.969 95 K CB 1.143 33.650 32.500 0.011 0.000 0.954 95 K HN 0.285 nan 8.250 nan 0.000 0.474 96 P HA -0.008 nan 4.420 nan 0.000 0.220 96 P C 0.838 178.123 177.300 -0.025 0.000 1.806 96 P CA -0.110 62.991 63.100 0.002 0.000 0.976 96 P CB -0.134 31.580 31.700 0.024 0.000 1.952 97 V N -0.479 119.413 119.914 -0.038 0.000 2.594 97 V HA -0.160 3.693 4.120 -0.446 0.000 0.253 97 V C 1.378 177.438 176.094 -0.057 0.000 1.069 97 V CA 1.855 64.130 62.300 -0.041 0.000 1.082 97 V CB -1.478 30.320 31.823 -0.041 0.000 0.680 97 V HN 0.298 nan 8.190 nan 0.000 0.469 98 N N 0.390 119.036 118.700 -0.089 0.000 2.320 98 N HA 0.087 4.560 4.740 -0.446 0.000 0.237 98 N C 1.128 176.592 175.510 -0.077 0.000 1.129 98 N CA 0.139 53.130 53.050 -0.099 0.000 0.854 98 N CB 0.509 38.898 38.487 -0.164 0.000 1.083 98 N HN 0.458 nan 8.380 nan 0.000 0.504 99 L N 1.123 122.317 121.223 -0.049 0.000 2.043 99 L HA -0.160 3.913 4.340 -0.446 0.000 0.212 99 L C 1.107 177.968 176.870 -0.016 0.000 1.075 99 L CA 1.962 56.786 54.840 -0.027 0.000 0.752 99 L CB -0.627 41.423 42.059 -0.014 0.000 0.891 99 L HN 0.022 nan 8.230 nan 0.000 0.432 100 D N -0.864 119.526 120.400 -0.017 0.000 2.149 100 D HA -0.261 4.111 4.640 -0.446 0.000 0.198 100 D C 2.056 178.357 176.300 0.002 0.000 0.990 100 D CA 1.437 55.434 54.000 -0.005 0.000 0.839 100 D CB -0.124 40.672 40.800 -0.006 0.000 0.948 100 D HN 0.619 nan 8.370 nan 0.000 0.460 101 Q N -0.019 119.771 119.800 -0.016 0.000 2.084 101 Q HA -0.151 3.921 4.340 -0.446 0.000 0.202 101 Q C 1.856 177.860 176.000 0.007 0.000 0.978 101 Q CA 1.097 56.890 55.803 -0.017 0.000 0.844 101 Q CB 0.119 28.819 28.738 -0.063 0.000 0.898 101 Q HN 0.158 nan 8.270 nan 0.000 0.426 102 I N 1.573 122.140 120.570 -0.004 0.000 2.333 102 I HA -0.207 3.696 4.170 -0.446 0.000 0.246 102 I C 2.347 178.523 176.117 0.099 0.000 1.106 102 I CA 1.600 62.919 61.300 0.033 0.000 1.411 102 I CB -1.239 36.763 38.000 0.004 0.000 1.082 102 I HN 0.360 nan 8.210 nan 0.000 0.420 103 K N 0.696 121.133 120.400 0.062 0.000 2.288 103 K HA -0.078 3.975 4.320 -0.446 0.000 0.201 103 K C 1.331 177.973 176.600 0.069 0.000 1.048 103 K CA 0.985 57.308 56.287 0.060 0.000 0.956 103 K CB -0.067 32.450 32.500 0.028 0.000 0.746 103 K HN 0.166 nan 8.250 nan 0.000 0.461 104 E N 0.528 120.776 120.200 0.080 0.000 2.435 104 E HA -0.040 4.043 4.350 -0.446 0.000 0.195 104 E C -0.186 176.482 176.600 0.114 0.000 1.029 104 E CA 0.073 56.517 56.400 0.074 0.000 0.865 104 E CB -0.095 29.640 29.700 0.058 0.000 0.833 104 E HN 0.394 nan 8.360 nan 0.000 0.510 105 Y N 1.627 121.939 120.300 0.020 0.000 2.397 105 Y HA 0.251 4.531 4.550 -0.451 0.000 0.335 105 Y C 0.304 176.224 175.900 0.033 0.000 1.213 105 Y CA 0.082 58.202 58.100 0.033 0.000 1.391 105 Y CB 0.497 38.986 38.460 0.047 0.000 1.293 105 Y HN -0.219 nan 8.280 nan 0.000 0.557 106 K N 4.678 124.670 120.400 -0.679 0.000 2.367 106 K HA 0.780 4.833 4.320 -0.446 0.000 0.263 106 K C -0.483 175.580 176.600 -0.895 0.000 1.000 106 K CA -0.223 55.722 56.287 -0.568 0.000 0.891 106 K CB 0.551 32.870 32.500 -0.301 0.000 1.117 106 K HN 1.024 nan 8.250 nan 0.000 0.443 107 A N 1.596 124.096 122.820 -0.534 0.000 2.346 107 A HA 0.574 4.627 4.320 -0.446 0.000 0.252 107 A C 0.655 178.042 177.584 -0.328 0.000 1.089 107 A CA -0.031 51.847 52.037 -0.265 0.000 0.797 107 A CB 0.037 19.085 19.000 0.081 0.000 1.047 107 A HN 0.722 nan 8.150 nan 0.000 0.494 108 T N 1.441 115.700 114.554 -0.493 0.000 2.901 108 T HA 0.475 4.557 4.350 -0.446 0.000 0.301 108 T C 1.340 175.831 174.700 -0.349 0.000 1.012 108 T CA 0.827 62.685 62.100 -0.403 0.000 1.135 108 T CB 0.459 69.086 68.868 -0.402 0.000 0.936 108 T HN 1.958 nan 8.240 nan 0.000 0.539 109 G N 2.382 111.067 108.800 -0.191 0.000 2.634 109 G HA2 -0.293 3.399 3.960 -0.446 0.000 0.309 109 G HA3 -0.293 3.399 3.960 -0.446 0.000 0.309 109 G C 0.931 175.761 174.900 -0.115 0.000 1.265 109 G CA 0.430 45.454 45.100 -0.127 0.000 0.998 109 G HN 0.709 nan 8.290 nan 0.000 0.551 110 L N 1.503 122.677 121.223 -0.081 0.000 2.456 110 L HA 0.161 4.234 4.340 -0.446 0.000 0.224 110 L C 3.249 180.092 176.870 -0.045 0.000 1.148 110 L CA 1.209 56.022 54.840 -0.046 0.000 0.825 110 L CB -0.583 41.467 42.059 -0.015 0.000 0.937 110 L HN 0.693 nan 8.230 nan 0.000 0.450 111 A N 0.220 122.977 122.820 -0.106 0.000 2.067 111 A HA -0.199 3.853 4.320 -0.446 0.000 0.219 111 A C 2.406 179.972 177.584 -0.030 0.000 1.158 111 A CA 1.353 53.351 52.037 -0.065 0.000 0.661 111 A CB -0.277 18.575 19.000 -0.247 0.000 0.801 111 A HN 0.353 nan 8.150 nan 0.000 0.452 112 K N 0.317 120.669 120.400 -0.080 0.000 2.009 112 K HA -0.218 3.835 4.320 -0.446 0.000 0.210 112 K C 2.154 178.751 176.600 -0.006 0.000 1.049 112 K CA 1.944 58.200 56.287 -0.052 0.000 0.929 112 K CB -0.224 32.224 32.500 -0.088 0.000 0.714 112 K HN 0.427 nan 8.250 nan 0.000 0.440 113 K N 0.288 120.684 120.400 -0.007 0.000 2.097 113 K HA -0.117 3.936 4.320 -0.446 0.000 0.205 113 K C 2.186 178.806 176.600 0.032 0.000 1.050 113 K CA 1.045 57.337 56.287 0.008 0.000 0.938 113 K CB 0.046 32.548 32.500 0.002 0.000 0.718 113 K HN 0.097 nan 8.250 nan 0.000 0.442 114 R N 0.478 121.007 120.500 0.049 0.000 2.066 114 R HA -0.130 3.943 4.340 -0.446 0.000 0.232 114 R C 2.417 178.780 176.300 0.106 0.000 1.131 114 R CA 1.172 57.321 56.100 0.082 0.000 0.955 114 R CB -0.646 29.718 30.300 0.106 0.000 0.851 114 R HN 0.234 nan 8.270 nan 0.000 0.432 115 L N 1.819 123.116 121.223 0.123 0.000 2.046 115 L HA -0.155 3.918 4.340 -0.446 0.000 0.208 115 L C 1.357 178.288 176.870 0.100 0.000 1.077 115 L CA 1.939 56.867 54.840 0.147 0.000 0.747 115 L CB -0.560 41.618 42.059 0.198 0.000 0.896 115 L HN 0.019 nan 8.230 nan 0.000 0.432 116 D N -0.276 120.165 120.400 0.068 0.000 2.149 116 D HA -0.134 4.239 4.640 -0.446 0.000 0.198 116 D C 2.150 178.461 176.300 0.019 0.000 0.990 116 D CA 1.400 55.422 54.000 0.037 0.000 0.839 116 D CB -0.577 40.235 40.800 0.020 0.000 0.948 116 D HN 0.516 nan 8.370 nan 0.000 0.460 117 G N 0.543 109.358 108.800 0.025 0.000 2.432 117 G HA2 -0.251 3.441 3.960 -0.446 0.000 0.219 117 G HA3 -0.251 3.441 3.960 -0.446 0.000 0.219 117 G C 1.504 176.398 174.900 -0.010 0.000 1.135 117 G CA 0.558 45.663 45.100 0.009 0.000 0.767 117 G HN 0.305 nan 8.290 nan 0.000 0.550 118 E N 0.067 120.285 120.200 0.031 0.000 2.072 118 E HA -0.004 4.079 4.350 -0.446 0.000 0.190 118 E C 2.443 178.981 176.600 -0.105 0.000 0.982 118 E CA 0.500 56.916 56.400 0.026 0.000 0.803 118 E CB -0.134 29.676 29.700 0.183 0.000 0.755 118 E HN 0.460 nan 8.360 nan 0.000 0.453 119 I N 1.443 121.998 120.570 -0.025 0.000 2.361 119 I HA -0.260 3.642 4.170 -0.446 0.000 0.251 119 I C 2.478 178.524 176.117 -0.119 0.000 1.133 119 I CA 0.790 62.062 61.300 -0.047 0.000 1.413 119 I CB -0.340 37.666 38.000 0.010 0.000 1.073 119 I HN 0.083 nan 8.210 nan 0.000 0.424 120 A N 0.860 123.614 122.820 -0.109 0.000 2.084 120 A HA -0.222 3.831 4.320 -0.446 0.000 0.221 120 A C 2.196 179.668 177.584 -0.186 0.000 1.161 120 A CA 1.609 53.578 52.037 -0.114 0.000 0.653 120 A CB -0.437 18.516 19.000 -0.078 0.000 0.802 120 A HN 0.421 nan 8.150 nan 0.000 0.457 121 K N -0.552 119.640 120.400 -0.348 0.000 2.400 121 K HA 0.174 4.227 4.320 -0.446 0.000 0.194 121 K C -0.131 176.176 176.600 -0.488 0.000 1.033 121 K CA -0.095 55.902 56.287 -0.483 0.000 1.021 121 K CB 0.225 32.236 32.500 -0.814 0.000 0.808 121 K HN 0.262 nan 8.250 nan 0.000 0.505 122 V N 2.742 122.423 119.914 -0.388 0.000 2.529 122 V HA -0.006 3.846 4.120 -0.446 0.000 0.292 122 V C 0.124 176.177 176.094 -0.070 0.000 1.028 122 V CA 0.043 62.243 62.300 -0.167 0.000 1.074 122 V CB 0.880 32.668 31.823 -0.059 0.000 0.958 122 V HN -0.100 nan 8.190 nan 0.000 0.481 123 V N 5.128 125.037 119.914 -0.008 0.000 2.513 123 V HA 0.385 4.237 4.120 -0.446 0.000 0.299 123 V C 0.100 176.209 176.094 0.025 0.000 1.035 123 V CA -0.833 61.470 62.300 0.005 0.000 0.889 123 V CB 1.813 33.644 31.823 0.014 0.000 0.988 123 V HN 0.874 nan 8.190 nan 0.000 0.440 124 Q N 0.000 119.808 119.800 0.014 0.000 2.315 124 Q HA 0.000 4.073 4.340 -0.446 0.000 0.214 124 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 124 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481