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 2aw7_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.145 176.300 -0.259 0.000 0.893 12 R CA 0.000 55.778 56.100 -0.537 0.000 0.921 12 R CB 0.000 29.645 30.300 -1.091 0.000 0.687 13 K N 0.796 121.112 120.400 -0.141 0.000 2.582 13 K HA 0.258 4.578 4.320 0.000 0.000 0.204 13 K C -1.093 175.561 176.600 0.090 0.000 1.221 13 K CA -0.177 56.122 56.287 0.019 0.000 1.048 13 K CB 1.394 33.942 32.500 0.080 0.000 1.011 13 K HN -0.008 nan 8.250 nan 0.000 0.597 14 Q N -0.834 119.042 119.800 0.125 0.000 3.232 14 Q HA -0.173 4.167 4.340 0.000 0.000 0.025 14 Q C 0.042 176.132 176.000 0.151 0.000 1.708 14 Q CA 0.835 56.720 55.803 0.136 0.000 0.241 14 Q CB -0.532 28.248 28.738 0.070 0.000 0.584 14 Q HN 0.059 nan 8.270 nan 0.000 0.322 15 V N -0.013 119.984 119.914 0.138 0.000 4.454 15 V HA 0.296 4.416 4.120 0.000 0.000 0.159 15 V C 0.271 176.405 176.094 0.067 0.000 1.262 15 V CA 0.357 62.710 62.300 0.089 0.000 1.223 15 V CB 0.823 32.681 31.823 0.058 0.000 1.452 15 V HN 1.051 nan 8.190 nan 0.000 0.595 16 S N 2.055 117.803 115.700 0.080 0.000 3.667 16 S HA -0.198 4.272 4.470 0.000 0.000 0.405 16 S C 0.142 174.773 174.600 0.052 0.000 0.913 16 S CA 1.439 59.687 58.200 0.080 0.000 1.288 16 S CB -1.081 62.160 63.200 0.069 0.000 0.905 16 S HN 1.156 nan 8.310 nan 0.000 0.550 17 D N -2.258 118.161 120.400 0.032 0.000 2.649 17 D HA 0.168 4.808 4.640 0.000 0.000 0.507 17 D C 0.601 176.886 176.300 -0.025 0.000 1.091 17 D CA 0.173 54.178 54.000 0.007 0.000 1.076 17 D CB -0.989 39.815 40.800 0.007 0.000 1.647 17 D HN 0.633 nan 8.370 nan 0.000 0.356 18 G N 0.795 109.570 108.800 -0.041 0.000 2.664 18 G HA2 0.437 4.397 3.960 0.000 0.000 0.242 18 G HA3 0.437 4.397 3.960 0.000 0.000 0.242 18 G C 0.595 175.420 174.900 -0.126 0.000 1.225 18 G CA 0.082 45.131 45.100 -0.085 0.000 0.849 18 G HN 0.693 nan 8.290 nan 0.000 0.581 19 V N -1.375 118.436 119.914 -0.171 0.000 3.336 19 V HA 0.857 4.977 4.120 0.000 0.000 0.314 19 V C 0.471 176.380 176.094 -0.308 0.000 1.088 19 V CA -0.527 61.619 62.300 -0.256 0.000 1.033 19 V CB 1.629 33.231 31.823 -0.367 0.000 1.181 19 V HN 1.398 nan 8.190 nan 0.000 0.449 20 A N 0.783 123.403 122.820 -0.333 0.000 2.664 20 A HA 0.504 4.824 4.320 0.000 0.000 0.338 20 A C -0.269 177.177 177.584 -0.230 0.000 1.280 20 A CA -0.537 51.343 52.037 -0.262 0.000 0.809 20 A CB -0.505 18.363 19.000 -0.219 0.000 1.114 20 A HN 0.921 nan 8.150 nan 0.000 0.479 21 H N 2.511 121.545 119.070 -0.061 0.000 3.015 21 H HA 0.196 4.752 4.556 0.000 0.000 0.268 21 H C -0.441 174.877 175.328 -0.018 0.000 1.113 21 H CA 0.421 56.449 56.048 -0.034 0.000 1.479 21 H CB 0.537 30.282 29.762 -0.028 0.000 1.493 21 H HN 0.511 nan 8.280 nan 0.000 0.486 22 I N 4.218 124.840 120.570 0.087 0.000 2.347 22 I HA -0.007 4.163 4.170 0.000 0.000 0.283 22 I C 0.390 176.540 176.117 0.054 0.000 1.058 22 I CA -0.451 60.876 61.300 0.044 0.000 1.202 22 I CB 0.304 38.294 38.000 -0.017 0.000 1.386 22 I HN 0.509 nan 8.210 nan 0.000 0.475 23 H N 6.454 125.514 119.070 -0.017 0.000 2.914 23 H HA 0.592 5.148 4.556 0.000 0.000 0.264 23 H C -0.391 174.903 175.328 -0.056 0.000 1.433 23 H CA -0.397 55.626 56.048 -0.042 0.000 1.342 23 H CB 0.462 30.193 29.762 -0.052 0.000 1.582 23 H HN 0.628 nan 8.280 nan 0.000 0.525 24 A N 4.118 126.750 122.820 -0.313 0.000 2.271 24 A HA 0.549 4.869 4.320 0.000 0.000 0.317 24 A C -0.169 177.177 177.584 -0.397 0.000 1.245 24 A CA -0.300 51.568 52.037 -0.281 0.000 0.857 24 A CB 0.508 19.403 19.000 -0.175 0.000 1.175 24 A HN 0.745 nan 8.150 nan 0.000 0.512 25 S N 1.101 116.595 115.700 -0.343 0.000 2.776 25 S HA 0.666 5.136 4.470 0.000 0.000 0.306 25 S C 0.256 174.720 174.600 -0.226 0.000 1.114 25 S CA -0.465 57.537 58.200 -0.330 0.000 0.973 25 S CB 0.125 63.204 63.200 -0.201 0.000 1.250 25 S HN 0.385 nan 8.310 nan 0.000 0.549 26 F N 1.407 121.326 119.950 -0.052 0.000 2.546 26 F HA 0.113 4.640 4.527 0.000 0.000 0.298 26 F C 2.065 177.859 175.800 -0.010 0.000 1.120 26 F CA 0.680 58.664 58.000 -0.025 0.000 1.456 26 F CB -0.469 38.522 39.000 -0.016 0.000 1.088 26 F HN 0.488 nan 8.300 nan 0.000 0.572 27 N N -1.558 117.226 118.700 0.140 0.000 2.782 27 N HA 0.030 4.770 4.740 0.000 0.000 0.244 27 N C 0.199 175.743 175.510 0.057 0.000 1.029 27 N CA 0.172 53.282 53.050 0.100 0.000 0.999 27 N CB 0.156 38.699 38.487 0.094 0.000 1.634 27 N HN 0.166 nan 8.380 nan 0.000 0.478 28 N N -0.184 118.538 118.700 0.036 0.000 2.471 28 N HA 0.358 5.098 4.740 0.000 0.000 0.288 28 N C -1.407 174.095 175.510 -0.014 0.000 1.220 28 N CA -0.013 53.050 53.050 0.021 0.000 0.893 28 N CB 1.748 40.264 38.487 0.048 0.000 1.256 28 N HN -0.139 nan 8.380 nan 0.000 0.534 29 T N 1.372 115.917 114.554 -0.015 0.000 3.011 29 T HA 0.368 4.718 4.350 0.000 0.000 0.303 29 T C -0.763 173.951 174.700 0.024 0.000 0.997 29 T CA -0.444 61.640 62.100 -0.027 0.000 1.007 29 T CB 0.609 69.433 68.868 -0.072 0.000 1.017 29 T HN 0.489 nan 8.240 nan 0.000 0.443 30 I N 1.310 121.930 120.570 0.084 0.000 2.433 30 I HA 0.844 5.014 4.170 0.000 0.000 0.292 30 I C -0.689 175.491 176.117 0.105 0.000 1.001 30 I CA -1.043 60.325 61.300 0.113 0.000 1.119 30 I CB 1.615 39.675 38.000 0.099 0.000 1.289 30 I HN 0.321 nan 8.210 nan 0.000 0.438 31 V N 3.282 123.262 119.914 0.109 0.000 2.384 31 V HA 0.682 4.802 4.120 0.000 0.000 0.287 31 V C 0.086 176.254 176.094 0.123 0.000 1.020 31 V CA -0.277 62.069 62.300 0.077 0.000 0.850 31 V CB 0.889 32.722 31.823 0.016 0.000 0.987 31 V HN 0.878 nan 8.190 nan 0.000 0.436 32 T N 6.066 120.688 114.554 0.113 0.000 2.879 32 T HA 0.573 4.923 4.350 0.000 0.000 0.290 32 T C -0.501 174.245 174.700 0.076 0.000 0.993 32 T CA -0.306 61.875 62.100 0.135 0.000 0.975 32 T CB 1.334 70.285 68.868 0.139 0.000 0.981 32 T HN 0.422 nan 8.240 nan 0.000 0.439 33 I N 3.168 123.747 120.570 0.014 0.000 2.315 33 I HA 0.380 4.550 4.170 0.000 0.000 0.291 33 I C 0.684 176.775 176.117 -0.044 0.000 1.006 33 I CA -0.190 61.067 61.300 -0.072 0.000 1.265 33 I CB 0.953 38.867 38.000 -0.143 0.000 1.387 33 I HN 0.525 nan 8.210 nan 0.000 0.475 34 T N 5.254 119.792 114.554 -0.027 0.000 2.876 34 T HA 0.346 4.696 4.350 0.000 0.000 0.289 34 T C -0.300 174.367 174.700 -0.054 0.000 1.014 34 T CA -0.663 61.436 62.100 -0.000 0.000 0.986 34 T CB 1.226 70.187 68.868 0.154 0.000 1.021 34 T HN 0.669 nan 8.240 nan 0.000 0.458 35 D N 2.525 122.887 120.400 -0.062 0.000 2.352 35 D HA 0.074 4.714 4.640 0.000 0.000 0.238 35 D C 1.312 177.594 176.300 -0.029 0.000 1.286 35 D CA -0.269 53.697 54.000 -0.055 0.000 0.923 35 D CB 0.608 41.380 40.800 -0.047 0.000 1.146 35 D HN 0.429 nan 8.370 nan 0.000 0.471 36 R N -0.898 119.588 120.500 -0.024 0.000 2.170 36 R HA -0.223 4.117 4.340 0.000 0.000 0.242 36 R C 1.825 178.124 176.300 -0.002 0.000 1.145 36 R CA 1.590 57.680 56.100 -0.016 0.000 0.984 36 R CB -0.233 30.061 30.300 -0.010 0.000 0.869 36 R HN 0.532 nan 8.270 nan 0.000 0.455 37 Q N -0.304 119.497 119.800 0.002 0.000 2.096 37 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 37 Q C 0.777 176.788 176.000 0.018 0.000 0.964 37 Q CA 1.737 57.545 55.803 0.008 0.000 0.838 37 Q CB 0.383 29.124 28.738 0.006 0.000 0.906 37 Q HN 0.420 nan 8.270 nan 0.000 0.444 38 G N 0.436 109.252 108.800 0.026 0.000 2.189 38 G HA2 -0.136 3.824 3.960 0.000 0.000 0.113 38 G HA3 -0.136 3.824 3.960 0.000 0.000 0.113 38 G C -0.803 174.109 174.900 0.020 0.000 1.038 38 G CA -0.257 44.874 45.100 0.052 0.000 0.704 38 G HN 0.252 nan 8.290 nan 0.000 0.490 39 N N 0.978 119.683 118.700 0.008 0.000 2.444 39 N HA 0.547 5.287 4.740 0.000 0.000 0.262 39 N C 0.562 176.065 175.510 -0.012 0.000 0.974 39 N CA 0.257 53.305 53.050 -0.004 0.000 0.933 39 N CB 1.801 40.285 38.487 -0.004 0.000 1.137 39 N HN 0.651 nan 8.380 nan 0.000 0.498 40 A N 2.940 125.762 122.820 0.003 0.000 2.563 40 A HA -0.002 4.318 4.320 0.000 0.000 0.256 40 A C 1.148 178.727 177.584 -0.007 0.000 1.056 40 A CA 0.354 52.405 52.037 0.023 0.000 0.775 40 A CB -0.188 18.845 19.000 0.055 0.000 0.973 40 A HN 0.767 nan 8.150 nan 0.000 0.516 41 L N 2.470 123.646 121.223 -0.078 0.000 2.515 41 L HA 0.403 4.743 4.340 0.000 0.000 0.223 41 L C 1.172 177.982 176.870 -0.100 0.000 1.079 41 L CA 0.803 55.495 54.840 -0.248 0.000 0.857 41 L CB 0.177 41.923 42.059 -0.520 0.000 1.050 41 L HN 0.866 nan 8.230 nan 0.000 0.476 42 G N -0.639 108.161 108.800 0.000 0.000 2.476 42 G HA2 0.343 4.303 3.960 0.000 0.000 0.309 42 G HA3 0.343 4.303 3.960 0.000 0.000 0.309 42 G C -2.056 172.900 174.900 0.092 0.000 1.575 42 G CA -0.693 44.422 45.100 0.025 0.000 0.913 42 G HN 0.053 nan 8.290 nan 0.000 0.623 43 W N 0.921 122.214 121.300 -0.011 0.000 2.929 43 W HA 0.900 5.560 4.660 0.000 0.000 0.345 43 W C -0.544 175.968 176.519 -0.011 0.000 1.151 43 W CA -1.157 56.178 57.345 -0.017 0.000 1.111 43 W CB 1.661 31.109 29.460 -0.020 0.000 1.449 43 W HN 1.522 nan 8.180 nan 0.000 0.572 44 A N 1.198 124.205 122.820 0.311 0.000 2.597 44 A HA 0.654 4.974 4.320 0.000 0.000 0.292 44 A C -1.438 176.310 177.584 0.273 0.000 1.057 44 A CA -0.323 51.783 52.037 0.114 0.000 0.674 44 A CB 1.475 20.437 19.000 -0.062 0.000 1.278 44 A HN 0.891 nan 8.150 nan 0.000 0.416 45 T N -0.615 114.065 114.554 0.210 0.000 2.932 45 T HA 0.598 4.948 4.350 0.000 0.000 0.318 45 T C 1.064 175.778 174.700 0.023 0.000 1.265 45 T CA 0.706 62.887 62.100 0.134 0.000 1.036 45 T CB 1.347 70.334 68.868 0.198 0.000 1.209 45 T HN 2.115 nan 8.240 nan 0.000 0.484 46 A N 2.918 125.685 122.820 -0.088 0.000 1.873 46 A HA 0.082 4.402 4.320 0.000 0.000 0.218 46 A C 2.394 179.917 177.584 -0.101 0.000 1.193 46 A CA 2.698 54.572 52.037 -0.271 0.000 0.629 46 A CB -1.624 17.169 19.000 -0.345 0.000 0.826 46 A HN 1.329 nan 8.150 nan 0.000 0.447 47 G N -1.110 107.701 108.800 0.017 0.000 2.485 47 G HA2 -0.024 3.936 3.960 0.000 0.000 0.221 47 G HA3 -0.024 3.936 3.960 0.000 0.000 0.221 47 G C 1.378 176.367 174.900 0.149 0.000 1.115 47 G CA 1.386 46.550 45.100 0.107 0.000 0.751 47 G HN 0.814 nan 8.290 nan 0.000 0.567 48 G N -0.033 108.854 108.800 0.144 0.000 2.453 48 G HA2 0.043 4.003 3.960 0.000 0.000 0.215 48 G HA3 0.043 4.003 3.960 0.000 0.000 0.215 48 G C 1.616 176.608 174.900 0.154 0.000 1.147 48 G CA 0.827 46.021 45.100 0.157 0.000 0.802 48 G HN 0.359 nan 8.290 nan 0.000 0.535 49 S N 0.871 116.672 115.700 0.168 0.000 2.894 49 S HA 0.327 4.797 4.470 0.000 0.000 0.231 49 S C 1.419 176.297 174.600 0.463 0.000 0.971 49 S CA 0.438 58.796 58.200 0.263 0.000 1.005 49 S CB -0.696 62.626 63.200 0.203 0.000 0.799 49 S HN 1.140 nan 8.310 nan 0.000 0.527 50 G N 1.060 110.057 108.800 0.327 0.000 2.374 50 G HA2 -0.259 3.701 3.960 0.000 0.000 0.289 50 G HA3 -0.259 3.701 3.960 0.000 0.000 0.289 50 G C -0.099 174.934 174.900 0.223 0.000 1.004 50 G CA -0.344 44.891 45.100 0.224 0.000 1.292 50 G HN 0.512 nan 8.290 nan 0.000 0.502 51 F N -0.127 119.866 119.950 0.071 0.000 2.735 51 F HA 0.390 4.917 4.527 0.000 0.000 0.308 51 F C 1.627 177.465 175.800 0.065 0.000 1.112 51 F CA 0.063 58.111 58.000 0.080 0.000 1.235 51 F CB 0.386 39.445 39.000 0.099 0.000 1.027 51 F HN 0.471 nan 8.300 nan 0.000 0.528 52 R N 1.039 121.645 120.500 0.177 0.000 3.736 52 R HA -0.311 4.029 4.340 0.000 0.000 0.347 52 R C 1.561 177.936 176.300 0.126 0.000 0.518 52 R CA 2.429 58.599 56.100 0.116 0.000 1.088 52 R CB -1.615 28.726 30.300 0.069 0.000 0.808 52 R HN 0.479 nan 8.270 nan 0.000 0.532 53 G N -4.371 104.502 108.800 0.122 0.000 2.647 53 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 53 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 53 G C 0.961 175.929 174.900 0.114 0.000 1.540 53 G CA 0.624 45.789 45.100 0.109 0.000 0.608 53 G HN 0.395 nan 8.290 nan 0.000 1.094 54 S N 0.788 116.548 115.700 0.099 0.000 2.349 54 S HA -0.011 4.459 4.470 0.000 0.000 0.216 54 S C 2.227 176.907 174.600 0.133 0.000 1.033 54 S CA 0.762 59.017 58.200 0.092 0.000 1.021 54 S CB -0.225 63.013 63.200 0.062 0.000 0.968 54 S HN 0.133 nan 8.310 nan 0.000 0.426 55 R N 1.484 122.082 120.500 0.164 0.000 2.328 55 R HA 0.026 4.366 4.340 0.000 0.000 0.207 55 R C 2.130 178.699 176.300 0.450 0.000 1.056 55 R CA 0.469 56.728 56.100 0.265 0.000 1.016 55 R CB -0.328 30.095 30.300 0.205 0.000 0.872 55 R HN 0.422 nan 8.270 nan 0.000 0.471 56 K N 0.884 121.488 120.400 0.340 0.000 2.002 56 K HA -0.091 4.229 4.320 0.000 0.000 0.209 56 K C 1.145 177.812 176.600 0.111 0.000 1.048 56 K CA 1.743 58.179 56.287 0.249 0.000 0.930 56 K CB -0.083 32.529 32.500 0.186 0.000 0.714 56 K HN 0.065 nan 8.250 nan 0.000 0.438 57 S N 1.202 116.971 115.700 0.115 0.000 3.122 57 S HA 0.026 4.496 4.470 0.000 0.000 0.249 57 S C -0.175 174.482 174.600 0.095 0.000 1.334 57 S CA -0.230 58.022 58.200 0.086 0.000 1.251 57 S CB -0.809 62.449 63.200 0.096 0.000 1.034 57 S HN 0.352 nan 8.310 nan 0.000 0.478 58 T N -1.516 113.103 114.554 0.109 0.000 2.885 58 T HA 0.554 4.904 4.350 0.000 0.000 0.285 58 T C -1.905 172.859 174.700 0.107 0.000 1.019 58 T CA -2.042 60.141 62.100 0.138 0.000 1.010 58 T CB 1.886 70.892 68.868 0.231 0.000 1.022 58 T HN 0.007 nan 8.240 nan 0.000 0.466 59 P HA -0.082 nan 4.420 nan 0.000 0.222 59 P C 1.241 178.596 177.300 0.092 0.000 1.147 59 P CA 0.654 63.797 63.100 0.071 0.000 0.790 59 P CB -0.038 31.706 31.700 0.074 0.000 0.780 60 F N 1.648 121.612 119.950 0.022 0.000 2.098 60 F HA 0.005 4.532 4.527 0.000 0.000 0.294 60 F C 2.399 178.189 175.800 -0.016 0.000 1.107 60 F CA 1.573 59.600 58.000 0.045 0.000 1.234 60 F CB -0.927 38.142 39.000 0.116 0.000 1.002 60 F HN -0.066 nan 8.300 nan 0.000 0.472 61 A N 1.252 124.037 122.820 -0.058 0.000 1.881 61 A HA -0.280 4.040 4.320 0.000 0.000 0.219 61 A C 2.476 179.724 177.584 -0.560 0.000 1.215 61 A CA 2.811 54.438 52.037 -0.683 0.000 0.648 61 A CB -1.825 16.696 19.000 -0.799 0.000 0.832 61 A HN 0.659 nan 8.150 nan 0.000 0.455 62 A N -1.040 121.591 122.820 -0.316 0.000 1.903 62 A HA -0.326 3.994 4.320 0.000 0.000 0.219 62 A C 2.255 179.708 177.584 -0.218 0.000 1.191 62 A CA 2.322 54.228 52.037 -0.219 0.000 0.638 62 A CB -0.788 18.133 19.000 -0.132 0.000 0.823 62 A HN 0.749 nan 8.150 nan 0.000 0.451 63 Q N -0.095 119.564 119.800 -0.236 0.000 2.030 63 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 63 Q C 2.023 177.872 176.000 -0.253 0.000 0.986 63 Q CA 2.816 58.492 55.803 -0.211 0.000 0.843 63 Q CB -0.401 28.215 28.738 -0.203 0.000 0.904 63 Q HN 0.805 nan 8.270 nan 0.000 0.420 64 V N -1.622 118.040 119.914 -0.420 0.000 3.078 64 V HA -0.007 4.113 4.120 0.000 0.000 0.265 64 V C 1.768 177.744 176.094 -0.196 0.000 1.122 64 V CA 1.557 63.662 62.300 -0.325 0.000 1.141 64 V CB -0.655 30.921 31.823 -0.412 0.000 0.735 64 V HN 0.417 nan 8.190 nan 0.000 0.498 65 A N 0.742 123.428 122.820 -0.222 0.000 1.862 65 A HA 0.382 4.702 4.320 0.000 0.000 0.211 65 A C 2.518 180.050 177.584 -0.087 0.000 1.220 65 A CA 1.473 53.424 52.037 -0.145 0.000 0.616 65 A CB -1.175 17.728 19.000 -0.162 0.000 0.878 65 A HN 0.950 nan 8.150 nan 0.000 0.453 66 A N 1.090 123.857 122.820 -0.088 0.000 1.948 66 A HA -0.253 4.067 4.320 0.000 0.000 0.220 66 A C 1.948 179.510 177.584 -0.038 0.000 1.177 66 A CA 2.072 54.073 52.037 -0.060 0.000 0.636 66 A CB -0.789 18.171 19.000 -0.066 0.000 0.815 66 A HN 0.805 nan 8.150 nan 0.000 0.449 67 E N -0.490 119.688 120.200 -0.037 0.000 2.106 67 E HA -0.182 4.168 4.350 0.000 0.000 0.192 67 E C 1.998 178.601 176.600 0.004 0.000 0.984 67 E CA 0.859 57.260 56.400 0.002 0.000 0.806 67 E CB -0.406 29.287 29.700 -0.013 0.000 0.750 67 E HN 0.547 nan 8.360 nan 0.000 0.458 68 R N 0.140 120.625 120.500 -0.026 0.000 2.303 68 R HA -0.092 4.248 4.340 0.000 0.000 0.225 68 R C 2.135 178.412 176.300 -0.038 0.000 1.114 68 R CA 0.948 57.029 56.100 -0.032 0.000 1.007 68 R CB -0.520 29.750 30.300 -0.051 0.000 0.861 68 R HN 0.338 nan 8.270 nan 0.000 0.471 69 C N -0.290 118.995 119.300 -0.025 0.000 2.548 69 C HA -0.108 4.352 4.460 0.000 0.000 0.284 69 C C 2.906 177.915 174.990 0.032 0.000 1.252 69 C CA 1.156 60.161 59.018 -0.021 0.000 1.725 69 C CB -0.923 26.800 27.740 -0.028 0.000 2.098 69 C HN 0.626 nan 8.230 nan 0.000 0.471 70 A N -0.127 122.755 122.820 0.103 0.000 1.903 70 A HA -0.295 4.025 4.320 0.000 0.000 0.219 70 A C 1.904 179.543 177.584 0.091 0.000 1.191 70 A CA 2.299 54.441 52.037 0.175 0.000 0.638 70 A CB -1.017 18.142 19.000 0.264 0.000 0.823 70 A HN 0.744 nan 8.150 nan 0.000 0.451 71 D N -0.803 119.627 120.400 0.050 0.000 2.411 71 D HA 0.076 4.716 4.640 0.000 0.000 0.226 71 D C 0.999 177.304 176.300 0.008 0.000 0.988 71 D CA 1.029 55.041 54.000 0.021 0.000 0.938 71 D CB -0.041 40.763 40.800 0.007 0.000 0.883 71 D HN 0.421 nan 8.370 nan 0.000 0.525 72 A N -0.706 122.124 122.820 0.017 0.000 2.736 72 A HA 0.127 4.447 4.320 0.000 0.000 0.222 72 A C 1.212 178.831 177.584 0.060 0.000 1.267 72 A CA 0.344 52.385 52.037 0.005 0.000 1.026 72 A CB 0.320 19.287 19.000 -0.055 0.000 1.281 72 A HN 0.182 nan 8.150 nan 0.000 0.577 73 V N -3.357 116.618 119.914 0.102 0.000 3.368 73 V HA 0.323 4.443 4.120 0.000 0.000 0.255 73 V C 1.562 177.801 176.094 0.242 0.000 1.466 73 V CA 1.350 63.763 62.300 0.188 0.000 1.095 73 V CB -0.321 31.559 31.823 0.096 0.000 0.899 73 V HN 0.184 nan 8.190 nan 0.000 0.440 74 K N 1.215 121.734 120.400 0.198 0.000 2.160 74 K HA -0.143 4.177 4.320 0.000 0.000 0.206 74 K C 1.762 178.443 176.600 0.136 0.000 1.047 74 K CA 1.934 58.334 56.287 0.188 0.000 0.930 74 K CB -0.031 32.530 32.500 0.102 0.000 0.720 74 K HN 0.725 nan 8.250 nan 0.000 0.450 75 E N -0.444 119.818 120.200 0.105 0.000 2.526 75 E HA -0.178 4.172 4.350 0.000 0.000 0.198 75 E C 0.967 177.588 176.600 0.034 0.000 1.091 75 E CA 0.642 57.068 56.400 0.044 0.000 0.880 75 E CB -0.255 29.445 29.700 -0.001 0.000 0.873 75 E HN 0.470 nan 8.360 nan 0.000 0.527 76 Y N 0.916 121.236 120.300 0.034 0.000 2.201 76 Y HA 0.103 4.653 4.550 0.000 0.000 0.292 76 Y C 2.002 177.922 175.900 0.033 0.000 1.119 76 Y CA 1.759 59.879 58.100 0.034 0.000 1.127 76 Y CB 0.452 38.939 38.460 0.045 0.000 1.019 76 Y HN 0.265 nan 8.280 nan 0.000 0.514 77 G N -0.694 108.242 108.800 0.226 0.000 2.870 77 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 77 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 77 G C 0.077 175.057 174.900 0.133 0.000 0.973 77 G CA -0.051 45.131 45.100 0.137 0.000 0.807 77 G HN 0.191 nan 8.290 nan 0.000 0.573 78 I N -1.516 119.165 120.570 0.185 0.000 3.004 78 I HA 0.694 4.864 4.170 0.000 0.000 0.287 78 I C 0.617 176.849 176.117 0.191 0.000 1.144 78 I CA 0.153 61.575 61.300 0.204 0.000 1.353 78 I CB 1.047 39.212 38.000 0.274 0.000 1.417 78 I HN -0.094 nan 8.210 nan 0.000 0.602 79 K N 1.102 121.626 120.400 0.207 0.000 2.473 79 K HA 0.094 4.414 4.320 0.000 0.000 0.183 79 K C -0.681 176.039 176.600 0.200 0.000 1.854 79 K CA 0.088 56.434 56.287 0.098 0.000 1.084 79 K CB 0.198 32.706 32.500 0.012 0.000 1.684 79 K HN 0.886 nan 8.250 nan 0.000 0.565 80 N N 1.621 120.445 118.700 0.206 0.000 2.531 80 N HA 0.285 5.025 4.740 0.000 0.000 0.268 80 N C -0.685 174.886 175.510 0.101 0.000 1.023 80 N CA -0.513 52.625 53.050 0.147 0.000 0.896 80 N CB 1.646 40.176 38.487 0.072 0.000 1.233 80 N HN -0.188 nan 8.380 nan 0.000 0.512 81 L N 1.040 122.309 121.223 0.077 0.000 2.365 81 L HA 0.532 4.872 4.340 0.000 0.000 0.267 81 L C -0.036 176.796 176.870 -0.064 0.000 1.033 81 L CA -0.372 54.429 54.840 -0.066 0.000 0.802 81 L CB 0.897 42.814 42.059 -0.237 0.000 1.267 81 L HN 0.512 nan 8.230 nan 0.000 0.457 82 E N 0.175 120.309 120.200 -0.111 0.000 2.914 82 E HA 0.330 4.680 4.350 0.000 0.000 0.246 82 E C -1.003 175.518 176.600 -0.132 0.000 1.146 82 E CA -0.306 56.035 56.400 -0.097 0.000 0.803 82 E CB 1.143 30.791 29.700 -0.086 0.000 1.409 82 E HN 0.197 nan 8.360 nan 0.000 0.392 83 V N 1.952 121.798 119.914 -0.114 0.000 2.975 83 V HA -0.078 4.042 4.120 0.000 0.000 0.300 83 V C 0.383 176.414 176.094 -0.105 0.000 1.186 83 V CA 0.708 62.940 62.300 -0.115 0.000 1.311 83 V CB 0.198 31.974 31.823 -0.078 0.000 0.917 83 V HN 0.650 nan 8.190 nan 0.000 0.512 84 M N 4.889 124.428 119.600 -0.102 0.000 2.542 84 M HA 0.310 4.790 4.480 0.000 0.000 0.273 84 M C -0.475 175.817 176.300 -0.014 0.000 1.296 84 M CA -0.282 54.981 55.300 -0.062 0.000 0.631 84 M CB 1.098 33.641 32.600 -0.094 0.000 1.747 84 M HN 0.598 nan 8.290 nan 0.000 0.378 85 V N -0.108 119.791 119.914 -0.026 0.000 3.209 85 V HA 0.361 4.481 4.120 0.000 0.000 0.305 85 V C 0.025 176.108 176.094 -0.019 0.000 1.127 85 V CA -0.071 62.213 62.300 -0.028 0.000 1.235 85 V CB 0.685 32.482 31.823 -0.044 0.000 0.987 85 V HN 0.813 nan 8.190 nan 0.000 0.499 86 K N 2.037 122.411 120.400 -0.042 0.000 2.636 86 K HA 0.552 4.872 4.320 0.000 0.000 0.286 86 K C -0.609 175.907 176.600 -0.140 0.000 1.100 86 K CA 0.289 56.545 56.287 -0.051 0.000 0.991 86 K CB 0.815 33.323 32.500 0.013 0.000 1.323 86 K HN 2.239 nan 8.250 nan 0.000 0.478 87 G N 4.490 113.192 108.800 -0.163 0.000 2.697 87 G HA2 -0.056 3.904 3.960 0.000 0.000 0.684 87 G HA3 -0.056 3.904 3.960 0.000 0.000 0.684 87 G C -3.084 171.637 174.900 -0.298 0.000 1.274 87 G CA -0.725 44.218 45.100 -0.262 0.000 0.806 87 G HN 0.363 nan 8.290 nan 0.000 0.644 88 P HA 0.539 nan 4.420 nan 0.000 0.338 88 P C 1.234 178.204 177.300 -0.550 0.000 1.417 88 P CA 1.248 64.059 63.100 -0.481 0.000 0.868 88 P CB -0.112 31.210 31.700 -0.629 0.000 2.131 89 G N -0.135 108.286 108.800 -0.632 0.000 2.907 89 G HA2 -0.142 3.818 3.960 0.000 0.000 0.242 89 G HA3 -0.142 3.818 3.960 0.000 0.000 0.242 89 G C -2.362 172.476 174.900 -0.103 0.000 1.448 89 G CA -0.122 44.823 45.100 -0.258 0.000 0.911 89 G HN 0.609 nan 8.290 nan 0.000 0.553 90 P HA 0.335 nan 4.420 nan 0.000 0.302 90 P C 1.242 178.518 177.300 -0.040 0.000 1.301 90 P CA 1.237 64.335 63.100 -0.004 0.000 0.745 90 P CB -0.321 31.403 31.700 0.040 0.000 1.331 91 G N -0.525 108.259 108.800 -0.025 0.000 2.309 91 G HA2 -0.316 3.644 3.960 0.000 0.000 0.286 91 G HA3 -0.316 3.644 3.960 0.000 0.000 0.286 91 G C 1.173 176.031 174.900 -0.069 0.000 1.002 91 G CA 0.865 45.934 45.100 -0.052 0.000 0.786 91 G HN 0.692 nan 8.290 nan 0.000 0.511 92 R N -0.533 119.927 120.500 -0.066 0.000 2.206 92 R HA 0.166 4.506 4.340 0.000 0.000 0.198 92 R C 2.009 178.276 176.300 -0.055 0.000 0.986 92 R CA 1.095 57.148 56.100 -0.077 0.000 1.029 92 R CB 0.136 30.379 30.300 -0.095 0.000 0.966 92 R HN 0.578 nan 8.270 nan 0.000 0.487 93 E N -0.716 119.461 120.200 -0.038 0.000 2.134 93 E HA 0.022 4.372 4.350 0.000 0.000 0.194 93 E C 1.650 178.236 176.600 -0.023 0.000 0.937 93 E CA 0.339 56.724 56.400 -0.026 0.000 0.874 93 E CB 0.098 29.790 29.700 -0.013 0.000 0.853 93 E HN 0.040 nan 8.360 nan 0.000 0.471 94 S N 0.409 116.098 115.700 -0.018 0.000 2.387 94 S HA -0.218 4.252 4.470 0.000 0.000 0.230 94 S C 2.143 176.721 174.600 -0.038 0.000 1.035 94 S CA 1.897 60.086 58.200 -0.019 0.000 1.014 94 S CB -0.467 62.725 63.200 -0.013 0.000 0.836 94 S HN 0.325 nan 8.310 nan 0.000 0.466 95 T N 0.922 115.445 114.554 -0.053 0.000 2.822 95 T HA -0.094 4.256 4.350 0.000 0.000 0.270 95 T C 1.516 176.186 174.700 -0.050 0.000 1.064 95 T CA 1.633 63.696 62.100 -0.062 0.000 1.131 95 T CB -0.453 68.375 68.868 -0.066 0.000 0.858 95 T HN 0.502 nan 8.240 nan 0.000 0.483 96 I N 0.178 120.723 120.570 -0.040 0.000 2.235 96 I HA -0.039 4.131 4.170 0.000 0.000 0.241 96 I C 2.885 178.993 176.117 -0.015 0.000 1.085 96 I CA 0.639 61.919 61.300 -0.034 0.000 1.378 96 I CB -0.361 37.621 38.000 -0.030 0.000 1.076 96 I HN 0.043 nan 8.210 nan 0.000 0.415 97 R N 1.625 122.121 120.500 -0.008 0.000 2.112 97 R HA -0.213 4.127 4.340 0.000 0.000 0.242 97 R C 2.391 178.701 176.300 0.017 0.000 1.137 97 R CA 1.839 57.943 56.100 0.006 0.000 0.944 97 R CB -1.321 28.983 30.300 0.006 0.000 0.857 97 R HN 0.424 nan 8.270 nan 0.000 0.435 98 A N 1.661 124.484 122.820 0.005 0.000 1.892 98 A HA -0.193 4.127 4.320 0.000 0.000 0.218 98 A C 2.327 179.949 177.584 0.064 0.000 1.188 98 A CA 1.413 53.460 52.037 0.016 0.000 0.631 98 A CB -0.658 18.332 19.000 -0.017 0.000 0.822 98 A HN 0.167 nan 8.150 nan 0.000 0.447 99 L N 0.390 121.647 121.223 0.057 0.000 1.990 99 L HA -0.254 4.086 4.340 0.000 0.000 0.213 99 L C 2.280 179.304 176.870 0.257 0.000 1.072 99 L CA 2.598 57.514 54.840 0.127 0.000 0.755 99 L CB -1.036 40.999 42.059 -0.040 0.000 0.889 99 L HN 0.696 nan 8.230 nan 0.000 0.432 100 N N -0.617 118.164 118.700 0.135 0.000 2.084 100 N HA -0.172 4.568 4.740 0.000 0.000 0.190 100 N C 1.688 177.250 175.510 0.088 0.000 1.030 100 N CA 1.472 54.593 53.050 0.119 0.000 0.849 100 N CB -0.277 38.247 38.487 0.062 0.000 1.012 100 N HN 0.334 nan 8.380 nan 0.000 0.423 101 A N -0.526 122.333 122.820 0.065 0.000 2.234 101 A HA 0.096 4.416 4.320 0.000 0.000 0.216 101 A C 2.036 179.638 177.584 0.030 0.000 1.167 101 A CA 1.546 53.606 52.037 0.039 0.000 0.698 101 A CB -0.876 18.143 19.000 0.032 0.000 0.779 101 A HN 0.537 nan 8.150 nan 0.000 0.475 102 A N -2.299 120.555 122.820 0.057 0.000 2.169 102 A HA 0.456 4.776 4.320 0.000 0.000 0.210 102 A C 1.613 179.111 177.584 -0.143 0.000 1.168 102 A CA 1.166 53.201 52.037 -0.003 0.000 0.813 102 A CB -0.226 18.834 19.000 0.100 0.000 0.861 102 A HN 1.745 nan 8.150 nan 0.000 0.481 103 G N -1.948 106.784 108.800 -0.113 0.000 2.148 103 G HA2 -0.122 3.838 3.960 0.000 0.000 0.157 103 G HA3 -0.122 3.838 3.960 0.000 0.000 0.157 103 G C -0.289 174.473 174.900 -0.229 0.000 1.012 103 G CA -0.393 44.601 45.100 -0.177 0.000 0.677 103 G HN 0.196 nan 8.290 nan 0.000 0.506 104 F N 2.164 122.108 119.950 -0.010 0.000 2.404 104 F HA 0.498 5.025 4.527 0.000 0.000 0.358 104 F C 1.384 177.176 175.800 -0.014 0.000 1.120 104 F CA -0.661 57.332 58.000 -0.012 0.000 1.144 104 F CB 0.879 39.869 39.000 -0.017 0.000 1.133 104 F HN -0.098 nan 8.300 nan 0.000 0.495 105 R N 4.725 125.323 120.500 0.164 0.000 2.357 105 R HA 0.196 4.536 4.340 0.000 0.000 0.330 105 R C -0.058 176.291 176.300 0.082 0.000 1.102 105 R CA -0.185 55.969 56.100 0.090 0.000 0.974 105 R CB 0.219 30.552 30.300 0.056 0.000 1.002 105 R HN 0.662 nan 8.270 nan 0.000 0.463 106 I N 2.953 123.560 120.570 0.062 0.000 2.474 106 I HA 0.036 4.206 4.170 0.000 0.000 0.287 106 I C 0.433 176.557 176.117 0.012 0.000 1.048 106 I CA 0.372 61.688 61.300 0.027 0.000 1.383 106 I CB 1.055 39.066 38.000 0.017 0.000 1.412 106 I HN 0.604 nan 8.210 nan 0.000 0.531 107 T N 2.009 116.563 114.554 -0.001 0.000 3.884 107 T HA 0.340 4.690 4.350 0.000 0.000 0.284 107 T C -0.490 174.202 174.700 -0.014 0.000 0.961 107 T CA -0.663 61.434 62.100 -0.004 0.000 1.071 107 T CB -0.820 68.048 68.868 -0.000 0.000 1.121 107 T HN 0.728 nan 8.240 nan 0.000 0.496 108 N N 0.762 119.449 118.700 -0.021 0.000 4.647 108 N HA 0.214 4.954 4.740 0.000 0.000 0.168 108 N C -1.588 173.901 175.510 -0.036 0.000 1.199 108 N CA -0.515 52.518 53.050 -0.029 0.000 0.960 108 N CB 0.323 38.787 38.487 -0.038 0.000 1.638 108 N HN 0.233 nan 8.380 nan 0.000 0.911 109 I N 1.588 122.141 120.570 -0.028 0.000 3.064 109 I HA 0.263 4.433 4.170 0.000 0.000 0.340 109 I C 0.630 176.732 176.117 -0.025 0.000 1.405 109 I CA -0.527 60.755 61.300 -0.030 0.000 0.912 109 I CB 0.572 38.558 38.000 -0.022 0.000 1.993 109 I HN 0.539 nan 8.210 nan 0.000 0.547 110 T N -2.528 112.011 114.554 -0.026 0.000 2.889 110 T HA 0.468 4.818 4.350 0.000 0.000 0.291 110 T C -0.214 174.475 174.700 -0.018 0.000 0.995 110 T CA -0.615 61.474 62.100 -0.019 0.000 1.092 110 T CB 1.676 70.535 68.868 -0.015 0.000 0.954 110 T HN 0.273 nan 8.240 nan 0.000 0.506 111 D N 1.392 121.783 120.400 -0.014 0.000 2.255 111 D HA 0.361 5.001 4.640 0.000 0.000 0.249 111 D C 0.694 176.991 176.300 -0.004 0.000 1.078 111 D CA -0.714 53.278 54.000 -0.014 0.000 0.896 111 D CB 0.979 41.768 40.800 -0.017 0.000 1.194 111 D HN 0.471 nan 8.370 nan 0.000 0.429 112 V N 0.602 120.516 119.914 0.001 0.000 2.988 112 V HA 0.268 4.388 4.120 0.000 0.000 0.356 112 V C 0.485 176.582 176.094 0.005 0.000 1.380 112 V CA -0.645 61.662 62.300 0.010 0.000 1.184 112 V CB -0.223 31.618 31.823 0.030 0.000 1.204 112 V HN 0.503 nan 8.190 nan 0.000 0.530 113 T N 6.065 120.614 114.554 -0.008 0.000 2.765 113 T HA 0.176 4.526 4.350 0.000 0.000 0.284 113 T C -1.816 172.881 174.700 -0.006 0.000 0.946 113 T CA 0.087 62.176 62.100 -0.017 0.000 1.185 113 T CB 0.412 69.260 68.868 -0.033 0.000 0.887 113 T HN 0.481 nan 8.240 nan 0.000 0.532 114 P HA 0.257 nan 4.420 nan 0.000 0.271 114 P C -0.888 176.410 177.300 -0.005 0.000 1.226 114 P CA -0.480 62.614 63.100 -0.010 0.000 0.765 114 P CB 0.283 31.974 31.700 -0.015 0.000 0.835 115 I N 2.739 123.309 120.570 0.000 0.000 2.447 115 I HA 0.492 4.662 4.170 0.000 0.000 0.287 115 I C -2.326 173.795 176.117 0.007 0.000 1.023 115 I CA -2.832 58.483 61.300 0.025 0.000 1.083 115 I CB 1.204 39.242 38.000 0.063 0.000 1.245 115 I HN 0.144 nan 8.210 nan 0.000 0.434 116 P HA 0.265 nan 4.420 nan 0.000 0.280 116 P C -0.522 176.843 177.300 0.108 0.000 1.244 116 P CA -0.157 62.926 63.100 -0.029 0.000 0.784 116 P CB 0.685 32.378 31.700 -0.011 0.000 0.913 117 H N 1.816 120.887 119.070 0.003 0.000 2.842 117 H HA 0.190 4.746 4.556 0.000 0.000 0.312 117 H C 0.111 175.440 175.328 0.003 0.000 1.137 117 H CA -0.478 55.571 56.048 0.002 0.000 1.176 117 H CB -1.397 28.366 29.762 0.001 0.000 1.361 117 H HN 0.542 nan 8.280 nan 0.000 0.557 118 N N -0.094 118.669 118.700 0.107 0.000 2.413 118 N HA -0.125 4.615 4.740 0.000 0.000 0.282 118 N C 0.515 176.049 175.510 0.041 0.000 1.368 118 N CA 0.443 53.528 53.050 0.059 0.000 0.627 118 N CB -0.523 37.995 38.487 0.052 0.000 0.899 118 N HN 0.668 nan 8.380 nan 0.000 0.517 119 G N 0.176 108.989 108.800 0.022 0.000 2.714 119 G HA2 0.180 4.140 3.960 0.000 0.000 0.204 119 G HA3 0.180 4.140 3.960 0.000 0.000 0.204 119 G C 0.198 175.101 174.900 0.006 0.000 1.197 119 G CA 0.344 45.450 45.100 0.010 0.000 0.642 119 G HN 0.547 nan 8.290 nan 0.000 0.849 120 C N 1.209 120.511 119.300 0.003 0.000 2.370 120 C HA 0.691 5.151 4.460 0.000 0.000 0.354 120 C C 0.670 175.665 174.990 0.007 0.000 1.218 120 C CA -0.762 58.258 59.018 0.003 0.000 2.154 120 C CB 1.025 28.764 27.740 -0.001 0.000 2.391 120 C HN 0.505 nan 8.230 nan 0.000 0.540 121 R N 3.762 124.266 120.500 0.006 0.000 2.248 121 R HA 0.262 4.602 4.340 0.000 0.000 0.337 121 R C -1.873 174.432 176.300 0.008 0.000 1.085 121 R CA -0.601 55.504 56.100 0.008 0.000 0.934 121 R CB 0.258 30.561 30.300 0.006 0.000 1.034 121 R HN 0.620 nan 8.270 nan 0.000 0.465 122 P HA 0.113 nan 4.420 nan 0.000 0.269 122 P C -2.497 174.809 177.300 0.009 0.000 1.215 122 P CA -0.935 62.173 63.100 0.013 0.000 0.780 122 P CB 0.223 31.933 31.700 0.017 0.000 0.898 123 P HA 0.117 nan 4.420 nan 0.000 0.275 123 P C 0.663 177.965 177.300 0.003 0.000 1.227 123 P CA -0.252 62.851 63.100 0.006 0.000 0.781 123 P CB 1.243 32.947 31.700 0.007 0.000 0.906 124 K N 1.556 121.957 120.400 0.001 0.000 2.026 124 K HA -0.190 4.130 4.320 0.000 0.000 0.208 124 K C 1.147 177.744 176.600 -0.005 0.000 1.048 124 K CA 1.026 57.311 56.287 -0.002 0.000 0.929 124 K CB -0.371 32.127 32.500 -0.003 0.000 0.713 124 K HN 0.378 nan 8.250 nan 0.000 0.439 125 K N 0.221 120.619 120.400 -0.004 0.000 2.081 125 K HA -0.249 4.071 4.320 0.000 0.000 0.150 125 K C -0.524 176.070 176.600 -0.011 0.000 0.905 125 K CA 2.088 58.371 56.287 -0.006 0.000 0.333 125 K CB -0.969 31.527 32.500 -0.007 0.000 0.733 125 K HN 0.219 nan 8.250 nan 0.000 0.766 126 R N 1.435 121.924 120.500 -0.018 0.000 2.491 126 R HA 0.191 4.531 4.340 0.000 0.000 0.283 126 R C 1.231 177.519 176.300 -0.020 0.000 1.072 126 R CA 0.201 56.288 56.100 -0.022 0.000 1.048 126 R CB 0.814 31.094 30.300 -0.034 0.000 0.983 126 R HN 0.459 nan 8.270 nan 0.000 0.450 127 R N 2.154 122.644 120.500 -0.017 0.000 1.966 127 R HA 0.053 4.393 4.340 0.000 0.000 0.191 127 R C 0.801 177.091 176.300 -0.016 0.000 1.542 127 R CA 0.467 56.559 56.100 -0.015 0.000 1.210 127 R CB -0.086 30.208 30.300 -0.010 0.000 1.039 127 R HN 0.494 nan 8.270 nan 0.000 0.476 128 V N 0.000 119.906 119.914 -0.014 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 128 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556