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 3i1s_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 0.000 176.395 176.300 0.158 0.000 0.893 12 R CA 0.000 56.245 56.100 0.242 0.000 0.921 12 R CB 0.000 30.365 30.300 0.108 0.000 0.687 13 K N 1.255 121.716 120.400 0.102 0.000 2.362 13 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 13 K C -0.193 176.417 176.600 0.017 0.000 1.045 13 K CA 0.793 57.091 56.287 0.018 0.000 0.936 13 K CB -0.065 32.406 32.500 -0.049 0.000 0.747 13 K HN 0.205 nan 8.250 nan 0.000 0.467 14 Q N 0.034 119.873 119.800 0.065 0.000 2.434 14 Q HA -0.216 4.124 4.340 -0.000 0.000 0.366 14 Q C 0.592 176.600 176.000 0.014 0.000 1.398 14 Q CA 0.035 55.877 55.803 0.065 0.000 1.074 14 Q CB -1.408 27.366 28.738 0.060 0.000 1.236 14 Q HN 0.161 nan 8.270 nan 0.000 0.329 15 V N -0.543 119.361 119.914 -0.017 0.000 2.283 15 V HA -0.285 3.835 4.120 -0.000 0.000 0.243 15 V C 1.559 177.652 176.094 -0.002 0.000 1.039 15 V CA 1.983 64.270 62.300 -0.022 0.000 1.016 15 V CB -0.277 31.517 31.823 -0.048 0.000 0.650 15 V HN 0.881 nan 8.190 nan 0.000 0.449 16 S N -1.773 113.935 115.700 0.013 0.000 1.341 16 S HA -0.241 4.229 4.470 -0.000 0.000 0.249 16 S C 0.448 175.055 174.600 0.012 0.000 0.629 16 S CA 1.124 59.330 58.200 0.010 0.000 1.126 16 S CB -1.161 62.036 63.200 -0.004 0.000 1.168 16 S HN 0.607 nan 8.310 nan 0.000 0.497 17 D N 3.535 123.941 120.400 0.009 0.000 2.455 17 D HA 0.564 5.204 4.640 -0.000 0.000 0.234 17 D C 0.502 176.815 176.300 0.023 0.000 1.224 17 D CA 1.053 55.061 54.000 0.014 0.000 0.999 17 D CB 0.187 40.992 40.800 0.007 0.000 1.072 17 D HN 0.598 nan 8.370 nan 0.000 0.514 18 G N -0.130 108.696 108.800 0.043 0.000 3.107 18 G HA2 0.625 4.585 3.960 -0.000 0.000 0.232 18 G HA3 0.625 4.585 3.960 -0.000 0.000 0.232 18 G C -0.861 174.068 174.900 0.049 0.000 1.339 18 G CA -0.433 44.697 45.100 0.051 0.000 1.033 18 G HN 0.222 nan 8.290 nan 0.000 0.567 19 V N -0.123 119.824 119.914 0.055 0.000 2.656 19 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 19 V C -0.109 176.001 176.094 0.027 0.000 1.051 19 V CA -0.585 61.720 62.300 0.008 0.000 0.893 19 V CB 1.738 33.556 31.823 -0.008 0.000 0.999 19 V HN 1.097 nan 8.190 nan 0.000 0.426 20 A N 3.321 126.119 122.820 -0.035 0.000 2.923 20 A HA 0.478 4.798 4.320 -0.000 0.000 0.343 20 A C -0.007 177.555 177.584 -0.036 0.000 1.199 20 A CA -0.457 51.578 52.037 -0.002 0.000 0.878 20 A CB -0.374 18.621 19.000 -0.008 0.000 1.104 20 A HN 0.869 nan 8.150 nan 0.000 0.483 21 H N 0.714 119.809 119.070 0.041 0.000 2.790 21 H HA 0.259 4.815 4.556 -0.000 0.000 0.358 21 H C -0.776 174.575 175.328 0.038 0.000 1.103 21 H CA 0.880 56.951 56.048 0.038 0.000 1.426 21 H CB 1.194 30.980 29.762 0.040 0.000 1.424 21 H HN 0.395 nan 8.280 nan 0.000 0.599 22 I N 1.913 122.586 120.570 0.172 0.000 2.545 22 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 22 I C -0.359 175.843 176.117 0.142 0.000 1.040 22 I CA -0.457 60.911 61.300 0.113 0.000 1.068 22 I CB 1.508 39.531 38.000 0.040 0.000 1.251 22 I HN 0.551 nan 8.210 nan 0.000 0.424 23 H N 5.477 124.553 119.070 0.010 0.000 2.736 23 H HA 0.758 5.314 4.556 -0.000 0.000 0.271 23 H C -0.810 174.501 175.328 -0.029 0.000 1.184 23 H CA -0.460 55.580 56.048 -0.013 0.000 1.378 23 H CB 0.999 30.742 29.762 -0.031 0.000 1.428 23 H HN 0.571 nan 8.280 nan 0.000 0.500 24 A N 4.287 126.984 122.820 -0.205 0.000 2.736 24 A HA 0.405 4.725 4.320 -0.000 0.000 0.335 24 A C 0.436 177.853 177.584 -0.279 0.000 1.446 24 A CA -0.227 51.699 52.037 -0.185 0.000 1.028 24 A CB -0.483 18.424 19.000 -0.154 0.000 1.154 24 A HN 0.744 nan 8.150 nan 0.000 0.507 25 S N 1.005 116.577 115.700 -0.214 0.000 2.633 25 S HA 0.435 4.905 4.470 -0.000 0.000 0.257 25 S C 0.678 175.203 174.600 -0.125 0.000 1.265 25 S CA 0.044 58.160 58.200 -0.138 0.000 0.980 25 S CB -0.010 63.199 63.200 0.014 0.000 1.017 25 S HN 0.409 nan 8.310 nan 0.000 0.577 26 F N 1.659 121.586 119.950 -0.038 0.000 2.367 26 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 26 F C 1.892 177.686 175.800 -0.011 0.000 1.094 26 F CA 1.037 59.023 58.000 -0.024 0.000 1.409 26 F CB -0.154 38.836 39.000 -0.018 0.000 1.064 26 F HN 0.762 nan 8.300 nan 0.000 0.528 27 N N -1.677 117.124 118.700 0.168 0.000 2.351 27 N HA 0.171 4.911 4.740 -0.000 0.000 0.254 27 N C -0.487 175.066 175.510 0.073 0.000 1.241 27 N CA -0.163 52.952 53.050 0.107 0.000 0.883 27 N CB 0.323 38.870 38.487 0.100 0.000 1.202 27 N HN 0.072 nan 8.380 nan 0.000 0.512 28 N N -0.351 118.381 118.700 0.053 0.000 3.533 28 N HA 0.300 5.040 4.740 -0.000 0.000 0.229 28 N C -2.157 173.367 175.510 0.025 0.000 1.418 28 N CA -0.032 53.046 53.050 0.046 0.000 0.880 28 N CB 1.732 40.258 38.487 0.065 0.000 1.415 28 N HN 0.065 nan 8.380 nan 0.000 0.491 29 T N 0.973 115.548 114.554 0.035 0.000 2.982 29 T HA 0.654 5.004 4.350 -0.000 0.000 0.321 29 T C -1.001 173.734 174.700 0.058 0.000 1.229 29 T CA -0.366 61.752 62.100 0.031 0.000 1.044 29 T CB 0.894 69.756 68.868 -0.009 0.000 1.184 29 T HN 0.384 nan 8.240 nan 0.000 0.477 30 I N 1.932 122.551 120.570 0.081 0.000 2.534 30 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 30 I C -0.850 175.320 176.117 0.087 0.000 1.077 30 I CA -1.059 60.284 61.300 0.071 0.000 1.051 30 I CB 2.171 40.181 38.000 0.016 0.000 1.234 30 I HN 0.295 nan 8.210 nan 0.000 0.425 31 V N 4.523 124.501 119.914 0.106 0.000 2.513 31 V HA 0.587 4.707 4.120 -0.000 0.000 0.299 31 V C -0.190 176.009 176.094 0.176 0.000 1.035 31 V CA -0.280 62.090 62.300 0.116 0.000 0.889 31 V CB 1.997 33.869 31.823 0.081 0.000 0.988 31 V HN 0.763 nan 8.190 nan 0.000 0.440 32 T N 5.805 120.463 114.554 0.173 0.000 2.985 32 T HA 0.489 4.839 4.350 -0.000 0.000 0.315 32 T C -0.520 174.304 174.700 0.206 0.000 1.001 32 T CA -0.317 61.913 62.100 0.217 0.000 1.016 32 T CB 0.636 69.596 68.868 0.153 0.000 0.993 32 T HN 0.334 nan 8.240 nan 0.000 0.454 33 I N 2.893 123.576 120.570 0.188 0.000 2.428 33 I HA 0.606 4.776 4.170 -0.000 0.000 0.289 33 I C 0.694 176.914 176.117 0.172 0.000 1.019 33 I CA -0.350 61.049 61.300 0.165 0.000 1.351 33 I CB 0.830 38.926 38.000 0.160 0.000 1.412 33 I HN 0.589 nan 8.210 nan 0.000 0.513 34 T N 3.781 118.428 114.554 0.155 0.000 3.041 34 T HA 0.328 4.678 4.350 -0.000 0.000 0.321 34 T C -0.880 173.874 174.700 0.089 0.000 1.184 34 T CA -0.773 61.403 62.100 0.127 0.000 1.050 34 T CB 1.125 70.088 68.868 0.157 0.000 1.159 34 T HN 0.702 nan 8.240 nan 0.000 0.469 35 D N 3.085 123.510 120.400 0.042 0.000 2.429 35 D HA 0.006 4.646 4.640 -0.000 0.000 0.233 35 D C 1.635 177.956 176.300 0.035 0.000 1.202 35 D CA -0.222 53.790 54.000 0.020 0.000 0.879 35 D CB 0.577 41.365 40.800 -0.021 0.000 1.212 35 D HN 0.799 nan 8.370 nan 0.000 0.465 36 R N 0.448 120.962 120.500 0.024 0.000 2.211 36 R HA -0.236 4.104 4.340 -0.000 0.000 0.240 36 R C 1.100 177.418 176.300 0.031 0.000 1.144 36 R CA 1.097 57.212 56.100 0.026 0.000 0.992 36 R CB -0.679 29.630 30.300 0.015 0.000 0.869 36 R HN 0.463 nan 8.270 nan 0.000 0.462 37 Q N 0.549 120.363 119.800 0.024 0.000 2.488 37 Q HA 0.041 4.381 4.340 -0.000 0.000 0.211 37 Q C 1.088 177.110 176.000 0.037 0.000 0.967 37 Q CA 0.994 56.810 55.803 0.022 0.000 0.926 37 Q CB 0.231 28.974 28.738 0.008 0.000 0.992 37 Q HN 0.729 nan 8.270 nan 0.000 0.506 38 G N 2.223 111.059 108.800 0.061 0.000 2.160 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 38 G C -0.187 174.741 174.900 0.048 0.000 1.022 38 G CA 0.179 45.331 45.100 0.085 0.000 0.741 38 G HN 0.337 nan 8.290 nan 0.000 0.508 39 N N 0.744 119.467 118.700 0.038 0.000 2.469 39 N HA 0.582 5.322 4.740 -0.000 0.000 0.253 39 N C 0.801 176.331 175.510 0.033 0.000 0.970 39 N CA 0.413 53.475 53.050 0.021 0.000 0.940 39 N CB 1.063 39.551 38.487 0.002 0.000 1.128 39 N HN 0.754 nan 8.380 nan 0.000 0.503 40 A N 3.537 126.387 122.820 0.049 0.000 2.632 40 A HA -0.037 4.283 4.320 -0.000 0.000 0.229 40 A C 0.891 178.525 177.584 0.084 0.000 1.047 40 A CA 0.669 52.761 52.037 0.090 0.000 0.754 40 A CB 0.315 19.385 19.000 0.116 0.000 0.969 40 A HN 0.853 nan 8.150 nan 0.000 0.509 41 L N 1.091 122.391 121.223 0.128 0.000 2.691 41 L HA 0.470 4.810 4.340 -0.000 0.000 0.185 41 L C 1.073 178.069 176.870 0.210 0.000 1.081 41 L CA 0.684 55.602 54.840 0.131 0.000 0.865 41 L CB 0.513 42.642 42.059 0.116 0.000 1.370 41 L HN 0.895 nan 8.230 nan 0.000 0.488 42 G N -0.661 108.254 108.800 0.191 0.000 2.766 42 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 42 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 42 G C -2.296 172.699 174.900 0.158 0.000 1.431 42 G CA -0.400 44.760 45.100 0.101 0.000 1.042 42 G HN 0.131 nan 8.290 nan 0.000 0.542 43 W N 0.700 122.029 121.300 0.049 0.000 3.033 43 W HA 0.824 5.484 4.660 -0.000 0.000 0.336 43 W C -1.031 175.498 176.519 0.017 0.000 1.173 43 W CA -1.476 55.887 57.345 0.030 0.000 1.185 43 W CB 1.832 31.306 29.460 0.023 0.000 1.425 43 W HN 1.202 nan 8.180 nan 0.000 0.536 44 A N 2.165 125.280 122.820 0.492 0.000 2.488 44 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 44 A C -0.501 177.293 177.584 0.350 0.000 1.044 44 A CA -0.412 51.866 52.037 0.402 0.000 0.693 44 A CB 1.658 20.733 19.000 0.126 0.000 1.272 44 A HN 0.772 nan 8.150 nan 0.000 0.402 45 T N -1.264 113.487 114.554 0.328 0.000 2.949 45 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 45 T C 1.138 175.924 174.700 0.143 0.000 1.034 45 T CA 0.152 62.358 62.100 0.176 0.000 1.018 45 T CB 1.608 70.542 68.868 0.110 0.000 1.135 45 T HN 1.570 nan 8.240 nan 0.000 0.532 46 A N 0.795 123.682 122.820 0.113 0.000 1.897 46 A HA 0.272 4.592 4.320 -0.000 0.000 0.215 46 A C 2.356 180.059 177.584 0.199 0.000 1.181 46 A CA 1.507 53.627 52.037 0.137 0.000 0.620 46 A CB -1.543 17.507 19.000 0.083 0.000 0.821 46 A HN 1.120 nan 8.150 nan 0.000 0.443 47 G N -0.704 108.180 108.800 0.140 0.000 2.443 47 G HA2 0.099 4.059 3.960 -0.000 0.000 0.219 47 G HA3 0.099 4.059 3.960 -0.000 0.000 0.219 47 G C 1.391 176.339 174.900 0.079 0.000 1.131 47 G CA 1.134 46.306 45.100 0.120 0.000 0.775 47 G HN 0.674 nan 8.290 nan 0.000 0.547 48 G N 0.605 109.463 108.800 0.098 0.000 2.448 48 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 48 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 48 G C 1.969 176.877 174.900 0.013 0.000 1.135 48 G CA 1.169 46.319 45.100 0.084 0.000 0.784 48 G HN 0.395 nan 8.290 nan 0.000 0.543 49 S N -0.109 115.602 115.700 0.018 0.000 2.447 49 S HA 0.243 4.713 4.470 -0.000 0.000 0.233 49 S C 1.576 175.948 174.600 -0.379 0.000 1.006 49 S CA 1.064 59.215 58.200 -0.082 0.000 0.957 49 S CB -0.070 63.193 63.200 0.105 0.000 0.773 49 S HN 1.327 nan 8.310 nan 0.000 0.507 50 G N 0.694 109.253 108.800 -0.402 0.000 2.468 50 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.143 50 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.143 50 G C -0.561 173.880 174.900 -0.764 0.000 1.065 50 G CA -0.895 43.890 45.100 -0.524 0.000 0.776 50 G HN 0.264 nan 8.290 nan 0.000 0.486 51 F N 0.608 120.564 119.950 0.010 0.000 2.539 51 F HA 0.765 5.292 4.527 -0.000 0.000 0.318 51 F C 0.254 176.068 175.800 0.024 0.000 1.135 51 F CA -1.136 56.876 58.000 0.020 0.000 0.915 51 F CB 1.807 40.813 39.000 0.011 0.000 1.176 51 F HN -0.003 nan 8.300 nan 0.000 0.440 52 R N 1.173 121.795 120.500 0.202 0.000 2.740 52 R HA 0.759 5.099 4.340 -0.000 0.000 0.282 52 R C 0.723 177.091 176.300 0.113 0.000 0.969 52 R CA -0.385 55.789 56.100 0.123 0.000 0.918 52 R CB 1.185 31.530 30.300 0.076 0.000 1.175 52 R HN 0.791 nan 8.270 nan 0.000 0.464 53 G N 1.284 110.135 108.800 0.085 0.000 2.602 53 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.310 53 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.310 53 G C 1.069 176.011 174.900 0.071 0.000 1.183 53 G CA 1.279 46.421 45.100 0.069 0.000 0.979 53 G HN 0.648 nan 8.290 nan 0.000 0.545 54 S N 0.929 116.668 115.700 0.065 0.000 2.359 54 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 54 S C 2.174 176.807 174.600 0.055 0.000 1.038 54 S CA 2.269 60.502 58.200 0.055 0.000 1.051 54 S CB -0.530 62.700 63.200 0.050 0.000 0.944 54 S HN 0.838 nan 8.310 nan 0.000 0.433 55 R N 1.749 122.299 120.500 0.084 0.000 2.162 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.245 55 R C 2.422 178.721 176.300 -0.002 0.000 1.129 55 R CA 2.127 58.266 56.100 0.066 0.000 0.940 55 R CB -0.836 29.633 30.300 0.281 0.000 0.875 55 R HN 0.557 nan 8.270 nan 0.000 0.437 56 K N -0.031 120.423 120.400 0.090 0.000 2.034 56 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 56 K C 1.666 178.275 176.600 0.015 0.000 1.051 56 K CA 1.925 58.257 56.287 0.076 0.000 0.931 56 K CB -0.281 32.278 32.500 0.097 0.000 0.715 56 K HN 0.323 nan 8.250 nan 0.000 0.446 57 S N 0.302 116.017 115.700 0.024 0.000 2.803 57 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 57 S C 0.134 174.732 174.600 -0.004 0.000 0.953 57 S CA 0.142 58.353 58.200 0.019 0.000 0.983 57 S CB -0.469 62.761 63.200 0.049 0.000 0.784 57 S HN 0.305 nan 8.310 nan 0.000 0.498 58 T N -0.495 114.038 114.554 -0.034 0.000 2.797 58 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 58 T C -1.770 172.903 174.700 -0.045 0.000 0.991 58 T CA -2.098 59.983 62.100 -0.031 0.000 0.979 58 T CB 1.889 70.745 68.868 -0.020 0.000 0.943 58 T HN -0.064 nan 8.240 nan 0.000 0.444 59 P HA -0.129 nan 4.420 nan 0.000 0.220 59 P C 1.239 178.547 177.300 0.013 0.000 1.144 59 P CA 0.690 63.782 63.100 -0.013 0.000 0.800 59 P CB -0.070 31.630 31.700 -0.000 0.000 0.772 60 F N 2.055 121.918 119.950 -0.145 0.000 2.031 60 F HA -0.103 4.424 4.527 -0.000 0.000 0.295 60 F C 2.438 178.090 175.800 -0.246 0.000 1.133 60 F CA 1.500 59.396 58.000 -0.174 0.000 1.188 60 F CB -1.290 37.589 39.000 -0.203 0.000 0.974 60 F HN -0.057 nan 8.300 nan 0.000 0.473 61 A N 0.576 123.051 122.820 -0.576 0.000 1.958 61 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 61 A C 2.441 179.851 177.584 -0.290 0.000 1.178 61 A CA 2.369 53.950 52.037 -0.758 0.000 0.642 61 A CB -1.680 16.921 19.000 -0.664 0.000 0.816 61 A HN 0.617 nan 8.150 nan 0.000 0.453 62 A N 0.252 122.966 122.820 -0.177 0.000 1.841 62 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 62 A C 2.238 179.769 177.584 -0.090 0.000 1.199 62 A CA 2.190 54.175 52.037 -0.087 0.000 0.621 62 A CB -0.935 18.029 19.000 -0.060 0.000 0.835 62 A HN 0.804 nan 8.150 nan 0.000 0.445 63 Q N 0.304 120.043 119.800 -0.101 0.000 2.045 63 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 63 Q C 1.660 177.600 176.000 -0.100 0.000 0.991 63 Q CA 2.787 58.544 55.803 -0.077 0.000 0.851 63 Q CB -1.148 27.574 28.738 -0.026 0.000 0.911 63 Q HN 0.791 nan 8.270 nan 0.000 0.418 64 V N -2.145 117.654 119.914 -0.192 0.000 3.383 64 V HA 0.127 4.247 4.120 -0.000 0.000 0.272 64 V C 1.759 177.827 176.094 -0.043 0.000 1.181 64 V CA 1.284 63.499 62.300 -0.143 0.000 1.171 64 V CB -0.678 30.992 31.823 -0.254 0.000 0.800 64 V HN 0.492 nan 8.190 nan 0.000 0.515 65 A N -0.461 122.342 122.820 -0.027 0.000 2.167 65 A HA 0.705 5.025 4.320 -0.000 0.000 0.208 65 A C 2.236 179.828 177.584 0.013 0.000 1.198 65 A CA 0.910 52.962 52.037 0.026 0.000 0.863 65 A CB -0.163 18.874 19.000 0.063 0.000 0.904 65 A HN 0.770 nan 8.150 nan 0.000 0.484 66 A N 0.226 123.033 122.820 -0.023 0.000 1.874 66 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 66 A C 1.890 179.423 177.584 -0.085 0.000 1.189 66 A CA 1.698 53.706 52.037 -0.048 0.000 0.615 66 A CB -0.411 18.550 19.000 -0.064 0.000 0.830 66 A HN 0.515 nan 8.150 nan 0.000 0.443 67 E N -0.310 119.846 120.200 -0.073 0.000 2.028 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 67 E C 2.243 178.818 176.600 -0.043 0.000 0.988 67 E CA 1.198 57.557 56.400 -0.069 0.000 0.799 67 E CB -0.161 29.518 29.700 -0.036 0.000 0.755 67 E HN 0.485 nan 8.360 nan 0.000 0.447 68 R N -0.303 120.182 120.500 -0.026 0.000 2.154 68 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 68 R C 1.182 177.469 176.300 -0.021 0.000 1.155 68 R CA 1.294 57.383 56.100 -0.018 0.000 0.979 68 R CB -0.563 29.732 30.300 -0.009 0.000 0.869 68 R HN 0.299 nan 8.270 nan 0.000 0.452 69 C N -0.219 119.071 119.300 -0.017 0.000 2.694 69 C HA 0.520 4.980 4.460 -0.000 0.000 0.455 69 C C 0.947 175.919 174.990 -0.030 0.000 1.293 69 C CA 0.252 59.267 59.018 -0.005 0.000 1.614 69 C CB -1.304 26.458 27.740 0.037 0.000 2.015 69 C HN 0.557 nan 8.230 nan 0.000 0.608 70 A N -0.001 122.814 122.820 -0.009 0.000 1.428 70 A HA 0.157 4.477 4.320 -0.000 0.000 0.209 70 A C 1.507 179.144 177.584 0.089 0.000 1.887 70 A CA 0.453 52.531 52.037 0.068 0.000 1.545 70 A CB -0.655 18.322 19.000 -0.038 0.000 1.456 70 A HN 0.367 nan 8.150 nan 0.000 0.330 71 D N 1.160 121.586 120.400 0.044 0.000 2.280 71 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 71 D C 1.356 177.654 176.300 -0.003 0.000 0.988 71 D CA 1.714 55.730 54.000 0.028 0.000 0.886 71 D CB -0.020 40.786 40.800 0.009 0.000 0.914 71 D HN 0.571 nan 8.370 nan 0.000 0.473 72 A N -0.712 122.095 122.820 -0.021 0.000 2.571 72 A HA 0.341 4.661 4.320 -0.000 0.000 0.274 72 A C 1.282 178.821 177.584 -0.075 0.000 1.196 72 A CA 0.182 52.181 52.037 -0.063 0.000 0.957 72 A CB 0.571 19.515 19.000 -0.093 0.000 1.150 72 A HN 0.137 nan 8.150 nan 0.000 0.539 73 V N -3.723 116.179 119.914 -0.020 0.000 3.309 73 V HA 0.370 4.490 4.120 -0.000 0.000 0.268 73 V C 0.840 176.966 176.094 0.053 0.000 1.631 73 V CA 0.804 63.105 62.300 0.001 0.000 1.018 73 V CB -0.408 31.454 31.823 0.066 0.000 0.841 73 V HN 0.200 nan 8.190 nan 0.000 0.418 74 K N 1.313 121.770 120.400 0.096 0.000 2.790 74 K HA 0.152 4.472 4.320 -0.000 0.000 0.229 74 K C 0.826 177.426 176.600 -0.001 0.000 1.040 74 K CA 0.370 56.721 56.287 0.107 0.000 1.211 74 K CB 0.170 32.771 32.500 0.168 0.000 1.002 74 K HN 0.589 nan 8.250 nan 0.000 0.479 75 E N -0.565 119.590 120.200 -0.075 0.000 2.460 75 E HA -0.053 4.297 4.350 -0.000 0.000 0.200 75 E C 0.318 176.864 176.600 -0.090 0.000 1.011 75 E CA 0.230 56.559 56.400 -0.118 0.000 0.912 75 E CB -0.085 29.498 29.700 -0.195 0.000 0.953 75 E HN 0.313 nan 8.360 nan 0.000 0.494 76 Y N 1.523 121.824 120.300 0.002 0.000 2.553 76 Y HA 0.257 4.807 4.550 -0.000 0.000 0.303 76 Y C 1.361 177.254 175.900 -0.012 0.000 1.194 76 Y CA 0.206 58.306 58.100 0.001 0.000 1.305 76 Y CB -0.395 38.075 38.460 0.016 0.000 1.045 76 Y HN 0.152 nan 8.280 nan 0.000 0.514 77 G N 1.435 110.290 108.800 0.091 0.000 2.324 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.292 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.292 77 G C -0.125 174.774 174.900 -0.002 0.000 1.079 77 G CA 0.072 45.185 45.100 0.022 0.000 1.026 77 G HN 0.262 nan 8.290 nan 0.000 0.506 78 I N -0.715 119.836 120.570 -0.033 0.000 2.347 78 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 78 I C 1.072 177.081 176.117 -0.179 0.000 1.090 78 I CA -0.510 60.752 61.300 -0.063 0.000 1.314 78 I CB 0.662 38.661 38.000 -0.002 0.000 1.423 78 I HN -0.013 nan 8.210 nan 0.000 0.503 79 K N 4.569 124.910 120.400 -0.099 0.000 2.005 79 K HA 0.102 4.422 4.320 -0.000 0.000 0.214 79 K C 0.420 176.969 176.600 -0.085 0.000 1.030 79 K CA 0.982 57.207 56.287 -0.103 0.000 0.955 79 K CB 0.057 32.526 32.500 -0.052 0.000 0.767 79 K HN 0.615 nan 8.250 nan 0.000 0.446 80 N N 1.428 120.115 118.700 -0.022 0.000 2.370 80 N HA 0.329 5.069 4.740 -0.000 0.000 0.303 80 N C -0.658 174.885 175.510 0.055 0.000 1.103 80 N CA -0.487 52.573 53.050 0.018 0.000 0.848 80 N CB 1.607 40.101 38.487 0.012 0.000 1.235 80 N HN 0.053 nan 8.380 nan 0.000 0.496 81 L N -1.096 120.180 121.223 0.088 0.000 2.580 81 L HA 0.457 4.797 4.340 -0.000 0.000 0.266 81 L C 0.072 176.974 176.870 0.053 0.000 0.955 81 L CA -0.922 53.971 54.840 0.089 0.000 0.886 81 L CB 1.103 43.257 42.059 0.158 0.000 1.263 81 L HN 0.499 nan 8.230 nan 0.000 0.406 82 E N 2.570 122.780 120.200 0.017 0.000 2.404 82 E HA 0.397 4.747 4.350 -0.000 0.000 0.261 82 E C -0.826 175.751 176.600 -0.039 0.000 1.074 82 E CA -0.510 55.884 56.400 -0.010 0.000 0.917 82 E CB 2.275 31.961 29.700 -0.022 0.000 0.965 82 E HN 0.412 nan 8.360 nan 0.000 0.433 83 V N 3.655 123.541 119.914 -0.046 0.000 2.409 83 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 83 V C 0.089 176.130 176.094 -0.089 0.000 1.020 83 V CA -0.570 61.690 62.300 -0.066 0.000 0.848 83 V CB 1.172 32.973 31.823 -0.036 0.000 0.990 83 V HN 0.645 nan 8.190 nan 0.000 0.430 84 M N 5.066 124.577 119.600 -0.148 0.000 2.364 84 M HA 0.718 5.198 4.480 -0.000 0.000 0.334 84 M C -1.196 175.086 176.300 -0.030 0.000 1.107 84 M CA -0.776 54.455 55.300 -0.115 0.000 0.988 84 M CB 2.236 34.702 32.600 -0.223 0.000 1.673 84 M HN 0.351 nan 8.290 nan 0.000 0.441 85 V N 3.218 123.131 119.914 -0.001 0.000 2.686 85 V HA 0.565 4.684 4.120 -0.000 0.000 0.306 85 V C -0.819 175.277 176.094 0.004 0.000 1.065 85 V CA -0.815 61.488 62.300 0.006 0.000 0.894 85 V CB 2.467 34.277 31.823 -0.021 0.000 1.004 85 V HN 0.896 nan 8.190 nan 0.000 0.424 86 K N 2.855 123.251 120.400 -0.007 0.000 2.435 86 K HA 0.925 5.245 4.320 -0.000 0.000 0.251 86 K C -0.031 176.493 176.600 -0.128 0.000 0.954 86 K CA -0.108 56.157 56.287 -0.038 0.000 0.820 86 K CB 2.425 34.929 32.500 0.007 0.000 1.292 86 K HN 1.535 nan 8.250 nan 0.000 0.436 87 G N 1.436 110.156 108.800 -0.134 0.000 2.758 87 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 87 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 87 G C -2.925 171.829 174.900 -0.242 0.000 1.389 87 G CA -0.391 44.588 45.100 -0.202 0.000 0.845 87 G HN 0.534 nan 8.290 nan 0.000 0.572 88 P HA 0.600 nan 4.420 nan 0.000 0.296 88 P C 1.398 178.388 177.300 -0.516 0.000 1.351 88 P CA 1.572 64.406 63.100 -0.445 0.000 0.829 88 P CB -0.135 31.211 31.700 -0.590 0.000 2.109 89 G N 0.055 108.418 108.800 -0.729 0.000 2.641 89 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.254 89 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.254 89 G C -2.057 172.712 174.900 -0.218 0.000 1.315 89 G CA 0.116 44.942 45.100 -0.457 0.000 0.907 89 G HN 0.487 nan 8.290 nan 0.000 0.572 90 P HA 0.178 nan 4.420 nan 0.000 0.327 90 P C 1.846 179.094 177.300 -0.087 0.000 1.414 90 P CA 1.705 64.757 63.100 -0.080 0.000 0.823 90 P CB -0.790 30.878 31.700 -0.054 0.000 1.899 91 G N -0.194 108.568 108.800 -0.063 0.000 2.868 91 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.368 91 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.368 91 G C 1.255 176.119 174.900 -0.060 0.000 1.209 91 G CA 2.732 47.798 45.100 -0.057 0.000 1.065 91 G HN 0.759 nan 8.290 nan 0.000 0.679 92 R N -0.419 120.035 120.500 -0.078 0.000 3.570 92 R HA -0.357 3.983 4.340 -0.000 0.000 0.400 92 R C 2.457 178.727 176.300 -0.051 0.000 0.601 92 R CA 3.983 60.038 56.100 -0.075 0.000 0.561 92 R CB -1.647 28.601 30.300 -0.087 0.000 0.620 92 R HN 0.948 nan 8.270 nan 0.000 0.312 93 E N -0.898 119.276 120.200 -0.043 0.000 2.162 93 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 93 E C 1.750 178.335 176.600 -0.025 0.000 0.953 93 E CA 0.754 57.136 56.400 -0.030 0.000 0.849 93 E CB -0.409 29.276 29.700 -0.025 0.000 0.810 93 E HN 0.442 nan 8.360 nan 0.000 0.470 94 S N 1.233 116.919 115.700 -0.024 0.000 2.389 94 S HA -0.357 4.113 4.470 -0.000 0.000 0.229 94 S C 2.253 176.841 174.600 -0.020 0.000 1.048 94 S CA 2.834 61.025 58.200 -0.015 0.000 1.117 94 S CB -1.245 61.948 63.200 -0.012 0.000 1.020 94 S HN 0.477 nan 8.310 nan 0.000 0.430 95 T N 1.325 115.861 114.554 -0.030 0.000 2.653 95 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 95 T C 1.738 176.412 174.700 -0.043 0.000 1.037 95 T CA 2.125 64.203 62.100 -0.037 0.000 1.159 95 T CB -0.775 68.072 68.868 -0.035 0.000 0.859 95 T HN 0.540 nan 8.240 nan 0.000 0.449 96 I N 0.214 120.762 120.570 -0.036 0.000 2.208 96 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 96 I C 2.920 179.020 176.117 -0.029 0.000 1.097 96 I CA 1.523 62.801 61.300 -0.036 0.000 1.363 96 I CB -0.448 37.537 38.000 -0.024 0.000 1.051 96 I HN 0.266 nan 8.210 nan 0.000 0.413 97 R N 1.020 121.509 120.500 -0.018 0.000 2.113 97 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 97 R C 2.462 178.757 176.300 -0.008 0.000 1.129 97 R CA 1.817 57.913 56.100 -0.006 0.000 0.915 97 R CB -0.806 29.495 30.300 0.001 0.000 0.837 97 R HN 0.359 nan 8.270 nan 0.000 0.430 98 A N 1.112 123.925 122.820 -0.013 0.000 2.084 98 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 98 A C 2.069 179.618 177.584 -0.059 0.000 1.161 98 A CA 1.185 53.211 52.037 -0.019 0.000 0.653 98 A CB -0.469 18.519 19.000 -0.019 0.000 0.802 98 A HN 0.257 nan 8.150 nan 0.000 0.457 99 L N 0.306 121.474 121.223 -0.092 0.000 1.973 99 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 99 L C 2.172 178.979 176.870 -0.105 0.000 1.073 99 L CA 2.535 57.260 54.840 -0.191 0.000 0.746 99 L CB -0.725 41.231 42.059 -0.173 0.000 0.891 99 L HN 0.489 nan 8.230 nan 0.000 0.433 100 N N 0.049 118.748 118.700 -0.003 0.000 2.223 100 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 100 N C 1.490 177.060 175.510 0.100 0.000 1.016 100 N CA 1.343 54.442 53.050 0.082 0.000 0.863 100 N CB -0.289 38.232 38.487 0.057 0.000 0.983 100 N HN 0.441 nan 8.380 nan 0.000 0.429 101 A N -0.908 121.946 122.820 0.057 0.000 2.263 101 A HA 0.330 4.650 4.320 -0.000 0.000 0.205 101 A C 1.465 179.102 177.584 0.090 0.000 1.226 101 A CA 0.950 53.024 52.037 0.061 0.000 0.810 101 A CB -0.728 18.296 19.000 0.038 0.000 0.784 101 A HN 0.402 nan 8.150 nan 0.000 0.486 102 A N -1.969 120.943 122.820 0.153 0.000 2.535 102 A HA 0.489 4.809 4.320 -0.000 0.000 0.273 102 A C 1.532 179.312 177.584 0.327 0.000 1.267 102 A CA 0.801 52.986 52.037 0.247 0.000 0.940 102 A CB -0.646 18.524 19.000 0.283 0.000 1.101 102 A HN 1.705 nan 8.150 nan 0.000 0.521 103 G N -1.082 107.852 108.800 0.222 0.000 2.179 103 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 103 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 103 G C 0.012 174.985 174.900 0.121 0.000 0.977 103 G CA 0.140 45.314 45.100 0.124 0.000 0.641 103 G HN 0.351 nan 8.290 nan 0.000 0.533 104 F N 1.503 121.460 119.950 0.011 0.000 2.578 104 F HA 0.362 4.889 4.527 -0.000 0.000 0.376 104 F C 1.395 177.201 175.800 0.009 0.000 1.085 104 F CA -0.333 57.674 58.000 0.012 0.000 1.260 104 F CB 0.573 39.582 39.000 0.015 0.000 1.095 104 F HN -0.060 nan 8.300 nan 0.000 0.573 105 R N 5.231 125.794 120.500 0.105 0.000 2.248 105 R HA 0.177 4.517 4.340 -0.000 0.000 0.337 105 R C -0.229 176.122 176.300 0.085 0.000 1.085 105 R CA -0.284 55.856 56.100 0.067 0.000 0.934 105 R CB -0.079 30.233 30.300 0.019 0.000 1.034 105 R HN 0.766 nan 8.270 nan 0.000 0.465 106 I N 6.046 126.663 120.570 0.077 0.000 2.352 106 I HA -0.044 4.126 4.170 -0.000 0.000 0.303 106 I C 0.769 176.907 176.117 0.035 0.000 1.194 106 I CA 0.091 61.426 61.300 0.060 0.000 1.518 106 I CB 0.368 38.396 38.000 0.046 0.000 1.489 106 I HN 0.609 nan 8.210 nan 0.000 0.702 107 T N 5.007 119.580 114.554 0.033 0.000 2.443 107 T HA -0.190 4.160 4.350 -0.000 0.000 0.248 107 T C 0.727 175.433 174.700 0.011 0.000 1.247 107 T CA 1.130 63.241 62.100 0.019 0.000 1.261 107 T CB -0.183 68.695 68.868 0.016 0.000 0.867 107 T HN 0.572 nan 8.240 nan 0.000 0.394 108 N N 0.509 119.212 118.700 0.004 0.000 2.461 108 N HA 0.359 5.099 4.740 -0.000 0.000 0.284 108 N C -1.366 174.137 175.510 -0.011 0.000 1.049 108 N CA -0.385 52.664 53.050 -0.002 0.000 0.889 108 N CB 0.601 39.087 38.487 -0.003 0.000 1.365 108 N HN 0.262 nan 8.380 nan 0.000 0.499 109 I N 1.831 122.395 120.570 -0.010 0.000 2.612 109 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 109 I C 0.705 176.811 176.117 -0.018 0.000 1.011 109 I CA -0.251 61.039 61.300 -0.018 0.000 1.326 109 I CB 1.484 39.475 38.000 -0.014 0.000 1.427 109 I HN 0.590 nan 8.210 nan 0.000 0.537 110 T N -0.016 114.524 114.554 -0.024 0.000 2.696 110 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 110 T C -1.240 173.452 174.700 -0.014 0.000 1.095 110 T CA -0.817 61.274 62.100 -0.016 0.000 1.026 110 T CB 2.443 71.302 68.868 -0.014 0.000 1.390 110 T HN 0.634 nan 8.240 nan 0.000 0.513 111 D N 0.804 121.202 120.400 -0.003 0.000 2.470 111 D HA 0.271 4.911 4.640 -0.000 0.000 0.233 111 D C -0.489 175.819 176.300 0.013 0.000 1.372 111 D CA -0.576 53.424 54.000 0.000 0.000 0.994 111 D CB 1.930 42.726 40.800 -0.007 0.000 1.377 111 D HN 0.636 nan 8.370 nan 0.000 0.586 112 V N 1.501 121.430 119.914 0.027 0.000 2.812 112 V HA 0.377 4.497 4.120 -0.000 0.000 0.344 112 V C 0.312 176.427 176.094 0.035 0.000 1.244 112 V CA -0.495 61.828 62.300 0.039 0.000 1.447 112 V CB -0.193 31.668 31.823 0.063 0.000 1.534 112 V HN 0.426 nan 8.190 nan 0.000 0.590 113 T N 5.095 119.660 114.554 0.018 0.000 2.743 113 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 113 T C -2.079 172.636 174.700 0.025 0.000 0.908 113 T CA -0.476 61.630 62.100 0.009 0.000 1.092 113 T CB 0.472 69.334 68.868 -0.010 0.000 0.882 113 T HN 0.547 nan 8.240 nan 0.000 0.531 114 P HA 0.015 nan 4.420 nan 0.000 0.255 114 P C -0.420 176.910 177.300 0.051 0.000 1.161 114 P CA 0.157 63.283 63.100 0.043 0.000 0.768 114 P CB 0.299 32.024 31.700 0.042 0.000 0.746 115 I N 5.968 126.580 120.570 0.069 0.000 2.503 115 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 115 I C -2.004 174.204 176.117 0.152 0.000 1.078 115 I CA -2.778 58.570 61.300 0.080 0.000 1.184 115 I CB 1.507 39.541 38.000 0.057 0.000 1.353 115 I HN 0.164 nan 8.210 nan 0.000 0.490 116 P HA 0.087 nan 4.420 nan 0.000 0.269 116 P C -0.715 176.774 177.300 0.314 0.000 1.217 116 P CA 0.101 63.313 63.100 0.186 0.000 0.783 116 P CB 0.497 32.253 31.700 0.093 0.000 0.898 117 H N 0.541 119.615 119.070 0.007 0.000 2.638 117 H HA 0.241 4.797 4.556 -0.000 0.000 0.293 117 H C 0.004 175.335 175.328 0.005 0.000 1.316 117 H CA -0.683 55.368 56.048 0.006 0.000 1.099 117 H CB -1.527 28.238 29.762 0.005 0.000 1.515 117 H HN 0.454 nan 8.280 nan 0.000 0.505 118 N N 0.279 119.044 118.700 0.109 0.000 2.643 118 N HA -0.141 4.599 4.740 -0.000 0.000 0.267 118 N C 0.710 176.253 175.510 0.054 0.000 1.158 118 N CA 0.236 53.324 53.050 0.062 0.000 0.684 118 N CB -0.474 38.040 38.487 0.044 0.000 0.879 118 N HN 0.683 nan 8.380 nan 0.000 0.553 119 G N 0.024 108.851 108.800 0.046 0.000 2.593 119 G HA2 0.176 4.136 3.960 -0.000 0.000 0.212 119 G HA3 0.176 4.136 3.960 -0.000 0.000 0.212 119 G C 1.045 175.956 174.900 0.020 0.000 1.934 119 G CA 0.736 45.854 45.100 0.029 0.000 0.861 119 G HN 0.567 nan 8.290 nan 0.000 0.629 120 C N -0.450 118.860 119.300 0.017 0.000 2.457 120 C HA 0.620 5.080 4.460 -0.000 0.000 0.262 120 C C 0.814 175.811 174.990 0.012 0.000 2.638 120 C CA -0.662 58.363 59.018 0.012 0.000 1.785 120 C CB -0.627 27.119 27.740 0.010 0.000 1.919 120 C HN 0.406 nan 8.230 nan 0.000 0.507 121 R N 0.540 121.045 120.500 0.008 0.000 2.711 121 R HA 0.529 4.868 4.340 -0.000 0.000 0.284 121 R C -2.681 173.622 176.300 0.005 0.000 0.968 121 R CA -0.827 55.276 56.100 0.006 0.000 0.924 121 R CB 0.945 31.247 30.300 0.003 0.000 1.162 121 R HN 0.573 nan 8.270 nan 0.000 0.465 122 P HA 0.220 nan 4.420 nan 0.000 0.277 122 P C -2.497 174.800 177.300 -0.005 0.000 1.240 122 P CA -1.365 61.735 63.100 -0.000 0.000 0.798 122 P CB 0.129 31.827 31.700 -0.003 0.000 0.979 123 P HA 0.048 nan 4.420 nan 0.000 0.269 123 P C 0.759 178.050 177.300 -0.016 0.000 1.263 123 P CA -0.137 62.956 63.100 -0.011 0.000 0.813 123 P CB 0.909 32.601 31.700 -0.013 0.000 0.868 124 K N 4.260 124.652 120.400 -0.014 0.000 2.049 124 K HA -0.274 4.046 4.320 -0.000 0.000 0.219 124 K C 0.882 177.469 176.600 -0.022 0.000 1.056 124 K CA 1.854 58.132 56.287 -0.016 0.000 0.946 124 K CB -0.153 32.339 32.500 -0.012 0.000 0.723 124 K HN 0.338 nan 8.250 nan 0.000 0.453 125 K N -0.800 119.588 120.400 -0.021 0.000 2.334 125 K HA -0.259 4.061 4.320 -0.000 0.000 0.118 125 K C -0.558 176.025 176.600 -0.029 0.000 1.375 125 K CA 1.825 58.097 56.287 -0.026 0.000 0.671 125 K CB -0.696 31.785 32.500 -0.032 0.000 0.495 125 K HN 0.329 nan 8.250 nan 0.000 1.014 126 R N 1.256 121.733 120.500 -0.038 0.000 4.048 126 R HA -0.222 4.118 4.340 -0.000 0.000 0.110 126 R C 0.366 176.648 176.300 -0.031 0.000 0.432 126 R CA 1.290 57.366 56.100 -0.040 0.000 0.770 126 R CB -0.819 29.447 30.300 -0.057 0.000 1.125 126 R HN 0.592 nan 8.270 nan 0.000 0.220 127 R N 2.229 122.714 120.500 -0.025 0.000 2.640 127 R HA 0.117 4.457 4.340 -0.000 0.000 0.240 127 R C -0.110 176.180 176.300 -0.017 0.000 1.519 127 R CA -0.302 55.786 56.100 -0.020 0.000 1.570 127 R CB 0.436 30.726 30.300 -0.016 0.000 1.446 127 R HN 0.301 nan 8.270 nan 0.000 0.738 128 V N 0.000 119.903 119.914 -0.019 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 128 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556