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 2qp0_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 0.000 176.087 176.300 -0.356 0.000 0.893 12 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 12 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 13 K N 1.567 121.587 120.400 -0.634 0.000 2.418 13 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 13 K C -0.430 176.014 176.600 -0.261 0.000 1.035 13 K CA 0.253 56.306 56.287 -0.390 0.000 1.003 13 K CB 0.221 32.490 32.500 -0.386 0.000 0.793 13 K HN 0.148 nan 8.250 nan 0.000 0.494 14 Q N -0.031 119.602 119.800 -0.278 0.000 2.779 14 Q HA -0.145 4.195 4.340 -0.000 0.000 0.160 14 Q C 0.333 176.310 176.000 -0.039 0.000 1.477 14 Q CA 0.366 56.107 55.803 -0.104 0.000 0.547 14 Q CB -1.115 27.580 28.738 -0.070 0.000 0.695 14 Q HN 0.127 nan 8.270 nan 0.000 0.316 15 V N -0.252 119.685 119.914 0.039 0.000 3.137 15 V HA 0.005 4.125 4.120 -0.000 0.000 0.236 15 V C 1.473 177.612 176.094 0.075 0.000 1.260 15 V CA 0.853 63.198 62.300 0.074 0.000 1.244 15 V CB 0.397 32.308 31.823 0.146 0.000 1.016 15 V HN 0.830 nan 8.190 nan 0.000 0.477 16 S N 0.457 116.213 115.700 0.093 0.000 2.378 16 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 16 S C 0.215 174.877 174.600 0.104 0.000 1.229 16 S CA 1.841 60.090 58.200 0.082 0.000 1.607 16 S CB -0.925 62.302 63.200 0.046 0.000 2.074 16 S HN 0.989 nan 8.310 nan 0.000 0.620 17 D N -0.637 119.823 120.400 0.100 0.000 2.891 17 D HA 0.582 5.222 4.640 -0.000 0.000 0.224 17 D C -0.094 176.251 176.300 0.074 0.000 1.321 17 D CA 0.274 54.328 54.000 0.091 0.000 0.929 17 D CB 1.122 41.960 40.800 0.064 0.000 1.551 17 D HN 0.381 nan 8.370 nan 0.000 0.574 18 G N 0.072 108.908 108.800 0.060 0.000 2.976 18 G HA2 0.687 4.647 3.960 -0.000 0.000 0.276 18 G HA3 0.687 4.647 3.960 -0.000 0.000 0.276 18 G C -0.931 173.951 174.900 -0.030 0.000 1.207 18 G CA -0.203 44.914 45.100 0.029 0.000 0.803 18 G HN 0.847 nan 8.290 nan 0.000 0.572 19 V N -2.777 117.094 119.914 -0.071 0.000 2.864 19 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 19 V C 0.010 175.973 176.094 -0.219 0.000 1.073 19 V CA -0.689 61.504 62.300 -0.178 0.000 0.956 19 V CB 1.512 33.165 31.823 -0.283 0.000 1.023 19 V HN 1.668 nan 8.190 nan 0.000 0.435 20 A N 1.892 124.553 122.820 -0.266 0.000 2.802 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.344 20 A C -0.044 177.436 177.584 -0.173 0.000 1.215 20 A CA -0.523 51.391 52.037 -0.205 0.000 0.821 20 A CB -0.512 18.354 19.000 -0.224 0.000 1.099 20 A HN 0.923 nan 8.150 nan 0.000 0.479 21 H N 1.568 120.623 119.070 -0.025 0.000 2.964 21 H HA 0.151 4.707 4.556 -0.000 0.000 0.328 21 H C -0.394 174.939 175.328 0.008 0.000 1.030 21 H CA 1.009 57.054 56.048 -0.005 0.000 1.445 21 H CB 0.725 30.489 29.762 0.002 0.000 1.449 21 H HN 0.495 nan 8.280 nan 0.000 0.581 22 I N 3.863 124.506 120.570 0.122 0.000 2.448 22 I HA 0.005 4.175 4.170 -0.000 0.000 0.281 22 I C 0.014 176.187 176.117 0.093 0.000 1.027 22 I CA -0.488 60.861 61.300 0.082 0.000 1.111 22 I CB 0.912 38.925 38.000 0.021 0.000 1.236 22 I HN 0.519 nan 8.210 nan 0.000 0.452 23 H N 6.297 125.372 119.070 0.009 0.000 2.914 23 H HA 0.536 5.092 4.556 -0.000 0.000 0.264 23 H C -0.072 175.240 175.328 -0.026 0.000 1.433 23 H CA -0.379 55.659 56.048 -0.017 0.000 1.342 23 H CB 0.701 30.443 29.762 -0.033 0.000 1.582 23 H HN 0.659 nan 8.280 nan 0.000 0.525 24 A N 4.599 127.265 122.820 -0.256 0.000 2.621 24 A HA 0.376 4.696 4.320 -0.000 0.000 0.329 24 A C 0.541 177.908 177.584 -0.362 0.000 1.458 24 A CA -0.171 51.729 52.037 -0.229 0.000 1.052 24 A CB -0.530 18.377 19.000 -0.155 0.000 1.142 24 A HN 0.770 nan 8.150 nan 0.000 0.523 25 S N 1.107 116.603 115.700 -0.340 0.000 2.598 25 S HA 0.532 5.002 4.470 -0.000 0.000 0.267 25 S C 0.497 174.983 174.600 -0.190 0.000 1.189 25 S CA -0.063 57.970 58.200 -0.279 0.000 1.010 25 S CB 0.038 63.175 63.200 -0.106 0.000 1.084 25 S HN 0.382 nan 8.310 nan 0.000 0.541 26 F N 0.905 120.831 119.950 -0.041 0.000 2.698 26 F HA 0.366 4.893 4.527 -0.000 0.000 0.295 26 F C 1.764 177.564 175.800 -0.001 0.000 1.124 26 F CA 0.094 58.083 58.000 -0.018 0.000 1.426 26 F CB -0.133 38.859 39.000 -0.013 0.000 1.120 26 F HN 0.478 nan 8.300 nan 0.000 0.583 27 N N -0.632 118.177 118.700 0.183 0.000 2.159 27 N HA 0.115 4.855 4.740 -0.000 0.000 0.217 27 N C -0.529 175.040 175.510 0.098 0.000 1.223 27 N CA 0.190 53.316 53.050 0.127 0.000 0.896 27 N CB 0.722 39.272 38.487 0.104 0.000 1.064 27 N HN 0.267 nan 8.380 nan 0.000 0.518 28 N N -0.980 117.770 118.700 0.083 0.000 3.348 28 N HA 0.204 4.944 4.740 -0.000 0.000 0.233 28 N C -1.901 173.646 175.510 0.062 0.000 1.440 28 N CA -0.218 52.882 53.050 0.082 0.000 0.887 28 N CB 1.369 39.907 38.487 0.086 0.000 1.410 28 N HN -0.252 nan 8.380 nan 0.000 0.502 29 T N 1.284 115.884 114.554 0.077 0.000 2.993 29 T HA 0.547 4.897 4.350 -0.000 0.000 0.312 29 T C -1.073 173.682 174.700 0.093 0.000 1.115 29 T CA -0.537 61.603 62.100 0.067 0.000 1.027 29 T CB 1.021 69.919 68.868 0.050 0.000 1.116 29 T HN 0.452 nan 8.240 nan 0.000 0.464 30 I N -0.097 120.539 120.570 0.110 0.000 2.534 30 I HA 0.680 4.850 4.170 -0.000 0.000 0.286 30 I C -0.551 175.639 176.117 0.122 0.000 1.094 30 I CA -1.492 59.877 61.300 0.115 0.000 1.055 30 I CB 1.770 39.809 38.000 0.065 0.000 1.225 30 I HN 0.435 nan 8.210 nan 0.000 0.435 31 V N 1.637 121.626 119.914 0.125 0.000 2.350 31 V HA 0.583 4.702 4.120 -0.000 0.000 0.276 31 V C 0.122 176.305 176.094 0.149 0.000 1.028 31 V CA -0.045 62.318 62.300 0.105 0.000 0.860 31 V CB 0.811 32.664 31.823 0.050 0.000 0.990 31 V HN 0.795 nan 8.190 nan 0.000 0.453 32 T N 7.333 121.981 114.554 0.157 0.000 2.770 32 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 32 T C -0.026 174.752 174.700 0.130 0.000 0.997 32 T CA -0.235 61.983 62.100 0.197 0.000 0.949 32 T CB 0.761 69.735 68.868 0.177 0.000 0.941 32 T HN 0.556 nan 8.240 nan 0.000 0.457 33 I N 5.269 125.876 120.570 0.060 0.000 2.308 33 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 33 I C 1.230 177.361 176.117 0.022 0.000 1.078 33 I CA -0.188 61.104 61.300 -0.014 0.000 1.292 33 I CB -0.328 37.624 38.000 -0.080 0.000 1.423 33 I HN 0.644 nan 8.210 nan 0.000 0.493 34 T N 2.709 117.302 114.554 0.065 0.000 2.942 34 T HA 0.434 4.784 4.350 -0.000 0.000 0.289 34 T C -0.126 174.617 174.700 0.071 0.000 1.044 34 T CA -0.929 61.226 62.100 0.093 0.000 1.023 34 T CB 2.456 71.433 68.868 0.183 0.000 1.123 34 T HN 0.552 nan 8.240 nan 0.000 0.512 35 D N 0.618 121.072 120.400 0.091 0.000 2.360 35 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 35 D C 0.825 177.167 176.300 0.069 0.000 1.184 35 D CA -0.662 53.392 54.000 0.090 0.000 0.930 35 D CB 0.723 41.590 40.800 0.111 0.000 1.161 35 D HN 0.689 nan 8.370 nan 0.000 0.447 36 R N -0.307 120.225 120.500 0.054 0.000 2.397 36 R HA -0.110 4.230 4.340 -0.000 0.000 0.213 36 R C 1.568 177.898 176.300 0.049 0.000 1.102 36 R CA 0.784 56.907 56.100 0.039 0.000 1.040 36 R CB -0.032 30.287 30.300 0.031 0.000 0.844 36 R HN 0.445 nan 8.270 nan 0.000 0.478 37 Q N -1.379 118.457 119.800 0.062 0.000 2.287 37 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 37 Q C 1.449 177.491 176.000 0.071 0.000 0.946 37 Q CA 1.425 57.263 55.803 0.058 0.000 0.868 37 Q CB 0.946 29.715 28.738 0.052 0.000 0.967 37 Q HN 0.499 nan 8.270 nan 0.000 0.516 38 G N 0.785 109.641 108.800 0.092 0.000 2.507 38 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.205 38 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.205 38 G C -0.263 174.678 174.900 0.069 0.000 0.996 38 G CA -0.636 44.525 45.100 0.101 0.000 0.776 38 G HN 0.119 nan 8.290 nan 0.000 0.532 39 N N 1.643 120.388 118.700 0.076 0.000 2.408 39 N HA 0.512 5.252 4.740 -0.000 0.000 0.257 39 N C 0.572 176.130 175.510 0.080 0.000 1.064 39 N CA 0.509 53.601 53.050 0.069 0.000 0.952 39 N CB 1.723 40.257 38.487 0.078 0.000 1.093 39 N HN 0.534 nan 8.380 nan 0.000 0.490 40 A N 2.750 125.613 122.820 0.071 0.000 2.546 40 A HA 0.116 4.436 4.320 -0.000 0.000 0.243 40 A C 1.154 178.761 177.584 0.039 0.000 1.063 40 A CA 0.125 52.213 52.037 0.085 0.000 0.757 40 A CB -0.003 19.069 19.000 0.120 0.000 0.991 40 A HN 0.785 nan 8.150 nan 0.000 0.503 41 L N 1.988 123.191 121.223 -0.033 0.000 2.731 41 L HA 0.460 4.800 4.340 -0.000 0.000 0.240 41 L C 0.971 177.655 176.870 -0.311 0.000 1.120 41 L CA 0.478 55.159 54.840 -0.266 0.000 0.913 41 L CB 0.016 41.872 42.059 -0.338 0.000 1.213 41 L HN 0.919 nan 8.230 nan 0.000 0.515 42 G N -0.133 108.593 108.800 -0.123 0.000 2.376 42 G HA2 0.323 4.283 3.960 -0.000 0.000 0.302 42 G HA3 0.323 4.283 3.960 -0.000 0.000 0.302 42 G C -2.379 172.505 174.900 -0.027 0.000 1.586 42 G CA -0.692 44.292 45.100 -0.193 0.000 0.907 42 G HN 0.083 nan 8.290 nan 0.000 0.655 43 W N 0.122 121.383 121.300 -0.065 0.000 3.167 43 W HA 0.838 5.498 4.660 -0.000 0.000 0.324 43 W C -0.452 176.040 176.519 -0.045 0.000 1.230 43 W CA -1.125 56.191 57.345 -0.048 0.000 1.184 43 W CB 1.278 30.713 29.460 -0.042 0.000 1.414 43 W HN 1.371 nan 8.180 nan 0.000 0.551 44 A N 1.207 124.213 122.820 0.311 0.000 2.344 44 A HA 0.884 5.204 4.320 -0.000 0.000 0.307 44 A C -0.873 176.901 177.584 0.315 0.000 1.151 44 A CA -0.719 51.436 52.037 0.198 0.000 0.842 44 A CB 1.777 20.817 19.000 0.067 0.000 1.350 44 A HN 0.742 nan 8.150 nan 0.000 0.459 45 T N -1.038 113.629 114.554 0.189 0.000 3.548 45 T HA 0.497 4.847 4.350 -0.000 0.000 0.329 45 T C 0.731 175.461 174.700 0.050 0.000 0.960 45 T CA 0.476 62.663 62.100 0.145 0.000 1.041 45 T CB 0.625 69.609 68.868 0.194 0.000 1.065 45 T HN 1.778 nan 8.240 nan 0.000 0.459 46 A N 4.336 127.196 122.820 0.067 0.000 1.870 46 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 46 A C 2.369 179.977 177.584 0.041 0.000 1.224 46 A CA 2.770 54.865 52.037 0.098 0.000 0.650 46 A CB -1.557 17.538 19.000 0.159 0.000 0.836 46 A HN 1.299 nan 8.150 nan 0.000 0.454 47 G N -1.377 107.467 108.800 0.073 0.000 2.422 47 G HA2 0.068 4.028 3.960 -0.000 0.000 0.218 47 G HA3 0.068 4.028 3.960 -0.000 0.000 0.218 47 G C 1.421 176.287 174.900 -0.057 0.000 1.146 47 G CA 1.253 46.383 45.100 0.050 0.000 0.769 47 G HN 0.917 nan 8.290 nan 0.000 0.547 48 G N 0.059 108.838 108.800 -0.035 0.000 2.650 48 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 48 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 48 G C 1.738 176.557 174.900 -0.135 0.000 1.136 48 G CA 0.915 45.995 45.100 -0.034 0.000 0.789 48 G HN 0.377 nan 8.290 nan 0.000 0.536 49 S N -0.333 115.205 115.700 -0.269 0.000 2.555 49 S HA 0.284 4.754 4.470 -0.000 0.000 0.230 49 S C 1.831 176.105 174.600 -0.543 0.000 0.978 49 S CA 1.082 59.042 58.200 -0.400 0.000 0.934 49 S CB 0.067 62.969 63.200 -0.497 0.000 0.766 49 S HN 0.896 nan 8.310 nan 0.000 0.533 50 G N 1.123 109.615 108.800 -0.514 0.000 3.753 50 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.196 50 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.196 50 G C -0.139 174.600 174.900 -0.269 0.000 1.538 50 G CA -0.379 44.493 45.100 -0.379 0.000 1.040 50 G HN 0.439 nan 8.290 nan 0.000 0.427 51 F N 3.268 123.202 119.950 -0.026 0.000 2.410 51 F HA 0.948 5.475 4.527 -0.000 0.000 0.348 51 F C 0.559 176.358 175.800 -0.003 0.000 1.106 51 F CA -1.595 56.397 58.000 -0.012 0.000 1.163 51 F CB 0.554 39.543 39.000 -0.018 0.000 1.129 51 F HN 0.139 nan 8.300 nan 0.000 0.516 52 R N 1.325 121.960 120.500 0.224 0.000 3.024 52 R HA 0.747 5.087 4.340 -0.000 0.000 0.224 52 R C 0.938 177.318 176.300 0.134 0.000 1.490 52 R CA -0.394 55.797 56.100 0.152 0.000 1.057 52 R CB -0.110 30.240 30.300 0.083 0.000 1.723 52 R HN 0.932 nan 8.270 nan 0.000 0.520 53 G N 0.441 109.295 108.800 0.090 0.000 2.596 53 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.304 53 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.304 53 G C 1.008 175.946 174.900 0.063 0.000 1.189 53 G CA 1.580 46.721 45.100 0.067 0.000 0.986 53 G HN 0.672 nan 8.290 nan 0.000 0.548 54 S N 0.414 116.141 115.700 0.046 0.000 2.336 54 S HA -0.050 4.420 4.470 -0.000 0.000 0.214 54 S C 2.191 176.797 174.600 0.011 0.000 1.032 54 S CA 1.908 60.125 58.200 0.028 0.000 1.001 54 S CB -0.475 62.733 63.200 0.014 0.000 0.953 54 S HN 0.733 nan 8.310 nan 0.000 0.430 55 R N 2.342 122.825 120.500 -0.027 0.000 2.153 55 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 55 R C 2.436 178.638 176.300 -0.164 0.000 1.158 55 R CA 2.028 58.027 56.100 -0.168 0.000 0.975 55 R CB -0.769 29.339 30.300 -0.319 0.000 0.871 55 R HN 0.867 nan 8.270 nan 0.000 0.450 56 K N -0.378 120.076 120.400 0.091 0.000 2.360 56 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 56 K C 1.194 177.873 176.600 0.131 0.000 1.046 56 K CA 1.602 58.035 56.287 0.244 0.000 0.945 56 K CB -0.026 32.627 32.500 0.255 0.000 0.750 56 K HN -0.138 nan 8.250 nan 0.000 0.464 57 S N 1.202 116.946 115.700 0.073 0.000 2.560 57 S HA 0.114 4.584 4.470 -0.000 0.000 0.227 57 S C -0.655 173.976 174.600 0.052 0.000 1.280 57 S CA -0.406 57.838 58.200 0.073 0.000 1.260 57 S CB -0.278 62.972 63.200 0.082 0.000 1.002 57 S HN 0.525 nan 8.310 nan 0.000 0.509 58 T N -1.325 113.249 114.554 0.033 0.000 2.883 58 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 58 T C -2.276 172.458 174.700 0.058 0.000 1.117 58 T CA -1.540 60.579 62.100 0.032 0.000 1.006 58 T CB 1.701 70.570 68.868 0.002 0.000 1.191 58 T HN -0.055 nan 8.240 nan 0.000 0.508 59 P HA -0.069 nan 4.420 nan 0.000 0.217 59 P C 1.491 178.890 177.300 0.165 0.000 1.150 59 P CA 0.891 64.044 63.100 0.090 0.000 0.832 59 P CB -0.085 31.656 31.700 0.069 0.000 0.787 60 F N 1.453 121.389 119.950 -0.023 0.000 2.063 60 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 60 F C 2.351 178.186 175.800 0.058 0.000 1.109 60 F CA 1.429 59.420 58.000 -0.015 0.000 1.212 60 F CB -0.490 38.454 39.000 -0.092 0.000 0.973 60 F HN -0.047 nan 8.300 nan 0.000 0.480 61 A N 0.805 123.618 122.820 -0.012 0.000 1.894 61 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 61 A C 2.346 179.996 177.584 0.111 0.000 1.237 61 A CA 2.706 54.820 52.037 0.128 0.000 0.660 61 A CB -1.766 17.379 19.000 0.243 0.000 0.835 61 A HN 0.630 nan 8.150 nan 0.000 0.461 62 A N -1.226 121.653 122.820 0.099 0.000 1.917 62 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 62 A C 2.227 179.856 177.584 0.075 0.000 1.182 62 A CA 2.282 54.365 52.037 0.078 0.000 0.633 62 A CB -0.695 18.344 19.000 0.065 0.000 0.819 62 A HN 0.750 nan 8.150 nan 0.000 0.448 63 Q N -0.584 119.283 119.800 0.111 0.000 2.020 63 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 63 Q C 2.063 178.117 176.000 0.090 0.000 0.982 63 Q CA 2.267 58.151 55.803 0.135 0.000 0.838 63 Q CB -0.314 28.578 28.738 0.256 0.000 0.899 63 Q HN 0.591 nan 8.270 nan 0.000 0.423 64 V N -0.061 119.861 119.914 0.014 0.000 2.626 64 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 64 V C 1.832 177.903 176.094 -0.038 0.000 1.067 64 V CA 1.862 64.137 62.300 -0.041 0.000 1.081 64 V CB -0.474 31.230 31.823 -0.199 0.000 0.686 64 V HN 0.481 nan 8.190 nan 0.000 0.468 65 A N 0.471 123.280 122.820 -0.018 0.000 1.835 65 A HA 0.163 4.483 4.320 -0.000 0.000 0.213 65 A C 2.557 180.143 177.584 0.004 0.000 1.210 65 A CA 1.902 53.927 52.037 -0.019 0.000 0.605 65 A CB -1.394 17.615 19.000 0.016 0.000 0.860 65 A HN 0.943 nan 8.150 nan 0.000 0.447 66 A N 0.993 123.828 122.820 0.025 0.000 1.903 66 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 66 A C 2.004 179.605 177.584 0.029 0.000 1.191 66 A CA 2.335 54.386 52.037 0.023 0.000 0.638 66 A CB -0.970 18.046 19.000 0.025 0.000 0.823 66 A HN 0.811 nan 8.150 nan 0.000 0.451 67 E N -0.548 119.678 120.200 0.043 0.000 2.110 67 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 67 E C 2.130 178.746 176.600 0.026 0.000 0.988 67 E CA 1.180 57.614 56.400 0.056 0.000 0.804 67 E CB -0.399 29.339 29.700 0.063 0.000 0.745 67 E HN 0.638 nan 8.360 nan 0.000 0.458 68 R N 0.628 121.124 120.500 -0.006 0.000 2.237 68 R HA -0.098 4.242 4.340 -0.000 0.000 0.219 68 R C 2.325 178.590 176.300 -0.059 0.000 1.080 68 R CA 1.326 57.401 56.100 -0.041 0.000 0.995 68 R CB -0.269 29.988 30.300 -0.072 0.000 0.875 68 R HN 0.493 nan 8.270 nan 0.000 0.462 69 C N -1.232 118.044 119.300 -0.039 0.000 2.541 69 C HA 0.363 4.823 4.460 -0.000 0.000 0.284 69 C C 2.731 177.708 174.990 -0.023 0.000 1.341 69 C CA 0.369 59.349 59.018 -0.064 0.000 1.732 69 C CB -0.538 27.180 27.740 -0.038 0.000 2.126 69 C HN 0.504 nan 8.230 nan 0.000 0.505 70 A N 1.934 124.782 122.820 0.047 0.000 1.903 70 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 70 A C 2.083 179.744 177.584 0.128 0.000 1.191 70 A CA 2.525 54.666 52.037 0.174 0.000 0.638 70 A CB -1.201 18.002 19.000 0.339 0.000 0.823 70 A HN 0.840 nan 8.150 nan 0.000 0.451 71 D N 0.138 120.576 120.400 0.063 0.000 2.309 71 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 71 D C 1.445 177.741 176.300 -0.006 0.000 0.968 71 D CA 1.337 55.351 54.000 0.023 0.000 0.882 71 D CB -0.147 40.656 40.800 0.005 0.000 0.918 71 D HN 0.392 nan 8.370 nan 0.000 0.503 72 A N 0.246 123.046 122.820 -0.034 0.000 2.303 72 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 72 A C 2.041 179.570 177.584 -0.092 0.000 1.205 72 A CA 0.571 52.559 52.037 -0.082 0.000 0.875 72 A CB 0.243 19.150 19.000 -0.155 0.000 0.910 72 A HN 0.289 nan 8.150 nan 0.000 0.501 73 V N -4.510 115.380 119.914 -0.041 0.000 3.539 73 V HA 0.256 4.376 4.120 -0.000 0.000 0.262 73 V C 1.458 177.600 176.094 0.079 0.000 1.381 73 V CA 0.779 63.042 62.300 -0.061 0.000 1.060 73 V CB -0.328 31.454 31.823 -0.068 0.000 0.842 73 V HN 0.235 nan 8.190 nan 0.000 0.445 74 K N 0.821 121.294 120.400 0.121 0.000 2.280 74 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 74 K C 1.928 178.586 176.600 0.096 0.000 1.047 74 K CA 1.491 57.843 56.287 0.109 0.000 0.942 74 K CB -0.012 32.498 32.500 0.015 0.000 0.739 74 K HN 0.562 nan 8.250 nan 0.000 0.457 75 E N -0.066 120.197 120.200 0.106 0.000 2.204 75 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 75 E C 1.323 178.043 176.600 0.201 0.000 0.990 75 E CA 1.038 57.510 56.400 0.119 0.000 0.821 75 E CB -0.397 29.370 29.700 0.112 0.000 0.750 75 E HN 0.356 nan 8.360 nan 0.000 0.477 76 Y N 0.916 121.229 120.300 0.021 0.000 2.680 76 Y HA 0.155 4.705 4.550 -0.000 0.000 0.303 76 Y C 1.235 177.150 175.900 0.025 0.000 1.166 76 Y CA 0.572 58.688 58.100 0.025 0.000 1.344 76 Y CB -0.339 38.145 38.460 0.040 0.000 1.002 76 Y HN 0.161 nan 8.280 nan 0.000 0.537 77 G N 1.236 110.121 108.800 0.141 0.000 2.417 77 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.291 77 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.291 77 G C -0.464 174.486 174.900 0.083 0.000 1.094 77 G CA -0.042 45.098 45.100 0.066 0.000 1.146 77 G HN 0.094 nan 8.290 nan 0.000 0.519 78 I N -0.128 120.500 120.570 0.098 0.000 2.525 78 I HA 0.567 4.737 4.170 -0.000 0.000 0.301 78 I C 0.670 176.792 176.117 0.009 0.000 0.992 78 I CA -0.966 60.420 61.300 0.144 0.000 1.162 78 I CB 1.559 39.777 38.000 0.364 0.000 1.332 78 I HN 0.092 nan 8.210 nan 0.000 0.458 79 K N 3.092 123.527 120.400 0.058 0.000 2.485 79 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 79 K C 0.078 176.737 176.600 0.098 0.000 1.344 79 K CA 0.404 56.681 56.287 -0.017 0.000 0.948 79 K CB 0.528 33.024 32.500 -0.006 0.000 1.454 79 K HN 0.846 nan 8.250 nan 0.000 0.502 80 N N 1.145 119.941 118.700 0.159 0.000 2.238 80 N HA 0.619 5.359 4.740 -0.000 0.000 0.302 80 N C -0.499 175.114 175.510 0.173 0.000 1.072 80 N CA -0.865 52.290 53.050 0.174 0.000 0.792 80 N CB 2.383 40.925 38.487 0.091 0.000 1.425 80 N HN 0.002 nan 8.380 nan 0.000 0.478 81 L N -2.453 118.848 121.223 0.130 0.000 2.600 81 L HA 0.658 4.998 4.340 -0.000 0.000 0.257 81 L C -1.238 175.618 176.870 -0.023 0.000 1.048 81 L CA -1.051 53.806 54.840 0.028 0.000 0.869 81 L CB 2.042 44.068 42.059 -0.056 0.000 1.482 81 L HN 0.562 nan 8.230 nan 0.000 0.408 82 E N 0.464 120.628 120.200 -0.060 0.000 2.267 82 E HA 0.640 4.990 4.350 -0.000 0.000 0.258 82 E C -1.243 175.288 176.600 -0.115 0.000 1.074 82 E CA -1.079 55.279 56.400 -0.071 0.000 0.915 82 E CB 2.591 32.250 29.700 -0.069 0.000 1.186 82 E HN 0.415 nan 8.360 nan 0.000 0.439 83 V N 1.670 121.525 119.914 -0.100 0.000 2.443 83 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 83 V C -0.860 175.173 176.094 -0.101 0.000 1.021 83 V CA -0.643 61.592 62.300 -0.108 0.000 0.848 83 V CB 1.289 33.068 31.823 -0.073 0.000 0.998 83 V HN 0.573 nan 8.190 nan 0.000 0.424 84 M N 6.129 125.648 119.600 -0.134 0.000 2.023 84 M HA 0.578 5.058 4.480 -0.000 0.000 0.325 84 M C -0.934 175.363 176.300 -0.005 0.000 0.963 84 M CA -0.101 55.151 55.300 -0.080 0.000 0.928 84 M CB 1.350 33.857 32.600 -0.155 0.000 1.429 84 M HN 0.441 nan 8.290 nan 0.000 0.404 85 V N 4.624 124.537 119.914 -0.002 0.000 2.628 85 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 85 V C -0.560 175.533 176.094 -0.002 0.000 1.045 85 V CA -0.857 61.443 62.300 -0.000 0.000 0.905 85 V CB 2.001 33.810 31.823 -0.023 0.000 0.997 85 V HN 0.771 nan 8.190 nan 0.000 0.436 86 K N 2.202 122.592 120.400 -0.015 0.000 2.508 86 K HA 0.873 5.193 4.320 -0.000 0.000 0.260 86 K C -0.170 176.358 176.600 -0.120 0.000 0.949 86 K CA -0.277 55.989 56.287 -0.035 0.000 0.834 86 K CB 2.323 34.833 32.500 0.016 0.000 1.365 86 K HN 1.496 nan 8.250 nan 0.000 0.437 87 G N 1.844 110.566 108.800 -0.130 0.000 2.716 87 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 87 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 87 G C -2.525 172.221 174.900 -0.257 0.000 1.337 87 G CA -0.389 44.584 45.100 -0.213 0.000 0.829 87 G HN 0.566 nan 8.290 nan 0.000 0.599 88 P HA 0.517 nan 4.420 nan 0.000 0.322 88 P C 1.255 178.231 177.300 -0.541 0.000 1.414 88 P CA 1.511 64.356 63.100 -0.425 0.000 0.876 88 P CB -0.182 31.222 31.700 -0.494 0.000 2.176 89 G N -0.077 108.259 108.800 -0.773 0.000 2.894 89 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.247 89 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.247 89 G C -2.519 172.279 174.900 -0.169 0.000 1.442 89 G CA -0.190 44.618 45.100 -0.487 0.000 0.897 89 G HN 0.599 nan 8.290 nan 0.000 0.550 90 P HA 0.351 nan 4.420 nan 0.000 0.275 90 P C 1.249 178.536 177.300 -0.020 0.000 1.270 90 P CA 1.436 64.531 63.100 -0.008 0.000 0.791 90 P CB 0.057 31.778 31.700 0.034 0.000 1.089 91 G N -0.060 108.746 108.800 0.009 0.000 2.205 91 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 91 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 91 G C 1.452 176.344 174.900 -0.013 0.000 0.977 91 G CA 0.549 45.658 45.100 0.015 0.000 0.652 91 G HN 0.552 nan 8.290 nan 0.000 0.539 92 R N 0.578 121.055 120.500 -0.039 0.000 2.105 92 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 92 R C 2.254 178.535 176.300 -0.032 0.000 1.135 92 R CA 2.347 58.412 56.100 -0.058 0.000 0.967 92 R CB -0.303 29.949 30.300 -0.079 0.000 0.861 92 R HN 0.767 nan 8.270 nan 0.000 0.442 93 E N -1.740 118.451 120.200 -0.014 0.000 2.306 93 E HA 0.051 4.401 4.350 -0.000 0.000 0.201 93 E C 1.664 178.271 176.600 0.011 0.000 0.874 93 E CA 0.374 56.772 56.400 -0.004 0.000 0.972 93 E CB -0.232 29.467 29.700 -0.001 0.000 0.957 93 E HN 0.084 nan 8.360 nan 0.000 0.492 94 S N 0.948 116.662 115.700 0.023 0.000 2.390 94 S HA -0.328 4.142 4.470 -0.000 0.000 0.234 94 S C 2.219 176.847 174.600 0.046 0.000 1.063 94 S CA 2.359 60.586 58.200 0.045 0.000 1.108 94 S CB -0.681 62.559 63.200 0.067 0.000 0.975 94 S HN 0.403 nan 8.310 nan 0.000 0.442 95 T N 1.117 115.691 114.554 0.034 0.000 2.624 95 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 95 T C 1.692 176.401 174.700 0.015 0.000 1.041 95 T CA 1.994 64.111 62.100 0.027 0.000 1.159 95 T CB -0.666 68.210 68.868 0.013 0.000 0.863 95 T HN 0.512 nan 8.240 nan 0.000 0.434 96 I N 0.803 121.375 120.570 0.005 0.000 2.069 96 I HA -0.245 3.925 4.170 -0.000 0.000 0.237 96 I C 3.019 179.148 176.117 0.019 0.000 1.053 96 I CA 1.632 62.931 61.300 -0.002 0.000 1.311 96 I CB -0.491 37.506 38.000 -0.004 0.000 1.030 96 I HN 0.199 nan 8.210 nan 0.000 0.398 97 R N 1.124 121.641 120.500 0.028 0.000 2.179 97 R HA -0.269 4.071 4.340 -0.000 0.000 0.238 97 R C 2.327 178.660 176.300 0.055 0.000 1.119 97 R CA 2.142 58.266 56.100 0.040 0.000 0.915 97 R CB -1.584 28.739 30.300 0.040 0.000 0.870 97 R HN 0.501 nan 8.270 nan 0.000 0.432 98 A N 1.168 124.026 122.820 0.064 0.000 1.948 98 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 98 A C 2.309 179.946 177.584 0.089 0.000 1.177 98 A CA 1.412 53.497 52.037 0.081 0.000 0.636 98 A CB -0.563 18.492 19.000 0.092 0.000 0.815 98 A HN 0.234 nan 8.150 nan 0.000 0.449 99 L N 1.377 122.639 121.223 0.065 0.000 1.989 99 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 99 L C 2.358 179.328 176.870 0.167 0.000 1.071 99 L CA 2.623 57.499 54.840 0.060 0.000 0.749 99 L CB -0.834 41.197 42.059 -0.047 0.000 0.890 99 L HN 0.692 nan 8.230 nan 0.000 0.431 100 N N 0.001 118.777 118.700 0.127 0.000 2.244 100 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 100 N C 1.620 177.218 175.510 0.146 0.000 1.016 100 N CA 1.304 54.455 53.050 0.168 0.000 0.866 100 N CB -0.153 38.393 38.487 0.099 0.000 0.980 100 N HN 0.403 nan 8.380 nan 0.000 0.430 101 A N 0.492 123.379 122.820 0.110 0.000 2.178 101 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 101 A C 2.231 179.866 177.584 0.084 0.000 1.157 101 A CA 1.345 53.432 52.037 0.083 0.000 0.689 101 A CB -0.646 18.397 19.000 0.072 0.000 0.787 101 A HN 0.528 nan 8.150 nan 0.000 0.465 102 A N -1.818 121.081 122.820 0.132 0.000 2.208 102 A HA 0.420 4.740 4.320 -0.000 0.000 0.209 102 A C 1.606 179.186 177.584 -0.008 0.000 1.161 102 A CA 1.186 53.284 52.037 0.103 0.000 0.782 102 A CB -0.569 18.561 19.000 0.215 0.000 0.816 102 A HN 1.795 nan 8.150 nan 0.000 0.477 103 G N -2.161 106.642 108.800 0.005 0.000 2.151 103 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.156 103 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.156 103 G C -0.269 174.529 174.900 -0.171 0.000 1.017 103 G CA -0.380 44.665 45.100 -0.092 0.000 0.686 103 G HN 0.203 nan 8.290 nan 0.000 0.503 104 F N 0.409 120.364 119.950 0.009 0.000 2.404 104 F HA 0.627 5.154 4.527 -0.000 0.000 0.345 104 F C 1.038 176.841 175.800 0.006 0.000 1.110 104 F CA -0.975 57.029 58.000 0.008 0.000 1.130 104 F CB 1.419 40.423 39.000 0.007 0.000 1.129 104 F HN 0.062 nan 8.300 nan 0.000 0.500 105 R N 5.307 125.927 120.500 0.201 0.000 2.891 105 R HA 0.303 4.643 4.340 -0.000 0.000 0.248 105 R C -0.271 176.098 176.300 0.116 0.000 1.439 105 R CA -0.171 55.999 56.100 0.117 0.000 1.288 105 R CB -0.584 29.760 30.300 0.074 0.000 1.212 105 R HN 0.751 nan 8.270 nan 0.000 0.605 106 I N 2.749 123.378 120.570 0.099 0.000 2.872 106 I HA -0.055 4.115 4.170 -0.000 0.000 0.291 106 I C 0.798 176.936 176.117 0.035 0.000 1.216 106 I CA 1.003 62.336 61.300 0.054 0.000 1.424 106 I CB 1.022 39.043 38.000 0.035 0.000 1.351 106 I HN 0.903 nan 8.210 nan 0.000 0.592 107 T N 2.111 116.676 114.554 0.018 0.000 3.115 107 T HA 0.357 4.707 4.350 -0.000 0.000 0.256 107 T C 0.323 175.024 174.700 0.003 0.000 0.970 107 T CA -0.277 61.831 62.100 0.013 0.000 1.010 107 T CB -0.004 68.872 68.868 0.014 0.000 1.151 107 T HN 0.631 nan 8.240 nan 0.000 0.479 108 N N -0.303 118.392 118.700 -0.008 0.000 2.509 108 N HA 0.783 5.523 4.740 -0.000 0.000 0.280 108 N C -1.762 173.735 175.510 -0.022 0.000 1.306 108 N CA -0.813 52.229 53.050 -0.013 0.000 0.782 108 N CB 2.226 40.705 38.487 -0.015 0.000 1.493 108 N HN 0.266 nan 8.380 nan 0.000 0.498 109 I N 0.603 121.161 120.570 -0.020 0.000 2.599 109 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 109 I C -1.286 174.821 176.117 -0.017 0.000 1.168 109 I CA -0.444 60.842 61.300 -0.023 0.000 1.060 109 I CB 1.966 39.956 38.000 -0.017 0.000 1.249 109 I HN 0.389 nan 8.210 nan 0.000 0.442 110 T N 2.085 116.627 114.554 -0.020 0.000 2.824 110 T HA 0.221 4.571 4.350 -0.000 0.000 0.282 110 T C -0.607 174.090 174.700 -0.005 0.000 0.993 110 T CA -0.534 61.560 62.100 -0.009 0.000 0.967 110 T CB 2.092 70.957 68.868 -0.005 0.000 0.960 110 T HN 0.419 nan 8.240 nan 0.000 0.441 111 D N 2.728 123.127 120.400 -0.002 0.000 2.517 111 D HA 0.203 4.843 4.640 -0.000 0.000 0.220 111 D C 1.468 177.773 176.300 0.007 0.000 1.158 111 D CA -0.568 53.431 54.000 -0.003 0.000 0.992 111 D CB 0.122 40.917 40.800 -0.008 0.000 1.058 111 D HN 0.374 nan 8.370 nan 0.000 0.516 112 V N 0.909 120.834 119.914 0.018 0.000 3.383 112 V HA -0.028 4.092 4.120 -0.000 0.000 0.272 112 V C 0.908 177.015 176.094 0.021 0.000 1.181 112 V CA 0.068 62.386 62.300 0.030 0.000 1.171 112 V CB -1.735 30.122 31.823 0.057 0.000 0.800 112 V HN 0.359 nan 8.190 nan 0.000 0.515 113 T N 5.330 119.888 114.554 0.006 0.000 2.656 113 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 113 T C -1.688 173.017 174.700 0.008 0.000 1.017 113 T CA 0.031 62.128 62.100 -0.005 0.000 1.216 113 T CB -0.033 68.822 68.868 -0.022 0.000 0.989 113 T HN 0.587 nan 8.240 nan 0.000 0.507 114 P HA 0.260 nan 4.420 nan 0.000 0.271 114 P C -0.584 176.727 177.300 0.019 0.000 1.220 114 P CA -0.389 62.718 63.100 0.012 0.000 0.768 114 P CB 0.261 31.967 31.700 0.009 0.000 0.848 115 I N 1.830 122.417 120.570 0.029 0.000 2.560 115 I HA 0.417 4.587 4.170 -0.000 0.000 0.278 115 I C -2.469 173.693 176.117 0.074 0.000 1.089 115 I CA -2.567 58.767 61.300 0.058 0.000 1.086 115 I CB 1.421 39.468 38.000 0.079 0.000 1.202 115 I HN 0.084 nan 8.210 nan 0.000 0.471 116 P HA 0.169 nan 4.420 nan 0.000 0.271 116 P C -0.638 176.744 177.300 0.137 0.000 1.216 116 P CA 0.009 63.102 63.100 -0.013 0.000 0.776 116 P CB 0.543 32.235 31.700 -0.014 0.000 0.881 117 H N 1.955 121.029 119.070 0.006 0.000 2.966 117 H HA 0.207 4.763 4.556 -0.000 0.000 0.217 117 H C 0.226 175.557 175.328 0.005 0.000 1.906 117 H CA -0.541 55.510 56.048 0.005 0.000 1.351 117 H CB -1.592 28.172 29.762 0.004 0.000 1.722 117 H HN 0.554 nan 8.280 nan 0.000 0.562 118 N N 0.159 118.925 118.700 0.111 0.000 2.681 118 N HA -0.126 4.614 4.740 -0.000 0.000 0.265 118 N C 0.634 176.168 175.510 0.040 0.000 1.157 118 N CA 0.213 53.300 53.050 0.062 0.000 0.674 118 N CB -0.495 38.025 38.487 0.055 0.000 0.887 118 N HN 0.697 nan 8.380 nan 0.000 0.557 119 G N -0.087 108.728 108.800 0.025 0.000 2.992 119 G HA2 0.259 4.219 3.960 -0.000 0.000 0.201 119 G HA3 0.259 4.219 3.960 -0.000 0.000 0.201 119 G C 0.456 175.360 174.900 0.008 0.000 2.057 119 G CA 0.148 45.253 45.100 0.008 0.000 0.800 119 G HN 0.498 nan 8.290 nan 0.000 0.700 120 C N 0.863 120.165 119.300 0.004 0.000 2.689 120 C HA 0.427 4.887 4.460 -0.000 0.000 0.409 120 C C 1.052 176.047 174.990 0.009 0.000 1.293 120 C CA -0.468 58.553 59.018 0.005 0.000 2.136 120 C CB -0.010 27.732 27.740 0.003 0.000 2.719 120 C HN 0.490 nan 8.230 nan 0.000 0.644 121 R N 3.527 124.032 120.500 0.008 0.000 2.242 121 R HA 0.212 4.552 4.340 -0.000 0.000 0.334 121 R C -1.841 174.465 176.300 0.009 0.000 1.071 121 R CA -0.688 55.417 56.100 0.009 0.000 0.922 121 R CB 0.379 30.683 30.300 0.006 0.000 1.023 121 R HN 0.650 nan 8.270 nan 0.000 0.458 122 P HA 0.127 nan 4.420 nan 0.000 0.269 122 P C -2.498 174.807 177.300 0.009 0.000 1.215 122 P CA -0.911 62.197 63.100 0.013 0.000 0.780 122 P CB 0.092 31.803 31.700 0.017 0.000 0.898 123 P HA 0.134 nan 4.420 nan 0.000 0.275 123 P C 0.614 177.915 177.300 0.002 0.000 1.227 123 P CA -0.203 62.900 63.100 0.005 0.000 0.781 123 P CB 1.477 33.181 31.700 0.005 0.000 0.906 124 K N 1.770 122.169 120.400 -0.001 0.000 1.969 124 K HA -0.100 4.220 4.320 -0.000 0.000 0.220 124 K C 0.707 177.302 176.600 -0.008 0.000 1.040 124 K CA 0.960 57.245 56.287 -0.004 0.000 0.981 124 K CB -0.440 32.057 32.500 -0.004 0.000 0.746 124 K HN 0.490 nan 8.250 nan 0.000 0.444 125 K N -0.622 119.773 120.400 -0.008 0.000 1.903 125 K HA -0.210 4.110 4.320 -0.000 0.000 0.489 125 K C -0.778 175.811 176.600 -0.017 0.000 1.748 125 K CA 0.963 57.243 56.287 -0.012 0.000 0.898 125 K CB -0.518 31.974 32.500 -0.012 0.000 1.381 125 K HN 0.303 nan 8.250 nan 0.000 0.745 126 R N 0.489 120.975 120.500 -0.024 0.000 2.193 126 R HA -0.216 4.124 4.340 -0.000 0.000 0.295 126 R C -0.149 176.136 176.300 -0.025 0.000 1.096 126 R CA 1.054 57.136 56.100 -0.031 0.000 1.042 126 R CB -1.223 29.051 30.300 -0.043 0.000 2.840 126 R HN 0.615 nan 8.270 nan 0.000 0.515 127 R N 1.323 121.810 120.500 -0.021 0.000 2.734 127 R HA 0.207 4.547 4.340 -0.000 0.000 0.242 127 R C -0.518 175.773 176.300 -0.016 0.000 1.617 127 R CA -0.120 55.970 56.100 -0.017 0.000 1.572 127 R CB 0.525 30.817 30.300 -0.013 0.000 1.477 127 R HN 0.319 nan 8.270 nan 0.000 0.707 128 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 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556