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 3bt0_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA SRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.998 174.990 0.013 0.000 1.270 10 C CA 0.000 59.035 59.018 0.028 0.000 1.963 10 C CB 0.000 27.784 27.740 0.073 0.000 2.134 11 P HA 0.120 nan 4.420 nan 0.000 0.240 11 P C -0.059 177.193 177.300 -0.081 0.000 1.190 11 P CA 0.493 63.610 63.100 0.029 0.000 0.781 11 P CB 0.654 32.457 31.700 0.172 0.000 0.931 12 L N -0.043 121.046 121.223 -0.223 0.000 2.441 12 L HA 0.586 4.930 4.340 0.007 0.000 0.270 12 L C -1.085 175.691 176.870 -0.157 0.000 0.973 12 L CA -0.653 54.040 54.840 -0.246 0.000 0.842 12 L CB 1.966 43.683 42.059 -0.570 0.000 1.239 12 L HN -0.233 nan 8.230 nan 0.000 0.406 13 M N 5.158 124.686 119.600 -0.120 0.000 2.530 13 M HA 0.676 5.160 4.480 0.007 0.000 0.307 13 M C -1.845 174.353 176.300 -0.169 0.000 1.161 13 M CA -0.639 54.547 55.300 -0.189 0.000 0.903 13 M CB 2.284 34.758 32.600 -0.210 0.000 1.711 13 M HN 0.379 nan 8.290 nan 0.000 0.451 14 V N 3.871 123.660 119.914 -0.209 0.000 2.588 14 V HA 0.565 4.689 4.120 0.007 0.000 0.304 14 V C -0.733 175.255 176.094 -0.177 0.000 1.042 14 V CA -0.858 61.348 62.300 -0.157 0.000 0.877 14 V CB 2.167 33.914 31.823 -0.128 0.000 0.996 14 V HN 0.840 nan 8.190 nan 0.000 0.425 15 K N 3.181 123.500 120.400 -0.134 0.000 2.443 15 K HA 0.814 5.138 4.320 0.007 0.000 0.252 15 K C -1.880 174.657 176.600 -0.104 0.000 0.933 15 K CA -0.478 55.738 56.287 -0.119 0.000 0.792 15 K CB 2.233 34.677 32.500 -0.093 0.000 1.185 15 K HN 0.496 nan 8.250 nan 0.000 0.425 16 V N 5.552 125.394 119.914 -0.120 0.000 2.531 16 V HA 0.480 4.604 4.120 0.007 0.000 0.301 16 V C -0.566 175.445 176.094 -0.138 0.000 1.034 16 V CA -0.891 61.322 62.300 -0.146 0.000 0.865 16 V CB 1.468 33.157 31.823 -0.224 0.000 0.995 16 V HN 0.690 nan 8.190 nan 0.000 0.424 17 L N 2.934 124.097 121.223 -0.099 0.000 2.333 17 L HA 0.643 4.987 4.340 0.007 0.000 0.269 17 L C -0.588 176.257 176.870 -0.042 0.000 1.010 17 L CA -0.608 54.197 54.840 -0.058 0.000 0.818 17 L CB 2.188 44.241 42.059 -0.010 0.000 1.306 17 L HN 0.553 nan 8.230 nan 0.000 0.430 18 D N 1.211 121.615 120.400 0.007 0.000 2.412 18 D HA 0.326 4.970 4.640 0.007 0.000 0.224 18 D C 0.506 176.912 176.300 0.177 0.000 1.093 18 D CA -0.250 53.822 54.000 0.119 0.000 0.850 18 D CB 2.092 42.989 40.800 0.162 0.000 1.046 18 D HN 0.616 nan 8.370 nan 0.000 0.507 19 A N 3.013 125.961 122.820 0.213 0.000 2.066 19 A HA -0.081 4.242 4.320 0.007 0.000 0.218 19 A C 2.032 179.725 177.584 0.181 0.000 1.157 19 A CA 0.895 53.033 52.037 0.169 0.000 0.670 19 A CB 0.046 19.138 19.000 0.154 0.000 0.804 19 A HN 0.492 nan 8.150 nan 0.000 0.453 20 S N -1.071 114.791 115.700 0.270 0.000 2.425 20 S HA 0.034 4.508 4.470 0.007 0.000 0.225 20 S C 1.906 176.626 174.600 0.199 0.000 1.024 20 S CA 0.729 59.065 58.200 0.227 0.000 0.951 20 S CB -0.105 63.254 63.200 0.265 0.000 0.796 20 S HN 0.637 nan 8.310 nan 0.000 0.498 21 R N -0.557 120.080 120.500 0.229 0.000 2.373 21 R HA 0.260 4.604 4.340 0.007 0.000 0.221 21 R C 0.978 177.350 176.300 0.120 0.000 0.893 21 R CA 0.537 56.739 56.100 0.171 0.000 1.049 21 R CB 0.584 31.001 30.300 0.195 0.000 1.119 21 R HN 0.360 nan 8.270 nan 0.000 0.535 22 G N 2.245 111.115 108.800 0.115 0.000 2.256 22 G HA2 -0.279 3.685 3.960 0.007 0.000 0.272 22 G HA3 -0.279 3.685 3.960 0.007 0.000 0.272 22 G C -0.150 174.791 174.900 0.067 0.000 1.076 22 G CA 0.543 45.691 45.100 0.080 0.000 0.882 22 G HN 0.427 nan 8.290 nan 0.000 0.497 23 S N -1.636 114.108 115.700 0.075 0.000 2.618 23 S HA 0.889 5.363 4.470 0.007 0.000 0.277 23 S C -3.032 171.590 174.600 0.038 0.000 1.138 23 S CA -1.644 56.590 58.200 0.057 0.000 0.844 23 S CB 3.063 66.305 63.200 0.069 0.000 1.127 23 S HN 0.078 nan 8.310 nan 0.000 0.474 24 P HA 0.331 nan 4.420 nan 0.000 0.269 24 P C -0.962 176.322 177.300 -0.026 0.000 1.209 24 P CA -0.160 62.932 63.100 -0.014 0.000 0.776 24 P CB 0.249 31.943 31.700 -0.010 0.000 0.876 25 A N 4.109 126.852 122.820 -0.128 0.000 2.415 25 A HA 0.360 4.684 4.320 0.007 0.000 0.309 25 A C 0.162 177.647 177.584 -0.165 0.000 1.356 25 A CA -0.406 51.458 52.037 -0.288 0.000 0.998 25 A CB -0.991 17.571 19.000 -0.730 0.000 1.145 25 A HN 0.450 nan 8.150 nan 0.000 0.545 26 I N 1.584 122.175 120.570 0.035 0.000 2.440 26 I HA 0.165 4.339 4.170 0.007 0.000 0.294 26 I C 0.560 176.714 176.117 0.063 0.000 0.995 26 I CA -0.353 60.967 61.300 0.033 0.000 1.306 26 I CB 0.791 38.818 38.000 0.045 0.000 1.407 26 I HN 0.881 nan 8.210 nan 0.000 0.501 27 N N 1.788 120.495 118.700 0.011 0.000 2.754 27 N HA -0.142 4.602 4.740 0.007 0.000 0.248 27 N C -0.818 174.705 175.510 0.022 0.000 1.093 27 N CA -0.126 52.932 53.050 0.014 0.000 0.699 27 N CB -0.885 37.617 38.487 0.025 0.000 1.016 27 N HN 0.227 nan 8.380 nan 0.000 0.552 28 V N 0.755 120.649 119.914 -0.034 0.000 2.488 28 V HA 0.514 4.638 4.120 0.007 0.000 0.277 28 V C 0.918 176.974 176.094 -0.062 0.000 1.046 28 V CA -0.348 61.910 62.300 -0.070 0.000 0.986 28 V CB 1.293 32.980 31.823 -0.226 0.000 0.989 28 V HN 0.330 nan 8.190 nan 0.000 0.475 29 A N 5.508 128.314 122.820 -0.023 0.000 2.409 29 A HA 0.629 4.953 4.320 0.007 0.000 0.262 29 A C -0.383 177.181 177.584 -0.034 0.000 1.113 29 A CA -0.223 51.795 52.037 -0.032 0.000 0.790 29 A CB 0.476 19.512 19.000 0.061 0.000 1.046 29 A HN 0.711 nan 8.150 nan 0.000 0.496 30 V N 4.812 124.645 119.914 -0.135 0.000 2.525 30 V HA 0.343 4.467 4.120 0.007 0.000 0.299 30 V C -0.583 175.362 176.094 -0.249 0.000 1.034 30 V CA -0.563 61.673 62.300 -0.107 0.000 0.863 30 V CB 1.466 33.221 31.823 -0.113 0.000 0.999 30 V HN 0.953 nan 8.190 nan 0.000 0.423 31 H N 3.116 122.129 119.070 -0.095 0.000 2.466 31 H HA 0.639 5.200 4.556 0.008 0.000 0.338 31 H C -1.001 174.167 175.328 -0.266 0.000 1.091 31 H CA -0.481 55.440 56.048 -0.212 0.000 1.207 31 H CB 2.548 32.210 29.762 -0.167 0.000 1.466 31 H HN 0.408 nan 8.280 nan 0.000 0.493 32 V N 4.792 124.535 119.914 -0.286 0.000 2.513 32 V HA 0.361 4.485 4.120 0.007 0.000 0.299 32 V C -0.502 175.387 176.094 -0.342 0.000 1.035 32 V CA -0.625 61.601 62.300 -0.123 0.000 0.889 32 V CB 1.151 33.053 31.823 0.132 0.000 0.988 32 V HN 0.498 nan 8.190 nan 0.000 0.440 33 F N 2.522 122.563 119.950 0.151 0.000 2.593 33 F HA 0.737 5.268 4.527 0.007 0.000 0.320 33 F C 0.124 176.044 175.800 0.200 0.000 1.060 33 F CA -0.826 57.294 58.000 0.200 0.000 0.940 33 F CB 2.009 41.064 39.000 0.092 0.000 1.268 33 F HN 0.301 nan 8.300 nan 0.000 0.475 34 R N 1.784 122.510 120.500 0.376 0.000 2.561 34 R HA 0.344 4.688 4.340 0.007 0.000 0.297 34 R C -0.988 175.333 176.300 0.036 0.000 0.969 34 R CA -0.921 55.134 56.100 -0.075 0.000 0.879 34 R CB 1.713 31.779 30.300 -0.390 0.000 1.178 34 R HN 0.734 nan 8.270 nan 0.000 0.445 35 K N 2.877 123.147 120.400 -0.216 0.000 2.412 35 K HA 0.184 4.508 4.320 0.007 0.000 0.284 35 K C -0.505 175.906 176.600 -0.315 0.000 1.046 35 K CA 0.019 55.995 56.287 -0.518 0.000 0.999 35 K CB 0.835 32.899 32.500 -0.726 0.000 0.941 35 K HN 0.647 nan 8.250 nan 0.000 0.474 36 A N 3.547 126.216 122.820 -0.252 0.000 2.259 36 A HA 0.446 4.770 4.320 0.007 0.000 0.278 36 A C 1.153 178.639 177.584 -0.164 0.000 1.107 36 A CA 0.323 52.269 52.037 -0.151 0.000 0.828 36 A CB 0.509 19.457 19.000 -0.087 0.000 1.111 36 A HN 0.928 nan 8.150 nan 0.000 0.498 37 A N -0.002 122.752 122.820 -0.111 0.000 1.978 37 A HA -0.151 4.173 4.320 0.007 0.000 0.220 37 A C 1.274 178.796 177.584 -0.105 0.000 1.170 37 A CA 2.177 54.155 52.037 -0.099 0.000 0.636 37 A CB -0.735 18.225 19.000 -0.066 0.000 0.810 37 A HN 0.877 nan 8.150 nan 0.000 0.448 38 D N -2.126 118.212 120.400 -0.103 0.000 2.319 38 D HA 0.076 4.720 4.640 0.007 0.000 0.230 38 D C -0.088 176.130 176.300 -0.137 0.000 1.094 38 D CA 0.527 54.468 54.000 -0.099 0.000 0.856 38 D CB -0.255 40.502 40.800 -0.072 0.000 0.915 38 D HN 0.337 nan 8.370 nan 0.000 0.517 39 D N -0.541 119.742 120.400 -0.196 0.000 3.028 39 D HA -0.154 4.490 4.640 0.007 0.000 0.207 39 D C -0.069 176.008 176.300 -0.372 0.000 1.100 39 D CA 1.451 55.280 54.000 -0.285 0.000 0.995 39 D CB -1.776 38.894 40.800 -0.217 0.000 1.108 39 D HN 0.580 nan 8.370 nan 0.000 0.421 40 T N -2.921 111.463 114.554 -0.283 0.000 2.874 40 T HA 0.432 4.786 4.350 0.007 0.000 0.281 40 T C 0.245 174.753 174.700 -0.320 0.000 0.994 40 T CA -0.567 61.382 62.100 -0.251 0.000 1.015 40 T CB 1.009 69.824 68.868 -0.088 0.000 1.028 40 T HN 0.158 nan 8.240 nan 0.000 0.523 41 W N 1.151 122.414 121.300 -0.062 0.000 2.342 41 W HA 0.464 5.130 4.660 0.009 0.000 0.310 41 W C 0.412 176.988 176.519 0.093 0.000 1.128 41 W CA -0.633 56.692 57.345 -0.033 0.000 1.322 41 W CB 0.653 29.996 29.460 -0.195 0.000 1.251 41 W HN 0.733 nan 8.180 nan 0.000 0.439 42 E N 5.562 125.984 120.200 0.369 0.000 2.227 42 E HA 0.327 4.681 4.350 0.007 0.000 0.282 42 E C -2.339 174.534 176.600 0.455 0.000 1.015 42 E CA -2.510 54.081 56.400 0.319 0.000 0.823 42 E CB 0.909 30.721 29.700 0.187 0.000 1.081 42 E HN -0.003 nan 8.360 nan 0.000 0.396 43 P HA 0.029 nan 4.420 nan 0.000 0.265 43 P C -0.862 176.535 177.300 0.160 0.000 1.193 43 P CA 0.297 63.506 63.100 0.182 0.000 0.765 43 P CB 0.360 32.130 31.700 0.117 0.000 0.823 44 F N 3.095 122.998 119.950 -0.077 0.000 2.549 44 F HA 0.595 5.124 4.527 0.003 0.000 0.275 44 F C 0.018 175.802 175.800 -0.028 0.000 0.990 44 F CA 0.537 58.550 58.000 0.023 0.000 1.274 44 F CB 0.415 39.510 39.000 0.159 0.000 1.064 44 F HN 0.388 nan 8.300 nan 0.000 0.715 45 A N -0.192 122.579 122.820 -0.082 0.000 2.597 45 A HA 0.634 4.958 4.320 0.007 0.000 0.292 45 A C -1.176 176.298 177.584 -0.183 0.000 1.057 45 A CA 0.046 51.976 52.037 -0.179 0.000 0.674 45 A CB 0.578 19.487 19.000 -0.152 0.000 1.278 45 A HN 0.509 nan 8.150 nan 0.000 0.416 46 S N -0.440 115.129 115.700 -0.217 0.000 2.596 46 S HA 0.987 5.461 4.470 0.007 0.000 0.270 46 S C -0.181 174.269 174.600 -0.251 0.000 1.155 46 S CA -0.115 57.896 58.200 -0.315 0.000 0.827 46 S CB 1.401 64.293 63.200 -0.513 0.000 1.130 46 S HN 2.606 nan 8.310 nan 0.000 0.467 47 G N 0.335 108.974 108.800 -0.269 0.000 2.488 47 G HA2 0.603 4.567 3.960 0.007 0.000 0.301 47 G HA3 0.603 4.567 3.960 0.007 0.000 0.301 47 G C -2.287 172.514 174.900 -0.165 0.000 1.339 47 G CA -0.928 44.064 45.100 -0.181 0.000 0.803 47 G HN 0.722 nan 8.290 nan 0.000 0.482 48 K N 0.376 120.709 120.400 -0.112 0.000 2.371 48 K HA 0.592 4.916 4.320 0.007 0.000 0.251 48 K C 0.000 176.555 176.600 -0.076 0.000 0.934 48 K CA -0.679 55.556 56.287 -0.088 0.000 0.798 48 K CB 2.121 34.585 32.500 -0.060 0.000 1.204 48 K HN 0.786 nan 8.250 nan 0.000 0.427 49 T N -0.841 113.665 114.554 -0.081 0.000 2.926 49 T HA 0.084 4.438 4.350 0.007 0.000 0.307 49 T C 0.804 175.477 174.700 -0.044 0.000 1.059 49 T CA -0.669 61.385 62.100 -0.077 0.000 1.122 49 T CB 0.832 69.637 68.868 -0.105 0.000 0.972 49 T HN 0.581 nan 8.240 nan 0.000 0.545 50 S N 1.494 117.177 115.700 -0.028 0.000 2.632 50 S HA 0.234 4.708 4.470 0.007 0.000 0.267 50 S C 1.069 175.665 174.600 -0.007 0.000 1.193 50 S CA -0.826 57.369 58.200 -0.008 0.000 1.003 50 S CB 0.279 63.488 63.200 0.015 0.000 1.073 50 S HN 0.786 nan 8.310 nan 0.000 0.553 51 E N 0.522 120.722 120.200 0.001 0.000 2.333 51 E HA -0.090 4.264 4.350 0.007 0.000 0.198 51 E C 1.582 178.184 176.600 0.003 0.000 1.007 51 E CA 1.142 57.544 56.400 0.004 0.000 0.845 51 E CB -0.201 29.502 29.700 0.005 0.000 0.766 51 E HN 0.745 nan 8.360 nan 0.000 0.507 52 S N -1.139 114.564 115.700 0.004 0.000 2.556 52 S HA 0.217 4.691 4.470 0.007 0.000 0.216 52 S C 1.473 176.067 174.600 -0.011 0.000 0.970 52 S CA 0.204 58.407 58.200 0.005 0.000 0.912 52 S CB 0.653 63.865 63.200 0.020 0.000 0.790 52 S HN 0.297 nan 8.310 nan 0.000 0.504 53 G N 0.789 109.572 108.800 -0.028 0.000 2.143 53 G HA2 -0.236 3.728 3.960 0.007 0.000 0.248 53 G HA3 -0.236 3.728 3.960 0.007 0.000 0.248 53 G C -0.301 174.552 174.900 -0.079 0.000 0.991 53 G CA 0.271 45.332 45.100 -0.065 0.000 0.689 53 G HN 0.625 nan 8.290 nan 0.000 0.522 54 E N -0.921 119.247 120.200 -0.053 0.000 2.202 54 E HA 0.661 5.015 4.350 0.007 0.000 0.272 54 E C -0.811 175.718 176.600 -0.118 0.000 0.951 54 E CA -1.065 55.274 56.400 -0.102 0.000 0.813 54 E CB 2.176 31.862 29.700 -0.024 0.000 1.151 54 E HN 0.204 nan 8.360 nan 0.000 0.398 55 L N 3.349 124.428 121.223 -0.240 0.000 2.388 55 L HA 0.279 4.623 4.340 0.007 0.000 0.267 55 L C -1.238 175.452 176.870 -0.299 0.000 0.995 55 L CA -0.301 54.426 54.840 -0.187 0.000 0.864 55 L CB 0.533 42.501 42.059 -0.151 0.000 1.216 55 L HN 0.542 nan 8.230 nan 0.000 0.430 56 H N 3.062 122.095 119.070 -0.061 0.000 2.544 56 H HA 0.568 5.113 4.556 -0.018 0.000 0.342 56 H C 0.774 176.063 175.328 -0.065 0.000 1.185 56 H CA -0.044 55.968 56.048 -0.060 0.000 1.264 56 H CB 1.868 31.601 29.762 -0.048 0.000 1.607 56 H HN 0.771 nan 8.280 nan 0.000 0.550 57 G N 0.891 109.729 108.800 0.064 0.000 2.143 57 G HA2 -0.271 3.693 3.960 0.007 0.000 0.248 57 G HA3 -0.271 3.693 3.960 0.007 0.000 0.248 57 G C 1.110 175.983 174.900 -0.044 0.000 0.991 57 G CA 0.539 45.642 45.100 0.004 0.000 0.689 57 G HN 0.553 nan 8.290 nan 0.000 0.522 58 L N -1.029 120.154 121.223 -0.068 0.000 2.042 58 L HA 0.124 4.468 4.340 0.007 0.000 0.210 58 L C 1.792 178.602 176.870 -0.100 0.000 1.076 58 L CA 2.190 56.975 54.840 -0.091 0.000 0.749 58 L CB -0.105 41.899 42.059 -0.093 0.000 0.893 58 L HN 0.496 nan 8.230 nan 0.000 0.432 59 T N -2.587 111.917 114.554 -0.083 0.000 2.671 59 T HA 0.440 4.794 4.350 0.007 0.000 0.300 59 T C -0.888 173.803 174.700 -0.015 0.000 1.238 59 T CA -0.159 61.906 62.100 -0.059 0.000 1.020 59 T CB 1.647 70.553 68.868 0.063 0.000 1.503 59 T HN 0.179 nan 8.240 nan 0.000 0.497 60 T N -0.969 113.616 114.554 0.051 0.000 2.907 60 T HA 0.544 4.898 4.350 0.007 0.000 0.290 60 T C 0.852 175.649 174.700 0.161 0.000 1.066 60 T CA -0.685 61.460 62.100 0.074 0.000 1.012 60 T CB 1.601 70.500 68.868 0.051 0.000 1.184 60 T HN 0.630 nan 8.240 nan 0.000 0.522 61 E N 0.342 120.627 120.200 0.142 0.000 2.118 61 E HA -0.199 4.155 4.350 0.007 0.000 0.195 61 E C 1.691 178.400 176.600 0.182 0.000 0.992 61 E CA 1.572 58.079 56.400 0.179 0.000 0.804 61 E CB -0.075 29.697 29.700 0.120 0.000 0.741 61 E HN 0.698 nan 8.360 nan 0.000 0.458 62 E N 0.711 120.994 120.200 0.138 0.000 2.072 62 E HA -0.173 4.181 4.350 0.007 0.000 0.191 62 E C 1.852 178.551 176.600 0.166 0.000 0.985 62 E CA 0.998 57.471 56.400 0.121 0.000 0.801 62 E CB -0.013 29.735 29.700 0.080 0.000 0.750 62 E HN 0.270 nan 8.360 nan 0.000 0.452 63 E N -0.624 119.698 120.200 0.204 0.000 2.170 63 E HA -0.082 4.271 4.350 0.007 0.000 0.191 63 E C -0.059 176.872 176.600 0.552 0.000 0.981 63 E CA 0.014 56.575 56.400 0.269 0.000 0.830 63 E CB 0.084 29.857 29.700 0.121 0.000 0.775 63 E HN 0.142 nan 8.360 nan 0.000 0.470 64 F N 3.378 123.531 119.950 0.339 0.000 2.605 64 F HA 0.149 4.683 4.527 0.012 0.000 0.352 64 F C 0.058 175.969 175.800 0.184 0.000 1.236 64 F CA -1.139 57.041 58.000 0.300 0.000 1.267 64 F CB -0.373 38.725 39.000 0.163 0.000 1.632 64 F HN -0.206 nan 8.300 nan 0.000 0.639 65 V N 0.829 120.824 119.914 0.135 0.000 3.441 65 V HA 0.327 4.451 4.120 0.007 0.000 0.300 65 V C 0.569 176.596 176.094 -0.111 0.000 1.062 65 V CA -1.149 61.160 62.300 0.015 0.000 1.064 65 V CB 0.391 32.261 31.823 0.079 0.000 1.197 65 V HN 0.447 nan 8.190 nan 0.000 0.451 66 E N 0.599 120.751 120.200 -0.079 0.000 2.437 66 E HA 0.454 4.808 4.350 0.007 0.000 0.263 66 E C 0.286 176.833 176.600 -0.089 0.000 1.030 66 E CA 1.011 57.362 56.400 -0.082 0.000 0.934 66 E CB 0.501 30.170 29.700 -0.052 0.000 0.943 66 E HN 1.186 nan 8.360 nan 0.000 0.444 67 G N 1.322 110.059 108.800 -0.107 0.000 2.320 67 G HA2 0.226 4.190 3.960 0.007 0.000 0.297 67 G HA3 0.226 4.190 3.960 0.007 0.000 0.297 67 G C -1.354 173.364 174.900 -0.303 0.000 1.344 67 G CA -1.074 43.855 45.100 -0.284 0.000 0.851 67 G HN 0.385 nan 8.290 nan 0.000 0.567 68 I N 0.897 121.238 120.570 -0.382 0.000 2.315 68 I HA 0.414 4.588 4.170 0.007 0.000 0.291 68 I C -0.774 175.129 176.117 -0.357 0.000 1.006 68 I CA -0.535 60.610 61.300 -0.259 0.000 1.265 68 I CB 0.944 38.864 38.000 -0.134 0.000 1.387 68 I HN 0.384 nan 8.210 nan 0.000 0.475 69 Y N 5.279 125.372 120.300 -0.345 0.000 2.409 69 Y HA 0.455 5.012 4.550 0.011 0.000 0.339 69 Y C 0.063 175.811 175.900 -0.253 0.000 1.033 69 Y CA -0.744 57.154 58.100 -0.336 0.000 1.094 69 Y CB 1.827 39.869 38.460 -0.696 0.000 1.210 69 Y HN 0.399 nan 8.280 nan 0.000 0.456 70 K N 2.401 122.782 120.400 -0.032 0.000 2.358 70 K HA 0.663 4.987 4.320 0.007 0.000 0.260 70 K C -1.958 174.664 176.600 0.037 0.000 0.956 70 K CA -0.579 55.598 56.287 -0.184 0.000 0.834 70 K CB 1.166 33.151 32.500 -0.858 0.000 1.102 70 K HN 0.528 nan 8.250 nan 0.000 0.431 71 V N 4.297 124.265 119.914 0.090 0.000 2.328 71 V HA 0.241 4.365 4.120 0.007 0.000 0.278 71 V C -0.429 175.695 176.094 0.050 0.000 1.021 71 V CA -0.636 61.725 62.300 0.102 0.000 0.838 71 V CB 1.137 33.047 31.823 0.144 0.000 0.999 71 V HN 0.816 nan 8.190 nan 0.000 0.447 72 E N 5.158 125.392 120.200 0.057 0.000 2.113 72 E HA 0.510 4.864 4.350 0.007 0.000 0.273 72 E C -1.072 175.540 176.600 0.021 0.000 0.924 72 E CA -0.583 55.812 56.400 -0.007 0.000 0.764 72 E CB 1.182 30.844 29.700 -0.062 0.000 1.104 72 E HN 0.646 nan 8.360 nan 0.000 0.406 73 I N 3.756 124.318 120.570 -0.013 0.000 2.315 73 I HA 0.084 4.258 4.170 0.007 0.000 0.291 73 I C 0.101 176.222 176.117 0.006 0.000 1.006 73 I CA -0.552 60.730 61.300 -0.030 0.000 1.265 73 I CB 1.122 39.061 38.000 -0.102 0.000 1.387 73 I HN 0.467 nan 8.210 nan 0.000 0.475 74 D N 5.078 125.501 120.400 0.038 0.000 2.545 74 D HA -0.007 4.636 4.640 0.007 0.000 0.227 74 D C 1.508 177.845 176.300 0.061 0.000 1.150 74 D CA -0.036 54.010 54.000 0.077 0.000 1.046 74 D CB 0.498 41.358 40.800 0.102 0.000 1.098 74 D HN 0.670 nan 8.370 nan 0.000 0.502 75 T N -0.262 114.330 114.554 0.063 0.000 2.867 75 T HA -0.161 4.193 4.350 0.007 0.000 0.268 75 T C 1.797 176.643 174.700 0.244 0.000 1.057 75 T CA 0.827 62.983 62.100 0.094 0.000 1.136 75 T CB 0.023 68.973 68.868 0.136 0.000 0.874 75 T HN 0.273 nan 8.240 nan 0.000 0.466 76 K N 1.139 121.673 120.400 0.224 0.000 2.026 76 K HA -0.071 4.253 4.320 0.007 0.000 0.208 76 K C 2.547 179.258 176.600 0.186 0.000 1.048 76 K CA 1.542 57.966 56.287 0.229 0.000 0.929 76 K CB -0.341 32.242 32.500 0.138 0.000 0.713 76 K HN 0.334 nan 8.250 nan 0.000 0.439 77 S N 0.041 115.818 115.700 0.128 0.000 2.382 77 S HA -0.168 4.306 4.470 0.007 0.000 0.228 77 S C 1.562 176.201 174.600 0.067 0.000 1.027 77 S CA 1.189 59.443 58.200 0.089 0.000 0.991 77 S CB -0.475 62.769 63.200 0.074 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 1.000 121.248 120.300 -0.087 0.000 2.097 78 Y HA -0.218 4.341 4.550 0.015 0.000 0.282 78 Y C 1.868 177.636 175.900 -0.220 0.000 1.152 78 Y CA 1.412 59.372 58.100 -0.233 0.000 1.136 78 Y CB -0.639 37.562 38.460 -0.433 0.000 0.975 78 Y HN 0.278 nan 8.280 nan 0.000 0.498 79 W N 0.767 122.073 121.300 0.009 0.000 2.388 79 W HA -0.111 4.555 4.660 0.009 0.000 0.294 79 W C 2.421 178.885 176.519 -0.091 0.000 1.212 79 W CA 1.268 58.565 57.345 -0.080 0.000 1.271 79 W CB -0.198 29.299 29.460 0.061 0.000 1.126 79 W HN -0.093 nan 8.180 nan 0.000 0.535 80 K N 0.087 120.586 120.400 0.166 0.000 2.147 80 K HA -0.104 4.220 4.320 0.007 0.000 0.205 80 K C 2.212 178.826 176.600 0.023 0.000 1.049 80 K CA 1.287 57.629 56.287 0.091 0.000 0.936 80 K CB -0.463 32.083 32.500 0.077 0.000 0.722 80 K HN 0.114 nan 8.250 nan 0.000 0.446 81 A N 1.068 123.867 122.820 -0.035 0.000 2.015 81 A HA -0.074 4.250 4.320 0.007 0.000 0.219 81 A C 1.869 179.398 177.584 -0.090 0.000 1.163 81 A CA 1.067 53.063 52.037 -0.068 0.000 0.646 81 A CB -0.358 18.584 19.000 -0.097 0.000 0.806 81 A HN 0.174 nan 8.150 nan 0.000 0.448 82 L N -1.267 119.880 121.223 -0.127 0.000 2.591 82 L HA 0.192 4.536 4.340 0.007 0.000 0.228 82 L C 1.569 178.449 176.870 0.016 0.000 1.133 82 L CA 0.517 55.309 54.840 -0.081 0.000 0.880 82 L CB -0.130 41.854 42.059 -0.124 0.000 1.033 82 L HN 0.564 nan 8.230 nan 0.000 0.450 83 G N 0.959 109.778 108.800 0.032 0.000 2.137 83 G HA2 -0.267 3.696 3.960 0.007 0.000 0.237 83 G HA3 -0.267 3.696 3.960 0.007 0.000 0.237 83 G C 0.008 174.951 174.900 0.071 0.000 1.002 83 G CA -0.181 44.946 45.100 0.045 0.000 0.702 83 G HN 0.283 nan 8.290 nan 0.000 0.515 84 I N 1.202 121.843 120.570 0.117 0.000 2.441 84 I HA 0.410 4.584 4.170 0.007 0.000 0.295 84 I C 0.326 176.507 176.117 0.107 0.000 0.994 84 I CA -0.752 60.619 61.300 0.119 0.000 1.144 84 I CB 2.053 40.159 38.000 0.176 0.000 1.314 84 I HN 0.036 nan 8.210 nan 0.000 0.445 85 S N 7.659 123.392 115.700 0.054 0.000 2.400 85 S HA 0.314 4.788 4.470 0.007 0.000 0.295 85 S C -2.114 172.460 174.600 -0.043 0.000 1.113 85 S CA -0.951 57.268 58.200 0.033 0.000 1.064 85 S CB -0.004 63.220 63.200 0.040 0.000 0.990 85 S HN 0.414 nan 8.310 nan 0.000 0.502 86 P HA 0.340 nan 4.420 nan 0.000 0.283 86 P C 0.479 177.597 177.300 -0.304 0.000 1.278 86 P CA -0.794 62.165 63.100 -0.235 0.000 0.834 86 P CB 0.786 32.486 31.700 -0.001 0.000 1.150 87 F N 0.570 120.077 119.950 -0.738 0.000 2.149 87 F HA 0.012 4.542 4.527 0.005 0.000 0.294 87 F C 1.006 176.512 175.800 -0.490 0.000 1.095 87 F CA 1.113 58.636 58.000 -0.795 0.000 1.276 87 F CB -0.624 37.676 39.000 -1.167 0.000 1.023 87 F HN 0.312 nan 8.300 nan 0.000 0.480 88 H N 0.073 119.088 119.070 -0.093 0.000 2.505 88 H HA 0.178 4.739 4.556 0.009 0.000 0.351 88 H C 1.218 176.473 175.328 -0.121 0.000 1.151 88 H CA -0.215 55.770 56.048 -0.105 0.000 1.339 88 H CB 0.713 30.552 29.762 0.127 0.000 1.483 88 H HN 0.004 nan 8.280 nan 0.000 0.558 89 E N 1.192 121.341 120.200 -0.086 0.000 2.158 89 E HA -0.045 4.309 4.350 0.007 0.000 0.191 89 E C 0.377 176.993 176.600 0.026 0.000 0.982 89 E CA 1.025 57.379 56.400 -0.076 0.000 0.823 89 E CB 0.208 29.825 29.700 -0.139 0.000 0.766 89 E HN 0.775 nan 8.360 nan 0.000 0.468 90 H N -3.233 115.865 119.070 0.046 0.000 2.876 90 H HA 0.599 5.158 4.556 0.005 0.000 0.284 90 H C -1.528 173.697 175.328 -0.171 0.000 1.445 90 H CA -0.787 55.240 56.048 -0.035 0.000 1.141 90 H CB 0.761 30.500 29.762 -0.039 0.000 1.816 90 H HN -0.075 nan 8.280 nan 0.000 0.511 91 A N 1.248 124.005 122.820 -0.105 0.000 2.319 91 A HA 0.483 4.807 4.320 0.007 0.000 0.310 91 A C -0.674 176.879 177.584 -0.050 0.000 1.152 91 A CA -0.626 51.141 52.037 -0.450 0.000 0.783 91 A CB 1.168 19.564 19.000 -1.006 0.000 1.184 91 A HN 0.595 nan 8.150 nan 0.000 0.474 92 E N 0.852 121.103 120.200 0.086 0.000 2.191 92 E HA 0.558 4.912 4.350 0.007 0.000 0.278 92 E C -1.111 175.543 176.600 0.091 0.000 0.972 92 E CA -0.516 55.940 56.400 0.092 0.000 0.804 92 E CB 2.209 31.983 29.700 0.123 0.000 1.110 92 E HN 0.376 nan 8.360 nan 0.000 0.394 93 V N 3.657 123.626 119.914 0.093 0.000 2.483 93 V HA 0.344 4.468 4.120 0.007 0.000 0.297 93 V C -0.728 175.505 176.094 0.232 0.000 1.027 93 V CA -0.811 61.584 62.300 0.159 0.000 0.855 93 V CB 1.644 33.554 31.823 0.145 0.000 0.995 93 V HN 0.393 nan 8.190 nan 0.000 0.424 94 V N 6.444 126.503 119.914 0.243 0.000 2.487 94 V HA 0.754 4.877 4.120 0.007 0.000 0.298 94 V C -0.625 175.679 176.094 0.350 0.000 1.028 94 V CA -0.546 61.889 62.300 0.226 0.000 0.860 94 V CB 1.412 33.325 31.823 0.150 0.000 0.991 94 V HN 0.840 nan 8.190 nan 0.000 0.427 95 F N 0.906 120.920 119.950 0.106 0.000 2.678 95 F HA 0.705 5.241 4.527 0.014 0.000 0.308 95 F C -0.430 175.417 175.800 0.080 0.000 1.118 95 F CA -0.899 57.145 58.000 0.073 0.000 0.959 95 F CB 1.194 40.208 39.000 0.023 0.000 1.305 95 F HN 0.249 nan 8.300 nan 0.000 0.443 96 T N 2.410 117.045 114.554 0.134 0.000 2.794 96 T HA 0.681 5.035 4.350 0.007 0.000 0.296 96 T C -0.078 174.687 174.700 0.108 0.000 0.949 96 T CA 0.093 62.216 62.100 0.039 0.000 1.101 96 T CB 0.836 69.741 68.868 0.062 0.000 0.905 96 T HN 0.918 nan 8.240 nan 0.000 0.516 97 A N 3.634 126.437 122.820 -0.030 0.000 2.350 97 A HA 0.675 4.999 4.320 0.007 0.000 0.324 97 A C 0.631 178.197 177.584 -0.029 0.000 1.118 97 A CA -0.860 51.126 52.037 -0.085 0.000 0.783 97 A CB 0.433 19.122 19.000 -0.518 0.000 1.236 97 A HN 0.830 nan 8.150 nan 0.000 0.457 98 N N 0.664 119.454 118.700 0.150 0.000 2.741 98 N HA -0.208 4.536 4.740 0.007 0.000 0.251 98 N C 0.377 175.915 175.510 0.047 0.000 1.112 98 N CA 1.374 54.471 53.050 0.079 0.000 0.750 98 N CB -0.870 37.566 38.487 -0.085 0.000 1.119 98 N HN 0.919 nan 8.380 nan 0.000 0.561 99 D N 0.026 120.468 120.400 0.070 0.000 2.178 99 D HA 0.010 4.654 4.640 0.007 0.000 0.201 99 D C 0.390 176.713 176.300 0.037 0.000 0.980 99 D CA 1.342 55.367 54.000 0.042 0.000 0.842 99 D CB 0.062 40.892 40.800 0.050 0.000 0.948 99 D HN 0.274 nan 8.370 nan 0.000 0.472 100 S N -0.356 115.374 115.700 0.050 0.000 2.525 100 S HA 0.588 5.062 4.470 0.007 0.000 0.242 100 S C 0.027 174.647 174.600 0.034 0.000 1.164 100 S CA -0.033 58.189 58.200 0.037 0.000 1.154 100 S CB 0.579 63.802 63.200 0.038 0.000 0.875 100 S HN 0.592 nan 8.310 nan 0.000 0.482 101 G N 2.503 111.323 108.800 0.034 0.000 2.663 101 G HA2 -0.097 3.867 3.960 0.007 0.000 0.686 101 G HA3 -0.097 3.867 3.960 0.007 0.000 0.686 101 G C -3.448 171.480 174.900 0.046 0.000 1.288 101 G CA -1.417 43.703 45.100 0.032 0.000 0.836 101 G HN 0.163 nan 8.290 nan 0.000 0.584 102 P HA 0.319 nan 4.420 nan 0.000 0.264 102 P C -0.064 177.270 177.300 0.056 0.000 1.193 102 P CA 0.225 63.372 63.100 0.077 0.000 0.763 102 P CB 0.489 32.238 31.700 0.081 0.000 0.810 103 R N 2.774 123.316 120.500 0.070 0.000 2.867 103 R HA 0.504 4.848 4.340 0.007 0.000 0.268 103 R C 0.020 176.228 176.300 -0.154 0.000 1.014 103 R CA -1.014 55.005 56.100 -0.135 0.000 0.946 103 R CB 1.739 31.814 30.300 -0.375 0.000 1.208 103 R HN 0.438 nan 8.270 nan 0.000 0.477 104 R N 1.046 121.389 120.500 -0.262 0.000 2.346 104 R HA 0.404 4.748 4.340 0.007 0.000 0.311 104 R C -0.814 175.266 176.300 -0.368 0.000 0.983 104 R CA -0.366 55.642 56.100 -0.154 0.000 0.880 104 R CB 0.974 31.232 30.300 -0.071 0.000 1.100 104 R HN 0.447 nan 8.270 nan 0.000 0.453 105 Y N 0.430 120.746 120.300 0.027 0.000 2.341 105 Y HA 0.295 4.846 4.550 0.002 0.000 0.338 105 Y C 0.172 176.014 175.900 -0.097 0.000 0.965 105 Y CA -0.704 57.369 58.100 -0.045 0.000 1.108 105 Y CB 2.409 40.849 38.460 -0.034 0.000 1.180 105 Y HN 0.415 nan 8.280 nan 0.000 0.458 106 T N 5.232 119.793 114.554 0.012 0.000 2.770 106 T HA 0.467 4.821 4.350 0.007 0.000 0.283 106 T C -0.475 174.191 174.700 -0.057 0.000 0.988 106 T CA -0.540 61.538 62.100 -0.037 0.000 0.957 106 T CB 0.428 69.268 68.868 -0.047 0.000 0.930 106 T HN 0.263 nan 8.240 nan 0.000 0.443 107 I N 3.409 123.933 120.570 -0.076 0.000 2.307 107 I HA 0.493 4.667 4.170 0.007 0.000 0.289 107 I C 0.498 176.574 176.117 -0.067 0.000 1.021 107 I CA -1.026 60.225 61.300 -0.082 0.000 1.224 107 I CB 0.356 38.309 38.000 -0.079 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.768 128.558 122.820 -0.050 0.000 2.292 108 A HA 0.879 5.203 4.320 0.007 0.000 0.319 108 A C -0.104 177.467 177.584 -0.021 0.000 1.206 108 A CA -0.436 51.576 52.037 -0.040 0.000 0.835 108 A CB 1.014 19.996 19.000 -0.029 0.000 1.164 108 A HN 0.806 nan 8.150 nan 0.000 0.505 109 A N 1.814 124.617 122.820 -0.028 0.000 2.386 109 A HA 0.711 5.035 4.320 0.007 0.000 0.311 109 A C -1.248 176.340 177.584 0.007 0.000 1.068 109 A CA -0.448 51.589 52.037 -0.001 0.000 0.743 109 A CB 1.213 20.188 19.000 -0.040 0.000 1.258 109 A HN 1.447 nan 8.150 nan 0.000 0.429 110 L N 2.754 124.017 121.223 0.066 0.000 2.349 110 L HA 0.710 5.054 4.340 0.007 0.000 0.278 110 L C -1.308 175.657 176.870 0.159 0.000 0.996 110 L CA -0.249 54.640 54.840 0.082 0.000 0.825 110 L CB 1.185 43.292 42.059 0.080 0.000 1.243 110 L HN 0.629 nan 8.230 nan 0.000 0.412 111 L N 4.104 125.436 121.223 0.182 0.000 2.346 111 L HA 0.736 5.080 4.340 0.007 0.000 0.276 111 L C -0.186 177.009 176.870 0.540 0.000 1.006 111 L CA -0.433 54.625 54.840 0.363 0.000 0.817 111 L CB 1.891 44.125 42.059 0.291 0.000 1.272 111 L HN 0.602 nan 8.230 nan 0.000 0.421 112 S N 1.446 117.454 115.700 0.513 0.000 2.599 112 S HA 0.446 4.920 4.470 0.007 0.000 0.287 112 S C -2.109 172.478 174.600 -0.022 0.000 1.105 112 S CA -0.969 57.410 58.200 0.298 0.000 0.899 112 S CB 2.414 65.711 63.200 0.160 0.000 1.100 112 S HN 0.365 nan 8.310 nan 0.000 0.482 113 P HA -0.053 nan 4.420 nan 0.000 0.219 113 P C 0.037 177.183 177.300 -0.257 0.000 1.146 113 P CA 1.400 64.003 63.100 -0.829 0.000 0.808 113 P CB 0.035 31.339 31.700 -0.659 0.000 0.779 114 Y N -2.138 118.118 120.300 -0.074 0.000 2.612 114 Y HA 0.419 4.973 4.550 0.006 0.000 0.250 114 Y C 0.667 176.665 175.900 0.163 0.000 1.175 114 Y CA -0.193 57.909 58.100 0.003 0.000 1.205 114 Y CB 0.873 39.229 38.460 -0.173 0.000 1.201 114 Y HN -0.173 nan 8.280 nan 0.000 0.532 115 S N 0.028 115.930 115.700 0.336 0.000 2.537 115 S HA 0.601 5.075 4.470 0.007 0.000 0.271 115 S C -1.794 172.941 174.600 0.224 0.000 1.148 115 S CA -0.517 57.809 58.200 0.210 0.000 0.868 115 S CB 0.816 64.077 63.200 0.102 0.000 1.115 115 S HN 0.218 nan 8.310 nan 0.000 0.461 116 Y N 0.168 120.479 120.300 0.019 0.000 2.597 116 Y HA 0.832 5.384 4.550 0.003 0.000 0.340 116 Y C -0.692 175.207 175.900 -0.002 0.000 1.097 116 Y CA -0.808 57.301 58.100 0.016 0.000 1.037 116 Y CB 1.048 39.497 38.460 -0.019 0.000 1.305 116 Y HN 0.678 nan 8.280 nan 0.000 0.463 117 S N 0.760 116.571 115.700 0.185 0.000 2.568 117 S HA 0.814 5.287 4.470 0.007 0.000 0.293 117 S C -1.066 173.641 174.600 0.178 0.000 1.089 117 S CA -0.547 57.715 58.200 0.103 0.000 0.945 117 S CB 1.992 65.218 63.200 0.043 0.000 1.077 117 S HN 1.082 nan 8.310 nan 0.000 0.485 118 T N 0.711 115.347 114.554 0.136 0.000 2.893 118 T HA 0.709 5.063 4.350 0.007 0.000 0.293 118 T C -1.134 173.593 174.700 0.045 0.000 1.027 118 T CA -0.259 61.898 62.100 0.096 0.000 0.988 118 T CB 1.885 70.825 68.868 0.120 0.000 1.043 118 T HN 0.917 nan 8.240 nan 0.000 0.461 119 T N 1.861 116.424 114.554 0.015 0.000 2.903 119 T HA 0.770 5.124 4.350 0.007 0.000 0.299 119 T C -1.336 173.346 174.700 -0.031 0.000 1.093 119 T CA -0.366 61.732 62.100 -0.004 0.000 1.002 119 T CB 1.254 70.121 68.868 -0.001 0.000 1.127 119 T HN 0.938 nan 8.240 nan 0.000 0.488 120 A N 2.941 125.736 122.820 -0.042 0.000 2.330 120 A HA 0.778 5.102 4.320 0.007 0.000 0.327 120 A C -0.869 176.691 177.584 -0.040 0.000 1.155 120 A CA -0.549 51.447 52.037 -0.068 0.000 0.803 120 A CB 1.238 20.171 19.000 -0.112 0.000 1.208 120 A HN 0.728 nan 8.150 nan 0.000 0.477 121 V N 3.000 122.889 119.914 -0.042 0.000 2.384 121 V HA 0.453 4.577 4.120 0.007 0.000 0.287 121 V C -0.463 175.586 176.094 -0.075 0.000 1.020 121 V CA -0.459 61.814 62.300 -0.046 0.000 0.850 121 V CB 1.438 33.235 31.823 -0.043 0.000 0.987 121 V HN 0.629 nan 8.190 nan 0.000 0.436 122 V N 4.538 124.393 119.914 -0.099 0.000 2.409 122 V HA 0.655 4.779 4.120 0.007 0.000 0.291 122 V C 0.206 176.193 176.094 -0.178 0.000 1.020 122 V CA -0.349 61.821 62.300 -0.217 0.000 0.848 122 V CB 1.910 33.638 31.823 -0.159 0.000 0.990 122 V HN 1.022 nan 8.190 nan 0.000 0.430 123 T N 0.667 115.092 114.554 -0.214 0.000 2.908 123 T HA 0.494 4.848 4.350 0.007 0.000 0.290 123 T C -0.550 174.070 174.700 -0.133 0.000 1.034 123 T CA -0.842 61.179 62.100 -0.132 0.000 1.010 123 T CB 2.030 70.846 68.868 -0.088 0.000 1.068 123 T HN 0.392 nan 8.240 nan 0.000 0.481 124 N N 3.289 121.941 118.700 -0.081 0.000 2.439 124 N HA 0.380 5.124 4.740 0.007 0.000 0.249 124 N C -1.815 173.673 175.510 -0.037 0.000 1.003 124 N CA -1.369 51.647 53.050 -0.057 0.000 0.942 124 N CB 0.563 39.028 38.487 -0.037 0.000 1.115 124 N HN 0.609 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726