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 3grg_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 0.000 175.008 174.990 0.029 0.000 1.270 10 C CA 0.000 59.041 59.018 0.038 0.000 1.963 10 C CB 0.000 27.779 27.740 0.065 0.000 2.134 11 P HA -0.020 nan 4.420 nan 0.000 0.218 11 P C 0.091 177.343 177.300 -0.080 0.000 1.149 11 P CA 1.072 64.211 63.100 0.066 0.000 0.817 11 P CB 0.589 32.360 31.700 0.117 0.000 0.785 12 L N -0.649 120.441 121.223 -0.222 0.000 2.516 12 L HA 0.476 4.817 4.340 0.002 0.000 0.267 12 L C -1.269 175.487 176.870 -0.191 0.000 0.957 12 L CA -0.602 54.060 54.840 -0.297 0.000 0.860 12 L CB 2.047 43.759 42.059 -0.579 0.000 1.265 12 L HN -0.132 nan 8.230 nan 0.000 0.403 13 M N 4.813 124.314 119.600 -0.164 0.000 2.464 13 M HA 0.572 5.053 4.480 0.002 0.000 0.308 13 M C -1.892 174.291 176.300 -0.196 0.000 1.127 13 M CA -0.531 54.642 55.300 -0.210 0.000 0.913 13 M CB 2.307 34.776 32.600 -0.219 0.000 1.689 13 M HN 0.331 nan 8.290 nan 0.000 0.445 14 V N 4.110 123.893 119.914 -0.218 0.000 2.604 14 V HA 0.570 4.691 4.120 0.002 0.000 0.305 14 V C -0.681 175.309 176.094 -0.173 0.000 1.043 14 V CA -0.828 61.373 62.300 -0.165 0.000 0.888 14 V CB 2.176 33.917 31.823 -0.136 0.000 0.995 14 V HN 0.837 nan 8.190 nan 0.000 0.429 15 K N 3.527 123.852 120.400 -0.126 0.000 2.507 15 K HA 0.746 5.067 4.320 0.002 0.000 0.252 15 K C -1.867 174.684 176.600 -0.080 0.000 0.943 15 K CA -0.461 55.763 56.287 -0.105 0.000 0.808 15 K CB 2.131 34.580 32.500 -0.084 0.000 1.142 15 K HN 0.484 nan 8.250 nan 0.000 0.426 16 V N 5.747 125.609 119.914 -0.087 0.000 2.448 16 V HA 0.457 4.578 4.120 0.002 0.000 0.295 16 V C -0.423 175.634 176.094 -0.063 0.000 1.025 16 V CA -0.873 61.373 62.300 -0.091 0.000 0.859 16 V CB 1.275 33.007 31.823 -0.152 0.000 0.988 16 V HN 0.669 nan 8.190 nan 0.000 0.431 17 L N 3.329 124.538 121.223 -0.022 0.000 2.341 17 L HA 0.553 4.894 4.340 0.002 0.000 0.278 17 L C -0.346 176.564 176.870 0.066 0.000 1.005 17 L CA -0.595 54.258 54.840 0.021 0.000 0.818 17 L CB 2.020 44.103 42.059 0.041 0.000 1.259 17 L HN 0.555 nan 8.230 nan 0.000 0.418 18 D N 2.348 122.814 120.400 0.110 0.000 2.352 18 D HA 0.222 4.863 4.640 0.002 0.000 0.245 18 D C 0.636 177.083 176.300 0.245 0.000 1.224 18 D CA -0.066 54.082 54.000 0.246 0.000 0.879 18 D CB 1.923 42.898 40.800 0.290 0.000 1.057 18 D HN 0.631 nan 8.370 nan 0.000 0.491 19 A N 3.396 126.378 122.820 0.269 0.000 2.208 19 A HA 0.036 4.357 4.320 0.002 0.000 0.209 19 A C 1.917 179.596 177.584 0.158 0.000 1.161 19 A CA 0.286 52.428 52.037 0.174 0.000 0.782 19 A CB 0.200 19.283 19.000 0.138 0.000 0.816 19 A HN 0.491 nan 8.150 nan 0.000 0.477 20 V N -0.537 119.514 119.914 0.228 0.000 2.500 20 V HA -0.066 4.055 4.120 0.002 0.000 0.243 20 V C 2.292 178.480 176.094 0.158 0.000 1.039 20 V CA 1.664 64.061 62.300 0.163 0.000 1.053 20 V CB -0.552 31.374 31.823 0.172 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N 0.099 120.718 120.500 0.199 0.000 2.312 21 R HA 0.319 4.660 4.340 0.002 0.000 0.205 21 R C 1.278 177.641 176.300 0.104 0.000 0.904 21 R CA 0.606 56.788 56.100 0.137 0.000 1.052 21 R CB 0.437 30.818 30.300 0.135 0.000 1.014 21 R HN 0.528 nan 8.270 nan 0.000 0.503 22 G N 2.047 110.915 108.800 0.112 0.000 2.324 22 G HA2 -0.272 3.689 3.960 0.002 0.000 0.292 22 G HA3 -0.272 3.689 3.960 0.002 0.000 0.292 22 G C -0.238 174.706 174.900 0.073 0.000 1.079 22 G CA 0.499 45.649 45.100 0.083 0.000 1.026 22 G HN 0.429 nan 8.290 nan 0.000 0.506 23 S N -1.174 114.578 115.700 0.086 0.000 2.588 23 S HA 0.878 5.349 4.470 0.002 0.000 0.269 23 S C -2.976 171.665 174.600 0.069 0.000 1.157 23 S CA -1.009 57.233 58.200 0.070 0.000 0.824 23 S CB 3.156 66.398 63.200 0.071 0.000 1.126 23 S HN 0.318 nan 8.310 nan 0.000 0.464 24 P HA 0.337 nan 4.420 nan 0.000 0.269 24 P C -0.730 176.594 177.300 0.041 0.000 1.215 24 P CA -0.110 63.007 63.100 0.029 0.000 0.780 24 P CB 0.318 32.028 31.700 0.017 0.000 0.898 25 A N 4.020 126.832 122.820 -0.012 0.000 2.310 25 A HA 0.444 4.765 4.320 0.002 0.000 0.300 25 A C 0.257 177.816 177.584 -0.042 0.000 1.269 25 A CA -0.535 51.466 52.037 -0.060 0.000 0.909 25 A CB -0.731 18.068 19.000 -0.335 0.000 1.144 25 A HN 0.463 nan 8.150 nan 0.000 0.540 26 I N 2.223 122.823 120.570 0.050 0.000 2.437 26 I HA 0.232 4.404 4.170 0.002 0.000 0.298 26 I C 0.771 176.901 176.117 0.022 0.000 0.984 26 I CA -0.524 60.789 61.300 0.023 0.000 1.214 26 I CB 1.166 39.183 38.000 0.028 0.000 1.365 26 I HN 0.797 nan 8.210 nan 0.000 0.469 27 N N 2.474 121.167 118.700 -0.012 0.000 2.714 27 N HA -0.151 4.590 4.740 0.002 0.000 0.250 27 N C -0.701 174.788 175.510 -0.036 0.000 1.117 27 N CA 0.360 53.398 53.050 -0.020 0.000 0.719 27 N CB -0.442 38.041 38.487 -0.007 0.000 1.081 27 N HN 0.236 nan 8.380 nan 0.000 0.557 28 V N 0.959 120.827 119.914 -0.076 0.000 2.465 28 V HA 0.514 4.635 4.120 0.002 0.000 0.279 28 V C 0.928 176.933 176.094 -0.147 0.000 1.045 28 V CA -0.443 61.782 62.300 -0.126 0.000 0.938 28 V CB 1.506 33.176 31.823 -0.255 0.000 0.986 28 V HN 0.318 nan 8.190 nan 0.000 0.467 29 A N 5.414 128.145 122.820 -0.148 0.000 2.440 29 A HA 0.588 4.909 4.320 0.002 0.000 0.251 29 A C -0.389 176.999 177.584 -0.327 0.000 1.089 29 A CA -0.152 51.742 52.037 -0.238 0.000 0.779 29 A CB 0.334 19.218 19.000 -0.194 0.000 1.022 29 A HN 0.730 nan 8.150 nan 0.000 0.492 30 V N 4.922 124.579 119.914 -0.428 0.000 2.483 30 V HA 0.352 4.473 4.120 0.002 0.000 0.297 30 V C -0.732 175.061 176.094 -0.501 0.000 1.027 30 V CA -0.661 61.424 62.300 -0.358 0.000 0.855 30 V CB 1.416 33.111 31.823 -0.213 0.000 0.995 30 V HN 0.932 nan 8.190 nan 0.000 0.424 31 H N 3.241 122.258 119.070 -0.089 0.000 2.481 31 H HA 0.605 5.163 4.556 0.002 0.000 0.333 31 H C -0.741 174.443 175.328 -0.240 0.000 1.066 31 H CA -0.521 55.402 56.048 -0.208 0.000 1.209 31 H CB 2.329 31.964 29.762 -0.211 0.000 1.445 31 H HN 0.403 nan 8.280 nan 0.000 0.488 32 V N 4.736 124.531 119.914 -0.199 0.000 2.472 32 V HA 0.313 4.434 4.120 0.002 0.000 0.290 32 V C -0.306 175.642 176.094 -0.245 0.000 1.037 32 V CA -0.507 61.761 62.300 -0.053 0.000 0.908 32 V CB 0.713 32.634 31.823 0.163 0.000 0.985 32 V HN 0.469 nan 8.190 nan 0.000 0.454 33 F N 2.765 122.779 119.950 0.108 0.000 2.579 33 F HA 0.721 5.249 4.527 0.002 0.000 0.324 33 F C 0.187 176.078 175.800 0.151 0.000 1.058 33 F CA -0.830 57.268 58.000 0.164 0.000 0.944 33 F CB 1.877 40.906 39.000 0.049 0.000 1.245 33 F HN 0.318 nan 8.300 nan 0.000 0.477 34 R N 1.652 122.344 120.500 0.320 0.000 2.599 34 R HA 0.449 4.791 4.340 0.002 0.000 0.295 34 R C -1.011 175.325 176.300 0.060 0.000 0.963 34 R CA -1.071 54.962 56.100 -0.113 0.000 0.883 34 R CB 1.439 31.409 30.300 -0.551 0.000 1.171 34 R HN 0.496 nan 8.270 nan 0.000 0.450 35 K N 2.864 123.154 120.400 -0.182 0.000 2.436 35 K HA 0.184 4.505 4.320 0.002 0.000 0.282 35 K C -0.913 175.502 176.600 -0.308 0.000 1.044 35 K CA 0.297 56.277 56.287 -0.510 0.000 1.028 35 K CB 0.797 32.858 32.500 -0.731 0.000 0.919 35 K HN 0.633 nan 8.250 nan 0.000 0.474 36 A N 3.740 126.415 122.820 -0.242 0.000 2.247 36 A HA 0.640 4.961 4.320 0.002 0.000 0.313 36 A C 1.164 178.657 177.584 -0.151 0.000 1.109 36 A CA 0.064 52.019 52.037 -0.137 0.000 0.890 36 A CB 0.440 19.403 19.000 -0.062 0.000 1.239 36 A HN 0.839 nan 8.150 nan 0.000 0.506 37 A N 0.097 122.858 122.820 -0.099 0.000 1.917 37 A HA -0.170 4.152 4.320 0.002 0.000 0.219 37 A C 1.280 178.806 177.584 -0.097 0.000 1.182 37 A CA 2.264 54.248 52.037 -0.088 0.000 0.633 37 A CB -0.776 18.190 19.000 -0.056 0.000 0.819 37 A HN 0.879 nan 8.150 nan 0.000 0.448 38 D N -2.208 118.136 120.400 -0.092 0.000 2.325 38 D HA 0.037 4.678 4.640 0.002 0.000 0.234 38 D C 0.329 176.553 176.300 -0.128 0.000 1.122 38 D CA 0.586 54.532 54.000 -0.089 0.000 0.850 38 D CB -0.317 40.445 40.800 -0.063 0.000 0.921 38 D HN 0.439 nan 8.370 nan 0.000 0.513 39 D N -0.659 119.631 120.400 -0.182 0.000 2.911 39 D HA -0.172 4.469 4.640 0.002 0.000 0.199 39 D C -0.150 175.941 176.300 -0.347 0.000 1.041 39 D CA 1.422 55.264 54.000 -0.264 0.000 1.013 39 D CB -1.242 39.437 40.800 -0.202 0.000 1.093 39 D HN 0.548 nan 8.370 nan 0.000 0.431 40 T N -2.614 111.784 114.554 -0.261 0.000 2.847 40 T HA 0.456 4.807 4.350 0.002 0.000 0.279 40 T C 0.181 174.712 174.700 -0.281 0.000 0.984 40 T CA -0.513 61.442 62.100 -0.242 0.000 0.988 40 T CB 0.875 69.694 68.868 -0.081 0.000 1.040 40 T HN 0.204 nan 8.240 nan 0.000 0.528 41 W N 1.683 122.937 121.300 -0.078 0.000 2.387 41 W HA 0.373 5.034 4.660 0.003 0.000 0.310 41 W C 0.549 177.147 176.519 0.132 0.000 1.181 41 W CA -0.813 56.506 57.345 -0.044 0.000 1.333 41 W CB 0.485 29.778 29.460 -0.279 0.000 1.286 41 W HN 0.836 nan 8.180 nan 0.000 0.455 42 E N 4.667 125.121 120.200 0.423 0.000 2.227 42 E HA 0.416 4.767 4.350 0.002 0.000 0.282 42 E C -2.473 174.394 176.600 0.445 0.000 1.015 42 E CA -2.480 54.134 56.400 0.357 0.000 0.823 42 E CB 1.182 31.001 29.700 0.198 0.000 1.081 42 E HN 0.055 nan 8.360 nan 0.000 0.396 43 P HA -0.053 nan 4.420 nan 0.000 0.262 43 P C -1.243 176.106 177.300 0.081 0.000 1.182 43 P CA 0.211 63.317 63.100 0.009 0.000 0.761 43 P CB 0.223 31.920 31.700 -0.004 0.000 0.795 44 F N 3.520 123.382 119.950 -0.148 0.000 2.581 44 F HA 0.588 5.116 4.527 0.002 0.000 0.278 44 F C 0.092 175.870 175.800 -0.036 0.000 1.000 44 F CA 0.514 58.510 58.000 -0.007 0.000 1.230 44 F CB 0.430 39.506 39.000 0.126 0.000 1.008 44 F HN 0.373 nan 8.300 nan 0.000 0.695 45 A N -0.248 122.511 122.820 -0.102 0.000 2.601 45 A HA 0.664 4.985 4.320 0.002 0.000 0.291 45 A C -1.194 176.323 177.584 -0.113 0.000 1.075 45 A CA 0.062 51.998 52.037 -0.167 0.000 0.671 45 A CB 0.663 19.561 19.000 -0.170 0.000 1.277 45 A HN 0.573 nan 8.150 nan 0.000 0.417 46 S N -0.606 115.032 115.700 -0.103 0.000 2.547 46 S HA 0.937 5.408 4.470 0.002 0.000 0.270 46 S C -0.295 174.241 174.600 -0.107 0.000 1.150 46 S CA 0.089 58.230 58.200 -0.098 0.000 0.850 46 S CB 1.194 64.400 63.200 0.010 0.000 1.118 46 S HN 2.633 nan 8.310 nan 0.000 0.461 47 G N 0.778 109.491 108.800 -0.145 0.000 2.554 47 G HA2 0.639 4.600 3.960 0.002 0.000 0.306 47 G HA3 0.639 4.600 3.960 0.002 0.000 0.306 47 G C -2.220 172.597 174.900 -0.139 0.000 1.320 47 G CA -0.880 44.151 45.100 -0.115 0.000 0.800 47 G HN 0.760 nan 8.290 nan 0.000 0.481 48 K N 0.186 120.525 120.400 -0.101 0.000 2.371 48 K HA 0.616 4.937 4.320 0.002 0.000 0.251 48 K C 0.071 176.622 176.600 -0.082 0.000 0.934 48 K CA -0.624 55.603 56.287 -0.100 0.000 0.798 48 K CB 2.087 34.545 32.500 -0.069 0.000 1.204 48 K HN 0.795 nan 8.250 nan 0.000 0.427 49 T N -0.706 113.795 114.554 -0.090 0.000 2.900 49 T HA 0.109 4.460 4.350 0.002 0.000 0.307 49 T C 0.750 175.427 174.700 -0.039 0.000 1.065 49 T CA -0.705 61.350 62.100 -0.075 0.000 1.105 49 T CB 0.956 69.767 68.868 -0.094 0.000 0.979 49 T HN 0.562 nan 8.240 nan 0.000 0.544 50 S N 1.508 117.198 115.700 -0.015 0.000 2.640 50 S HA 0.180 4.651 4.470 0.002 0.000 0.262 50 S C 1.190 175.791 174.600 0.001 0.000 1.232 50 S CA -0.751 57.453 58.200 0.005 0.000 0.988 50 S CB 0.318 63.541 63.200 0.039 0.000 1.034 50 S HN 0.730 nan 8.310 nan 0.000 0.569 51 E N 0.811 121.015 120.200 0.006 0.000 2.267 51 E HA -0.104 4.247 4.350 0.002 0.000 0.197 51 E C 1.905 178.512 176.600 0.011 0.000 0.998 51 E CA 1.509 57.914 56.400 0.007 0.000 0.830 51 E CB -0.589 29.114 29.700 0.006 0.000 0.751 51 E HN 0.776 nan 8.360 nan 0.000 0.491 52 S N -1.224 114.486 115.700 0.017 0.000 2.634 52 S HA 0.285 4.756 4.470 0.002 0.000 0.221 52 S C 1.438 176.043 174.600 0.008 0.000 0.952 52 S CA 0.470 58.682 58.200 0.019 0.000 0.930 52 S CB 0.293 63.514 63.200 0.034 0.000 0.780 52 S HN 0.252 nan 8.310 nan 0.000 0.498 53 G N 0.782 109.578 108.800 -0.006 0.000 2.155 53 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 53 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 53 G C -0.232 174.633 174.900 -0.058 0.000 0.983 53 G CA 0.438 45.518 45.100 -0.034 0.000 0.676 53 G HN 0.643 nan 8.290 nan 0.000 0.528 54 E N -0.725 119.450 120.200 -0.041 0.000 2.222 54 E HA 0.694 5.045 4.350 0.002 0.000 0.272 54 E C -0.398 176.123 176.600 -0.132 0.000 0.982 54 E CA -0.808 55.530 56.400 -0.104 0.000 0.842 54 E CB 2.115 31.785 29.700 -0.049 0.000 1.144 54 E HN 0.157 nan 8.360 nan 0.000 0.397 55 L N 3.423 124.480 121.223 -0.277 0.000 2.457 55 L HA 0.313 4.655 4.340 0.002 0.000 0.266 55 L C -1.018 175.665 176.870 -0.312 0.000 0.979 55 L CA -0.425 54.292 54.840 -0.204 0.000 0.857 55 L CB 0.707 42.671 42.059 -0.157 0.000 1.213 55 L HN 0.618 nan 8.230 nan 0.000 0.418 56 H N 2.554 121.587 119.070 -0.062 0.000 2.615 56 H HA 0.363 4.920 4.556 0.002 0.000 0.346 56 H C 0.805 176.095 175.328 -0.063 0.000 1.200 56 H CA 0.288 56.301 56.048 -0.059 0.000 1.264 56 H CB 2.064 31.798 29.762 -0.047 0.000 1.699 56 H HN 0.783 nan 8.280 nan 0.000 0.567 57 G N 0.800 109.644 108.800 0.073 0.000 2.168 57 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 57 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 57 G C 1.107 175.985 174.900 -0.037 0.000 0.997 57 G CA 0.647 45.754 45.100 0.012 0.000 0.708 57 G HN 0.546 nan 8.290 nan 0.000 0.520 58 L N -1.079 120.106 121.223 -0.064 0.000 2.046 58 L HA 0.144 4.485 4.340 0.002 0.000 0.208 58 L C 1.812 178.608 176.870 -0.123 0.000 1.077 58 L CA 2.151 56.933 54.840 -0.096 0.000 0.747 58 L CB -0.073 41.923 42.059 -0.104 0.000 0.896 58 L HN 0.504 nan 8.230 nan 0.000 0.432 59 T N -2.601 111.887 114.554 -0.109 0.000 2.671 59 T HA 0.436 4.787 4.350 0.002 0.000 0.300 59 T C -0.864 173.817 174.700 -0.031 0.000 1.238 59 T CA -0.165 61.873 62.100 -0.102 0.000 1.020 59 T CB 1.627 70.463 68.868 -0.052 0.000 1.503 59 T HN 0.161 nan 8.240 nan 0.000 0.497 60 T N -1.235 113.338 114.554 0.033 0.000 2.930 60 T HA 0.511 4.862 4.350 0.002 0.000 0.290 60 T C 0.982 175.778 174.700 0.160 0.000 1.052 60 T CA -0.517 61.625 62.100 0.070 0.000 1.017 60 T CB 1.704 70.602 68.868 0.050 0.000 1.137 60 T HN 0.729 nan 8.240 nan 0.000 0.511 61 E N 0.253 120.542 120.200 0.149 0.000 2.085 61 E HA -0.265 4.087 4.350 0.002 0.000 0.194 61 E C 1.800 178.519 176.600 0.198 0.000 0.994 61 E CA 1.856 58.373 56.400 0.194 0.000 0.801 61 E CB -0.048 29.734 29.700 0.136 0.000 0.743 61 E HN 0.841 nan 8.360 nan 0.000 0.453 62 E N 0.490 120.777 120.200 0.146 0.000 2.150 62 E HA -0.198 4.153 4.350 0.002 0.000 0.193 62 E C 1.566 178.271 176.600 0.176 0.000 0.985 62 E CA 1.572 58.051 56.400 0.133 0.000 0.814 62 E CB 0.051 29.804 29.700 0.088 0.000 0.752 62 E HN 0.350 nan 8.360 nan 0.000 0.466 63 E N -0.825 119.507 120.200 0.220 0.000 2.318 63 E HA -0.014 4.337 4.350 0.002 0.000 0.193 63 E C -0.211 176.720 176.600 0.551 0.000 0.998 63 E CA -0.064 56.510 56.400 0.290 0.000 0.859 63 E CB 0.059 29.853 29.700 0.156 0.000 0.812 63 E HN 0.192 nan 8.360 nan 0.000 0.492 64 F N 2.747 122.885 119.950 0.313 0.000 2.541 64 F HA 0.145 4.673 4.527 0.002 0.000 0.351 64 F C 0.125 176.032 175.800 0.178 0.000 1.209 64 F CA -1.593 56.580 58.000 0.289 0.000 1.277 64 F CB -0.387 38.710 39.000 0.161 0.000 1.632 64 F HN -0.315 nan 8.300 nan 0.000 0.619 65 V N 0.850 120.845 119.914 0.134 0.000 3.214 65 V HA 0.370 4.491 4.120 0.002 0.000 0.306 65 V C 0.435 176.457 176.094 -0.121 0.000 1.078 65 V CA -1.161 61.139 62.300 -0.001 0.000 1.077 65 V CB 0.511 32.374 31.823 0.066 0.000 1.121 65 V HN 0.469 nan 8.190 nan 0.000 0.468 66 E N 0.973 121.113 120.200 -0.100 0.000 2.481 66 E HA 0.437 4.788 4.350 0.002 0.000 0.263 66 E C 0.379 176.942 176.600 -0.062 0.000 0.992 66 E CA 0.951 57.299 56.400 -0.087 0.000 0.938 66 E CB 0.315 29.984 29.700 -0.051 0.000 0.933 66 E HN 1.182 nan 8.360 nan 0.000 0.453 67 G N 1.587 110.351 108.800 -0.059 0.000 2.323 67 G HA2 0.271 4.232 3.960 0.002 0.000 0.291 67 G HA3 0.271 4.232 3.960 0.002 0.000 0.291 67 G C -1.441 173.313 174.900 -0.244 0.000 1.278 67 G CA -1.051 43.923 45.100 -0.209 0.000 0.860 67 G HN 0.388 nan 8.290 nan 0.000 0.504 68 I N 0.788 121.127 120.570 -0.384 0.000 2.354 68 I HA 0.484 4.655 4.170 0.002 0.000 0.292 68 I C -1.062 174.824 176.117 -0.385 0.000 0.989 68 I CA -0.634 60.511 61.300 -0.260 0.000 1.188 68 I CB 1.452 39.366 38.000 -0.142 0.000 1.342 68 I HN 0.383 nan 8.210 nan 0.000 0.457 69 Y N 4.928 124.989 120.300 -0.398 0.000 2.429 69 Y HA 0.489 5.040 4.550 0.002 0.000 0.342 69 Y C -0.043 175.641 175.900 -0.360 0.000 1.004 69 Y CA -0.813 57.028 58.100 -0.432 0.000 1.075 69 Y CB 1.961 39.856 38.460 -0.941 0.000 1.214 69 Y HN 0.398 nan 8.280 nan 0.000 0.455 70 K N 1.899 122.184 120.400 -0.191 0.000 2.345 70 K HA 0.735 5.056 4.320 0.002 0.000 0.255 70 K C -1.996 174.576 176.600 -0.047 0.000 0.934 70 K CA -0.634 55.435 56.287 -0.363 0.000 0.801 70 K CB 1.354 33.140 32.500 -1.190 0.000 1.137 70 K HN 0.519 nan 8.250 nan 0.000 0.424 71 V N 4.116 124.044 119.914 0.024 0.000 2.347 71 V HA 0.246 4.367 4.120 0.002 0.000 0.280 71 V C -0.485 175.604 176.094 -0.009 0.000 1.021 71 V CA -0.612 61.725 62.300 0.062 0.000 0.847 71 V CB 1.158 33.041 31.823 0.101 0.000 0.990 71 V HN 0.834 nan 8.190 nan 0.000 0.444 72 E N 5.490 125.700 120.200 0.017 0.000 2.114 72 E HA 0.494 4.845 4.350 0.002 0.000 0.266 72 E C -1.149 175.434 176.600 -0.028 0.000 0.896 72 E CA -0.589 55.796 56.400 -0.025 0.000 0.750 72 E CB 1.168 30.867 29.700 -0.001 0.000 1.121 72 E HN 0.648 nan 8.360 nan 0.000 0.413 73 I N 3.896 124.438 120.570 -0.046 0.000 2.321 73 I HA 0.148 4.319 4.170 0.002 0.000 0.291 73 I C -0.377 175.740 176.117 -0.000 0.000 0.998 73 I CA -0.780 60.473 61.300 -0.079 0.000 1.227 73 I CB 1.213 39.130 38.000 -0.138 0.000 1.368 73 I HN 0.373 nan 8.210 nan 0.000 0.466 74 D N 4.555 124.949 120.400 -0.010 0.000 2.338 74 D HA 0.137 4.778 4.640 0.002 0.000 0.255 74 D C 1.030 177.291 176.300 -0.065 0.000 1.237 74 D CA 0.173 54.208 54.000 0.058 0.000 0.883 74 D CB 1.067 41.915 40.800 0.079 0.000 1.087 74 D HN 0.634 nan 8.370 nan 0.000 0.485 75 T N -1.190 113.327 114.554 -0.061 0.000 3.091 75 T HA 0.081 4.433 4.350 0.002 0.000 0.277 75 T C 1.426 176.120 174.700 -0.011 0.000 0.996 75 T CA -0.466 61.580 62.100 -0.090 0.000 0.897 75 T CB 0.442 69.321 68.868 0.018 0.000 1.109 75 T HN 0.196 nan 8.240 nan 0.000 0.534 76 K N 2.564 122.935 120.400 -0.049 0.000 1.988 76 K HA -0.194 4.127 4.320 0.002 0.000 0.221 76 K C 2.335 178.953 176.600 0.030 0.000 1.053 76 K CA 2.333 58.596 56.287 -0.040 0.000 0.959 76 K CB -0.395 32.051 32.500 -0.089 0.000 0.728 76 K HN 0.462 nan 8.250 nan 0.000 0.447 77 S N -0.933 114.774 115.700 0.011 0.000 2.558 77 S HA -0.079 4.392 4.470 0.002 0.000 0.217 77 S C 1.744 176.334 174.600 -0.016 0.000 0.975 77 S CA 0.013 58.221 58.200 0.013 0.000 0.912 77 S CB -0.350 62.847 63.200 -0.005 0.000 0.776 77 S HN 0.490 nan 8.310 nan 0.000 0.526 78 Y N 1.192 121.355 120.300 -0.229 0.000 2.403 78 Y HA -0.009 4.542 4.550 0.001 0.000 0.291 78 Y C 0.958 176.572 175.900 -0.476 0.000 1.143 78 Y CA 1.078 58.907 58.100 -0.452 0.000 1.257 78 Y CB -0.220 37.802 38.460 -0.730 0.000 0.984 78 Y HN 0.406 nan 8.280 nan 0.000 0.550 79 W N -0.777 120.541 121.300 0.031 0.000 3.132 79 W HA 0.218 4.879 4.660 0.002 0.000 0.364 79 W C 1.857 178.355 176.519 -0.035 0.000 1.129 79 W CA -0.627 56.715 57.345 -0.006 0.000 1.815 79 W CB 0.235 29.739 29.460 0.073 0.000 1.099 79 W HN -0.237 nan 8.180 nan 0.000 0.605 80 K N 1.646 122.099 120.400 0.088 0.000 2.044 80 K HA -0.191 4.130 4.320 0.002 0.000 0.210 80 K C 2.212 178.839 176.600 0.044 0.000 1.049 80 K CA 2.054 58.375 56.287 0.056 0.000 0.927 80 K CB -0.481 32.022 32.500 0.005 0.000 0.713 80 K HN 0.101 nan 8.250 nan 0.000 0.443 81 A N -0.242 122.581 122.820 0.006 0.000 2.067 81 A HA -0.074 4.247 4.320 0.002 0.000 0.219 81 A C 1.948 179.552 177.584 0.034 0.000 1.158 81 A CA 1.021 53.058 52.037 -0.001 0.000 0.661 81 A CB -0.360 18.614 19.000 -0.043 0.000 0.801 81 A HN 0.282 nan 8.150 nan 0.000 0.452 82 L N -1.216 120.054 121.223 0.079 0.000 2.418 82 L HA 0.227 4.569 4.340 0.002 0.000 0.218 82 L C 1.583 178.500 176.870 0.078 0.000 1.125 82 L CA 1.441 56.340 54.840 0.098 0.000 0.835 82 L CB -0.145 42.021 42.059 0.177 0.000 0.953 82 L HN 0.624 nan 8.230 nan 0.000 0.454 83 G N 0.026 108.874 108.800 0.080 0.000 2.147 83 G HA2 -0.268 3.694 3.960 0.002 0.000 0.244 83 G HA3 -0.268 3.694 3.960 0.002 0.000 0.244 83 G C 0.202 175.147 174.900 0.076 0.000 1.005 83 G CA 0.356 45.495 45.100 0.064 0.000 0.713 83 G HN 0.304 nan 8.290 nan 0.000 0.515 84 I N 0.930 121.565 120.570 0.108 0.000 2.436 84 I HA 0.452 4.623 4.170 0.002 0.000 0.289 84 I C 0.390 176.590 176.117 0.138 0.000 1.010 84 I CA -0.787 60.579 61.300 0.110 0.000 1.098 84 I CB 2.082 40.124 38.000 0.070 0.000 1.266 84 I HN 0.138 nan 8.210 nan 0.000 0.434 85 S N 8.576 124.354 115.700 0.130 0.000 2.465 85 S HA 0.459 4.930 4.470 0.002 0.000 0.279 85 S C -2.076 172.559 174.600 0.058 0.000 1.201 85 S CA -1.229 57.037 58.200 0.110 0.000 1.053 85 S CB 0.595 63.853 63.200 0.097 0.000 0.953 85 S HN 0.380 nan 8.310 nan 0.000 0.488 86 P HA 0.149 nan 4.420 nan 0.000 0.277 86 P C 1.301 178.307 177.300 -0.491 0.000 1.271 86 P CA -0.593 62.316 63.100 -0.318 0.000 0.795 86 P CB 0.450 32.127 31.700 -0.039 0.000 1.101 87 M N -1.493 117.577 119.600 -0.883 0.000 2.346 87 M HA -0.066 4.415 4.480 0.002 0.000 0.263 87 M C 0.050 176.333 176.300 -0.029 0.000 1.064 87 M CA 1.742 56.758 55.300 -0.473 0.000 1.083 87 M CB -0.678 31.712 32.600 -0.350 0.000 1.399 87 M HN 0.379 nan 8.290 nan 0.000 0.435 88 H N 0.238 119.231 119.070 -0.129 0.000 3.094 88 H HA 0.165 4.722 4.556 0.002 0.000 0.335 88 H C -0.067 175.208 175.328 -0.087 0.000 1.254 88 H CA -0.439 55.569 56.048 -0.067 0.000 1.240 88 H CB 1.125 30.880 29.762 -0.012 0.000 1.936 88 H HN 0.186 nan 8.280 nan 0.000 0.536 89 E N 1.845 121.585 120.200 -0.767 0.000 2.409 89 E HA -0.066 4.285 4.350 0.002 0.000 0.198 89 E C -0.413 175.731 176.600 -0.760 0.000 1.024 89 E CA 0.962 56.943 56.400 -0.697 0.000 0.861 89 E CB 0.167 29.448 29.700 -0.699 0.000 0.788 89 E HN 0.636 nan 8.360 nan 0.000 0.521 90 H N -0.423 118.419 119.070 -0.380 0.000 2.834 90 H HA 0.670 5.227 4.556 0.002 0.000 0.369 90 H C -0.972 174.367 175.328 0.019 0.000 1.174 90 H CA -0.678 55.322 56.048 -0.080 0.000 1.165 90 H CB 1.833 31.597 29.762 0.004 0.000 1.820 90 H HN 0.155 nan 8.280 nan 0.000 0.558 91 A N 1.381 124.230 122.820 0.048 0.000 2.271 91 A HA 0.502 4.823 4.320 0.002 0.000 0.317 91 A C -0.694 176.774 177.584 -0.192 0.000 1.245 91 A CA -0.597 51.312 52.037 -0.213 0.000 0.857 91 A CB 0.360 19.113 19.000 -0.411 0.000 1.175 91 A HN 0.752 nan 8.150 nan 0.000 0.512 92 E N 0.942 121.026 120.200 -0.193 0.000 2.187 92 E HA 0.562 4.914 4.350 0.002 0.000 0.268 92 E C -1.196 175.370 176.600 -0.057 0.000 0.896 92 E CA -0.419 55.920 56.400 -0.101 0.000 0.766 92 E CB 2.314 31.985 29.700 -0.049 0.000 1.142 92 E HN 0.366 nan 8.360 nan 0.000 0.408 93 V N 3.424 123.331 119.914 -0.012 0.000 2.483 93 V HA 0.385 4.506 4.120 0.002 0.000 0.297 93 V C -0.582 175.593 176.094 0.135 0.000 1.027 93 V CA -0.924 61.439 62.300 0.105 0.000 0.855 93 V CB 1.700 33.598 31.823 0.125 0.000 0.995 93 V HN 0.425 nan 8.190 nan 0.000 0.424 94 V N 6.145 126.153 119.914 0.156 0.000 2.435 94 V HA 0.646 4.767 4.120 0.002 0.000 0.290 94 V C -0.419 175.840 176.094 0.276 0.000 1.030 94 V CA -0.429 61.962 62.300 0.151 0.000 0.881 94 V CB 1.246 33.148 31.823 0.133 0.000 0.983 94 V HN 0.806 nan 8.190 nan 0.000 0.445 95 F N 1.358 121.391 119.950 0.139 0.000 2.588 95 F HA 0.798 5.326 4.527 0.002 0.000 0.314 95 F C -0.230 175.656 175.800 0.143 0.000 1.069 95 F CA -0.891 57.190 58.000 0.135 0.000 0.931 95 F CB 1.491 40.565 39.000 0.125 0.000 1.260 95 F HN 0.269 nan 8.300 nan 0.000 0.465 96 T N 2.545 117.222 114.554 0.205 0.000 2.767 96 T HA 0.701 5.053 4.350 0.002 0.000 0.288 96 T C -0.133 174.686 174.700 0.199 0.000 0.963 96 T CA -0.285 61.874 62.100 0.099 0.000 1.019 96 T CB 0.986 69.913 68.868 0.097 0.000 0.923 96 T HN 0.921 nan 8.240 nan 0.000 0.468 97 A N 3.448 126.308 122.820 0.067 0.000 2.312 97 A HA 0.650 4.972 4.320 0.002 0.000 0.326 97 A C 0.733 178.334 177.584 0.028 0.000 1.172 97 A CA -0.660 51.381 52.037 0.007 0.000 0.821 97 A CB -0.048 18.760 19.000 -0.321 0.000 1.166 97 A HN 1.041 nan 8.150 nan 0.000 0.493 98 N N 0.685 119.478 118.700 0.155 0.000 2.780 98 N HA -0.116 4.625 4.740 0.002 0.000 0.248 98 N C -1.000 174.541 175.510 0.051 0.000 1.102 98 N CA 0.498 53.612 53.050 0.105 0.000 0.697 98 N CB -0.645 37.780 38.487 -0.103 0.000 1.028 98 N HN 0.832 nan 8.380 nan 0.000 0.554 99 D N 0.525 120.971 120.400 0.075 0.000 2.412 99 D HA 0.178 4.819 4.640 0.002 0.000 0.257 99 D C 0.829 177.156 176.300 0.044 0.000 1.217 99 D CA 0.708 54.736 54.000 0.047 0.000 0.897 99 D CB 1.519 42.348 40.800 0.049 0.000 1.132 99 D HN 0.331 nan 8.370 nan 0.000 0.493 100 S N 0.201 115.919 115.700 0.029 0.000 5.050 100 S HA 0.041 4.512 4.470 0.002 0.000 0.076 100 S C 0.422 175.036 174.600 0.024 0.000 1.801 100 S CA 0.058 58.273 58.200 0.025 0.000 3.775 100 S CB -1.250 61.965 63.200 0.026 0.000 0.363 100 S HN 0.727 nan 8.310 nan 0.000 0.474 101 G N 2.528 111.345 108.800 0.029 0.000 3.209 101 G HA2 0.706 4.667 3.960 0.002 0.000 0.236 101 G HA3 0.706 4.667 3.960 0.002 0.000 0.236 101 G C -3.120 171.809 174.900 0.048 0.000 1.329 101 G CA -0.765 44.355 45.100 0.033 0.000 1.015 101 G HN 0.551 nan 8.290 nan 0.000 0.571 102 P HA 0.152 nan 4.420 nan 0.000 0.264 102 P C -0.813 176.545 177.300 0.097 0.000 1.183 102 P CA 0.237 63.397 63.100 0.100 0.000 0.763 102 P CB 0.772 32.532 31.700 0.101 0.000 0.807 103 R N 2.898 123.490 120.500 0.155 0.000 2.711 103 R HA 0.437 4.778 4.340 0.002 0.000 0.284 103 R C 0.558 176.961 176.300 0.171 0.000 0.968 103 R CA -0.999 55.148 56.100 0.078 0.000 0.924 103 R CB 1.482 31.761 30.300 -0.034 0.000 1.162 103 R HN 0.485 nan 8.270 nan 0.000 0.465 104 R N 2.144 122.666 120.500 0.036 0.000 2.308 104 R HA 0.300 4.641 4.340 0.002 0.000 0.305 104 R C -0.551 175.699 176.300 -0.084 0.000 1.053 104 R CA -0.326 55.816 56.100 0.069 0.000 0.957 104 R CB 0.462 30.769 30.300 0.012 0.000 1.022 104 R HN 0.458 nan 8.270 nan 0.000 0.461 105 Y N 0.274 120.565 120.300 -0.015 0.000 2.352 105 Y HA 0.251 4.802 4.550 0.002 0.000 0.339 105 Y C 0.365 176.150 175.900 -0.193 0.000 0.992 105 Y CA -0.266 57.748 58.100 -0.144 0.000 1.100 105 Y CB 2.309 40.612 38.460 -0.261 0.000 1.192 105 Y HN 0.396 nan 8.280 nan 0.000 0.458 106 T N 5.376 119.877 114.554 -0.089 0.000 2.809 106 T HA 0.475 4.826 4.350 0.002 0.000 0.284 106 T C -0.597 174.034 174.700 -0.116 0.000 0.992 106 T CA -0.562 61.477 62.100 -0.102 0.000 0.957 106 T CB 0.431 69.247 68.868 -0.085 0.000 0.942 106 T HN 0.243 nan 8.240 nan 0.000 0.439 107 I N 3.344 123.835 120.570 -0.132 0.000 2.307 107 I HA 0.535 4.706 4.170 0.002 0.000 0.289 107 I C 0.419 176.494 176.117 -0.069 0.000 1.021 107 I CA -0.917 60.320 61.300 -0.105 0.000 1.224 107 I CB 0.387 38.324 38.000 -0.105 0.000 1.376 107 I HN 0.646 nan 8.210 nan 0.000 0.470 108 A N 5.803 128.600 122.820 -0.038 0.000 2.303 108 A HA 0.878 5.199 4.320 0.002 0.000 0.320 108 A C -0.224 177.366 177.584 0.009 0.000 1.192 108 A CA -0.509 51.514 52.037 -0.023 0.000 0.821 108 A CB 1.172 20.163 19.000 -0.015 0.000 1.188 108 A HN 0.810 nan 8.150 nan 0.000 0.492 109 A N 3.298 126.122 122.820 0.006 0.000 2.357 109 A HA 0.679 5.001 4.320 0.002 0.000 0.295 109 A C -0.524 177.090 177.584 0.050 0.000 1.121 109 A CA -0.367 51.693 52.037 0.039 0.000 0.742 109 A CB 0.558 19.549 19.000 -0.014 0.000 1.181 109 A HN 0.801 nan 8.150 nan 0.000 0.454 110 M N 3.794 123.456 119.600 0.102 0.000 2.063 110 M HA 0.391 4.872 4.480 0.002 0.000 0.348 110 M C -1.001 175.402 176.300 0.171 0.000 1.180 110 M CA 0.174 55.541 55.300 0.112 0.000 1.059 110 M CB 0.681 33.340 32.600 0.097 0.000 1.544 110 M HN 0.520 nan 8.290 nan 0.000 0.447 111 L N 1.934 123.270 121.223 0.188 0.000 2.317 111 L HA 0.675 5.016 4.340 0.002 0.000 0.281 111 L C -0.106 176.970 176.870 0.344 0.000 1.024 111 L CA -0.460 54.545 54.840 0.275 0.000 0.810 111 L CB 1.931 44.135 42.059 0.243 0.000 1.240 111 L HN 0.631 nan 8.230 nan 0.000 0.427 112 S N 1.749 117.570 115.700 0.203 0.000 2.667 112 S HA 0.462 4.933 4.470 0.002 0.000 0.292 112 S C -2.082 172.332 174.600 -0.311 0.000 1.126 112 S CA -0.967 57.160 58.200 -0.122 0.000 0.881 112 S CB 2.394 65.554 63.200 -0.067 0.000 1.132 112 S HN 0.347 nan 8.310 nan 0.000 0.492 113 P HA -0.025 nan 4.420 nan 0.000 0.218 113 P C -0.034 176.977 177.300 -0.482 0.000 1.148 113 P CA 1.381 64.043 63.100 -0.729 0.000 0.822 113 P CB 0.067 31.344 31.700 -0.704 0.000 0.784 114 Y N -1.972 118.252 120.300 -0.126 0.000 2.706 114 Y HA 0.475 5.026 4.550 0.002 0.000 0.255 114 Y C 0.516 176.417 175.900 0.001 0.000 1.163 114 Y CA -0.108 57.972 58.100 -0.033 0.000 1.174 114 Y CB 0.747 39.176 38.460 -0.052 0.000 1.200 114 Y HN -0.194 nan 8.280 nan 0.000 0.544 115 S N 0.159 115.917 115.700 0.097 0.000 2.565 115 S HA 0.617 5.088 4.470 0.002 0.000 0.274 115 S C -1.942 172.768 174.600 0.184 0.000 1.144 115 S CA -0.533 57.715 58.200 0.081 0.000 0.849 115 S CB 0.743 63.970 63.200 0.046 0.000 1.103 115 S HN 0.234 nan 8.310 nan 0.000 0.455 116 Y N -0.451 119.875 120.300 0.043 0.000 2.592 116 Y HA 0.810 5.361 4.550 0.002 0.000 0.334 116 Y C -1.109 174.817 175.900 0.043 0.000 1.136 116 Y CA -0.879 57.251 58.100 0.051 0.000 1.042 116 Y CB 1.028 39.525 38.460 0.062 0.000 1.325 116 Y HN 0.413 nan 8.280 nan 0.000 0.457 117 S N 1.658 117.480 115.700 0.203 0.000 2.519 117 S HA 0.703 5.174 4.470 0.002 0.000 0.309 117 S C -0.831 173.892 174.600 0.205 0.000 1.100 117 S CA -0.564 57.704 58.200 0.113 0.000 1.059 117 S CB 1.414 64.655 63.200 0.068 0.000 1.008 117 S HN 0.888 nan 8.310 nan 0.000 0.478 118 T N 0.196 114.866 114.554 0.193 0.000 2.876 118 T HA 0.783 5.135 4.350 0.002 0.000 0.289 118 T C -0.598 174.161 174.700 0.098 0.000 1.014 118 T CA -0.678 61.523 62.100 0.170 0.000 0.986 118 T CB 1.677 70.688 68.868 0.238 0.000 1.021 118 T HN 0.343 nan 8.240 nan 0.000 0.458 119 T N 1.801 116.392 114.554 0.062 0.000 2.886 119 T HA 0.729 5.080 4.350 0.002 0.000 0.292 119 T C -0.527 174.180 174.700 0.012 0.000 1.012 119 T CA -0.705 61.417 62.100 0.037 0.000 0.982 119 T CB 1.498 70.379 68.868 0.020 0.000 1.018 119 T HN 1.071 nan 8.240 nan 0.000 0.451 120 A N 2.678 125.504 122.820 0.010 0.000 2.260 120 A HA 0.710 5.031 4.320 0.002 0.000 0.314 120 A C -0.339 177.212 177.584 -0.055 0.000 1.257 120 A CA -0.545 51.474 52.037 -0.031 0.000 0.871 120 A CB 0.437 19.440 19.000 0.005 0.000 1.166 120 A HN 0.675 nan 8.150 nan 0.000 0.522 121 V N 3.922 123.780 119.914 -0.094 0.000 2.370 121 V HA 0.396 4.517 4.120 0.002 0.000 0.283 121 V C -0.302 175.664 176.094 -0.212 0.000 1.023 121 V CA -0.368 61.865 62.300 -0.112 0.000 0.857 121 V CB 1.284 33.057 31.823 -0.083 0.000 0.985 121 V HN 0.613 nan 8.190 nan 0.000 0.443 122 V N 4.718 124.476 119.914 -0.260 0.000 2.409 122 V HA 0.723 4.845 4.120 0.002 0.000 0.291 122 V C 0.203 176.138 176.094 -0.264 0.000 1.020 122 V CA -0.333 61.699 62.300 -0.447 0.000 0.848 122 V CB 1.858 33.349 31.823 -0.554 0.000 0.990 122 V HN 1.011 nan 8.190 nan 0.000 0.430 123 T N 1.113 115.529 114.554 -0.230 0.000 2.901 123 T HA 0.612 4.963 4.350 0.002 0.000 0.293 123 T C -0.582 174.066 174.700 -0.087 0.000 1.084 123 T CA -0.811 61.216 62.100 -0.122 0.000 1.008 123 T CB 2.221 71.040 68.868 -0.083 0.000 1.170 123 T HN 0.495 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.670 118.700 -0.050 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667