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 3dgd_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 174.974 174.990 -0.026 0.000 1.270 10 C CA 0.000 59.019 59.018 0.002 0.000 1.963 10 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 11 P HA -0.001 nan 4.420 nan 0.000 0.220 11 P C -0.126 177.045 177.300 -0.216 0.000 1.148 11 P CA 0.798 63.868 63.100 -0.049 0.000 0.803 11 P CB 0.280 31.965 31.700 -0.027 0.000 0.782 12 L N -1.144 119.873 121.223 -0.344 0.000 2.438 12 L HA 0.600 4.941 4.340 0.002 0.000 0.270 12 L C -1.212 175.517 176.870 -0.235 0.000 0.972 12 L CA -0.713 53.908 54.840 -0.364 0.000 0.831 12 L CB 1.743 43.427 42.059 -0.625 0.000 1.273 12 L HN -0.236 nan 8.230 nan 0.000 0.405 13 M N 5.233 124.710 119.600 -0.205 0.000 2.457 13 M HA 0.641 5.122 4.480 0.002 0.000 0.300 13 M C -1.973 174.194 176.300 -0.220 0.000 1.141 13 M CA -0.602 54.541 55.300 -0.261 0.000 0.901 13 M CB 2.276 34.684 32.600 -0.320 0.000 1.687 13 M HN 0.390 nan 8.290 nan 0.000 0.449 14 V N 4.145 123.925 119.914 -0.224 0.000 2.540 14 V HA 0.556 4.677 4.120 0.002 0.000 0.302 14 V C -0.659 175.340 176.094 -0.158 0.000 1.035 14 V CA -0.774 61.430 62.300 -0.160 0.000 0.873 14 V CB 2.058 33.809 31.823 -0.121 0.000 0.992 14 V HN 0.847 nan 8.190 nan 0.000 0.428 15 K N 3.566 123.895 120.400 -0.117 0.000 2.397 15 K HA 0.808 5.129 4.320 0.002 0.000 0.253 15 K C -1.844 174.714 176.600 -0.070 0.000 0.932 15 K CA -0.479 55.752 56.287 -0.093 0.000 0.795 15 K CB 2.181 34.638 32.500 -0.071 0.000 1.159 15 K HN 0.477 nan 8.250 nan 0.000 0.424 16 V N 5.300 125.169 119.914 -0.075 0.000 2.531 16 V HA 0.475 4.596 4.120 0.002 0.000 0.301 16 V C -0.824 175.235 176.094 -0.058 0.000 1.034 16 V CA -1.028 61.222 62.300 -0.083 0.000 0.865 16 V CB 1.443 33.174 31.823 -0.153 0.000 0.995 16 V HN 0.622 nan 8.190 nan 0.000 0.424 17 L N 2.882 124.097 121.223 -0.014 0.000 2.333 17 L HA 0.643 4.984 4.340 0.002 0.000 0.269 17 L C -0.311 176.610 176.870 0.086 0.000 1.010 17 L CA -0.358 54.501 54.840 0.031 0.000 0.818 17 L CB 1.828 43.919 42.059 0.053 0.000 1.306 17 L HN 0.656 nan 8.230 nan 0.000 0.430 18 D N 0.972 121.460 120.400 0.146 0.000 2.412 18 D HA 0.418 5.059 4.640 0.002 0.000 0.224 18 D C 0.607 177.074 176.300 0.279 0.000 1.093 18 D CA -0.300 53.887 54.000 0.312 0.000 0.850 18 D CB 1.790 42.812 40.800 0.371 0.000 1.046 18 D HN 0.618 nan 8.370 nan 0.000 0.507 19 A N 3.283 126.269 122.820 0.277 0.000 2.119 19 A HA -0.009 4.312 4.320 0.002 0.000 0.217 19 A C 1.949 179.623 177.584 0.150 0.000 1.153 19 A CA 0.605 52.744 52.037 0.171 0.000 0.692 19 A CB 0.067 19.145 19.000 0.131 0.000 0.799 19 A HN 0.487 nan 8.150 nan 0.000 0.458 20 V N -0.486 119.560 119.914 0.221 0.000 2.446 20 V HA -0.113 4.008 4.120 0.002 0.000 0.244 20 V C 2.361 178.547 176.094 0.153 0.000 1.039 20 V CA 1.888 64.275 62.300 0.146 0.000 1.045 20 V CB -0.596 31.304 31.823 0.129 0.000 0.681 20 V HN 0.528 nan 8.190 nan 0.000 0.459 21 R N -0.141 120.482 120.500 0.204 0.000 2.308 21 R HA 0.328 4.669 4.340 0.002 0.000 0.202 21 R C 1.327 177.693 176.300 0.111 0.000 0.898 21 R CA 0.634 56.819 56.100 0.142 0.000 1.046 21 R CB 0.523 30.910 30.300 0.145 0.000 1.026 21 R HN 0.524 nan 8.270 nan 0.000 0.512 22 G N 1.906 110.777 108.800 0.120 0.000 2.291 22 G HA2 -0.263 3.698 3.960 0.002 0.000 0.271 22 G HA3 -0.263 3.698 3.960 0.002 0.000 0.271 22 G C -0.241 174.707 174.900 0.080 0.000 1.099 22 G CA 0.382 45.535 45.100 0.088 0.000 0.919 22 G HN 0.427 nan 8.290 nan 0.000 0.496 23 S N -1.469 114.289 115.700 0.097 0.000 2.565 23 S HA 0.874 5.345 4.470 0.002 0.000 0.269 23 S C -3.031 171.617 174.600 0.080 0.000 1.153 23 S CA -1.091 57.157 58.200 0.079 0.000 0.835 23 S CB 3.132 66.381 63.200 0.082 0.000 1.122 23 S HN 0.258 nan 8.310 nan 0.000 0.462 24 P HA 0.292 nan 4.420 nan 0.000 0.268 24 P C -0.714 176.612 177.300 0.043 0.000 1.208 24 P CA -0.030 63.090 63.100 0.034 0.000 0.777 24 P CB 0.164 31.876 31.700 0.021 0.000 0.875 25 A N 4.283 127.091 122.820 -0.020 0.000 2.391 25 A HA 0.492 4.813 4.320 0.002 0.000 0.316 25 A C 0.620 178.156 177.584 -0.081 0.000 1.381 25 A CA -0.736 51.249 52.037 -0.087 0.000 0.998 25 A CB -0.986 17.765 19.000 -0.414 0.000 1.147 25 A HN 0.575 nan 8.150 nan 0.000 0.545 26 I N -0.718 119.865 120.570 0.022 0.000 2.488 26 I HA 0.596 4.767 4.170 0.002 0.000 0.299 26 I C 0.387 176.504 176.117 0.001 0.000 0.984 26 I CA -0.754 60.547 61.300 0.001 0.000 1.250 26 I CB 1.090 39.100 38.000 0.017 0.000 1.389 26 I HN 0.633 nan 8.210 nan 0.000 0.488 27 N N 1.970 120.655 118.700 -0.026 0.000 2.747 27 N HA -0.133 4.608 4.740 0.002 0.000 0.249 27 N C -1.092 174.393 175.510 -0.041 0.000 1.107 27 N CA 0.731 53.765 53.050 -0.027 0.000 0.707 27 N CB -0.723 37.760 38.487 -0.007 0.000 1.054 27 N HN 0.514 nan 8.380 nan 0.000 0.555 28 V N 0.287 120.145 119.914 -0.093 0.000 2.427 28 V HA 0.757 4.878 4.120 0.002 0.000 0.286 28 V C 0.811 176.829 176.094 -0.127 0.000 1.034 28 V CA -0.481 61.735 62.300 -0.140 0.000 0.893 28 V CB 1.538 33.185 31.823 -0.294 0.000 0.982 28 V HN 0.343 nan 8.190 nan 0.000 0.452 29 A N 4.919 127.676 122.820 -0.105 0.000 2.401 29 A HA 0.661 4.982 4.320 0.002 0.000 0.259 29 A C -0.402 177.096 177.584 -0.144 0.000 1.103 29 A CA -0.186 51.770 52.037 -0.135 0.000 0.789 29 A CB 0.491 19.432 19.000 -0.099 0.000 1.035 29 A HN 0.714 nan 8.150 nan 0.000 0.491 30 V N 4.122 123.896 119.914 -0.233 0.000 2.656 30 V HA 0.406 4.527 4.120 0.002 0.000 0.307 30 V C -0.513 175.370 176.094 -0.350 0.000 1.051 30 V CA -0.656 61.535 62.300 -0.183 0.000 0.893 30 V CB 1.744 33.485 31.823 -0.137 0.000 0.999 30 V HN 0.970 nan 8.190 nan 0.000 0.426 31 H N 2.494 121.500 119.070 -0.108 0.000 2.524 31 H HA 0.709 5.266 4.556 0.001 0.000 0.353 31 H C -1.192 173.972 175.328 -0.273 0.000 1.136 31 H CA -0.548 55.357 56.048 -0.239 0.000 1.193 31 H CB 2.575 32.183 29.762 -0.256 0.000 1.558 31 H HN 0.402 nan 8.280 nan 0.000 0.515 32 V N 4.062 123.818 119.914 -0.263 0.000 2.540 32 V HA 0.350 4.471 4.120 0.002 0.000 0.302 32 V C -0.676 175.257 176.094 -0.269 0.000 1.035 32 V CA -0.690 61.554 62.300 -0.093 0.000 0.873 32 V CB 1.259 33.193 31.823 0.184 0.000 0.992 32 V HN 0.498 nan 8.190 nan 0.000 0.428 33 F N 2.527 122.559 119.950 0.137 0.000 2.579 33 F HA 0.739 5.266 4.527 0.001 0.000 0.324 33 F C 0.183 176.075 175.800 0.154 0.000 1.058 33 F CA -0.796 57.305 58.000 0.168 0.000 0.944 33 F CB 1.982 40.989 39.000 0.011 0.000 1.245 33 F HN 0.317 nan 8.300 nan 0.000 0.477 34 R N 1.558 122.246 120.500 0.312 0.000 2.599 34 R HA 0.458 4.799 4.340 0.002 0.000 0.295 34 R C -1.088 175.247 176.300 0.058 0.000 0.963 34 R CA -1.060 54.934 56.100 -0.177 0.000 0.883 34 R CB 1.539 31.563 30.300 -0.459 0.000 1.171 34 R HN 0.545 nan 8.270 nan 0.000 0.450 35 K N 2.299 122.608 120.400 -0.151 0.000 2.416 35 K HA 0.246 4.567 4.320 0.002 0.000 0.283 35 K C -0.781 175.663 176.600 -0.260 0.000 1.037 35 K CA 0.225 56.277 56.287 -0.392 0.000 0.995 35 K CB 1.162 33.298 32.500 -0.606 0.000 0.938 35 K HN 0.637 nan 8.250 nan 0.000 0.475 36 A N 3.289 125.984 122.820 -0.208 0.000 2.248 36 A HA 0.616 4.937 4.320 0.002 0.000 0.316 36 A C 1.085 178.574 177.584 -0.159 0.000 1.101 36 A CA 0.100 52.056 52.037 -0.134 0.000 0.875 36 A CB 0.562 19.521 19.000 -0.068 0.000 1.207 36 A HN 0.843 nan 8.150 nan 0.000 0.504 37 A N 0.164 122.917 122.820 -0.111 0.000 1.908 37 A HA -0.170 4.151 4.320 0.002 0.000 0.218 37 A C 1.389 178.908 177.584 -0.109 0.000 1.181 37 A CA 2.252 54.227 52.037 -0.104 0.000 0.627 37 A CB -0.815 18.142 19.000 -0.072 0.000 0.818 37 A HN 0.905 nan 8.150 nan 0.000 0.445 38 D N -1.113 119.228 120.400 -0.099 0.000 2.378 38 D HA -0.028 4.613 4.640 0.002 0.000 0.227 38 D C 0.431 176.648 176.300 -0.138 0.000 1.012 38 D CA 0.937 54.879 54.000 -0.098 0.000 0.905 38 D CB -0.653 40.105 40.800 -0.071 0.000 0.895 38 D HN 0.600 nan 8.370 nan 0.000 0.532 39 D N -1.091 119.191 120.400 -0.196 0.000 3.017 39 D HA -0.192 4.449 4.640 0.002 0.000 0.220 39 D C -0.640 175.463 176.300 -0.329 0.000 1.141 39 D CA 1.398 55.227 54.000 -0.285 0.000 0.848 39 D CB -1.713 38.955 40.800 -0.220 0.000 1.102 39 D HN 0.416 nan 8.370 nan 0.000 0.427 40 T N -3.722 110.676 114.554 -0.260 0.000 2.927 40 T HA 0.584 4.935 4.350 0.002 0.000 0.281 40 T C 0.094 174.639 174.700 -0.258 0.000 0.998 40 T CA -0.780 61.188 62.100 -0.220 0.000 1.019 40 T CB 0.879 69.704 68.868 -0.071 0.000 1.061 40 T HN 0.277 nan 8.240 nan 0.000 0.518 41 W N 1.304 122.550 121.300 -0.089 0.000 2.332 41 W HA 0.416 5.077 4.660 0.001 0.000 0.306 41 W C 0.347 176.917 176.519 0.085 0.000 1.149 41 W CA -0.710 56.596 57.345 -0.064 0.000 1.271 41 W CB 0.833 30.123 29.460 -0.284 0.000 1.243 41 W HN 0.494 nan 8.180 nan 0.000 0.459 42 E N 4.376 124.819 120.200 0.405 0.000 2.191 42 E HA 0.301 4.652 4.350 0.002 0.000 0.278 42 E C -2.248 174.632 176.600 0.466 0.000 0.972 42 E CA -2.376 54.237 56.400 0.355 0.000 0.804 42 E CB 1.011 30.830 29.700 0.198 0.000 1.110 42 E HN 0.002 nan 8.360 nan 0.000 0.394 43 P HA -0.040 nan 4.420 nan 0.000 0.264 43 P C -0.281 177.114 177.300 0.158 0.000 1.183 43 P CA 0.458 63.651 63.100 0.155 0.000 0.763 43 P CB 0.245 32.009 31.700 0.107 0.000 0.807 44 F N 3.282 123.188 119.950 -0.074 0.000 2.531 44 F HA 0.590 5.118 4.527 0.002 0.000 0.273 44 F C 0.072 175.863 175.800 -0.015 0.000 0.960 44 F CA 0.564 58.583 58.000 0.031 0.000 1.207 44 F CB 0.418 39.515 39.000 0.161 0.000 1.012 44 F HN 0.385 nan 8.300 nan 0.000 0.738 45 A N -0.271 122.475 122.820 -0.123 0.000 2.586 45 A HA 0.655 4.976 4.320 0.002 0.000 0.291 45 A C -1.068 176.415 177.584 -0.167 0.000 1.062 45 A CA 0.079 51.993 52.037 -0.205 0.000 0.666 45 A CB 0.573 19.452 19.000 -0.201 0.000 1.281 45 A HN 0.554 nan 8.150 nan 0.000 0.421 46 S N -0.754 114.839 115.700 -0.179 0.000 2.656 46 S HA 1.002 5.473 4.470 0.002 0.000 0.273 46 S C -0.095 174.388 174.600 -0.194 0.000 1.168 46 S CA 0.112 58.175 58.200 -0.229 0.000 0.817 46 S CB 1.137 64.151 63.200 -0.309 0.000 1.146 46 S HN 2.753 nan 8.310 nan 0.000 0.475 47 G N 0.080 108.746 108.800 -0.223 0.000 2.325 47 G HA2 0.510 4.471 3.960 0.002 0.000 0.295 47 G HA3 0.510 4.471 3.960 0.002 0.000 0.295 47 G C -2.361 172.444 174.900 -0.159 0.000 1.274 47 G CA -0.883 44.122 45.100 -0.158 0.000 0.857 47 G HN 0.722 nan 8.290 nan 0.000 0.499 48 K N 0.276 120.608 120.400 -0.113 0.000 2.375 48 K HA 0.620 4.941 4.320 0.002 0.000 0.249 48 K C -0.113 176.439 176.600 -0.080 0.000 0.942 48 K CA -0.643 55.584 56.287 -0.100 0.000 0.806 48 K CB 2.189 34.643 32.500 -0.077 0.000 1.227 48 K HN 0.827 nan 8.250 nan 0.000 0.430 49 T N -1.111 113.392 114.554 -0.085 0.000 2.898 49 T HA 0.132 4.483 4.350 0.002 0.000 0.301 49 T C 0.859 175.536 174.700 -0.038 0.000 1.049 49 T CA -0.684 61.376 62.100 -0.067 0.000 1.095 49 T CB 1.015 69.830 68.868 -0.088 0.000 0.976 49 T HN 0.589 nan 8.240 nan 0.000 0.539 50 S N 1.251 116.943 115.700 -0.013 0.000 2.632 50 S HA 0.205 4.676 4.470 0.002 0.000 0.267 50 S C 1.082 175.681 174.600 -0.001 0.000 1.193 50 S CA -0.843 57.358 58.200 0.001 0.000 1.003 50 S CB 0.232 63.450 63.200 0.030 0.000 1.073 50 S HN 0.764 nan 8.310 nan 0.000 0.553 51 E N 0.652 120.854 120.200 0.002 0.000 2.418 51 E HA -0.059 4.292 4.350 0.002 0.000 0.197 51 E C 1.578 178.183 176.600 0.009 0.000 1.026 51 E CA 1.103 57.505 56.400 0.004 0.000 0.862 51 E CB -0.243 29.458 29.700 0.002 0.000 0.799 51 E HN 0.742 nan 8.360 nan 0.000 0.518 52 S N -0.821 114.888 115.700 0.015 0.000 2.577 52 S HA 0.284 4.755 4.470 0.002 0.000 0.219 52 S C 1.450 176.058 174.600 0.014 0.000 0.962 52 S CA 0.260 58.472 58.200 0.020 0.000 0.921 52 S CB 0.577 63.797 63.200 0.033 0.000 0.789 52 S HN 0.285 nan 8.310 nan 0.000 0.497 53 G N 0.576 109.376 108.800 -0.001 0.000 2.143 53 G HA2 -0.227 3.734 3.960 0.002 0.000 0.249 53 G HA3 -0.227 3.734 3.960 0.002 0.000 0.249 53 G C -0.305 174.571 174.900 -0.040 0.000 0.981 53 G CA 0.140 45.223 45.100 -0.028 0.000 0.665 53 G HN 0.610 nan 8.290 nan 0.000 0.528 54 E N -0.861 119.332 120.200 -0.011 0.000 2.202 54 E HA 0.681 5.032 4.350 0.002 0.000 0.272 54 E C -0.747 175.819 176.600 -0.057 0.000 0.951 54 E CA -1.027 55.346 56.400 -0.045 0.000 0.813 54 E CB 2.138 31.873 29.700 0.058 0.000 1.151 54 E HN 0.218 nan 8.360 nan 0.000 0.398 55 L N 3.200 124.317 121.223 -0.178 0.000 2.377 55 L HA 0.296 4.637 4.340 0.002 0.000 0.270 55 L C -1.251 175.471 176.870 -0.247 0.000 0.991 55 L CA -0.264 54.492 54.840 -0.139 0.000 0.851 55 L CB 0.615 42.599 42.059 -0.124 0.000 1.218 55 L HN 0.556 nan 8.230 nan 0.000 0.420 56 H N 3.132 122.162 119.070 -0.066 0.000 2.559 56 H HA 0.557 5.114 4.556 0.001 0.000 0.343 56 H C 0.749 176.036 175.328 -0.069 0.000 1.209 56 H CA 0.050 56.059 56.048 -0.065 0.000 1.287 56 H CB 1.924 31.655 29.762 -0.053 0.000 1.650 56 H HN 0.797 nan 8.280 nan 0.000 0.567 57 G N 0.875 109.703 108.800 0.047 0.000 2.143 57 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 57 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 57 G C 1.104 175.973 174.900 -0.051 0.000 0.991 57 G CA 0.549 45.648 45.100 -0.001 0.000 0.689 57 G HN 0.532 nan 8.290 nan 0.000 0.522 58 L N -0.940 120.236 121.223 -0.079 0.000 2.046 58 L HA 0.148 4.489 4.340 0.002 0.000 0.208 58 L C 1.812 178.608 176.870 -0.124 0.000 1.077 58 L CA 2.082 56.860 54.840 -0.103 0.000 0.747 58 L CB -0.196 41.805 42.059 -0.096 0.000 0.896 58 L HN 0.481 nan 8.230 nan 0.000 0.432 59 T N -2.337 112.157 114.554 -0.099 0.000 2.647 59 T HA 0.457 4.808 4.350 0.002 0.000 0.295 59 T C -0.877 173.814 174.700 -0.015 0.000 1.126 59 T CA -0.189 61.867 62.100 -0.072 0.000 1.040 59 T CB 1.715 70.615 68.868 0.054 0.000 1.472 59 T HN 0.182 nan 8.240 nan 0.000 0.500 60 T N -1.098 113.490 114.554 0.057 0.000 2.916 60 T HA 0.528 4.879 4.350 0.002 0.000 0.292 60 T C 0.955 175.760 174.700 0.175 0.000 1.055 60 T CA -0.613 61.536 62.100 0.082 0.000 1.009 60 T CB 1.757 70.663 68.868 0.062 0.000 1.118 60 T HN 0.681 nan 8.240 nan 0.000 0.497 61 E N 0.407 120.701 120.200 0.157 0.000 2.070 61 E HA -0.262 4.089 4.350 0.002 0.000 0.197 61 E C 1.857 178.579 176.600 0.204 0.000 1.004 61 E CA 1.870 58.389 56.400 0.199 0.000 0.805 61 E CB -0.044 29.735 29.700 0.132 0.000 0.744 61 E HN 0.859 nan 8.360 nan 0.000 0.451 62 E N 0.082 120.372 120.200 0.150 0.000 2.097 62 E HA -0.280 4.071 4.350 0.002 0.000 0.196 62 E C 1.992 178.697 176.600 0.175 0.000 1.000 62 E CA 1.552 58.030 56.400 0.131 0.000 0.804 62 E CB -0.024 29.731 29.700 0.091 0.000 0.740 62 E HN 0.291 nan 8.360 nan 0.000 0.454 63 E N -0.797 119.539 120.200 0.226 0.000 2.250 63 E HA -0.103 4.248 4.350 0.002 0.000 0.192 63 E C 0.129 177.056 176.600 0.545 0.000 0.986 63 E CA -0.105 56.480 56.400 0.308 0.000 0.849 63 E CB 0.088 29.908 29.700 0.200 0.000 0.797 63 E HN 0.115 nan 8.360 nan 0.000 0.482 64 F N 3.482 123.620 119.950 0.312 0.000 2.626 64 F HA 0.153 4.680 4.527 0.001 0.000 0.353 64 F C 0.025 175.921 175.800 0.159 0.000 1.230 64 F CA -1.136 57.016 58.000 0.253 0.000 1.298 64 F CB -0.334 38.757 39.000 0.151 0.000 1.670 64 F HN -0.224 nan 8.300 nan 0.000 0.633 65 V N 1.194 121.159 119.914 0.085 0.000 3.264 65 V HA 0.273 4.394 4.120 0.002 0.000 0.304 65 V C 0.548 176.558 176.094 -0.140 0.000 1.086 65 V CA -1.088 61.199 62.300 -0.021 0.000 1.090 65 V CB 0.752 32.599 31.823 0.039 0.000 1.112 65 V HN 0.571 nan 8.190 nan 0.000 0.472 66 E N 0.807 120.938 120.200 -0.115 0.000 2.529 66 E HA 0.433 4.784 4.350 0.002 0.000 0.259 66 E C 0.210 176.738 176.600 -0.120 0.000 0.966 66 E CA 0.898 57.229 56.400 -0.115 0.000 0.937 66 E CB -0.088 29.570 29.700 -0.069 0.000 0.923 66 E HN 1.245 nan 8.360 nan 0.000 0.468 67 G N 3.183 111.906 108.800 -0.129 0.000 2.325 67 G HA2 0.259 4.220 3.960 0.002 0.000 0.295 67 G HA3 0.259 4.220 3.960 0.002 0.000 0.295 67 G C -1.602 173.130 174.900 -0.280 0.000 1.274 67 G CA -0.823 44.120 45.100 -0.262 0.000 0.857 67 G HN 0.394 nan 8.290 nan 0.000 0.499 68 I N 0.642 120.965 120.570 -0.411 0.000 2.377 68 I HA 0.553 4.724 4.170 0.002 0.000 0.293 68 I C -0.975 174.881 176.117 -0.436 0.000 0.987 68 I CA -1.101 60.035 61.300 -0.274 0.000 1.185 68 I CB 0.791 38.686 38.000 -0.176 0.000 1.341 68 I HN 0.455 nan 8.210 nan 0.000 0.455 69 Y N 4.152 124.229 120.300 -0.371 0.000 2.462 69 Y HA 0.485 5.036 4.550 0.001 0.000 0.346 69 Y C 0.178 175.921 175.900 -0.260 0.000 0.976 69 Y CA -0.822 57.065 58.100 -0.356 0.000 1.044 69 Y CB 2.377 40.349 38.460 -0.814 0.000 1.230 69 Y HN 0.411 nan 8.280 nan 0.000 0.455 70 K N 1.985 122.314 120.400 -0.118 0.000 2.292 70 K HA 0.751 5.071 4.320 0.002 0.000 0.257 70 K C -1.923 174.697 176.600 0.035 0.000 0.940 70 K CA -0.634 55.494 56.287 -0.264 0.000 0.811 70 K CB 1.413 33.256 32.500 -1.095 0.000 1.120 70 K HN 0.518 nan 8.250 nan 0.000 0.428 71 V N 3.909 123.890 119.914 0.112 0.000 2.398 71 V HA 0.312 4.432 4.120 0.002 0.000 0.286 71 V C -0.686 175.447 176.094 0.066 0.000 1.026 71 V CA -0.659 61.715 62.300 0.122 0.000 0.868 71 V CB 1.435 33.345 31.823 0.146 0.000 0.982 71 V HN 0.827 nan 8.190 nan 0.000 0.443 72 E N 4.840 125.085 120.200 0.076 0.000 2.165 72 E HA 0.561 4.912 4.350 0.002 0.000 0.266 72 E C -1.188 175.455 176.600 0.071 0.000 0.889 72 E CA -0.516 55.901 56.400 0.028 0.000 0.756 72 E CB 2.528 32.155 29.700 -0.121 0.000 1.131 72 E HN 0.551 nan 8.360 nan 0.000 0.411 73 I N 2.657 123.255 120.570 0.046 0.000 2.354 73 I HA 0.158 4.329 4.170 0.002 0.000 0.292 73 I C -0.424 175.725 176.117 0.052 0.000 0.989 73 I CA -0.830 60.469 61.300 -0.001 0.000 1.188 73 I CB 1.251 39.190 38.000 -0.101 0.000 1.342 73 I HN 0.311 nan 8.210 nan 0.000 0.457 74 D N 4.138 124.572 120.400 0.058 0.000 2.343 74 D HA 0.146 4.787 4.640 0.002 0.000 0.255 74 D C 1.036 177.289 176.300 -0.079 0.000 1.187 74 D CA 0.201 54.242 54.000 0.068 0.000 0.875 74 D CB 1.181 42.034 40.800 0.088 0.000 1.136 74 D HN 0.646 nan 8.370 nan 0.000 0.469 75 T N -1.061 113.441 114.554 -0.087 0.000 2.975 75 T HA 0.044 4.395 4.350 0.002 0.000 0.257 75 T C 1.530 176.220 174.700 -0.018 0.000 1.003 75 T CA -0.355 61.691 62.100 -0.089 0.000 0.932 75 T CB 0.318 69.204 68.868 0.029 0.000 1.087 75 T HN 0.243 nan 8.240 nan 0.000 0.512 76 K N 2.052 122.412 120.400 -0.067 0.000 2.001 76 K HA -0.072 4.249 4.320 0.002 0.000 0.214 76 K C 1.917 178.525 176.600 0.012 0.000 1.050 76 K CA 1.933 58.189 56.287 -0.051 0.000 0.934 76 K CB -0.328 32.112 32.500 -0.100 0.000 0.718 76 K HN 0.243 nan 8.250 nan 0.000 0.443 77 S N -0.596 115.102 115.700 -0.003 0.000 2.556 77 S HA 0.040 4.511 4.470 0.002 0.000 0.216 77 S C 0.930 175.512 174.600 -0.030 0.000 0.970 77 S CA -0.362 57.837 58.200 -0.001 0.000 0.912 77 S CB -0.134 63.057 63.200 -0.014 0.000 0.790 77 S HN 0.374 nan 8.310 nan 0.000 0.504 78 Y N 1.048 121.220 120.300 -0.213 0.000 2.224 78 Y HA -0.079 4.472 4.550 0.001 0.000 0.289 78 Y C 1.203 176.844 175.900 -0.432 0.000 1.146 78 Y CA 1.428 59.277 58.100 -0.418 0.000 1.182 78 Y CB 0.032 38.035 38.460 -0.762 0.000 0.983 78 Y HN 0.398 nan 8.280 nan 0.000 0.524 79 W N 0.602 121.873 121.300 -0.047 0.000 3.223 79 W HA 0.182 4.843 4.660 0.002 0.000 0.389 79 W C 1.755 178.232 176.519 -0.071 0.000 1.118 79 W CA -0.344 56.937 57.345 -0.107 0.000 1.902 79 W CB -0.232 29.231 29.460 0.005 0.000 1.094 79 W HN 0.097 nan 8.180 nan 0.000 0.666 80 K N 1.626 122.065 120.400 0.065 0.000 2.089 80 K HA -0.219 4.102 4.320 0.002 0.000 0.210 80 K C 2.050 178.669 176.600 0.030 0.000 1.048 80 K CA 2.087 58.402 56.287 0.045 0.000 0.926 80 K CB -0.060 32.441 32.500 0.003 0.000 0.714 80 K HN 0.031 nan 8.250 nan 0.000 0.448 81 A N 0.558 123.371 122.820 -0.013 0.000 2.121 81 A HA -0.046 4.275 4.320 0.002 0.000 0.218 81 A C 1.708 179.307 177.584 0.025 0.000 1.154 81 A CA 0.940 52.970 52.037 -0.011 0.000 0.679 81 A CB -0.215 18.754 19.000 -0.051 0.000 0.795 81 A HN 0.326 nan 8.150 nan 0.000 0.458 82 L N -1.744 119.522 121.223 0.073 0.000 2.640 82 L HA 0.280 4.620 4.340 0.002 0.000 0.230 82 L C 1.465 178.380 176.870 0.075 0.000 1.123 82 L CA 0.475 55.364 54.840 0.082 0.000 0.900 82 L CB 0.024 42.161 42.059 0.130 0.000 1.146 82 L HN 0.516 nan 8.230 nan 0.000 0.484 83 G N 1.743 110.589 108.800 0.077 0.000 2.131 83 G HA2 -0.223 3.737 3.960 0.002 0.000 0.223 83 G HA3 -0.223 3.737 3.960 0.002 0.000 0.223 83 G C 0.168 175.116 174.900 0.079 0.000 0.990 83 G CA 0.180 45.318 45.100 0.063 0.000 0.671 83 G HN 0.357 nan 8.290 nan 0.000 0.521 84 I N -1.103 119.536 120.570 0.115 0.000 2.499 84 I HA 0.702 4.873 4.170 0.002 0.000 0.288 84 I C 0.042 176.256 176.117 0.163 0.000 1.048 84 I CA -0.736 60.643 61.300 0.131 0.000 1.062 84 I CB 1.992 40.059 38.000 0.113 0.000 1.238 84 I HN 0.218 nan 8.210 nan 0.000 0.426 85 S N 6.222 122.015 115.700 0.155 0.000 2.475 85 S HA 0.618 5.088 4.470 0.002 0.000 0.281 85 S C -2.295 172.362 174.600 0.095 0.000 1.198 85 S CA -1.154 57.122 58.200 0.127 0.000 1.063 85 S CB 1.045 64.303 63.200 0.098 0.000 0.972 85 S HN 0.585 nan 8.310 nan 0.000 0.486 86 P HA 0.172 nan 4.420 nan 0.000 0.279 86 P C 1.119 178.147 177.300 -0.453 0.000 1.282 86 P CA -0.804 62.133 63.100 -0.271 0.000 0.788 86 P CB 0.493 32.198 31.700 0.009 0.000 1.139 87 M N -2.187 116.971 119.600 -0.736 0.000 2.460 87 M HA 0.031 4.512 4.480 0.002 0.000 0.263 87 M C 0.113 176.412 176.300 -0.001 0.000 1.071 87 M CA 1.639 56.678 55.300 -0.435 0.000 1.096 87 M CB -0.662 31.762 32.600 -0.293 0.000 1.408 87 M HN 0.353 nan 8.290 nan 0.000 0.463 88 H N 0.181 119.192 119.070 -0.099 0.000 3.005 88 H HA 0.151 4.708 4.556 0.001 0.000 0.311 88 H C -0.432 174.846 175.328 -0.082 0.000 1.366 88 H CA -0.501 55.518 56.048 -0.048 0.000 1.210 88 H CB 1.021 30.796 29.762 0.020 0.000 1.894 88 H HN 0.195 nan 8.280 nan 0.000 0.520 89 E N 1.431 121.116 120.200 -0.857 0.000 2.511 89 E HA 0.015 4.366 4.350 0.002 0.000 0.196 89 E C -0.496 175.614 176.600 -0.816 0.000 1.066 89 E CA 0.537 56.509 56.400 -0.712 0.000 0.871 89 E CB 0.316 29.603 29.700 -0.689 0.000 0.863 89 E HN 0.601 nan 8.360 nan 0.000 0.520 90 H N -0.353 118.475 119.070 -0.402 0.000 2.928 90 H HA 0.652 5.209 4.556 0.001 0.000 0.371 90 H C -0.997 174.341 175.328 0.017 0.000 1.186 90 H CA -0.687 55.309 56.048 -0.086 0.000 1.134 90 H CB 1.839 31.613 29.762 0.020 0.000 1.824 90 H HN 0.169 nan 8.280 nan 0.000 0.554 91 A N 1.496 124.315 122.820 -0.002 0.000 2.305 91 A HA 0.566 4.886 4.320 0.002 0.000 0.322 91 A C -0.576 176.969 177.584 -0.066 0.000 1.187 91 A CA -0.649 51.181 52.037 -0.344 0.000 0.825 91 A CB 0.338 18.810 19.000 -0.879 0.000 1.164 91 A HN 0.743 nan 8.150 nan 0.000 0.498 92 E N 0.637 120.913 120.200 0.127 0.000 2.343 92 E HA 0.714 5.064 4.350 0.002 0.000 0.270 92 E C -1.162 175.567 176.600 0.214 0.000 0.895 92 E CA -0.958 55.526 56.400 0.140 0.000 0.767 92 E CB 1.794 31.552 29.700 0.098 0.000 1.248 92 E HN 0.892 nan 8.360 nan 0.000 0.440 93 V N 1.461 121.470 119.914 0.160 0.000 3.049 93 V HA 0.681 4.802 4.120 0.002 0.000 0.309 93 V C -1.535 174.671 176.094 0.186 0.000 1.148 93 V CA -0.808 61.607 62.300 0.191 0.000 0.990 93 V CB 2.256 34.204 31.823 0.209 0.000 1.039 93 V HN 0.689 nan 8.190 nan 0.000 0.430 94 V N 6.449 126.481 119.914 0.197 0.000 2.459 94 V HA 0.673 4.794 4.120 0.002 0.000 0.295 94 V C -0.460 175.818 176.094 0.306 0.000 1.029 94 V CA -0.372 62.050 62.300 0.204 0.000 0.874 94 V CB 1.209 33.147 31.823 0.193 0.000 0.985 94 V HN 0.856 nan 8.190 nan 0.000 0.438 95 F N 1.179 121.212 119.950 0.137 0.000 2.613 95 F HA 0.808 5.336 4.527 0.002 0.000 0.314 95 F C -0.278 175.593 175.800 0.118 0.000 1.075 95 F CA -0.769 57.300 58.000 0.115 0.000 0.945 95 F CB 1.700 40.757 39.000 0.094 0.000 1.310 95 F HN 0.273 nan 8.300 nan 0.000 0.467 96 T N 2.330 116.970 114.554 0.143 0.000 2.767 96 T HA 0.712 5.063 4.350 0.002 0.000 0.288 96 T C -0.289 174.457 174.700 0.077 0.000 0.963 96 T CA -0.305 61.811 62.100 0.026 0.000 1.019 96 T CB 1.075 69.981 68.868 0.064 0.000 0.923 96 T HN 0.906 nan 8.240 nan 0.000 0.468 97 A N 3.373 126.137 122.820 -0.093 0.000 2.337 97 A HA 0.689 5.009 4.320 0.002 0.000 0.329 97 A C 0.562 178.094 177.584 -0.087 0.000 1.146 97 A CA -0.945 50.976 52.037 -0.193 0.000 0.800 97 A CB 0.077 18.658 19.000 -0.698 0.000 1.220 97 A HN 0.987 nan 8.150 nan 0.000 0.472 98 N N 0.460 119.220 118.700 0.099 0.000 2.741 98 N HA -0.209 4.532 4.740 0.002 0.000 0.250 98 N C 0.124 175.656 175.510 0.037 0.000 1.115 98 N CA 0.928 54.017 53.050 0.066 0.000 0.724 98 N CB -0.595 37.845 38.487 -0.079 0.000 1.090 98 N HN 0.833 nan 8.380 nan 0.000 0.558 99 D N -0.982 119.452 120.400 0.056 0.000 2.363 99 D HA 0.001 4.642 4.640 0.002 0.000 0.220 99 D C 0.372 176.694 176.300 0.036 0.000 0.994 99 D CA 0.617 54.636 54.000 0.030 0.000 0.890 99 D CB 0.039 40.855 40.800 0.028 0.000 0.906 99 D HN 0.271 nan 8.370 nan 0.000 0.530 100 S N -0.319 115.412 115.700 0.052 0.000 2.741 100 S HA 0.579 5.050 4.470 0.002 0.000 0.247 100 S C 0.481 175.104 174.600 0.039 0.000 1.050 100 S CA -0.222 58.001 58.200 0.040 0.000 1.025 100 S CB 1.039 64.262 63.200 0.039 0.000 0.897 100 S HN 0.700 nan 8.310 nan 0.000 0.508 101 G N 2.237 111.062 108.800 0.041 0.000 2.539 101 G HA2 0.036 3.997 3.960 0.002 0.000 0.686 101 G HA3 0.036 3.997 3.960 0.002 0.000 0.686 101 G C -3.567 171.370 174.900 0.063 0.000 1.258 101 G CA -1.362 43.763 45.100 0.041 0.000 0.846 101 G HN 0.009 nan 8.290 nan 0.000 0.647 102 P HA 0.245 nan 4.420 nan 0.000 0.260 102 P C -0.022 177.349 177.300 0.120 0.000 1.185 102 P CA 0.338 63.501 63.100 0.105 0.000 0.763 102 P CB 0.385 32.144 31.700 0.098 0.000 0.776 103 R N 2.696 123.314 120.500 0.196 0.000 2.912 103 R HA 0.542 4.882 4.340 0.002 0.000 0.262 103 R C -0.126 176.264 176.300 0.150 0.000 1.057 103 R CA -1.175 54.971 56.100 0.076 0.000 0.981 103 R CB 1.618 31.859 30.300 -0.098 0.000 1.201 103 R HN 0.359 nan 8.270 nan 0.000 0.484 104 R N 1.011 121.475 120.500 -0.060 0.000 2.295 104 R HA 0.358 4.699 4.340 0.002 0.000 0.324 104 R C -1.143 175.022 176.300 -0.225 0.000 0.968 104 R CA -0.246 55.846 56.100 -0.014 0.000 0.837 104 R CB 0.611 30.894 30.300 -0.029 0.000 1.133 104 R HN 0.509 nan 8.270 nan 0.000 0.450 105 Y N 1.735 122.028 120.300 -0.011 0.000 2.352 105 Y HA 0.336 4.887 4.550 0.002 0.000 0.339 105 Y C 0.047 175.839 175.900 -0.180 0.000 0.992 105 Y CA -0.642 57.393 58.100 -0.108 0.000 1.100 105 Y CB 2.656 41.022 38.460 -0.157 0.000 1.192 105 Y HN 0.444 nan 8.280 nan 0.000 0.458 106 T N 5.187 119.690 114.554 -0.085 0.000 2.786 106 T HA 0.444 4.795 4.350 0.002 0.000 0.283 106 T C -0.595 174.024 174.700 -0.135 0.000 0.992 106 T CA -0.553 61.479 62.100 -0.113 0.000 0.954 106 T CB 0.412 69.222 68.868 -0.096 0.000 0.934 106 T HN 0.253 nan 8.240 nan 0.000 0.440 107 I N 3.497 123.969 120.570 -0.164 0.000 2.304 107 I HA 0.512 4.683 4.170 0.002 0.000 0.291 107 I C 0.452 176.515 176.117 -0.089 0.000 1.018 107 I CA -0.960 60.246 61.300 -0.157 0.000 1.260 107 I CB 0.396 38.283 38.000 -0.188 0.000 1.390 107 I HN 0.650 nan 8.210 nan 0.000 0.475 108 A N 5.962 128.750 122.820 -0.053 0.000 2.303 108 A HA 0.871 5.192 4.320 0.002 0.000 0.320 108 A C -0.189 177.400 177.584 0.009 0.000 1.192 108 A CA -0.491 51.529 52.037 -0.029 0.000 0.821 108 A CB 1.082 20.070 19.000 -0.020 0.000 1.188 108 A HN 0.781 nan 8.150 nan 0.000 0.492 109 A N 2.389 125.216 122.820 0.012 0.000 2.355 109 A HA 0.758 5.079 4.320 0.002 0.000 0.317 109 A C -0.642 176.979 177.584 0.061 0.000 1.094 109 A CA -0.514 51.555 52.037 0.053 0.000 0.764 109 A CB 1.102 20.112 19.000 0.016 0.000 1.230 109 A HN 1.195 nan 8.150 nan 0.000 0.448 110 M N 3.796 123.465 119.600 0.115 0.000 2.006 110 M HA 0.504 4.985 4.480 0.002 0.000 0.314 110 M C -1.993 174.417 176.300 0.184 0.000 0.926 110 M CA -0.259 55.115 55.300 0.123 0.000 0.906 110 M CB 0.052 32.715 32.600 0.105 0.000 1.422 110 M HN 0.523 nan 8.290 nan 0.000 0.397 111 L N 2.941 124.291 121.223 0.212 0.000 2.317 111 L HA 0.729 5.070 4.340 0.002 0.000 0.281 111 L C -0.167 176.911 176.870 0.346 0.000 1.024 111 L CA -0.516 54.510 54.840 0.310 0.000 0.810 111 L CB 1.877 44.163 42.059 0.378 0.000 1.240 111 L HN 0.658 nan 8.230 nan 0.000 0.427 112 S N 2.133 117.881 115.700 0.079 0.000 2.632 112 S HA 0.459 4.930 4.470 0.002 0.000 0.289 112 S C -2.061 172.110 174.600 -0.714 0.000 1.115 112 S CA -1.052 56.910 58.200 -0.396 0.000 0.889 112 S CB 2.298 65.388 63.200 -0.184 0.000 1.116 112 S HN 0.352 nan 8.310 nan 0.000 0.486 113 P HA -0.045 nan 4.420 nan 0.000 0.216 113 P C 0.030 177.068 177.300 -0.437 0.000 1.150 113 P CA 1.470 64.137 63.100 -0.723 0.000 0.837 113 P CB 0.040 31.452 31.700 -0.480 0.000 0.786 114 Y N -2.272 117.945 120.300 -0.138 0.000 2.682 114 Y HA 0.443 4.993 4.550 0.001 0.000 0.251 114 Y C 0.525 176.433 175.900 0.013 0.000 1.172 114 Y CA -0.183 57.907 58.100 -0.018 0.000 1.186 114 Y CB 0.841 39.280 38.460 -0.035 0.000 1.216 114 Y HN -0.190 nan 8.280 nan 0.000 0.540 115 S N 0.270 116.040 115.700 0.116 0.000 2.535 115 S HA 0.647 5.118 4.470 0.002 0.000 0.272 115 S C -1.684 173.049 174.600 0.221 0.000 1.149 115 S CA -0.481 57.784 58.200 0.109 0.000 0.888 115 S CB 0.792 64.028 63.200 0.059 0.000 1.110 115 S HN 0.242 nan 8.310 nan 0.000 0.463 116 Y N -0.125 120.199 120.300 0.040 0.000 2.609 116 Y HA 0.824 5.375 4.550 0.002 0.000 0.336 116 Y C -0.649 175.280 175.900 0.049 0.000 1.129 116 Y CA -1.055 57.078 58.100 0.054 0.000 1.040 116 Y CB 0.777 39.285 38.460 0.081 0.000 1.310 116 Y HN 0.445 nan 8.280 nan 0.000 0.460 117 S N 0.509 116.339 115.700 0.217 0.000 2.664 117 S HA 0.897 5.368 4.470 0.002 0.000 0.304 117 S C -0.923 173.787 174.600 0.182 0.000 1.099 117 S CA -0.748 57.523 58.200 0.118 0.000 1.003 117 S CB 1.993 65.240 63.200 0.079 0.000 1.092 117 S HN 0.753 nan 8.310 nan 0.000 0.525 118 T N 1.124 115.749 114.554 0.119 0.000 2.821 118 T HA 0.722 5.073 4.350 0.002 0.000 0.306 118 T C -1.332 173.407 174.700 0.066 0.000 1.313 118 T CA -0.629 61.542 62.100 0.118 0.000 1.012 118 T CB 1.990 70.962 68.868 0.173 0.000 1.298 118 T HN 0.591 nan 8.240 nan 0.000 0.502 119 T N 1.372 115.950 114.554 0.040 0.000 3.193 119 T HA 0.664 5.014 4.350 0.002 0.000 0.332 119 T C -1.145 173.545 174.700 -0.015 0.000 1.208 119 T CA -0.667 61.443 62.100 0.017 0.000 1.080 119 T CB 1.514 70.389 68.868 0.012 0.000 1.180 119 T HN 0.860 nan 8.240 nan 0.000 0.469 120 A N 2.693 125.504 122.820 -0.014 0.000 2.249 120 A HA 0.716 5.037 4.320 0.002 0.000 0.314 120 A C -0.200 177.358 177.584 -0.044 0.000 1.290 120 A CA -0.557 51.449 52.037 -0.052 0.000 0.893 120 A CB 0.379 19.367 19.000 -0.020 0.000 1.165 120 A HN 0.698 nan 8.150 nan 0.000 0.530 121 V N 4.116 123.985 119.914 -0.075 0.000 2.333 121 V HA 0.346 4.467 4.120 0.002 0.000 0.274 121 V C -0.240 175.760 176.094 -0.156 0.000 1.028 121 V CA -0.326 61.922 62.300 -0.086 0.000 0.851 121 V CB 1.068 32.849 31.823 -0.070 0.000 1.000 121 V HN 0.589 nan 8.190 nan 0.000 0.456 122 V N 4.773 124.575 119.914 -0.187 0.000 2.409 122 V HA 0.651 4.772 4.120 0.002 0.000 0.291 122 V C 0.209 176.164 176.094 -0.232 0.000 1.020 122 V CA -0.380 61.704 62.300 -0.361 0.000 0.848 122 V CB 1.964 33.570 31.823 -0.362 0.000 0.990 122 V HN 0.981 nan 8.190 nan 0.000 0.430 123 T N 0.690 115.104 114.554 -0.233 0.000 2.893 123 T HA 0.528 4.879 4.350 0.002 0.000 0.291 123 T C -0.672 173.966 174.700 -0.102 0.000 1.028 123 T CA -0.820 61.203 62.100 -0.129 0.000 0.995 123 T CB 2.107 70.922 68.868 -0.088 0.000 1.051 123 T HN 0.420 nan 8.240 nan 0.000 0.470 124 N N 2.874 121.539 118.700 -0.060 0.000 2.444 124 N HA 0.536 5.277 4.740 0.002 0.000 0.262 124 N C -2.354 173.146 175.510 -0.016 0.000 0.974 124 N CA -1.333 51.697 53.050 -0.032 0.000 0.933 124 N CB 0.872 39.346 38.487 -0.022 0.000 1.137 124 N HN 0.575 nan 8.380 nan 0.000 0.498 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.103 63.100 0.006 0.000 0.800 125 P CB 0.000 31.709 31.700 0.015 0.000 0.726