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 3did_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 0.000 175.015 174.990 0.042 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.758 27.740 0.030 0.000 2.134 11 P HA -0.018 nan 4.420 nan 0.000 0.218 11 P C -0.099 177.201 177.300 0.002 0.000 1.149 11 P CA 0.849 64.025 63.100 0.127 0.000 0.817 11 P CB 0.272 32.079 31.700 0.179 0.000 0.785 12 L N -1.164 119.945 121.223 -0.191 0.000 2.476 12 L HA 0.579 5.138 4.340 0.365 0.000 0.269 12 L C -1.216 175.544 176.870 -0.184 0.000 0.965 12 L CA -0.678 53.998 54.840 -0.273 0.000 0.845 12 L CB 1.741 43.454 42.059 -0.577 0.000 1.259 12 L HN -0.222 nan 8.230 nan 0.000 0.403 13 M N 5.246 124.749 119.600 -0.162 0.000 2.518 13 M HA 0.652 5.351 4.480 0.365 0.000 0.300 13 M C -1.972 174.213 176.300 -0.192 0.000 1.175 13 M CA -0.611 54.557 55.300 -0.220 0.000 0.890 13 M CB 2.283 34.716 32.600 -0.278 0.000 1.710 13 M HN 0.355 nan 8.290 nan 0.000 0.453 14 V N 4.185 123.978 119.914 -0.202 0.000 2.540 14 V HA 0.556 4.895 4.120 0.365 0.000 0.302 14 V C -0.640 175.364 176.094 -0.151 0.000 1.035 14 V CA -0.795 61.415 62.300 -0.150 0.000 0.873 14 V CB 2.054 33.806 31.823 -0.119 0.000 0.992 14 V HN 0.852 nan 8.190 nan 0.000 0.428 15 K N 3.546 123.877 120.400 -0.115 0.000 2.397 15 K HA 0.806 5.345 4.320 0.365 0.000 0.253 15 K C -1.804 174.750 176.600 -0.077 0.000 0.932 15 K CA -0.507 55.723 56.287 -0.095 0.000 0.795 15 K CB 2.220 34.674 32.500 -0.077 0.000 1.159 15 K HN 0.472 nan 8.250 nan 0.000 0.424 16 V N 5.649 125.514 119.914 -0.082 0.000 2.487 16 V HA 0.444 4.783 4.120 0.365 0.000 0.298 16 V C -0.491 175.562 176.094 -0.069 0.000 1.028 16 V CA -0.876 61.369 62.300 -0.092 0.000 0.860 16 V CB 1.339 33.072 31.823 -0.150 0.000 0.991 16 V HN 0.697 nan 8.190 nan 0.000 0.427 17 L N 3.079 124.284 121.223 -0.031 0.000 2.334 17 L HA 0.619 5.178 4.340 0.365 0.000 0.273 17 L C -0.470 176.430 176.870 0.050 0.000 1.013 17 L CA -0.631 54.215 54.840 0.010 0.000 0.816 17 L CB 2.074 44.154 42.059 0.035 0.000 1.278 17 L HN 0.563 nan 8.230 nan 0.000 0.431 18 D N 1.474 121.937 120.400 0.104 0.000 2.396 18 D HA 0.309 5.168 4.640 0.365 0.000 0.225 18 D C 0.513 176.957 176.300 0.241 0.000 1.121 18 D CA -0.299 53.849 54.000 0.246 0.000 0.853 18 D CB 1.993 42.971 40.800 0.297 0.000 1.043 18 D HN 0.593 nan 8.370 nan 0.000 0.500 19 A N 3.309 126.282 122.820 0.255 0.000 2.167 19 A HA 0.026 4.565 4.320 0.365 0.000 0.214 19 A C 1.901 179.576 177.584 0.152 0.000 1.151 19 A CA 0.456 52.592 52.037 0.165 0.000 0.735 19 A CB 0.091 19.172 19.000 0.134 0.000 0.802 19 A HN 0.487 nan 8.150 nan 0.000 0.467 20 V N -0.469 119.578 119.914 0.221 0.000 2.379 20 V HA -0.106 4.233 4.120 0.365 0.000 0.243 20 V C 2.337 178.523 176.094 0.155 0.000 1.035 20 V CA 1.861 64.260 62.300 0.164 0.000 1.035 20 V CB -0.606 31.321 31.823 0.173 0.000 0.673 20 V HN 0.515 nan 8.190 nan 0.000 0.457 21 R N 0.120 120.735 120.500 0.192 0.000 2.290 21 R HA 0.331 4.890 4.340 0.365 0.000 0.197 21 R C 1.247 177.608 176.300 0.102 0.000 0.913 21 R CA 0.602 56.783 56.100 0.134 0.000 1.040 21 R CB 0.362 30.743 30.300 0.135 0.000 0.992 21 R HN 0.532 nan 8.270 nan 0.000 0.500 22 G N 1.954 110.820 108.800 0.108 0.000 2.385 22 G HA2 -0.266 3.913 3.960 0.365 0.000 0.294 22 G HA3 -0.266 3.913 3.960 0.365 0.000 0.294 22 G C -0.250 174.693 174.900 0.072 0.000 1.070 22 G CA 0.463 45.611 45.100 0.081 0.000 1.172 22 G HN 0.418 nan 8.290 nan 0.000 0.516 23 S N -0.845 114.905 115.700 0.085 0.000 2.625 23 S HA 0.890 5.579 4.470 0.365 0.000 0.271 23 S C -2.967 171.670 174.600 0.061 0.000 1.161 23 S CA -1.155 57.086 58.200 0.069 0.000 0.820 23 S CB 3.061 66.305 63.200 0.074 0.000 1.137 23 S HN 0.301 nan 8.310 nan 0.000 0.470 24 P HA 0.350 nan 4.420 nan 0.000 0.269 24 P C -0.859 176.453 177.300 0.020 0.000 1.209 24 P CA -0.081 63.031 63.100 0.019 0.000 0.776 24 P CB 0.295 32.002 31.700 0.012 0.000 0.876 25 A N 4.192 126.987 122.820 -0.042 0.000 2.260 25 A HA 0.503 5.042 4.320 0.365 0.000 0.312 25 A C 0.140 177.666 177.584 -0.097 0.000 1.321 25 A CA -0.611 51.355 52.037 -0.119 0.000 0.928 25 A CB -0.498 18.262 19.000 -0.398 0.000 1.158 25 A HN 0.460 nan 8.150 nan 0.000 0.542 26 I N 1.979 122.546 120.570 -0.006 0.000 2.412 26 I HA 0.264 4.653 4.170 0.365 0.000 0.296 26 I C 0.622 176.736 176.117 -0.005 0.000 0.987 26 I CA -0.575 60.721 61.300 -0.006 0.000 1.180 26 I CB 1.539 39.549 38.000 0.018 0.000 1.340 26 I HN 0.856 nan 8.210 nan 0.000 0.455 27 N N 3.195 121.877 118.700 -0.029 0.000 2.740 27 N HA -0.151 4.808 4.740 0.365 0.000 0.248 27 N C -1.145 174.338 175.510 -0.046 0.000 1.062 27 N CA 0.299 53.330 53.050 -0.032 0.000 0.704 27 N CB -0.559 37.919 38.487 -0.014 0.000 0.968 27 N HN 0.307 nan 8.380 nan 0.000 0.547 28 V N 0.486 120.346 119.914 -0.091 0.000 2.439 28 V HA 0.719 5.058 4.120 0.365 0.000 0.282 28 V C 1.009 177.030 176.094 -0.122 0.000 1.039 28 V CA -0.412 61.810 62.300 -0.131 0.000 0.913 28 V CB 1.306 32.973 31.823 -0.260 0.000 0.983 28 V HN 0.421 nan 8.190 nan 0.000 0.460 29 A N 5.105 127.864 122.820 -0.103 0.000 2.425 29 A HA 0.632 5.171 4.320 0.365 0.000 0.249 29 A C -0.367 177.123 177.584 -0.157 0.000 1.084 29 A CA -0.164 51.791 52.037 -0.136 0.000 0.781 29 A CB 0.458 19.400 19.000 -0.097 0.000 1.019 29 A HN 0.728 nan 8.150 nan 0.000 0.490 30 V N 4.269 124.035 119.914 -0.246 0.000 2.638 30 V HA 0.377 4.716 4.120 0.365 0.000 0.306 30 V C -0.632 175.249 176.094 -0.356 0.000 1.052 30 V CA -0.633 61.546 62.300 -0.202 0.000 0.885 30 V CB 1.683 33.418 31.823 -0.147 0.000 0.999 30 V HN 0.961 nan 8.190 nan 0.000 0.424 31 H N 2.869 121.867 119.070 -0.120 0.000 2.489 31 H HA 0.646 5.452 4.556 0.415 0.000 0.343 31 H C -1.013 174.146 175.328 -0.282 0.000 1.086 31 H CA -0.505 55.396 56.048 -0.245 0.000 1.198 31 H CB 2.488 32.093 29.762 -0.262 0.000 1.490 31 H HN 0.411 nan 8.280 nan 0.000 0.504 32 V N 4.428 124.192 119.914 -0.250 0.000 2.513 32 V HA 0.362 4.701 4.120 0.365 0.000 0.299 32 V C -0.445 175.445 176.094 -0.340 0.000 1.035 32 V CA -0.647 61.574 62.300 -0.132 0.000 0.889 32 V CB 1.005 32.891 31.823 0.104 0.000 0.988 32 V HN 0.488 nan 8.190 nan 0.000 0.440 33 F N 2.503 122.507 119.950 0.091 0.000 2.577 33 F HA 0.726 5.453 4.527 0.333 0.000 0.318 33 F C 0.162 176.037 175.800 0.125 0.000 1.065 33 F CA -0.807 57.274 58.000 0.135 0.000 0.929 33 F CB 1.968 40.988 39.000 0.033 0.000 1.237 33 F HN 0.307 nan 8.300 nan 0.000 0.468 34 R N 1.857 122.529 120.500 0.286 0.000 2.599 34 R HA 0.349 4.908 4.340 0.365 0.000 0.295 34 R C -0.791 175.525 176.300 0.027 0.000 0.963 34 R CA -0.894 55.125 56.100 -0.134 0.000 0.883 34 R CB 1.626 31.644 30.300 -0.469 0.000 1.171 34 R HN 0.698 nan 8.270 nan 0.000 0.450 35 K N 2.171 122.461 120.400 -0.184 0.000 2.451 35 K HA 0.140 4.679 4.320 0.365 0.000 0.280 35 K C -0.521 175.914 176.600 -0.276 0.000 1.020 35 K CA 0.162 56.190 56.287 -0.432 0.000 1.008 35 K CB 0.918 33.091 32.500 -0.545 0.000 0.917 35 K HN 0.651 nan 8.250 nan 0.000 0.478 36 A N 2.804 125.472 122.820 -0.253 0.000 2.326 36 A HA 0.577 5.116 4.320 0.365 0.000 0.303 36 A C 0.836 178.323 177.584 -0.161 0.000 1.164 36 A CA 0.210 52.155 52.037 -0.154 0.000 0.929 36 A CB 0.783 19.726 19.000 -0.094 0.000 1.363 36 A HN 0.825 nan 8.150 nan 0.000 0.498 37 A N -0.297 122.458 122.820 -0.109 0.000 1.873 37 A HA -0.076 4.463 4.320 0.365 0.000 0.215 37 A C 1.237 178.759 177.584 -0.104 0.000 1.186 37 A CA 2.041 54.020 52.037 -0.098 0.000 0.616 37 A CB -1.108 17.852 19.000 -0.066 0.000 0.823 37 A HN 0.867 nan 8.150 nan 0.000 0.442 38 D N -0.977 119.366 120.400 -0.095 0.000 2.371 38 D HA 0.123 4.982 4.640 0.365 0.000 0.234 38 D C -0.395 175.829 176.300 -0.127 0.000 1.049 38 D CA 0.642 54.587 54.000 -0.091 0.000 0.907 38 D CB -0.202 40.556 40.800 -0.070 0.000 0.891 38 D HN 0.349 nan 8.370 nan 0.000 0.531 39 D N -0.677 119.614 120.400 -0.181 0.000 3.068 39 D HA -0.149 4.710 4.640 0.365 0.000 0.218 39 D C -0.336 175.772 176.300 -0.320 0.000 1.145 39 D CA 1.469 55.311 54.000 -0.264 0.000 0.896 39 D CB -1.919 38.763 40.800 -0.198 0.000 1.105 39 D HN 0.564 nan 8.370 nan 0.000 0.423 40 T N -3.300 111.100 114.554 -0.256 0.000 2.902 40 T HA 0.550 5.119 4.350 0.365 0.000 0.283 40 T C 0.167 174.732 174.700 -0.226 0.000 1.009 40 T CA -0.786 61.184 62.100 -0.215 0.000 1.051 40 T CB 1.192 70.014 68.868 -0.076 0.000 0.999 40 T HN 0.152 nan 8.240 nan 0.000 0.474 41 W N 1.658 122.914 121.300 -0.074 0.000 2.356 41 W HA 0.368 5.257 4.660 0.382 0.000 0.311 41 W C 0.807 177.383 176.519 0.096 0.000 1.328 41 W CA -0.546 56.774 57.345 -0.041 0.000 1.251 41 W CB 0.531 29.849 29.460 -0.236 0.000 1.280 41 W HN 0.791 nan 8.180 nan 0.000 0.524 42 E N 5.916 126.350 120.200 0.391 0.000 2.175 42 E HA 0.333 4.902 4.350 0.365 0.000 0.278 42 E C -2.264 174.592 176.600 0.427 0.000 0.969 42 E CA -2.558 54.039 56.400 0.330 0.000 0.796 42 E CB 1.232 31.041 29.700 0.183 0.000 1.104 42 E HN 0.022 nan 8.360 nan 0.000 0.395 43 P HA -0.037 nan 4.420 nan 0.000 0.264 43 P C -0.982 176.402 177.300 0.140 0.000 1.183 43 P CA 0.411 63.585 63.100 0.124 0.000 0.763 43 P CB 0.248 31.996 31.700 0.080 0.000 0.807 44 F N 2.586 122.478 119.950 -0.097 0.000 2.784 44 F HA 0.582 5.324 4.527 0.359 0.000 0.316 44 F C 0.073 175.844 175.800 -0.048 0.000 1.026 44 F CA 0.510 58.503 58.000 -0.011 0.000 1.188 44 F CB 0.637 39.692 39.000 0.091 0.000 0.999 44 F HN 0.428 nan 8.300 nan 0.000 0.605 45 A N -0.283 122.470 122.820 -0.113 0.000 2.549 45 A HA 0.633 5.172 4.320 0.365 0.000 0.291 45 A C -1.036 176.452 177.584 -0.160 0.000 1.034 45 A CA 0.053 51.983 52.037 -0.179 0.000 0.655 45 A CB 0.328 19.215 19.000 -0.189 0.000 1.299 45 A HN 0.608 nan 8.150 nan 0.000 0.427 46 S N -0.921 114.678 115.700 -0.169 0.000 2.636 46 S HA 1.000 5.689 4.470 0.365 0.000 0.268 46 S C -0.142 174.344 174.600 -0.191 0.000 1.159 46 S CA 0.295 58.361 58.200 -0.224 0.000 0.815 46 S CB 0.936 63.967 63.200 -0.282 0.000 1.130 46 S HN 2.840 nan 8.310 nan 0.000 0.471 47 G N 0.091 108.756 108.800 -0.224 0.000 2.321 47 G HA2 0.502 4.681 3.960 0.365 0.000 0.296 47 G HA3 0.502 4.681 3.960 0.365 0.000 0.296 47 G C -2.429 172.376 174.900 -0.158 0.000 1.287 47 G CA -0.921 44.084 45.100 -0.159 0.000 0.846 47 G HN 0.724 nan 8.290 nan 0.000 0.508 48 K N 0.401 120.734 120.400 -0.112 0.000 2.375 48 K HA 0.616 5.155 4.320 0.365 0.000 0.249 48 K C 0.134 176.686 176.600 -0.079 0.000 0.942 48 K CA -0.643 55.584 56.287 -0.099 0.000 0.806 48 K CB 2.131 34.584 32.500 -0.079 0.000 1.227 48 K HN 0.850 nan 8.250 nan 0.000 0.430 49 T N -0.937 113.566 114.554 -0.085 0.000 2.903 49 T HA 0.042 4.611 4.350 0.365 0.000 0.314 49 T C 0.824 175.501 174.700 -0.038 0.000 1.078 49 T CA -0.616 61.443 62.100 -0.068 0.000 1.114 49 T CB 0.771 69.584 68.868 -0.090 0.000 0.987 49 T HN 0.598 nan 8.240 nan 0.000 0.548 50 S N 1.177 116.868 115.700 -0.014 0.000 2.652 50 S HA 0.211 4.900 4.470 0.365 0.000 0.267 50 S C 1.081 175.680 174.600 -0.002 0.000 1.201 50 S CA -0.694 57.507 58.200 0.001 0.000 0.996 50 S CB 0.322 63.541 63.200 0.030 0.000 1.054 50 S HN 0.796 nan 8.310 nan 0.000 0.561 51 E N 0.384 120.585 120.200 0.001 0.000 2.333 51 E HA -0.104 4.465 4.350 0.365 0.000 0.198 51 E C 1.656 178.260 176.600 0.007 0.000 1.007 51 E CA 1.219 57.620 56.400 0.002 0.000 0.845 51 E CB -0.180 29.521 29.700 0.001 0.000 0.766 51 E HN 0.761 nan 8.360 nan 0.000 0.507 52 S N -1.174 114.534 115.700 0.013 0.000 2.575 52 S HA 0.200 4.889 4.470 0.365 0.000 0.215 52 S C 1.442 176.047 174.600 0.008 0.000 0.966 52 S CA 0.235 58.445 58.200 0.017 0.000 0.911 52 S CB 0.634 63.853 63.200 0.032 0.000 0.780 52 S HN 0.302 nan 8.310 nan 0.000 0.514 53 G N 0.637 109.433 108.800 -0.007 0.000 2.143 53 G HA2 -0.236 3.943 3.960 0.365 0.000 0.248 53 G HA3 -0.236 3.943 3.960 0.365 0.000 0.248 53 G C -0.326 174.545 174.900 -0.047 0.000 0.991 53 G CA 0.290 45.369 45.100 -0.035 0.000 0.689 53 G HN 0.636 nan 8.290 nan 0.000 0.522 54 E N -1.014 119.174 120.200 -0.021 0.000 2.207 54 E HA 0.699 5.268 4.350 0.365 0.000 0.270 54 E C -0.784 175.779 176.600 -0.062 0.000 0.927 54 E CA -1.099 55.263 56.400 -0.062 0.000 0.799 54 E CB 2.218 31.917 29.700 -0.001 0.000 1.172 54 E HN 0.185 nan 8.360 nan 0.000 0.404 55 L N 2.989 124.106 121.223 -0.176 0.000 2.372 55 L HA 0.309 4.868 4.340 0.365 0.000 0.273 55 L C -1.314 175.430 176.870 -0.209 0.000 0.989 55 L CA -0.307 54.457 54.840 -0.126 0.000 0.841 55 L CB 0.665 42.652 42.059 -0.120 0.000 1.225 55 L HN 0.575 nan 8.230 nan 0.000 0.414 56 H N 3.143 122.176 119.070 -0.060 0.000 2.595 56 H HA 0.573 5.349 4.556 0.366 0.000 0.346 56 H C 0.723 176.015 175.328 -0.061 0.000 1.181 56 H CA 0.074 56.089 56.048 -0.056 0.000 1.242 56 H CB 2.003 31.738 29.762 -0.044 0.000 1.652 56 H HN 0.793 nan 8.280 nan 0.000 0.548 57 G N 1.018 109.855 108.800 0.061 0.000 2.136 57 G HA2 -0.261 3.918 3.960 0.365 0.000 0.242 57 G HA3 -0.261 3.918 3.960 0.365 0.000 0.242 57 G C 1.114 175.988 174.900 -0.043 0.000 0.989 57 G CA 0.516 45.620 45.100 0.007 0.000 0.682 57 G HN 0.536 nan 8.290 nan 0.000 0.522 58 L N -0.825 120.357 121.223 -0.068 0.000 2.046 58 L HA 0.158 4.717 4.340 0.365 0.000 0.208 58 L C 1.755 178.553 176.870 -0.120 0.000 1.077 58 L CA 2.116 56.897 54.840 -0.097 0.000 0.747 58 L CB -0.175 41.825 42.059 -0.098 0.000 0.896 58 L HN 0.472 nan 8.230 nan 0.000 0.432 59 T N -2.338 112.158 114.554 -0.095 0.000 2.754 59 T HA 0.422 4.991 4.350 0.365 0.000 0.296 59 T C -0.827 173.868 174.700 -0.009 0.000 1.205 59 T CA -0.300 61.754 62.100 -0.077 0.000 1.009 59 T CB 1.645 70.518 68.868 0.008 0.000 1.368 59 T HN 0.166 nan 8.240 nan 0.000 0.509 60 T N -0.245 114.337 114.554 0.048 0.000 2.940 60 T HA 0.518 5.087 4.350 0.365 0.000 0.288 60 T C 1.000 175.803 174.700 0.171 0.000 1.033 60 T CA -0.697 61.453 62.100 0.084 0.000 1.033 60 T CB 1.639 70.543 68.868 0.060 0.000 1.079 60 T HN 0.562 nan 8.240 nan 0.000 0.496 61 E N 0.634 120.927 120.200 0.156 0.000 2.171 61 E HA -0.201 4.368 4.350 0.365 0.000 0.197 61 E C 1.432 178.140 176.600 0.181 0.000 0.997 61 E CA 1.694 58.207 56.400 0.188 0.000 0.810 61 E CB 0.076 29.854 29.700 0.129 0.000 0.738 61 E HN 0.780 nan 8.360 nan 0.000 0.467 62 E N -0.238 120.048 120.200 0.142 0.000 2.318 62 E HA -0.029 4.540 4.350 0.365 0.000 0.193 62 E C 1.566 178.257 176.600 0.151 0.000 0.998 62 E CA 0.427 56.899 56.400 0.120 0.000 0.859 62 E CB 0.063 29.812 29.700 0.081 0.000 0.812 62 E HN 0.228 nan 8.360 nan 0.000 0.492 63 E N -0.366 119.953 120.200 0.199 0.000 2.400 63 E HA 0.037 4.606 4.350 0.365 0.000 0.195 63 E C -0.230 176.663 176.600 0.489 0.000 1.012 63 E CA -0.081 56.478 56.400 0.265 0.000 0.875 63 E CB 0.209 30.012 29.700 0.171 0.000 0.859 63 E HN 0.097 nan 8.360 nan 0.000 0.498 64 F N 2.536 122.645 119.950 0.264 0.000 2.573 64 F HA 0.157 4.903 4.527 0.365 0.000 0.349 64 F C 0.158 176.051 175.800 0.156 0.000 1.213 64 F CA -1.565 56.581 58.000 0.243 0.000 1.300 64 F CB -0.456 38.627 39.000 0.140 0.000 1.661 64 F HN -0.302 nan 8.300 nan 0.000 0.616 65 V N 0.714 120.731 119.914 0.172 0.000 3.264 65 V HA 0.346 4.685 4.120 0.365 0.000 0.304 65 V C 0.463 176.519 176.094 -0.064 0.000 1.086 65 V CA -0.950 61.369 62.300 0.031 0.000 1.090 65 V CB 0.619 32.490 31.823 0.080 0.000 1.112 65 V HN 0.447 nan 8.190 nan 0.000 0.472 66 E N 1.027 121.186 120.200 -0.068 0.000 2.384 66 E HA 0.508 5.077 4.350 0.365 0.000 0.266 66 E C 0.318 176.881 176.600 -0.062 0.000 1.012 66 E CA 0.875 57.231 56.400 -0.073 0.000 0.901 66 E CB 0.815 30.485 29.700 -0.049 0.000 0.967 66 E HN 1.183 nan 8.360 nan 0.000 0.435 67 G N 2.008 110.771 108.800 -0.061 0.000 2.333 67 G HA2 0.199 4.378 3.960 0.365 0.000 0.288 67 G HA3 0.199 4.378 3.960 0.365 0.000 0.288 67 G C -1.411 173.373 174.900 -0.194 0.000 1.286 67 G CA -1.005 43.990 45.100 -0.175 0.000 0.865 67 G HN 0.393 nan 8.290 nan 0.000 0.506 68 I N 0.581 120.961 120.570 -0.317 0.000 2.404 68 I HA 0.522 4.911 4.170 0.365 0.000 0.293 68 I C -1.048 174.881 176.117 -0.314 0.000 0.992 68 I CA -0.670 60.507 61.300 -0.205 0.000 1.149 68 I CB 1.688 39.623 38.000 -0.110 0.000 1.315 68 I HN 0.438 nan 8.210 nan 0.000 0.446 69 Y N 4.617 124.709 120.300 -0.347 0.000 2.446 69 Y HA 0.471 5.238 4.550 0.361 0.000 0.345 69 Y C -0.138 175.573 175.900 -0.315 0.000 0.984 69 Y CA -0.799 57.057 58.100 -0.408 0.000 1.058 69 Y CB 2.196 40.083 38.460 -0.955 0.000 1.220 69 Y HN 0.392 nan 8.280 nan 0.000 0.455 70 K N 2.014 122.326 120.400 -0.146 0.000 2.345 70 K HA 0.737 5.276 4.320 0.365 0.000 0.255 70 K C -1.988 174.614 176.600 0.002 0.000 0.934 70 K CA -0.642 55.491 56.287 -0.258 0.000 0.801 70 K CB 1.497 33.424 32.500 -0.954 0.000 1.137 70 K HN 0.522 nan 8.250 nan 0.000 0.424 71 V N 4.074 124.036 119.914 0.081 0.000 2.370 71 V HA 0.284 4.623 4.120 0.365 0.000 0.283 71 V C -0.661 175.461 176.094 0.047 0.000 1.023 71 V CA -0.629 61.729 62.300 0.097 0.000 0.857 71 V CB 1.416 33.319 31.823 0.133 0.000 0.985 71 V HN 0.816 nan 8.190 nan 0.000 0.443 72 E N 5.207 125.439 120.200 0.054 0.000 2.129 72 E HA 0.524 5.093 4.350 0.365 0.000 0.268 72 E C -1.105 175.510 176.600 0.025 0.000 0.900 72 E CA -0.465 55.939 56.400 0.007 0.000 0.755 72 E CB 2.272 31.930 29.700 -0.070 0.000 1.117 72 E HN 0.557 nan 8.360 nan 0.000 0.410 73 I N 2.667 123.241 120.570 0.007 0.000 2.336 73 I HA 0.152 4.541 4.170 0.365 0.000 0.292 73 I C -0.304 175.837 176.117 0.039 0.000 0.991 73 I CA -0.856 60.431 61.300 -0.021 0.000 1.227 73 I CB 1.144 39.083 38.000 -0.102 0.000 1.366 73 I HN 0.269 nan 8.210 nan 0.000 0.466 74 D N 4.277 124.706 120.400 0.049 0.000 2.339 74 D HA 0.141 5.000 4.640 0.365 0.000 0.256 74 D C 1.050 177.326 176.300 -0.040 0.000 1.214 74 D CA 0.226 54.276 54.000 0.084 0.000 0.877 74 D CB 1.095 41.948 40.800 0.090 0.000 1.111 74 D HN 0.672 nan 8.370 nan 0.000 0.478 75 T N -1.240 113.291 114.554 -0.038 0.000 3.043 75 T HA 0.063 4.632 4.350 0.365 0.000 0.272 75 T C 1.456 176.158 174.700 0.004 0.000 0.990 75 T CA -0.453 61.617 62.100 -0.050 0.000 0.897 75 T CB 0.327 69.244 68.868 0.082 0.000 1.111 75 T HN 0.221 nan 8.240 nan 0.000 0.529 76 K N 2.537 122.918 120.400 -0.031 0.000 2.015 76 K HA -0.173 4.366 4.320 0.365 0.000 0.216 76 K C 1.965 178.595 176.600 0.049 0.000 1.052 76 K CA 2.232 58.511 56.287 -0.014 0.000 0.937 76 K CB -0.276 32.185 32.500 -0.066 0.000 0.719 76 K HN 0.498 nan 8.250 nan 0.000 0.446 77 S N -1.223 114.484 115.700 0.011 0.000 2.578 77 S HA 0.018 4.707 4.470 0.365 0.000 0.231 77 S C 1.283 175.848 174.600 -0.058 0.000 0.994 77 S CA -0.608 57.597 58.200 0.010 0.000 0.956 77 S CB -0.117 63.082 63.200 -0.003 0.000 0.870 77 S HN 0.423 nan 8.310 nan 0.000 0.494 78 Y N 1.661 121.786 120.300 -0.292 0.000 2.298 78 Y HA -0.081 4.686 4.550 0.361 0.000 0.287 78 Y C 0.989 176.591 175.900 -0.498 0.000 1.164 78 Y CA 1.369 59.147 58.100 -0.536 0.000 1.229 78 Y CB -0.282 37.645 38.460 -0.888 0.000 0.977 78 Y HN 0.495 nan 8.280 nan 0.000 0.538 79 W N -0.595 120.682 121.300 -0.038 0.000 3.220 79 W HA 0.204 5.078 4.660 0.357 0.000 0.328 79 W C 2.163 178.652 176.519 -0.049 0.000 1.205 79 W CA -0.414 56.905 57.345 -0.043 0.000 1.773 79 W CB 0.121 29.605 29.460 0.040 0.000 1.086 79 W HN -0.219 nan 8.180 nan 0.000 0.622 80 K N 1.274 121.732 120.400 0.097 0.000 2.097 80 K HA -0.123 4.416 4.320 0.365 0.000 0.205 80 K C 2.122 178.749 176.600 0.044 0.000 1.050 80 K CA 1.487 57.814 56.287 0.068 0.000 0.938 80 K CB -0.107 32.405 32.500 0.020 0.000 0.718 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 0.598 123.421 122.820 0.004 0.000 2.168 81 A HA -0.059 4.480 4.320 0.365 0.000 0.215 81 A C 1.759 179.359 177.584 0.027 0.000 1.152 81 A CA 0.751 52.785 52.037 -0.005 0.000 0.716 81 A CB -0.165 18.807 19.000 -0.046 0.000 0.794 81 A HN 0.319 nan 8.150 nan 0.000 0.465 82 L N -1.688 119.577 121.223 0.070 0.000 2.529 82 L HA 0.295 4.854 4.340 0.365 0.000 0.223 82 L C 1.586 178.499 176.870 0.072 0.000 1.113 82 L CA 1.369 56.262 54.840 0.089 0.000 0.861 82 L CB 0.085 42.243 42.059 0.164 0.000 1.012 82 L HN 0.570 nan 8.230 nan 0.000 0.461 83 G N -0.102 108.742 108.800 0.072 0.000 2.143 83 G HA2 -0.238 3.941 3.960 0.365 0.000 0.249 83 G HA3 -0.238 3.941 3.960 0.365 0.000 0.249 83 G C 0.289 175.231 174.900 0.071 0.000 0.981 83 G CA 0.319 45.455 45.100 0.060 0.000 0.665 83 G HN 0.267 nan 8.290 nan 0.000 0.528 84 I N 0.721 121.352 120.570 0.101 0.000 2.465 84 I HA 0.466 4.855 4.170 0.365 0.000 0.291 84 I C 0.242 176.443 176.117 0.139 0.000 1.014 84 I CA -0.800 60.564 61.300 0.107 0.000 1.093 84 I CB 2.014 40.056 38.000 0.072 0.000 1.267 84 I HN 0.102 nan 8.210 nan 0.000 0.431 85 S N 7.405 123.185 115.700 0.133 0.000 2.499 85 S HA 0.448 5.137 4.470 0.365 0.000 0.275 85 S C -2.069 172.568 174.600 0.062 0.000 1.257 85 S CA -1.041 57.229 58.200 0.118 0.000 1.050 85 S CB 0.621 63.887 63.200 0.110 0.000 0.937 85 S HN 0.423 nan 8.310 nan 0.000 0.490 86 P HA 0.216 nan 4.420 nan 0.000 0.282 86 P C 1.054 178.061 177.300 -0.488 0.000 1.287 86 P CA -0.601 62.303 63.100 -0.326 0.000 0.792 86 P CB 0.429 32.109 31.700 -0.034 0.000 1.163 87 M N -2.022 117.133 119.600 -0.742 0.000 2.374 87 M HA 0.031 4.730 4.480 0.365 0.000 0.264 87 M C 0.170 176.462 176.300 -0.013 0.000 1.067 87 M CA 1.622 56.668 55.300 -0.422 0.000 1.103 87 M CB -0.629 31.789 32.600 -0.303 0.000 1.402 87 M HN 0.356 nan 8.290 nan 0.000 0.444 88 H N 0.102 119.109 119.070 -0.104 0.000 3.037 88 H HA 0.181 4.982 4.556 0.409 0.000 0.336 88 H C -0.257 175.027 175.328 -0.074 0.000 1.323 88 H CA -0.406 55.610 56.048 -0.053 0.000 1.159 88 H CB 1.039 30.803 29.762 0.003 0.000 1.882 88 H HN 0.246 nan 8.280 nan 0.000 0.535 89 E N 0.682 120.419 120.200 -0.773 0.000 2.338 89 E HA -0.043 4.526 4.350 0.365 0.000 0.197 89 E C -0.499 175.662 176.600 -0.732 0.000 1.007 89 E CA 0.923 56.893 56.400 -0.716 0.000 0.849 89 E CB 0.193 29.448 29.700 -0.742 0.000 0.774 89 E HN 0.588 nan 8.360 nan 0.000 0.506 90 H N -0.553 118.251 119.070 -0.444 0.000 2.821 90 H HA 0.640 5.152 4.556 -0.073 0.000 0.373 90 H C -1.207 174.133 175.328 0.020 0.000 1.165 90 H CA -0.883 55.090 56.048 -0.124 0.000 1.154 90 H CB 1.896 31.634 29.762 -0.040 0.000 1.765 90 H HN 0.164 nan 8.280 nan 0.000 0.549 91 A N 1.772 124.621 122.820 0.048 0.000 2.276 91 A HA 0.538 5.077 4.320 0.365 0.000 0.316 91 A C -0.509 177.034 177.584 -0.068 0.000 1.229 91 A CA -0.493 51.422 52.037 -0.202 0.000 0.851 91 A CB 0.426 19.074 19.000 -0.587 0.000 1.165 91 A HN 0.768 nan 8.150 nan 0.000 0.513 92 E N 0.035 120.269 120.200 0.055 0.000 2.288 92 E HA 0.582 5.151 4.350 0.365 0.000 0.268 92 E C -1.090 175.594 176.600 0.141 0.000 0.885 92 E CA -0.601 55.849 56.400 0.084 0.000 0.767 92 E CB 2.692 32.451 29.700 0.097 0.000 1.220 92 E HN 0.868 nan 8.360 nan 0.000 0.427 93 V N 0.175 120.161 119.914 0.119 0.000 2.711 93 V HA 0.615 4.954 4.120 0.365 0.000 0.304 93 V C -1.347 174.865 176.094 0.197 0.000 1.097 93 V CA -0.693 61.712 62.300 0.174 0.000 0.906 93 V CB 1.568 33.503 31.823 0.187 0.000 1.015 93 V HN 0.433 nan 8.190 nan 0.000 0.427 94 V N 7.210 127.240 119.914 0.194 0.000 2.481 94 V HA 0.744 5.083 4.120 0.365 0.000 0.286 94 V C -0.067 176.223 176.094 0.327 0.000 1.042 94 V CA -0.186 62.236 62.300 0.204 0.000 0.928 94 V CB 1.130 33.054 31.823 0.168 0.000 0.986 94 V HN 1.114 nan 8.190 nan 0.000 0.462 95 F N 1.172 121.213 119.950 0.151 0.000 2.613 95 F HA 0.795 5.538 4.527 0.361 0.000 0.310 95 F C -0.353 175.546 175.800 0.164 0.000 1.085 95 F CA -0.748 57.341 58.000 0.150 0.000 0.945 95 F CB 1.674 40.760 39.000 0.144 0.000 1.298 95 F HN 0.284 nan 8.300 nan 0.000 0.455 96 T N 2.579 117.296 114.554 0.271 0.000 2.767 96 T HA 0.734 5.303 4.350 0.365 0.000 0.284 96 T C -0.135 174.706 174.700 0.236 0.000 0.973 96 T CA -0.315 61.874 62.100 0.148 0.000 0.996 96 T CB 1.112 70.054 68.868 0.123 0.000 0.927 96 T HN 0.927 nan 8.240 nan 0.000 0.456 97 A N 3.129 126.011 122.820 0.104 0.000 2.294 97 A HA 0.675 5.214 4.320 0.365 0.000 0.330 97 A C 0.656 178.269 177.584 0.048 0.000 1.133 97 A CA -0.909 51.153 52.037 0.043 0.000 0.836 97 A CB -0.045 18.758 19.000 -0.328 0.000 1.190 97 A HN 0.969 nan 8.150 nan 0.000 0.492 98 N N 0.442 119.229 118.700 0.144 0.000 2.693 98 N HA -0.184 4.775 4.740 0.365 0.000 0.249 98 N C -0.054 175.492 175.510 0.059 0.000 1.119 98 N CA 0.909 54.013 53.050 0.090 0.000 0.717 98 N CB -0.686 37.746 38.487 -0.092 0.000 1.071 98 N HN 0.710 nan 8.380 nan 0.000 0.555 99 D N -0.229 120.218 120.400 0.078 0.000 2.315 99 D HA -0.078 4.781 4.640 0.365 0.000 0.211 99 D C -0.119 176.198 176.300 0.028 0.000 0.977 99 D CA 1.419 55.446 54.000 0.044 0.000 0.894 99 D CB 0.024 40.853 40.800 0.050 0.000 0.910 99 D HN 0.424 nan 8.370 nan 0.000 0.490 100 S N -0.726 114.992 115.700 0.030 0.000 2.653 100 S HA 0.541 5.230 4.470 0.365 0.000 0.268 100 S C 0.124 174.736 174.600 0.021 0.000 1.153 100 S CA -0.538 57.674 58.200 0.021 0.000 1.036 100 S CB 1.941 65.152 63.200 0.017 0.000 1.103 100 S HN 0.410 nan 8.310 nan 0.000 0.466 101 G N 3.806 112.618 108.800 0.019 0.000 2.855 101 G HA2 -0.095 4.084 3.960 0.365 0.000 0.352 101 G HA3 -0.095 4.084 3.960 0.365 0.000 0.352 101 G C -3.323 171.596 174.900 0.031 0.000 1.415 101 G CA -1.092 44.021 45.100 0.022 0.000 0.871 101 G HN 0.570 nan 8.290 nan 0.000 0.543 102 P HA 0.534 nan 4.420 nan 0.000 0.275 102 P C -0.302 177.037 177.300 0.066 0.000 1.228 102 P CA -0.185 62.951 63.100 0.061 0.000 0.786 102 P CB 0.786 32.525 31.700 0.065 0.000 0.927 103 R N 2.021 122.591 120.500 0.116 0.000 2.651 103 R HA 0.407 4.966 4.340 0.365 0.000 0.278 103 R C -0.170 176.244 176.300 0.190 0.000 1.010 103 R CA -0.721 55.421 56.100 0.071 0.000 0.896 103 R CB 2.367 32.664 30.300 -0.005 0.000 1.211 103 R HN 0.554 nan 8.270 nan 0.000 0.456 104 R N 2.031 122.571 120.500 0.067 0.000 2.474 104 R HA 0.498 5.057 4.340 0.365 0.000 0.295 104 R C -0.601 175.704 176.300 0.009 0.000 0.980 104 R CA -0.615 55.587 56.100 0.169 0.000 0.934 104 R CB 1.157 31.509 30.300 0.085 0.000 1.101 104 R HN 0.498 nan 8.270 nan 0.000 0.469 105 Y N -0.040 120.278 120.300 0.029 0.000 2.409 105 Y HA 0.318 5.088 4.550 0.367 0.000 0.343 105 Y C 0.075 175.886 175.900 -0.150 0.000 0.973 105 Y CA -0.840 57.206 58.100 -0.089 0.000 1.064 105 Y CB 2.798 41.158 38.460 -0.167 0.000 1.207 105 Y HN 0.432 nan 8.280 nan 0.000 0.452 106 T N 4.984 119.509 114.554 -0.048 0.000 2.809 106 T HA 0.433 5.002 4.350 0.365 0.000 0.284 106 T C -0.685 173.947 174.700 -0.112 0.000 0.992 106 T CA -0.533 61.515 62.100 -0.087 0.000 0.957 106 T CB 0.486 69.309 68.868 -0.076 0.000 0.942 106 T HN 0.245 nan 8.240 nan 0.000 0.439 107 I N 3.470 123.959 120.570 -0.135 0.000 2.307 107 I HA 0.525 4.914 4.170 0.365 0.000 0.289 107 I C 0.464 176.534 176.117 -0.078 0.000 1.021 107 I CA -1.055 60.170 61.300 -0.125 0.000 1.224 107 I CB 0.437 38.354 38.000 -0.137 0.000 1.376 107 I HN 0.675 nan 8.210 nan 0.000 0.470 108 A N 5.902 128.693 122.820 -0.049 0.000 2.304 108 A HA 0.880 5.419 4.320 0.365 0.000 0.323 108 A C -0.220 177.364 177.584 -0.000 0.000 1.195 108 A CA -0.507 51.512 52.037 -0.030 0.000 0.826 108 A CB 1.071 20.058 19.000 -0.022 0.000 1.184 108 A HN 0.782 nan 8.150 nan 0.000 0.496 109 A N 3.132 125.949 122.820 -0.004 0.000 2.335 109 A HA 0.686 5.225 4.320 0.365 0.000 0.304 109 A C -0.529 177.076 177.584 0.034 0.000 1.118 109 A CA -0.350 51.701 52.037 0.023 0.000 0.757 109 A CB 0.545 19.530 19.000 -0.024 0.000 1.188 109 A HN 0.806 nan 8.150 nan 0.000 0.460 110 M N 3.666 123.316 119.600 0.084 0.000 2.055 110 M HA 0.375 5.074 4.480 0.365 0.000 0.347 110 M C -1.005 175.386 176.300 0.152 0.000 1.123 110 M CA 0.166 55.524 55.300 0.097 0.000 1.035 110 M CB 0.752 33.406 32.600 0.091 0.000 1.484 110 M HN 0.524 nan 8.290 nan 0.000 0.428 111 L N 2.280 123.603 121.223 0.165 0.000 2.307 111 L HA 0.635 5.194 4.340 0.365 0.000 0.284 111 L C -0.213 176.852 176.870 0.325 0.000 1.023 111 L CA -0.409 54.578 54.840 0.244 0.000 0.810 111 L CB 1.839 44.025 42.059 0.212 0.000 1.231 111 L HN 0.652 nan 8.230 nan 0.000 0.423 112 S N 2.289 118.110 115.700 0.201 0.000 2.671 112 S HA 0.470 5.159 4.470 0.365 0.000 0.299 112 S C -2.011 172.414 174.600 -0.291 0.000 1.116 112 S CA -1.059 57.083 58.200 -0.096 0.000 0.912 112 S CB 2.218 65.376 63.200 -0.071 0.000 1.130 112 S HN 0.366 nan 8.310 nan 0.000 0.501 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.074 177.125 177.300 -0.415 0.000 1.150 113 P CA 1.562 64.248 63.100 -0.690 0.000 0.843 113 P CB 0.018 31.324 31.700 -0.656 0.000 0.787 114 Y N -2.199 118.034 120.300 -0.112 0.000 2.660 114 Y HA 0.461 5.236 4.550 0.376 0.000 0.254 114 Y C 0.599 176.502 175.900 0.006 0.000 1.176 114 Y CA -0.168 57.917 58.100 -0.025 0.000 1.195 114 Y CB 0.798 39.228 38.460 -0.048 0.000 1.190 114 Y HN -0.176 nan 8.280 nan 0.000 0.535 115 S N 0.121 115.892 115.700 0.119 0.000 2.537 115 S HA 0.633 5.322 4.470 0.365 0.000 0.271 115 S C -1.740 172.988 174.600 0.213 0.000 1.148 115 S CA -0.532 57.721 58.200 0.089 0.000 0.868 115 S CB 0.830 64.065 63.200 0.058 0.000 1.115 115 S HN 0.230 nan 8.310 nan 0.000 0.461 116 Y N -0.353 119.975 120.300 0.048 0.000 2.638 116 Y HA 0.816 5.588 4.550 0.369 0.000 0.335 116 Y C -0.985 174.942 175.900 0.046 0.000 1.155 116 Y CA -1.023 57.109 58.100 0.054 0.000 1.046 116 Y CB 1.030 39.532 38.460 0.070 0.000 1.303 116 Y HN 0.372 nan 8.280 nan 0.000 0.460 117 S N 1.413 117.260 115.700 0.245 0.000 2.552 117 S HA 0.597 5.286 4.470 0.365 0.000 0.314 117 S C -0.792 173.915 174.600 0.179 0.000 1.099 117 S CA -0.681 57.600 58.200 0.136 0.000 1.070 117 S CB 1.554 64.802 63.200 0.081 0.000 0.998 117 S HN 0.811 nan 8.310 nan 0.000 0.474 118 T N 2.066 116.717 114.554 0.162 0.000 2.924 118 T HA 0.753 5.322 4.350 0.365 0.000 0.291 118 T C -0.968 173.776 174.700 0.074 0.000 1.045 118 T CA -0.243 61.935 62.100 0.130 0.000 1.015 118 T CB 1.384 70.352 68.868 0.167 0.000 1.103 118 T HN 0.511 nan 8.240 nan 0.000 0.496 119 T N 2.283 116.863 114.554 0.043 0.000 2.952 119 T HA 0.675 5.244 4.350 0.365 0.000 0.305 119 T C -1.028 173.665 174.700 -0.012 0.000 1.064 119 T CA -0.569 61.542 62.100 0.018 0.000 1.008 119 T CB 1.432 70.306 68.868 0.010 0.000 1.078 119 T HN 0.809 nan 8.240 nan 0.000 0.459 120 A N 2.778 125.586 122.820 -0.020 0.000 2.252 120 A HA 0.699 5.238 4.320 0.365 0.000 0.309 120 A C -0.219 177.321 177.584 -0.073 0.000 1.285 120 A CA -0.507 51.491 52.037 -0.064 0.000 0.900 120 A CB 0.303 19.275 19.000 -0.047 0.000 1.157 120 A HN 0.679 nan 8.150 nan 0.000 0.536 121 V N 4.067 123.923 119.914 -0.097 0.000 2.350 121 V HA 0.349 4.688 4.120 0.365 0.000 0.276 121 V C -0.253 175.730 176.094 -0.184 0.000 1.028 121 V CA -0.342 61.895 62.300 -0.106 0.000 0.860 121 V CB 1.278 33.054 31.823 -0.079 0.000 0.990 121 V HN 0.595 nan 8.190 nan 0.000 0.453 122 V N 4.786 124.566 119.914 -0.224 0.000 2.378 122 V HA 0.590 4.929 4.120 0.365 0.000 0.288 122 V C 0.223 176.171 176.094 -0.244 0.000 1.016 122 V CA -0.389 61.675 62.300 -0.393 0.000 0.840 122 V CB 1.917 33.447 31.823 -0.489 0.000 0.994 122 V HN 0.993 nan 8.190 nan 0.000 0.431 123 T N 0.989 115.412 114.554 -0.218 0.000 2.863 123 T HA 0.464 5.033 4.350 0.365 0.000 0.285 123 T C -0.469 174.178 174.700 -0.088 0.000 1.009 123 T CA -0.749 61.280 62.100 -0.118 0.000 0.989 123 T CB 1.429 70.252 68.868 -0.076 0.000 1.004 123 T HN 0.534 nan 8.240 nan 0.000 0.455 124 N N 3.910 122.576 118.700 -0.056 0.000 2.469 124 N HA 0.347 5.306 4.740 0.365 0.000 0.239 124 N C -1.468 174.035 175.510 -0.011 0.000 1.053 124 N CA -1.420 51.613 53.050 -0.029 0.000 0.937 124 N CB 0.398 38.871 38.487 -0.024 0.000 1.163 124 N HN 0.566 nan 8.380 nan 0.000 0.509 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.107 63.100 0.012 0.000 0.800 125 P CB 0.000 31.717 31.700 0.028 0.000 0.726