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 2hqt_1_E DATA FIRST_RESID 4 DATA SEQUENCE SDLVTKFESL IXXXYPVSFT KEQSAQAAQW ESVLKSGQIQ PHLDQLNLVL DATA SEQUENCE RDNTFIVSTL YPTSTDVHVF EVALPLIKDL VASSKDVKST YTTYRHILRW DATA SEQUENCE IDYMQNLLEV SSTDKLEIN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.613 174.600 0.021 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 D N 1.403 121.815 120.400 0.020 0.000 6.119 5 D HA -0.267 4.373 4.640 -0.000 0.000 0.198 5 D C 1.698 178.019 176.300 0.036 0.000 1.748 5 D CA 2.433 56.448 54.000 0.024 0.000 0.819 5 D CB -0.817 39.994 40.800 0.018 0.000 0.813 5 D HN 0.766 nan 8.370 nan 0.000 0.760 6 L N -0.563 120.680 121.223 0.034 0.000 2.095 6 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 6 L C 3.072 179.990 176.870 0.079 0.000 1.080 6 L CA 0.822 55.689 54.840 0.044 0.000 0.759 6 L CB 0.026 42.096 42.059 0.019 0.000 0.914 6 L HN 0.359 nan 8.230 nan 0.000 0.439 7 V N -0.494 119.461 119.914 0.068 0.000 2.407 7 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 7 V C 2.499 178.686 176.094 0.156 0.000 1.055 7 V CA 2.266 64.636 62.300 0.117 0.000 1.049 7 V CB -1.001 30.865 31.823 0.073 0.000 0.662 7 V HN 0.511 nan 8.190 nan 0.000 0.455 8 T N 0.025 114.634 114.554 0.092 0.000 2.777 8 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 8 T C 2.312 177.051 174.700 0.064 0.000 1.040 8 T CA 2.003 64.142 62.100 0.066 0.000 1.141 8 T CB -0.426 68.466 68.868 0.039 0.000 0.868 8 T HN 0.655 nan 8.240 nan 0.000 0.444 9 K N 1.310 121.757 120.400 0.078 0.000 2.097 9 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 9 K C 1.863 178.518 176.600 0.091 0.000 1.050 9 K CA 1.516 57.844 56.287 0.068 0.000 0.938 9 K CB -1.489 31.052 32.500 0.068 0.000 0.718 9 K HN 0.454 nan 8.250 nan 0.000 0.442 10 F N 2.084 122.034 119.950 -0.000 0.000 2.134 10 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 10 F C 2.005 177.803 175.800 -0.003 0.000 1.097 10 F CA 2.049 60.048 58.000 -0.001 0.000 1.264 10 F CB -0.029 38.969 39.000 -0.002 0.000 1.001 10 F HN 0.418 nan 8.300 nan 0.000 0.479 11 E N -0.541 119.579 120.200 -0.133 0.000 2.347 11 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 11 E C 1.598 178.081 176.600 -0.196 0.000 1.008 11 E CA 0.857 57.111 56.400 -0.243 0.000 0.852 11 E CB -0.236 29.435 29.700 -0.049 0.000 0.783 11 E HN 0.392 nan 8.360 nan 0.000 0.505 12 S N -0.036 115.589 115.700 -0.125 0.000 2.677 12 S HA 0.325 4.795 4.470 -0.000 0.000 0.246 12 S C 0.134 174.677 174.600 -0.095 0.000 1.005 12 S CA -0.399 57.751 58.200 -0.084 0.000 1.062 12 S CB -0.513 62.666 63.200 -0.035 0.000 0.778 12 S HN 0.146 nan 8.310 nan 0.000 0.461 13 L N -0.955 120.171 121.223 -0.162 0.000 2.415 13 L HA 0.976 5.316 4.340 -0.000 0.000 0.256 13 L C 0.233 177.004 176.870 -0.164 0.000 1.010 13 L CA -0.824 53.936 54.840 -0.132 0.000 0.826 13 L CB 0.390 42.385 42.059 -0.107 0.000 1.405 13 L HN 0.481 nan 8.230 nan 0.000 0.410 19 P HA 0.614 nan 4.420 nan 0.000 0.289 19 P C 0.868 178.194 177.300 0.042 0.000 1.300 19 P CA 0.193 63.256 63.100 -0.062 0.000 0.828 19 P CB 2.317 34.005 31.700 -0.020 0.000 1.235 20 V N 0.303 120.250 119.914 0.054 0.000 2.788 20 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 20 V C 2.001 178.150 176.094 0.092 0.000 1.068 20 V CA 2.236 64.576 62.300 0.067 0.000 1.090 20 V CB -0.787 31.062 31.823 0.045 0.000 0.710 20 V HN 0.782 nan 8.190 nan 0.000 0.467 21 S N -1.040 114.722 115.700 0.105 0.000 2.593 21 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 21 S C 0.550 175.234 174.600 0.141 0.000 0.966 21 S CA -0.312 57.944 58.200 0.094 0.000 0.914 21 S CB -0.561 62.678 63.200 0.065 0.000 0.776 21 S HN 0.399 nan 8.310 nan 0.000 0.523 22 F N 4.838 124.793 119.950 0.007 0.000 2.571 22 F HA 0.272 4.799 4.527 -0.000 0.000 0.384 22 F C 1.202 177.009 175.800 0.013 0.000 1.058 22 F CA -0.172 57.836 58.000 0.013 0.000 1.200 22 F CB 0.304 39.313 39.000 0.016 0.000 1.077 22 F HN 0.258 nan 8.300 nan 0.000 0.558 23 T N 2.411 116.796 114.554 -0.281 0.000 2.847 23 T HA 0.288 4.638 4.350 -0.000 0.000 0.279 23 T C 1.201 175.769 174.700 -0.219 0.000 0.984 23 T CA -0.767 61.220 62.100 -0.188 0.000 0.988 23 T CB 1.247 70.010 68.868 -0.176 0.000 1.040 23 T HN 0.662 nan 8.240 nan 0.000 0.528 24 K N 0.471 120.806 120.400 -0.108 0.000 2.097 24 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 24 K C 2.882 179.417 176.600 -0.108 0.000 1.050 24 K CA 1.488 57.730 56.287 -0.074 0.000 0.938 24 K CB -0.641 31.838 32.500 -0.035 0.000 0.718 24 K HN 0.858 nan 8.250 nan 0.000 0.442 25 E N 2.020 122.143 120.200 -0.129 0.000 2.038 25 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 25 E C 1.861 178.352 176.600 -0.181 0.000 1.000 25 E CA 1.735 58.059 56.400 -0.126 0.000 0.803 25 E CB -0.834 28.800 29.700 -0.110 0.000 0.750 25 E HN 0.497 nan 8.360 nan 0.000 0.448 26 Q N -0.293 119.293 119.800 -0.358 0.000 2.124 26 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 26 Q C 2.585 178.354 176.000 -0.385 0.000 0.977 26 Q CA 1.602 57.085 55.803 -0.533 0.000 0.850 26 Q CB -0.169 27.848 28.738 -1.202 0.000 0.901 26 Q HN 0.546 nan 8.270 nan 0.000 0.429 27 S N 0.143 115.656 115.700 -0.313 0.000 2.368 27 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 27 S C 1.975 176.624 174.600 0.081 0.000 1.029 27 S CA 1.033 59.300 58.200 0.111 0.000 0.988 27 S CB -0.137 63.150 63.200 0.146 0.000 0.838 27 S HN 0.455 nan 8.310 nan 0.000 0.462 28 A N 0.697 123.517 122.820 0.001 0.000 1.969 28 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 28 A C 2.138 179.720 177.584 -0.002 0.000 1.169 28 A CA 1.326 53.362 52.037 -0.002 0.000 0.635 28 A CB -0.561 18.421 19.000 -0.030 0.000 0.810 28 A HN 0.699 nan 8.150 nan 0.000 0.445 29 Q N -0.741 119.067 119.800 0.013 0.000 2.123 29 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 29 Q C 2.438 178.538 176.000 0.168 0.000 0.966 29 Q CA 1.074 56.901 55.803 0.039 0.000 0.845 29 Q CB -0.313 28.480 28.738 0.091 0.000 0.907 29 Q HN 0.674 nan 8.270 nan 0.000 0.439 30 A N 1.384 124.344 122.820 0.234 0.000 1.877 30 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 30 A C 2.339 180.057 177.584 0.223 0.000 1.186 30 A CA 1.587 53.807 52.037 0.305 0.000 0.620 30 A CB -0.812 18.391 19.000 0.337 0.000 0.822 30 A HN 0.384 nan 8.150 nan 0.000 0.443 31 A N -0.646 122.258 122.820 0.140 0.000 1.892 31 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 31 A C 2.128 179.727 177.584 0.025 0.000 1.188 31 A CA 1.957 54.040 52.037 0.077 0.000 0.631 31 A CB -0.664 18.364 19.000 0.047 0.000 0.822 31 A HN 0.653 nan 8.150 nan 0.000 0.447 32 Q N -1.664 118.109 119.800 -0.046 0.000 2.084 32 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 32 Q C 1.930 177.789 176.000 -0.234 0.000 0.978 32 Q CA 1.837 57.524 55.803 -0.194 0.000 0.844 32 Q CB -0.270 28.267 28.738 -0.335 0.000 0.898 32 Q HN 0.887 nan 8.270 nan 0.000 0.426 33 W N 0.501 121.778 121.300 -0.038 0.000 2.402 33 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 33 W C 2.151 178.659 176.519 -0.019 0.000 1.221 33 W CA 0.513 57.831 57.345 -0.045 0.000 1.257 33 W CB 0.122 29.585 29.460 0.004 0.000 1.120 33 W HN 0.159 nan 8.180 nan 0.000 0.551 34 E N 0.018 120.346 120.200 0.213 0.000 2.150 34 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 34 E C 2.276 178.907 176.600 0.051 0.000 0.985 34 E CA 1.477 57.953 56.400 0.126 0.000 0.814 34 E CB -0.424 29.340 29.700 0.106 0.000 0.752 34 E HN 0.009 nan 8.360 nan 0.000 0.466 35 S N -1.026 114.682 115.700 0.013 0.000 2.368 35 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 35 S C 1.970 176.547 174.600 -0.039 0.000 1.029 35 S CA 1.194 59.379 58.200 -0.025 0.000 0.988 35 S CB -0.256 62.910 63.200 -0.057 0.000 0.838 35 S HN 0.147 nan 8.310 nan 0.000 0.462 36 V N 2.170 122.036 119.914 -0.080 0.000 2.295 36 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 36 V C 2.457 178.562 176.094 0.018 0.000 1.049 36 V CA 1.945 64.184 62.300 -0.102 0.000 1.024 36 V CB -0.695 30.981 31.823 -0.245 0.000 0.648 36 V HN 0.476 nan 8.190 nan 0.000 0.447 37 L N 0.069 121.331 121.223 0.065 0.000 2.017 37 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 37 L C 3.030 179.918 176.870 0.029 0.000 1.073 37 L CA 2.189 57.070 54.840 0.068 0.000 0.745 37 L CB -1.028 41.079 42.059 0.081 0.000 0.894 37 L HN 0.435 nan 8.230 nan 0.000 0.432 38 K N 0.456 120.865 120.400 0.014 0.000 2.059 38 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 38 K C 2.065 178.669 176.600 0.007 0.000 1.050 38 K CA 2.257 58.544 56.287 0.001 0.000 0.927 38 K CB -1.547 30.951 32.500 -0.004 0.000 0.714 38 K HN 0.611 nan 8.250 nan 0.000 0.447 39 S N -1.773 113.934 115.700 0.012 0.000 2.593 39 S HA 0.375 4.845 4.470 -0.000 0.000 0.217 39 S C 1.639 176.257 174.600 0.030 0.000 0.966 39 S CA 0.787 58.998 58.200 0.018 0.000 0.914 39 S CB -0.160 63.052 63.200 0.019 0.000 0.776 39 S HN 1.793 nan 8.310 nan 0.000 0.523 40 G N 1.294 110.114 108.800 0.035 0.000 2.176 40 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.252 40 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.252 40 G C 0.270 175.209 174.900 0.065 0.000 1.024 40 G CA 0.305 45.431 45.100 0.042 0.000 0.755 40 G HN 0.556 nan 8.290 nan 0.000 0.507 41 Q N -0.752 119.102 119.800 0.091 0.000 2.201 41 Q HA 0.357 4.697 4.340 -0.000 0.000 0.236 41 Q C 2.168 178.305 176.000 0.229 0.000 0.857 41 Q CA -0.280 55.614 55.803 0.152 0.000 1.025 41 Q CB 0.311 29.161 28.738 0.187 0.000 1.124 41 Q HN 0.747 nan 8.270 nan 0.000 0.473 42 I N 0.270 120.941 120.570 0.169 0.000 2.208 42 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 42 I C 2.394 178.627 176.117 0.193 0.000 1.097 42 I CA 1.512 62.933 61.300 0.203 0.000 1.363 42 I CB 0.200 38.281 38.000 0.135 0.000 1.051 42 I HN 0.373 nan 8.210 nan 0.000 0.413 43 Q N 1.204 121.076 119.800 0.120 0.000 2.014 43 Q HA -0.192 4.147 4.340 -0.000 0.000 0.207 43 Q C -0.780 175.275 176.000 0.093 0.000 0.993 43 Q CA 2.642 58.492 55.803 0.079 0.000 0.850 43 Q CB -0.894 27.873 28.738 0.049 0.000 0.916 43 Q HN 0.392 nan 8.270 nan 0.000 0.417 44 P HA -0.135 nan 4.420 nan 0.000 0.230 44 P C 0.057 177.315 177.300 -0.070 0.000 1.158 44 P CA 1.273 64.373 63.100 0.000 0.000 0.769 44 P CB -0.080 31.591 31.700 -0.048 0.000 0.807 45 H N -1.036 118.097 119.070 0.105 0.000 2.551 45 H HA 0.238 4.794 4.556 -0.000 0.000 0.271 45 H C 1.947 177.405 175.328 0.216 0.000 0.984 45 H CA -0.082 56.062 56.048 0.160 0.000 1.164 45 H CB 0.160 30.046 29.762 0.208 0.000 1.437 45 H HN 0.158 nan 8.280 nan 0.000 0.550 46 L N 0.331 121.690 121.223 0.226 0.000 2.017 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 46 L C 1.965 178.975 176.870 0.233 0.000 1.073 46 L CA 1.235 56.175 54.840 0.167 0.000 0.745 46 L CB -0.168 41.914 42.059 0.037 0.000 0.894 46 L HN 0.126 nan 8.230 nan 0.000 0.432 47 D N -0.519 120.020 120.400 0.232 0.000 2.149 47 D HA -0.251 4.389 4.640 -0.000 0.000 0.198 47 D C 2.101 178.508 176.300 0.178 0.000 0.990 47 D CA 1.141 55.261 54.000 0.200 0.000 0.839 47 D CB -0.094 40.780 40.800 0.123 0.000 0.948 47 D HN 0.373 nan 8.370 nan 0.000 0.460 48 Q N -0.218 119.701 119.800 0.199 0.000 2.046 48 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 48 Q C 2.182 178.371 176.000 0.316 0.000 0.975 48 Q CA 0.669 56.615 55.803 0.239 0.000 0.836 48 Q CB -0.153 28.741 28.738 0.260 0.000 0.896 48 Q HN 0.170 nan 8.270 nan 0.000 0.428 49 L N 1.458 122.902 121.223 0.368 0.000 2.042 49 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 49 L C 1.909 178.786 176.870 0.012 0.000 1.076 49 L CA 2.278 57.176 54.840 0.096 0.000 0.749 49 L CB -0.811 41.170 42.059 -0.130 0.000 0.893 49 L HN 0.296 nan 8.230 nan 0.000 0.432 50 N N -0.884 117.887 118.700 0.119 0.000 2.120 50 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 50 N C 1.932 177.548 175.510 0.176 0.000 1.024 50 N CA 1.467 54.624 53.050 0.180 0.000 0.852 50 N CB -0.295 38.347 38.487 0.259 0.000 1.003 50 N HN 0.462 nan 8.380 nan 0.000 0.424 51 L N -0.303 121.000 121.223 0.133 0.000 2.046 51 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 51 L C 1.871 178.746 176.870 0.009 0.000 1.077 51 L CA 0.923 55.805 54.840 0.069 0.000 0.747 51 L CB -0.240 41.861 42.059 0.071 0.000 0.896 51 L HN 0.101 nan 8.230 nan 0.000 0.432 52 V N 0.211 120.149 119.914 0.040 0.000 2.343 52 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 52 V C 2.321 178.366 176.094 -0.082 0.000 1.051 52 V CA 1.630 63.937 62.300 0.012 0.000 1.036 52 V CB -0.275 31.609 31.823 0.101 0.000 0.654 52 V HN 0.396 nan 8.190 nan 0.000 0.451 53 L N -0.543 120.609 121.223 -0.120 0.000 2.376 53 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 53 L C 2.601 179.372 176.870 -0.164 0.000 1.133 53 L CA 0.899 55.645 54.840 -0.157 0.000 0.816 53 L CB -0.530 41.418 42.059 -0.185 0.000 0.933 53 L HN 0.267 nan 8.230 nan 0.000 0.449 54 R N 0.407 120.729 120.500 -0.297 0.000 2.091 54 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 54 R C 1.075 177.179 176.300 -0.327 0.000 1.136 54 R CA 1.911 57.617 56.100 -0.656 0.000 0.959 54 R CB 0.060 29.941 30.300 -0.697 0.000 0.856 54 R HN 0.315 nan 8.270 nan 0.000 0.437 55 D N -0.577 119.701 120.400 -0.203 0.000 2.379 55 D HA 0.110 4.750 4.640 -0.000 0.000 0.208 55 D C -0.420 175.814 176.300 -0.110 0.000 1.065 55 D CA 0.302 54.222 54.000 -0.134 0.000 0.848 55 D CB 0.359 41.101 40.800 -0.097 0.000 0.949 55 D HN 0.158 nan 8.370 nan 0.000 0.509 56 N N -0.144 118.482 118.700 -0.124 0.000 2.295 56 N HA 0.128 4.868 4.740 -0.000 0.000 0.293 56 N C 0.598 176.000 175.510 -0.180 0.000 1.040 56 N CA -0.132 52.848 53.050 -0.116 0.000 0.840 56 N CB 2.389 40.830 38.487 -0.075 0.000 1.468 56 N HN -0.276 nan 8.380 nan 0.000 0.478 57 T N 1.041 115.447 114.554 -0.246 0.000 2.684 57 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 57 T C 0.375 174.659 174.700 -0.692 0.000 1.036 57 T CA 1.582 63.379 62.100 -0.506 0.000 1.148 57 T CB -0.093 68.393 68.868 -0.637 0.000 0.863 57 T HN 0.405 nan 8.240 nan 0.000 0.436 58 F N -1.240 118.691 119.950 -0.031 0.000 2.598 58 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 58 F C 1.227 176.986 175.800 -0.069 0.000 1.057 58 F CA -1.188 56.816 58.000 0.006 0.000 0.957 58 F CB 1.276 40.303 39.000 0.045 0.000 1.278 58 F HN -0.192 nan 8.300 nan 0.000 0.484 59 I N 0.889 121.503 120.570 0.073 0.000 2.286 59 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 59 I C 1.323 177.460 176.117 0.034 0.000 1.115 59 I CA 1.233 62.448 61.300 -0.142 0.000 1.392 59 I CB -0.323 37.448 38.000 -0.382 0.000 1.065 59 I HN 0.406 nan 8.210 nan 0.000 0.418 60 V N -2.651 117.346 119.914 0.139 0.000 2.993 60 V HA 0.355 4.474 4.120 -0.000 0.000 0.377 60 V C 0.590 176.774 176.094 0.150 0.000 1.318 60 V CA -0.407 61.998 62.300 0.175 0.000 1.312 60 V CB -0.337 31.646 31.823 0.268 0.000 1.342 60 V HN 0.400 nan 8.190 nan 0.000 0.544 61 S N -0.116 115.659 115.700 0.125 0.000 3.672 61 S HA -0.172 4.298 4.470 -0.000 0.000 0.319 61 S C 0.667 175.344 174.600 0.130 0.000 1.151 61 S CA 1.149 59.401 58.200 0.087 0.000 0.911 61 S CB -2.382 60.836 63.200 0.029 0.000 0.939 61 S HN 1.350 nan 8.310 nan 0.000 0.524 62 T N -1.304 113.383 114.554 0.221 0.000 2.936 62 T HA 0.763 5.112 4.350 -0.000 0.000 0.282 62 T C 1.170 176.033 174.700 0.271 0.000 1.003 62 T CA -1.062 61.175 62.100 0.228 0.000 1.005 62 T CB 1.111 70.127 68.868 0.246 0.000 1.097 62 T HN 0.098 nan 8.240 nan 0.000 0.532 63 L N -0.831 120.491 121.223 0.166 0.000 2.446 63 L HA 0.258 4.598 4.340 -0.000 0.000 0.219 63 L C -0.066 176.991 176.870 0.311 0.000 1.116 63 L CA 0.420 55.355 54.840 0.158 0.000 0.844 63 L CB -0.037 41.988 42.059 -0.057 0.000 0.970 63 L HN 0.539 nan 8.230 nan 0.000 0.457 64 Y N -0.070 120.263 120.300 0.055 0.000 2.524 64 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 64 Y C -2.113 173.436 175.900 -0.585 0.000 1.012 64 Y CA -4.285 53.685 58.100 -0.217 0.000 1.068 64 Y CB 0.772 39.155 38.460 -0.129 0.000 1.249 64 Y HN -0.227 nan 8.280 nan 0.000 0.468 65 P HA 0.041 nan 4.420 nan 0.000 0.269 65 P C -0.088 177.035 177.300 -0.294 0.000 1.209 65 P CA 0.096 62.702 63.100 -0.824 0.000 0.776 65 P CB 1.138 32.408 31.700 -0.718 0.000 0.876 66 T N -0.324 114.136 114.554 -0.157 0.000 2.937 66 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 66 T C 1.638 176.256 174.700 -0.137 0.000 1.012 66 T CA -0.004 62.034 62.100 -0.103 0.000 0.997 66 T CB 0.433 69.288 68.868 -0.022 0.000 1.136 66 T HN 0.390 nan 8.240 nan 0.000 0.551 67 S N 0.679 116.274 115.700 -0.175 0.000 2.419 67 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 67 S C 1.888 176.256 174.600 -0.387 0.000 1.016 67 S CA 1.838 59.833 58.200 -0.341 0.000 0.974 67 S CB -1.048 61.961 63.200 -0.317 0.000 0.786 67 S HN 0.782 nan 8.310 nan 0.000 0.492 68 T N 2.557 117.067 114.554 -0.073 0.000 2.708 68 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 68 T C 1.480 176.234 174.700 0.090 0.000 1.037 68 T CA 1.536 63.688 62.100 0.087 0.000 1.146 68 T CB -0.619 68.341 68.868 0.153 0.000 0.865 68 T HN 0.476 nan 8.240 nan 0.000 0.435 69 D N 0.834 121.294 120.400 0.100 0.000 2.116 69 D HA -0.095 4.544 4.640 -0.000 0.000 0.193 69 D C 2.283 178.734 176.300 0.252 0.000 0.998 69 D CA 1.092 55.266 54.000 0.290 0.000 0.836 69 D CB -0.243 40.702 40.800 0.241 0.000 0.951 69 D HN 0.216 nan 8.370 nan 0.000 0.449 70 V N 0.848 120.775 119.914 0.021 0.000 2.358 70 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 70 V C 2.079 178.272 176.094 0.165 0.000 1.047 70 V CA 1.693 64.004 62.300 0.018 0.000 1.035 70 V CB -0.748 30.993 31.823 -0.137 0.000 0.658 70 V HN 0.279 nan 8.190 nan 0.000 0.452 71 H N -0.750 118.408 119.070 0.148 0.000 2.321 71 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 71 H C 2.310 177.727 175.328 0.149 0.000 1.087 71 H CA 1.438 57.560 56.048 0.124 0.000 1.319 71 H CB -0.091 29.730 29.762 0.099 0.000 1.379 71 H HN 0.239 nan 8.280 nan 0.000 0.501 72 V N 0.887 120.989 119.914 0.313 0.000 2.295 72 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 72 V C 2.119 178.435 176.094 0.371 0.000 1.049 72 V CA 1.782 64.239 62.300 0.261 0.000 1.024 72 V CB -0.674 31.194 31.823 0.075 0.000 0.648 72 V HN 0.335 nan 8.190 nan 0.000 0.447 73 F N 1.312 121.458 119.950 0.326 0.000 2.120 73 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 73 F C 2.434 178.247 175.800 0.022 0.000 1.095 73 F CA 2.408 60.441 58.000 0.054 0.000 1.249 73 F CB -0.291 38.539 39.000 -0.283 0.000 0.995 73 F HN 0.226 nan 8.300 nan 0.000 0.480 74 E N -0.515 119.666 120.200 -0.031 0.000 2.153 74 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 74 E C 2.155 178.670 176.600 -0.141 0.000 0.988 74 E CA 1.332 57.648 56.400 -0.140 0.000 0.811 74 E CB -0.065 29.660 29.700 0.041 0.000 0.746 74 E HN 0.364 nan 8.360 nan 0.000 0.466 75 V N 0.370 120.258 119.914 -0.043 0.000 2.446 75 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 75 V C 2.230 178.288 176.094 -0.061 0.000 1.039 75 V CA 1.405 63.686 62.300 -0.032 0.000 1.045 75 V CB -0.150 31.690 31.823 0.028 0.000 0.681 75 V HN 0.353 nan 8.190 nan 0.000 0.459 76 A N -0.020 122.783 122.820 -0.029 0.000 1.933 76 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 76 A C 2.120 179.636 177.584 -0.114 0.000 1.175 76 A CA 1.967 53.997 52.037 -0.012 0.000 0.628 76 A CB -0.520 18.579 19.000 0.165 0.000 0.814 76 A HN 0.440 nan 8.150 nan 0.000 0.444 77 L N 0.860 121.904 121.223 -0.299 0.000 1.955 77 L HA -0.073 4.267 4.340 -0.000 0.000 0.213 77 L C -0.665 176.078 176.870 -0.211 0.000 1.072 77 L CA 2.791 57.418 54.840 -0.355 0.000 0.755 77 L CB -1.235 40.380 42.059 -0.740 0.000 0.888 77 L HN 0.215 nan 8.230 nan 0.000 0.432 78 P HA -0.179 nan 4.420 nan 0.000 0.219 78 P C 2.037 179.285 177.300 -0.087 0.000 1.146 78 P CA 1.248 64.277 63.100 -0.118 0.000 0.808 78 P CB -0.133 31.507 31.700 -0.100 0.000 0.779 79 L N -0.356 120.812 121.223 -0.091 0.000 2.027 79 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 79 L C 2.385 179.197 176.870 -0.097 0.000 1.074 79 L CA 1.741 56.535 54.840 -0.076 0.000 0.745 79 L CB -1.207 40.810 42.059 -0.070 0.000 0.898 79 L HN -0.201 nan 8.230 nan 0.000 0.433 80 I N -0.275 120.218 120.570 -0.130 0.000 2.286 80 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 80 I C 2.408 178.471 176.117 -0.090 0.000 1.115 80 I CA 1.216 62.421 61.300 -0.159 0.000 1.392 80 I CB -1.081 36.815 38.000 -0.174 0.000 1.065 80 I HN 0.371 nan 8.210 nan 0.000 0.418 81 K N 0.971 121.329 120.400 -0.070 0.000 2.032 81 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 81 K C 1.996 178.590 176.600 -0.009 0.000 1.048 81 K CA 2.003 58.273 56.287 -0.030 0.000 0.927 81 K CB -0.743 31.737 32.500 -0.034 0.000 0.712 81 K HN 0.535 nan 8.250 nan 0.000 0.441 82 D N 1.791 122.178 120.400 -0.021 0.000 2.097 82 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 82 D C 2.126 178.433 176.300 0.011 0.000 0.989 82 D CA 1.273 55.270 54.000 -0.005 0.000 0.827 82 D CB -0.620 40.172 40.800 -0.013 0.000 0.966 82 D HN 0.075 nan 8.370 nan 0.000 0.456 83 L N 0.055 121.279 121.223 0.002 0.000 2.013 83 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 83 L C 2.991 179.906 176.870 0.075 0.000 1.073 83 L CA 1.130 55.992 54.840 0.036 0.000 0.753 83 L CB -0.412 41.657 42.059 0.016 0.000 0.890 83 L HN 0.233 nan 8.230 nan 0.000 0.432 84 V N -0.045 119.913 119.914 0.074 0.000 2.343 84 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 84 V C 2.673 178.833 176.094 0.111 0.000 1.051 84 V CA 1.815 64.198 62.300 0.139 0.000 1.036 84 V CB -0.751 31.174 31.823 0.171 0.000 0.654 84 V HN 0.500 nan 8.190 nan 0.000 0.451 85 A N 0.194 123.057 122.820 0.071 0.000 2.067 85 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 85 A C 2.164 179.775 177.584 0.046 0.000 1.158 85 A CA 1.758 53.827 52.037 0.053 0.000 0.661 85 A CB -0.379 18.642 19.000 0.034 0.000 0.801 85 A HN 0.694 nan 8.150 nan 0.000 0.452 86 S N -1.088 114.640 115.700 0.047 0.000 2.574 86 S HA 0.310 4.780 4.470 -0.000 0.000 0.242 86 S C 0.417 175.047 174.600 0.050 0.000 0.982 86 S CA 0.278 58.503 58.200 0.042 0.000 0.977 86 S CB -0.422 62.799 63.200 0.034 0.000 0.814 86 S HN 0.307 nan 8.310 nan 0.000 0.464 87 S N 1.501 117.240 115.700 0.065 0.000 2.548 87 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 87 S C 1.161 175.794 174.600 0.054 0.000 1.315 87 S CA -0.593 57.651 58.200 0.074 0.000 1.050 87 S CB 0.494 63.758 63.200 0.107 0.000 0.918 87 S HN 0.344 nan 8.310 nan 0.000 0.497 88 K N 2.546 122.975 120.400 0.048 0.000 2.288 88 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 88 K C -0.070 176.548 176.600 0.030 0.000 1.048 88 K CA 0.694 57.001 56.287 0.034 0.000 0.956 88 K CB -0.252 32.265 32.500 0.029 0.000 0.746 88 K HN 0.741 nan 8.250 nan 0.000 0.461 89 D N -0.943 119.481 120.400 0.039 0.000 2.591 89 D HA 0.092 4.732 4.640 -0.000 0.000 0.222 89 D C 0.589 176.919 176.300 0.050 0.000 1.360 89 D CA -0.227 53.792 54.000 0.031 0.000 0.967 89 D CB 1.431 42.243 40.800 0.020 0.000 1.456 89 D HN -0.321 nan 8.370 nan 0.000 0.588 90 V N 4.441 124.379 119.914 0.040 0.000 2.427 90 V HA -0.156 3.963 4.120 -0.000 0.000 0.248 90 V C 2.434 178.567 176.094 0.065 0.000 1.051 90 V CA 1.598 63.942 62.300 0.072 0.000 1.048 90 V CB -0.448 31.373 31.823 -0.004 0.000 0.666 90 V HN 0.632 nan 8.190 nan 0.000 0.456 91 K N 0.452 120.843 120.400 -0.015 0.000 2.063 91 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 91 K C 2.311 178.952 176.600 0.068 0.000 1.048 91 K CA 1.901 58.184 56.287 -0.007 0.000 0.928 91 K CB -0.200 32.282 32.500 -0.030 0.000 0.713 91 K HN 0.475 nan 8.250 nan 0.000 0.442 92 S N 0.215 115.945 115.700 0.050 0.000 2.383 92 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 92 S C 1.844 176.467 174.600 0.039 0.000 1.030 92 S CA 1.814 60.033 58.200 0.031 0.000 1.002 92 S CB -0.350 62.861 63.200 0.018 0.000 0.829 92 S HN 0.456 nan 8.310 nan 0.000 0.467 93 T N 0.991 115.620 114.554 0.124 0.000 2.737 93 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 93 T C 1.505 176.324 174.700 0.199 0.000 1.038 93 T CA 1.181 63.386 62.100 0.175 0.000 1.144 93 T CB -0.422 68.612 68.868 0.277 0.000 0.866 93 T HN 0.358 nan 8.240 nan 0.000 0.434 94 Y N 1.803 122.134 120.300 0.052 0.000 2.181 94 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 94 Y C 3.024 178.915 175.900 -0.014 0.000 1.146 94 Y CA 0.812 58.943 58.100 0.051 0.000 1.164 94 Y CB -1.259 37.224 38.460 0.037 0.000 0.982 94 Y HN 0.155 nan 8.280 nan 0.000 0.515 95 T N -1.019 113.598 114.554 0.104 0.000 2.833 95 T HA -0.154 4.195 4.350 -0.000 0.000 0.269 95 T C 1.772 176.398 174.700 -0.123 0.000 1.054 95 T CA 1.927 64.021 62.100 -0.011 0.000 1.135 95 T CB -0.390 68.472 68.868 -0.010 0.000 0.869 95 T HN 0.369 nan 8.240 nan 0.000 0.466 96 T N 0.161 114.584 114.554 -0.217 0.000 3.043 96 T HA 0.050 4.400 4.350 -0.000 0.000 0.263 96 T C 0.376 174.677 174.700 -0.665 0.000 1.094 96 T CA 0.668 62.483 62.100 -0.475 0.000 1.127 96 T CB -0.130 68.337 68.868 -0.669 0.000 0.905 96 T HN 0.535 nan 8.240 nan 0.000 0.490 97 Y N 0.452 120.713 120.300 -0.065 0.000 2.634 97 Y HA 0.410 4.959 4.550 -0.000 0.000 0.292 97 Y C 1.566 177.382 175.900 -0.141 0.000 0.996 97 Y CA -1.000 57.052 58.100 -0.081 0.000 1.165 97 Y CB 0.178 38.602 38.460 -0.059 0.000 1.194 97 Y HN -0.091 nan 8.280 nan 0.000 0.585 98 R N -0.213 120.175 120.500 -0.187 0.000 2.103 98 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 98 R C 1.055 177.253 176.300 -0.171 0.000 1.142 98 R CA 1.761 57.708 56.100 -0.256 0.000 0.960 98 R CB -0.191 29.817 30.300 -0.486 0.000 0.858 98 R HN 0.564 nan 8.270 nan 0.000 0.439 99 H N 0.094 119.222 119.070 0.096 0.000 2.415 99 H HA 0.080 4.636 4.556 -0.000 0.000 0.297 99 H C 2.307 177.708 175.328 0.123 0.000 1.048 99 H CA 0.698 56.793 56.048 0.078 0.000 1.365 99 H CB -0.217 29.563 29.762 0.031 0.000 1.421 99 H HN 0.147 nan 8.280 nan 0.000 0.533 100 I N 0.987 121.689 120.570 0.221 0.000 2.194 100 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 100 I C 2.383 178.699 176.117 0.332 0.000 1.093 100 I CA 1.134 62.601 61.300 0.278 0.000 1.355 100 I CB -0.254 37.862 38.000 0.194 0.000 1.046 100 I HN 0.109 nan 8.210 nan 0.000 0.413 101 L N 0.015 121.346 121.223 0.179 0.000 2.056 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 101 L C 2.779 179.746 176.870 0.162 0.000 1.078 101 L CA 1.120 56.030 54.840 0.116 0.000 0.749 101 L CB -0.632 41.431 42.059 0.006 0.000 0.901 101 L HN 0.237 nan 8.230 nan 0.000 0.433 102 R N -0.207 120.401 120.500 0.180 0.000 2.113 102 R HA -0.285 4.054 4.340 -0.000 0.000 0.244 102 R C 2.268 178.716 176.300 0.248 0.000 1.142 102 R CA 2.667 58.880 56.100 0.189 0.000 0.953 102 R CB -0.556 29.854 30.300 0.184 0.000 0.860 102 R HN 0.479 nan 8.270 nan 0.000 0.438 103 W N 0.806 122.158 121.300 0.087 0.000 2.443 103 W HA 0.001 4.661 4.660 -0.000 0.000 0.296 103 W C 1.730 178.342 176.519 0.155 0.000 1.202 103 W CA 0.882 58.288 57.345 0.101 0.000 1.312 103 W CB -0.251 29.245 29.460 0.059 0.000 1.120 103 W HN 0.022 nan 8.180 nan 0.000 0.536 104 I N 0.857 121.498 120.570 0.119 0.000 2.163 104 I HA -0.328 3.841 4.170 -0.000 0.000 0.243 104 I C 2.302 178.412 176.117 -0.012 0.000 1.085 104 I CA 2.127 63.434 61.300 0.011 0.000 1.347 104 I CB -0.771 37.329 38.000 0.166 0.000 1.044 104 I HN -0.017 nan 8.210 nan 0.000 0.408 105 D N 0.285 120.717 120.400 0.054 0.000 2.116 105 D HA -0.288 4.352 4.640 -0.000 0.000 0.193 105 D C 2.057 178.343 176.300 -0.024 0.000 0.998 105 D CA 1.614 55.635 54.000 0.035 0.000 0.836 105 D CB -0.270 40.576 40.800 0.077 0.000 0.951 105 D HN 0.371 nan 8.370 nan 0.000 0.449 106 Y N 0.159 120.402 120.300 -0.095 0.000 2.070 106 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 106 Y C 2.339 178.077 175.900 -0.269 0.000 1.148 106 Y CA 1.970 60.000 58.100 -0.116 0.000 1.125 106 Y CB -0.224 38.223 38.460 -0.022 0.000 0.975 106 Y HN -0.052 nan 8.280 nan 0.000 0.492 107 M N 0.481 119.864 119.600 -0.362 0.000 2.175 107 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 107 M C 2.237 178.034 176.300 -0.838 0.000 1.063 107 M CA 1.971 56.809 55.300 -0.771 0.000 1.119 107 M CB -1.334 30.318 32.600 -1.579 0.000 1.377 107 M HN 0.599 nan 8.290 nan 0.000 0.415 108 Q N -0.446 118.997 119.800 -0.595 0.000 2.224 108 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 108 Q C 1.457 177.346 176.000 -0.186 0.000 0.970 108 Q CA 1.166 56.852 55.803 -0.194 0.000 0.865 108 Q CB -0.350 28.461 28.738 0.122 0.000 0.922 108 Q HN 0.498 nan 8.270 nan 0.000 0.445 109 N N 0.850 119.401 118.700 -0.248 0.000 2.171 109 N HA -0.094 4.645 4.740 -0.000 0.000 0.184 109 N C 1.956 177.292 175.510 -0.290 0.000 1.021 109 N CA 1.087 53.996 53.050 -0.234 0.000 0.854 109 N CB -0.079 38.269 38.487 -0.231 0.000 0.994 109 N HN 0.248 nan 8.380 nan 0.000 0.426 110 L N 1.440 122.406 121.223 -0.429 0.000 2.042 110 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 110 L C 1.698 178.405 176.870 -0.272 0.000 1.076 110 L CA 1.590 56.189 54.840 -0.401 0.000 0.749 110 L CB -0.335 41.434 42.059 -0.484 0.000 0.893 110 L HN 0.099 nan 8.230 nan 0.000 0.432 111 L N -0.662 120.401 121.223 -0.265 0.000 2.607 111 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 111 L C 0.376 177.184 176.870 -0.103 0.000 1.123 111 L CA 0.010 54.748 54.840 -0.171 0.000 0.890 111 L CB -0.373 41.588 42.059 -0.163 0.000 1.103 111 L HN 0.296 nan 8.230 nan 0.000 0.468 112 E N -0.358 119.775 120.200 -0.112 0.000 2.320 112 E HA -0.171 4.179 4.350 -0.000 0.000 0.234 112 E C -0.105 176.475 176.600 -0.034 0.000 1.183 112 E CA -0.152 56.205 56.400 -0.072 0.000 0.713 112 E CB -1.589 28.072 29.700 -0.066 0.000 1.226 112 E HN 0.148 nan 8.360 nan 0.000 0.382 113 V N 1.591 121.497 119.914 -0.013 0.000 2.763 113 V HA -0.012 4.108 4.120 -0.000 0.000 0.306 113 V C 1.257 177.355 176.094 0.007 0.000 1.059 113 V CA 0.736 63.051 62.300 0.027 0.000 1.138 113 V CB 1.353 33.232 31.823 0.093 0.000 0.940 113 V HN 0.484 nan 8.190 nan 0.000 0.489 114 S N 3.495 119.198 115.700 0.005 0.000 2.584 114 S HA 0.075 4.545 4.470 -0.000 0.000 0.270 114 S C 1.257 175.857 174.600 0.001 0.000 1.346 114 S CA 0.114 58.313 58.200 -0.002 0.000 1.018 114 S CB 0.976 64.174 63.200 -0.003 0.000 0.899 114 S HN 0.689 nan 8.310 nan 0.000 0.542 115 S N 1.087 116.786 115.700 -0.001 0.000 2.399 115 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 115 S C 1.959 176.561 174.600 0.004 0.000 1.022 115 S CA 1.540 59.742 58.200 0.002 0.000 0.983 115 S CB -0.752 62.448 63.200 -0.000 0.000 0.803 115 S HN 0.885 nan 8.310 nan 0.000 0.480 116 T N 1.306 115.861 114.554 0.001 0.000 2.777 116 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 116 T C 1.237 175.936 174.700 -0.002 0.000 1.040 116 T CA 1.204 63.304 62.100 0.000 0.000 1.141 116 T CB -0.313 68.553 68.868 -0.002 0.000 0.868 116 T HN 0.253 nan 8.240 nan 0.000 0.444 117 D N 0.567 120.964 120.400 -0.004 0.000 2.305 117 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 117 D C 0.909 177.203 176.300 -0.010 0.000 0.974 117 D CA 0.419 54.411 54.000 -0.014 0.000 0.871 117 D CB 0.043 40.832 40.800 -0.018 0.000 0.947 117 D HN 0.384 nan 8.370 nan 0.000 0.516 118 K N 0.556 120.961 120.400 0.008 0.000 2.380 118 K HA 0.086 4.406 4.320 -0.000 0.000 0.267 118 K C 0.017 176.630 176.600 0.021 0.000 0.990 118 K CA -0.440 55.861 56.287 0.024 0.000 0.946 118 K CB 0.739 33.255 32.500 0.026 0.000 0.937 118 K HN -0.045 nan 8.250 nan 0.000 0.491 119 L N 2.006 123.247 121.223 0.030 0.000 2.326 119 L HA 0.125 4.465 4.340 -0.000 0.000 0.278 119 L C -0.118 176.793 176.870 0.069 0.000 1.092 119 L CA 0.275 55.138 54.840 0.038 0.000 0.810 119 L CB 1.042 43.110 42.059 0.016 0.000 1.153 119 L HN 0.507 nan 8.230 nan 0.000 0.439 120 E N 4.213 124.471 120.200 0.098 0.000 2.324 120 E HA 0.102 4.452 4.350 -0.000 0.000 0.271 120 E C 0.065 176.780 176.600 0.192 0.000 1.028 120 E CA -0.256 56.213 56.400 0.115 0.000 0.890 120 E CB 0.698 30.458 29.700 0.102 0.000 1.004 120 E HN 0.597 nan 8.360 nan 0.000 0.431 121 I N 2.179 122.842 120.570 0.154 0.000 5.146 121 I HA 0.250 4.420 4.170 -0.000 0.000 0.233 121 I C 1.125 177.326 176.117 0.140 0.000 0.965 121 I CA 1.038 62.457 61.300 0.198 0.000 1.750 121 I CB -1.757 36.322 38.000 0.132 0.000 1.492 121 I HN 0.778 nan 8.210 nan 0.000 0.465 122 N N 0.000 118.751 118.700 0.086 0.000 1.763 122 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 122 N CA 0.000 53.082 53.050 0.054 0.000 0.885 122 N CB 0.000 38.508 38.487 0.035 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667