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 2cy3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADAPGDDYVI SAPEGMKAKP KGDKPGALQK TVPFPHTKHA TVECVQCHHT DATA SEQUENCE LEADGGAVKK CTTSGCHDSL EFRDKANAKD IKLVENAFHT QCIDCHKALK DATA SEQUENCE KDKKPTGPTA CGKCHTTN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 D N 0.552 120.912 120.400 -0.067 0.000 2.192 2 D HA 0.629 5.273 4.640 0.007 0.000 0.246 2 D C 0.261 176.487 176.300 -0.123 0.000 1.042 2 D CA 0.665 54.623 54.000 -0.070 0.000 0.847 2 D CB 1.812 42.584 40.800 -0.048 0.000 1.186 2 D HN 0.917 nan 8.370 nan 0.000 0.461 3 A N 2.742 125.468 122.820 -0.157 0.000 2.388 3 A HA 0.516 4.840 4.320 0.007 0.000 0.257 3 A C -1.849 175.566 177.584 -0.282 0.000 1.095 3 A CA -0.849 50.984 52.037 -0.340 0.000 0.791 3 A CB -0.247 18.537 19.000 -0.359 0.000 1.029 3 A HN 0.454 nan 8.150 nan 0.000 0.489 4 P HA 0.297 nan 4.420 nan 0.000 0.274 4 P C 0.518 177.796 177.300 -0.036 0.000 1.256 4 P CA -0.026 63.007 63.100 -0.111 0.000 0.795 4 P CB 0.377 32.065 31.700 -0.020 0.000 1.038 5 G N 0.188 109.024 108.800 0.060 0.000 2.684 5 G HA2 0.006 3.971 3.960 0.007 0.000 0.255 5 G HA3 0.006 3.971 3.960 0.007 0.000 0.255 5 G C 0.371 175.349 174.900 0.131 0.000 1.219 5 G CA -0.321 44.824 45.100 0.076 0.000 0.901 5 G HN 0.403 nan 8.290 nan 0.000 0.548 6 D N -0.367 120.089 120.400 0.093 0.000 2.378 6 D HA -0.048 4.596 4.640 0.007 0.000 0.227 6 D C 1.671 178.039 176.300 0.112 0.000 1.012 6 D CA 0.699 54.752 54.000 0.089 0.000 0.905 6 D CB 0.230 41.052 40.800 0.037 0.000 0.895 6 D HN 0.556 nan 8.370 nan 0.000 0.532 7 D N -0.835 119.640 120.400 0.125 0.000 2.349 7 D HA -0.161 4.483 4.640 0.007 0.000 0.215 7 D C 0.708 177.092 176.300 0.141 0.000 1.016 7 D CA -0.407 53.655 54.000 0.104 0.000 0.870 7 D CB -0.743 40.099 40.800 0.070 0.000 0.917 7 D HN 0.181 nan 8.370 nan 0.000 0.524 8 Y N 2.255 122.611 120.300 0.094 0.000 2.811 8 Y HA 0.140 4.694 4.550 0.007 0.000 0.334 8 Y C 0.056 176.038 175.900 0.136 0.000 1.247 8 Y CA -0.160 58.020 58.100 0.134 0.000 1.526 8 Y CB 0.628 39.222 38.460 0.223 0.000 1.284 8 Y HN -0.061 nan 8.280 nan 0.000 0.586 9 V N 5.913 125.640 119.914 -0.311 0.000 2.588 9 V HA 0.532 4.656 4.120 0.007 0.000 0.304 9 V C -0.553 175.385 176.094 -0.259 0.000 1.042 9 V CA -1.237 60.980 62.300 -0.138 0.000 0.877 9 V CB 1.574 33.333 31.823 -0.106 0.000 0.996 9 V HN 0.670 nan 8.190 nan 0.000 0.425 10 I N 4.851 125.405 120.570 -0.027 0.000 2.331 10 I HA 0.635 4.809 4.170 0.007 0.000 0.292 10 I C 0.622 176.652 176.117 -0.145 0.000 0.998 10 I CA 0.163 61.425 61.300 -0.064 0.000 1.267 10 I CB 1.703 39.624 38.000 -0.132 0.000 1.386 10 I HN 0.995 nan 8.210 nan 0.000 0.476 11 S N 4.614 120.232 115.700 -0.136 0.000 2.709 11 S HA 0.846 5.321 4.470 0.007 0.000 0.302 11 S C -0.353 174.188 174.600 -0.099 0.000 1.127 11 S CA -0.985 57.154 58.200 -0.102 0.000 0.905 11 S CB 1.757 64.918 63.200 -0.065 0.000 1.151 11 S HN 0.671 nan 8.310 nan 0.000 0.510 12 A N 1.964 124.751 122.820 -0.056 0.000 2.407 12 A HA 0.647 4.971 4.320 0.007 0.000 0.248 12 A C -2.163 175.428 177.584 0.012 0.000 1.082 12 A CA -1.414 50.611 52.037 -0.021 0.000 0.785 12 A CB -0.810 18.190 19.000 0.001 0.000 1.020 12 A HN 0.729 nan 8.150 nan 0.000 0.489 13 P HA 0.121 nan 4.420 nan 0.000 0.271 13 P C -0.549 176.774 177.300 0.038 0.000 1.216 13 P CA -0.232 62.899 63.100 0.051 0.000 0.776 13 P CB 0.532 32.279 31.700 0.078 0.000 0.881 14 E N 1.289 121.507 120.200 0.030 0.000 2.502 14 E HA 0.136 4.491 4.350 0.007 0.000 0.261 14 E C 1.543 178.160 176.600 0.029 0.000 0.974 14 E CA 1.368 57.782 56.400 0.024 0.000 0.936 14 E CB -0.325 29.387 29.700 0.019 0.000 0.926 14 E HN 0.842 nan 8.360 nan 0.000 0.459 15 G N 2.159 110.976 108.800 0.028 0.000 2.213 15 G HA2 -0.316 3.648 3.960 0.007 0.000 0.236 15 G HA3 -0.316 3.648 3.960 0.007 0.000 0.236 15 G C 0.391 175.316 174.900 0.042 0.000 0.991 15 G CA 0.181 45.300 45.100 0.032 0.000 0.629 15 G HN 0.462 nan 8.290 nan 0.000 0.517 16 M N 2.110 121.737 119.600 0.045 0.000 2.290 16 M HA 0.386 4.871 4.480 0.007 0.000 0.356 16 M C 0.740 177.083 176.300 0.073 0.000 1.448 16 M CA 0.061 55.396 55.300 0.058 0.000 0.993 16 M CB 0.285 32.916 32.600 0.051 0.000 1.934 16 M HN 0.132 nan 8.290 nan 0.000 0.461 17 K N 3.630 124.098 120.400 0.113 0.000 2.117 17 K HA 0.830 5.154 4.320 0.007 0.000 0.240 17 K C -0.913 175.789 176.600 0.170 0.000 1.031 17 K CA -0.275 56.117 56.287 0.174 0.000 0.909 17 K CB 0.846 33.527 32.500 0.302 0.000 1.097 17 K HN 0.750 nan 8.250 nan 0.000 0.492 18 A N 0.725 123.603 122.820 0.097 0.000 2.520 18 A HA 0.302 4.626 4.320 0.007 0.000 0.298 18 A C -0.817 176.493 177.584 -0.458 0.000 1.051 18 A CA -0.790 51.196 52.037 -0.085 0.000 0.690 18 A CB 1.065 20.021 19.000 -0.073 0.000 1.281 18 A HN 0.592 nan 8.150 nan 0.000 0.402 19 K N 3.386 123.379 120.400 -0.679 0.000 2.491 19 K HA 0.141 4.466 4.320 0.007 0.000 0.279 19 K C -1.993 174.305 176.600 -0.504 0.000 1.026 19 K CA -0.661 55.054 56.287 -0.953 0.000 1.070 19 K CB 0.271 32.464 32.500 -0.511 0.000 0.887 19 K HN 0.507 nan 8.250 nan 0.000 0.481 20 P HA 0.024 nan 4.420 nan 0.000 0.272 20 P C -1.059 176.145 177.300 -0.160 0.000 1.223 20 P CA -0.265 62.702 63.100 -0.221 0.000 0.784 20 P CB 0.659 32.268 31.700 -0.153 0.000 0.923 21 K N 1.587 121.923 120.400 -0.106 0.000 2.222 21 K HA 0.383 4.707 4.320 0.007 0.000 0.243 21 K C 1.184 177.750 176.600 -0.056 0.000 1.160 21 K CA 0.516 56.757 56.287 -0.077 0.000 1.090 21 K CB -1.182 31.281 32.500 -0.061 0.000 1.694 21 K HN 0.761 nan 8.250 nan 0.000 0.361 22 G N 2.832 111.599 108.800 -0.055 0.000 5.206 22 G HA2 -0.434 3.530 3.960 0.007 0.000 0.328 22 G HA3 -0.434 3.530 3.960 0.007 0.000 0.328 22 G C 0.633 175.515 174.900 -0.030 0.000 1.382 22 G CA 0.652 45.731 45.100 -0.035 0.000 0.994 22 G HN 0.654 nan 8.290 nan 0.000 0.800 23 D N 0.282 120.666 120.400 -0.027 0.000 2.489 23 D HA 0.231 4.875 4.640 0.007 0.000 0.231 23 D C 0.924 177.210 176.300 -0.024 0.000 1.114 23 D CA 0.278 54.266 54.000 -0.020 0.000 0.842 23 D CB 0.513 41.305 40.800 -0.013 0.000 1.133 23 D HN 0.421 nan 8.370 nan 0.000 0.506 24 K N 2.088 122.470 120.400 -0.030 0.000 2.174 24 K HA 0.371 4.695 4.320 0.007 0.000 0.275 24 K C -2.672 173.903 176.600 -0.042 0.000 1.015 24 K CA -2.042 54.227 56.287 -0.030 0.000 0.933 24 K CB 1.233 33.716 32.500 -0.029 0.000 1.025 24 K HN -0.202 nan 8.250 nan 0.000 0.463 25 P HA 0.065 nan 4.420 nan 0.000 0.267 25 P C -0.418 176.848 177.300 -0.057 0.000 1.209 25 P CA 0.044 63.118 63.100 -0.043 0.000 0.763 25 P CB 0.941 32.624 31.700 -0.027 0.000 0.816 26 G N 2.229 110.979 108.800 -0.083 0.000 2.588 26 G HA2 0.567 4.531 3.960 0.007 0.000 0.278 26 G HA3 0.567 4.531 3.960 0.007 0.000 0.278 26 G C -0.867 173.992 174.900 -0.069 0.000 1.307 26 G CA -0.166 44.878 45.100 -0.093 0.000 1.016 26 G HN 0.638 nan 8.290 nan 0.000 0.503 27 A N -1.261 121.518 122.820 -0.068 0.000 2.566 27 A HA 0.697 5.021 4.320 0.007 0.000 0.292 27 A C -0.407 177.146 177.584 -0.052 0.000 1.112 27 A CA -0.708 51.300 52.037 -0.049 0.000 0.707 27 A CB 1.021 19.998 19.000 -0.039 0.000 1.302 27 A HN 0.643 nan 8.150 nan 0.000 0.409 28 L N 1.358 122.559 121.223 -0.037 0.000 2.453 28 L HA 0.216 4.560 4.340 0.007 0.000 0.261 28 L C 0.600 177.438 176.870 -0.053 0.000 1.179 28 L CA -0.717 54.100 54.840 -0.038 0.000 0.813 28 L CB 0.461 42.510 42.059 -0.016 0.000 1.110 28 L HN 0.685 nan 8.230 nan 0.000 0.466 29 Q N 1.331 121.079 119.800 -0.086 0.000 2.396 29 Q HA 0.217 4.561 4.340 0.007 0.000 0.221 29 Q C -0.416 175.577 176.000 -0.012 0.000 1.025 29 Q CA -0.270 55.451 55.803 -0.137 0.000 0.946 29 Q CB 0.605 29.071 28.738 -0.453 0.000 1.224 29 Q HN 0.404 nan 8.270 nan 0.000 0.539 30 K N 0.744 121.168 120.400 0.039 0.000 2.276 30 K HA 0.099 4.423 4.320 0.007 0.000 0.259 30 K C 0.459 177.165 176.600 0.178 0.000 1.001 30 K CA -0.036 56.307 56.287 0.093 0.000 0.927 30 K CB 0.141 32.696 32.500 0.092 0.000 0.969 30 K HN 0.663 nan 8.250 nan 0.000 0.490 31 T N -2.319 112.287 114.554 0.087 0.000 2.813 31 T HA 0.220 4.574 4.350 0.007 0.000 0.297 31 T C 0.114 174.820 174.700 0.010 0.000 1.036 31 T CA -0.955 61.171 62.100 0.044 0.000 1.044 31 T CB 0.696 69.561 68.868 -0.004 0.000 0.993 31 T HN 0.150 nan 8.240 nan 0.000 0.535 32 V N 3.659 123.537 119.914 -0.060 0.000 2.313 32 V HA 0.355 4.479 4.120 0.007 0.000 0.278 32 V C -2.324 173.789 176.094 0.032 0.000 1.017 32 V CA -2.008 60.244 62.300 -0.080 0.000 0.823 32 V CB 0.859 32.550 31.823 -0.220 0.000 1.010 32 V HN 0.806 nan 8.190 nan 0.000 0.443 33 P HA 0.190 nan 4.420 nan 0.000 0.271 33 P C -0.978 176.465 177.300 0.239 0.000 1.216 33 P CA 0.076 63.254 63.100 0.130 0.000 0.771 33 P CB 0.245 31.995 31.700 0.083 0.000 0.864 34 F N 6.234 126.271 119.950 0.145 0.000 2.577 34 F HA 0.459 4.990 4.527 0.007 0.000 0.344 34 F C -2.668 173.225 175.800 0.155 0.000 1.145 34 F CA -2.955 55.119 58.000 0.123 0.000 0.996 34 F CB 1.824 40.878 39.000 0.091 0.000 1.248 34 F HN 0.146 nan 8.300 nan 0.000 0.447 35 P HA 0.267 nan 4.420 nan 0.000 0.298 35 P C -0.218 176.797 177.300 -0.475 0.000 1.365 35 P CA -0.086 62.832 63.100 -0.304 0.000 0.835 35 P CB 1.066 32.698 31.700 -0.115 0.000 0.948 36 H N 1.660 120.490 119.070 -0.400 0.000 2.387 36 H HA -0.139 4.421 4.556 0.008 0.000 0.299 36 H C 2.047 177.341 175.328 -0.056 0.000 1.090 36 H CA 2.943 58.863 56.048 -0.214 0.000 1.332 36 H CB -0.527 29.193 29.762 -0.069 0.000 1.386 36 H HN 0.413 nan 8.280 nan 0.000 0.516 37 T N -1.118 113.465 114.554 0.048 0.000 2.849 37 T HA -0.126 4.228 4.350 0.007 0.000 0.270 37 T C 1.629 176.303 174.700 -0.044 0.000 1.066 37 T CA 0.917 63.026 62.100 0.014 0.000 1.130 37 T CB 0.019 68.887 68.868 -0.001 0.000 0.864 37 T HN 0.136 nan 8.240 nan 0.000 0.481 38 K N 0.752 121.082 120.400 -0.116 0.000 2.486 38 K HA 0.063 4.387 4.320 0.007 0.000 0.194 38 K C 0.427 176.730 176.600 -0.495 0.000 1.033 38 K CA 0.638 56.758 56.287 -0.278 0.000 1.004 38 K CB -0.162 32.138 32.500 -0.333 0.000 0.798 38 K HN 0.656 nan 8.250 nan 0.000 0.495 39 H N -1.196 117.830 119.070 -0.072 0.000 2.567 39 H HA 0.309 4.869 4.556 0.007 0.000 0.267 39 H C 1.184 176.531 175.328 0.031 0.000 1.148 39 H CA 0.169 56.212 56.048 -0.009 0.000 1.031 39 H CB 0.728 30.486 29.762 -0.007 0.000 1.691 39 H HN 0.086 nan 8.280 nan 0.000 0.588 40 A N -0.027 122.835 122.820 0.071 0.000 2.070 40 A HA -0.134 4.190 4.320 0.007 0.000 0.220 40 A C 1.951 179.573 177.584 0.063 0.000 1.159 40 A CA 1.826 53.907 52.037 0.073 0.000 0.656 40 A CB -0.501 18.522 19.000 0.038 0.000 0.800 40 A HN 0.335 nan 8.150 nan 0.000 0.453 41 T N -0.565 114.016 114.554 0.046 0.000 3.118 41 T HA 0.189 4.544 4.350 0.007 0.000 0.260 41 T C 0.327 175.064 174.700 0.061 0.000 1.139 41 T CA 0.471 62.595 62.100 0.040 0.000 1.085 41 T CB -0.222 68.657 68.868 0.018 0.000 0.934 41 T HN 0.080 nan 8.240 nan 0.000 0.518 42 V N 2.424 122.394 119.914 0.093 0.000 2.435 42 V HA 0.256 4.380 4.120 0.007 0.000 0.290 42 V C 0.268 176.423 176.094 0.102 0.000 1.030 42 V CA -1.291 61.069 62.300 0.100 0.000 0.881 42 V CB 1.731 33.635 31.823 0.135 0.000 0.983 42 V HN 0.229 nan 8.190 nan 0.000 0.445 43 E N 1.714 121.963 120.200 0.082 0.000 2.413 43 E HA 0.018 4.372 4.350 0.007 0.000 0.263 43 E C 1.020 177.687 176.600 0.111 0.000 1.015 43 E CA -0.055 56.396 56.400 0.085 0.000 0.916 43 E CB 0.982 30.722 29.700 0.065 0.000 0.947 43 E HN 0.856 nan 8.360 nan 0.000 0.440 44 C N 1.645 121.027 119.300 0.137 0.000 2.401 44 C HA -0.167 4.297 4.460 0.007 0.000 0.276 44 C C 2.665 177.774 174.990 0.199 0.000 1.233 44 C CA 0.954 60.099 59.018 0.211 0.000 1.753 44 C CB -1.475 26.385 27.740 0.199 0.000 2.029 44 C HN 0.767 nan 8.230 nan 0.000 0.478 45 V N 0.367 120.363 119.914 0.137 0.000 2.568 45 V HA -0.316 3.808 4.120 0.007 0.000 0.253 45 V C 2.298 178.453 176.094 0.103 0.000 1.072 45 V CA 2.415 64.787 62.300 0.120 0.000 1.084 45 V CB -1.222 30.651 31.823 0.083 0.000 0.676 45 V HN 0.683 nan 8.190 nan 0.000 0.469 46 Q N -0.547 119.297 119.800 0.073 0.000 2.096 46 Q HA -0.190 4.155 4.340 0.007 0.000 0.204 46 Q C 2.162 178.167 176.000 0.009 0.000 0.982 46 Q CA 2.838 58.665 55.803 0.041 0.000 0.850 46 Q CB -0.195 28.561 28.738 0.030 0.000 0.901 46 Q HN 0.793 nan 8.270 nan 0.000 0.422 47 C N -0.411 118.863 119.300 -0.043 0.000 2.538 47 C HA 0.057 4.521 4.460 0.007 0.000 0.281 47 C C 1.119 176.005 174.990 -0.173 0.000 1.320 47 C CA -0.268 58.642 59.018 -0.180 0.000 1.714 47 C CB -0.639 26.894 27.740 -0.347 0.000 2.095 47 C HN 0.467 nan 8.230 nan 0.000 0.497 48 H N 1.598 120.708 119.070 0.066 0.000 2.768 48 H HA 0.072 4.633 4.556 0.008 0.000 0.219 48 H C 1.239 176.581 175.328 0.023 0.000 1.898 48 H CA 0.331 56.398 56.048 0.031 0.000 1.313 48 H CB -0.773 29.003 29.762 0.023 0.000 1.701 48 H HN 0.779 nan 8.280 nan 0.000 0.534 49 H N -0.356 118.740 119.070 0.044 0.000 2.541 49 H HA -0.098 4.463 4.556 0.008 0.000 0.289 49 H C 1.311 176.660 175.328 0.035 0.000 1.054 49 H CA 1.429 57.494 56.048 0.029 0.000 1.250 49 H CB 0.205 29.967 29.762 0.000 0.000 1.369 49 H HN 0.283 nan 8.280 nan 0.000 0.578 50 T N -2.649 111.709 114.554 -0.327 0.000 3.134 50 T HA 0.128 4.483 4.350 0.007 0.000 0.260 50 T C 1.519 176.163 174.700 -0.094 0.000 1.027 50 T CA -0.098 61.863 62.100 -0.231 0.000 0.913 50 T CB -0.168 68.504 68.868 -0.326 0.000 1.046 50 T HN 0.200 nan 8.240 nan 0.000 0.553 51 L N 2.226 123.427 121.223 -0.037 0.000 2.010 51 L HA -0.131 4.213 4.340 0.007 0.000 0.219 51 L C 2.486 179.346 176.870 -0.017 0.000 1.077 51 L CA 2.301 57.134 54.840 -0.012 0.000 0.773 51 L CB -0.779 41.296 42.059 0.027 0.000 0.892 51 L HN 0.500 nan 8.230 nan 0.000 0.436 52 E N -1.134 119.062 120.200 -0.007 0.000 2.051 52 E HA -0.240 4.115 4.350 0.007 0.000 0.192 52 E C 2.082 178.674 176.600 -0.014 0.000 0.991 52 E CA 1.269 57.665 56.400 -0.005 0.000 0.799 52 E CB -0.255 29.448 29.700 0.005 0.000 0.748 52 E HN 0.587 nan 8.360 nan 0.000 0.449 53 A N 0.884 123.690 122.820 -0.022 0.000 1.972 53 A HA -0.168 4.157 4.320 0.007 0.000 0.219 53 A C 1.497 179.062 177.584 -0.031 0.000 1.169 53 A CA 1.705 53.726 52.037 -0.026 0.000 0.635 53 A CB -0.270 18.709 19.000 -0.034 0.000 0.810 53 A HN 0.259 nan 8.150 nan 0.000 0.446 54 D N -0.696 119.681 120.400 -0.038 0.000 2.319 54 D HA 0.260 4.905 4.640 0.007 0.000 0.230 54 D C 1.233 177.515 176.300 -0.030 0.000 1.094 54 D CA 0.901 54.878 54.000 -0.038 0.000 0.856 54 D CB -0.342 40.429 40.800 -0.049 0.000 0.915 54 D HN 0.535 nan 8.370 nan 0.000 0.517 55 G N 0.521 109.307 108.800 -0.024 0.000 2.305 55 G HA2 -0.199 3.766 3.960 0.007 0.000 0.287 55 G HA3 -0.199 3.766 3.960 0.007 0.000 0.287 55 G C 1.184 176.072 174.900 -0.020 0.000 1.036 55 G CA 0.535 45.623 45.100 -0.019 0.000 0.887 55 G HN 0.731 nan 8.290 nan 0.000 0.505 56 G N -2.183 106.604 108.800 -0.023 0.000 2.225 56 G HA2 0.176 4.140 3.960 0.007 0.000 0.254 56 G HA3 0.176 4.140 3.960 0.007 0.000 0.254 56 G C 0.800 175.676 174.900 -0.041 0.000 0.988 56 G CA 1.201 46.286 45.100 -0.026 0.000 0.625 56 G HN 2.319 nan 8.290 nan 0.000 0.527 57 A N -0.028 122.765 122.820 -0.044 0.000 2.327 57 A HA 0.739 5.064 4.320 0.007 0.000 0.283 57 A C 0.286 177.821 177.584 -0.081 0.000 1.127 57 A CA 0.059 52.062 52.037 -0.056 0.000 0.810 57 A CB 1.399 20.374 19.000 -0.041 0.000 1.066 57 A HN 1.094 nan 8.150 nan 0.000 0.492 58 V N 3.574 123.417 119.914 -0.118 0.000 2.364 58 V HA 0.225 4.349 4.120 0.007 0.000 0.272 58 V C 0.270 176.302 176.094 -0.103 0.000 1.036 58 V CA -0.239 61.947 62.300 -0.190 0.000 0.880 58 V CB 0.706 32.303 31.823 -0.376 0.000 0.991 58 V HN 0.886 nan 8.190 nan 0.000 0.460 59 K N 3.798 124.168 120.400 -0.051 0.000 2.123 59 K HA 0.510 4.834 4.320 0.007 0.000 0.259 59 K C -0.247 176.389 176.600 0.059 0.000 0.960 59 K CA -0.902 55.385 56.287 0.000 0.000 0.872 59 K CB 1.823 34.318 32.500 -0.008 0.000 1.079 59 K HN 0.516 nan 8.250 nan 0.000 0.440 60 K N 0.759 121.209 120.400 0.083 0.000 2.436 60 K HA -0.008 4.316 4.320 0.007 0.000 0.275 60 K C 0.828 177.509 176.600 0.134 0.000 0.999 60 K CA -0.430 55.942 56.287 0.142 0.000 0.980 60 K CB 0.425 33.012 32.500 0.145 0.000 0.919 60 K HN 0.692 nan 8.250 nan 0.000 0.484 61 C N 1.126 120.524 119.300 0.164 0.000 2.411 61 C HA -0.118 4.346 4.460 0.007 0.000 0.279 61 C C 2.328 177.415 174.990 0.162 0.000 1.288 61 C CA 1.279 60.368 59.018 0.118 0.000 1.764 61 C CB -1.297 26.360 27.740 -0.138 0.000 1.974 61 C HN 0.904 nan 8.230 nan 0.000 0.498 62 T N -1.151 113.506 114.554 0.172 0.000 3.107 62 T HA 0.068 4.422 4.350 0.007 0.000 0.249 62 T C 0.617 175.368 174.700 0.085 0.000 1.096 62 T CA 0.622 62.812 62.100 0.151 0.000 1.012 62 T CB -0.705 68.274 68.868 0.185 0.000 0.977 62 T HN 0.655 nan 8.240 nan 0.000 0.527 63 T N 0.724 115.316 114.554 0.064 0.000 2.906 63 T HA 0.214 4.568 4.350 0.007 0.000 0.320 63 T C 0.435 175.137 174.700 0.003 0.000 1.088 63 T CA -0.489 61.630 62.100 0.032 0.000 1.120 63 T CB 0.609 69.490 68.868 0.023 0.000 1.000 63 T HN 0.211 nan 8.240 nan 0.000 0.550 64 S N 1.521 117.222 115.700 0.001 0.000 2.626 64 S HA 0.357 4.831 4.470 0.007 0.000 0.303 64 S C 1.692 176.272 174.600 -0.032 0.000 1.256 64 S CA 0.905 59.098 58.200 -0.012 0.000 1.069 64 S CB -1.168 62.028 63.200 -0.007 0.000 0.807 64 S HN 2.021 nan 8.310 nan 0.000 0.500 65 G N 2.958 111.730 108.800 -0.045 0.000 2.195 65 G HA2 -0.251 3.714 3.960 0.007 0.000 0.246 65 G HA3 -0.251 3.714 3.960 0.007 0.000 0.246 65 G C 0.539 175.372 174.900 -0.112 0.000 0.984 65 G CA 0.096 45.157 45.100 -0.065 0.000 0.633 65 G HN 0.844 nan 8.290 nan 0.000 0.525 66 C N -0.751 118.469 119.300 -0.132 0.000 2.920 66 C HA 0.621 5.085 4.460 0.007 0.000 0.114 66 C C 0.922 175.708 174.990 -0.340 0.000 2.675 66 C CA -0.518 58.337 59.018 -0.271 0.000 1.955 66 C CB -0.134 27.494 27.740 -0.187 0.000 3.024 66 C HN 0.447 nan 8.230 nan 0.000 0.366 67 H N 1.527 120.583 119.070 -0.023 0.000 2.998 67 H HA 0.110 4.671 4.556 0.007 0.000 0.241 67 H C -0.272 175.057 175.328 0.002 0.000 1.852 67 H CA 0.437 56.468 56.048 -0.028 0.000 1.419 67 H CB -0.492 29.222 29.762 -0.079 0.000 1.793 67 H HN 0.619 nan 8.280 nan 0.000 0.553 68 D N 0.369 120.788 120.400 0.031 0.000 2.350 68 D HA -0.063 4.582 4.640 0.007 0.000 0.213 68 D C 0.881 177.201 176.300 0.034 0.000 1.031 68 D CA 0.027 54.046 54.000 0.031 0.000 0.861 68 D CB 0.580 41.379 40.800 -0.002 0.000 0.926 68 D HN 0.220 nan 8.370 nan 0.000 0.520 69 S N -0.176 115.544 115.700 0.034 0.000 2.562 69 S HA 0.072 4.547 4.470 0.007 0.000 0.281 69 S C 0.593 175.213 174.600 0.033 0.000 1.333 69 S CA -0.437 57.775 58.200 0.020 0.000 1.052 69 S CB 0.540 63.743 63.200 0.006 0.000 0.884 69 S HN 0.161 nan 8.310 nan 0.000 0.506 70 L N 3.528 124.764 121.223 0.021 0.000 2.728 70 L HA 0.425 4.770 4.340 0.007 0.000 0.238 70 L C 0.577 177.465 176.870 0.030 0.000 1.143 70 L CA 0.383 55.244 54.840 0.036 0.000 0.937 70 L CB -0.226 41.854 42.059 0.034 0.000 1.225 70 L HN 0.580 nan 8.230 nan 0.000 0.507 71 E N 0.651 120.841 120.200 -0.017 0.000 2.354 71 E HA 0.173 4.527 4.350 0.007 0.000 0.269 71 E C -0.182 176.381 176.600 -0.063 0.000 1.036 71 E CA -0.403 55.936 56.400 -0.101 0.000 0.876 71 E CB 0.781 30.368 29.700 -0.189 0.000 1.009 71 E HN 0.085 nan 8.360 nan 0.000 0.416 72 F N 0.005 119.958 119.950 0.004 0.000 2.410 72 F HA 0.346 4.874 4.527 0.003 0.000 0.334 72 F C 0.728 176.529 175.800 0.001 0.000 1.134 72 F CA -1.032 56.968 58.000 -0.000 0.000 1.227 72 F CB 0.437 39.435 39.000 -0.003 0.000 1.194 72 F HN 0.222 nan 8.300 nan 0.000 0.571 73 R N 2.430 123.078 120.500 0.247 0.000 2.347 73 R HA 0.174 4.518 4.340 0.007 0.000 0.304 73 R C -1.012 175.424 176.300 0.228 0.000 1.072 73 R CA -0.045 56.141 56.100 0.143 0.000 0.980 73 R CB 0.156 30.515 30.300 0.097 0.000 0.986 73 R HN 0.923 nan 8.270 nan 0.000 0.448 74 D N 1.981 122.453 120.400 0.119 0.000 2.837 74 D HA 0.201 4.845 4.640 0.007 0.000 0.294 74 D C 0.249 176.590 176.300 0.067 0.000 1.158 74 D CA -0.538 53.547 54.000 0.141 0.000 1.073 74 D CB 1.366 42.262 40.800 0.160 0.000 1.419 74 D HN 0.371 nan 8.370 nan 0.000 0.584 75 K N -0.092 120.344 120.400 0.060 0.000 2.062 75 K HA 0.034 4.358 4.320 0.007 0.000 0.205 75 K C 1.770 178.381 176.600 0.018 0.000 1.051 75 K CA 1.133 57.442 56.287 0.036 0.000 0.941 75 K CB -0.077 32.444 32.500 0.035 0.000 0.719 75 K HN 0.313 nan 8.250 nan 0.000 0.440 76 A N 2.772 125.597 122.820 0.008 0.000 1.933 76 A HA -0.170 4.155 4.320 0.007 0.000 0.218 76 A C 1.470 179.042 177.584 -0.019 0.000 1.175 76 A CA 1.919 53.950 52.037 -0.008 0.000 0.628 76 A CB -0.453 18.535 19.000 -0.019 0.000 0.814 76 A HN 0.505 nan 8.150 nan 0.000 0.444 77 N N -1.068 117.615 118.700 -0.028 0.000 2.338 77 N HA 0.416 5.161 4.740 0.007 0.000 0.251 77 N C 0.768 176.270 175.510 -0.013 0.000 1.199 77 N CA 0.599 53.630 53.050 -0.032 0.000 0.879 77 N CB -0.297 38.150 38.487 -0.066 0.000 1.159 77 N HN 0.209 nan 8.380 nan 0.000 0.514 78 A N 0.973 123.794 122.820 0.003 0.000 2.024 78 A HA -0.162 4.162 4.320 0.007 0.000 0.220 78 A C 2.013 179.604 177.584 0.012 0.000 1.164 78 A CA 1.243 53.290 52.037 0.016 0.000 0.643 78 A CB -0.355 18.659 19.000 0.023 0.000 0.806 78 A HN 0.376 nan 8.150 nan 0.000 0.451 79 K N -0.348 120.055 120.400 0.004 0.000 2.374 79 K HA -0.010 4.314 4.320 0.007 0.000 0.196 79 K C -0.443 176.158 176.600 0.001 0.000 1.023 79 K CA -0.008 56.280 56.287 0.003 0.000 1.103 79 K CB 0.093 32.594 32.500 0.001 0.000 0.848 79 K HN 0.293 nan 8.250 nan 0.000 0.528 80 D N 1.656 122.056 120.400 -0.000 0.000 2.349 80 D HA -0.068 4.576 4.640 0.007 0.000 0.266 80 D C 0.821 177.131 176.300 0.017 0.000 1.293 80 D CA -0.058 53.944 54.000 0.003 0.000 0.926 80 D CB 0.760 41.555 40.800 -0.008 0.000 1.090 80 D HN 0.092 nan 8.370 nan 0.000 0.502 81 I N 4.146 124.735 120.570 0.032 0.000 2.916 81 I HA -0.126 4.049 4.170 0.007 0.000 0.267 81 I C 1.751 177.971 176.117 0.172 0.000 1.263 81 I CA 1.106 62.447 61.300 0.068 0.000 1.471 81 I CB -0.002 38.044 38.000 0.077 0.000 1.089 81 I HN 0.315 nan 8.210 nan 0.000 0.468 82 K N -0.348 120.117 120.400 0.108 0.000 2.366 82 K HA 0.016 4.340 4.320 0.007 0.000 0.198 82 K C 0.340 177.005 176.600 0.109 0.000 1.044 82 K CA 0.085 56.440 56.287 0.113 0.000 0.973 82 K CB -0.034 32.481 32.500 0.025 0.000 0.767 82 K HN 0.138 nan 8.250 nan 0.000 0.475 83 L N 0.721 121.981 121.223 0.061 0.000 2.456 83 L HA -0.054 4.290 4.340 0.007 0.000 0.272 83 L C 1.535 178.427 176.870 0.036 0.000 1.189 83 L CA 0.523 55.385 54.840 0.036 0.000 0.846 83 L CB 0.830 42.895 42.059 0.010 0.000 1.111 83 L HN -0.175 nan 8.230 nan 0.000 0.475 84 V N 2.122 122.078 119.914 0.069 0.000 2.295 84 V HA -0.271 3.853 4.120 0.007 0.000 0.246 84 V C 2.219 178.372 176.094 0.099 0.000 1.049 84 V CA 1.982 64.365 62.300 0.138 0.000 1.024 84 V CB -0.476 31.453 31.823 0.177 0.000 0.648 84 V HN 0.979 nan 8.190 nan 0.000 0.447 85 E N 0.084 120.272 120.200 -0.020 0.000 2.085 85 E HA -0.257 4.097 4.350 0.007 0.000 0.194 85 E C 2.083 178.547 176.600 -0.227 0.000 0.994 85 E CA 1.579 57.840 56.400 -0.231 0.000 0.801 85 E CB -0.053 29.532 29.700 -0.191 0.000 0.743 85 E HN 0.591 nan 8.360 nan 0.000 0.453 86 N N 0.257 118.903 118.700 -0.091 0.000 2.135 86 N HA -0.113 4.631 4.740 0.007 0.000 0.186 86 N C 1.691 177.125 175.510 -0.125 0.000 1.027 86 N CA 1.243 54.257 53.050 -0.060 0.000 0.849 86 N CB -0.507 37.960 38.487 -0.033 0.000 1.002 86 N HN 0.215 nan 8.380 nan 0.000 0.425 87 A N 0.799 123.471 122.820 -0.247 0.000 1.865 87 A HA -0.133 4.191 4.320 0.007 0.000 0.217 87 A C 2.054 179.350 177.584 -0.480 0.000 1.191 87 A CA 1.323 53.030 52.037 -0.549 0.000 0.623 87 A CB -1.015 17.388 19.000 -0.994 0.000 0.826 87 A HN 0.201 nan 8.150 nan 0.000 0.444 88 F N -0.699 119.127 119.950 -0.207 0.000 2.163 88 F HA -0.054 4.477 4.527 0.005 0.000 0.297 88 F C 2.401 178.193 175.800 -0.015 0.000 1.094 88 F CA 1.647 59.562 58.000 -0.140 0.000 1.290 88 F CB -0.752 38.178 39.000 -0.117 0.000 1.017 88 F HN 0.370 nan 8.300 nan 0.000 0.483 89 H N -1.359 117.756 119.070 0.075 0.000 2.389 89 H HA -0.120 4.439 4.556 0.005 0.000 0.299 89 H C 2.100 177.405 175.328 -0.039 0.000 1.081 89 H CA 1.371 57.434 56.048 0.026 0.000 1.345 89 H CB -0.152 29.637 29.762 0.045 0.000 1.393 89 H HN 0.146 nan 8.280 nan 0.000 0.520 90 T N 0.340 114.927 114.554 0.055 0.000 2.788 90 T HA -0.200 4.154 4.350 0.007 0.000 0.268 90 T C 1.958 176.611 174.700 -0.079 0.000 1.044 90 T CA 1.400 63.481 62.100 -0.030 0.000 1.139 90 T CB -0.107 68.717 68.868 -0.074 0.000 0.867 90 T HN 0.408 nan 8.240 nan 0.000 0.454 91 Q N -0.126 119.603 119.800 -0.118 0.000 1.969 91 Q HA -0.111 4.234 4.340 0.007 0.000 0.198 91 Q C 2.546 178.452 176.000 -0.158 0.000 0.978 91 Q CA 1.798 57.508 55.803 -0.155 0.000 0.830 91 Q CB -0.332 28.275 28.738 -0.219 0.000 0.896 91 Q HN 0.548 nan 8.270 nan 0.000 0.431 92 C N 0.447 119.658 119.300 -0.149 0.000 2.442 92 C HA -0.104 4.361 4.460 0.007 0.000 0.279 92 C C 2.585 177.353 174.990 -0.370 0.000 1.237 92 C CA 0.566 59.425 59.018 -0.266 0.000 1.722 92 C CB -1.165 26.487 27.740 -0.146 0.000 2.056 92 C HN 0.577 nan 8.230 nan 0.000 0.469 93 I N 1.548 122.015 120.570 -0.171 0.000 2.142 93 I HA -0.187 3.988 4.170 0.007 0.000 0.240 93 I C 2.180 178.258 176.117 -0.066 0.000 1.078 93 I CA 1.760 62.995 61.300 -0.109 0.000 1.343 93 I CB -0.855 37.090 38.000 -0.090 0.000 1.046 93 I HN 0.270 nan 8.210 nan 0.000 0.405 94 D N 0.530 120.894 120.400 -0.059 0.000 2.116 94 D HA -0.238 4.407 4.640 0.007 0.000 0.193 94 D C 2.212 178.505 176.300 -0.013 0.000 0.998 94 D CA 1.402 55.384 54.000 -0.030 0.000 0.836 94 D CB -0.647 40.132 40.800 -0.036 0.000 0.951 94 D HN 0.413 nan 8.370 nan 0.000 0.449 95 C N 0.225 119.503 119.300 -0.037 0.000 2.432 95 C HA -0.132 4.332 4.460 0.007 0.000 0.277 95 C C 2.484 177.545 174.990 0.118 0.000 1.249 95 C CA 1.020 60.050 59.018 0.021 0.000 1.725 95 C CB -1.276 26.473 27.740 0.015 0.000 2.028 95 C HN 0.428 nan 8.230 nan 0.000 0.477 96 H N 0.056 119.148 119.070 0.036 0.000 2.319 96 H HA -0.189 4.371 4.556 0.007 0.000 0.299 96 H C 2.380 177.717 175.328 0.015 0.000 1.092 96 H CA 1.892 57.960 56.048 0.033 0.000 1.302 96 H CB -0.135 29.649 29.762 0.037 0.000 1.373 96 H HN 0.516 nan 8.280 nan 0.000 0.497 97 K N 0.888 121.372 120.400 0.140 0.000 2.032 97 K HA -0.151 4.173 4.320 0.007 0.000 0.209 97 K C 2.449 179.080 176.600 0.051 0.000 1.048 97 K CA 1.114 57.443 56.287 0.071 0.000 0.927 97 K CB -0.122 32.402 32.500 0.040 0.000 0.712 97 K HN 0.227 nan 8.250 nan 0.000 0.441 98 A N 1.271 124.120 122.820 0.048 0.000 1.902 98 A HA -0.125 4.199 4.320 0.007 0.000 0.217 98 A C 2.107 179.713 177.584 0.036 0.000 1.181 98 A CA 1.337 53.394 52.037 0.034 0.000 0.623 98 A CB -0.587 18.430 19.000 0.027 0.000 0.818 98 A HN 0.331 nan 8.150 nan 0.000 0.443 99 L N -0.732 120.523 121.223 0.052 0.000 2.093 99 L HA -0.170 4.175 4.340 0.007 0.000 0.208 99 L C 2.624 179.508 176.870 0.023 0.000 1.085 99 L CA 1.811 56.674 54.840 0.039 0.000 0.755 99 L CB -0.550 41.540 42.059 0.052 0.000 0.904 99 L HN 0.509 nan 8.230 nan 0.000 0.435 100 K N 1.174 121.590 120.400 0.027 0.000 2.063 100 K HA -0.258 4.066 4.320 0.007 0.000 0.208 100 K C 2.228 178.834 176.600 0.009 0.000 1.048 100 K CA 1.650 57.944 56.287 0.012 0.000 0.928 100 K CB -0.008 32.501 32.500 0.016 0.000 0.713 100 K HN 0.105 nan 8.250 nan 0.000 0.442 101 K N 0.519 120.927 120.400 0.014 0.000 2.103 101 K HA -0.194 4.130 4.320 0.007 0.000 0.207 101 K C 1.326 177.930 176.600 0.007 0.000 1.048 101 K CA 2.063 58.356 56.287 0.010 0.000 0.930 101 K CB -0.126 32.381 32.500 0.012 0.000 0.716 101 K HN 0.099 nan 8.250 nan 0.000 0.444 102 D N 0.670 121.075 120.400 0.009 0.000 2.349 102 D HA -0.053 4.592 4.640 0.007 0.000 0.224 102 D C -0.599 175.703 176.300 0.003 0.000 1.029 102 D CA 0.334 54.338 54.000 0.006 0.000 0.879 102 D CB 0.000 40.806 40.800 0.009 0.000 0.906 102 D HN 0.177 nan 8.370 nan 0.000 0.528 103 K N 0.119 120.520 120.400 0.001 0.000 3.939 103 K HA -0.226 4.098 4.320 0.007 0.000 0.281 103 K C -1.135 175.461 176.600 -0.006 0.000 0.981 103 K CA 0.669 56.954 56.287 -0.003 0.000 0.833 103 K CB -1.094 31.404 32.500 -0.003 0.000 1.501 103 K HN 0.428 nan 8.250 nan 0.000 0.445 104 K N -0.284 120.111 120.400 -0.008 0.000 2.522 104 K HA 0.564 4.888 4.320 0.007 0.000 0.275 104 K C -3.021 173.565 176.600 -0.022 0.000 1.006 104 K CA -2.012 54.268 56.287 -0.012 0.000 0.890 104 K CB 1.041 33.537 32.500 -0.006 0.000 1.475 104 K HN -0.177 nan 8.250 nan 0.000 0.441 105 P HA 0.025 nan 4.420 nan 0.000 0.263 105 P C -0.816 176.447 177.300 -0.061 0.000 1.175 105 P CA 0.338 63.408 63.100 -0.050 0.000 0.761 105 P CB 0.686 32.354 31.700 -0.053 0.000 0.794 106 T N 0.796 115.291 114.554 -0.097 0.000 2.671 106 T HA 0.680 5.034 4.350 0.007 0.000 0.300 106 T C -0.427 174.089 174.700 -0.307 0.000 1.238 106 T CA -0.384 61.630 62.100 -0.143 0.000 1.020 106 T CB 0.923 69.744 68.868 -0.079 0.000 1.503 106 T HN 0.322 nan 8.240 nan 0.000 0.497 107 G N 1.094 109.464 108.800 -0.718 0.000 2.601 107 G HA2 0.738 4.702 3.960 0.007 0.000 0.317 107 G HA3 0.738 4.702 3.960 0.007 0.000 0.317 107 G C -2.657 171.832 174.900 -0.684 0.000 1.246 107 G CA -1.495 42.977 45.100 -1.047 0.000 1.012 107 G HN 0.662 nan 8.290 nan 0.000 0.494 108 P HA 0.075 nan 4.420 nan 0.000 0.266 108 P C 0.431 177.822 177.300 0.152 0.000 1.195 108 P CA 0.349 63.450 63.100 0.001 0.000 0.768 108 P CB 1.252 32.982 31.700 0.050 0.000 0.838 109 T N -1.494 113.109 114.554 0.081 0.000 2.959 109 T HA 0.350 4.705 4.350 0.007 0.000 0.254 109 T C 0.818 175.540 174.700 0.036 0.000 1.003 109 T CA -0.068 62.078 62.100 0.077 0.000 0.950 109 T CB 0.016 68.917 68.868 0.056 0.000 1.090 109 T HN 0.480 nan 8.240 nan 0.000 0.503 110 A N 0.854 123.696 122.820 0.036 0.000 2.331 110 A HA 0.555 4.879 4.320 0.007 0.000 0.283 110 A C 1.708 179.324 177.584 0.054 0.000 1.142 110 A CA -0.561 51.495 52.037 0.031 0.000 0.812 110 A CB -0.080 18.936 19.000 0.026 0.000 1.074 110 A HN 0.527 nan 8.150 nan 0.000 0.497 111 C N 2.064 121.401 119.300 0.061 0.000 2.376 111 C HA -0.144 4.320 4.460 0.007 0.000 0.275 111 C C 2.718 177.809 174.990 0.168 0.000 1.200 111 C CA 1.369 60.467 59.018 0.132 0.000 1.756 111 C CB -1.609 26.176 27.740 0.076 0.000 2.050 111 C HN 0.987 nan 8.230 nan 0.000 0.460 112 G N -0.313 108.544 108.800 0.094 0.000 2.509 112 G HA2 -0.191 3.773 3.960 0.007 0.000 0.218 112 G HA3 -0.191 3.773 3.960 0.007 0.000 0.218 112 G C 1.604 176.550 174.900 0.076 0.000 1.124 112 G CA 0.731 45.882 45.100 0.085 0.000 0.776 112 G HN 0.678 nan 8.290 nan 0.000 0.547 113 K N -0.829 119.610 120.400 0.065 0.000 2.400 113 K HA 0.152 4.476 4.320 0.007 0.000 0.194 113 K C 1.849 178.477 176.600 0.048 0.000 1.033 113 K CA 0.377 56.692 56.287 0.046 0.000 1.021 113 K CB -0.083 32.436 32.500 0.032 0.000 0.808 113 K HN 0.277 nan 8.250 nan 0.000 0.505 114 C N -0.048 119.284 119.300 0.052 0.000 2.478 114 C HA 0.216 4.681 4.460 0.007 0.000 0.397 114 C C 0.385 175.323 174.990 -0.086 0.000 1.360 114 C CA -0.366 58.646 59.018 -0.010 0.000 2.191 114 C CB -0.014 27.700 27.740 -0.043 0.000 2.654 114 C HN 0.329 nan 8.230 nan 0.000 0.548 115 H N 1.548 120.644 119.070 0.043 0.000 2.911 115 H HA 0.197 4.758 4.556 0.008 0.000 0.273 115 H C 1.033 176.375 175.328 0.024 0.000 1.157 115 H CA 1.050 57.115 56.048 0.029 0.000 1.402 115 H CB 0.832 30.611 29.762 0.028 0.000 1.463 115 H HN 0.664 nan 8.280 nan 0.000 0.475 116 T N -1.347 113.260 114.554 0.090 0.000 3.028 116 T HA -0.012 4.342 4.350 0.007 0.000 0.250 116 T C 0.930 175.658 174.700 0.047 0.000 0.979 116 T CA -0.164 61.974 62.100 0.062 0.000 1.004 116 T CB -0.103 68.790 68.868 0.043 0.000 1.120 116 T HN 0.278 nan 8.240 nan 0.000 0.482 117 T N 3.635 118.213 114.554 0.040 0.000 2.734 117 T HA 0.376 4.730 4.350 0.007 0.000 0.269 117 T C -0.274 174.440 174.700 0.024 0.000 0.964 117 T CA 0.429 62.545 62.100 0.026 0.000 1.226 117 T CB -0.841 68.036 68.868 0.016 0.000 0.910 117 T HN 0.666 nan 8.240 nan 0.000 0.534 118 N N 0.000 118.711 118.700 0.019 0.000 1.763 118 N HA 0.000 4.744 4.740 0.007 0.000 0.220 118 N CA 0.000 53.059 53.050 0.014 0.000 0.885 118 N CB 0.000 38.497 38.487 0.017 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667