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 2ja5_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.042 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 T N 4.987 119.449 114.554 -0.153 0.000 2.465 3 T HA -0.141 4.209 4.350 0.000 0.000 0.477 3 T C 0.302 174.867 174.700 -0.225 0.000 0.908 3 T CA 0.716 62.653 62.100 -0.271 0.000 3.930 3 T CB -1.481 67.282 68.868 -0.176 0.000 0.568 3 T HN 0.456 nan 8.240 nan 0.000 0.200 4 F N 0.292 120.147 119.950 -0.159 0.000 2.408 4 F HA 0.718 5.245 4.527 -0.000 0.000 0.303 4 F C 0.639 176.233 175.800 -0.343 0.000 1.268 4 F CA -1.876 55.977 58.000 -0.244 0.000 1.218 4 F CB 0.539 39.377 39.000 -0.269 0.000 1.283 4 F HN 0.248 nan 8.300 nan 0.000 0.545 5 R N -0.193 120.359 120.500 0.087 0.000 2.867 5 R HA 0.632 4.972 4.340 0.000 0.000 0.268 5 R C -1.802 174.429 176.300 -0.114 0.000 1.014 5 R CA -0.826 55.193 56.100 -0.134 0.000 0.946 5 R CB 1.669 31.935 30.300 -0.057 0.000 1.208 5 R HN 0.729 nan 8.270 nan 0.000 0.477 6 F N 0.852 120.794 119.950 -0.013 0.000 2.523 6 F HA 0.428 4.955 4.527 0.000 0.000 0.329 6 F C 0.794 176.482 175.800 -0.187 0.000 1.061 6 F CA -1.303 56.640 58.000 -0.095 0.000 0.967 6 F CB 1.380 40.357 39.000 -0.039 0.000 1.218 6 F HN 0.583 nan 8.300 nan 0.000 0.480 7 C N 0.963 120.203 119.300 -0.101 0.000 2.480 7 C HA 0.654 5.114 4.460 0.000 0.000 0.344 7 C C 0.647 175.552 174.990 -0.141 0.000 1.380 7 C CA -0.959 57.760 59.018 -0.497 0.000 2.386 7 C CB 0.672 27.983 27.740 -0.714 0.000 2.210 7 C HN 0.992 nan 8.230 nan 0.000 0.640 8 R N 0.849 121.341 120.500 -0.013 0.000 2.542 8 R HA 0.375 4.715 4.340 0.000 0.000 0.227 8 R C 1.261 177.638 176.300 0.128 0.000 1.257 8 R CA 0.159 56.347 56.100 0.148 0.000 1.053 8 R CB -0.026 30.427 30.300 0.256 0.000 1.463 8 R HN 0.886 nan 8.270 nan 0.000 0.550 9 D N -0.039 120.435 120.400 0.123 0.000 4.318 9 D HA -0.382 4.258 4.640 0.000 0.000 0.353 9 D C 0.964 177.299 176.300 0.059 0.000 0.570 9 D CA 2.321 56.375 54.000 0.091 0.000 1.451 9 D CB -1.299 39.564 40.800 0.105 0.000 0.777 9 D HN 0.669 nan 8.370 nan 0.000 0.370 10 C N 1.813 121.146 119.300 0.054 0.000 2.294 10 C HA 0.460 4.920 4.460 0.000 0.000 0.348 10 C C 0.749 175.735 174.990 -0.007 0.000 1.355 10 C CA -0.348 58.683 59.018 0.021 0.000 1.774 10 C CB -2.111 25.642 27.740 0.021 0.000 2.259 10 C HN 0.452 nan 8.230 nan 0.000 0.570 11 N N 2.702 121.402 118.700 -0.001 0.000 2.822 11 N HA -0.198 4.542 4.740 0.000 0.000 0.307 11 N C 0.036 175.473 175.510 -0.122 0.000 1.153 11 N CA 1.109 54.145 53.050 -0.023 0.000 0.852 11 N CB -0.648 37.842 38.487 0.004 0.000 1.039 11 N HN 0.880 nan 8.380 nan 0.000 0.597 12 N N 0.634 119.260 118.700 -0.124 0.000 3.364 12 N HA 0.420 5.160 4.740 0.000 0.000 0.337 12 N C -0.576 174.804 175.510 -0.216 0.000 1.448 12 N CA -0.865 52.075 53.050 -0.184 0.000 0.645 12 N CB 0.373 38.818 38.487 -0.071 0.000 1.938 12 N HN 0.334 nan 8.380 nan 0.000 0.541 13 M N 1.410 120.961 119.600 -0.083 0.000 2.598 13 M HA 0.490 4.970 4.480 0.000 0.000 0.317 13 M C -1.839 174.493 176.300 0.053 0.000 1.201 13 M CA -0.362 54.895 55.300 -0.072 0.000 0.971 13 M CB 1.413 33.910 32.600 -0.171 0.000 1.657 13 M HN 0.262 nan 8.290 nan 0.000 0.470 14 L N 4.234 125.408 121.223 -0.082 0.000 2.343 14 L HA 0.455 4.795 4.340 0.000 0.000 0.278 14 L C -1.605 175.245 176.870 -0.033 0.000 0.996 14 L CA -0.850 54.003 54.840 0.021 0.000 0.831 14 L CB 1.048 43.051 42.059 -0.092 0.000 1.232 14 L HN 0.634 nan 8.230 nan 0.000 0.413 15 Y N 3.599 123.889 120.300 -0.017 0.000 2.334 15 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 15 Y C -2.059 173.968 175.900 0.212 0.000 1.130 15 Y CA -3.138 54.988 58.100 0.043 0.000 1.163 15 Y CB 0.639 39.113 38.460 0.024 0.000 1.207 15 Y HN 0.353 nan 8.280 nan 0.000 0.471 16 P HA 0.480 nan 4.420 nan 0.000 0.282 16 P C -0.713 176.712 177.300 0.208 0.000 1.259 16 P CA -0.525 62.823 63.100 0.414 0.000 0.826 16 P CB 2.021 33.977 31.700 0.427 0.000 1.064 17 R N -0.224 120.346 120.500 0.116 0.000 2.766 17 R HA 0.423 4.763 4.340 0.000 0.000 0.270 17 R C -0.750 175.561 176.300 0.018 0.000 1.035 17 R CA -0.772 55.368 56.100 0.066 0.000 0.911 17 R CB 1.908 32.246 30.300 0.064 0.000 1.243 17 R HN 0.545 nan 8.270 nan 0.000 0.460 18 E N 0.978 121.185 120.200 0.012 0.000 2.199 18 E HA 0.101 4.451 4.350 0.000 0.000 0.269 18 E C -1.319 175.278 176.600 -0.005 0.000 0.899 18 E CA -0.507 55.890 56.400 -0.004 0.000 0.772 18 E CB 1.658 31.358 29.700 0.000 0.000 1.155 18 E HN 0.377 nan 8.360 nan 0.000 0.408 19 D N 4.442 124.834 120.400 -0.014 0.000 2.422 19 D HA 0.075 4.715 4.640 0.000 0.000 0.227 19 D C 0.611 176.906 176.300 -0.008 0.000 1.190 19 D CA 0.073 54.067 54.000 -0.011 0.000 0.905 19 D CB 0.725 41.516 40.800 -0.016 0.000 1.034 19 D HN 0.443 nan 8.370 nan 0.000 0.507 20 K N 2.186 122.583 120.400 -0.004 0.000 1.991 20 K HA -0.188 4.132 4.320 0.000 0.000 0.212 20 K C 1.640 178.238 176.600 -0.004 0.000 1.049 20 K CA 0.970 57.255 56.287 -0.003 0.000 0.932 20 K CB 0.105 32.605 32.500 -0.001 0.000 0.717 20 K HN 0.449 nan 8.250 nan 0.000 0.441 21 E N 0.491 120.688 120.200 -0.004 0.000 2.209 21 E HA -0.157 4.193 4.350 0.000 0.000 0.196 21 E C 1.264 177.861 176.600 -0.005 0.000 0.993 21 E CA 0.809 57.207 56.400 -0.004 0.000 0.819 21 E CB 0.165 29.863 29.700 -0.004 0.000 0.745 21 E HN 0.248 nan 8.360 nan 0.000 0.477 22 N N 0.355 119.051 118.700 -0.007 0.000 2.184 22 N HA 0.002 4.742 4.740 0.000 0.000 0.206 22 N C -0.766 174.738 175.510 -0.010 0.000 1.151 22 N CA 0.045 53.090 53.050 -0.008 0.000 0.878 22 N CB 0.549 39.031 38.487 -0.009 0.000 1.014 22 N HN 0.020 nan 8.380 nan 0.000 0.512 23 N N 1.403 120.097 118.700 -0.010 0.000 2.621 23 N HA -0.191 4.549 4.740 0.000 0.000 0.269 23 N C -0.927 174.573 175.510 -0.017 0.000 1.154 23 N CA 0.778 53.822 53.050 -0.010 0.000 0.696 23 N CB -0.807 37.675 38.487 -0.007 0.000 0.878 23 N HN 0.570 nan 8.380 nan 0.000 0.550 24 R N -1.819 118.666 120.500 -0.024 0.000 2.728 24 R HA 0.643 4.983 4.340 0.000 0.000 0.274 24 R C -1.753 174.512 176.300 -0.060 0.000 1.032 24 R CA -1.176 54.901 56.100 -0.039 0.000 0.866 24 R CB 0.748 31.026 30.300 -0.037 0.000 1.263 24 R HN 0.025 nan 8.270 nan 0.000 0.475 25 L N 1.656 122.820 121.223 -0.098 0.000 2.307 25 L HA 0.612 4.952 4.340 0.000 0.000 0.282 25 L C -1.430 175.298 176.870 -0.238 0.000 1.051 25 L CA -0.445 54.294 54.840 -0.169 0.000 0.804 25 L CB 1.404 43.326 42.059 -0.227 0.000 1.197 25 L HN 0.649 nan 8.230 nan 0.000 0.431 26 L N 5.491 126.578 121.223 -0.227 0.000 2.438 26 L HA 0.464 4.804 4.340 0.000 0.000 0.270 26 L C -0.683 176.120 176.870 -0.111 0.000 0.972 26 L CA -0.377 54.360 54.840 -0.171 0.000 0.831 26 L CB 1.713 43.753 42.059 -0.032 0.000 1.273 26 L HN 0.522 nan 8.230 nan 0.000 0.405 27 F N 1.448 121.463 119.950 0.109 0.000 2.348 27 F HA 0.525 5.052 4.527 0.000 0.000 0.308 27 F C 0.718 176.606 175.800 0.147 0.000 1.175 27 F CA -0.135 57.935 58.000 0.117 0.000 1.080 27 F CB 1.223 40.285 39.000 0.102 0.000 1.341 27 F HN 0.588 nan 8.300 nan 0.000 0.518 28 E N -1.336 119.090 120.200 0.377 0.000 2.331 28 E HA 0.420 4.770 4.350 0.000 0.000 0.263 28 E C -1.998 174.714 176.600 0.186 0.000 1.224 28 E CA -1.131 55.430 56.400 0.267 0.000 0.898 28 E CB 1.546 31.363 29.700 0.195 0.000 1.591 28 E HN 0.611 nan 8.360 nan 0.000 0.463 29 C N -0.114 119.257 119.300 0.119 0.000 2.707 29 C HA 0.695 5.155 4.460 0.000 0.000 0.313 29 C C -0.327 174.627 174.990 -0.060 0.000 1.209 29 C CA -0.468 58.575 59.018 0.042 0.000 1.635 29 C CB 1.227 28.996 27.740 0.048 0.000 2.206 29 C HN 0.799 nan 8.230 nan 0.000 0.485 30 R N 2.437 122.838 120.500 -0.165 0.000 2.652 30 R HA 0.237 4.577 4.340 0.000 0.000 0.372 30 R C 0.527 176.757 176.300 -0.117 0.000 1.104 30 R CA 0.029 56.002 56.100 -0.211 0.000 1.072 30 R CB 0.636 30.670 30.300 -0.444 0.000 1.367 30 R HN 0.876 nan 8.270 nan 0.000 0.577 31 T N -1.539 112.981 114.554 -0.057 0.000 3.174 31 T HA 0.022 4.372 4.350 0.000 0.000 0.252 31 T C 1.419 176.115 174.700 -0.005 0.000 0.984 31 T CA 0.274 62.357 62.100 -0.029 0.000 1.113 31 T CB -0.078 68.779 68.868 -0.019 0.000 1.088 31 T HN 0.424 nan 8.240 nan 0.000 0.442 32 C N 0.748 120.059 119.300 0.019 0.000 1.852 32 C HA 0.776 5.236 4.460 0.000 0.000 0.078 32 C C 1.645 176.665 174.990 0.049 0.000 2.701 32 C CA -0.068 58.976 59.018 0.044 0.000 1.837 32 C CB 0.190 27.980 27.740 0.082 0.000 2.595 32 C HN 0.316 nan 8.230 nan 0.000 0.275 33 S N -1.971 113.782 115.700 0.088 0.000 2.800 33 S HA 0.213 4.683 4.470 0.000 0.000 0.266 33 S C -0.165 174.519 174.600 0.139 0.000 1.029 33 S CA -0.412 57.836 58.200 0.080 0.000 1.302 33 S CB -0.541 62.684 63.200 0.043 0.000 1.212 33 S HN 0.680 nan 8.310 nan 0.000 0.683 34 Y N 2.611 122.929 120.300 0.031 0.000 3.012 34 Y HA 0.097 4.647 4.550 0.000 0.000 0.348 34 Y C -0.509 175.426 175.900 0.060 0.000 1.280 34 Y CA 0.762 58.891 58.100 0.048 0.000 1.492 34 Y CB 0.405 38.902 38.460 0.063 0.000 1.315 34 Y HN 0.005 nan 8.280 nan 0.000 0.651 35 V N 5.207 125.327 119.914 0.343 0.000 2.775 35 V HA 0.210 4.330 4.120 0.000 0.000 0.295 35 V C -1.267 174.972 176.094 0.242 0.000 1.226 35 V CA -0.864 61.633 62.300 0.328 0.000 0.934 35 V CB 1.747 33.641 31.823 0.117 0.000 1.056 35 V HN 0.747 nan 8.190 nan 0.000 0.436 36 E N 3.271 123.723 120.200 0.420 0.000 2.288 36 E HA 0.632 4.982 4.350 0.000 0.000 0.268 36 E C -0.370 176.325 176.600 0.157 0.000 0.885 36 E CA -0.926 55.661 56.400 0.311 0.000 0.767 36 E CB 2.468 32.485 29.700 0.529 0.000 1.220 36 E HN 0.782 nan 8.360 nan 0.000 0.427 37 E N 1.820 122.065 120.200 0.075 0.000 2.438 37 E HA 0.162 4.512 4.350 0.000 0.000 0.261 37 E C -0.382 176.190 176.600 -0.048 0.000 1.103 37 E CA -0.475 55.922 56.400 -0.005 0.000 0.959 37 E CB 0.470 30.171 29.700 0.001 0.000 0.958 37 E HN 0.581 nan 8.360 nan 0.000 0.447 38 A N 2.373 125.096 122.820 -0.162 0.000 2.522 38 A HA 0.244 4.564 4.320 0.000 0.000 0.256 38 A C 1.205 178.768 177.584 -0.035 0.000 1.086 38 A CA 0.270 52.156 52.037 -0.251 0.000 0.763 38 A CB 0.237 19.081 19.000 -0.259 0.000 1.024 38 A HN 0.791 nan 8.150 nan 0.000 0.502 39 G N 1.343 110.204 108.800 0.102 0.000 2.402 39 G HA2 0.199 4.159 3.960 0.000 0.000 0.216 39 G HA3 0.199 4.159 3.960 0.000 0.000 0.216 39 G C 0.769 175.722 174.900 0.090 0.000 1.162 39 G CA 1.362 46.546 45.100 0.139 0.000 0.777 39 G HN 1.621 nan 8.290 nan 0.000 0.539 40 S N -1.051 114.708 115.700 0.098 0.000 2.565 40 S HA 0.503 4.973 4.470 0.000 0.000 0.269 40 S C -2.315 172.323 174.600 0.063 0.000 1.153 40 S CA -0.458 57.783 58.200 0.069 0.000 0.835 40 S CB 1.939 65.187 63.200 0.079 0.000 1.122 40 S HN -0.053 nan 8.310 nan 0.000 0.462 41 P HA 0.130 nan 4.420 nan 0.000 0.237 41 P C 0.334 177.678 177.300 0.073 0.000 1.178 41 P CA 0.122 63.244 63.100 0.036 0.000 0.766 41 P CB -0.198 31.516 31.700 0.023 0.000 0.876 42 L N 1.001 122.281 121.223 0.095 0.000 2.363 42 L HA 0.096 4.436 4.340 0.000 0.000 0.286 42 L C 1.083 178.056 176.870 0.171 0.000 1.106 42 L CA 0.150 55.056 54.840 0.110 0.000 0.859 42 L CB 0.231 42.339 42.059 0.082 0.000 1.223 42 L HN -0.317 nan 8.230 nan 0.000 0.446 43 V N 5.329 125.359 119.914 0.192 0.000 2.599 43 V HA 0.030 4.151 4.120 0.000 0.000 0.245 43 V C 0.070 176.336 176.094 0.286 0.000 1.046 43 V CA 0.677 63.131 62.300 0.257 0.000 1.065 43 V CB -0.772 31.192 31.823 0.236 0.000 0.703 43 V HN 0.765 nan 8.190 nan 0.000 0.464 44 Y N 0.355 120.710 120.300 0.091 0.000 2.513 44 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 44 Y C -0.600 175.345 175.900 0.076 0.000 1.055 44 Y CA -1.545 56.602 58.100 0.078 0.000 1.020 44 Y CB 1.416 39.912 38.460 0.061 0.000 1.301 44 Y HN 0.043 nan 8.280 nan 0.000 0.453 45 R N 3.281 123.394 120.500 -0.645 0.000 2.673 45 R HA 0.326 4.666 4.340 0.000 0.000 0.281 45 R C -1.006 174.820 176.300 -0.789 0.000 0.991 45 R CA -0.440 55.325 56.100 -0.558 0.000 0.896 45 R CB 1.254 31.421 30.300 -0.221 0.000 1.201 45 R HN 0.962 nan 8.270 nan 0.000 0.457 46 H N 1.952 120.665 119.070 -0.594 0.000 2.430 46 H HA 0.283 4.839 4.556 0.000 0.000 0.297 46 H C -0.792 174.442 175.328 -0.157 0.000 1.016 46 H CA 1.171 57.009 56.048 -0.351 0.000 1.294 46 H CB 0.425 30.098 29.762 -0.148 0.000 1.465 46 H HN 0.762 nan 8.280 nan 0.000 0.547 47 E N -0.135 119.942 120.200 -0.206 0.000 7.054 47 E HA -0.187 4.163 4.350 0.000 0.000 0.352 47 E C -0.071 176.340 176.600 -0.316 0.000 0.918 47 E CA 0.434 56.708 56.400 -0.209 0.000 1.185 47 E CB -0.526 29.075 29.700 -0.166 0.000 0.924 47 E HN 0.511 nan 8.360 nan 0.000 0.289 48 L N 4.139 125.248 121.223 -0.190 0.000 2.276 48 L HA 0.249 4.589 4.340 0.000 0.000 0.194 48 L C 1.325 178.136 176.870 -0.098 0.000 1.099 48 L CA 0.203 54.951 54.840 -0.153 0.000 0.800 48 L CB 0.098 42.126 42.059 -0.051 0.000 0.994 48 L HN 0.522 nan 8.230 nan 0.000 0.475 49 I N 1.254 121.788 120.570 -0.060 0.000 2.293 49 I HA 0.026 4.196 4.170 0.000 0.000 0.299 49 I C -0.133 175.956 176.117 -0.047 0.000 1.153 49 I CA -0.077 61.198 61.300 -0.041 0.000 1.302 49 I CB 0.245 38.232 38.000 -0.021 0.000 1.460 49 I HN 0.189 nan 8.210 nan 0.000 0.552 50 T N 4.638 119.159 114.554 -0.055 0.000 2.882 50 T HA 0.168 4.518 4.350 0.000 0.000 0.287 50 T C 0.775 175.458 174.700 -0.028 0.000 1.014 50 T CA -0.194 61.874 62.100 -0.053 0.000 1.049 50 T CB 1.092 69.920 68.868 -0.067 0.000 1.001 50 T HN 0.494 nan 8.240 nan 0.000 0.525 51 N N -0.034 118.655 118.700 -0.019 0.000 2.118 51 N HA 0.208 4.948 4.740 0.000 0.000 0.226 51 N C -0.128 175.386 175.510 0.007 0.000 1.305 51 N CA -0.210 52.845 53.050 0.008 0.000 0.890 51 N CB 0.352 38.853 38.487 0.023 0.000 1.118 51 N HN 0.689 nan 8.380 nan 0.000 0.511 52 I N -1.896 118.663 120.570 -0.019 0.000 2.352 52 I HA 0.684 4.854 4.170 0.000 0.000 0.290 52 I C 0.899 176.989 176.117 -0.046 0.000 1.036 52 I CA -0.087 61.198 61.300 -0.024 0.000 1.336 52 I CB 0.675 38.654 38.000 -0.034 0.000 1.407 52 I HN 0.121 nan 8.210 nan 0.000 0.497 53 G N 3.819 112.588 108.800 -0.052 0.000 2.260 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.179 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.179 53 G C 0.573 175.381 174.900 -0.154 0.000 1.002 53 G CA 0.090 45.133 45.100 -0.096 0.000 0.677 53 G HN 0.704 nan 8.290 nan 0.000 0.486 54 E N 0.049 120.181 120.200 -0.113 0.000 2.209 54 E HA -0.031 4.319 4.350 0.000 0.000 0.196 54 E C 0.573 176.927 176.600 -0.410 0.000 0.993 54 E CA 1.398 57.663 56.400 -0.225 0.000 0.819 54 E CB -0.030 29.735 29.700 0.108 0.000 0.745 54 E HN 0.369 nan 8.360 nan 0.000 0.477 55 T N 0.442 114.913 114.554 -0.139 0.000 3.734 55 T HA 0.383 4.733 4.350 0.000 0.000 0.238 55 T C -0.547 174.126 174.700 -0.044 0.000 1.205 55 T CA -0.345 61.729 62.100 -0.043 0.000 1.606 55 T CB 0.863 69.881 68.868 0.251 0.000 0.832 55 T HN 0.135 nan 8.240 nan 0.000 0.655 56 A N 0.790 123.516 122.820 -0.156 0.000 2.386 56 A HA 0.693 5.013 4.320 0.000 0.000 0.248 56 A C 1.196 178.739 177.584 -0.068 0.000 1.082 56 A CA 0.245 52.218 52.037 -0.106 0.000 0.789 56 A CB -0.410 18.505 19.000 -0.141 0.000 1.025 56 A HN 1.151 nan 8.150 nan 0.000 0.490 57 G N -0.300 108.481 108.800 -0.031 0.000 2.528 57 G HA2 0.057 4.017 3.960 0.000 0.000 0.231 57 G HA3 0.057 4.017 3.960 0.000 0.000 0.231 57 G C -0.106 174.816 174.900 0.038 0.000 0.143 57 G CA 0.362 45.460 45.100 -0.003 0.000 1.122 57 G HN 1.560 nan 8.290 nan 0.000 0.525 58 V N 4.856 124.811 119.914 0.068 0.000 2.666 58 V HA 0.136 4.256 4.120 0.000 0.000 0.306 58 V C 0.938 177.080 176.094 0.080 0.000 1.156 58 V CA -0.473 61.895 62.300 0.113 0.000 1.274 58 V CB 0.586 32.501 31.823 0.154 0.000 1.536 58 V HN 0.753 nan 8.190 nan 0.000 0.640 59 V N 0.836 120.785 119.914 0.058 0.000 3.098 59 V HA -0.168 3.952 4.120 0.000 0.000 0.298 59 V C 1.812 177.936 176.094 0.050 0.000 1.200 59 V CA 0.506 62.833 62.300 0.045 0.000 1.321 59 V CB 0.249 32.092 31.823 0.034 0.000 0.947 59 V HN 0.827 nan 8.190 nan 0.000 0.513 60 Q N 1.204 121.030 119.800 0.043 0.000 2.561 60 Q HA -0.132 4.208 4.340 0.000 0.000 0.217 60 Q C 1.109 177.133 176.000 0.040 0.000 0.980 60 Q CA 1.516 57.345 55.803 0.043 0.000 0.927 60 Q CB -0.087 28.674 28.738 0.037 0.000 0.980 60 Q HN 0.849 nan 8.270 nan 0.000 0.525 61 D N -0.495 119.927 120.400 0.038 0.000 2.379 61 D HA -0.005 4.635 4.640 0.000 0.000 0.208 61 D C 1.217 177.540 176.300 0.037 0.000 1.065 61 D CA -0.021 53.999 54.000 0.033 0.000 0.848 61 D CB 0.136 40.951 40.800 0.026 0.000 0.949 61 D HN 0.380 nan 8.370 nan 0.000 0.509 62 I N 1.270 121.869 120.570 0.047 0.000 3.102 62 I HA -0.139 4.031 4.170 0.000 0.000 0.278 62 I C 1.600 177.742 176.117 0.042 0.000 1.316 62 I CA 0.769 62.102 61.300 0.055 0.000 1.425 62 I CB 0.096 38.145 38.000 0.082 0.000 1.073 62 I HN -0.091 nan 8.210 nan 0.000 0.503 63 G N -0.569 108.254 108.800 0.039 0.000 2.833 63 G HA2 -0.096 3.864 3.960 0.000 0.000 0.210 63 G HA3 -0.096 3.864 3.960 0.000 0.000 0.210 63 G C 1.381 176.300 174.900 0.031 0.000 1.139 63 G CA 0.510 45.632 45.100 0.037 0.000 0.771 63 G HN 0.517 nan 8.290 nan 0.000 0.535 64 S N -0.091 115.625 115.700 0.028 0.000 2.593 64 S HA 0.078 4.548 4.470 0.000 0.000 0.217 64 S C 0.376 174.986 174.600 0.018 0.000 0.966 64 S CA -0.180 58.034 58.200 0.022 0.000 0.914 64 S CB 0.175 63.387 63.200 0.020 0.000 0.776 64 S HN 0.242 nan 8.310 nan 0.000 0.523 65 D N 3.043 123.454 120.400 0.018 0.000 2.347 65 D HA 0.196 4.836 4.640 0.000 0.000 0.235 65 D C -1.290 175.015 176.300 0.007 0.000 1.149 65 D CA -1.849 52.158 54.000 0.012 0.000 0.850 65 D CB 1.891 42.700 40.800 0.015 0.000 1.061 65 D HN 0.087 nan 8.370 nan 0.000 0.487 66 P HA -0.152 nan 4.420 nan 0.000 0.217 66 P C 1.309 178.603 177.300 -0.009 0.000 1.150 66 P CA 1.159 64.259 63.100 0.001 0.000 0.832 66 P CB -0.120 31.581 31.700 0.001 0.000 0.787 67 T N -2.533 112.012 114.554 -0.015 0.000 2.946 67 T HA -0.047 4.303 4.350 0.000 0.000 0.271 67 T C 1.067 175.737 174.700 -0.050 0.000 1.104 67 T CA 0.457 62.540 62.100 -0.029 0.000 1.114 67 T CB -0.912 67.939 68.868 -0.029 0.000 0.867 67 T HN -0.009 nan 8.240 nan 0.000 0.513 68 L N 2.398 123.593 121.223 -0.046 0.000 2.421 68 L HA 0.459 4.799 4.340 0.000 0.000 0.263 68 L C -1.855 174.957 176.870 -0.098 0.000 1.122 68 L CA -2.556 52.231 54.840 -0.088 0.000 0.804 68 L CB 0.732 42.757 42.059 -0.056 0.000 1.150 68 L HN 0.061 nan 8.230 nan 0.000 0.457 69 P HA 0.338 nan 4.420 nan 0.000 0.282 69 P C -1.445 175.975 177.300 0.201 0.000 1.259 69 P CA -0.695 62.327 63.100 -0.130 0.000 0.826 69 P CB 1.298 32.648 31.700 -0.582 0.000 1.064 70 R N 0.686 121.385 120.500 0.331 0.000 2.670 70 R HA 0.617 4.957 4.340 0.000 0.000 0.289 70 R C -0.017 176.445 176.300 0.271 0.000 0.965 70 R CA -0.656 55.625 56.100 0.302 0.000 0.899 70 R CB 1.788 32.182 30.300 0.157 0.000 1.173 70 R HN 0.673 nan 8.270 nan 0.000 0.456 71 S N -0.817 114.968 115.700 0.142 0.000 2.634 71 S HA 0.339 4.809 4.470 0.000 0.000 0.296 71 S C -0.062 174.576 174.600 0.063 0.000 1.104 71 S CA -0.844 57.374 58.200 0.030 0.000 0.920 71 S CB 2.092 65.221 63.200 -0.118 0.000 1.111 71 S HN 0.627 nan 8.310 nan 0.000 0.493 72 D N -0.048 120.375 120.400 0.038 0.000 2.525 72 D HA 0.150 4.790 4.640 0.000 0.000 0.229 72 D C 0.208 176.521 176.300 0.022 0.000 1.202 72 D CA -0.484 53.538 54.000 0.036 0.000 0.828 72 D CB 0.057 40.874 40.800 0.028 0.000 1.008 72 D HN 0.385 nan 8.370 nan 0.000 0.493 73 R N 0.765 121.277 120.500 0.020 0.000 2.574 73 R HA 0.367 4.707 4.340 0.000 0.000 0.266 73 R C 0.482 176.783 176.300 0.002 0.000 1.157 73 R CA -0.519 55.578 56.100 -0.006 0.000 1.187 73 R CB 0.660 30.925 30.300 -0.059 0.000 1.179 73 R HN 0.282 nan 8.270 nan 0.000 0.600 74 E N -0.002 120.167 120.200 -0.052 0.000 2.187 74 E HA 0.300 4.650 4.350 0.000 0.000 0.268 74 E C -0.437 175.926 176.600 -0.395 0.000 0.896 74 E CA -1.022 55.308 56.400 -0.116 0.000 0.766 74 E CB 1.108 30.816 29.700 0.013 0.000 1.142 74 E HN 0.604 nan 8.360 nan 0.000 0.408 75 C N 1.944 120.873 119.300 -0.617 0.000 2.745 75 C HA 0.161 4.621 4.460 0.000 0.000 0.387 75 C C -1.161 173.371 174.990 -0.763 0.000 1.312 75 C CA -1.119 57.233 59.018 -1.110 0.000 2.204 75 C CB -0.196 27.097 27.740 -0.744 0.000 2.686 75 C HN 0.716 nan 8.230 nan 0.000 0.705 76 P HA -0.049 nan 4.420 nan 0.000 0.222 76 P C 0.865 177.853 177.300 -0.519 0.000 1.147 76 P CA 1.706 64.539 63.100 -0.446 0.000 0.790 76 P CB 0.093 31.640 31.700 -0.253 0.000 0.780 77 K N -1.918 118.153 120.400 -0.548 0.000 2.537 77 K HA 0.070 4.390 4.320 0.000 0.000 0.216 77 K C 2.007 178.359 176.600 -0.414 0.000 1.349 77 K CA 0.675 56.684 56.287 -0.463 0.000 0.841 77 K CB -1.130 31.160 32.500 -0.350 0.000 1.659 77 K HN 0.050 nan 8.250 nan 0.000 0.435 78 c N 2.624 121.043 118.600 -0.300 0.000 2.389 78 c HA -0.139 4.431 4.570 0.000 0.000 0.294 78 c C 1.043 175.080 174.090 -0.088 0.000 1.318 78 c CA 0.787 57.020 56.329 -0.161 0.000 1.822 78 c CB -1.593 40.844 42.510 -0.122 0.000 1.938 78 c HN 0.558 nan 8.230 nan 0.000 0.531 79 H N 0.457 119.433 119.070 -0.155 0.000 3.012 79 H HA -0.158 4.398 4.556 0.000 0.000 0.292 79 H C 0.970 176.238 175.328 -0.099 0.000 1.074 79 H CA 1.344 57.312 56.048 -0.133 0.000 1.187 79 H CB -1.679 28.023 29.762 -0.101 0.000 1.329 79 H HN 0.704 nan 8.280 nan 0.000 0.343 80 S N -0.396 115.306 115.700 0.002 0.000 2.608 80 S HA 0.347 4.817 4.470 0.000 0.000 0.261 80 S C 1.307 175.914 174.600 0.012 0.000 1.314 80 S CA -0.428 57.779 58.200 0.011 0.000 0.992 80 S CB 1.091 64.297 63.200 0.011 0.000 0.935 80 S HN 0.334 nan 8.310 nan 0.000 0.564 81 R N 0.809 121.326 120.500 0.027 0.000 2.903 81 R HA 0.266 4.606 4.340 0.000 0.000 0.363 81 R C -0.829 175.506 176.300 0.058 0.000 1.161 81 R CA 0.020 56.142 56.100 0.037 0.000 1.109 81 R CB 0.402 30.717 30.300 0.026 0.000 1.399 81 R HN 0.550 nan 8.270 nan 0.000 0.587 82 E N 1.344 121.590 120.200 0.077 0.000 2.460 82 E HA 0.240 4.590 4.350 0.000 0.000 0.249 82 E C -1.103 175.581 176.600 0.139 0.000 0.962 82 E CA -0.536 55.920 56.400 0.094 0.000 0.787 82 E CB 1.195 30.938 29.700 0.071 0.000 1.341 82 E HN 0.196 nan 8.360 nan 0.000 0.407 83 N N 1.386 120.191 118.700 0.175 0.000 2.272 83 N HA 0.408 5.148 4.740 0.000 0.000 0.305 83 N C -1.294 174.346 175.510 0.216 0.000 1.103 83 N CA -0.625 52.569 53.050 0.241 0.000 0.791 83 N CB 2.889 41.591 38.487 0.360 0.000 1.356 83 N HN 0.160 nan 8.380 nan 0.000 0.486 84 V N 3.325 123.344 119.914 0.175 0.000 2.445 84 V HA 0.495 4.615 4.120 0.000 0.000 0.283 84 V C -1.010 175.077 176.094 -0.011 0.000 1.014 84 V CA -0.691 61.693 62.300 0.138 0.000 0.852 84 V CB -0.325 31.523 31.823 0.042 0.000 1.021 84 V HN 0.620 nan 8.190 nan 0.000 0.435 85 F N 6.276 125.986 119.950 -0.401 0.000 2.461 85 F HA 0.999 5.526 4.527 0.000 0.000 0.332 85 F C -0.400 175.144 175.800 -0.427 0.000 1.073 85 F CA -0.770 56.823 58.000 -0.679 0.000 1.017 85 F CB 1.193 39.615 39.000 -0.963 0.000 1.301 85 F HN 0.501 nan 8.300 nan 0.000 0.492 86 F N -1.724 118.109 119.950 -0.194 0.000 3.630 86 F HA 0.605 5.132 4.527 -0.000 0.000 0.329 86 F C -1.694 174.000 175.800 -0.177 0.000 1.149 86 F CA -1.905 55.939 58.000 -0.260 0.000 0.876 86 F CB 0.561 39.431 39.000 -0.218 0.000 1.619 86 F HN 0.551 nan 8.300 nan 0.000 0.515 87 Q N -0.217 119.658 119.800 0.124 0.000 2.484 87 Q HA 0.503 4.843 4.340 0.000 0.000 0.285 87 Q C -0.901 174.870 176.000 -0.383 0.000 1.097 87 Q CA -1.358 54.411 55.803 -0.056 0.000 0.802 87 Q CB 2.417 31.120 28.738 -0.058 0.000 1.444 87 Q HN 0.788 nan 8.270 nan 0.000 0.429 88 S N 1.144 116.600 115.700 -0.408 0.000 2.784 88 S HA -0.105 4.365 4.470 0.000 0.000 0.322 88 S C 0.735 175.084 174.600 -0.417 0.000 1.234 88 S CA 0.202 58.089 58.200 -0.521 0.000 1.064 88 S CB 0.291 63.343 63.200 -0.246 0.000 0.787 88 S HN 0.447 nan 8.310 nan 0.000 0.506 89 Q N 2.766 122.267 119.800 -0.497 0.000 2.482 89 Q HA -0.003 4.337 4.340 0.000 0.000 0.209 89 Q C 0.626 176.480 176.000 -0.244 0.000 0.961 89 Q CA 0.421 55.994 55.803 -0.383 0.000 0.945 89 Q CB -0.093 28.390 28.738 -0.424 0.000 1.012 89 Q HN 0.769 nan 8.270 nan 0.000 0.515 90 Q N 1.802 121.477 119.800 -0.208 0.000 2.348 90 Q HA 0.032 4.372 4.340 0.000 0.000 0.251 90 Q C -0.409 175.521 176.000 -0.118 0.000 1.113 90 Q CA -0.306 55.414 55.803 -0.137 0.000 0.902 90 Q CB 0.419 29.093 28.738 -0.106 0.000 1.333 90 Q HN -0.095 nan 8.270 nan 0.000 0.457 91 R N 3.612 124.048 120.500 -0.107 0.000 4.045 91 R HA 0.055 4.395 4.340 0.000 0.000 0.174 91 R C -0.165 176.096 176.300 -0.065 0.000 1.805 91 R CA 0.290 56.337 56.100 -0.088 0.000 1.368 91 R CB -0.940 29.311 30.300 -0.082 0.000 1.362 91 R HN 0.491 nan 8.270 nan 0.000 0.777 92 R N 0.322 120.786 120.500 -0.060 0.000 2.787 92 R HA 0.230 4.570 4.340 0.000 0.000 0.271 92 R C 0.722 177.001 176.300 -0.036 0.000 0.993 92 R CA -0.630 55.444 56.100 -0.044 0.000 0.993 92 R CB 1.410 31.686 30.300 -0.041 0.000 1.155 92 R HN 0.102 nan 8.270 nan 0.000 0.486 93 K N 1.001 121.385 120.400 -0.027 0.000 1.980 93 K HA -0.107 4.213 4.320 0.000 0.000 0.208 93 K C 1.073 177.663 176.600 -0.015 0.000 1.043 93 K CA 1.714 57.989 56.287 -0.020 0.000 0.938 93 K CB -0.081 32.409 32.500 -0.015 0.000 0.724 93 K HN 0.702 nan 8.250 nan 0.000 0.438 94 D N 1.254 121.647 120.400 -0.012 0.000 2.311 94 D HA -0.105 4.535 4.640 0.000 0.000 0.212 94 D C 0.168 176.466 176.300 -0.003 0.000 0.972 94 D CA 0.673 54.670 54.000 -0.006 0.000 0.887 94 D CB -0.745 40.052 40.800 -0.004 0.000 0.915 94 D HN 0.035 nan 8.370 nan 0.000 0.497 95 T N 1.535 116.084 114.554 -0.009 0.000 2.934 95 T HA 0.112 4.462 4.350 0.000 0.000 0.321 95 T C 0.853 175.558 174.700 0.008 0.000 1.080 95 T CA 0.104 62.201 62.100 -0.005 0.000 1.132 95 T CB 0.967 69.820 68.868 -0.024 0.000 1.039 95 T HN 0.313 nan 8.240 nan 0.000 0.543 96 S N 2.446 118.163 115.700 0.028 0.000 2.655 96 S HA 0.426 4.896 4.470 0.000 0.000 0.265 96 S C 0.421 175.054 174.600 0.055 0.000 1.240 96 S CA -0.950 57.276 58.200 0.043 0.000 0.986 96 S CB 0.561 63.797 63.200 0.059 0.000 0.985 96 S HN 0.658 nan 8.310 nan 0.000 0.562 97 M N 1.525 121.163 119.600 0.064 0.000 2.972 97 M HA 0.268 4.748 4.480 0.000 0.000 0.323 97 M C -1.124 175.245 176.300 0.115 0.000 1.213 97 M CA -0.324 55.020 55.300 0.073 0.000 0.935 97 M CB 0.358 32.990 32.600 0.053 0.000 1.289 97 M HN 0.387 nan 8.290 nan 0.000 0.525 98 V N 1.104 121.117 119.914 0.167 0.000 2.785 98 V HA 0.410 4.530 4.120 0.000 0.000 0.300 98 V C 0.233 176.510 176.094 0.304 0.000 1.062 98 V CA -0.830 61.588 62.300 0.196 0.000 1.029 98 V CB 1.403 33.322 31.823 0.161 0.000 1.024 98 V HN 0.388 nan 8.190 nan 0.000 0.477 99 L N 2.521 123.887 121.223 0.237 0.000 2.307 99 L HA 0.553 4.893 4.340 0.000 0.000 0.282 99 L C -1.016 175.964 176.870 0.185 0.000 1.051 99 L CA -0.243 54.694 54.840 0.163 0.000 0.804 99 L CB 0.718 42.643 42.059 -0.224 0.000 1.197 99 L HN 0.401 nan 8.230 nan 0.000 0.431 100 F N 2.363 122.221 119.950 -0.153 0.000 2.388 100 F HA 0.535 5.062 4.527 0.000 0.000 0.358 100 F C -0.067 175.456 175.800 -0.461 0.000 1.122 100 F CA -0.745 57.198 58.000 -0.096 0.000 1.056 100 F CB 0.885 40.010 39.000 0.209 0.000 1.155 100 F HN 0.142 nan 8.300 nan 0.000 0.461 101 F N 1.774 121.435 119.950 -0.482 0.000 2.450 101 F HA 0.767 5.294 4.527 0.000 0.000 0.328 101 F C -0.121 175.497 175.800 -0.305 0.000 1.068 101 F CA -1.526 56.123 58.000 -0.585 0.000 1.007 101 F CB 1.140 39.422 39.000 -1.196 0.000 1.251 101 F HN -0.031 nan 8.300 nan 0.000 0.492 102 V N 1.026 121.009 119.914 0.116 0.000 2.569 102 V HA 0.199 4.319 4.120 0.000 0.000 0.301 102 V C -0.756 175.496 176.094 0.263 0.000 1.044 102 V CA -1.126 61.284 62.300 0.182 0.000 0.874 102 V CB 1.760 33.605 31.823 0.037 0.000 1.002 102 V HN 0.998 nan 8.190 nan 0.000 0.424 103 c N 5.983 124.755 118.600 0.288 0.000 2.629 103 c HA 0.304 4.874 4.570 0.000 0.000 0.410 103 c C 1.803 175.967 174.090 0.123 0.000 1.339 103 c CA -0.213 56.228 56.329 0.186 0.000 1.810 103 c CB -0.857 41.718 42.510 0.108 0.000 2.549 103 c HN 0.903 nan 8.230 nan 0.000 0.589 104 L N 4.492 125.775 121.223 0.099 0.000 2.554 104 L HA 0.091 4.431 4.340 0.000 0.000 0.226 104 L C 1.347 178.250 176.870 0.055 0.000 1.137 104 L CA 0.681 55.565 54.840 0.073 0.000 0.863 104 L CB -0.434 41.665 42.059 0.067 0.000 0.985 104 L HN 0.715 nan 8.230 nan 0.000 0.451 105 S N -0.551 115.179 115.700 0.050 0.000 2.256 105 S HA 0.277 4.747 4.470 0.000 0.000 0.210 105 S C 0.371 174.986 174.600 0.025 0.000 1.329 105 S CA -0.102 58.118 58.200 0.032 0.000 1.267 105 S CB 0.446 63.660 63.200 0.023 0.000 1.086 105 S HN 0.597 nan 8.310 nan 0.000 0.468 106 C N -1.853 117.470 119.300 0.038 0.000 6.170 106 C HA 0.106 4.566 4.460 0.000 0.000 0.216 106 C C 0.412 175.443 174.990 0.068 0.000 0.605 106 C CA 0.307 59.346 59.018 0.035 0.000 2.348 106 C CB -0.910 26.835 27.740 0.008 0.000 1.326 106 C HN 0.625 nan 8.230 nan 0.000 0.329 107 S N 1.017 116.776 115.700 0.098 0.000 3.807 107 S HA -0.098 4.372 4.470 0.000 0.000 0.304 107 S C -0.382 174.322 174.600 0.173 0.000 1.152 107 S CA 1.116 59.387 58.200 0.118 0.000 0.852 107 S CB -2.100 61.153 63.200 0.089 0.000 0.924 107 S HN 1.321 nan 8.310 nan 0.000 0.545 108 H N 0.476 119.597 119.070 0.086 0.000 2.495 108 H HA 0.701 5.257 4.556 0.000 0.000 0.350 108 H C 0.272 175.724 175.328 0.206 0.000 1.202 108 H CA -0.405 55.706 56.048 0.105 0.000 1.322 108 H CB 0.531 30.317 29.762 0.041 0.000 1.544 108 H HN 0.344 nan 8.280 nan 0.000 0.565 109 I N 5.762 126.069 120.570 -0.439 0.000 2.620 109 I HA 0.150 4.320 4.170 0.000 0.000 0.280 109 I C -0.733 175.287 176.117 -0.161 0.000 1.143 109 I CA -0.403 60.805 61.300 -0.152 0.000 1.163 109 I CB -0.368 37.599 38.000 -0.055 0.000 1.461 109 I HN 0.328 nan 8.210 nan 0.000 0.530 110 F N 1.656 121.489 119.950 -0.194 0.000 2.379 110 F HA 0.736 5.263 4.527 0.000 0.000 0.332 110 F C 0.310 176.089 175.800 -0.034 0.000 1.096 110 F CA -0.474 57.451 58.000 -0.125 0.000 1.105 110 F CB 0.689 39.652 39.000 -0.063 0.000 1.189 110 F HN 0.002 nan 8.300 nan 0.000 0.515 111 T N 0.625 115.092 114.554 -0.144 0.000 2.922 111 T HA 0.216 4.566 4.350 0.000 0.000 0.281 111 T C 0.261 174.910 174.700 -0.086 0.000 1.005 111 T CA -0.642 61.343 62.100 -0.191 0.000 0.982 111 T CB 1.569 70.190 68.868 -0.412 0.000 1.158 111 T HN 0.714 nan 8.240 nan 0.000 0.566 112 S N 0.152 115.901 115.700 0.081 0.000 2.601 112 S HA 0.104 4.574 4.470 0.000 0.000 0.244 112 S C -0.195 174.424 174.600 0.031 0.000 1.001 112 S CA -0.498 57.744 58.200 0.070 0.000 0.984 112 S CB -0.447 62.913 63.200 0.267 0.000 0.842 112 S HN 0.488 nan 8.310 nan 0.000 0.474 113 D N 2.778 123.169 120.400 -0.016 0.000 2.422 113 D HA 0.002 4.642 4.640 0.000 0.000 0.263 113 D C 1.030 177.327 176.300 -0.006 0.000 1.334 113 D CA 0.356 54.348 54.000 -0.013 0.000 1.105 113 D CB 0.502 41.275 40.800 -0.044 0.000 1.107 113 D HN 0.571 nan 8.370 nan 0.000 0.522 114 Q N 0.935 120.739 119.800 0.008 0.000 2.439 114 Q HA -0.133 4.207 4.340 0.000 0.000 0.211 114 Q C 1.397 177.398 176.000 0.002 0.000 0.978 114 Q CA 0.874 56.679 55.803 0.004 0.000 0.897 114 Q CB 0.257 29.002 28.738 0.011 0.000 0.956 114 Q HN 0.335 nan 8.270 nan 0.000 0.483 115 K N 0.059 120.461 120.400 0.004 0.000 2.314 115 K HA 0.028 4.348 4.320 0.000 0.000 0.198 115 K C 0.156 176.755 176.600 -0.001 0.000 1.045 115 K CA 0.173 56.462 56.287 0.003 0.000 0.988 115 K CB 0.406 32.910 32.500 0.006 0.000 0.783 115 K HN 0.123 nan 8.250 nan 0.000 0.484 116 N N 1.454 120.151 118.700 -0.005 0.000 2.776 116 N HA -0.152 4.588 4.740 0.000 0.000 0.249 116 N C -0.771 174.735 175.510 -0.007 0.000 1.111 116 N CA 0.964 54.009 53.050 -0.008 0.000 0.711 116 N CB -1.114 37.369 38.487 -0.006 0.000 1.065 116 N HN 0.301 nan 8.380 nan 0.000 0.556 117 K N 0.000 120.397 120.400 -0.006 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 117 K CB 0.000 32.502 32.500 0.003 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543