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 2r92_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 0.000 174.661 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 T N 4.991 119.440 114.554 -0.175 0.000 2.517 3 T HA -0.165 4.185 4.350 0.000 0.000 0.443 3 T C 0.480 175.036 174.700 -0.239 0.000 0.778 3 T CA 0.766 62.702 62.100 -0.275 0.000 3.821 3 T CB -1.726 67.041 68.868 -0.169 0.000 0.710 3 T HN 0.498 nan 8.240 nan 0.000 0.239 4 F N -0.440 119.417 119.950 -0.154 0.000 2.521 4 F HA 0.581 5.108 4.527 0.000 0.000 0.298 4 F C 0.783 176.376 175.800 -0.344 0.000 1.289 4 F CA -1.402 56.444 58.000 -0.257 0.000 1.315 4 F CB 0.378 39.214 39.000 -0.274 0.000 1.257 4 F HN 0.217 nan 8.300 nan 0.000 0.541 5 R N -0.697 119.842 120.500 0.064 0.000 2.855 5 R HA 0.647 4.987 4.340 0.000 0.000 0.266 5 R C -1.648 174.585 176.300 -0.111 0.000 1.034 5 R CA -0.856 55.137 56.100 -0.178 0.000 0.944 5 R CB 1.712 31.940 30.300 -0.119 0.000 1.219 5 R HN 0.710 nan 8.270 nan 0.000 0.474 6 F N 0.019 119.930 119.950 -0.066 0.000 2.613 6 F HA 0.501 5.028 4.527 0.000 0.000 0.342 6 F C 0.642 176.319 175.800 -0.204 0.000 1.066 6 F CA -1.322 56.595 58.000 -0.138 0.000 1.002 6 F CB 1.306 40.266 39.000 -0.068 0.000 1.319 6 F HN 0.567 nan 8.300 nan 0.000 0.495 7 C N 0.277 119.542 119.300 -0.059 0.000 2.464 7 C HA 0.777 5.237 4.460 0.000 0.000 0.398 7 C C 0.332 175.324 174.990 0.004 0.000 1.451 7 C CA -0.890 57.915 59.018 -0.355 0.000 1.986 7 C CB 1.240 28.673 27.740 -0.512 0.000 2.004 7 C HN 0.975 nan 8.230 nan 0.000 0.530 8 R N 0.160 120.779 120.500 0.198 0.000 2.601 8 R HA 0.538 4.878 4.340 0.000 0.000 0.220 8 R C 0.534 176.949 176.300 0.192 0.000 1.329 8 R CA -0.099 56.140 56.100 0.232 0.000 1.043 8 R CB -0.099 30.373 30.300 0.285 0.000 1.807 8 R HN 0.798 nan 8.270 nan 0.000 0.537 9 D N -0.584 119.906 120.400 0.149 0.000 4.565 9 D HA -0.267 4.373 4.640 0.000 0.000 0.225 9 D C 0.526 176.873 176.300 0.078 0.000 0.678 9 D CA 2.136 56.201 54.000 0.108 0.000 1.701 9 D CB -1.225 39.651 40.800 0.126 0.000 1.028 9 D HN 0.709 nan 8.370 nan 0.000 0.400 10 C N 1.387 120.732 119.300 0.074 0.000 2.508 10 C HA 0.583 5.043 4.460 0.000 0.000 0.330 10 C C 0.470 175.471 174.990 0.020 0.000 1.435 10 C CA -0.851 58.191 59.018 0.040 0.000 1.712 10 C CB -1.316 26.444 27.740 0.032 0.000 2.741 10 C HN 0.460 nan 8.230 nan 0.000 0.562 11 N N 2.796 121.515 118.700 0.032 0.000 1.703 11 N HA -0.178 4.562 4.740 0.000 0.000 0.308 11 N C -0.058 175.397 175.510 -0.092 0.000 1.310 11 N CA 1.248 54.307 53.050 0.017 0.000 0.904 11 N CB -0.340 38.178 38.487 0.053 0.000 1.234 11 N HN 0.880 nan 8.380 nan 0.000 0.486 12 N N 1.002 119.632 118.700 -0.116 0.000 3.550 12 N HA 0.421 5.161 4.740 0.000 0.000 0.357 12 N C -0.817 174.510 175.510 -0.305 0.000 1.585 12 N CA -0.943 51.983 53.050 -0.207 0.000 0.651 12 N CB 0.384 38.823 38.487 -0.080 0.000 2.273 12 N HN 0.391 nan 8.380 nan 0.000 0.631 13 M N 1.661 121.117 119.600 -0.240 0.000 2.409 13 M HA 0.454 4.934 4.480 0.000 0.000 0.329 13 M C -1.767 174.371 176.300 -0.269 0.000 1.180 13 M CA -0.241 54.851 55.300 -0.347 0.000 1.053 13 M CB 0.973 33.275 32.600 -0.497 0.000 1.586 13 M HN 0.284 nan 8.290 nan 0.000 0.461 14 L N 5.359 126.359 121.223 -0.373 0.000 2.319 14 L HA 0.423 4.763 4.340 0.000 0.000 0.281 14 L C -1.529 175.174 176.870 -0.279 0.000 1.005 14 L CA -0.836 53.873 54.840 -0.218 0.000 0.828 14 L CB 0.576 42.509 42.059 -0.210 0.000 1.227 14 L HN 0.648 nan 8.230 nan 0.000 0.415 15 Y N 3.812 124.088 120.300 -0.041 0.000 2.320 15 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 15 Y C -2.003 173.991 175.900 0.156 0.000 1.055 15 Y CA -3.084 55.028 58.100 0.020 0.000 1.143 15 Y CB 0.459 38.919 38.460 0.000 0.000 1.193 15 Y HN 0.375 nan 8.280 nan 0.000 0.477 16 P HA 0.406 nan 4.420 nan 0.000 0.281 16 P C -0.644 176.765 177.300 0.182 0.000 1.249 16 P CA -0.453 62.863 63.100 0.361 0.000 0.810 16 P CB 1.772 33.715 31.700 0.406 0.000 1.008 17 R N 0.231 120.791 120.500 0.102 0.000 2.781 17 R HA 0.421 4.761 4.340 0.000 0.000 0.269 17 R C -0.639 175.669 176.300 0.013 0.000 1.025 17 R CA -0.805 55.328 56.100 0.056 0.000 0.914 17 R CB 2.063 32.397 30.300 0.056 0.000 1.236 17 R HN 0.544 nan 8.270 nan 0.000 0.465 18 E N 0.951 121.157 120.200 0.009 0.000 2.195 18 E HA 0.088 4.438 4.350 0.000 0.000 0.271 18 E C -1.216 175.382 176.600 -0.004 0.000 0.923 18 E CA -0.500 55.897 56.400 -0.005 0.000 0.790 18 E CB 1.537 31.236 29.700 -0.001 0.000 1.155 18 E HN 0.365 nan 8.360 nan 0.000 0.402 19 D N 4.310 124.703 120.400 -0.012 0.000 2.453 19 D HA 0.067 4.707 4.640 0.000 0.000 0.223 19 D C 0.574 176.870 176.300 -0.006 0.000 1.183 19 D CA 0.081 54.076 54.000 -0.008 0.000 0.933 19 D CB 0.617 41.409 40.800 -0.013 0.000 1.038 19 D HN 0.434 nan 8.370 nan 0.000 0.513 20 K N 1.865 122.263 120.400 -0.003 0.000 2.009 20 K HA -0.183 4.137 4.320 0.000 0.000 0.210 20 K C 1.584 178.183 176.600 -0.002 0.000 1.049 20 K CA 0.920 57.206 56.287 -0.002 0.000 0.929 20 K CB 0.148 32.648 32.500 0.000 0.000 0.714 20 K HN 0.408 nan 8.250 nan 0.000 0.440 21 E N 0.331 120.530 120.200 -0.002 0.000 2.478 21 E HA -0.110 4.240 4.350 0.000 0.000 0.198 21 E C 0.863 177.462 176.600 -0.003 0.000 1.046 21 E CA 0.521 56.920 56.400 -0.002 0.000 0.870 21 E CB 0.253 29.952 29.700 -0.001 0.000 0.818 21 E HN 0.251 nan 8.360 nan 0.000 0.527 22 N N 0.362 119.059 118.700 -0.004 0.000 2.145 22 N HA 0.014 4.754 4.740 0.000 0.000 0.219 22 N C -0.866 174.639 175.510 -0.008 0.000 1.266 22 N CA 0.033 53.080 53.050 -0.006 0.000 0.902 22 N CB 0.689 39.172 38.487 -0.006 0.000 1.078 22 N HN -0.005 nan 8.380 nan 0.000 0.513 23 N N 1.481 120.176 118.700 -0.009 0.000 2.573 23 N HA -0.183 4.557 4.740 0.000 0.000 0.275 23 N C -1.069 174.431 175.510 -0.017 0.000 1.208 23 N CA 0.761 53.805 53.050 -0.010 0.000 0.688 23 N CB -0.793 37.690 38.487 -0.007 0.000 0.882 23 N HN 0.543 nan 8.380 nan 0.000 0.548 24 R N -1.702 118.783 120.500 -0.025 0.000 2.739 24 R HA 0.531 4.871 4.340 0.000 0.000 0.266 24 R C -1.750 174.512 176.300 -0.064 0.000 1.044 24 R CA -1.147 54.929 56.100 -0.041 0.000 0.885 24 R CB 0.608 30.886 30.300 -0.036 0.000 1.260 24 R HN 0.039 nan 8.270 nan 0.000 0.477 25 L N 2.312 123.471 121.223 -0.105 0.000 2.305 25 L HA 0.515 4.855 4.340 0.000 0.000 0.281 25 L C -1.268 175.448 176.870 -0.256 0.000 1.085 25 L CA -0.195 54.536 54.840 -0.182 0.000 0.813 25 L CB 1.061 42.974 42.059 -0.243 0.000 1.157 25 L HN 0.636 nan 8.230 nan 0.000 0.436 26 L N 6.176 127.268 121.223 -0.218 0.000 2.376 26 L HA 0.452 4.792 4.340 0.000 0.000 0.275 26 L C -0.531 176.280 176.870 -0.097 0.000 0.987 26 L CA -0.395 54.350 54.840 -0.157 0.000 0.828 26 L CB 1.390 43.434 42.059 -0.024 0.000 1.249 26 L HN 0.539 nan 8.230 nan 0.000 0.409 27 F N 2.028 122.026 119.950 0.082 0.000 2.368 27 F HA 0.396 4.923 4.527 0.000 0.000 0.308 27 F C 0.867 176.722 175.800 0.091 0.000 1.198 27 F CA -0.050 57.993 58.000 0.072 0.000 1.130 27 F CB 1.171 40.197 39.000 0.044 0.000 1.300 27 F HN 0.598 nan 8.300 nan 0.000 0.537 28 E N -1.085 119.300 120.200 0.307 0.000 1.616 28 E HA 0.446 4.796 4.350 0.000 0.000 0.166 28 E C -1.816 174.881 176.600 0.161 0.000 1.791 28 E CA -0.986 55.540 56.400 0.209 0.000 1.091 28 E CB 1.634 31.448 29.700 0.190 0.000 1.718 28 E HN 0.625 nan 8.360 nan 0.000 0.657 29 C N -0.396 118.994 119.300 0.150 0.000 3.239 29 C HA 0.704 5.164 4.460 0.000 0.000 0.317 29 C C -1.086 173.925 174.990 0.036 0.000 1.310 29 C CA -0.469 58.629 59.018 0.133 0.000 1.371 29 C CB 1.634 29.423 27.740 0.082 0.000 1.714 29 C HN 0.774 nan 8.230 nan 0.000 0.473 30 R N 2.450 122.929 120.500 -0.034 0.000 2.816 30 R HA 0.318 4.658 4.340 0.000 0.000 0.382 30 R C 0.280 176.541 176.300 -0.065 0.000 1.140 30 R CA 0.022 56.038 56.100 -0.141 0.000 1.050 30 R CB 0.794 30.854 30.300 -0.401 0.000 1.396 30 R HN 0.893 nan 8.270 nan 0.000 0.583 31 T N -1.953 112.596 114.554 -0.008 0.000 3.449 31 T HA 0.018 4.368 4.350 0.000 0.000 0.268 31 T C 1.347 176.058 174.700 0.018 0.000 0.996 31 T CA 0.260 62.362 62.100 0.003 0.000 1.125 31 T CB -0.205 68.672 68.868 0.014 0.000 1.172 31 T HN 0.467 nan 8.240 nan 0.000 0.430 32 C N 1.096 120.423 119.300 0.044 0.000 1.852 32 C HA 0.773 5.233 4.460 0.000 0.000 0.078 32 C C 1.603 176.633 174.990 0.067 0.000 2.701 32 C CA 0.147 59.201 59.018 0.061 0.000 1.837 32 C CB 0.027 27.824 27.740 0.095 0.000 2.595 32 C HN 0.364 nan 8.230 nan 0.000 0.275 33 S N -1.911 113.851 115.700 0.104 0.000 2.800 33 S HA 0.204 4.674 4.470 0.000 0.000 0.266 33 S C -0.175 174.524 174.600 0.164 0.000 1.029 33 S CA -0.422 57.838 58.200 0.099 0.000 1.302 33 S CB -0.572 62.663 63.200 0.059 0.000 1.212 33 S HN 0.701 nan 8.310 nan 0.000 0.683 34 Y N 2.631 122.958 120.300 0.045 0.000 2.812 34 Y HA 0.168 4.718 4.550 0.000 0.000 0.348 34 Y C -0.596 175.346 175.900 0.070 0.000 1.274 34 Y CA 0.561 58.696 58.100 0.058 0.000 1.489 34 Y CB 0.418 38.920 38.460 0.069 0.000 1.348 34 Y HN 0.001 nan 8.280 nan 0.000 0.646 35 V N 5.439 125.766 119.914 0.689 0.000 2.739 35 V HA 0.169 4.289 4.120 0.000 0.000 0.293 35 V C -1.204 175.145 176.094 0.426 0.000 1.199 35 V CA -0.872 61.704 62.300 0.460 0.000 0.931 35 V CB 1.644 33.585 31.823 0.196 0.000 1.052 35 V HN 0.768 nan 8.190 nan 0.000 0.441 36 E N 3.608 124.108 120.200 0.500 0.000 2.227 36 E HA 0.649 4.999 4.350 0.000 0.000 0.268 36 E C -0.218 176.490 176.600 0.180 0.000 0.907 36 E CA -0.902 55.724 56.400 0.377 0.000 0.786 36 E CB 2.342 32.364 29.700 0.536 0.000 1.191 36 E HN 0.763 nan 8.360 nan 0.000 0.411 37 E N 1.652 121.912 120.200 0.099 0.000 2.447 37 E HA 0.177 4.527 4.350 0.000 0.000 0.259 37 E C -0.420 176.147 176.600 -0.055 0.000 1.196 37 E CA -0.562 55.840 56.400 0.004 0.000 0.995 37 E CB 0.392 30.099 29.700 0.012 0.000 0.974 37 E HN 0.566 nan 8.360 nan 0.000 0.465 38 A N 1.028 123.750 122.820 -0.163 0.000 2.440 38 A HA 0.341 4.661 4.320 0.000 0.000 0.251 38 A C 1.066 178.636 177.584 -0.023 0.000 1.089 38 A CA 0.172 52.051 52.037 -0.262 0.000 0.779 38 A CB 0.623 19.458 19.000 -0.276 0.000 1.022 38 A HN 0.755 nan 8.150 nan 0.000 0.492 39 G N 0.957 109.836 108.800 0.130 0.000 2.394 39 G HA2 0.252 4.212 3.960 0.000 0.000 0.214 39 G HA3 0.252 4.212 3.960 0.000 0.000 0.214 39 G C 0.753 175.713 174.900 0.100 0.000 1.176 39 G CA 1.328 46.525 45.100 0.162 0.000 0.786 39 G HN 1.705 nan 8.290 nan 0.000 0.533 40 S N -1.000 114.766 115.700 0.111 0.000 2.570 40 S HA 0.533 5.003 4.470 0.000 0.000 0.270 40 S C -2.260 172.379 174.600 0.065 0.000 1.149 40 S CA -0.556 57.687 58.200 0.072 0.000 0.837 40 S CB 1.977 65.222 63.200 0.076 0.000 1.124 40 S HN -0.031 nan 8.310 nan 0.000 0.465 41 P HA 0.081 nan 4.420 nan 0.000 0.230 41 P C 0.409 177.751 177.300 0.070 0.000 1.158 41 P CA 0.221 63.340 63.100 0.033 0.000 0.769 41 P CB -0.190 31.522 31.700 0.021 0.000 0.807 42 L N 0.855 122.134 121.223 0.094 0.000 2.385 42 L HA 0.062 4.402 4.340 0.000 0.000 0.281 42 L C 1.125 178.103 176.870 0.180 0.000 1.106 42 L CA 0.276 55.183 54.840 0.112 0.000 0.856 42 L CB 0.549 42.658 42.059 0.083 0.000 1.186 42 L HN -0.303 nan 8.230 nan 0.000 0.453 43 V N 5.465 125.497 119.914 0.196 0.000 2.581 43 V HA 0.111 4.231 4.120 0.000 0.000 0.240 43 V C -0.123 176.145 176.094 0.290 0.000 1.054 43 V CA 0.293 62.751 62.300 0.264 0.000 1.076 43 V CB -0.448 31.523 31.823 0.246 0.000 0.748 43 V HN 0.735 nan 8.190 nan 0.000 0.474 44 Y N 0.938 121.298 120.300 0.100 0.000 2.512 44 Y HA 0.738 5.288 4.550 0.000 0.000 0.348 44 Y C -0.486 175.462 175.900 0.081 0.000 0.990 44 Y CA -1.814 56.338 58.100 0.088 0.000 1.033 44 Y CB 1.560 40.063 38.460 0.072 0.000 1.259 44 Y HN 0.111 nan 8.280 nan 0.000 0.461 45 R N 3.293 123.367 120.500 -0.711 0.000 2.604 45 R HA 0.292 4.632 4.340 0.000 0.000 0.281 45 R C -1.049 174.776 176.300 -0.793 0.000 1.020 45 R CA -0.417 55.312 56.100 -0.620 0.000 0.899 45 R CB 1.100 31.262 30.300 -0.230 0.000 1.205 45 R HN 0.954 nan 8.270 nan 0.000 0.450 46 H N 2.334 121.018 119.070 -0.645 0.000 2.393 46 H HA 0.282 4.838 4.556 0.000 0.000 0.307 46 H C -0.737 174.504 175.328 -0.146 0.000 1.038 46 H CA 1.466 57.316 56.048 -0.329 0.000 1.351 46 H CB 0.420 30.093 29.762 -0.149 0.000 1.464 46 H HN 0.760 nan 8.280 nan 0.000 0.575 47 E N -0.164 119.934 120.200 -0.169 0.000 5.642 47 E HA -0.172 4.178 4.350 0.000 0.000 0.186 47 E C 0.176 176.616 176.600 -0.266 0.000 1.588 47 E CA 0.326 56.619 56.400 -0.177 0.000 1.263 47 E CB -0.762 28.852 29.700 -0.145 0.000 1.005 47 E HN 0.496 nan 8.360 nan 0.000 0.322 48 L N 3.689 124.808 121.223 -0.173 0.000 2.056 48 L HA 0.129 4.470 4.340 0.000 0.000 0.202 48 L C 1.454 178.265 176.870 -0.098 0.000 1.086 48 L CA 0.726 55.478 54.840 -0.146 0.000 0.758 48 L CB -0.061 41.973 42.059 -0.041 0.000 0.912 48 L HN 0.498 nan 8.230 nan 0.000 0.446 49 I N 1.037 121.571 120.570 -0.060 0.000 2.311 49 I HA 0.041 4.211 4.170 0.000 0.000 0.297 49 I C 0.018 176.106 176.117 -0.048 0.000 1.131 49 I CA -0.176 61.098 61.300 -0.043 0.000 1.289 49 I CB 0.321 38.308 38.000 -0.023 0.000 1.446 49 I HN 0.192 nan 8.210 nan 0.000 0.524 50 T N 4.606 119.126 114.554 -0.056 0.000 2.816 50 T HA 0.208 4.558 4.350 0.000 0.000 0.282 50 T C 0.712 175.395 174.700 -0.030 0.000 0.993 50 T CA -0.268 61.801 62.100 -0.052 0.000 0.994 50 T CB 1.091 69.920 68.868 -0.065 0.000 1.025 50 T HN 0.534 nan 8.240 nan 0.000 0.529 51 N N -0.617 118.070 118.700 -0.022 0.000 1.986 51 N HA 0.182 4.922 4.740 0.000 0.000 0.227 51 N C -0.256 175.257 175.510 0.004 0.000 1.387 51 N CA -0.208 52.843 53.050 0.003 0.000 0.810 51 N CB 0.340 38.837 38.487 0.017 0.000 1.140 51 N HN 0.681 nan 8.380 nan 0.000 0.504 52 I N -1.441 119.118 120.570 -0.018 0.000 2.322 52 I HA 0.668 4.838 4.170 0.000 0.000 0.292 52 I C 0.873 176.969 176.117 -0.035 0.000 1.060 52 I CA 0.063 61.351 61.300 -0.020 0.000 1.309 52 I CB 0.297 38.279 38.000 -0.030 0.000 1.415 52 I HN 0.134 nan 8.210 nan 0.000 0.492 53 G N 3.809 112.590 108.800 -0.032 0.000 2.318 53 G HA2 -0.195 3.765 3.960 0.000 0.000 0.172 53 G HA3 -0.195 3.765 3.960 0.000 0.000 0.172 53 G C 0.525 175.364 174.900 -0.102 0.000 1.002 53 G CA -0.048 45.011 45.100 -0.068 0.000 0.697 53 G HN 0.676 nan 8.290 nan 0.000 0.483 54 E N 0.158 120.329 120.200 -0.048 0.000 2.394 54 E HA -0.040 4.310 4.350 0.000 0.000 0.202 54 E C 0.550 177.060 176.600 -0.150 0.000 1.029 54 E CA 1.355 57.711 56.400 -0.074 0.000 0.855 54 E CB -0.086 29.745 29.700 0.219 0.000 0.770 54 E HN 0.394 nan 8.360 nan 0.000 0.527 55 T N -0.342 114.173 114.554 -0.066 0.000 4.519 55 T HA 0.254 4.604 4.350 0.000 0.000 0.261 55 T C -0.468 174.204 174.700 -0.047 0.000 0.931 55 T CA -0.162 61.909 62.100 -0.049 0.000 1.158 55 T CB 0.560 69.598 68.868 0.282 0.000 0.926 55 T HN 0.184 nan 8.240 nan 0.000 0.504 56 A N 0.908 123.655 122.820 -0.123 0.000 2.555 56 A HA 0.556 4.876 4.320 0.000 0.000 0.233 56 A C 1.294 178.846 177.584 -0.054 0.000 1.060 56 A CA 0.765 52.754 52.037 -0.080 0.000 0.759 56 A CB -0.600 18.337 19.000 -0.105 0.000 0.995 56 A HN 1.539 nan 8.150 nan 0.000 0.506 57 G N 0.112 108.903 108.800 -0.016 0.000 2.628 57 G HA2 0.071 4.031 3.960 0.000 0.000 0.259 57 G HA3 0.071 4.031 3.960 0.000 0.000 0.259 57 G C -0.123 174.805 174.900 0.047 0.000 0.091 57 G CA 0.189 45.295 45.100 0.009 0.000 1.170 57 G HN 1.714 nan 8.290 nan 0.000 0.558 58 V N 5.012 124.972 119.914 0.077 0.000 2.666 58 V HA 0.156 4.276 4.120 0.000 0.000 0.306 58 V C 1.052 177.199 176.094 0.089 0.000 1.156 58 V CA -0.461 61.913 62.300 0.123 0.000 1.274 58 V CB 0.561 32.483 31.823 0.164 0.000 1.536 58 V HN 0.793 nan 8.190 nan 0.000 0.640 59 V N 1.000 120.953 119.914 0.066 0.000 3.103 59 V HA -0.197 3.923 4.120 0.000 0.000 0.292 59 V C 1.892 178.019 176.094 0.055 0.000 1.269 59 V CA 0.723 63.054 62.300 0.051 0.000 1.370 59 V CB 0.302 32.149 31.823 0.041 0.000 0.945 59 V HN 0.822 nan 8.190 nan 0.000 0.521 60 Q N 1.199 121.027 119.800 0.046 0.000 2.500 60 Q HA -0.116 4.224 4.340 0.000 0.000 0.213 60 Q C 1.223 177.249 176.000 0.042 0.000 0.974 60 Q CA 1.514 57.344 55.803 0.045 0.000 0.918 60 Q CB -0.086 28.674 28.738 0.037 0.000 0.980 60 Q HN 0.833 nan 8.270 nan 0.000 0.505 61 D N -0.394 120.030 120.400 0.041 0.000 2.339 61 D HA -0.004 4.636 4.640 0.000 0.000 0.217 61 D C 0.890 177.217 176.300 0.044 0.000 1.050 61 D CA 0.007 54.030 54.000 0.037 0.000 0.856 61 D CB 0.153 40.971 40.800 0.031 0.000 0.922 61 D HN 0.367 nan 8.370 nan 0.000 0.518 62 I N 0.879 121.482 120.570 0.056 0.000 3.492 62 I HA -0.062 4.108 4.170 0.000 0.000 0.305 62 I C 1.387 177.536 176.117 0.055 0.000 1.256 62 I CA 0.382 61.723 61.300 0.069 0.000 1.244 62 I CB -0.044 38.014 38.000 0.097 0.000 1.001 62 I HN -0.086 nan 8.210 nan 0.000 0.536 63 G N -0.636 108.191 108.800 0.046 0.000 2.728 63 G HA2 -0.090 3.870 3.960 0.000 0.000 0.203 63 G HA3 -0.090 3.870 3.960 0.000 0.000 0.203 63 G C 1.349 176.271 174.900 0.037 0.000 1.073 63 G CA 0.541 45.666 45.100 0.042 0.000 0.778 63 G HN 0.478 nan 8.290 nan 0.000 0.553 64 S N 0.108 115.828 115.700 0.034 0.000 2.607 64 S HA 0.050 4.521 4.470 0.000 0.000 0.224 64 S C 0.485 175.101 174.600 0.027 0.000 0.969 64 S CA 0.120 58.337 58.200 0.028 0.000 0.927 64 S CB 0.108 63.324 63.200 0.025 0.000 0.772 64 S HN 0.240 nan 8.310 nan 0.000 0.533 65 D N 3.169 123.587 120.400 0.031 0.000 2.411 65 D HA 0.187 4.827 4.640 0.000 0.000 0.225 65 D C -1.275 175.042 176.300 0.027 0.000 1.156 65 D CA -1.937 52.080 54.000 0.028 0.000 0.874 65 D CB 1.633 42.454 40.800 0.035 0.000 1.034 65 D HN 0.115 nan 8.370 nan 0.000 0.502 66 P HA -0.188 nan 4.420 nan 0.000 0.218 66 P C 1.361 178.671 177.300 0.017 0.000 1.148 66 P CA 1.172 64.285 63.100 0.021 0.000 0.822 66 P CB -0.173 31.537 31.700 0.016 0.000 0.784 67 T N -2.632 111.928 114.554 0.011 0.000 2.946 67 T HA -0.084 4.266 4.350 0.000 0.000 0.271 67 T C 1.010 175.707 174.700 -0.005 0.000 1.104 67 T CA 0.533 62.634 62.100 0.001 0.000 1.114 67 T CB -0.935 67.930 68.868 -0.004 0.000 0.867 67 T HN 0.005 nan 8.240 nan 0.000 0.513 68 L N 2.121 123.349 121.223 0.008 0.000 2.439 68 L HA 0.497 4.837 4.340 0.000 0.000 0.259 68 L C -1.943 174.936 176.870 0.015 0.000 1.129 68 L CA -2.558 52.282 54.840 -0.000 0.000 0.803 68 L CB 0.761 42.835 42.059 0.025 0.000 1.161 68 L HN 0.064 nan 8.230 nan 0.000 0.462 69 P HA 0.399 nan 4.420 nan 0.000 0.290 69 P C -1.471 176.043 177.300 0.358 0.000 1.283 69 P CA -0.806 62.373 63.100 0.131 0.000 0.869 69 P CB 1.627 33.313 31.700 -0.024 0.000 1.100 70 R N 0.784 121.460 120.500 0.293 0.000 2.668 70 R HA 0.673 5.013 4.340 0.000 0.000 0.279 70 R C 0.176 176.523 176.300 0.079 0.000 0.976 70 R CA -0.638 55.571 56.100 0.181 0.000 0.978 70 R CB 1.441 31.802 30.300 0.101 0.000 1.133 70 R HN 0.680 nan 8.270 nan 0.000 0.484 71 S N -1.071 114.590 115.700 -0.064 0.000 2.570 71 S HA 0.271 4.741 4.470 0.000 0.000 0.286 71 S C -0.230 174.356 174.600 -0.024 0.000 1.099 71 S CA -0.903 57.217 58.200 -0.133 0.000 0.913 71 S CB 2.055 65.048 63.200 -0.345 0.000 1.085 71 S HN 0.622 nan 8.310 nan 0.000 0.480 72 D N 0.658 121.049 120.400 -0.014 0.000 2.722 72 D HA 0.180 4.820 4.640 0.000 0.000 0.239 72 D C 0.223 176.519 176.300 -0.008 0.000 1.249 72 D CA -0.469 53.532 54.000 0.000 0.000 0.830 72 D CB 0.009 40.812 40.800 0.005 0.000 1.025 72 D HN 0.406 nan 8.370 nan 0.000 0.486 73 R N 0.410 120.902 120.500 -0.013 0.000 2.602 73 R HA 0.456 4.796 4.340 0.000 0.000 0.237 73 R C 0.344 176.614 176.300 -0.050 0.000 1.219 73 R CA -0.757 55.319 56.100 -0.040 0.000 1.121 73 R CB 0.832 31.080 30.300 -0.086 0.000 1.408 73 R HN 0.262 nan 8.270 nan 0.000 0.559 74 E N -0.016 120.109 120.200 -0.126 0.000 2.234 74 E HA 0.286 4.637 4.350 0.000 0.000 0.266 74 E C -0.376 175.901 176.600 -0.538 0.000 0.877 74 E CA -0.991 55.288 56.400 -0.200 0.000 0.758 74 E CB 1.161 30.823 29.700 -0.063 0.000 1.170 74 E HN 0.647 nan 8.360 nan 0.000 0.415 75 C N 1.908 120.814 119.300 -0.658 0.000 2.837 75 C HA 0.082 4.542 4.460 0.000 0.000 0.381 75 C C -1.094 173.375 174.990 -0.868 0.000 1.298 75 C CA -0.901 57.474 59.018 -1.073 0.000 2.083 75 C CB -0.588 26.830 27.740 -0.536 0.000 2.664 75 C HN 0.720 nan 8.230 nan 0.000 0.736 76 P HA 0.007 nan 4.420 nan 0.000 0.226 76 P C 0.722 177.740 177.300 -0.470 0.000 1.153 76 P CA 1.547 64.363 63.100 -0.474 0.000 0.777 76 P CB 0.064 31.626 31.700 -0.230 0.000 0.794 77 K N -1.998 118.109 120.400 -0.488 0.000 2.834 77 K HA 0.073 4.393 4.320 0.000 0.000 0.226 77 K C 1.683 178.094 176.600 -0.314 0.000 1.764 77 K CA 0.591 56.645 56.287 -0.389 0.000 1.093 77 K CB -0.913 31.405 32.500 -0.303 0.000 2.090 77 K HN 0.010 nan 8.250 nan 0.000 0.450 78 C N 3.162 122.334 119.300 -0.213 0.000 2.434 78 C HA -0.007 4.453 4.460 0.000 0.000 0.298 78 C C 0.752 175.724 174.990 -0.031 0.000 1.495 78 C CA 0.316 59.277 59.018 -0.095 0.000 1.756 78 C CB -1.944 25.756 27.740 -0.066 0.000 1.647 78 C HN 0.542 nan 8.230 nan 0.000 0.579 79 H N 0.458 119.442 119.070 -0.142 0.000 2.806 79 H HA -0.157 4.399 4.556 0.000 0.000 0.303 79 H C 1.123 176.387 175.328 -0.107 0.000 1.089 79 H CA 1.238 57.204 56.048 -0.136 0.000 1.165 79 H CB -1.524 28.174 29.762 -0.106 0.000 1.350 79 H HN 0.704 nan 8.280 nan 0.000 0.373 80 S N -0.573 115.120 115.700 -0.011 0.000 2.632 80 S HA 0.337 4.807 4.470 0.000 0.000 0.254 80 S C 1.437 176.031 174.600 -0.010 0.000 1.291 80 S CA -0.208 57.991 58.200 -0.002 0.000 0.974 80 S CB 0.893 64.093 63.200 -0.001 0.000 1.016 80 S HN 0.423 nan 8.310 nan 0.000 0.579 81 R N 0.145 120.648 120.500 0.005 0.000 2.599 81 R HA 0.237 4.577 4.340 0.000 0.000 0.451 81 R C -0.996 175.320 176.300 0.026 0.000 0.988 81 R CA 0.035 56.140 56.100 0.009 0.000 1.085 81 R CB 0.594 30.897 30.300 0.005 0.000 1.452 81 R HN 0.496 nan 8.270 nan 0.000 0.596 82 E N 1.517 121.742 120.200 0.041 0.000 2.267 82 E HA 0.282 4.633 4.350 0.000 0.000 0.248 82 E C -1.041 175.612 176.600 0.089 0.000 0.899 82 E CA -0.522 55.910 56.400 0.055 0.000 0.764 82 E CB 1.345 31.072 29.700 0.045 0.000 1.227 82 E HN 0.144 nan 8.360 nan 0.000 0.421 83 N N 1.606 120.368 118.700 0.103 0.000 2.238 83 N HA 0.296 5.036 4.740 0.000 0.000 0.302 83 N C -1.261 174.314 175.510 0.108 0.000 1.072 83 N CA -0.545 52.595 53.050 0.150 0.000 0.792 83 N CB 2.939 41.582 38.487 0.260 0.000 1.425 83 N HN 0.170 nan 8.380 nan 0.000 0.478 84 V N 3.907 123.877 119.914 0.093 0.000 2.340 84 V HA 0.477 4.597 4.120 0.000 0.000 0.277 84 V C -0.774 175.304 176.094 -0.027 0.000 1.017 84 V CA -0.709 61.645 62.300 0.090 0.000 0.820 84 V CB -0.631 31.211 31.823 0.033 0.000 1.028 84 V HN 0.590 nan 8.190 nan 0.000 0.436 85 F N 5.998 125.706 119.950 -0.404 0.000 2.380 85 F HA 0.957 5.484 4.527 0.000 0.000 0.319 85 F C -0.399 175.125 175.800 -0.460 0.000 1.113 85 F CA -0.802 56.784 58.000 -0.690 0.000 1.056 85 F CB 1.138 39.508 39.000 -1.050 0.000 1.289 85 F HN 0.480 nan 8.300 nan 0.000 0.515 86 F N -1.358 118.452 119.950 -0.233 0.000 3.360 86 F HA 0.597 5.124 4.527 0.000 0.000 0.327 86 F C -1.494 174.115 175.800 -0.320 0.000 1.186 86 F CA -1.964 55.839 58.000 -0.328 0.000 0.903 86 F CB 0.577 39.442 39.000 -0.225 0.000 1.533 86 F HN 0.545 nan 8.300 nan 0.000 0.515 87 Q N -0.254 119.536 119.800 -0.016 0.000 2.445 87 Q HA 0.489 4.830 4.340 0.000 0.000 0.281 87 Q C -0.790 174.882 176.000 -0.546 0.000 1.101 87 Q CA -1.348 54.301 55.803 -0.256 0.000 0.833 87 Q CB 2.242 30.856 28.738 -0.207 0.000 1.416 87 Q HN 0.777 nan 8.270 nan 0.000 0.451 88 S N 1.152 116.490 115.700 -0.605 0.000 2.811 88 S HA -0.087 4.383 4.470 0.000 0.000 0.325 88 S C 0.774 175.117 174.600 -0.429 0.000 1.224 88 S CA 0.072 57.912 58.200 -0.599 0.000 1.125 88 S CB 0.264 63.251 63.200 -0.354 0.000 0.867 88 S HN 0.453 nan 8.310 nan 0.000 0.512 89 Q N 2.849 122.371 119.800 -0.463 0.000 2.488 89 Q HA -0.045 4.295 4.340 0.000 0.000 0.211 89 Q C 0.806 176.668 176.000 -0.230 0.000 0.967 89 Q CA 0.491 56.081 55.803 -0.355 0.000 0.926 89 Q CB -0.138 28.372 28.738 -0.379 0.000 0.992 89 Q HN 0.809 nan 8.270 nan 0.000 0.506 90 Q N 2.041 121.721 119.800 -0.200 0.000 2.359 90 Q HA -0.004 4.336 4.340 0.000 0.000 0.249 90 Q C -0.534 175.393 176.000 -0.122 0.000 1.181 90 Q CA -0.250 55.471 55.803 -0.135 0.000 0.897 90 Q CB 0.334 29.008 28.738 -0.107 0.000 1.424 90 Q HN -0.075 nan 8.270 nan 0.000 0.478 91 R N 3.694 124.128 120.500 -0.111 0.000 2.808 91 R HA 0.023 4.364 4.340 0.000 0.000 0.248 91 R C -0.272 175.984 176.300 -0.073 0.000 1.539 91 R CA 0.360 56.403 56.100 -0.094 0.000 1.071 91 R CB -0.881 29.368 30.300 -0.085 0.000 1.172 91 R HN 0.493 nan 8.270 nan 0.000 0.579 92 R N 0.712 121.170 120.500 -0.071 0.000 2.744 92 R HA 0.213 4.553 4.340 0.000 0.000 0.279 92 R C 0.621 176.892 176.300 -0.047 0.000 0.977 92 R CA -0.650 55.418 56.100 -0.054 0.000 0.906 92 R CB 1.549 31.819 30.300 -0.051 0.000 1.197 92 R HN 0.171 nan 8.270 nan 0.000 0.463 93 K N 1.447 121.825 120.400 -0.037 0.000 1.973 93 K HA -0.171 4.149 4.320 0.000 0.000 0.212 93 K C 0.943 177.527 176.600 -0.027 0.000 1.047 93 K CA 2.064 58.333 56.287 -0.031 0.000 0.937 93 K CB -0.067 32.419 32.500 -0.023 0.000 0.721 93 K HN 0.706 nan 8.250 nan 0.000 0.440 94 D N 1.073 121.460 120.400 -0.022 0.000 2.265 94 D HA -0.108 4.532 4.640 0.000 0.000 0.208 94 D C 0.293 176.583 176.300 -0.015 0.000 0.977 94 D CA 0.709 54.699 54.000 -0.016 0.000 0.871 94 D CB -0.975 39.818 40.800 -0.012 0.000 0.925 94 D HN 0.069 nan 8.370 nan 0.000 0.485 95 T N 1.354 115.893 114.554 -0.025 0.000 2.882 95 T HA 0.063 4.413 4.350 0.000 0.000 0.330 95 T C 0.899 175.590 174.700 -0.014 0.000 1.075 95 T CA 0.575 62.659 62.100 -0.027 0.000 1.129 95 T CB 0.652 69.488 68.868 -0.053 0.000 1.071 95 T HN 0.389 nan 8.240 nan 0.000 0.531 96 S N 1.496 117.197 115.700 0.002 0.000 2.713 96 S HA 0.540 5.010 4.470 0.000 0.000 0.277 96 S C 0.265 174.874 174.600 0.015 0.000 1.168 96 S CA -1.044 57.167 58.200 0.020 0.000 0.994 96 S CB 0.770 63.999 63.200 0.048 0.000 1.054 96 S HN 0.643 nan 8.310 nan 0.000 0.555 97 M N 1.533 121.153 119.600 0.033 0.000 3.043 97 M HA 0.306 4.786 4.480 0.000 0.000 0.309 97 M C -1.182 175.164 176.300 0.076 0.000 1.202 97 M CA -0.311 55.007 55.300 0.029 0.000 0.869 97 M CB 0.692 33.301 32.600 0.015 0.000 1.327 97 M HN 0.355 nan 8.290 nan 0.000 0.524 98 V N 1.217 121.215 119.914 0.141 0.000 2.785 98 V HA 0.415 4.535 4.120 0.000 0.000 0.300 98 V C 0.292 176.575 176.094 0.314 0.000 1.062 98 V CA -0.754 61.683 62.300 0.229 0.000 1.029 98 V CB 1.579 33.570 31.823 0.281 0.000 1.024 98 V HN 0.409 nan 8.190 nan 0.000 0.477 99 L N 2.740 124.146 121.223 0.304 0.000 2.325 99 L HA 0.543 4.883 4.340 0.000 0.000 0.279 99 L C -1.060 176.047 176.870 0.395 0.000 1.054 99 L CA -0.262 54.714 54.840 0.227 0.000 0.804 99 L CB 0.826 42.875 42.059 -0.016 0.000 1.200 99 L HN 0.411 nan 8.230 nan 0.000 0.436 100 F N 2.164 122.018 119.950 -0.159 0.000 2.403 100 F HA 0.525 5.052 4.527 0.000 0.000 0.355 100 F C -0.109 175.432 175.800 -0.431 0.000 1.119 100 F CA -1.019 56.926 58.000 -0.091 0.000 1.007 100 F CB 0.988 40.121 39.000 0.222 0.000 1.194 100 F HN 0.124 nan 8.300 nan 0.000 0.443 101 F N 1.769 121.453 119.950 -0.443 0.000 2.411 101 F HA 0.809 5.336 4.527 0.000 0.000 0.324 101 F C -0.031 175.565 175.800 -0.339 0.000 1.086 101 F CA -1.563 56.121 58.000 -0.528 0.000 1.028 101 F CB 0.978 39.408 39.000 -0.950 0.000 1.284 101 F HN -0.004 nan 8.300 nan 0.000 0.501 102 V N 0.626 120.581 119.914 0.069 0.000 2.777 102 V HA 0.216 4.336 4.120 0.000 0.000 0.306 102 V C -0.884 175.321 176.094 0.186 0.000 1.112 102 V CA -1.118 61.253 62.300 0.119 0.000 0.917 102 V CB 1.875 33.700 31.823 0.004 0.000 1.018 102 V HN 1.026 nan 8.190 nan 0.000 0.426 103 C N 5.265 124.695 119.300 0.215 0.000 2.536 103 C HA 0.439 4.899 4.460 0.000 0.000 0.396 103 C C 1.727 176.775 174.990 0.098 0.000 1.279 103 C CA -0.286 58.823 59.018 0.152 0.000 2.148 103 C CB -0.235 27.573 27.740 0.113 0.000 2.584 103 C HN 0.894 nan 8.230 nan 0.000 0.579 104 L N 3.780 125.048 121.223 0.075 0.000 2.558 104 L HA 0.161 4.501 4.340 0.000 0.000 0.225 104 L C 1.258 178.155 176.870 0.045 0.000 1.128 104 L CA 0.553 55.427 54.840 0.057 0.000 0.868 104 L CB -0.440 41.649 42.059 0.050 0.000 1.006 104 L HN 0.652 nan 8.230 nan 0.000 0.454 105 S N -0.606 115.119 115.700 0.042 0.000 2.384 105 S HA 0.264 4.734 4.470 0.000 0.000 0.227 105 S C 0.319 174.934 174.600 0.025 0.000 1.257 105 S CA -0.076 58.141 58.200 0.028 0.000 1.249 105 S CB 0.514 63.725 63.200 0.019 0.000 1.018 105 S HN 0.606 nan 8.310 nan 0.000 0.478 106 C N -1.266 118.057 119.300 0.038 0.000 5.865 106 C HA 0.179 4.639 4.460 0.000 0.000 0.269 106 C C 0.160 175.192 174.990 0.069 0.000 0.568 106 C CA 0.530 59.572 59.018 0.039 0.000 2.352 106 C CB -0.766 26.987 27.740 0.022 0.000 1.709 106 C HN 0.575 nan 8.230 nan 0.000 0.316 107 S N 1.263 117.020 115.700 0.097 0.000 4.035 107 S HA -0.068 4.402 4.470 0.000 0.000 0.339 107 S C -0.549 174.149 174.600 0.165 0.000 1.040 107 S CA 1.065 59.332 58.200 0.112 0.000 0.972 107 S CB -2.035 61.215 63.200 0.085 0.000 0.855 107 S HN 1.271 nan 8.310 nan 0.000 0.496 108 H N 0.399 119.517 119.070 0.080 0.000 2.525 108 H HA 0.706 5.262 4.556 0.000 0.000 0.340 108 H C 0.294 175.727 175.328 0.176 0.000 1.168 108 H CA -0.628 55.477 56.048 0.096 0.000 1.247 108 H CB 0.605 30.397 29.762 0.050 0.000 1.568 108 H HN 0.336 nan 8.280 nan 0.000 0.536 109 I N 5.771 126.024 120.570 -0.529 0.000 2.661 109 I HA 0.145 4.315 4.170 0.000 0.000 0.292 109 I C -0.628 175.362 176.117 -0.212 0.000 1.189 109 I CA -0.430 60.728 61.300 -0.236 0.000 1.123 109 I CB -0.601 37.312 38.000 -0.145 0.000 1.709 109 I HN 0.308 nan 8.210 nan 0.000 0.566 110 F N 1.135 120.960 119.950 -0.209 0.000 2.384 110 F HA 0.671 5.198 4.527 0.000 0.000 0.338 110 F C 0.380 176.141 175.800 -0.065 0.000 1.103 110 F CA -0.443 57.476 58.000 -0.135 0.000 1.157 110 F CB 0.545 39.494 39.000 -0.084 0.000 1.167 110 F HN -0.021 nan 8.300 nan 0.000 0.529 111 T N 1.128 115.586 114.554 -0.160 0.000 2.897 111 T HA 0.193 4.543 4.350 0.000 0.000 0.278 111 T C 0.327 175.008 174.700 -0.032 0.000 0.981 111 T CA -0.663 61.309 62.100 -0.214 0.000 0.973 111 T CB 1.552 70.187 68.868 -0.388 0.000 1.092 111 T HN 0.724 nan 8.240 nan 0.000 0.543 112 S N 0.344 116.125 115.700 0.134 0.000 2.561 112 S HA 0.096 4.566 4.470 0.000 0.000 0.245 112 S C -0.033 174.628 174.600 0.102 0.000 1.001 112 S CA -0.488 57.818 58.200 0.176 0.000 1.002 112 S CB -0.530 62.903 63.200 0.388 0.000 0.805 112 S HN 0.488 nan 8.310 nan 0.000 0.458 113 D N 2.570 122.995 120.400 0.041 0.000 2.429 113 D HA 0.020 4.660 4.640 0.000 0.000 0.253 113 D C 0.559 176.879 176.300 0.034 0.000 1.294 113 D CA 0.345 54.365 54.000 0.033 0.000 1.063 113 D CB 0.572 41.370 40.800 -0.003 0.000 1.096 113 D HN 0.561 nan 8.370 nan 0.000 0.516 114 Q N 1.207 121.034 119.800 0.046 0.000 2.291 114 Q HA 0.006 4.346 4.340 0.000 0.000 0.211 114 Q C 0.986 177.003 176.000 0.028 0.000 0.925 114 Q CA 0.420 56.245 55.803 0.036 0.000 0.949 114 Q CB 0.467 29.231 28.738 0.042 0.000 1.015 114 Q HN 0.218 nan 8.270 nan 0.000 0.477 115 K N -0.149 120.266 120.400 0.025 0.000 2.477 115 K HA 0.099 4.419 4.320 0.000 0.000 0.208 115 K C -0.160 176.449 176.600 0.015 0.000 1.117 115 K CA -0.158 56.141 56.287 0.021 0.000 1.039 115 K CB 0.802 33.316 32.500 0.024 0.000 0.937 115 K HN 0.113 nan 8.250 nan 0.000 0.570 116 N N 2.564 121.272 118.700 0.013 0.000 2.701 116 N HA -0.213 4.527 4.740 0.000 0.000 0.250 116 N C -0.692 174.821 175.510 0.005 0.000 1.046 116 N CA 1.244 54.298 53.050 0.007 0.000 0.733 116 N CB -0.730 37.760 38.487 0.005 0.000 0.973 116 N HN 0.345 nan 8.380 nan 0.000 0.541 117 K N 0.000 120.405 120.400 0.008 0.000 2.780 117 K HA 0.000 4.320 4.320 0.000 0.000 0.191 117 K CA 0.000 56.292 56.287 0.009 0.000 0.838 117 K CB 0.000 32.510 32.500 0.016 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543