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 1kqs_1_S DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.532 121.932 120.400 -0.001 0.000 2.361 2 K HA 0.172 4.492 4.320 0.000 0.000 0.194 2 K C 0.057 176.657 176.600 -0.001 0.000 1.032 2 K CA -0.201 56.085 56.287 -0.001 0.000 1.048 2 K CB 0.098 32.598 32.500 -0.000 0.000 0.842 2 K HN 0.648 nan 8.250 nan 0.000 0.526 3 Q N 2.056 121.855 119.800 -0.001 0.000 2.281 3 Q HA 0.083 4.423 4.340 0.000 0.000 0.267 3 Q C -2.036 173.963 176.000 -0.002 0.000 1.053 3 Q CA -1.797 54.005 55.803 -0.001 0.000 0.905 3 Q CB 0.983 29.721 28.738 -0.001 0.000 1.195 3 Q HN -0.007 nan 8.270 nan 0.000 0.398 4 P HA -0.241 nan 4.420 nan 0.000 0.216 4 P C 0.376 177.674 177.300 -0.002 0.000 1.154 4 P CA 1.318 64.416 63.100 -0.002 0.000 0.865 4 P CB 0.319 32.018 31.700 -0.001 0.000 0.789 5 D N -0.857 119.542 120.400 -0.002 0.000 2.104 5 D HA -0.148 4.492 4.640 0.000 0.000 0.194 5 D C 1.851 178.150 176.300 -0.003 0.000 0.994 5 D CA 1.206 55.205 54.000 -0.002 0.000 0.830 5 D CB -0.367 40.432 40.800 -0.002 0.000 0.959 5 D HN 0.183 nan 8.370 nan 0.000 0.452 6 K N 0.009 120.408 120.400 -0.003 0.000 2.097 6 K HA -0.076 4.244 4.320 0.000 0.000 0.205 6 K C 2.157 178.754 176.600 -0.005 0.000 1.050 6 K CA 0.608 56.893 56.287 -0.003 0.000 0.938 6 K CB 0.047 32.545 32.500 -0.003 0.000 0.718 6 K HN 0.146 nan 8.250 nan 0.000 0.442 7 Q N 0.838 120.635 119.800 -0.005 0.000 2.020 7 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 7 Q C 2.129 178.125 176.000 -0.008 0.000 0.982 7 Q CA 1.565 57.365 55.803 -0.006 0.000 0.838 7 Q CB -0.172 28.563 28.738 -0.005 0.000 0.899 7 Q HN 0.323 nan 8.270 nan 0.000 0.423 8 R N 0.619 121.115 120.500 -0.006 0.000 2.081 8 R HA -0.123 4.217 4.340 0.000 0.000 0.235 8 R C 2.389 178.684 176.300 -0.009 0.000 1.131 8 R CA 1.349 57.445 56.100 -0.007 0.000 0.960 8 R CB -0.290 30.007 30.300 -0.006 0.000 0.856 8 R HN 0.182 nan 8.270 nan 0.000 0.436 9 K N 1.250 121.645 120.400 -0.008 0.000 2.020 9 K HA -0.184 4.136 4.320 0.000 0.000 0.212 9 K C 2.209 178.803 176.600 -0.011 0.000 1.050 9 K CA 2.231 58.513 56.287 -0.008 0.000 0.929 9 K CB -0.146 32.351 32.500 -0.006 0.000 0.714 9 K HN 0.201 nan 8.250 nan 0.000 0.443 10 S N 0.131 115.824 115.700 -0.011 0.000 2.419 10 S HA -0.193 4.277 4.470 0.000 0.000 0.233 10 S C 1.932 176.519 174.600 -0.022 0.000 1.016 10 S CA 1.182 59.373 58.200 -0.015 0.000 0.974 10 S CB -0.264 62.928 63.200 -0.014 0.000 0.786 10 S HN 0.444 nan 8.310 nan 0.000 0.492 11 Q N 0.378 120.166 119.800 -0.020 0.000 2.137 11 Q HA 0.167 4.507 4.340 0.000 0.000 0.198 11 Q C 2.432 178.416 176.000 -0.026 0.000 0.960 11 Q CA 0.701 56.489 55.803 -0.025 0.000 0.847 11 Q CB -0.054 28.673 28.738 -0.019 0.000 0.915 11 Q HN 0.528 nan 8.270 nan 0.000 0.448 12 R N 0.057 120.545 120.500 -0.020 0.000 2.200 12 R HA 0.073 4.413 4.340 0.000 0.000 0.208 12 R C 1.174 177.462 176.300 -0.020 0.000 1.033 12 R CA 0.558 56.647 56.100 -0.019 0.000 1.000 12 R CB 0.379 30.671 30.300 -0.013 0.000 0.906 12 R HN 0.044 nan 8.270 nan 0.000 0.462 13 R N -0.440 120.049 120.500 -0.020 0.000 2.472 13 R HA 0.284 4.624 4.340 0.000 0.000 0.279 13 R C -0.179 176.108 176.300 -0.021 0.000 0.953 13 R CA -0.211 55.879 56.100 -0.017 0.000 1.088 13 R CB 1.237 31.531 30.300 -0.011 0.000 1.197 13 R HN -0.028 nan 8.270 nan 0.000 0.536 14 A N 3.065 125.865 122.820 -0.035 0.000 2.520 14 A HA 0.226 4.546 4.320 0.000 0.000 0.245 14 A C -2.096 175.458 177.584 -0.051 0.000 1.072 14 A CA -0.917 51.089 52.037 -0.052 0.000 0.761 14 A CB -0.072 18.881 19.000 -0.077 0.000 1.004 14 A HN -0.048 nan 8.150 nan 0.000 0.499 15 P HA 0.050 nan 4.420 nan 0.000 0.269 15 P C 1.238 178.530 177.300 -0.013 0.000 1.217 15 P CA -0.400 62.714 63.100 0.023 0.000 0.783 15 P CB 0.419 32.198 31.700 0.132 0.000 0.898 16 L N 1.268 122.505 121.223 0.023 0.000 2.010 16 L HA -0.299 4.041 4.340 0.000 0.000 0.219 16 L C 2.558 179.364 176.870 -0.108 0.000 1.077 16 L CA 2.003 56.819 54.840 -0.041 0.000 0.773 16 L CB -0.979 41.075 42.059 -0.009 0.000 0.892 16 L HN 0.680 nan 8.230 nan 0.000 0.436 17 H N -0.553 118.464 119.070 -0.088 0.000 2.489 17 H HA -0.136 4.420 4.556 0.000 0.000 0.293 17 H C 1.503 176.844 175.328 0.022 0.000 1.066 17 H CA 1.352 57.397 56.048 -0.006 0.000 1.305 17 H CB -0.383 29.432 29.762 0.089 0.000 1.386 17 H HN 0.514 nan 8.280 nan 0.000 0.551 18 E N 0.607 120.434 120.200 -0.620 0.000 2.502 18 E HA 0.047 4.397 4.350 0.000 0.000 0.194 18 E C 1.733 178.203 176.600 -0.217 0.000 1.062 18 E CA -0.200 55.928 56.400 -0.452 0.000 0.867 18 E CB 0.269 29.708 29.700 -0.435 0.000 0.888 18 E HN 0.500 nan 8.360 nan 0.000 0.510 19 R N -0.309 120.053 120.500 -0.231 0.000 2.276 19 R HA 0.045 4.385 4.340 0.000 0.000 0.196 19 R C 1.553 177.764 176.300 -0.148 0.000 0.961 19 R CA 0.149 56.141 56.100 -0.179 0.000 1.024 19 R CB 0.089 30.277 30.300 -0.187 0.000 0.940 19 R HN 0.254 nan 8.270 nan 0.000 0.480 20 H N 2.239 121.280 119.070 -0.049 0.000 2.352 20 H HA -0.133 4.423 4.556 0.000 0.000 0.299 20 H C 1.811 177.119 175.328 -0.034 0.000 1.097 20 H CA 1.623 57.652 56.048 -0.032 0.000 1.311 20 H CB 0.088 29.837 29.762 -0.021 0.000 1.377 20 H HN 0.267 nan 8.280 nan 0.000 0.504 21 K N 1.006 121.453 120.400 0.078 0.000 2.442 21 K HA -0.116 4.204 4.320 0.000 0.000 0.198 21 K C 1.532 178.137 176.600 0.009 0.000 1.044 21 K CA 1.136 57.441 56.287 0.030 0.000 0.948 21 K CB -0.064 32.440 32.500 0.007 0.000 0.762 21 K HN 0.350 nan 8.250 nan 0.000 0.472 22 Q N 1.047 120.844 119.800 -0.004 0.000 2.424 22 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 22 Q C 1.042 177.040 176.000 -0.003 0.000 0.933 22 Q CA 0.654 56.450 55.803 -0.012 0.000 0.929 22 Q CB 0.704 29.425 28.738 -0.029 0.000 1.037 22 Q HN 0.351 nan 8.270 nan 0.000 0.511 23 V N -1.969 117.951 119.914 0.010 0.000 2.982 23 V HA 0.340 4.460 4.120 0.000 0.000 0.368 23 V C 0.041 176.145 176.094 0.018 0.000 1.350 23 V CA -0.521 61.788 62.300 0.014 0.000 1.251 23 V CB -0.329 31.506 31.823 0.021 0.000 1.284 23 V HN 0.058 nan 8.190 nan 0.000 0.533 24 R N 1.311 121.819 120.500 0.014 0.000 2.500 24 R HA 0.862 5.202 4.340 0.000 0.000 0.275 24 R C -0.091 176.212 176.300 0.005 0.000 1.051 24 R CA 0.408 56.513 56.100 0.009 0.000 1.088 24 R CB 1.745 32.049 30.300 0.007 0.000 1.063 24 R HN 0.567 nan 8.270 nan 0.000 0.511 25 A N 0.932 123.753 122.820 0.002 0.000 2.498 25 A HA 0.416 4.736 4.320 0.000 0.000 0.298 25 A C -0.532 177.055 177.584 0.005 0.000 1.075 25 A CA -0.628 51.411 52.037 0.004 0.000 0.714 25 A CB 1.893 20.895 19.000 0.004 0.000 1.299 25 A HN 0.556 nan 8.150 nan 0.000 0.407 26 T N 0.995 115.553 114.554 0.008 0.000 2.926 26 T HA 0.444 4.794 4.350 0.000 0.000 0.307 26 T C -0.033 174.675 174.700 0.014 0.000 1.059 26 T CA 0.240 62.347 62.100 0.011 0.000 1.122 26 T CB -0.418 68.458 68.868 0.013 0.000 0.972 26 T HN 0.394 nan 8.240 nan 0.000 0.545 27 L N 3.655 124.889 121.223 0.019 0.000 2.343 27 L HA 0.399 4.739 4.340 0.000 0.000 0.275 27 L C 1.131 178.021 176.870 0.032 0.000 1.056 27 L CA -0.905 53.952 54.840 0.028 0.000 0.804 27 L CB 1.554 43.637 42.059 0.041 0.000 1.203 27 L HN 0.798 nan 8.230 nan 0.000 0.440 28 S N 1.456 117.178 115.700 0.035 0.000 2.580 28 S HA 0.087 4.557 4.470 0.000 0.000 0.261 28 S C 1.190 175.810 174.600 0.034 0.000 1.366 28 S CA -0.006 58.213 58.200 0.032 0.000 0.996 28 S CB 1.053 64.273 63.200 0.033 0.000 0.902 28 S HN 0.724 nan 8.310 nan 0.000 0.566 29 A N 1.141 123.977 122.820 0.026 0.000 1.908 29 A HA -0.115 4.205 4.320 0.000 0.000 0.218 29 A C 1.894 179.493 177.584 0.024 0.000 1.181 29 A CA 1.745 53.795 52.037 0.023 0.000 0.627 29 A CB -1.123 17.887 19.000 0.016 0.000 0.818 29 A HN 0.904 nan 8.150 nan 0.000 0.445 30 D N 0.180 120.595 120.400 0.025 0.000 2.092 30 D HA -0.142 4.498 4.640 0.000 0.000 0.193 30 D C 2.005 178.326 176.300 0.035 0.000 0.994 30 D CA 1.315 55.327 54.000 0.020 0.000 0.828 30 D CB -0.453 40.358 40.800 0.020 0.000 0.963 30 D HN 0.450 nan 8.370 nan 0.000 0.450 31 L N 0.554 121.821 121.223 0.072 0.000 2.042 31 L HA -0.158 4.182 4.340 0.000 0.000 0.210 31 L C 2.675 179.642 176.870 0.161 0.000 1.076 31 L CA 1.115 56.046 54.840 0.151 0.000 0.749 31 L CB -0.281 41.871 42.059 0.155 0.000 0.893 31 L HN -0.029 nan 8.230 nan 0.000 0.432 32 R N -0.229 120.328 120.500 0.094 0.000 2.096 32 R HA -0.216 4.124 4.340 0.000 0.000 0.235 32 R C 2.228 178.562 176.300 0.057 0.000 1.127 32 R CA 1.541 57.688 56.100 0.078 0.000 0.968 32 R CB -0.251 30.077 30.300 0.047 0.000 0.861 32 R HN 0.258 nan 8.270 nan 0.000 0.440 33 E N 1.196 121.412 120.200 0.026 0.000 2.072 33 E HA -0.200 4.150 4.350 0.000 0.000 0.191 33 E C 1.770 178.342 176.600 -0.047 0.000 0.985 33 E CA 1.467 57.863 56.400 -0.006 0.000 0.801 33 E CB -0.005 29.686 29.700 -0.014 0.000 0.750 33 E HN 0.293 nan 8.360 nan 0.000 0.452 34 E N -1.488 118.658 120.200 -0.091 0.000 2.072 34 E HA -0.175 4.175 4.350 0.000 0.000 0.191 34 E C 1.047 177.395 176.600 -0.419 0.000 0.985 34 E CA 1.141 57.365 56.400 -0.294 0.000 0.801 34 E CB -0.032 29.405 29.700 -0.438 0.000 0.750 34 E HN 0.450 nan 8.360 nan 0.000 0.452 35 Y N -1.452 118.847 120.300 -0.001 0.000 2.445 35 Y HA 0.305 4.855 4.550 0.000 0.000 0.247 35 Y C 1.084 176.983 175.900 -0.001 0.000 1.129 35 Y CA 0.161 58.260 58.100 -0.002 0.000 1.251 35 Y CB 1.500 39.958 38.460 -0.002 0.000 1.176 35 Y HN 0.123 nan 8.280 nan 0.000 0.522 36 G N 1.380 110.248 108.800 0.113 0.000 2.272 36 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 36 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 36 G C -0.346 174.596 174.900 0.070 0.000 1.067 36 G CA 0.044 45.186 45.100 0.070 0.000 0.902 36 G HN 0.398 nan 8.290 nan 0.000 0.500 37 Q N -2.071 117.776 119.800 0.079 0.000 2.456 37 Q HA 0.558 4.898 4.340 0.000 0.000 0.284 37 Q C 0.903 176.930 176.000 0.044 0.000 1.061 37 Q CA -0.982 54.852 55.803 0.052 0.000 0.799 37 Q CB 1.565 30.329 28.738 0.044 0.000 1.445 37 Q HN 0.201 nan 8.270 nan 0.000 0.411 38 R N 0.676 121.193 120.500 0.028 0.000 2.189 38 R HA 0.092 4.432 4.340 0.000 0.000 0.203 38 R C 0.114 176.426 176.300 0.020 0.000 1.012 38 R CA 0.937 57.051 56.100 0.024 0.000 1.015 38 R CB 0.485 30.796 30.300 0.018 0.000 0.938 38 R HN 0.698 nan 8.270 nan 0.000 0.472 39 N N -1.310 117.398 118.700 0.013 0.000 3.204 39 N HA 0.333 5.073 4.740 0.000 0.000 0.285 39 N C -1.695 173.809 175.510 -0.009 0.000 1.536 39 N CA -0.775 52.278 53.050 0.005 0.000 0.832 39 N CB 2.015 40.505 38.487 0.004 0.000 1.645 39 N HN -0.097 nan 8.380 nan 0.000 0.586 40 V N -0.505 119.399 119.914 -0.017 0.000 3.204 40 V HA 0.368 4.488 4.120 0.000 0.000 0.298 40 V C -1.176 174.903 176.094 -0.025 0.000 1.328 40 V CA -0.918 61.361 62.300 -0.035 0.000 1.035 40 V CB 2.468 34.253 31.823 -0.062 0.000 1.095 40 V HN 0.790 nan 8.190 nan 0.000 0.442 41 R N 3.388 123.869 120.500 -0.031 0.000 2.309 41 R HA 0.425 4.765 4.340 0.000 0.000 0.331 41 R C -0.763 175.529 176.300 -0.013 0.000 1.116 41 R CA -0.264 55.830 56.100 -0.010 0.000 0.970 41 R CB 0.411 30.706 30.300 -0.009 0.000 1.024 41 R HN 0.653 nan 8.270 nan 0.000 0.472 42 V N 5.311 125.223 119.914 -0.004 0.000 2.681 42 V HA -0.141 3.979 4.120 0.000 0.000 0.306 42 V C 0.693 176.785 176.094 -0.003 0.000 1.077 42 V CA 0.789 63.085 62.300 -0.006 0.000 1.224 42 V CB -0.052 31.772 31.823 0.001 0.000 0.879 42 V HN 0.823 nan 8.190 nan 0.000 0.494 43 N N 2.785 121.478 118.700 -0.013 0.000 2.404 43 N HA 0.484 5.224 4.740 0.000 0.000 0.297 43 N C 0.701 176.205 175.510 -0.010 0.000 1.163 43 N CA -0.184 52.859 53.050 -0.012 0.000 0.864 43 N CB 2.067 40.539 38.487 -0.025 0.000 1.247 43 N HN 0.689 nan 8.380 nan 0.000 0.510 44 A N 0.406 123.220 122.820 -0.010 0.000 2.263 44 A HA 0.086 4.406 4.320 0.000 0.000 0.205 44 A C 1.385 178.964 177.584 -0.008 0.000 1.226 44 A CA 1.193 53.224 52.037 -0.010 0.000 0.810 44 A CB -0.703 18.287 19.000 -0.016 0.000 0.784 44 A HN 0.753 nan 8.150 nan 0.000 0.486 45 G N -1.202 107.592 108.800 -0.010 0.000 2.728 45 G HA2 0.150 4.110 3.960 0.000 0.000 0.203 45 G HA3 0.150 4.110 3.960 0.000 0.000 0.203 45 G C -0.005 174.892 174.900 -0.006 0.000 1.073 45 G CA -0.051 45.044 45.100 -0.008 0.000 0.778 45 G HN 0.400 nan 8.290 nan 0.000 0.553 46 D N 1.211 121.605 120.400 -0.009 0.000 2.378 46 D HA 0.282 4.922 4.640 0.000 0.000 0.238 46 D C 0.025 176.325 176.300 0.001 0.000 1.180 46 D CA 0.742 54.738 54.000 -0.007 0.000 0.895 46 D CB 0.860 41.652 40.800 -0.012 0.000 1.192 46 D HN -0.105 nan 8.370 nan 0.000 0.438 47 T N 0.470 115.027 114.554 0.005 0.000 2.859 47 T HA 0.533 4.883 4.350 0.000 0.000 0.281 47 T C -0.281 174.424 174.700 0.009 0.000 1.005 47 T CA -0.536 61.569 62.100 0.009 0.000 1.025 47 T CB 1.501 70.377 68.868 0.013 0.000 0.977 47 T HN 0.033 nan 8.240 nan 0.000 0.458 48 V N 2.611 122.531 119.914 0.010 0.000 3.049 48 V HA 0.512 4.632 4.120 0.000 0.000 0.309 48 V C -1.249 174.855 176.094 0.015 0.000 1.148 48 V CA -1.020 61.286 62.300 0.011 0.000 0.990 48 V CB 2.503 34.329 31.823 0.006 0.000 1.039 48 V HN 1.007 nan 8.190 nan 0.000 0.430 49 E N 2.764 122.975 120.200 0.018 0.000 2.187 49 E HA 0.658 5.008 4.350 0.000 0.000 0.268 49 E C -1.347 175.270 176.600 0.028 0.000 0.896 49 E CA -0.774 55.641 56.400 0.025 0.000 0.766 49 E CB 2.082 31.797 29.700 0.025 0.000 1.142 49 E HN 0.291 nan 8.360 nan 0.000 0.408 50 V N 5.193 125.130 119.914 0.039 0.000 2.439 50 V HA -0.005 4.115 4.120 0.000 0.000 0.271 50 V C 0.904 177.028 176.094 0.050 0.000 1.040 50 V CA 0.074 62.403 62.300 0.049 0.000 1.002 50 V CB 0.108 31.983 31.823 0.086 0.000 1.000 50 V HN 0.798 nan 8.190 nan 0.000 0.477 51 L N 4.167 125.413 121.223 0.039 0.000 2.554 51 L HA 0.256 4.596 4.340 0.000 0.000 0.225 51 L C 1.988 178.879 176.870 0.035 0.000 1.104 51 L CA 0.258 55.118 54.840 0.034 0.000 0.866 51 L CB -0.080 41.994 42.059 0.025 0.000 1.047 51 L HN 0.557 nan 8.230 nan 0.000 0.468 52 R N -0.515 120.012 120.500 0.044 0.000 2.551 52 R HA 0.258 4.598 4.340 0.000 0.000 0.202 52 R C 1.109 177.444 176.300 0.058 0.000 0.861 52 R CA 0.666 56.791 56.100 0.043 0.000 1.018 52 R CB -0.171 30.148 30.300 0.032 0.000 1.435 52 R HN 0.194 nan 8.270 nan 0.000 0.659 53 G N 1.074 109.928 108.800 0.089 0.000 2.418 53 G HA2 -0.107 3.853 3.960 0.000 0.000 0.276 53 G HA3 -0.107 3.853 3.960 0.000 0.000 0.276 53 G C 0.315 175.287 174.900 0.120 0.000 1.442 53 G CA 0.029 45.206 45.100 0.128 0.000 1.066 53 G HN 0.017 nan 8.290 nan 0.000 0.553 54 D N -0.920 119.568 120.400 0.146 0.000 2.347 54 D HA 0.024 4.664 4.640 0.000 0.000 0.215 54 D C 1.534 177.725 176.300 -0.183 0.000 0.976 54 D CA 0.570 54.541 54.000 -0.048 0.000 0.884 54 D CB 0.024 40.739 40.800 -0.142 0.000 0.915 54 D HN 0.220 nan 8.370 nan 0.000 0.526 55 F N 0.520 120.465 119.950 -0.008 0.000 2.664 55 F HA 0.358 4.885 4.527 0.000 0.000 0.303 55 F C 1.112 176.910 175.800 -0.004 0.000 1.092 55 F CA -0.715 57.281 58.000 -0.007 0.000 1.305 55 F CB -0.391 38.603 39.000 -0.010 0.000 1.054 55 F HN -0.242 nan 8.300 nan 0.000 0.565 56 A N 0.405 123.307 122.820 0.137 0.000 2.567 56 A HA 0.387 4.707 4.320 0.000 0.000 0.240 56 A C 1.530 179.150 177.584 0.060 0.000 1.053 56 A CA 1.169 53.256 52.037 0.084 0.000 0.755 56 A CB -0.661 18.370 19.000 0.051 0.000 0.978 56 A HN 0.928 nan 8.150 nan 0.000 0.507 57 G N 1.604 110.437 108.800 0.056 0.000 2.397 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.211 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.211 57 G C 0.226 175.155 174.900 0.049 0.000 1.077 57 G CA 0.239 45.363 45.100 0.041 0.000 0.649 57 G HN 0.858 nan 8.290 nan 0.000 0.511 58 E N 1.283 121.528 120.200 0.075 0.000 2.404 58 E HA 0.490 4.840 4.350 0.000 0.000 0.261 58 E C -0.068 176.570 176.600 0.063 0.000 1.074 58 E CA 0.301 56.749 56.400 0.079 0.000 0.917 58 E CB 0.800 30.580 29.700 0.133 0.000 0.965 58 E HN 0.492 nan 8.360 nan 0.000 0.433 59 E N -0.369 119.860 120.200 0.049 0.000 2.277 59 E HA 0.653 5.003 4.350 0.000 0.000 0.266 59 E C -0.674 175.943 176.600 0.030 0.000 0.901 59 E CA -0.729 55.691 56.400 0.034 0.000 0.782 59 E CB 2.075 31.791 29.700 0.028 0.000 1.228 59 E HN 0.570 nan 8.360 nan 0.000 0.424 60 G N 1.007 109.819 108.800 0.020 0.000 2.451 60 G HA2 0.166 4.126 3.960 0.000 0.000 0.292 60 G HA3 0.166 4.126 3.960 0.000 0.000 0.292 60 G C -1.650 173.256 174.900 0.011 0.000 1.427 60 G CA -0.780 44.330 45.100 0.016 0.000 0.792 60 G HN 0.494 nan 8.290 nan 0.000 0.498 61 E N 0.101 120.307 120.200 0.010 0.000 2.227 61 E HA 0.470 4.821 4.350 0.000 0.000 0.282 61 E C -0.207 176.398 176.600 0.009 0.000 1.015 61 E CA -0.640 55.766 56.400 0.009 0.000 0.823 61 E CB 1.521 31.226 29.700 0.009 0.000 1.081 61 E HN 0.240 nan 8.360 nan 0.000 0.396 62 V N 6.891 126.810 119.914 0.007 0.000 2.425 62 V HA -0.068 4.052 4.120 0.000 0.000 0.276 62 V C 1.205 177.306 176.094 0.012 0.000 1.017 62 V CA 0.059 62.365 62.300 0.011 0.000 1.062 62 V CB 0.284 32.110 31.823 0.005 0.000 0.997 62 V HN 0.778 nan 8.190 nan 0.000 0.476 63 I N 3.346 123.932 120.570 0.027 0.000 2.852 63 I HA 0.149 4.319 4.170 0.000 0.000 0.264 63 I C 0.865 176.977 176.117 -0.009 0.000 1.179 63 I CA 0.843 62.156 61.300 0.022 0.000 1.480 63 I CB -0.775 37.255 38.000 0.051 0.000 1.111 63 I HN 0.760 nan 8.210 nan 0.000 0.441 64 N N -0.705 117.979 118.700 -0.027 0.000 2.745 64 N HA 0.437 5.177 4.740 0.000 0.000 0.256 64 N C -1.679 173.768 175.510 -0.105 0.000 1.268 64 N CA -0.294 52.684 53.050 -0.120 0.000 0.887 64 N CB 2.250 40.547 38.487 -0.316 0.000 1.575 64 N HN -0.270 nan 8.380 nan 0.000 0.496 65 V N 1.784 121.639 119.914 -0.098 0.000 2.524 65 V HA 0.373 4.493 4.120 0.000 0.000 0.297 65 V C -1.217 174.834 176.094 -0.071 0.000 1.035 65 V CA -0.801 61.464 62.300 -0.058 0.000 0.867 65 V CB 1.507 33.320 31.823 -0.016 0.000 1.004 65 V HN 0.694 nan 8.190 nan 0.000 0.426 66 D N 4.275 124.632 120.400 -0.071 0.000 2.329 66 D HA 0.361 5.001 4.640 0.000 0.000 0.232 66 D C 0.768 177.039 176.300 -0.048 0.000 1.088 66 D CA -0.316 53.645 54.000 -0.065 0.000 0.835 66 D CB 1.985 42.747 40.800 -0.064 0.000 1.078 66 D HN 0.416 nan 8.370 nan 0.000 0.495 67 L N 2.952 124.139 121.223 -0.060 0.000 2.179 67 L HA -0.072 4.268 4.340 0.000 0.000 0.208 67 L C 2.075 178.900 176.870 -0.074 0.000 1.096 67 L CA 0.549 55.338 54.840 -0.085 0.000 0.779 67 L CB -0.094 41.883 42.059 -0.137 0.000 0.922 67 L HN 0.515 nan 8.230 nan 0.000 0.443 68 D N 0.872 121.238 120.400 -0.057 0.000 2.078 68 D HA -0.195 4.445 4.640 0.000 0.000 0.193 68 D C 1.689 177.969 176.300 -0.033 0.000 0.990 68 D CA 1.334 55.308 54.000 -0.044 0.000 0.827 68 D CB 0.222 41.002 40.800 -0.033 0.000 0.975 68 D HN 0.211 nan 8.370 nan 0.000 0.451 69 K N 0.106 120.491 120.400 -0.025 0.000 2.487 69 K HA 0.234 4.554 4.320 0.000 0.000 0.192 69 K C 0.533 177.126 176.600 -0.012 0.000 1.027 69 K CA 0.394 56.673 56.287 -0.013 0.000 1.054 69 K CB 0.316 32.816 32.500 0.000 0.000 0.824 69 K HN 0.171 nan 8.250 nan 0.000 0.510 70 A N 0.976 123.783 122.820 -0.023 0.000 2.415 70 A HA -0.159 4.161 4.320 0.000 0.000 0.292 70 A C -0.159 177.423 177.584 -0.004 0.000 1.452 70 A CA 0.571 52.597 52.037 -0.020 0.000 0.750 70 A CB -1.712 17.275 19.000 -0.022 0.000 1.099 70 A HN 0.086 nan 8.150 nan 0.000 0.391 71 V N 1.299 121.216 119.914 0.005 0.000 3.147 71 V HA 0.792 4.912 4.120 0.000 0.000 0.306 71 V C 0.131 176.252 176.094 0.046 0.000 1.209 71 V CA -0.150 62.166 62.300 0.027 0.000 1.023 71 V CB 2.368 34.217 31.823 0.044 0.000 1.059 71 V HN 1.089 nan 8.190 nan 0.000 0.435 72 I N -0.525 120.088 120.570 0.070 0.000 2.785 72 I HA 0.743 4.914 4.170 0.000 0.000 0.302 72 I C -1.210 175.030 176.117 0.205 0.000 1.069 72 I CA -0.691 60.665 61.300 0.094 0.000 1.045 72 I CB 2.413 40.434 38.000 0.037 0.000 1.236 72 I HN 0.566 nan 8.210 nan 0.000 0.429 73 H N 3.920 122.959 119.070 -0.051 0.000 2.488 73 H HA 0.666 5.222 4.556 0.000 0.000 0.322 73 H C -0.714 174.576 175.328 -0.064 0.000 1.078 73 H CA -0.728 55.281 56.048 -0.066 0.000 1.260 73 H CB 2.008 31.739 29.762 -0.051 0.000 1.425 73 H HN 0.426 nan 8.280 nan 0.000 0.471 74 V N 2.941 122.853 119.914 -0.002 0.000 2.495 74 V HA 0.119 4.239 4.120 0.000 0.000 0.298 74 V C 0.405 176.479 176.094 -0.034 0.000 1.031 74 V CA -1.089 61.198 62.300 -0.021 0.000 0.871 74 V CB 1.823 33.615 31.823 -0.052 0.000 0.988 74 V HN 0.781 nan 8.190 nan 0.000 0.432 75 E N 3.637 123.834 120.200 -0.005 0.000 2.529 75 E HA -0.055 4.295 4.350 0.000 0.000 0.259 75 E C 0.178 176.775 176.600 -0.005 0.000 0.966 75 E CA 0.684 57.083 56.400 -0.000 0.000 0.937 75 E CB 0.173 29.879 29.700 0.011 0.000 0.923 75 E HN 0.753 nan 8.360 nan 0.000 0.468 76 D N 1.527 121.927 120.400 -0.001 0.000 2.911 76 D HA -0.163 4.477 4.640 0.000 0.000 0.199 76 D C -0.665 175.656 176.300 0.035 0.000 1.041 76 D CA 0.973 54.989 54.000 0.026 0.000 1.013 76 D CB -1.056 39.772 40.800 0.045 0.000 1.093 76 D HN 0.236 nan 8.370 nan 0.000 0.431 77 V N 1.979 121.839 119.914 -0.090 0.000 2.258 77 V HA 0.420 4.540 4.120 0.000 0.000 0.258 77 V C 0.944 176.831 176.094 -0.345 0.000 1.121 77 V CA 0.588 62.671 62.300 -0.362 0.000 0.942 77 V CB 0.784 32.264 31.823 -0.573 0.000 1.170 77 V HN 0.311 nan 8.190 nan 0.000 0.487 78 T N 2.147 116.664 114.554 -0.062 0.000 2.864 78 T HA 0.832 5.182 4.350 0.000 0.000 0.289 78 T C -0.832 173.942 174.700 0.123 0.000 1.082 78 T CA -0.881 61.208 62.100 -0.019 0.000 1.009 78 T CB 2.085 70.958 68.868 0.008 0.000 1.234 78 T HN 0.181 nan 8.240 nan 0.000 0.526 79 L N 0.664 121.920 121.223 0.056 0.000 2.381 79 L HA 0.604 4.944 4.340 0.000 0.000 0.268 79 L C -0.506 176.389 176.870 0.042 0.000 0.997 79 L CA -1.074 53.810 54.840 0.074 0.000 0.818 79 L CB 2.213 44.301 42.059 0.048 0.000 1.310 79 L HN 0.834 nan 8.230 nan 0.000 0.416 80 E N 3.554 123.778 120.200 0.041 0.000 2.105 80 E HA 0.191 4.541 4.350 0.000 0.000 0.285 80 E C -0.674 175.936 176.600 0.018 0.000 1.055 80 E CA -0.242 56.173 56.400 0.025 0.000 0.843 80 E CB 0.654 30.367 29.700 0.021 0.000 1.067 80 E HN 0.269 nan 8.360 nan 0.000 0.398 81 K N 2.417 122.825 120.400 0.014 0.000 2.140 81 K HA 0.141 4.461 4.320 0.000 0.000 0.237 81 K C 1.006 177.611 176.600 0.009 0.000 1.045 81 K CA 0.084 56.378 56.287 0.010 0.000 0.896 81 K CB 0.506 33.012 32.500 0.009 0.000 1.122 81 K HN 0.537 nan 8.250 nan 0.000 0.503 82 T N 1.017 115.575 114.554 0.007 0.000 2.770 82 T HA -0.143 4.207 4.350 0.000 0.000 0.263 82 T C 1.232 175.935 174.700 0.006 0.000 1.039 82 T CA 1.847 63.950 62.100 0.006 0.000 1.142 82 T CB -0.395 68.477 68.868 0.005 0.000 0.868 82 T HN 0.716 nan 8.240 nan 0.000 0.435 83 D N 0.855 121.258 120.400 0.006 0.000 2.378 83 D HA 0.161 4.801 4.640 0.000 0.000 0.222 83 D C 1.546 177.850 176.300 0.006 0.000 0.980 83 D CA 0.953 54.957 54.000 0.006 0.000 0.907 83 D CB -0.650 40.154 40.800 0.006 0.000 0.899 83 D HN 0.528 nan 8.370 nan 0.000 0.527 84 G N -0.198 108.606 108.800 0.007 0.000 2.218 84 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 84 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 84 G C 0.085 174.990 174.900 0.009 0.000 0.994 84 G CA 0.046 45.151 45.100 0.008 0.000 0.637 84 G HN 0.614 nan 8.290 nan 0.000 0.505 85 E N 0.829 121.034 120.200 0.009 0.000 2.418 85 E HA 0.431 4.782 4.350 0.000 0.000 0.261 85 E C -0.147 176.459 176.600 0.011 0.000 1.070 85 E CA -0.046 56.360 56.400 0.010 0.000 0.931 85 E CB 0.362 30.067 29.700 0.009 0.000 0.954 85 E HN 0.359 nan 8.360 nan 0.000 0.439 86 E N 2.572 122.779 120.200 0.012 0.000 2.145 86 E HA 0.317 4.667 4.350 0.000 0.000 0.270 86 E C -1.210 175.393 176.600 0.005 0.000 0.906 86 E CA -0.840 55.567 56.400 0.012 0.000 0.761 86 E CB 1.379 31.089 29.700 0.017 0.000 1.116 86 E HN 0.379 nan 8.360 nan 0.000 0.408 87 V N 1.880 121.791 119.914 -0.005 0.000 2.919 87 V HA 0.727 4.847 4.120 0.000 0.000 0.316 87 V C -2.498 173.552 176.094 -0.073 0.000 1.077 87 V CA -2.599 59.687 62.300 -0.024 0.000 0.977 87 V CB 1.448 33.260 31.823 -0.019 0.000 1.039 87 V HN 0.574 nan 8.190 nan 0.000 0.441 88 P HA 0.241 nan 4.420 nan 0.000 0.271 88 P C -1.057 176.033 177.300 -0.349 0.000 1.218 88 P CA -0.221 62.694 63.100 -0.308 0.000 0.780 88 P CB 0.985 32.358 31.700 -0.546 0.000 0.901 89 R N 4.242 124.521 120.500 -0.369 0.000 2.247 89 R HA 0.442 4.782 4.340 0.000 0.000 0.329 89 R C -2.550 173.542 176.300 -0.345 0.000 1.014 89 R CA -2.820 53.096 56.100 -0.306 0.000 0.907 89 R CB -0.824 29.291 30.300 -0.309 0.000 1.146 89 R HN 0.272 nan 8.270 nan 0.000 0.499 90 P HA -0.047 nan 4.420 nan 0.000 0.264 90 P C -0.845 176.387 177.300 -0.113 0.000 1.179 90 P CA 0.426 63.433 63.100 -0.155 0.000 0.763 90 P CB 0.465 32.136 31.700 -0.048 0.000 0.806 91 L N 2.016 123.198 121.223 -0.068 0.000 2.370 91 L HA 0.436 4.776 4.340 0.000 0.000 0.266 91 L C 0.207 177.068 176.870 -0.016 0.000 1.002 91 L CA -0.902 53.904 54.840 -0.056 0.000 0.818 91 L CB 2.045 44.058 42.059 -0.077 0.000 1.325 91 L HN 0.296 nan 8.230 nan 0.000 0.418 92 D N 0.605 120.999 120.400 -0.009 0.000 2.249 92 D HA 0.061 4.701 4.640 0.000 0.000 0.246 92 D C 1.170 177.471 176.300 0.001 0.000 1.114 92 D CA -0.109 53.891 54.000 -0.001 0.000 0.854 92 D CB 2.018 42.819 40.800 0.002 0.000 1.132 92 D HN 0.741 nan 8.370 nan 0.000 0.461 93 T N 0.614 115.170 114.554 0.003 0.000 2.760 93 T HA -0.246 4.104 4.350 0.000 0.000 0.269 93 T C 1.833 176.536 174.700 0.005 0.000 1.047 93 T CA 1.703 63.805 62.100 0.004 0.000 1.139 93 T CB -0.211 68.660 68.868 0.005 0.000 0.855 93 T HN 0.287 nan 8.240 nan 0.000 0.471 94 S N 1.830 117.533 115.700 0.005 0.000 2.440 94 S HA -0.096 4.374 4.470 0.000 0.000 0.238 94 S C 1.491 176.097 174.600 0.009 0.000 1.010 94 S CA 0.999 59.203 58.200 0.007 0.000 0.972 94 S CB -0.669 62.534 63.200 0.006 0.000 0.774 94 S HN 0.624 nan 8.310 nan 0.000 0.501 95 N N 0.518 119.224 118.700 0.010 0.000 2.235 95 N HA 0.258 4.998 4.740 0.000 0.000 0.209 95 N C -0.688 174.832 175.510 0.016 0.000 1.122 95 N CA 0.072 53.132 53.050 0.015 0.000 0.845 95 N CB 1.082 39.581 38.487 0.020 0.000 1.004 95 N HN 0.194 nan 8.380 nan 0.000 0.499 96 V N 0.453 120.374 119.914 0.012 0.000 2.864 96 V HA 0.455 4.575 4.120 0.000 0.000 0.314 96 V C -0.311 175.790 176.094 0.012 0.000 1.073 96 V CA -0.936 61.371 62.300 0.011 0.000 0.956 96 V CB 3.319 35.145 31.823 0.005 0.000 1.023 96 V HN 0.004 nan 8.190 nan 0.000 0.435 97 R N 2.388 122.896 120.500 0.014 0.000 2.513 97 R HA 0.650 4.990 4.340 0.000 0.000 0.301 97 R C -1.756 174.552 176.300 0.014 0.000 0.968 97 R CA -0.453 55.655 56.100 0.014 0.000 0.872 97 R CB 2.009 32.319 30.300 0.017 0.000 1.177 97 R HN 0.514 nan 8.270 nan 0.000 0.444 98 V N 4.182 124.103 119.914 0.012 0.000 2.508 98 V HA 0.100 4.220 4.120 0.000 0.000 0.281 98 V C 1.333 177.438 176.094 0.019 0.000 1.041 98 V CA 0.280 62.586 62.300 0.010 0.000 1.016 98 V CB 1.236 33.060 31.823 0.002 0.000 0.984 98 V HN 1.030 nan 8.190 nan 0.000 0.478 99 T N -0.745 113.821 114.554 0.020 0.000 2.971 99 T HA 0.192 4.542 4.350 0.000 0.000 0.252 99 T C 0.242 174.961 174.700 0.031 0.000 1.022 99 T CA 0.017 62.133 62.100 0.026 0.000 0.980 99 T CB 0.440 69.322 68.868 0.023 0.000 1.044 99 T HN 0.606 nan 8.240 nan 0.000 0.501 100 D N 0.290 120.705 120.400 0.024 0.000 2.947 100 D HA 0.414 5.054 4.640 0.000 0.000 0.224 100 D C -1.353 174.955 176.300 0.013 0.000 1.230 100 D CA -0.487 53.529 54.000 0.027 0.000 0.871 100 D CB 2.369 43.183 40.800 0.023 0.000 1.671 100 D HN 0.194 nan 8.370 nan 0.000 0.507 101 L N 1.990 123.219 121.223 0.011 0.000 2.331 101 L HA 0.365 4.705 4.340 0.000 0.000 0.275 101 L C 0.243 177.104 176.870 -0.014 0.000 1.022 101 L CA -0.865 53.963 54.840 -0.020 0.000 0.812 101 L CB 1.736 43.756 42.059 -0.065 0.000 1.257 101 L HN 0.307 nan 8.230 nan 0.000 0.435 102 D N 3.448 123.834 120.400 -0.025 0.000 2.396 102 D HA 0.235 4.875 4.640 0.000 0.000 0.225 102 D C -0.109 176.174 176.300 -0.029 0.000 1.121 102 D CA -0.140 53.849 54.000 -0.018 0.000 0.853 102 D CB 1.134 41.924 40.800 -0.016 0.000 1.043 102 D HN 0.409 nan 8.370 nan 0.000 0.500 103 L N 3.556 124.768 121.223 -0.019 0.000 3.062 103 L HA 0.231 4.571 4.340 0.000 0.000 0.255 103 L C 1.517 178.379 176.870 -0.013 0.000 1.274 103 L CA -0.209 54.617 54.840 -0.024 0.000 1.047 103 L CB 0.227 42.279 42.059 -0.012 0.000 1.402 103 L HN 0.301 nan 8.230 nan 0.000 0.550 104 E N 0.190 120.382 120.200 -0.012 0.000 2.472 104 E HA -0.126 4.225 4.350 0.000 0.000 0.200 104 E C 0.311 176.904 176.600 -0.011 0.000 1.046 104 E CA 0.458 56.853 56.400 -0.008 0.000 0.871 104 E CB 0.215 29.911 29.700 -0.007 0.000 0.806 104 E HN 0.334 nan 8.360 nan 0.000 0.533 105 D N 0.455 120.844 120.400 -0.019 0.000 2.274 105 D HA 0.034 4.674 4.640 0.000 0.000 0.239 105 D C 0.484 176.772 176.300 -0.019 0.000 1.104 105 D CA -0.077 53.911 54.000 -0.021 0.000 0.840 105 D CB 1.121 41.903 40.800 -0.031 0.000 1.100 105 D HN -0.062 nan 8.370 nan 0.000 0.477 106 E N 2.594 122.786 120.200 -0.013 0.000 2.051 106 E HA -0.191 4.159 4.350 0.000 0.000 0.192 106 E C 1.494 178.086 176.600 -0.014 0.000 0.991 106 E CA 1.127 57.522 56.400 -0.008 0.000 0.799 106 E CB 0.277 29.974 29.700 -0.005 0.000 0.748 106 E HN 0.482 nan 8.360 nan 0.000 0.449 107 K N 0.699 121.087 120.400 -0.020 0.000 2.032 107 K HA -0.176 4.144 4.320 0.000 0.000 0.209 107 K C 2.334 178.911 176.600 -0.038 0.000 1.048 107 K CA 1.150 57.422 56.287 -0.026 0.000 0.927 107 K CB -0.185 32.297 32.500 -0.029 0.000 0.712 107 K HN 0.007 nan 8.250 nan 0.000 0.441 108 R N 1.535 122.006 120.500 -0.049 0.000 2.070 108 R HA -0.197 4.143 4.340 0.000 0.000 0.233 108 R C 2.279 178.533 176.300 -0.077 0.000 1.137 108 R CA 1.899 57.956 56.100 -0.070 0.000 0.945 108 R CB -0.147 30.107 30.300 -0.078 0.000 0.845 108 R HN 0.262 nan 8.270 nan 0.000 0.430 109 E N -0.202 119.962 120.200 -0.059 0.000 2.118 109 E HA -0.228 4.122 4.350 0.000 0.000 0.195 109 E C 1.728 178.322 176.600 -0.009 0.000 0.992 109 E CA 1.336 57.710 56.400 -0.043 0.000 0.804 109 E CB -0.112 29.588 29.700 -0.000 0.000 0.741 109 E HN 0.480 nan 8.360 nan 0.000 0.458 110 A N 1.300 124.116 122.820 -0.007 0.000 1.858 110 A HA -0.201 4.119 4.320 0.000 0.000 0.216 110 A C 2.216 179.801 177.584 0.002 0.000 1.190 110 A CA 1.656 53.696 52.037 0.006 0.000 0.617 110 A CB -0.571 18.429 19.000 -0.001 0.000 0.827 110 A HN 0.199 nan 8.150 nan 0.000 0.443 111 R N -0.878 119.610 120.500 -0.021 0.000 2.083 111 R HA -0.106 4.234 4.340 0.000 0.000 0.237 111 R C 2.209 178.495 176.300 -0.024 0.000 1.137 111 R CA 1.551 57.635 56.100 -0.026 0.000 0.951 111 R CB -0.583 29.689 30.300 -0.047 0.000 0.851 111 R HN 0.549 nan 8.270 nan 0.000 0.434 112 L N 0.633 121.818 121.223 -0.063 0.000 1.990 112 L HA -0.270 4.070 4.340 0.000 0.000 0.213 112 L C 2.305 179.223 176.870 0.082 0.000 1.072 112 L CA 1.718 56.495 54.840 -0.104 0.000 0.755 112 L CB -0.284 41.553 42.059 -0.371 0.000 0.889 112 L HN 0.295 nan 8.230 nan 0.000 0.432 113 E N -0.392 119.894 120.200 0.144 0.000 2.028 113 E HA -0.129 4.221 4.350 0.000 0.000 0.191 113 E C 1.085 177.747 176.600 0.104 0.000 0.988 113 E CA 0.811 57.329 56.400 0.197 0.000 0.799 113 E CB -0.052 29.743 29.700 0.158 0.000 0.755 113 E HN 0.509 nan 8.360 nan 0.000 0.447 114 S N 1.066 116.802 115.700 0.060 0.000 2.542 114 S HA -0.153 4.317 4.470 0.000 0.000 0.287 114 S C 0.746 175.370 174.600 0.040 0.000 1.315 114 S CA 0.536 58.759 58.200 0.038 0.000 1.037 114 S CB 0.662 63.875 63.200 0.022 0.000 0.822 114 S HN 0.397 nan 8.310 nan 0.000 0.513 115 E N -0.264 119.954 120.200 0.029 0.000 2.501 115 E HA 0.184 4.534 4.350 0.000 0.000 0.201 115 E C -0.188 176.423 176.600 0.019 0.000 1.016 115 E CA -0.246 56.170 56.400 0.027 0.000 0.920 115 E CB 0.132 29.845 29.700 0.022 0.000 1.023 115 E HN 0.652 nan 8.360 nan 0.000 0.474 116 D N 0.396 120.805 120.400 0.016 0.000 2.433 116 D HA 0.124 4.764 4.640 0.000 0.000 0.211 116 D C -0.453 175.852 176.300 0.009 0.000 1.114 116 D CA 0.201 54.208 54.000 0.012 0.000 0.837 116 D CB 0.674 41.479 40.800 0.009 0.000 0.984 116 D HN 0.143 nan 8.370 nan 0.000 0.505 117 D N 0.166 120.571 120.400 0.009 0.000 2.661 117 D HA 0.220 4.860 4.640 0.000 0.000 0.228 117 D C -1.031 175.270 176.300 0.001 0.000 1.210 117 D CA -0.322 53.680 54.000 0.003 0.000 0.826 117 D CB 2.472 43.271 40.800 -0.001 0.000 1.542 117 D HN -0.088 nan 8.370 nan 0.000 0.447 118 S N 0.313 116.009 115.700 -0.007 0.000 2.536 118 S HA 0.924 5.394 4.470 0.000 0.000 0.298 118 S C -0.447 174.133 174.600 -0.034 0.000 1.083 118 S CA -0.702 57.490 58.200 -0.014 0.000 0.995 118 S CB 2.045 65.241 63.200 -0.007 0.000 1.058 118 S HN 0.591 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.788 122.820 -0.054 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 119 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486