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 1yjn_1_T 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 -0.001 0.000 0.593 2 K N 0.978 121.378 120.400 -0.001 0.000 2.393 2 K HA 0.272 4.592 4.320 0.000 0.000 0.193 2 K C 0.077 176.676 176.600 -0.001 0.000 1.026 2 K CA -0.084 56.203 56.287 -0.001 0.000 1.064 2 K CB -0.061 32.439 32.500 -0.000 0.000 0.833 2 K HN 0.526 nan 8.250 nan 0.000 0.521 3 Q N 1.772 121.571 119.800 -0.001 0.000 2.295 3 Q HA 0.119 4.460 4.340 0.000 0.000 0.259 3 Q C -2.104 173.895 176.000 -0.001 0.000 0.976 3 Q CA -2.095 53.707 55.803 -0.001 0.000 0.923 3 Q CB 1.191 29.928 28.738 -0.001 0.000 1.185 3 Q HN -0.049 nan 8.270 nan 0.000 0.410 4 P HA -0.255 nan 4.420 nan 0.000 0.214 4 P C 0.444 177.742 177.300 -0.002 0.000 1.169 4 P CA 1.349 64.448 63.100 -0.002 0.000 0.908 4 P CB 0.279 31.978 31.700 -0.001 0.000 0.791 5 D N -0.789 119.610 120.400 -0.002 0.000 2.154 5 D HA -0.210 4.430 4.640 0.000 0.000 0.190 5 D C 1.861 178.160 176.300 -0.003 0.000 1.003 5 D CA 1.412 55.411 54.000 -0.002 0.000 0.849 5 D CB -0.393 40.406 40.800 -0.002 0.000 0.942 5 D HN 0.218 nan 8.370 nan 0.000 0.446 6 K N -0.120 120.279 120.400 -0.003 0.000 2.025 6 K HA -0.110 4.210 4.320 0.000 0.000 0.207 6 K C 2.224 178.822 176.600 -0.004 0.000 1.049 6 K CA 0.730 57.015 56.287 -0.003 0.000 0.933 6 K CB -0.079 32.419 32.500 -0.002 0.000 0.714 6 K HN 0.168 nan 8.250 nan 0.000 0.438 7 Q N 0.974 120.772 119.800 -0.004 0.000 1.998 7 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 7 Q C 2.141 178.137 176.000 -0.007 0.000 1.002 7 Q CA 1.728 57.528 55.803 -0.006 0.000 0.858 7 Q CB -0.389 28.346 28.738 -0.005 0.000 0.932 7 Q HN 0.341 nan 8.270 nan 0.000 0.416 8 R N 0.644 121.141 120.500 -0.006 0.000 2.091 8 R HA -0.158 4.182 4.340 0.000 0.000 0.238 8 R C 2.408 178.703 176.300 -0.008 0.000 1.136 8 R CA 1.547 57.643 56.100 -0.007 0.000 0.959 8 R CB -0.368 29.929 30.300 -0.005 0.000 0.856 8 R HN 0.219 nan 8.270 nan 0.000 0.437 9 K N 1.269 121.665 120.400 -0.007 0.000 2.001 9 K HA -0.188 4.132 4.320 0.000 0.000 0.214 9 K C 2.225 178.819 176.600 -0.009 0.000 1.050 9 K CA 2.293 58.575 56.287 -0.007 0.000 0.934 9 K CB -0.137 32.360 32.500 -0.005 0.000 0.718 9 K HN 0.224 nan 8.250 nan 0.000 0.443 10 S N 0.251 115.945 115.700 -0.010 0.000 2.419 10 S HA -0.197 4.273 4.470 0.000 0.000 0.233 10 S C 1.953 176.541 174.600 -0.019 0.000 1.016 10 S CA 1.198 59.390 58.200 -0.013 0.000 0.974 10 S CB -0.320 62.873 63.200 -0.012 0.000 0.786 10 S HN 0.435 nan 8.310 nan 0.000 0.492 11 Q N 0.609 120.398 119.800 -0.018 0.000 2.137 11 Q HA 0.143 4.483 4.340 0.000 0.000 0.198 11 Q C 2.381 178.367 176.000 -0.023 0.000 0.960 11 Q CA 0.767 56.557 55.803 -0.022 0.000 0.847 11 Q CB -0.074 28.654 28.738 -0.017 0.000 0.915 11 Q HN 0.540 nan 8.270 nan 0.000 0.448 12 R N 0.059 120.548 120.500 -0.017 0.000 2.240 12 R HA 0.068 4.408 4.340 0.000 0.000 0.203 12 R C 1.334 177.624 176.300 -0.017 0.000 1.011 12 R CA 0.486 56.576 56.100 -0.016 0.000 1.007 12 R CB 0.316 30.609 30.300 -0.011 0.000 0.911 12 R HN 0.078 nan 8.270 nan 0.000 0.468 13 R N -0.136 120.353 120.500 -0.017 0.000 2.437 13 R HA 0.268 4.608 4.340 0.000 0.000 0.257 13 R C -0.010 176.278 176.300 -0.019 0.000 0.927 13 R CA -0.177 55.914 56.100 -0.015 0.000 1.078 13 R CB 1.055 31.350 30.300 -0.009 0.000 1.161 13 R HN -0.032 nan 8.270 nan 0.000 0.529 14 A N 3.199 126.000 122.820 -0.031 0.000 2.546 14 A HA 0.203 4.523 4.320 0.000 0.000 0.243 14 A C -2.113 175.443 177.584 -0.048 0.000 1.063 14 A CA -0.905 51.104 52.037 -0.048 0.000 0.757 14 A CB -0.145 18.811 19.000 -0.073 0.000 0.991 14 A HN -0.052 nan 8.150 nan 0.000 0.503 15 P HA 0.021 nan 4.420 nan 0.000 0.267 15 P C 1.287 178.587 177.300 -0.001 0.000 1.200 15 P CA -0.274 62.844 63.100 0.031 0.000 0.772 15 P CB 0.430 32.214 31.700 0.140 0.000 0.855 16 L N 2.077 123.310 121.223 0.016 0.000 2.058 16 L HA -0.326 4.014 4.340 0.000 0.000 0.226 16 L C 2.510 179.301 176.870 -0.132 0.000 1.089 16 L CA 2.074 56.884 54.840 -0.050 0.000 0.799 16 L CB -0.843 41.203 42.059 -0.021 0.000 0.900 16 L HN 0.706 nan 8.230 nan 0.000 0.442 17 H N -0.817 118.175 119.070 -0.131 0.000 2.491 17 H HA -0.119 4.437 4.556 0.000 0.000 0.290 17 H C 1.579 176.882 175.328 -0.040 0.000 1.050 17 H CA 1.390 57.386 56.048 -0.086 0.000 1.309 17 H CB -0.328 29.468 29.762 0.056 0.000 1.392 17 H HN 0.523 nan 8.280 nan 0.000 0.554 18 E N 0.457 120.296 120.200 -0.602 0.000 2.478 18 E HA 0.041 4.391 4.350 0.000 0.000 0.194 18 E C 1.987 178.458 176.600 -0.215 0.000 1.045 18 E CA -0.274 55.863 56.400 -0.438 0.000 0.868 18 E CB 0.308 29.759 29.700 -0.414 0.000 0.885 18 E HN 0.377 nan 8.360 nan 0.000 0.505 19 R N 0.138 120.498 120.500 -0.233 0.000 2.189 19 R HA -0.060 4.280 4.340 0.000 0.000 0.218 19 R C 1.660 177.886 176.300 -0.124 0.000 1.074 19 R CA 0.611 56.608 56.100 -0.172 0.000 0.991 19 R CB -0.228 29.959 30.300 -0.188 0.000 0.883 19 R HN 0.345 nan 8.270 nan 0.000 0.457 20 H N 2.092 121.134 119.070 -0.047 0.000 2.319 20 H HA -0.153 4.403 4.556 0.000 0.000 0.297 20 H C 1.945 177.253 175.328 -0.034 0.000 1.097 20 H CA 1.828 57.857 56.048 -0.031 0.000 1.285 20 H CB -0.085 29.665 29.762 -0.021 0.000 1.368 20 H HN 0.293 nan 8.280 nan 0.000 0.495 21 K N 1.055 121.504 120.400 0.082 0.000 2.442 21 K HA -0.135 4.185 4.320 0.000 0.000 0.198 21 K C 1.423 178.031 176.600 0.012 0.000 1.044 21 K CA 1.258 57.564 56.287 0.031 0.000 0.948 21 K CB -0.112 32.391 32.500 0.004 0.000 0.762 21 K HN 0.380 nan 8.250 nan 0.000 0.472 22 Q N 1.105 120.907 119.800 0.003 0.000 2.403 22 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 22 Q C 0.654 176.656 176.000 0.004 0.000 0.932 22 Q CA 0.428 56.228 55.803 -0.005 0.000 0.945 22 Q CB 0.778 29.503 28.738 -0.021 0.000 1.045 22 Q HN 0.334 nan 8.270 nan 0.000 0.511 23 V N -2.252 117.673 119.914 0.019 0.000 2.854 23 V HA 0.375 4.495 4.120 0.000 0.000 0.366 23 V C -0.145 175.961 176.094 0.020 0.000 1.322 23 V CA -0.657 61.656 62.300 0.021 0.000 1.243 23 V CB -0.145 31.698 31.823 0.033 0.000 1.337 23 V HN 0.061 nan 8.190 nan 0.000 0.585 24 R N 1.362 121.870 120.500 0.013 0.000 2.457 24 R HA 0.886 5.226 4.340 0.000 0.000 0.284 24 R C -0.108 176.193 176.300 0.001 0.000 1.024 24 R CA 0.318 56.420 56.100 0.005 0.000 1.025 24 R CB 1.962 32.264 30.300 0.003 0.000 1.063 24 R HN 0.584 nan 8.270 nan 0.000 0.493 25 A N 1.211 124.029 122.820 -0.003 0.000 2.515 25 A HA 0.446 4.766 4.320 0.000 0.000 0.296 25 A C -0.472 177.111 177.584 -0.002 0.000 1.094 25 A CA -0.629 51.407 52.037 -0.002 0.000 0.718 25 A CB 1.884 20.883 19.000 -0.002 0.000 1.307 25 A HN 0.551 nan 8.150 nan 0.000 0.408 26 T N 1.068 115.624 114.554 0.002 0.000 2.926 26 T HA 0.414 4.764 4.350 0.000 0.000 0.307 26 T C -0.034 174.669 174.700 0.005 0.000 1.059 26 T CA 0.381 62.484 62.100 0.005 0.000 1.122 26 T CB -0.408 68.465 68.868 0.008 0.000 0.972 26 T HN 0.379 nan 8.240 nan 0.000 0.545 27 L N 3.603 124.831 121.223 0.010 0.000 2.325 27 L HA 0.374 4.714 4.340 0.000 0.000 0.279 27 L C 1.090 177.974 176.870 0.025 0.000 1.054 27 L CA -0.846 54.003 54.840 0.015 0.000 0.804 27 L CB 1.492 43.565 42.059 0.024 0.000 1.200 27 L HN 0.776 nan 8.230 nan 0.000 0.436 28 S N 1.719 117.435 115.700 0.027 0.000 2.560 28 S HA 0.043 4.513 4.470 0.000 0.000 0.276 28 S C 1.228 175.848 174.600 0.034 0.000 1.350 28 S CA -0.020 58.197 58.200 0.028 0.000 1.024 28 S CB 1.049 64.267 63.200 0.030 0.000 0.864 28 S HN 0.734 nan 8.310 nan 0.000 0.536 29 A N 1.492 124.328 122.820 0.028 0.000 1.908 29 A HA -0.147 4.173 4.320 0.000 0.000 0.218 29 A C 1.944 179.547 177.584 0.032 0.000 1.181 29 A CA 1.784 53.837 52.037 0.027 0.000 0.627 29 A CB -1.142 17.869 19.000 0.019 0.000 0.818 29 A HN 0.934 nan 8.150 nan 0.000 0.445 30 D N 0.021 120.441 120.400 0.033 0.000 2.106 30 D HA -0.171 4.469 4.640 0.000 0.000 0.191 30 D C 1.982 178.316 176.300 0.057 0.000 0.997 30 D CA 1.543 55.564 54.000 0.034 0.000 0.834 30 D CB -0.350 40.470 40.800 0.033 0.000 0.956 30 D HN 0.463 nan 8.370 nan 0.000 0.448 31 L N 0.509 121.785 121.223 0.089 0.000 2.046 31 L HA -0.139 4.201 4.340 0.000 0.000 0.208 31 L C 2.725 179.704 176.870 0.182 0.000 1.077 31 L CA 0.978 55.919 54.840 0.169 0.000 0.747 31 L CB -0.239 41.901 42.059 0.135 0.000 0.896 31 L HN -0.043 nan 8.230 nan 0.000 0.432 32 R N -0.187 120.374 120.500 0.102 0.000 2.091 32 R HA -0.232 4.108 4.340 0.000 0.000 0.238 32 R C 2.230 178.575 176.300 0.074 0.000 1.136 32 R CA 1.688 57.838 56.100 0.084 0.000 0.959 32 R CB -0.284 30.046 30.300 0.049 0.000 0.856 32 R HN 0.251 nan 8.270 nan 0.000 0.437 33 E N 1.093 121.321 120.200 0.047 0.000 2.031 33 E HA -0.222 4.128 4.350 0.000 0.000 0.193 33 E C 1.783 178.373 176.600 -0.017 0.000 0.994 33 E CA 1.609 58.017 56.400 0.014 0.000 0.800 33 E CB -0.054 29.647 29.700 0.002 0.000 0.752 33 E HN 0.275 nan 8.360 nan 0.000 0.447 34 E N -1.601 118.577 120.200 -0.037 0.000 2.085 34 E HA -0.196 4.154 4.350 0.000 0.000 0.194 34 E C 0.965 177.345 176.600 -0.365 0.000 0.994 34 E CA 1.324 57.586 56.400 -0.229 0.000 0.801 34 E CB -0.019 29.497 29.700 -0.306 0.000 0.743 34 E HN 0.440 nan 8.360 nan 0.000 0.453 35 Y N -1.782 118.518 120.300 -0.001 0.000 2.500 35 Y HA 0.328 4.878 4.550 0.000 0.000 0.246 35 Y C 1.042 176.941 175.900 -0.002 0.000 1.146 35 Y CA 0.184 58.282 58.100 -0.002 0.000 1.230 35 Y CB 1.469 39.927 38.460 -0.003 0.000 1.214 35 Y HN 0.106 nan 8.280 nan 0.000 0.526 36 G N 1.184 110.058 108.800 0.123 0.000 2.225 36 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 36 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 36 G C -0.287 174.653 174.900 0.067 0.000 1.060 36 G CA -0.007 45.136 45.100 0.073 0.000 0.833 36 G HN 0.393 nan 8.290 nan 0.000 0.498 37 Q N -1.971 117.874 119.800 0.074 0.000 2.389 37 Q HA 0.551 4.891 4.340 0.000 0.000 0.277 37 Q C 0.931 176.953 176.000 0.037 0.000 1.082 37 Q CA -0.970 54.860 55.803 0.045 0.000 0.810 37 Q CB 1.662 30.419 28.738 0.032 0.000 1.374 37 Q HN 0.202 nan 8.270 nan 0.000 0.422 38 R N 1.089 121.603 120.500 0.023 0.000 2.127 38 R HA 0.036 4.376 4.340 0.000 0.000 0.217 38 R C 0.208 176.516 176.300 0.013 0.000 1.074 38 R CA 1.171 57.283 56.100 0.019 0.000 0.991 38 R CB 0.436 30.745 30.300 0.014 0.000 0.895 38 R HN 0.687 nan 8.270 nan 0.000 0.450 39 N N -1.302 117.401 118.700 0.005 0.000 3.278 39 N HA 0.359 5.099 4.740 0.000 0.000 0.307 39 N C -1.624 173.875 175.510 -0.019 0.000 1.551 39 N CA -0.728 52.320 53.050 -0.004 0.000 0.794 39 N CB 1.992 40.477 38.487 -0.002 0.000 1.770 39 N HN -0.078 nan 8.380 nan 0.000 0.612 40 V N -0.627 119.271 119.914 -0.026 0.000 3.225 40 V HA 0.336 4.456 4.120 0.000 0.000 0.293 40 V C -1.202 174.871 176.094 -0.036 0.000 1.405 40 V CA -0.920 61.353 62.300 -0.045 0.000 1.038 40 V CB 2.418 34.195 31.823 -0.078 0.000 1.123 40 V HN 0.800 nan 8.190 nan 0.000 0.447 41 R N 3.528 124.003 120.500 -0.042 0.000 2.345 41 R HA 0.426 4.766 4.340 0.000 0.000 0.331 41 R C -0.643 175.642 176.300 -0.026 0.000 1.067 41 R CA -0.205 55.880 56.100 -0.024 0.000 0.962 41 R CB 0.448 30.728 30.300 -0.033 0.000 0.987 41 R HN 0.671 nan 8.270 nan 0.000 0.451 42 V N 5.199 125.107 119.914 -0.011 0.000 2.752 42 V HA -0.122 3.998 4.120 0.000 0.000 0.306 42 V C 0.677 176.765 176.094 -0.009 0.000 1.099 42 V CA 0.732 63.025 62.300 -0.012 0.000 1.240 42 V CB 0.213 32.035 31.823 -0.002 0.000 0.887 42 V HN 0.843 nan 8.190 nan 0.000 0.499 43 N N 2.214 120.904 118.700 -0.017 0.000 2.381 43 N HA 0.495 5.235 4.740 0.000 0.000 0.294 43 N C 0.561 176.064 175.510 -0.011 0.000 1.216 43 N CA -0.178 52.863 53.050 -0.016 0.000 0.803 43 N CB 2.135 40.603 38.487 -0.030 0.000 1.372 43 N HN 0.666 nan 8.380 nan 0.000 0.500 44 A N 0.158 122.973 122.820 -0.009 0.000 2.263 44 A HA 0.131 4.451 4.320 0.000 0.000 0.205 44 A C 1.353 178.932 177.584 -0.009 0.000 1.226 44 A CA 1.274 53.306 52.037 -0.009 0.000 0.810 44 A CB -0.693 18.298 19.000 -0.014 0.000 0.784 44 A HN 0.736 nan 8.150 nan 0.000 0.486 45 G N -1.155 107.638 108.800 -0.011 0.000 2.780 45 G HA2 0.139 4.099 3.960 0.000 0.000 0.198 45 G HA3 0.139 4.099 3.960 0.000 0.000 0.198 45 G C 0.035 174.929 174.900 -0.009 0.000 1.067 45 G CA 0.002 45.096 45.100 -0.010 0.000 0.765 45 G HN 0.389 nan 8.290 nan 0.000 0.581 46 D N 1.409 121.801 120.400 -0.014 0.000 2.429 46 D HA 0.202 4.842 4.640 0.000 0.000 0.233 46 D C 0.182 176.479 176.300 -0.006 0.000 1.202 46 D CA 0.882 54.874 54.000 -0.014 0.000 0.879 46 D CB 0.595 41.382 40.800 -0.021 0.000 1.212 46 D HN 0.014 nan 8.370 nan 0.000 0.465 47 T N 0.249 114.802 114.554 -0.003 0.000 2.888 47 T HA 0.607 4.957 4.350 0.000 0.000 0.284 47 T C -0.105 174.596 174.700 0.002 0.000 1.017 47 T CA -0.643 61.459 62.100 0.002 0.000 1.022 47 T CB 1.737 70.609 68.868 0.007 0.000 1.013 47 T HN 0.070 nan 8.240 nan 0.000 0.465 48 V N 1.844 121.761 119.914 0.004 0.000 3.147 48 V HA 0.488 4.608 4.120 0.000 0.000 0.306 48 V C -1.277 174.823 176.094 0.010 0.000 1.209 48 V CA -1.132 61.170 62.300 0.005 0.000 1.023 48 V CB 2.545 34.367 31.823 -0.000 0.000 1.059 48 V HN 1.025 nan 8.190 nan 0.000 0.435 49 E N 1.591 121.798 120.200 0.013 0.000 2.187 49 E HA 0.676 5.026 4.350 0.000 0.000 0.268 49 E C -1.353 175.261 176.600 0.023 0.000 0.896 49 E CA -0.802 55.610 56.400 0.020 0.000 0.766 49 E CB 2.138 31.851 29.700 0.021 0.000 1.142 49 E HN 0.281 nan 8.360 nan 0.000 0.408 50 V N 5.007 124.943 119.914 0.036 0.000 2.415 50 V HA -0.004 4.116 4.120 0.000 0.000 0.267 50 V C 0.838 176.961 176.094 0.048 0.000 1.042 50 V CA 0.081 62.410 62.300 0.047 0.000 1.000 50 V CB 0.033 31.910 31.823 0.090 0.000 1.015 50 V HN 0.790 nan 8.190 nan 0.000 0.478 51 L N 4.420 125.664 121.223 0.036 0.000 2.607 51 L HA 0.279 4.619 4.340 0.000 0.000 0.228 51 L C 1.881 178.770 176.870 0.032 0.000 1.123 51 L CA 0.197 55.056 54.840 0.031 0.000 0.890 51 L CB -0.048 42.025 42.059 0.022 0.000 1.103 51 L HN 0.575 nan 8.230 nan 0.000 0.468 52 R N -0.755 119.770 120.500 0.042 0.000 2.871 52 R HA 0.238 4.578 4.340 0.000 0.000 0.176 52 R C 1.107 177.440 176.300 0.054 0.000 0.830 52 R CA 0.701 56.825 56.100 0.039 0.000 1.160 52 R CB -0.387 29.931 30.300 0.029 0.000 1.614 52 R HN 0.188 nan 8.270 nan 0.000 0.596 53 G N 1.329 110.179 108.800 0.084 0.000 2.379 53 G HA2 -0.133 3.827 3.960 0.000 0.000 0.287 53 G HA3 -0.133 3.827 3.960 0.000 0.000 0.287 53 G C 0.322 175.287 174.900 0.107 0.000 1.422 53 G CA 0.164 45.337 45.100 0.122 0.000 1.081 53 G HN 0.071 nan 8.290 nan 0.000 0.569 54 D N -0.893 119.582 120.400 0.124 0.000 2.355 54 D HA 0.050 4.690 4.640 0.000 0.000 0.218 54 D C 1.369 177.526 176.300 -0.238 0.000 1.004 54 D CA 0.507 54.459 54.000 -0.079 0.000 0.880 54 D CB 0.084 40.780 40.800 -0.173 0.000 0.911 54 D HN 0.226 nan 8.370 nan 0.000 0.528 55 F N 0.515 120.458 119.950 -0.011 0.000 2.653 55 F HA 0.350 4.877 4.527 0.000 0.000 0.304 55 F C 1.145 176.941 175.800 -0.007 0.000 1.092 55 F CA -0.737 57.257 58.000 -0.010 0.000 1.279 55 F CB -0.261 38.731 39.000 -0.014 0.000 1.044 55 F HN -0.245 nan 8.300 nan 0.000 0.564 56 A N 0.436 123.337 122.820 0.134 0.000 2.587 56 A HA 0.357 4.677 4.320 0.000 0.000 0.235 56 A C 1.603 179.223 177.584 0.060 0.000 1.044 56 A CA 1.242 53.328 52.037 0.082 0.000 0.754 56 A CB -0.690 18.338 19.000 0.047 0.000 0.968 56 A HN 0.998 nan 8.150 nan 0.000 0.509 57 G N 1.175 110.007 108.800 0.054 0.000 2.399 57 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 57 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 57 G C 0.231 175.161 174.900 0.050 0.000 1.096 57 G CA 0.291 45.415 45.100 0.040 0.000 0.650 57 G HN 0.882 nan 8.290 nan 0.000 0.512 58 E N 1.372 121.619 120.200 0.078 0.000 2.404 58 E HA 0.457 4.807 4.350 0.000 0.000 0.261 58 E C -0.037 176.600 176.600 0.062 0.000 1.074 58 E CA 0.225 56.675 56.400 0.082 0.000 0.917 58 E CB 1.173 30.958 29.700 0.141 0.000 0.965 58 E HN 0.540 nan 8.360 nan 0.000 0.433 59 E N 0.088 120.316 120.200 0.046 0.000 2.317 59 E HA 0.620 4.970 4.350 0.000 0.000 0.270 59 E C -0.932 175.682 176.600 0.025 0.000 0.885 59 E CA -0.694 55.724 56.400 0.030 0.000 0.760 59 E CB 1.859 31.574 29.700 0.025 0.000 1.227 59 E HN 0.569 nan 8.360 nan 0.000 0.434 60 G N 1.764 110.573 108.800 0.015 0.000 2.495 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 60 G C -1.605 173.298 174.900 0.006 0.000 1.397 60 G CA -0.761 44.345 45.100 0.010 0.000 0.790 60 G HN 0.535 nan 8.290 nan 0.000 0.486 61 E N -0.139 120.064 120.200 0.005 0.000 2.249 61 E HA 0.471 4.821 4.350 0.000 0.000 0.280 61 E C -0.318 176.285 176.600 0.005 0.000 1.016 61 E CA -0.619 55.784 56.400 0.005 0.000 0.830 61 E CB 1.609 31.313 29.700 0.006 0.000 1.081 61 E HN 0.206 nan 8.360 nan 0.000 0.395 62 V N 6.986 126.902 119.914 0.004 0.000 2.409 62 V HA -0.053 4.067 4.120 0.000 0.000 0.270 62 V C 1.177 177.279 176.094 0.013 0.000 1.019 62 V CA 0.049 62.355 62.300 0.010 0.000 1.066 62 V CB 0.091 31.917 31.823 0.005 0.000 1.021 62 V HN 0.722 nan 8.190 nan 0.000 0.476 63 I N 2.960 123.548 120.570 0.029 0.000 3.030 63 I HA 0.156 4.326 4.170 0.000 0.000 0.270 63 I C 0.847 176.960 176.117 -0.006 0.000 1.211 63 I CA 0.764 62.077 61.300 0.021 0.000 1.479 63 I CB -0.883 37.143 38.000 0.043 0.000 1.105 63 I HN 0.717 nan 8.210 nan 0.000 0.447 64 N N -0.198 118.500 118.700 -0.004 0.000 2.446 64 N HA 0.414 5.154 4.740 0.000 0.000 0.272 64 N C -1.661 173.816 175.510 -0.054 0.000 1.127 64 N CA -0.298 52.695 53.050 -0.096 0.000 0.896 64 N CB 2.338 40.623 38.487 -0.338 0.000 1.658 64 N HN -0.241 nan 8.380 nan 0.000 0.483 65 V N 2.202 122.081 119.914 -0.058 0.000 2.419 65 V HA 0.354 4.474 4.120 0.000 0.000 0.287 65 V C -0.986 175.089 176.094 -0.031 0.000 1.017 65 V CA -0.830 61.459 62.300 -0.018 0.000 0.844 65 V CB 1.304 33.130 31.823 0.006 0.000 1.011 65 V HN 0.693 nan 8.190 nan 0.000 0.429 66 D N 4.157 124.541 120.400 -0.027 0.000 2.317 66 D HA 0.326 4.966 4.640 0.000 0.000 0.234 66 D C 0.832 177.120 176.300 -0.020 0.000 1.112 66 D CA -0.242 53.739 54.000 -0.031 0.000 0.840 66 D CB 1.913 42.697 40.800 -0.027 0.000 1.078 66 D HN 0.407 nan 8.370 nan 0.000 0.486 67 L N 3.106 124.308 121.223 -0.034 0.000 2.156 67 L HA -0.086 4.254 4.340 0.000 0.000 0.208 67 L C 2.072 178.909 176.870 -0.055 0.000 1.095 67 L CA 0.547 55.352 54.840 -0.058 0.000 0.770 67 L CB -0.112 41.880 42.059 -0.111 0.000 0.914 67 L HN 0.529 nan 8.230 nan 0.000 0.439 68 D N 1.006 121.380 120.400 -0.043 0.000 2.095 68 D HA -0.233 4.407 4.640 0.000 0.000 0.192 68 D C 1.800 178.086 176.300 -0.024 0.000 0.990 68 D CA 1.572 55.551 54.000 -0.034 0.000 0.836 68 D CB 0.135 40.920 40.800 -0.025 0.000 0.979 68 D HN 0.183 nan 8.370 nan 0.000 0.447 69 K N -0.022 120.370 120.400 -0.013 0.000 2.504 69 K HA 0.160 4.480 4.320 0.000 0.000 0.195 69 K C 0.696 177.294 176.600 -0.004 0.000 1.036 69 K CA 0.578 56.863 56.287 -0.004 0.000 0.984 69 K CB 0.032 32.538 32.500 0.009 0.000 0.788 69 K HN 0.303 nan 8.250 nan 0.000 0.488 70 A N 0.668 123.482 122.820 -0.010 0.000 2.578 70 A HA -0.136 4.184 4.320 0.000 0.000 0.298 70 A C -0.160 177.428 177.584 0.006 0.000 1.472 70 A CA 0.557 52.589 52.037 -0.007 0.000 0.734 70 A CB -2.073 16.919 19.000 -0.014 0.000 1.091 70 A HN 0.066 nan 8.150 nan 0.000 0.426 71 V N 0.477 120.403 119.914 0.019 0.000 3.159 71 V HA 0.871 4.991 4.120 0.000 0.000 0.308 71 V C 0.251 176.384 176.094 0.066 0.000 1.190 71 V CA -0.294 62.027 62.300 0.035 0.000 1.037 71 V CB 2.299 34.148 31.823 0.043 0.000 1.060 71 V HN 1.158 nan 8.190 nan 0.000 0.437 72 I N -1.076 119.542 120.570 0.079 0.000 2.934 72 I HA 0.759 4.929 4.170 0.000 0.000 0.306 72 I C -1.312 174.920 176.117 0.191 0.000 1.110 72 I CA -0.753 60.618 61.300 0.118 0.000 1.019 72 I CB 2.549 40.577 38.000 0.047 0.000 1.227 72 I HN 0.571 nan 8.210 nan 0.000 0.434 73 H N 2.858 121.898 119.070 -0.051 0.000 2.476 73 H HA 0.707 5.263 4.556 0.000 0.000 0.328 73 H C -0.691 174.598 175.328 -0.065 0.000 1.073 73 H CA -0.576 55.433 56.048 -0.065 0.000 1.229 73 H CB 2.017 31.749 29.762 -0.050 0.000 1.432 73 H HN 0.421 nan 8.280 nan 0.000 0.477 74 V N 2.482 122.380 119.914 -0.026 0.000 2.715 74 V HA 0.152 4.272 4.120 0.000 0.000 0.310 74 V C 0.334 176.401 176.094 -0.044 0.000 1.054 74 V CA -1.113 61.165 62.300 -0.037 0.000 0.928 74 V CB 2.061 33.842 31.823 -0.071 0.000 1.007 74 V HN 0.725 nan 8.190 nan 0.000 0.437 75 E N 2.606 122.797 120.200 -0.016 0.000 2.465 75 E HA 0.015 4.365 4.350 0.000 0.000 0.260 75 E C 0.334 176.927 176.600 -0.012 0.000 0.980 75 E CA 0.774 57.171 56.400 -0.006 0.000 0.927 75 E CB 0.053 29.757 29.700 0.006 0.000 0.934 75 E HN 0.681 nan 8.360 nan 0.000 0.459 76 D N 1.677 122.074 120.400 -0.005 0.000 3.059 76 D HA -0.178 4.462 4.640 0.000 0.000 0.213 76 D C -0.529 175.782 176.300 0.017 0.000 1.144 76 D CA 0.961 54.972 54.000 0.019 0.000 0.975 76 D CB -1.264 39.562 40.800 0.044 0.000 1.125 76 D HN 0.226 nan 8.370 nan 0.000 0.412 77 V N 1.844 121.686 119.914 -0.119 0.000 2.162 77 V HA 0.245 4.365 4.120 0.000 0.000 0.255 77 V C 1.094 176.950 176.094 -0.396 0.000 1.304 77 V CA 0.602 62.643 62.300 -0.432 0.000 1.198 77 V CB 0.401 31.846 31.823 -0.630 0.000 1.333 77 V HN 0.303 nan 8.190 nan 0.000 0.493 78 T N 1.419 115.926 114.554 -0.078 0.000 2.927 78 T HA 0.843 5.193 4.350 0.000 0.000 0.286 78 T C -0.657 174.118 174.700 0.125 0.000 1.040 78 T CA -0.861 61.229 62.100 -0.016 0.000 1.010 78 T CB 2.219 71.098 68.868 0.018 0.000 1.177 78 T HN 0.163 nan 8.240 nan 0.000 0.546 79 L N 0.271 121.533 121.223 0.066 0.000 2.388 79 L HA 0.553 4.893 4.340 0.000 0.000 0.264 79 L C -0.464 176.435 176.870 0.049 0.000 0.998 79 L CA -1.004 53.887 54.840 0.084 0.000 0.817 79 L CB 2.427 44.522 42.059 0.060 0.000 1.338 79 L HN 0.835 nan 8.230 nan 0.000 0.414 80 E N 3.237 123.464 120.200 0.045 0.000 2.044 80 E HA 0.203 4.553 4.350 0.000 0.000 0.282 80 E C -0.655 175.958 176.600 0.022 0.000 1.031 80 E CA -0.466 55.952 56.400 0.029 0.000 0.824 80 E CB 0.757 30.472 29.700 0.025 0.000 1.076 80 E HN 0.292 nan 8.360 nan 0.000 0.395 81 K N 2.215 122.626 120.400 0.018 0.000 2.156 81 K HA 0.052 4.372 4.320 0.000 0.000 0.242 81 K C 1.098 177.705 176.600 0.012 0.000 1.033 81 K CA 0.160 56.456 56.287 0.014 0.000 0.878 81 K CB 0.524 33.032 32.500 0.013 0.000 1.057 81 K HN 0.542 nan 8.250 nan 0.000 0.505 82 T N 1.284 115.844 114.554 0.010 0.000 2.674 82 T HA -0.180 4.170 4.350 0.000 0.000 0.265 82 T C 1.169 175.873 174.700 0.008 0.000 1.039 82 T CA 2.055 64.159 62.100 0.008 0.000 1.150 82 T CB -0.455 68.418 68.868 0.007 0.000 0.864 82 T HN 0.754 nan 8.240 nan 0.000 0.427 83 D N 0.822 121.227 120.400 0.008 0.000 2.407 83 D HA 0.177 4.817 4.640 0.000 0.000 0.234 83 D C 1.444 177.748 176.300 0.008 0.000 1.029 83 D CA 0.840 54.844 54.000 0.007 0.000 0.937 83 D CB -0.854 39.950 40.800 0.007 0.000 0.882 83 D HN 0.523 nan 8.370 nan 0.000 0.531 84 G N -0.159 108.647 108.800 0.009 0.000 2.217 84 G HA2 -0.359 3.601 3.960 0.000 0.000 0.246 84 G HA3 -0.359 3.601 3.960 0.000 0.000 0.246 84 G C 0.122 175.029 174.900 0.012 0.000 0.990 84 G CA 0.154 45.260 45.100 0.010 0.000 0.627 84 G HN 0.685 nan 8.290 nan 0.000 0.522 85 E N 0.885 121.093 120.200 0.012 0.000 2.404 85 E HA 0.430 4.780 4.350 0.000 0.000 0.261 85 E C -0.141 176.469 176.600 0.016 0.000 1.074 85 E CA -0.098 56.311 56.400 0.014 0.000 0.917 85 E CB 0.344 30.052 29.700 0.013 0.000 0.965 85 E HN 0.345 nan 8.360 nan 0.000 0.433 86 E N 2.729 122.940 120.200 0.018 0.000 2.133 86 E HA 0.282 4.632 4.350 0.000 0.000 0.274 86 E C -1.123 175.486 176.600 0.016 0.000 0.930 86 E CA -0.770 55.642 56.400 0.020 0.000 0.770 86 E CB 1.390 31.104 29.700 0.023 0.000 1.104 86 E HN 0.396 nan 8.360 nan 0.000 0.403 87 V N 2.200 122.121 119.914 0.010 0.000 2.815 87 V HA 0.741 4.861 4.120 0.000 0.000 0.314 87 V C -2.495 173.575 176.094 -0.039 0.000 1.064 87 V CA -2.662 59.638 62.300 -0.000 0.000 0.952 87 V CB 1.551 33.377 31.823 0.004 0.000 1.020 87 V HN 0.574 nan 8.190 nan 0.000 0.439 88 P HA 0.243 nan 4.420 nan 0.000 0.271 88 P C -1.017 176.093 177.300 -0.316 0.000 1.216 88 P CA -0.212 62.749 63.100 -0.231 0.000 0.776 88 P CB 1.041 32.559 31.700 -0.304 0.000 0.881 89 R N 4.955 125.242 120.500 -0.355 0.000 2.215 89 R HA 0.442 4.782 4.340 0.000 0.000 0.337 89 R C -2.514 173.563 176.300 -0.372 0.000 1.010 89 R CA -2.788 53.127 56.100 -0.308 0.000 0.871 89 R CB -0.853 29.275 30.300 -0.287 0.000 1.134 89 R HN 0.289 nan 8.270 nan 0.000 0.477 90 P HA -0.028 nan 4.420 nan 0.000 0.267 90 P C -0.838 176.369 177.300 -0.154 0.000 1.195 90 P CA 0.286 63.255 63.100 -0.218 0.000 0.773 90 P CB 0.472 32.118 31.700 -0.090 0.000 0.837 91 L N 1.223 122.387 121.223 -0.097 0.000 2.409 91 L HA 0.391 4.731 4.340 0.000 0.000 0.262 91 L C -0.198 176.655 176.870 -0.027 0.000 0.992 91 L CA -0.896 53.901 54.840 -0.071 0.000 0.817 91 L CB 2.327 44.330 42.059 -0.093 0.000 1.350 91 L HN 0.289 nan 8.230 nan 0.000 0.411 92 D N 0.737 121.128 120.400 -0.016 0.000 2.277 92 D HA 0.077 4.717 4.640 0.000 0.000 0.249 92 D C 1.219 177.517 176.300 -0.003 0.000 1.134 92 D CA -0.067 53.930 54.000 -0.005 0.000 0.863 92 D CB 2.007 42.806 40.800 -0.001 0.000 1.143 92 D HN 0.734 nan 8.370 nan 0.000 0.458 93 T N 0.616 115.171 114.554 0.001 0.000 2.760 93 T HA -0.250 4.100 4.350 0.000 0.000 0.269 93 T C 1.846 176.547 174.700 0.002 0.000 1.047 93 T CA 1.724 63.825 62.100 0.002 0.000 1.139 93 T CB -0.198 68.672 68.868 0.004 0.000 0.855 93 T HN 0.280 nan 8.240 nan 0.000 0.471 94 S N 1.923 117.625 115.700 0.003 0.000 2.419 94 S HA -0.100 4.370 4.470 0.000 0.000 0.235 94 S C 1.452 176.057 174.600 0.007 0.000 1.019 94 S CA 1.003 59.205 58.200 0.004 0.000 0.982 94 S CB -0.657 62.546 63.200 0.004 0.000 0.789 94 S HN 0.643 nan 8.310 nan 0.000 0.490 95 N N 0.750 119.455 118.700 0.008 0.000 2.320 95 N HA 0.268 5.008 4.740 0.000 0.000 0.237 95 N C -0.824 174.694 175.510 0.013 0.000 1.129 95 N CA 0.071 53.129 53.050 0.013 0.000 0.854 95 N CB 1.204 39.701 38.487 0.017 0.000 1.083 95 N HN 0.185 nan 8.380 nan 0.000 0.504 96 V N 0.286 120.205 119.914 0.009 0.000 3.078 96 V HA 0.461 4.581 4.120 0.000 0.000 0.311 96 V C -0.752 175.346 176.094 0.007 0.000 1.138 96 V CA -0.916 61.389 62.300 0.008 0.000 1.007 96 V CB 3.612 35.436 31.823 0.001 0.000 1.045 96 V HN 0.055 nan 8.190 nan 0.000 0.432 97 R N 2.330 122.836 120.500 0.009 0.000 2.575 97 R HA 0.660 5.000 4.340 0.000 0.000 0.293 97 R C -1.805 174.499 176.300 0.007 0.000 0.983 97 R CA -0.452 55.653 56.100 0.008 0.000 0.887 97 R CB 2.064 32.372 30.300 0.012 0.000 1.184 97 R HN 0.511 nan 8.270 nan 0.000 0.445 98 V N 4.254 124.169 119.914 0.003 0.000 2.470 98 V HA 0.064 4.184 4.120 0.000 0.000 0.276 98 V C 1.470 177.568 176.094 0.007 0.000 1.040 98 V CA 0.413 62.713 62.300 -0.000 0.000 1.008 98 V CB 1.101 32.917 31.823 -0.012 0.000 0.990 98 V HN 1.023 nan 8.190 nan 0.000 0.477 99 T N -0.433 114.126 114.554 0.010 0.000 2.990 99 T HA 0.145 4.495 4.350 0.000 0.000 0.249 99 T C 0.318 175.030 174.700 0.020 0.000 1.039 99 T CA 0.173 62.284 62.100 0.017 0.000 1.036 99 T CB 0.373 69.251 68.868 0.017 0.000 0.994 99 T HN 0.635 nan 8.240 nan 0.000 0.489 100 D N 0.242 120.649 120.400 0.012 0.000 2.927 100 D HA 0.386 5.026 4.640 0.000 0.000 0.219 100 D C -1.301 174.997 176.300 -0.004 0.000 1.248 100 D CA -0.520 53.488 54.000 0.013 0.000 0.861 100 D CB 2.280 43.089 40.800 0.015 0.000 1.677 100 D HN 0.230 nan 8.370 nan 0.000 0.511 101 L N 1.925 123.142 121.223 -0.010 0.000 2.331 101 L HA 0.411 4.751 4.340 0.000 0.000 0.275 101 L C 0.204 177.058 176.870 -0.026 0.000 1.022 101 L CA -0.938 53.878 54.840 -0.040 0.000 0.812 101 L CB 1.775 43.776 42.059 -0.098 0.000 1.257 101 L HN 0.318 nan 8.230 nan 0.000 0.435 102 D N 2.941 123.322 120.400 -0.032 0.000 2.274 102 D HA 0.313 4.953 4.640 0.000 0.000 0.239 102 D C -0.228 176.054 176.300 -0.030 0.000 1.104 102 D CA -0.189 53.799 54.000 -0.021 0.000 0.840 102 D CB 1.467 42.256 40.800 -0.019 0.000 1.100 102 D HN 0.426 nan 8.370 nan 0.000 0.477 103 L N 3.432 124.645 121.223 -0.017 0.000 3.218 103 L HA 0.236 4.576 4.340 0.000 0.000 0.279 103 L C 1.604 178.469 176.870 -0.008 0.000 1.287 103 L CA -0.311 54.517 54.840 -0.019 0.000 1.024 103 L CB 0.368 42.423 42.059 -0.007 0.000 1.409 103 L HN 0.321 nan 8.230 nan 0.000 0.580 104 E N 0.531 120.726 120.200 -0.009 0.000 2.160 104 E HA -0.196 4.154 4.350 0.000 0.000 0.195 104 E C 0.545 177.141 176.600 -0.007 0.000 0.991 104 E CA 1.005 57.402 56.400 -0.005 0.000 0.810 104 E CB 0.118 29.815 29.700 -0.006 0.000 0.742 104 E HN 0.370 nan 8.360 nan 0.000 0.466 105 D N 0.439 120.830 120.400 -0.014 0.000 2.348 105 D HA -0.018 4.622 4.640 0.000 0.000 0.253 105 D C 0.491 176.783 176.300 -0.012 0.000 1.161 105 D CA 0.189 54.180 54.000 -0.015 0.000 0.876 105 D CB 0.961 41.747 40.800 -0.023 0.000 1.160 105 D HN -0.027 nan 8.370 nan 0.000 0.459 106 E N 2.734 122.930 120.200 -0.007 0.000 2.085 106 E HA -0.212 4.138 4.350 0.000 0.000 0.194 106 E C 1.555 178.151 176.600 -0.006 0.000 0.994 106 E CA 1.154 57.552 56.400 -0.003 0.000 0.801 106 E CB 0.154 29.854 29.700 -0.001 0.000 0.743 106 E HN 0.548 nan 8.360 nan 0.000 0.453 107 K N 0.676 121.068 120.400 -0.013 0.000 2.026 107 K HA -0.157 4.163 4.320 0.000 0.000 0.208 107 K C 2.317 178.901 176.600 -0.027 0.000 1.048 107 K CA 0.961 57.237 56.287 -0.018 0.000 0.929 107 K CB -0.221 32.266 32.500 -0.022 0.000 0.713 107 K HN 0.019 nan 8.250 nan 0.000 0.439 108 R N 1.715 122.192 120.500 -0.038 0.000 2.073 108 R HA -0.190 4.150 4.340 0.000 0.000 0.234 108 R C 2.248 178.516 176.300 -0.054 0.000 1.134 108 R CA 1.775 57.840 56.100 -0.057 0.000 0.952 108 R CB -0.090 30.169 30.300 -0.068 0.000 0.850 108 R HN 0.262 nan 8.270 nan 0.000 0.433 109 E N -0.169 120.012 120.200 -0.032 0.000 2.058 109 E HA -0.235 4.115 4.350 0.000 0.000 0.194 109 E C 1.767 178.382 176.600 0.024 0.000 0.997 109 E CA 1.489 57.887 56.400 -0.004 0.000 0.801 109 E CB -0.143 29.570 29.700 0.022 0.000 0.746 109 E HN 0.472 nan 8.360 nan 0.000 0.450 110 A N 1.290 124.119 122.820 0.015 0.000 1.841 110 A HA -0.237 4.083 4.320 0.000 0.000 0.216 110 A C 2.195 179.791 177.584 0.021 0.000 1.199 110 A CA 1.905 53.955 52.037 0.022 0.000 0.621 110 A CB -0.676 18.330 19.000 0.009 0.000 0.835 110 A HN 0.221 nan 8.150 nan 0.000 0.445 111 R N -0.919 119.581 120.500 -0.001 0.000 2.117 111 R HA -0.103 4.237 4.340 0.000 0.000 0.243 111 R C 2.178 178.479 176.300 0.002 0.000 1.143 111 R CA 1.415 57.512 56.100 -0.005 0.000 0.968 111 R CB -0.592 29.693 30.300 -0.026 0.000 0.863 111 R HN 0.557 nan 8.270 nan 0.000 0.444 112 L N 0.674 121.885 121.223 -0.019 0.000 2.042 112 L HA -0.241 4.099 4.340 0.000 0.000 0.210 112 L C 2.056 179.009 176.870 0.139 0.000 1.076 112 L CA 1.636 56.452 54.840 -0.041 0.000 0.749 112 L CB -0.106 41.818 42.059 -0.224 0.000 0.893 112 L HN 0.282 nan 8.230 nan 0.000 0.432 113 E N -0.759 119.546 120.200 0.176 0.000 2.075 113 E HA -0.052 4.298 4.350 0.000 0.000 0.190 113 E C 0.917 177.574 176.600 0.095 0.000 0.969 113 E CA 0.530 57.045 56.400 0.192 0.000 0.815 113 E CB 0.077 29.870 29.700 0.155 0.000 0.776 113 E HN 0.440 nan 8.360 nan 0.000 0.457 114 S N 1.922 117.659 115.700 0.061 0.000 2.642 114 S HA -0.129 4.341 4.470 0.000 0.000 0.308 114 S C 0.726 175.349 174.600 0.038 0.000 1.255 114 S CA 0.311 58.533 58.200 0.038 0.000 1.057 114 S CB 0.638 63.854 63.200 0.025 0.000 0.785 114 S HN 0.329 nan 8.310 nan 0.000 0.500 115 E N 0.665 120.882 120.200 0.028 0.000 2.502 115 E HA 0.036 4.386 4.350 0.000 0.000 0.194 115 E C 0.187 176.799 176.600 0.020 0.000 1.062 115 E CA 0.491 56.906 56.400 0.026 0.000 0.867 115 E CB -0.003 29.708 29.700 0.018 0.000 0.888 115 E HN 0.703 nan 8.360 nan 0.000 0.510 116 D N -0.138 120.273 120.400 0.018 0.000 2.433 116 D HA 0.102 4.742 4.640 0.000 0.000 0.211 116 D C -0.387 175.921 176.300 0.012 0.000 1.114 116 D CA 0.127 54.135 54.000 0.014 0.000 0.837 116 D CB 0.509 41.316 40.800 0.011 0.000 0.984 116 D HN 0.155 nan 8.370 nan 0.000 0.505 117 D N 0.206 120.614 120.400 0.014 0.000 2.596 117 D HA 0.215 4.855 4.640 0.000 0.000 0.234 117 D C -0.862 175.442 176.300 0.008 0.000 1.181 117 D CA -0.344 53.662 54.000 0.009 0.000 0.856 117 D CB 2.485 43.288 40.800 0.005 0.000 1.498 117 D HN -0.111 nan 8.370 nan 0.000 0.446 118 S N 0.293 115.993 115.700 0.001 0.000 2.537 118 S HA 0.923 5.393 4.470 0.000 0.000 0.301 118 S C -0.336 174.250 174.600 -0.023 0.000 1.092 118 S CA -0.675 57.521 58.200 -0.006 0.000 1.048 118 S CB 2.010 65.209 63.200 -0.003 0.000 1.053 118 S HN 0.592 nan 8.310 nan 0.000 0.501 119 A N 0.000 122.796 122.820 -0.040 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 119 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486