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 1kc8_1_U 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 1.578 121.977 120.400 -0.001 0.000 2.352 2 K HA 0.169 4.489 4.320 0.000 0.000 0.194 2 K C 0.052 176.651 176.600 -0.001 0.000 1.038 2 K CA -0.188 56.099 56.287 -0.001 0.000 1.023 2 K CB 0.074 32.573 32.500 -0.000 0.000 0.840 2 K HN 0.653 nan 8.250 nan 0.000 0.519 3 Q N 2.099 121.899 119.800 -0.001 0.000 2.281 3 Q HA 0.088 4.428 4.340 0.000 0.000 0.267 3 Q C -2.069 173.930 176.000 -0.002 0.000 1.053 3 Q CA -1.809 53.993 55.803 -0.001 0.000 0.905 3 Q CB 0.943 29.680 28.738 -0.001 0.000 1.195 3 Q HN -0.018 nan 8.270 nan 0.000 0.398 4 P HA -0.256 nan 4.420 nan 0.000 0.217 4 P C 0.377 177.675 177.300 -0.003 0.000 1.158 4 P CA 1.385 64.484 63.100 -0.002 0.000 0.887 4 P CB 0.298 31.998 31.700 -0.001 0.000 0.792 5 D N -0.941 119.458 120.400 -0.002 0.000 2.123 5 D HA -0.150 4.490 4.640 0.000 0.000 0.196 5 D C 1.851 178.149 176.300 -0.003 0.000 0.992 5 D CA 1.207 55.205 54.000 -0.002 0.000 0.833 5 D CB -0.416 40.383 40.800 -0.002 0.000 0.954 5 D HN 0.217 nan 8.370 nan 0.000 0.455 6 K N 0.036 120.434 120.400 -0.003 0.000 2.103 6 K HA -0.071 4.249 4.320 0.000 0.000 0.204 6 K C 2.157 178.754 176.600 -0.005 0.000 1.052 6 K CA 0.621 56.906 56.287 -0.004 0.000 0.945 6 K CB 0.062 32.560 32.500 -0.003 0.000 0.722 6 K HN 0.138 nan 8.250 nan 0.000 0.443 7 Q N 0.795 120.592 119.800 -0.005 0.000 2.020 7 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 7 Q C 2.139 178.134 176.000 -0.008 0.000 0.982 7 Q CA 1.547 57.346 55.803 -0.006 0.000 0.838 7 Q CB -0.202 28.533 28.738 -0.005 0.000 0.899 7 Q HN 0.312 nan 8.270 nan 0.000 0.423 8 R N 0.701 121.197 120.500 -0.007 0.000 2.091 8 R HA -0.150 4.190 4.340 0.000 0.000 0.238 8 R C 2.399 178.693 176.300 -0.009 0.000 1.136 8 R CA 1.499 57.595 56.100 -0.008 0.000 0.959 8 R CB -0.316 29.980 30.300 -0.006 0.000 0.856 8 R HN 0.192 nan 8.270 nan 0.000 0.437 9 K N 1.195 121.591 120.400 -0.008 0.000 2.009 9 K HA -0.180 4.140 4.320 0.000 0.000 0.210 9 K C 2.200 178.793 176.600 -0.011 0.000 1.049 9 K CA 2.216 58.498 56.287 -0.008 0.000 0.929 9 K CB -0.155 32.342 32.500 -0.006 0.000 0.714 9 K HN 0.204 nan 8.250 nan 0.000 0.440 10 S N 0.128 115.821 115.700 -0.012 0.000 2.440 10 S HA -0.199 4.271 4.470 0.000 0.000 0.238 10 S C 1.924 176.510 174.600 -0.023 0.000 1.010 10 S CA 1.217 59.407 58.200 -0.016 0.000 0.972 10 S CB -0.270 62.922 63.200 -0.014 0.000 0.774 10 S HN 0.453 nan 8.310 nan 0.000 0.501 11 Q N 0.372 120.160 119.800 -0.021 0.000 2.137 11 Q HA 0.173 4.513 4.340 0.000 0.000 0.198 11 Q C 2.472 178.455 176.000 -0.027 0.000 0.960 11 Q CA 0.670 56.457 55.803 -0.026 0.000 0.847 11 Q CB -0.060 28.666 28.738 -0.020 0.000 0.915 11 Q HN 0.524 nan 8.270 nan 0.000 0.448 12 R N 0.176 120.664 120.500 -0.021 0.000 2.200 12 R HA 0.057 4.397 4.340 0.000 0.000 0.208 12 R C 1.269 177.557 176.300 -0.021 0.000 1.033 12 R CA 0.656 56.745 56.100 -0.019 0.000 1.000 12 R CB 0.345 30.637 30.300 -0.014 0.000 0.906 12 R HN 0.052 nan 8.270 nan 0.000 0.462 13 R N -0.396 120.093 120.500 -0.020 0.000 2.432 13 R HA 0.276 4.616 4.340 0.000 0.000 0.260 13 R C -0.106 176.181 176.300 -0.022 0.000 0.935 13 R CA -0.197 55.893 56.100 -0.017 0.000 1.080 13 R CB 1.140 31.434 30.300 -0.011 0.000 1.155 13 R HN -0.018 nan 8.270 nan 0.000 0.531 14 A N 3.099 125.897 122.820 -0.035 0.000 2.546 14 A HA 0.209 4.529 4.320 0.000 0.000 0.243 14 A C -2.085 175.468 177.584 -0.051 0.000 1.063 14 A CA -0.915 51.090 52.037 -0.053 0.000 0.757 14 A CB -0.081 18.871 19.000 -0.080 0.000 0.991 14 A HN -0.043 nan 8.150 nan 0.000 0.503 15 P HA 0.041 nan 4.420 nan 0.000 0.269 15 P C 1.198 178.496 177.300 -0.003 0.000 1.217 15 P CA -0.377 62.740 63.100 0.029 0.000 0.783 15 P CB 0.406 32.192 31.700 0.143 0.000 0.898 16 L N 1.226 122.471 121.223 0.038 0.000 2.010 16 L HA -0.282 4.058 4.340 0.000 0.000 0.219 16 L C 2.485 179.314 176.870 -0.069 0.000 1.077 16 L CA 1.905 56.730 54.840 -0.024 0.000 0.773 16 L CB -0.965 41.098 42.059 0.007 0.000 0.892 16 L HN 0.673 nan 8.230 nan 0.000 0.436 17 H N -0.608 118.436 119.070 -0.042 0.000 2.521 17 H HA -0.101 4.455 4.556 0.000 0.000 0.286 17 H C 1.346 176.720 175.328 0.077 0.000 1.034 17 H CA 1.105 57.193 56.048 0.066 0.000 1.278 17 H CB -0.267 29.564 29.762 0.115 0.000 1.386 17 H HN 0.508 nan 8.280 nan 0.000 0.567 18 E N 0.554 120.438 120.200 -0.526 0.000 2.479 18 E HA 0.097 4.447 4.350 0.000 0.000 0.193 18 E C 1.578 178.057 176.600 -0.202 0.000 1.049 18 E CA -0.254 55.901 56.400 -0.408 0.000 0.870 18 E CB 0.367 29.818 29.700 -0.414 0.000 0.944 18 E HN 0.462 nan 8.360 nan 0.000 0.492 19 R N -0.343 120.022 120.500 -0.225 0.000 2.280 19 R HA 0.073 4.413 4.340 0.000 0.000 0.195 19 R C 1.469 177.663 176.300 -0.176 0.000 0.935 19 R CA 0.114 56.100 56.100 -0.191 0.000 1.033 19 R CB 0.156 30.336 30.300 -0.201 0.000 0.964 19 R HN 0.252 nan 8.270 nan 0.000 0.489 20 H N 2.110 121.154 119.070 -0.043 0.000 2.387 20 H HA -0.117 4.439 4.556 0.000 0.000 0.299 20 H C 1.671 176.980 175.328 -0.030 0.000 1.099 20 H CA 1.455 57.487 56.048 -0.027 0.000 1.315 20 H CB 0.150 29.902 29.762 -0.016 0.000 1.380 20 H HN 0.266 nan 8.280 nan 0.000 0.513 21 K N 1.032 121.472 120.400 0.068 0.000 2.515 21 K HA -0.077 4.243 4.320 0.000 0.000 0.196 21 K C 1.385 177.988 176.600 0.005 0.000 1.038 21 K CA 0.886 57.190 56.287 0.028 0.000 0.967 21 K CB 0.050 32.553 32.500 0.006 0.000 0.780 21 K HN 0.325 nan 8.250 nan 0.000 0.483 22 Q N 0.987 120.781 119.800 -0.011 0.000 2.392 22 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 22 Q C 0.790 176.785 176.000 -0.008 0.000 0.917 22 Q CA 0.392 56.185 55.803 -0.017 0.000 0.939 22 Q CB 0.920 29.637 28.738 -0.035 0.000 1.063 22 Q HN 0.332 nan 8.270 nan 0.000 0.516 23 V N -1.955 117.962 119.914 0.004 0.000 2.887 23 V HA 0.378 4.498 4.120 0.000 0.000 0.370 23 V C -0.035 176.069 176.094 0.018 0.000 1.322 23 V CA -0.575 61.732 62.300 0.010 0.000 1.267 23 V CB -0.242 31.589 31.823 0.013 0.000 1.344 23 V HN 0.055 nan 8.190 nan 0.000 0.573 24 R N 1.293 121.801 120.500 0.014 0.000 2.500 24 R HA 0.880 5.220 4.340 0.000 0.000 0.277 24 R C -0.126 176.179 176.300 0.007 0.000 1.026 24 R CA 0.334 56.441 56.100 0.011 0.000 1.058 24 R CB 1.879 32.185 30.300 0.010 0.000 1.078 24 R HN 0.586 nan 8.270 nan 0.000 0.509 25 A N 0.954 123.777 122.820 0.006 0.000 2.498 25 A HA 0.407 4.727 4.320 0.000 0.000 0.298 25 A C -0.511 177.078 177.584 0.008 0.000 1.075 25 A CA -0.617 51.424 52.037 0.007 0.000 0.714 25 A CB 1.895 20.899 19.000 0.007 0.000 1.299 25 A HN 0.558 nan 8.150 nan 0.000 0.407 26 T N 1.058 115.619 114.554 0.011 0.000 2.926 26 T HA 0.440 4.790 4.350 0.000 0.000 0.307 26 T C -0.024 174.686 174.700 0.017 0.000 1.059 26 T CA 0.262 62.370 62.100 0.014 0.000 1.122 26 T CB -0.397 68.480 68.868 0.015 0.000 0.972 26 T HN 0.397 nan 8.240 nan 0.000 0.545 27 L N 3.554 124.790 121.223 0.022 0.000 2.343 27 L HA 0.407 4.747 4.340 0.000 0.000 0.275 27 L C 1.084 177.974 176.870 0.034 0.000 1.056 27 L CA -0.930 53.928 54.840 0.031 0.000 0.804 27 L CB 1.605 43.692 42.059 0.045 0.000 1.203 27 L HN 0.791 nan 8.230 nan 0.000 0.440 28 S N 1.341 117.063 115.700 0.037 0.000 2.572 28 S HA 0.099 4.569 4.470 0.000 0.000 0.267 28 S C 1.195 175.815 174.600 0.034 0.000 1.361 28 S CA -0.036 58.184 58.200 0.032 0.000 1.009 28 S CB 1.146 64.366 63.200 0.033 0.000 0.888 28 S HN 0.728 nan 8.310 nan 0.000 0.553 29 A N 1.348 124.184 122.820 0.026 0.000 1.908 29 A HA -0.143 4.177 4.320 0.000 0.000 0.218 29 A C 1.890 179.488 177.584 0.022 0.000 1.181 29 A CA 1.832 53.882 52.037 0.022 0.000 0.627 29 A CB -1.101 17.908 19.000 0.015 0.000 0.818 29 A HN 0.912 nan 8.150 nan 0.000 0.445 30 D N 0.109 120.522 120.400 0.023 0.000 2.084 30 D HA -0.132 4.508 4.640 0.000 0.000 0.194 30 D C 2.020 178.338 176.300 0.029 0.000 0.990 30 D CA 1.310 55.320 54.000 0.017 0.000 0.826 30 D CB -0.436 40.374 40.800 0.017 0.000 0.971 30 D HN 0.461 nan 8.370 nan 0.000 0.453 31 L N 0.611 121.874 121.223 0.066 0.000 2.042 31 L HA -0.157 4.183 4.340 0.000 0.000 0.210 31 L C 2.677 179.635 176.870 0.146 0.000 1.076 31 L CA 1.127 56.050 54.840 0.138 0.000 0.749 31 L CB -0.310 41.841 42.059 0.153 0.000 0.893 31 L HN -0.037 nan 8.230 nan 0.000 0.432 32 R N -0.162 120.392 120.500 0.089 0.000 2.091 32 R HA -0.229 4.111 4.340 0.000 0.000 0.238 32 R C 2.230 178.561 176.300 0.053 0.000 1.136 32 R CA 1.640 57.786 56.100 0.076 0.000 0.959 32 R CB -0.299 30.029 30.300 0.046 0.000 0.856 32 R HN 0.271 nan 8.270 nan 0.000 0.437 33 E N 1.181 121.394 120.200 0.021 0.000 2.047 33 E HA -0.200 4.150 4.350 0.000 0.000 0.191 33 E C 1.780 178.347 176.600 -0.055 0.000 0.987 33 E CA 1.471 57.864 56.400 -0.011 0.000 0.799 33 E CB -0.015 29.674 29.700 -0.018 0.000 0.752 33 E HN 0.297 nan 8.360 nan 0.000 0.449 34 E N -1.474 118.664 120.200 -0.103 0.000 2.077 34 E HA -0.177 4.173 4.350 0.000 0.000 0.193 34 E C 1.033 177.367 176.600 -0.443 0.000 0.989 34 E CA 1.173 57.385 56.400 -0.313 0.000 0.800 34 E CB -0.029 29.400 29.700 -0.453 0.000 0.746 34 E HN 0.450 nan 8.360 nan 0.000 0.452 35 Y N -1.464 118.836 120.300 0.000 0.000 2.445 35 Y HA 0.306 4.856 4.550 0.000 0.000 0.247 35 Y C 1.057 176.957 175.900 -0.000 0.000 1.129 35 Y CA 0.155 58.255 58.100 -0.001 0.000 1.251 35 Y CB 1.478 39.937 38.460 -0.001 0.000 1.176 35 Y HN 0.113 nan 8.280 nan 0.000 0.522 36 G N 1.406 110.271 108.800 0.108 0.000 2.272 36 G HA2 -0.244 3.716 3.960 0.000 0.000 0.280 36 G HA3 -0.244 3.716 3.960 0.000 0.000 0.280 36 G C -0.339 174.603 174.900 0.071 0.000 1.067 36 G CA 0.045 45.186 45.100 0.068 0.000 0.902 36 G HN 0.400 nan 8.290 nan 0.000 0.500 37 Q N -2.027 117.821 119.800 0.081 0.000 2.416 37 Q HA 0.547 4.888 4.340 0.000 0.000 0.281 37 Q C 0.927 176.956 176.000 0.047 0.000 1.067 37 Q CA -1.002 54.834 55.803 0.056 0.000 0.809 37 Q CB 1.627 30.395 28.738 0.050 0.000 1.418 37 Q HN 0.208 nan 8.270 nan 0.000 0.411 38 R N 0.752 121.270 120.500 0.031 0.000 2.189 38 R HA 0.082 4.422 4.340 0.000 0.000 0.203 38 R C 0.156 176.470 176.300 0.023 0.000 1.012 38 R CA 0.986 57.101 56.100 0.026 0.000 1.015 38 R CB 0.492 30.804 30.300 0.019 0.000 0.938 38 R HN 0.705 nan 8.270 nan 0.000 0.472 39 N N -1.304 117.406 118.700 0.017 0.000 2.972 39 N HA 0.332 5.072 4.740 0.000 0.000 0.262 39 N C -1.702 173.806 175.510 -0.003 0.000 1.478 39 N CA -0.800 52.256 53.050 0.009 0.000 0.841 39 N CB 2.130 40.622 38.487 0.008 0.000 1.512 39 N HN -0.098 nan 8.380 nan 0.000 0.548 40 V N -0.536 119.372 119.914 -0.010 0.000 3.216 40 V HA 0.395 4.515 4.120 0.000 0.000 0.302 40 V C -1.093 174.991 176.094 -0.017 0.000 1.286 40 V CA -0.948 61.336 62.300 -0.027 0.000 1.048 40 V CB 2.476 34.268 31.823 -0.051 0.000 1.081 40 V HN 0.797 nan 8.190 nan 0.000 0.442 41 R N 3.271 123.759 120.500 -0.020 0.000 2.291 41 R HA 0.430 4.770 4.340 0.000 0.000 0.333 41 R C -0.836 175.462 176.300 -0.003 0.000 1.082 41 R CA -0.285 55.816 56.100 0.002 0.000 0.948 41 R CB 0.523 30.829 30.300 0.011 0.000 1.009 41 R HN 0.640 nan 8.270 nan 0.000 0.460 42 V N 5.501 125.417 119.914 0.004 0.000 2.625 42 V HA -0.115 4.005 4.120 0.000 0.000 0.305 42 V C 0.692 176.788 176.094 0.003 0.000 1.055 42 V CA 0.733 63.033 62.300 0.000 0.000 1.209 42 V CB 0.020 31.846 31.823 0.005 0.000 0.877 42 V HN 0.834 nan 8.190 nan 0.000 0.489 43 N N 2.890 121.586 118.700 -0.007 0.000 2.404 43 N HA 0.474 5.215 4.740 0.000 0.000 0.297 43 N C 0.732 176.238 175.510 -0.007 0.000 1.163 43 N CA -0.232 52.814 53.050 -0.007 0.000 0.864 43 N CB 2.027 40.503 38.487 -0.019 0.000 1.247 43 N HN 0.687 nan 8.380 nan 0.000 0.510 44 A N 0.465 123.280 122.820 -0.007 0.000 2.263 44 A HA 0.063 4.383 4.320 0.000 0.000 0.205 44 A C 1.400 178.980 177.584 -0.007 0.000 1.226 44 A CA 1.186 53.218 52.037 -0.009 0.000 0.810 44 A CB -0.720 18.272 19.000 -0.015 0.000 0.784 44 A HN 0.766 nan 8.150 nan 0.000 0.486 45 G N -1.185 107.610 108.800 -0.008 0.000 2.748 45 G HA2 0.157 4.117 3.960 0.000 0.000 0.204 45 G HA3 0.157 4.117 3.960 0.000 0.000 0.204 45 G C 0.005 174.903 174.900 -0.005 0.000 1.095 45 G CA -0.034 45.062 45.100 -0.007 0.000 0.775 45 G HN 0.402 nan 8.290 nan 0.000 0.531 46 D N 1.053 121.449 120.400 -0.007 0.000 2.362 46 D HA 0.303 4.943 4.640 0.000 0.000 0.238 46 D C 0.051 176.352 176.300 0.002 0.000 1.212 46 D CA 0.721 54.719 54.000 -0.004 0.000 0.902 46 D CB 0.785 41.580 40.800 -0.008 0.000 1.180 46 D HN -0.108 nan 8.370 nan 0.000 0.445 47 T N 0.279 114.836 114.554 0.006 0.000 2.895 47 T HA 0.558 4.908 4.350 0.000 0.000 0.283 47 T C -0.438 174.268 174.700 0.010 0.000 1.014 47 T CA -0.542 61.564 62.100 0.009 0.000 1.037 47 T CB 1.517 70.392 68.868 0.013 0.000 1.006 47 T HN 0.039 nan 8.240 nan 0.000 0.468 48 V N 2.564 122.484 119.914 0.011 0.000 3.087 48 V HA 0.502 4.622 4.120 0.000 0.000 0.306 48 V C -1.346 174.757 176.094 0.015 0.000 1.187 48 V CA -1.003 61.304 62.300 0.012 0.000 0.999 48 V CB 2.496 34.323 31.823 0.007 0.000 1.049 48 V HN 1.006 nan 8.190 nan 0.000 0.431 49 E N 3.105 123.316 120.200 0.019 0.000 2.176 49 E HA 0.664 5.014 4.350 0.000 0.000 0.267 49 E C -1.313 175.303 176.600 0.028 0.000 0.893 49 E CA -0.760 55.655 56.400 0.025 0.000 0.761 49 E CB 2.073 31.788 29.700 0.025 0.000 1.133 49 E HN 0.299 nan 8.360 nan 0.000 0.409 50 V N 5.192 125.129 119.914 0.038 0.000 2.439 50 V HA -0.001 4.119 4.120 0.000 0.000 0.271 50 V C 0.876 177.000 176.094 0.050 0.000 1.040 50 V CA 0.052 62.381 62.300 0.049 0.000 1.002 50 V CB 0.236 32.110 31.823 0.084 0.000 1.000 50 V HN 0.799 nan 8.190 nan 0.000 0.477 51 L N 4.257 125.504 121.223 0.040 0.000 2.616 51 L HA 0.281 4.621 4.340 0.000 0.000 0.229 51 L C 1.914 178.805 176.870 0.036 0.000 1.110 51 L CA 0.177 55.037 54.840 0.034 0.000 0.884 51 L CB -0.046 42.028 42.059 0.025 0.000 1.115 51 L HN 0.566 nan 8.230 nan 0.000 0.481 52 R N -0.497 120.030 120.500 0.045 0.000 2.562 52 R HA 0.261 4.601 4.340 0.000 0.000 0.191 52 R C 1.139 177.473 176.300 0.056 0.000 0.835 52 R CA 0.697 56.823 56.100 0.042 0.000 1.036 52 R CB -0.285 30.034 30.300 0.033 0.000 1.437 52 R HN 0.189 nan 8.270 nan 0.000 0.654 53 G N 1.216 110.069 108.800 0.088 0.000 2.393 53 G HA2 -0.117 3.843 3.960 0.000 0.000 0.268 53 G HA3 -0.117 3.843 3.960 0.000 0.000 0.268 53 G C 0.332 175.294 174.900 0.103 0.000 1.472 53 G CA 0.126 45.298 45.100 0.121 0.000 1.059 53 G HN 0.036 nan 8.290 nan 0.000 0.555 54 D N -0.871 119.599 120.400 0.117 0.000 2.317 54 D HA 0.023 4.663 4.640 0.000 0.000 0.211 54 D C 1.658 177.830 176.300 -0.213 0.000 0.966 54 D CA 0.577 54.529 54.000 -0.080 0.000 0.876 54 D CB 0.018 40.709 40.800 -0.183 0.000 0.927 54 D HN 0.226 nan 8.370 nan 0.000 0.519 55 F N 0.744 120.690 119.950 -0.008 0.000 2.693 55 F HA 0.344 4.871 4.527 0.000 0.000 0.303 55 F C 1.157 176.955 175.800 -0.004 0.000 1.097 55 F CA -0.659 57.337 58.000 -0.007 0.000 1.330 55 F CB -0.414 38.580 39.000 -0.010 0.000 1.067 55 F HN -0.241 nan 8.300 nan 0.000 0.565 56 A N 0.355 123.253 122.820 0.129 0.000 2.565 56 A HA 0.380 4.700 4.320 0.000 0.000 0.237 56 A C 1.571 179.190 177.584 0.059 0.000 1.053 56 A CA 1.105 53.192 52.037 0.082 0.000 0.755 56 A CB -0.641 18.388 19.000 0.048 0.000 0.980 56 A HN 0.929 nan 8.150 nan 0.000 0.506 57 G N 1.469 110.302 108.800 0.055 0.000 2.345 57 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 57 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 57 G C 0.221 175.151 174.900 0.051 0.000 1.058 57 G CA 0.311 45.436 45.100 0.041 0.000 0.632 57 G HN 0.878 nan 8.290 nan 0.000 0.508 58 E N 1.266 121.512 120.200 0.077 0.000 2.404 58 E HA 0.509 4.859 4.350 0.000 0.000 0.261 58 E C -0.001 176.636 176.600 0.062 0.000 1.074 58 E CA 0.240 56.689 56.400 0.081 0.000 0.917 58 E CB 0.835 30.617 29.700 0.137 0.000 0.965 58 E HN 0.505 nan 8.360 nan 0.000 0.433 59 E N -0.347 119.882 120.200 0.048 0.000 2.299 59 E HA 0.678 5.028 4.350 0.000 0.000 0.265 59 E C -0.681 175.935 176.600 0.027 0.000 0.911 59 E CA -0.794 55.626 56.400 0.033 0.000 0.789 59 E CB 2.098 31.815 29.700 0.027 0.000 1.246 59 E HN 0.568 nan 8.360 nan 0.000 0.427 60 G N 0.970 109.781 108.800 0.018 0.000 2.387 60 G HA2 0.127 4.087 3.960 0.000 0.000 0.294 60 G HA3 0.127 4.087 3.960 0.000 0.000 0.294 60 G C -1.619 173.286 174.900 0.008 0.000 1.509 60 G CA -0.844 44.264 45.100 0.013 0.000 0.806 60 G HN 0.508 nan 8.290 nan 0.000 0.546 61 E N 0.060 120.265 120.200 0.008 0.000 2.313 61 E HA 0.438 4.788 4.350 0.000 0.000 0.276 61 E C -0.122 176.482 176.600 0.007 0.000 1.031 61 E CA -0.628 55.777 56.400 0.008 0.000 0.857 61 E CB 1.352 31.057 29.700 0.008 0.000 1.040 61 E HN 0.248 nan 8.360 nan 0.000 0.408 62 V N 6.943 126.861 119.914 0.007 0.000 2.421 62 V HA -0.049 4.071 4.120 0.000 0.000 0.271 62 V C 1.191 177.293 176.094 0.012 0.000 1.031 62 V CA -0.085 62.221 62.300 0.010 0.000 1.032 62 V CB 0.322 32.148 31.823 0.006 0.000 1.009 62 V HN 0.763 nan 8.190 nan 0.000 0.477 63 I N 3.364 123.950 120.570 0.027 0.000 2.716 63 I HA 0.115 4.285 4.170 0.000 0.000 0.259 63 I C 0.897 177.008 176.117 -0.009 0.000 1.172 63 I CA 0.902 62.215 61.300 0.022 0.000 1.478 63 I CB -0.810 37.219 38.000 0.049 0.000 1.104 63 I HN 0.746 nan 8.210 nan 0.000 0.439 64 N N -0.717 117.968 118.700 -0.024 0.000 2.504 64 N HA 0.419 5.159 4.740 0.000 0.000 0.268 64 N C -1.651 173.795 175.510 -0.106 0.000 1.184 64 N CA -0.290 52.689 53.050 -0.118 0.000 0.875 64 N CB 2.244 40.545 38.487 -0.309 0.000 1.630 64 N HN -0.268 nan 8.380 nan 0.000 0.486 65 V N 1.942 121.798 119.914 -0.098 0.000 2.447 65 V HA 0.364 4.484 4.120 0.000 0.000 0.292 65 V C -1.152 174.899 176.094 -0.072 0.000 1.021 65 V CA -0.794 61.471 62.300 -0.059 0.000 0.850 65 V CB 1.408 33.221 31.823 -0.017 0.000 1.005 65 V HN 0.692 nan 8.190 nan 0.000 0.426 66 D N 4.333 124.688 120.400 -0.075 0.000 2.329 66 D HA 0.348 4.988 4.640 0.000 0.000 0.232 66 D C 0.813 177.082 176.300 -0.053 0.000 1.088 66 D CA -0.295 53.664 54.000 -0.069 0.000 0.835 66 D CB 1.927 42.684 40.800 -0.071 0.000 1.078 66 D HN 0.407 nan 8.370 nan 0.000 0.495 67 L N 2.960 124.143 121.223 -0.067 0.000 2.109 67 L HA -0.084 4.256 4.340 0.000 0.000 0.207 67 L C 2.081 178.903 176.870 -0.081 0.000 1.086 67 L CA 0.609 55.391 54.840 -0.097 0.000 0.760 67 L CB -0.125 41.843 42.059 -0.153 0.000 0.910 67 L HN 0.517 nan 8.230 nan 0.000 0.437 68 D N 0.906 121.269 120.400 -0.061 0.000 2.078 68 D HA -0.202 4.438 4.640 0.000 0.000 0.193 68 D C 1.678 177.956 176.300 -0.036 0.000 0.990 68 D CA 1.390 55.362 54.000 -0.047 0.000 0.827 68 D CB 0.209 40.988 40.800 -0.035 0.000 0.975 68 D HN 0.231 nan 8.370 nan 0.000 0.451 69 K N 0.056 120.439 120.400 -0.027 0.000 2.444 69 K HA 0.267 4.587 4.320 0.000 0.000 0.193 69 K C 0.548 177.140 176.600 -0.014 0.000 1.024 69 K CA 0.412 56.690 56.287 -0.015 0.000 1.077 69 K CB 0.382 32.882 32.500 -0.000 0.000 0.833 69 K HN 0.169 nan 8.250 nan 0.000 0.517 70 A N 0.993 123.797 122.820 -0.027 0.000 2.415 70 A HA -0.158 4.162 4.320 0.000 0.000 0.292 70 A C -0.135 177.446 177.584 -0.006 0.000 1.452 70 A CA 0.555 52.578 52.037 -0.024 0.000 0.750 70 A CB -1.741 17.243 19.000 -0.026 0.000 1.099 70 A HN 0.092 nan 8.150 nan 0.000 0.391 71 V N 1.176 121.092 119.914 0.004 0.000 3.114 71 V HA 0.822 4.942 4.120 0.000 0.000 0.308 71 V C 0.136 176.259 176.094 0.048 0.000 1.168 71 V CA -0.151 62.166 62.300 0.028 0.000 1.015 71 V CB 2.393 34.244 31.823 0.047 0.000 1.050 71 V HN 1.107 nan 8.190 nan 0.000 0.433 72 I N -0.702 119.915 120.570 0.077 0.000 2.828 72 I HA 0.736 4.906 4.170 0.000 0.000 0.302 72 I C -1.300 174.950 176.117 0.221 0.000 1.101 72 I CA -0.738 60.624 61.300 0.103 0.000 1.031 72 I CB 2.501 40.526 38.000 0.041 0.000 1.231 72 I HN 0.551 nan 8.210 nan 0.000 0.427 73 H N 3.649 122.688 119.070 -0.052 0.000 2.488 73 H HA 0.676 5.232 4.556 0.000 0.000 0.322 73 H C -0.710 174.578 175.328 -0.067 0.000 1.078 73 H CA -0.743 55.264 56.048 -0.067 0.000 1.260 73 H CB 2.008 31.739 29.762 -0.052 0.000 1.425 73 H HN 0.423 nan 8.280 nan 0.000 0.471 74 V N 2.878 122.783 119.914 -0.014 0.000 2.555 74 V HA 0.131 4.251 4.120 0.000 0.000 0.302 74 V C 0.438 176.506 176.094 -0.043 0.000 1.038 74 V CA -1.087 61.196 62.300 -0.028 0.000 0.887 74 V CB 1.858 33.645 31.823 -0.059 0.000 0.991 74 V HN 0.777 nan 8.190 nan 0.000 0.434 75 E N 3.507 123.700 120.200 -0.012 0.000 2.465 75 E HA -0.019 4.331 4.350 0.000 0.000 0.260 75 E C 0.118 176.709 176.600 -0.014 0.000 0.980 75 E CA 0.496 56.891 56.400 -0.008 0.000 0.927 75 E CB 0.218 29.922 29.700 0.006 0.000 0.934 75 E HN 0.759 nan 8.360 nan 0.000 0.459 76 D N 1.564 121.957 120.400 -0.012 0.000 2.911 76 D HA -0.162 4.478 4.640 0.000 0.000 0.199 76 D C -0.555 175.749 176.300 0.007 0.000 1.041 76 D CA 0.964 54.972 54.000 0.014 0.000 1.013 76 D CB -1.043 39.780 40.800 0.038 0.000 1.093 76 D HN 0.252 nan 8.370 nan 0.000 0.431 77 V N 2.117 121.958 119.914 -0.121 0.000 2.222 77 V HA 0.370 4.490 4.120 0.000 0.000 0.253 77 V C 1.001 176.855 176.094 -0.399 0.000 1.210 77 V CA 0.716 62.771 62.300 -0.408 0.000 1.079 77 V CB 0.604 32.075 31.823 -0.587 0.000 1.265 77 V HN 0.318 nan 8.190 nan 0.000 0.494 78 T N 1.937 116.422 114.554 -0.115 0.000 2.858 78 T HA 0.841 5.191 4.350 0.000 0.000 0.285 78 T C -0.763 174.000 174.700 0.105 0.000 1.052 78 T CA -0.900 61.171 62.100 -0.049 0.000 1.009 78 T CB 2.056 70.918 68.868 -0.010 0.000 1.241 78 T HN 0.162 nan 8.240 nan 0.000 0.542 79 L N 0.509 121.763 121.223 0.051 0.000 2.381 79 L HA 0.606 4.946 4.340 0.000 0.000 0.268 79 L C -0.590 176.305 176.870 0.042 0.000 0.997 79 L CA -1.096 53.790 54.840 0.075 0.000 0.818 79 L CB 2.247 44.336 42.059 0.051 0.000 1.310 79 L HN 0.817 nan 8.230 nan 0.000 0.416 80 E N 3.336 123.561 120.200 0.042 0.000 2.105 80 E HA 0.191 4.541 4.350 0.000 0.000 0.285 80 E C -0.678 175.933 176.600 0.018 0.000 1.055 80 E CA -0.216 56.200 56.400 0.026 0.000 0.843 80 E CB 0.616 30.330 29.700 0.023 0.000 1.067 80 E HN 0.267 nan 8.360 nan 0.000 0.398 81 K N 2.385 122.794 120.400 0.014 0.000 2.136 81 K HA 0.140 4.460 4.320 0.000 0.000 0.237 81 K C 1.015 177.620 176.600 0.009 0.000 1.048 81 K CA 0.091 56.385 56.287 0.011 0.000 0.880 81 K CB 0.485 32.990 32.500 0.009 0.000 1.105 81 K HN 0.523 nan 8.250 nan 0.000 0.507 82 T N 0.996 115.555 114.554 0.008 0.000 2.812 82 T HA -0.139 4.211 4.350 0.000 0.000 0.264 82 T C 1.203 175.907 174.700 0.006 0.000 1.042 82 T CA 1.835 63.938 62.100 0.006 0.000 1.140 82 T CB -0.378 68.493 68.868 0.005 0.000 0.870 82 T HN 0.710 nan 8.240 nan 0.000 0.445 83 D N 0.728 121.131 120.400 0.006 0.000 2.378 83 D HA 0.189 4.829 4.640 0.000 0.000 0.222 83 D C 1.541 177.844 176.300 0.006 0.000 0.980 83 D CA 0.894 54.898 54.000 0.006 0.000 0.907 83 D CB -0.593 40.210 40.800 0.006 0.000 0.899 83 D HN 0.507 nan 8.370 nan 0.000 0.527 84 G N -0.179 108.626 108.800 0.007 0.000 2.238 84 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 84 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 84 G C 0.096 175.001 174.900 0.010 0.000 0.996 84 G CA 0.028 45.133 45.100 0.008 0.000 0.632 84 G HN 0.596 nan 8.290 nan 0.000 0.503 85 E N 0.868 121.073 120.200 0.009 0.000 2.418 85 E HA 0.419 4.769 4.350 0.000 0.000 0.261 85 E C -0.145 176.461 176.600 0.011 0.000 1.070 85 E CA 0.018 56.424 56.400 0.010 0.000 0.931 85 E CB 0.343 30.049 29.700 0.009 0.000 0.954 85 E HN 0.369 nan 8.360 nan 0.000 0.439 86 E N 2.587 122.794 120.200 0.011 0.000 2.155 86 E HA 0.320 4.670 4.350 0.000 0.000 0.264 86 E C -1.283 175.319 176.600 0.004 0.000 0.886 86 E CA -0.846 55.561 56.400 0.011 0.000 0.752 86 E CB 1.401 31.110 29.700 0.015 0.000 1.133 86 E HN 0.372 nan 8.360 nan 0.000 0.414 87 V N 1.982 121.892 119.914 -0.006 0.000 2.815 87 V HA 0.718 4.838 4.120 0.000 0.000 0.314 87 V C -2.502 173.547 176.094 -0.075 0.000 1.064 87 V CA -2.618 59.667 62.300 -0.025 0.000 0.952 87 V CB 1.434 33.246 31.823 -0.017 0.000 1.020 87 V HN 0.571 nan 8.190 nan 0.000 0.439 88 P HA 0.208 nan 4.420 nan 0.000 0.271 88 P C -0.972 176.115 177.300 -0.354 0.000 1.216 88 P CA -0.183 62.727 63.100 -0.317 0.000 0.776 88 P CB 0.931 32.300 31.700 -0.552 0.000 0.881 89 R N 4.680 124.959 120.500 -0.369 0.000 2.233 89 R HA 0.425 4.765 4.340 0.000 0.000 0.334 89 R C -2.502 173.596 176.300 -0.336 0.000 1.037 89 R CA -2.745 53.176 56.100 -0.298 0.000 0.920 89 R CB -0.849 29.267 30.300 -0.308 0.000 1.137 89 R HN 0.280 nan 8.270 nan 0.000 0.492 90 P HA -0.049 nan 4.420 nan 0.000 0.263 90 P C -0.849 176.389 177.300 -0.105 0.000 1.175 90 P CA 0.426 63.437 63.100 -0.149 0.000 0.761 90 P CB 0.475 32.148 31.700 -0.045 0.000 0.794 91 L N 2.069 123.254 121.223 -0.063 0.000 2.354 91 L HA 0.445 4.785 4.340 0.000 0.000 0.264 91 L C 0.213 177.076 176.870 -0.012 0.000 1.008 91 L CA -0.894 53.917 54.840 -0.049 0.000 0.819 91 L CB 2.033 44.051 42.059 -0.069 0.000 1.339 91 L HN 0.290 nan 8.230 nan 0.000 0.420 92 D N 0.580 120.977 120.400 -0.005 0.000 2.249 92 D HA 0.063 4.703 4.640 0.000 0.000 0.246 92 D C 1.159 177.461 176.300 0.003 0.000 1.114 92 D CA -0.151 53.850 54.000 0.002 0.000 0.854 92 D CB 2.000 42.803 40.800 0.004 0.000 1.132 92 D HN 0.731 nan 8.370 nan 0.000 0.461 93 T N 0.454 115.011 114.554 0.004 0.000 2.869 93 T HA -0.227 4.123 4.350 0.000 0.000 0.270 93 T C 1.754 176.458 174.700 0.007 0.000 1.082 93 T CA 1.565 63.669 62.100 0.005 0.000 1.123 93 T CB -0.109 68.763 68.868 0.006 0.000 0.856 93 T HN 0.258 nan 8.240 nan 0.000 0.499 94 S N 1.655 117.359 115.700 0.006 0.000 2.474 94 S HA -0.039 4.431 4.470 0.000 0.000 0.235 94 S C 1.387 175.994 174.600 0.011 0.000 0.997 94 S CA 0.643 58.848 58.200 0.008 0.000 0.949 94 S CB -0.572 62.632 63.200 0.007 0.000 0.766 94 S HN 0.613 nan 8.310 nan 0.000 0.517 95 N N 0.702 119.409 118.700 0.012 0.000 2.238 95 N HA 0.271 5.011 4.740 0.000 0.000 0.222 95 N C -0.783 174.738 175.510 0.018 0.000 1.133 95 N CA 0.060 53.120 53.050 0.017 0.000 0.854 95 N CB 1.224 39.724 38.487 0.022 0.000 1.041 95 N HN 0.185 nan 8.380 nan 0.000 0.510 96 V N 0.480 120.402 119.914 0.014 0.000 3.001 96 V HA 0.483 4.604 4.120 0.000 0.000 0.314 96 V C -0.336 175.766 176.094 0.014 0.000 1.099 96 V CA -0.933 61.375 62.300 0.013 0.000 0.989 96 V CB 3.397 35.224 31.823 0.007 0.000 1.040 96 V HN 0.047 nan 8.190 nan 0.000 0.434 97 R N 2.234 122.743 120.500 0.015 0.000 2.538 97 R HA 0.617 4.957 4.340 0.000 0.000 0.292 97 R C -1.876 174.433 176.300 0.016 0.000 1.008 97 R CA -0.443 55.667 56.100 0.016 0.000 0.896 97 R CB 1.999 32.310 30.300 0.018 0.000 1.187 97 R HN 0.502 nan 8.270 nan 0.000 0.440 98 V N 4.396 124.319 119.914 0.014 0.000 2.470 98 V HA 0.079 4.199 4.120 0.000 0.000 0.276 98 V C 1.410 177.516 176.094 0.021 0.000 1.040 98 V CA 0.437 62.745 62.300 0.013 0.000 1.008 98 V CB 1.122 32.949 31.823 0.006 0.000 0.990 98 V HN 1.016 nan 8.190 nan 0.000 0.477 99 T N -0.571 113.996 114.554 0.022 0.000 2.990 99 T HA 0.179 4.529 4.350 0.000 0.000 0.250 99 T C 0.281 175.000 174.700 0.032 0.000 1.041 99 T CA 0.036 62.152 62.100 0.027 0.000 1.010 99 T CB 0.446 69.328 68.868 0.024 0.000 1.003 99 T HN 0.604 nan 8.240 nan 0.000 0.499 100 D N 0.159 120.575 120.400 0.026 0.000 2.859 100 D HA 0.444 5.084 4.640 0.000 0.000 0.223 100 D C -1.454 174.856 176.300 0.016 0.000 1.218 100 D CA -0.513 53.504 54.000 0.029 0.000 0.850 100 D CB 2.459 43.273 40.800 0.024 0.000 1.656 100 D HN 0.188 nan 8.370 nan 0.000 0.484 101 L N 1.998 123.231 121.223 0.016 0.000 2.334 101 L HA 0.345 4.685 4.340 0.000 0.000 0.276 101 L C 0.018 176.882 176.870 -0.011 0.000 1.014 101 L CA -0.891 53.941 54.840 -0.013 0.000 0.815 101 L CB 1.926 43.955 42.059 -0.051 0.000 1.268 101 L HN 0.307 nan 8.230 nan 0.000 0.428 102 D N 3.754 124.141 120.400 -0.021 0.000 2.347 102 D HA 0.236 4.876 4.640 0.000 0.000 0.235 102 D C -0.100 176.183 176.300 -0.028 0.000 1.149 102 D CA -0.101 53.890 54.000 -0.016 0.000 0.850 102 D CB 1.181 41.973 40.800 -0.014 0.000 1.061 102 D HN 0.410 nan 8.370 nan 0.000 0.487 103 L N 3.611 124.823 121.223 -0.019 0.000 3.062 103 L HA 0.221 4.561 4.340 0.000 0.000 0.255 103 L C 1.549 178.410 176.870 -0.014 0.000 1.274 103 L CA -0.208 54.616 54.840 -0.026 0.000 1.047 103 L CB 0.253 42.302 42.059 -0.016 0.000 1.402 103 L HN 0.331 nan 8.230 nan 0.000 0.550 104 E N 0.205 120.397 120.200 -0.013 0.000 2.401 104 E HA -0.148 4.202 4.350 0.000 0.000 0.199 104 E C 0.387 176.980 176.600 -0.012 0.000 1.023 104 E CA 0.560 56.955 56.400 -0.009 0.000 0.859 104 E CB 0.206 29.902 29.700 -0.008 0.000 0.780 104 E HN 0.329 nan 8.360 nan 0.000 0.523 105 D N 0.511 120.899 120.400 -0.020 0.000 2.280 105 D HA 0.022 4.662 4.640 0.000 0.000 0.243 105 D C 0.481 176.768 176.300 -0.021 0.000 1.129 105 D CA -0.011 53.976 54.000 -0.022 0.000 0.848 105 D CB 1.035 41.816 40.800 -0.032 0.000 1.107 105 D HN -0.044 nan 8.370 nan 0.000 0.471 106 E N 2.693 122.884 120.200 -0.015 0.000 2.058 106 E HA -0.211 4.139 4.350 0.000 0.000 0.194 106 E C 1.504 178.094 176.600 -0.016 0.000 0.997 106 E CA 1.201 57.594 56.400 -0.011 0.000 0.801 106 E CB 0.253 29.949 29.700 -0.007 0.000 0.746 106 E HN 0.499 nan 8.360 nan 0.000 0.450 107 K N 0.628 121.015 120.400 -0.022 0.000 2.032 107 K HA -0.175 4.145 4.320 0.000 0.000 0.209 107 K C 2.332 178.907 176.600 -0.041 0.000 1.048 107 K CA 1.133 57.402 56.287 -0.029 0.000 0.927 107 K CB -0.188 32.293 32.500 -0.032 0.000 0.712 107 K HN 0.011 nan 8.250 nan 0.000 0.441 108 R N 1.558 122.028 120.500 -0.051 0.000 2.070 108 R HA -0.196 4.145 4.340 0.000 0.000 0.233 108 R C 2.274 178.525 176.300 -0.082 0.000 1.137 108 R CA 1.896 57.953 56.100 -0.072 0.000 0.945 108 R CB -0.135 30.119 30.300 -0.077 0.000 0.845 108 R HN 0.259 nan 8.270 nan 0.000 0.430 109 E N -0.219 119.942 120.200 -0.065 0.000 2.118 109 E HA -0.217 4.133 4.350 0.000 0.000 0.195 109 E C 1.713 178.301 176.600 -0.019 0.000 0.992 109 E CA 1.277 57.644 56.400 -0.055 0.000 0.804 109 E CB -0.098 29.596 29.700 -0.010 0.000 0.741 109 E HN 0.482 nan 8.360 nan 0.000 0.458 110 A N 1.265 124.077 122.820 -0.013 0.000 1.858 110 A HA -0.181 4.139 4.320 0.000 0.000 0.216 110 A C 2.216 179.798 177.584 -0.002 0.000 1.190 110 A CA 1.561 53.599 52.037 0.002 0.000 0.617 110 A CB -0.532 18.466 19.000 -0.004 0.000 0.827 110 A HN 0.188 nan 8.150 nan 0.000 0.443 111 R N -0.849 119.636 120.500 -0.025 0.000 2.083 111 R HA -0.098 4.242 4.340 0.000 0.000 0.237 111 R C 2.187 178.470 176.300 -0.029 0.000 1.137 111 R CA 1.564 57.647 56.100 -0.029 0.000 0.951 111 R CB -0.545 29.727 30.300 -0.048 0.000 0.851 111 R HN 0.543 nan 8.270 nan 0.000 0.434 112 L N 0.495 121.675 121.223 -0.072 0.000 2.012 112 L HA -0.253 4.087 4.340 0.000 0.000 0.210 112 L C 2.284 179.198 176.870 0.072 0.000 1.073 112 L CA 1.664 56.434 54.840 -0.117 0.000 0.748 112 L CB -0.270 41.538 42.059 -0.420 0.000 0.891 112 L HN 0.288 nan 8.230 nan 0.000 0.431 113 E N -0.389 119.892 120.200 0.135 0.000 2.028 113 E HA -0.119 4.231 4.350 0.000 0.000 0.191 113 E C 1.105 177.768 176.600 0.105 0.000 0.988 113 E CA 0.794 57.313 56.400 0.199 0.000 0.799 113 E CB -0.025 29.772 29.700 0.162 0.000 0.755 113 E HN 0.497 nan 8.360 nan 0.000 0.447 114 S N 1.027 116.763 115.700 0.060 0.000 2.549 114 S HA -0.152 4.318 4.470 0.000 0.000 0.278 114 S C 0.778 175.403 174.600 0.041 0.000 1.344 114 S CA 0.536 58.759 58.200 0.039 0.000 1.025 114 S CB 0.642 63.855 63.200 0.022 0.000 0.851 114 S HN 0.402 nan 8.310 nan 0.000 0.530 115 E N -0.443 119.775 120.200 0.030 0.000 2.498 115 E HA 0.175 4.525 4.350 0.000 0.000 0.203 115 E C -0.175 176.437 176.600 0.020 0.000 1.013 115 E CA -0.228 56.188 56.400 0.028 0.000 0.927 115 E CB 0.118 29.832 29.700 0.023 0.000 1.012 115 E HN 0.643 nan 8.360 nan 0.000 0.482 116 D N 0.496 120.906 120.400 0.016 0.000 2.433 116 D HA 0.126 4.766 4.640 0.000 0.000 0.211 116 D C -0.448 175.858 176.300 0.009 0.000 1.114 116 D CA 0.232 54.239 54.000 0.012 0.000 0.837 116 D CB 0.643 41.449 40.800 0.009 0.000 0.984 116 D HN 0.134 nan 8.370 nan 0.000 0.505 117 D N 0.134 120.540 120.400 0.009 0.000 2.661 117 D HA 0.200 4.840 4.640 0.000 0.000 0.228 117 D C -1.058 175.243 176.300 0.001 0.000 1.210 117 D CA -0.330 53.672 54.000 0.003 0.000 0.826 117 D CB 2.408 43.207 40.800 -0.001 0.000 1.542 117 D HN -0.097 nan 8.370 nan 0.000 0.447 118 S N 0.374 116.071 115.700 -0.006 0.000 2.536 118 S HA 0.919 5.389 4.470 0.000 0.000 0.298 118 S C -0.363 174.218 174.600 -0.031 0.000 1.083 118 S CA -0.720 57.472 58.200 -0.013 0.000 0.995 118 S CB 2.018 65.215 63.200 -0.004 0.000 1.058 118 S HN 0.583 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.789 122.820 -0.051 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486