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 1n8r_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 -0.002 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 1.487 121.886 120.400 -0.001 0.000 2.356 2 K HA 0.155 4.475 4.320 0.000 0.000 0.195 2 K C 0.053 176.652 176.600 -0.001 0.000 1.037 2 K CA -0.158 56.128 56.287 -0.001 0.000 1.014 2 K CB 0.055 32.555 32.500 -0.000 0.000 0.815 2 K HN 0.655 nan 8.250 nan 0.000 0.507 3 Q N 2.131 121.930 119.800 -0.001 0.000 2.281 3 Q HA 0.071 4.411 4.340 0.000 0.000 0.267 3 Q C -2.042 173.956 176.000 -0.002 0.000 1.053 3 Q CA -1.661 54.141 55.803 -0.001 0.000 0.905 3 Q CB 0.835 29.572 28.738 -0.001 0.000 1.195 3 Q HN -0.009 nan 8.270 nan 0.000 0.398 4 P HA -0.261 nan 4.420 nan 0.000 0.217 4 P C 0.487 177.786 177.300 -0.003 0.000 1.162 4 P CA 1.386 64.485 63.100 -0.002 0.000 0.901 4 P CB 0.290 31.989 31.700 -0.002 0.000 0.793 5 D N -0.923 119.475 120.400 -0.002 0.000 2.104 5 D HA -0.163 4.477 4.640 0.000 0.000 0.194 5 D C 1.863 178.161 176.300 -0.004 0.000 0.994 5 D CA 1.248 55.246 54.000 -0.003 0.000 0.830 5 D CB -0.438 40.361 40.800 -0.002 0.000 0.959 5 D HN 0.214 nan 8.370 nan 0.000 0.452 6 K N 0.099 120.497 120.400 -0.003 0.000 2.057 6 K HA -0.102 4.218 4.320 0.000 0.000 0.206 6 K C 2.194 178.791 176.600 -0.005 0.000 1.050 6 K CA 0.729 57.013 56.287 -0.004 0.000 0.935 6 K CB -0.011 32.487 32.500 -0.003 0.000 0.715 6 K HN 0.159 nan 8.250 nan 0.000 0.439 7 Q N 0.751 120.547 119.800 -0.005 0.000 2.030 7 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 7 Q C 2.155 178.151 176.000 -0.008 0.000 0.986 7 Q CA 1.572 57.371 55.803 -0.007 0.000 0.843 7 Q CB -0.210 28.525 28.738 -0.005 0.000 0.904 7 Q HN 0.331 nan 8.270 nan 0.000 0.420 8 R N 0.650 121.146 120.500 -0.007 0.000 2.081 8 R HA -0.135 4.205 4.340 0.000 0.000 0.235 8 R C 2.406 178.700 176.300 -0.009 0.000 1.131 8 R CA 1.429 57.525 56.100 -0.008 0.000 0.960 8 R CB -0.316 29.980 30.300 -0.006 0.000 0.856 8 R HN 0.188 nan 8.270 nan 0.000 0.436 9 K N 1.199 121.594 120.400 -0.008 0.000 2.009 9 K HA -0.175 4.145 4.320 0.000 0.000 0.210 9 K C 2.184 178.777 176.600 -0.012 0.000 1.049 9 K CA 2.182 58.464 56.287 -0.009 0.000 0.929 9 K CB -0.118 32.378 32.500 -0.006 0.000 0.714 9 K HN 0.206 nan 8.250 nan 0.000 0.440 10 S N 0.150 115.843 115.700 -0.012 0.000 2.419 10 S HA -0.185 4.285 4.470 0.000 0.000 0.233 10 S C 1.930 176.516 174.600 -0.023 0.000 1.016 10 S CA 1.099 59.289 58.200 -0.016 0.000 0.974 10 S CB -0.248 62.943 63.200 -0.015 0.000 0.786 10 S HN 0.438 nan 8.310 nan 0.000 0.492 11 Q N 0.610 120.397 119.800 -0.021 0.000 2.096 11 Q HA 0.142 4.482 4.340 0.000 0.000 0.197 11 Q C 2.506 178.490 176.000 -0.027 0.000 0.964 11 Q CA 0.817 56.604 55.803 -0.026 0.000 0.838 11 Q CB -0.105 28.621 28.738 -0.020 0.000 0.906 11 Q HN 0.514 nan 8.270 nan 0.000 0.444 12 R N 0.272 120.760 120.500 -0.021 0.000 2.189 12 R HA 0.017 4.357 4.340 0.000 0.000 0.218 12 R C 1.164 177.452 176.300 -0.021 0.000 1.074 12 R CA 0.788 56.876 56.100 -0.019 0.000 0.991 12 R CB 0.286 30.578 30.300 -0.014 0.000 0.883 12 R HN 0.062 nan 8.270 nan 0.000 0.457 13 R N -0.445 120.043 120.500 -0.020 0.000 2.509 13 R HA 0.278 4.618 4.340 0.000 0.000 0.300 13 R C -0.303 175.983 176.300 -0.023 0.000 0.985 13 R CA -0.257 55.832 56.100 -0.018 0.000 1.092 13 R CB 1.277 31.570 30.300 -0.012 0.000 1.237 13 R HN -0.014 nan 8.270 nan 0.000 0.546 14 A N 2.827 125.625 122.820 -0.037 0.000 2.477 14 A HA 0.282 4.602 4.320 0.000 0.000 0.246 14 A C -2.109 175.442 177.584 -0.054 0.000 1.078 14 A CA -1.095 50.909 52.037 -0.055 0.000 0.770 14 A CB 0.023 18.976 19.000 -0.078 0.000 1.011 14 A HN -0.042 nan 8.150 nan 0.000 0.494 15 P HA 0.034 nan 4.420 nan 0.000 0.270 15 P C 1.171 178.459 177.300 -0.020 0.000 1.227 15 P CA -0.349 62.760 63.100 0.014 0.000 0.788 15 P CB 0.416 32.184 31.700 0.114 0.000 0.926 16 L N 1.148 122.385 121.223 0.024 0.000 1.997 16 L HA -0.268 4.072 4.340 0.000 0.000 0.216 16 L C 2.500 179.319 176.870 -0.084 0.000 1.074 16 L CA 1.871 56.690 54.840 -0.035 0.000 0.763 16 L CB -1.001 41.056 42.059 -0.004 0.000 0.890 16 L HN 0.666 nan 8.230 nan 0.000 0.434 17 H N -0.539 118.493 119.070 -0.064 0.000 2.521 17 H HA -0.115 4.441 4.556 0.000 0.000 0.286 17 H C 1.339 176.694 175.328 0.045 0.000 1.034 17 H CA 1.137 57.201 56.048 0.027 0.000 1.278 17 H CB -0.291 29.532 29.762 0.103 0.000 1.386 17 H HN 0.510 nan 8.280 nan 0.000 0.567 18 E N 0.538 120.419 120.200 -0.533 0.000 2.479 18 E HA 0.091 4.441 4.350 0.000 0.000 0.193 18 E C 1.599 178.077 176.600 -0.204 0.000 1.049 18 E CA -0.260 55.894 56.400 -0.410 0.000 0.870 18 E CB 0.362 29.815 29.700 -0.411 0.000 0.944 18 E HN 0.464 nan 8.360 nan 0.000 0.492 19 R N -0.307 120.058 120.500 -0.224 0.000 2.280 19 R HA 0.065 4.405 4.340 0.000 0.000 0.195 19 R C 1.466 177.665 176.300 -0.170 0.000 0.935 19 R CA 0.139 56.128 56.100 -0.186 0.000 1.033 19 R CB 0.131 30.315 30.300 -0.194 0.000 0.964 19 R HN 0.257 nan 8.270 nan 0.000 0.489 20 H N 2.205 121.251 119.070 -0.040 0.000 2.352 20 H HA -0.119 4.437 4.556 0.000 0.000 0.299 20 H C 1.735 177.046 175.328 -0.028 0.000 1.097 20 H CA 1.528 57.561 56.048 -0.025 0.000 1.311 20 H CB 0.128 29.882 29.762 -0.013 0.000 1.377 20 H HN 0.264 nan 8.280 nan 0.000 0.504 21 K N 0.992 121.438 120.400 0.077 0.000 2.515 21 K HA -0.096 4.224 4.320 0.000 0.000 0.196 21 K C 1.468 178.073 176.600 0.008 0.000 1.038 21 K CA 1.000 57.306 56.287 0.032 0.000 0.967 21 K CB -0.007 32.499 32.500 0.009 0.000 0.780 21 K HN 0.328 nan 8.250 nan 0.000 0.483 22 Q N 1.016 120.812 119.800 -0.007 0.000 2.392 22 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 22 Q C 0.818 176.815 176.000 -0.005 0.000 0.917 22 Q CA 0.435 56.229 55.803 -0.014 0.000 0.939 22 Q CB 0.828 29.547 28.738 -0.031 0.000 1.063 22 Q HN 0.336 nan 8.270 nan 0.000 0.516 23 V N -2.095 117.824 119.914 0.008 0.000 2.940 23 V HA 0.364 4.484 4.120 0.000 0.000 0.366 23 V C -0.003 176.103 176.094 0.020 0.000 1.353 23 V CA -0.562 61.747 62.300 0.014 0.000 1.232 23 V CB -0.241 31.594 31.823 0.020 0.000 1.278 23 V HN 0.054 nan 8.190 nan 0.000 0.546 24 R N 1.275 121.784 120.500 0.016 0.000 2.500 24 R HA 0.879 5.219 4.340 0.000 0.000 0.277 24 R C -0.121 176.183 176.300 0.007 0.000 1.026 24 R CA 0.351 56.458 56.100 0.012 0.000 1.058 24 R CB 1.798 32.104 30.300 0.010 0.000 1.078 24 R HN 0.557 nan 8.270 nan 0.000 0.509 25 A N 0.837 123.660 122.820 0.005 0.000 2.498 25 A HA 0.404 4.724 4.320 0.000 0.000 0.298 25 A C -0.531 177.057 177.584 0.007 0.000 1.075 25 A CA -0.630 51.410 52.037 0.006 0.000 0.714 25 A CB 1.888 20.891 19.000 0.006 0.000 1.299 25 A HN 0.559 nan 8.150 nan 0.000 0.407 26 T N 1.274 115.834 114.554 0.010 0.000 2.932 26 T HA 0.417 4.767 4.350 0.000 0.000 0.312 26 T C 0.029 174.739 174.700 0.016 0.000 1.071 26 T CA 0.321 62.429 62.100 0.013 0.000 1.128 26 T CB -0.485 68.391 68.868 0.014 0.000 0.984 26 T HN 0.397 nan 8.240 nan 0.000 0.549 27 L N 3.762 124.997 121.223 0.021 0.000 2.357 27 L HA 0.399 4.739 4.340 0.000 0.000 0.273 27 L C 1.107 177.997 176.870 0.033 0.000 1.080 27 L CA -0.913 53.945 54.840 0.030 0.000 0.803 27 L CB 1.487 43.572 42.059 0.044 0.000 1.174 27 L HN 0.783 nan 8.230 nan 0.000 0.443 28 S N 1.248 116.969 115.700 0.036 0.000 2.576 28 S HA 0.113 4.583 4.470 0.000 0.000 0.272 28 S C 1.190 175.811 174.600 0.034 0.000 1.352 28 S CA -0.082 58.137 58.200 0.032 0.000 1.021 28 S CB 1.202 64.422 63.200 0.033 0.000 0.887 28 S HN 0.730 nan 8.310 nan 0.000 0.542 29 A N 1.646 124.481 122.820 0.026 0.000 1.892 29 A HA -0.176 4.144 4.320 0.000 0.000 0.218 29 A C 1.904 179.502 177.584 0.023 0.000 1.188 29 A CA 1.952 54.002 52.037 0.022 0.000 0.631 29 A CB -1.187 17.822 19.000 0.015 0.000 0.822 29 A HN 0.926 nan 8.150 nan 0.000 0.447 30 D N 0.003 120.416 120.400 0.023 0.000 2.092 30 D HA -0.147 4.493 4.640 0.000 0.000 0.193 30 D C 2.019 178.337 176.300 0.030 0.000 0.994 30 D CA 1.379 55.390 54.000 0.018 0.000 0.828 30 D CB -0.440 40.371 40.800 0.018 0.000 0.963 30 D HN 0.467 nan 8.370 nan 0.000 0.450 31 L N 0.593 121.856 121.223 0.066 0.000 2.042 31 L HA -0.166 4.174 4.340 0.000 0.000 0.210 31 L C 2.695 179.654 176.870 0.149 0.000 1.076 31 L CA 1.192 56.115 54.840 0.138 0.000 0.749 31 L CB -0.282 41.865 42.059 0.146 0.000 0.893 31 L HN -0.032 nan 8.230 nan 0.000 0.432 32 R N -0.284 120.271 120.500 0.091 0.000 2.096 32 R HA -0.220 4.120 4.340 0.000 0.000 0.235 32 R C 2.202 178.533 176.300 0.052 0.000 1.127 32 R CA 1.521 57.667 56.100 0.077 0.000 0.968 32 R CB -0.296 30.032 30.300 0.047 0.000 0.861 32 R HN 0.271 nan 8.270 nan 0.000 0.440 33 E N 1.312 121.525 120.200 0.022 0.000 2.051 33 E HA -0.205 4.145 4.350 0.000 0.000 0.192 33 E C 1.784 178.355 176.600 -0.049 0.000 0.991 33 E CA 1.493 57.888 56.400 -0.009 0.000 0.799 33 E CB -0.027 29.663 29.700 -0.016 0.000 0.748 33 E HN 0.296 nan 8.360 nan 0.000 0.449 34 E N -1.528 118.615 120.200 -0.095 0.000 2.106 34 E HA -0.171 4.179 4.350 0.000 0.000 0.192 34 E C 0.975 177.318 176.600 -0.429 0.000 0.984 34 E CA 1.097 57.321 56.400 -0.294 0.000 0.806 34 E CB -0.009 29.441 29.700 -0.416 0.000 0.750 34 E HN 0.449 nan 8.360 nan 0.000 0.458 35 Y N -1.483 118.817 120.300 -0.000 0.000 2.481 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.247 35 Y C 1.061 176.960 175.900 -0.001 0.000 1.151 35 Y CA 0.148 58.247 58.100 -0.001 0.000 1.238 35 Y CB 1.530 39.989 38.460 -0.002 0.000 1.179 35 Y HN 0.107 nan 8.280 nan 0.000 0.524 36 G N 1.386 110.250 108.800 0.106 0.000 2.272 36 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 36 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 36 G C -0.305 174.637 174.900 0.070 0.000 1.067 36 G CA 0.077 45.218 45.100 0.068 0.000 0.902 36 G HN 0.403 nan 8.290 nan 0.000 0.500 37 Q N -2.047 117.802 119.800 0.081 0.000 2.421 37 Q HA 0.562 4.902 4.340 0.000 0.000 0.280 37 Q C 0.936 176.964 176.000 0.046 0.000 1.085 37 Q CA -0.996 54.840 55.803 0.055 0.000 0.807 37 Q CB 1.641 30.409 28.738 0.049 0.000 1.405 37 Q HN 0.207 nan 8.270 nan 0.000 0.419 38 R N 0.744 121.262 120.500 0.030 0.000 2.189 38 R HA 0.083 4.423 4.340 0.000 0.000 0.203 38 R C 0.135 176.448 176.300 0.022 0.000 1.012 38 R CA 0.950 57.065 56.100 0.025 0.000 1.015 38 R CB 0.494 30.805 30.300 0.019 0.000 0.938 38 R HN 0.703 nan 8.270 nan 0.000 0.472 39 N N -1.310 117.400 118.700 0.016 0.000 2.972 39 N HA 0.334 5.074 4.740 0.000 0.000 0.262 39 N C -1.715 173.792 175.510 -0.004 0.000 1.478 39 N CA -0.819 52.236 53.050 0.008 0.000 0.841 39 N CB 2.101 40.592 38.487 0.007 0.000 1.512 39 N HN -0.106 nan 8.380 nan 0.000 0.548 40 V N -0.452 119.455 119.914 -0.012 0.000 3.216 40 V HA 0.392 4.512 4.120 0.000 0.000 0.302 40 V C -1.063 175.020 176.094 -0.019 0.000 1.286 40 V CA -0.944 61.338 62.300 -0.030 0.000 1.048 40 V CB 2.494 34.284 31.823 -0.055 0.000 1.081 40 V HN 0.779 nan 8.190 nan 0.000 0.442 41 R N 3.314 123.800 120.500 -0.024 0.000 2.272 41 R HA 0.406 4.746 4.340 0.000 0.000 0.334 41 R C -0.841 175.456 176.300 -0.005 0.000 1.117 41 R CA -0.301 55.798 56.100 -0.002 0.000 0.966 41 R CB 0.402 30.704 30.300 0.004 0.000 1.049 41 R HN 0.637 nan 8.270 nan 0.000 0.477 42 V N 5.392 125.307 119.914 0.002 0.000 2.678 42 V HA -0.147 3.973 4.120 0.000 0.000 0.304 42 V C 0.682 176.778 176.094 0.003 0.000 1.086 42 V CA 0.809 63.109 62.300 -0.000 0.000 1.246 42 V CB -0.219 31.607 31.823 0.005 0.000 0.861 42 V HN 0.807 nan 8.190 nan 0.000 0.491 43 N N 3.053 121.749 118.700 -0.008 0.000 2.404 43 N HA 0.471 5.211 4.740 0.000 0.000 0.297 43 N C 0.818 176.324 175.510 -0.005 0.000 1.163 43 N CA -0.169 52.877 53.050 -0.007 0.000 0.864 43 N CB 2.047 40.522 38.487 -0.020 0.000 1.247 43 N HN 0.692 nan 8.380 nan 0.000 0.510 44 A N 0.646 123.463 122.820 -0.005 0.000 2.277 44 A HA 0.030 4.350 4.320 0.000 0.000 0.208 44 A C 1.451 179.032 177.584 -0.006 0.000 1.202 44 A CA 1.320 53.353 52.037 -0.006 0.000 0.762 44 A CB -0.675 18.318 19.000 -0.012 0.000 0.770 44 A HN 0.763 nan 8.150 nan 0.000 0.487 45 G N -1.197 107.598 108.800 -0.008 0.000 2.781 45 G HA2 0.160 4.120 3.960 0.000 0.000 0.208 45 G HA3 0.160 4.120 3.960 0.000 0.000 0.208 45 G C 0.001 174.898 174.900 -0.005 0.000 1.099 45 G CA -0.038 45.058 45.100 -0.007 0.000 0.776 45 G HN 0.403 nan 8.290 nan 0.000 0.532 46 D N 1.030 121.426 120.400 -0.007 0.000 2.361 46 D HA 0.327 4.967 4.640 0.000 0.000 0.239 46 D C 0.030 176.331 176.300 0.002 0.000 1.200 46 D CA 0.638 54.635 54.000 -0.005 0.000 0.915 46 D CB 0.938 41.733 40.800 -0.010 0.000 1.170 46 D HN -0.127 nan 8.370 nan 0.000 0.444 47 T N 0.329 114.886 114.554 0.005 0.000 2.895 47 T HA 0.548 4.898 4.350 0.000 0.000 0.283 47 T C -0.394 174.312 174.700 0.009 0.000 1.014 47 T CA -0.536 61.569 62.100 0.009 0.000 1.037 47 T CB 1.488 70.363 68.868 0.012 0.000 1.006 47 T HN 0.035 nan 8.240 nan 0.000 0.468 48 V N 2.590 122.509 119.914 0.010 0.000 3.012 48 V HA 0.467 4.587 4.120 0.000 0.000 0.307 48 V C -1.299 174.804 176.094 0.014 0.000 1.166 48 V CA -1.014 61.292 62.300 0.010 0.000 0.974 48 V CB 2.467 34.294 31.823 0.005 0.000 1.040 48 V HN 1.008 nan 8.190 nan 0.000 0.428 49 E N 3.543 123.753 120.200 0.017 0.000 2.158 49 E HA 0.649 4.999 4.350 0.000 0.000 0.271 49 E C -1.230 175.386 176.600 0.026 0.000 0.911 49 E CA -0.749 55.665 56.400 0.024 0.000 0.767 49 E CB 2.022 31.736 29.700 0.024 0.000 1.120 49 E HN 0.307 nan 8.360 nan 0.000 0.405 50 V N 5.378 125.314 119.914 0.037 0.000 2.446 50 V HA -0.011 4.109 4.120 0.000 0.000 0.276 50 V C 0.840 176.964 176.094 0.049 0.000 1.030 50 V CA 0.091 62.420 62.300 0.047 0.000 1.033 50 V CB 0.055 31.928 31.823 0.083 0.000 0.993 50 V HN 0.788 nan 8.190 nan 0.000 0.477 51 L N 4.487 125.733 121.223 0.038 0.000 2.640 51 L HA 0.314 4.654 4.340 0.000 0.000 0.230 51 L C 1.824 178.714 176.870 0.034 0.000 1.123 51 L CA 0.122 54.982 54.840 0.033 0.000 0.900 51 L CB -0.089 41.985 42.059 0.024 0.000 1.146 51 L HN 0.565 nan 8.230 nan 0.000 0.484 52 R N -0.486 120.041 120.500 0.044 0.000 2.871 52 R HA 0.248 4.588 4.340 0.000 0.000 0.176 52 R C 1.108 177.442 176.300 0.056 0.000 0.830 52 R CA 0.701 56.826 56.100 0.042 0.000 1.160 52 R CB -0.205 30.114 30.300 0.031 0.000 1.614 52 R HN 0.204 nan 8.270 nan 0.000 0.596 53 G N 1.189 110.041 108.800 0.086 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 0.312 175.281 174.900 0.115 0.000 1.442 53 G CA 0.100 45.273 45.100 0.122 0.000 1.066 53 G HN 0.027 nan 8.290 nan 0.000 0.553 54 D N -0.896 119.587 120.400 0.138 0.000 2.348 54 D HA 0.017 4.657 4.640 0.000 0.000 0.216 54 D C 1.552 177.739 176.300 -0.190 0.000 0.970 54 D CA 0.617 54.585 54.000 -0.053 0.000 0.889 54 D CB 0.006 40.715 40.800 -0.152 0.000 0.912 54 D HN 0.226 nan 8.370 nan 0.000 0.524 55 F N 0.475 120.419 119.950 -0.009 0.000 2.664 55 F HA 0.365 4.892 4.527 0.000 0.000 0.303 55 F C 1.113 176.910 175.800 -0.005 0.000 1.092 55 F CA -0.730 57.265 58.000 -0.008 0.000 1.305 55 F CB -0.403 38.590 39.000 -0.012 0.000 1.054 55 F HN -0.243 nan 8.300 nan 0.000 0.565 56 A N 0.441 123.344 122.820 0.138 0.000 2.584 56 A HA 0.373 4.693 4.320 0.000 0.000 0.239 56 A C 1.554 179.176 177.584 0.062 0.000 1.043 56 A CA 1.192 53.280 52.037 0.085 0.000 0.756 56 A CB -0.687 18.343 19.000 0.051 0.000 0.963 56 A HN 0.959 nan 8.150 nan 0.000 0.511 57 G N 1.624 110.458 108.800 0.057 0.000 2.349 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.213 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.213 57 G C 0.205 175.136 174.900 0.051 0.000 1.044 57 G CA 0.270 45.395 45.100 0.042 0.000 0.633 57 G HN 0.859 nan 8.290 nan 0.000 0.506 58 E N 1.172 121.419 120.200 0.078 0.000 2.390 58 E HA 0.520 4.870 4.350 0.000 0.000 0.261 58 E C -0.091 176.546 176.600 0.062 0.000 1.076 58 E CA 0.179 56.627 56.400 0.081 0.000 0.905 58 E CB 0.879 30.661 29.700 0.136 0.000 0.984 58 E HN 0.478 nan 8.360 nan 0.000 0.427 59 E N -0.313 119.916 120.200 0.048 0.000 2.312 59 E HA 0.659 5.009 4.350 0.000 0.000 0.267 59 E C -0.717 175.900 176.600 0.029 0.000 0.894 59 E CA -0.750 55.669 56.400 0.033 0.000 0.773 59 E CB 2.099 31.815 29.700 0.027 0.000 1.241 59 E HN 0.574 nan 8.360 nan 0.000 0.432 60 G N 1.071 109.882 108.800 0.019 0.000 2.466 60 G HA2 0.155 4.115 3.960 0.000 0.000 0.291 60 G HA3 0.155 4.115 3.960 0.000 0.000 0.291 60 G C -1.617 173.288 174.900 0.009 0.000 1.460 60 G CA -0.808 44.300 45.100 0.014 0.000 0.791 60 G HN 0.508 nan 8.290 nan 0.000 0.505 61 E N -0.003 120.202 120.200 0.009 0.000 2.283 61 E HA 0.452 4.802 4.350 0.000 0.000 0.278 61 E C -0.259 176.346 176.600 0.008 0.000 1.027 61 E CA -0.641 55.764 56.400 0.008 0.000 0.843 61 E CB 1.483 31.188 29.700 0.009 0.000 1.062 61 E HN 0.223 nan 8.360 nan 0.000 0.401 62 V N 6.909 126.828 119.914 0.007 0.000 2.403 62 V HA -0.048 4.072 4.120 0.000 0.000 0.265 62 V C 1.192 177.295 176.094 0.014 0.000 1.034 62 V CA -0.078 62.229 62.300 0.012 0.000 1.036 62 V CB 0.208 32.036 31.823 0.008 0.000 1.032 62 V HN 0.766 nan 8.190 nan 0.000 0.478 63 I N 3.341 123.928 120.570 0.029 0.000 2.716 63 I HA 0.098 4.268 4.170 0.000 0.000 0.259 63 I C 0.916 177.032 176.117 -0.002 0.000 1.172 63 I CA 0.912 62.226 61.300 0.025 0.000 1.478 63 I CB -0.855 37.175 38.000 0.049 0.000 1.104 63 I HN 0.722 nan 8.210 nan 0.000 0.439 64 N N -0.760 117.935 118.700 -0.008 0.000 2.598 64 N HA 0.426 5.166 4.740 0.000 0.000 0.263 64 N C -1.619 173.844 175.510 -0.078 0.000 1.254 64 N CA -0.290 52.700 53.050 -0.100 0.000 0.863 64 N CB 2.288 40.594 38.487 -0.301 0.000 1.586 64 N HN -0.271 nan 8.380 nan 0.000 0.491 65 V N 1.930 121.795 119.914 -0.081 0.000 2.462 65 V HA 0.345 4.465 4.120 0.000 0.000 0.288 65 V C -1.142 174.918 176.094 -0.057 0.000 1.020 65 V CA -0.805 61.470 62.300 -0.042 0.000 0.857 65 V CB 1.351 33.169 31.823 -0.008 0.000 1.013 65 V HN 0.688 nan 8.190 nan 0.000 0.431 66 D N 4.313 124.679 120.400 -0.057 0.000 2.359 66 D HA 0.334 4.974 4.640 0.000 0.000 0.230 66 D C 0.859 177.133 176.300 -0.044 0.000 1.118 66 D CA -0.264 53.702 54.000 -0.056 0.000 0.844 66 D CB 1.878 42.644 40.800 -0.057 0.000 1.059 66 D HN 0.414 nan 8.370 nan 0.000 0.493 67 L N 3.020 124.208 121.223 -0.059 0.000 2.156 67 L HA -0.085 4.255 4.340 0.000 0.000 0.208 67 L C 2.085 178.911 176.870 -0.074 0.000 1.095 67 L CA 0.615 55.403 54.840 -0.087 0.000 0.770 67 L CB -0.122 41.854 42.059 -0.139 0.000 0.914 67 L HN 0.514 nan 8.230 nan 0.000 0.439 68 D N 0.898 121.265 120.400 -0.055 0.000 2.078 68 D HA -0.198 4.442 4.640 0.000 0.000 0.193 68 D C 1.674 177.955 176.300 -0.033 0.000 0.990 68 D CA 1.355 55.330 54.000 -0.042 0.000 0.827 68 D CB 0.201 40.982 40.800 -0.032 0.000 0.975 68 D HN 0.223 nan 8.370 nan 0.000 0.451 69 K N 0.146 120.532 120.400 -0.023 0.000 2.487 69 K HA 0.242 4.562 4.320 0.000 0.000 0.192 69 K C 0.566 177.159 176.600 -0.011 0.000 1.027 69 K CA 0.404 56.684 56.287 -0.012 0.000 1.054 69 K CB 0.289 32.790 32.500 0.002 0.000 0.824 69 K HN 0.194 nan 8.250 nan 0.000 0.510 70 A N 0.946 123.753 122.820 -0.022 0.000 2.415 70 A HA -0.160 4.160 4.320 0.000 0.000 0.292 70 A C -0.137 177.446 177.584 -0.003 0.000 1.452 70 A CA 0.577 52.602 52.037 -0.019 0.000 0.750 70 A CB -1.718 17.269 19.000 -0.023 0.000 1.099 70 A HN 0.091 nan 8.150 nan 0.000 0.391 71 V N 1.209 121.128 119.914 0.009 0.000 3.049 71 V HA 0.788 4.908 4.120 0.000 0.000 0.309 71 V C 0.175 176.303 176.094 0.056 0.000 1.148 71 V CA -0.154 62.164 62.300 0.030 0.000 0.990 71 V CB 2.350 34.200 31.823 0.045 0.000 1.039 71 V HN 1.044 nan 8.190 nan 0.000 0.430 72 I N -0.502 120.113 120.570 0.074 0.000 2.846 72 I HA 0.746 4.916 4.170 0.000 0.000 0.307 72 I C -1.168 175.071 176.117 0.203 0.000 1.053 72 I CA -0.734 60.630 61.300 0.106 0.000 1.050 72 I CB 2.408 40.433 38.000 0.042 0.000 1.239 72 I HN 0.555 nan 8.210 nan 0.000 0.439 73 H N 3.304 122.343 119.070 -0.052 0.000 2.476 73 H HA 0.682 5.238 4.556 0.000 0.000 0.328 73 H C -0.755 174.534 175.328 -0.066 0.000 1.073 73 H CA -0.655 55.353 56.048 -0.066 0.000 1.229 73 H CB 1.988 31.720 29.762 -0.050 0.000 1.432 73 H HN 0.424 nan 8.280 nan 0.000 0.477 74 V N 2.802 122.700 119.914 -0.027 0.000 2.555 74 V HA 0.140 4.260 4.120 0.000 0.000 0.302 74 V C 0.375 176.442 176.094 -0.046 0.000 1.038 74 V CA -1.113 61.167 62.300 -0.033 0.000 0.887 74 V CB 1.914 33.700 31.823 -0.061 0.000 0.991 74 V HN 0.775 nan 8.190 nan 0.000 0.434 75 E N 3.399 123.592 120.200 -0.013 0.000 2.465 75 E HA -0.004 4.346 4.350 0.000 0.000 0.260 75 E C 0.097 176.692 176.600 -0.009 0.000 0.980 75 E CA 0.521 56.918 56.400 -0.006 0.000 0.927 75 E CB 0.207 29.912 29.700 0.008 0.000 0.934 75 E HN 0.756 nan 8.360 nan 0.000 0.459 76 D N 1.575 121.972 120.400 -0.005 0.000 2.748 76 D HA -0.166 4.474 4.640 0.000 0.000 0.189 76 D C -0.472 175.844 176.300 0.027 0.000 0.982 76 D CA 0.988 55.002 54.000 0.023 0.000 1.017 76 D CB -1.017 39.809 40.800 0.044 0.000 1.076 76 D HN 0.276 nan 8.370 nan 0.000 0.446 77 V N 2.279 122.132 119.914 -0.101 0.000 2.287 77 V HA 0.386 4.506 4.120 0.000 0.000 0.246 77 V C 1.014 176.897 176.094 -0.351 0.000 1.165 77 V CA 0.891 62.960 62.300 -0.385 0.000 1.088 77 V CB 0.487 31.946 31.823 -0.607 0.000 1.242 77 V HN 0.345 nan 8.190 nan 0.000 0.497 78 T N 2.351 116.867 114.554 -0.062 0.000 2.804 78 T HA 0.821 5.171 4.350 0.000 0.000 0.290 78 T C -0.859 173.922 174.700 0.136 0.000 1.099 78 T CA -0.896 61.195 62.100 -0.015 0.000 1.011 78 T CB 1.998 70.871 68.868 0.009 0.000 1.291 78 T HN 0.176 nan 8.240 nan 0.000 0.523 79 L N 0.622 121.884 121.223 0.066 0.000 2.381 79 L HA 0.623 4.963 4.340 0.000 0.000 0.268 79 L C -0.532 176.366 176.870 0.046 0.000 0.997 79 L CA -1.100 53.789 54.840 0.082 0.000 0.818 79 L CB 2.204 44.297 42.059 0.057 0.000 1.310 79 L HN 0.824 nan 8.230 nan 0.000 0.416 80 E N 3.347 123.573 120.200 0.043 0.000 2.180 80 E HA 0.187 4.537 4.350 0.000 0.000 0.283 80 E C -0.730 175.882 176.600 0.020 0.000 1.061 80 E CA -0.177 56.239 56.400 0.027 0.000 0.861 80 E CB 0.657 30.371 29.700 0.022 0.000 1.056 80 E HN 0.262 nan 8.360 nan 0.000 0.407 81 K N 2.452 122.862 120.400 0.016 0.000 2.140 81 K HA 0.160 4.480 4.320 0.000 0.000 0.237 81 K C 1.010 177.616 176.600 0.010 0.000 1.045 81 K CA -0.007 56.287 56.287 0.012 0.000 0.896 81 K CB 0.591 33.098 32.500 0.011 0.000 1.122 81 K HN 0.539 nan 8.250 nan 0.000 0.503 82 T N 0.961 115.520 114.554 0.009 0.000 2.777 82 T HA -0.147 4.203 4.350 0.000 0.000 0.266 82 T C 1.171 175.875 174.700 0.007 0.000 1.040 82 T CA 1.888 63.992 62.100 0.007 0.000 1.141 82 T CB -0.369 68.502 68.868 0.006 0.000 0.868 82 T HN 0.714 nan 8.240 nan 0.000 0.444 83 D N 0.620 121.024 120.400 0.007 0.000 2.378 83 D HA 0.214 4.854 4.640 0.000 0.000 0.227 83 D C 1.515 177.819 176.300 0.007 0.000 1.012 83 D CA 0.821 54.825 54.000 0.007 0.000 0.905 83 D CB -0.578 40.226 40.800 0.007 0.000 0.895 83 D HN 0.486 nan 8.370 nan 0.000 0.532 84 G N -0.149 108.656 108.800 0.008 0.000 2.213 84 G HA2 -0.312 3.648 3.960 0.000 0.000 0.226 84 G HA3 -0.312 3.648 3.960 0.000 0.000 0.226 84 G C 0.105 175.012 174.900 0.011 0.000 0.992 84 G CA 0.039 45.144 45.100 0.009 0.000 0.632 84 G HN 0.605 nan 8.290 nan 0.000 0.511 85 E N 0.830 121.036 120.200 0.011 0.000 2.422 85 E HA 0.440 4.790 4.350 0.000 0.000 0.260 85 E C -0.111 176.498 176.600 0.014 0.000 1.108 85 E CA -0.016 56.391 56.400 0.012 0.000 0.943 85 E CB 0.352 30.059 29.700 0.011 0.000 0.961 85 E HN 0.367 nan 8.360 nan 0.000 0.443 86 E N 2.418 122.626 120.200 0.015 0.000 2.165 86 E HA 0.341 4.691 4.350 0.000 0.000 0.266 86 E C -1.360 175.246 176.600 0.010 0.000 0.889 86 E CA -0.872 55.538 56.400 0.016 0.000 0.756 86 E CB 1.458 31.170 29.700 0.020 0.000 1.131 86 E HN 0.370 nan 8.360 nan 0.000 0.411 87 V N 1.972 121.888 119.914 0.003 0.000 2.769 87 V HA 0.715 4.835 4.120 0.000 0.000 0.312 87 V C -2.536 173.524 176.094 -0.057 0.000 1.061 87 V CA -2.613 59.679 62.300 -0.013 0.000 0.931 87 V CB 1.455 33.274 31.823 -0.007 0.000 1.010 87 V HN 0.576 nan 8.190 nan 0.000 0.433 88 P HA 0.197 nan 4.420 nan 0.000 0.269 88 P C -0.973 176.131 177.300 -0.327 0.000 1.209 88 P CA -0.159 62.773 63.100 -0.280 0.000 0.776 88 P CB 0.887 32.304 31.700 -0.472 0.000 0.876 89 R N 4.369 124.651 120.500 -0.363 0.000 2.247 89 R HA 0.435 4.775 4.340 0.000 0.000 0.329 89 R C -2.524 173.567 176.300 -0.348 0.000 1.014 89 R CA -2.788 53.131 56.100 -0.302 0.000 0.907 89 R CB -0.809 29.307 30.300 -0.306 0.000 1.146 89 R HN 0.276 nan 8.270 nan 0.000 0.499 90 P HA -0.056 nan 4.420 nan 0.000 0.264 90 P C -0.872 176.350 177.300 -0.129 0.000 1.173 90 P CA 0.430 63.423 63.100 -0.179 0.000 0.761 90 P CB 0.464 32.126 31.700 -0.063 0.000 0.794 91 L N 1.959 123.131 121.223 -0.084 0.000 2.401 91 L HA 0.411 4.751 4.340 0.000 0.000 0.266 91 L C 0.142 176.999 176.870 -0.022 0.000 0.991 91 L CA -0.917 53.883 54.840 -0.066 0.000 0.818 91 L CB 2.122 44.128 42.059 -0.090 0.000 1.321 91 L HN 0.293 nan 8.230 nan 0.000 0.413 92 D N 0.892 121.285 120.400 -0.013 0.000 2.277 92 D HA 0.046 4.686 4.640 0.000 0.000 0.249 92 D C 1.231 177.531 176.300 -0.001 0.000 1.134 92 D CA -0.056 53.942 54.000 -0.003 0.000 0.863 92 D CB 1.970 42.770 40.800 0.000 0.000 1.143 92 D HN 0.746 nan 8.370 nan 0.000 0.458 93 T N 0.565 115.120 114.554 0.002 0.000 2.760 93 T HA -0.243 4.107 4.350 0.000 0.000 0.269 93 T C 1.826 176.529 174.700 0.005 0.000 1.047 93 T CA 1.674 63.776 62.100 0.004 0.000 1.139 93 T CB -0.203 68.668 68.868 0.006 0.000 0.855 93 T HN 0.276 nan 8.240 nan 0.000 0.471 94 S N 1.726 117.429 115.700 0.005 0.000 2.465 94 S HA -0.081 4.389 4.470 0.000 0.000 0.241 94 S C 1.413 176.019 174.600 0.009 0.000 1.000 94 S CA 0.907 59.111 58.200 0.007 0.000 0.964 94 S CB -0.665 62.539 63.200 0.006 0.000 0.763 94 S HN 0.630 nan 8.310 nan 0.000 0.512 95 N N 0.513 119.218 118.700 0.010 0.000 2.214 95 N HA 0.259 4.999 4.740 0.000 0.000 0.214 95 N C -0.754 174.766 175.510 0.015 0.000 1.132 95 N CA 0.067 53.126 53.050 0.015 0.000 0.856 95 N CB 1.193 39.691 38.487 0.018 0.000 1.020 95 N HN 0.184 nan 8.380 nan 0.000 0.509 96 V N 0.494 120.415 119.914 0.011 0.000 2.914 96 V HA 0.468 4.588 4.120 0.000 0.000 0.314 96 V C -0.345 175.756 176.094 0.012 0.000 1.084 96 V CA -0.933 61.373 62.300 0.011 0.000 0.963 96 V CB 3.393 35.219 31.823 0.004 0.000 1.025 96 V HN 0.021 nan 8.190 nan 0.000 0.432 97 R N 2.338 122.847 120.500 0.013 0.000 2.532 97 R HA 0.634 4.974 4.340 0.000 0.000 0.297 97 R C -1.828 174.480 176.300 0.014 0.000 0.984 97 R CA -0.459 55.650 56.100 0.014 0.000 0.884 97 R CB 2.027 32.337 30.300 0.017 0.000 1.182 97 R HN 0.506 nan 8.270 nan 0.000 0.442 98 V N 4.542 124.464 119.914 0.013 0.000 2.439 98 V HA 0.070 4.190 4.120 0.000 0.000 0.271 98 V C 1.395 177.501 176.094 0.020 0.000 1.040 98 V CA 0.380 62.687 62.300 0.012 0.000 1.002 98 V CB 1.076 32.902 31.823 0.004 0.000 1.000 98 V HN 1.021 nan 8.190 nan 0.000 0.477 99 T N -0.333 114.233 114.554 0.020 0.000 3.015 99 T HA 0.154 4.504 4.350 0.000 0.000 0.250 99 T C 0.337 175.056 174.700 0.031 0.000 1.057 99 T CA 0.071 62.187 62.100 0.026 0.000 1.066 99 T CB 0.449 69.331 68.868 0.023 0.000 0.959 99 T HN 0.585 nan 8.240 nan 0.000 0.488 100 D N 0.194 120.609 120.400 0.025 0.000 2.947 100 D HA 0.427 5.067 4.640 0.000 0.000 0.224 100 D C -1.366 174.943 176.300 0.015 0.000 1.230 100 D CA -0.535 53.481 54.000 0.027 0.000 0.871 100 D CB 2.367 43.181 40.800 0.023 0.000 1.671 100 D HN 0.191 nan 8.370 nan 0.000 0.507 101 L N 2.162 123.393 121.223 0.014 0.000 2.325 101 L HA 0.332 4.672 4.340 0.000 0.000 0.278 101 L C 0.158 177.021 176.870 -0.012 0.000 1.023 101 L CA -0.869 53.962 54.840 -0.016 0.000 0.811 101 L CB 1.780 43.805 42.059 -0.056 0.000 1.249 101 L HN 0.316 nan 8.230 nan 0.000 0.431 102 D N 3.971 124.358 120.400 -0.022 0.000 2.347 102 D HA 0.238 4.878 4.640 0.000 0.000 0.235 102 D C -0.186 176.097 176.300 -0.029 0.000 1.149 102 D CA -0.099 53.892 54.000 -0.016 0.000 0.850 102 D CB 1.178 41.969 40.800 -0.014 0.000 1.061 102 D HN 0.398 nan 8.370 nan 0.000 0.487 103 L N 3.731 124.942 121.223 -0.019 0.000 3.154 103 L HA 0.234 4.574 4.340 0.000 0.000 0.266 103 L C 1.482 178.344 176.870 -0.014 0.000 1.300 103 L CA -0.227 54.597 54.840 -0.026 0.000 1.028 103 L CB 0.325 42.374 42.059 -0.016 0.000 1.412 103 L HN 0.330 nan 8.230 nan 0.000 0.564 104 E N 0.166 120.359 120.200 -0.013 0.000 2.409 104 E HA -0.128 4.223 4.350 0.000 0.000 0.198 104 E C 0.328 176.921 176.600 -0.012 0.000 1.024 104 E CA 0.488 56.883 56.400 -0.008 0.000 0.861 104 E CB 0.256 29.952 29.700 -0.008 0.000 0.788 104 E HN 0.329 nan 8.360 nan 0.000 0.521 105 D N 0.563 120.952 120.400 -0.019 0.000 2.274 105 D HA 0.025 4.665 4.640 0.000 0.000 0.239 105 D C 0.487 176.774 176.300 -0.021 0.000 1.104 105 D CA -0.036 53.950 54.000 -0.022 0.000 0.840 105 D CB 1.027 41.808 40.800 -0.031 0.000 1.100 105 D HN -0.052 nan 8.370 nan 0.000 0.477 106 E N 2.727 122.918 120.200 -0.014 0.000 2.058 106 E HA -0.224 4.126 4.350 0.000 0.000 0.194 106 E C 1.492 178.083 176.600 -0.015 0.000 0.997 106 E CA 1.264 57.659 56.400 -0.009 0.000 0.801 106 E CB 0.239 29.936 29.700 -0.006 0.000 0.746 106 E HN 0.505 nan 8.360 nan 0.000 0.450 107 K N 0.661 121.048 120.400 -0.021 0.000 2.009 107 K HA -0.187 4.133 4.320 0.000 0.000 0.210 107 K C 2.340 178.916 176.600 -0.040 0.000 1.049 107 K CA 1.230 57.501 56.287 -0.028 0.000 0.929 107 K CB -0.228 32.253 32.500 -0.031 0.000 0.714 107 K HN 0.012 nan 8.250 nan 0.000 0.440 108 R N 1.575 122.045 120.500 -0.051 0.000 2.080 108 R HA -0.220 4.120 4.340 0.000 0.000 0.236 108 R C 2.289 178.540 176.300 -0.081 0.000 1.137 108 R CA 2.026 58.083 56.100 -0.072 0.000 0.943 108 R CB -0.178 30.074 30.300 -0.079 0.000 0.846 108 R HN 0.283 nan 8.270 nan 0.000 0.431 109 E N -0.319 119.844 120.200 -0.062 0.000 2.118 109 E HA -0.224 4.126 4.350 0.000 0.000 0.195 109 E C 1.727 178.320 176.600 -0.012 0.000 0.992 109 E CA 1.335 57.707 56.400 -0.047 0.000 0.804 109 E CB -0.114 29.584 29.700 -0.005 0.000 0.741 109 E HN 0.497 nan 8.360 nan 0.000 0.458 110 A N 1.163 123.978 122.820 -0.009 0.000 1.877 110 A HA -0.171 4.149 4.320 0.000 0.000 0.216 110 A C 2.209 179.794 177.584 0.001 0.000 1.186 110 A CA 1.510 53.550 52.037 0.005 0.000 0.620 110 A CB -0.490 18.509 19.000 -0.002 0.000 0.822 110 A HN 0.180 nan 8.150 nan 0.000 0.443 111 R N -0.844 119.643 120.500 -0.022 0.000 2.083 111 R HA -0.066 4.274 4.340 0.000 0.000 0.237 111 R C 2.188 178.473 176.300 -0.025 0.000 1.137 111 R CA 1.476 57.560 56.100 -0.026 0.000 0.951 111 R CB -0.529 29.743 30.300 -0.047 0.000 0.851 111 R HN 0.536 nan 8.270 nan 0.000 0.434 112 L N 0.618 121.801 121.223 -0.067 0.000 1.990 112 L HA -0.265 4.075 4.340 0.000 0.000 0.213 112 L C 2.295 179.216 176.870 0.085 0.000 1.072 112 L CA 1.694 56.468 54.840 -0.110 0.000 0.755 112 L CB -0.288 41.526 42.059 -0.409 0.000 0.889 112 L HN 0.300 nan 8.230 nan 0.000 0.432 113 E N -0.355 119.932 120.200 0.145 0.000 2.031 113 E HA -0.133 4.217 4.350 0.000 0.000 0.193 113 E C 1.091 177.756 176.600 0.107 0.000 0.994 113 E CA 0.843 57.363 56.400 0.201 0.000 0.800 113 E CB -0.067 29.729 29.700 0.159 0.000 0.752 113 E HN 0.505 nan 8.360 nan 0.000 0.447 114 S N 1.051 116.788 115.700 0.062 0.000 2.542 114 S HA -0.160 4.310 4.470 0.000 0.000 0.287 114 S C 0.770 175.394 174.600 0.041 0.000 1.315 114 S CA 0.602 58.825 58.200 0.039 0.000 1.037 114 S CB 0.630 63.843 63.200 0.023 0.000 0.822 114 S HN 0.405 nan 8.310 nan 0.000 0.513 115 E N -0.223 119.995 120.200 0.030 0.000 2.481 115 E HA 0.164 4.514 4.350 0.000 0.000 0.198 115 E C -0.092 176.520 176.600 0.020 0.000 1.027 115 E CA -0.171 56.246 56.400 0.028 0.000 0.900 115 E CB 0.110 29.823 29.700 0.022 0.000 0.993 115 E HN 0.656 nan 8.360 nan 0.000 0.482 116 D N 0.460 120.870 120.400 0.017 0.000 2.433 116 D HA 0.122 4.762 4.640 0.000 0.000 0.211 116 D C -0.437 175.869 176.300 0.010 0.000 1.114 116 D CA 0.236 54.244 54.000 0.012 0.000 0.837 116 D CB 0.631 41.437 40.800 0.010 0.000 0.984 116 D HN 0.133 nan 8.370 nan 0.000 0.505 117 D N 0.151 120.557 120.400 0.010 0.000 2.661 117 D HA 0.203 4.843 4.640 0.000 0.000 0.228 117 D C -1.047 175.255 176.300 0.002 0.000 1.210 117 D CA -0.331 53.672 54.000 0.004 0.000 0.826 117 D CB 2.434 43.233 40.800 -0.001 0.000 1.542 117 D HN -0.098 nan 8.370 nan 0.000 0.447 118 S N 0.437 116.134 115.700 -0.005 0.000 2.536 118 S HA 0.912 5.382 4.470 0.000 0.000 0.298 118 S C -0.375 174.206 174.600 -0.032 0.000 1.083 118 S CA -0.714 57.478 58.200 -0.012 0.000 0.995 118 S CB 2.021 65.218 63.200 -0.005 0.000 1.058 118 S HN 0.575 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.789 122.820 -0.052 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 119 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486