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 1vql_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 -0.163 120.237 120.400 -0.001 0.000 2.356 2 K HA 0.212 4.532 4.320 0.000 0.000 0.195 2 K C 0.081 176.681 176.600 -0.001 0.000 1.037 2 K CA -0.022 56.264 56.287 -0.001 0.000 1.014 2 K CB -0.226 32.274 32.500 -0.000 0.000 0.815 2 K HN 0.600 nan 8.250 nan 0.000 0.507 3 Q N 1.950 121.750 119.800 -0.001 0.000 2.286 3 Q HA 0.082 4.422 4.340 0.000 0.000 0.267 3 Q C -2.049 173.950 176.000 -0.002 0.000 1.028 3 Q CA -1.798 54.005 55.803 -0.001 0.000 0.901 3 Q CB 1.051 29.788 28.738 -0.001 0.000 1.183 3 Q HN 0.009 nan 8.270 nan 0.000 0.392 4 P HA -0.221 nan 4.420 nan 0.000 0.216 4 P C 0.344 177.642 177.300 -0.003 0.000 1.153 4 P CA 1.275 64.374 63.100 -0.002 0.000 0.858 4 P CB 0.324 32.023 31.700 -0.002 0.000 0.789 5 D N -0.729 119.670 120.400 -0.003 0.000 2.104 5 D HA -0.148 4.492 4.640 0.000 0.000 0.194 5 D C 1.864 178.162 176.300 -0.004 0.000 0.994 5 D CA 1.186 55.184 54.000 -0.003 0.000 0.830 5 D CB -0.423 40.376 40.800 -0.003 0.000 0.959 5 D HN 0.167 nan 8.370 nan 0.000 0.452 6 K N 0.121 120.519 120.400 -0.004 0.000 2.097 6 K HA -0.105 4.215 4.320 0.000 0.000 0.205 6 K C 2.126 178.723 176.600 -0.006 0.000 1.050 6 K CA 0.688 56.972 56.287 -0.005 0.000 0.938 6 K CB 0.016 32.514 32.500 -0.003 0.000 0.718 6 K HN 0.165 nan 8.250 nan 0.000 0.442 7 Q N 0.770 120.566 119.800 -0.006 0.000 2.020 7 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 7 Q C 2.121 178.116 176.000 -0.009 0.000 0.982 7 Q CA 1.497 57.295 55.803 -0.007 0.000 0.838 7 Q CB -0.199 28.536 28.738 -0.006 0.000 0.899 7 Q HN 0.310 nan 8.270 nan 0.000 0.423 8 R N 0.514 121.009 120.500 -0.008 0.000 2.096 8 R HA -0.118 4.222 4.340 0.000 0.000 0.235 8 R C 2.355 178.648 176.300 -0.011 0.000 1.127 8 R CA 1.303 57.397 56.100 -0.009 0.000 0.968 8 R CB -0.203 30.093 30.300 -0.007 0.000 0.861 8 R HN 0.157 nan 8.270 nan 0.000 0.440 9 K N 0.959 121.353 120.400 -0.010 0.000 2.026 9 K HA -0.141 4.179 4.320 0.000 0.000 0.208 9 K C 2.213 178.804 176.600 -0.014 0.000 1.048 9 K CA 1.902 58.182 56.287 -0.011 0.000 0.929 9 K CB -0.061 32.434 32.500 -0.008 0.000 0.713 9 K HN 0.170 nan 8.250 nan 0.000 0.439 10 S N 0.029 115.721 115.700 -0.014 0.000 2.419 10 S HA -0.182 4.288 4.470 0.000 0.000 0.233 10 S C 1.891 176.476 174.600 -0.026 0.000 1.016 10 S CA 1.062 59.251 58.200 -0.018 0.000 0.974 10 S CB -0.185 63.006 63.200 -0.016 0.000 0.786 10 S HN 0.414 nan 8.310 nan 0.000 0.492 11 Q N 0.530 120.315 119.800 -0.024 0.000 2.089 11 Q HA 0.176 4.516 4.340 0.000 0.000 0.195 11 Q C 2.584 178.565 176.000 -0.032 0.000 0.963 11 Q CA 0.813 56.598 55.803 -0.029 0.000 0.834 11 Q CB -0.066 28.658 28.738 -0.023 0.000 0.906 11 Q HN 0.529 nan 8.270 nan 0.000 0.452 12 R N 0.284 120.768 120.500 -0.025 0.000 2.115 12 R HA -0.002 4.338 4.340 0.000 0.000 0.226 12 R C 1.446 177.729 176.300 -0.028 0.000 1.100 12 R CA 0.878 56.963 56.100 -0.025 0.000 0.980 12 R CB 0.121 30.410 30.300 -0.018 0.000 0.875 12 R HN 0.093 nan 8.270 nan 0.000 0.445 13 R N 0.194 120.678 120.500 -0.026 0.000 2.427 13 R HA 0.254 4.594 4.340 0.000 0.000 0.262 13 R C -0.027 176.253 176.300 -0.033 0.000 0.943 13 R CA -0.241 55.844 56.100 -0.025 0.000 1.081 13 R CB 0.912 31.202 30.300 -0.017 0.000 1.166 13 R HN 0.010 nan 8.270 nan 0.000 0.534 14 A N 2.844 125.636 122.820 -0.047 0.000 2.511 14 A HA 0.251 4.571 4.320 0.000 0.000 0.242 14 A C -2.045 175.493 177.584 -0.077 0.000 1.069 14 A CA -1.021 50.973 52.037 -0.070 0.000 0.763 14 A CB 0.018 18.962 19.000 -0.093 0.000 1.001 14 A HN -0.029 nan 8.150 nan 0.000 0.498 15 P HA 0.083 nan 4.420 nan 0.000 0.271 15 P C 1.068 178.319 177.300 -0.082 0.000 1.244 15 P CA -0.420 62.661 63.100 -0.032 0.000 0.793 15 P CB 0.400 32.135 31.700 0.058 0.000 0.984 16 L N 0.750 121.959 121.223 -0.024 0.000 2.042 16 L HA -0.238 4.102 4.340 0.000 0.000 0.210 16 L C 2.466 179.260 176.870 -0.127 0.000 1.076 16 L CA 1.628 56.421 54.840 -0.078 0.000 0.749 16 L CB -1.002 41.038 42.059 -0.032 0.000 0.893 16 L HN 0.643 nan 8.230 nan 0.000 0.432 17 H N -0.464 118.577 119.070 -0.049 0.000 2.545 17 H HA -0.100 4.456 4.556 0.000 0.000 0.282 17 H C 1.180 176.553 175.328 0.075 0.000 1.020 17 H CA 1.061 57.140 56.048 0.052 0.000 1.243 17 H CB -0.139 29.677 29.762 0.090 0.000 1.377 17 H HN 0.490 nan 8.280 nan 0.000 0.581 18 E N 0.434 120.315 120.200 -0.532 0.000 2.463 18 E HA 0.130 4.480 4.350 0.000 0.000 0.193 18 E C 1.608 178.088 176.600 -0.201 0.000 1.041 18 E CA -0.281 55.890 56.400 -0.381 0.000 0.879 18 E CB 0.444 29.884 29.700 -0.432 0.000 0.997 18 E HN 0.412 nan 8.360 nan 0.000 0.478 19 R N -0.403 119.957 120.500 -0.234 0.000 2.280 19 R HA 0.074 4.414 4.340 0.000 0.000 0.195 19 R C 1.517 177.716 176.300 -0.167 0.000 0.935 19 R CA 0.123 56.105 56.100 -0.196 0.000 1.033 19 R CB 0.206 30.379 30.300 -0.212 0.000 0.964 19 R HN 0.250 nan 8.270 nan 0.000 0.489 20 H N 1.903 120.944 119.070 -0.048 0.000 2.352 20 H HA -0.142 4.414 4.556 0.000 0.000 0.299 20 H C 1.752 177.059 175.328 -0.035 0.000 1.097 20 H CA 1.617 57.645 56.048 -0.033 0.000 1.311 20 H CB 0.089 29.839 29.762 -0.021 0.000 1.377 20 H HN 0.256 nan 8.280 nan 0.000 0.504 21 K N 1.156 121.602 120.400 0.078 0.000 2.442 21 K HA -0.114 4.206 4.320 0.000 0.000 0.198 21 K C 1.378 177.981 176.600 0.004 0.000 1.044 21 K CA 1.138 57.443 56.287 0.030 0.000 0.948 21 K CB -0.039 32.468 32.500 0.010 0.000 0.762 21 K HN 0.334 nan 8.250 nan 0.000 0.472 22 Q N 1.047 120.839 119.800 -0.014 0.000 2.360 22 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 22 Q C 0.745 176.736 176.000 -0.016 0.000 0.915 22 Q CA 0.403 56.193 55.803 -0.023 0.000 0.943 22 Q CB 0.884 29.597 28.738 -0.042 0.000 1.064 22 Q HN 0.355 nan 8.270 nan 0.000 0.511 23 V N -2.581 117.331 119.914 -0.003 0.000 2.988 23 V HA 0.357 4.477 4.120 0.000 0.000 0.356 23 V C -0.005 176.094 176.094 0.008 0.000 1.380 23 V CA -0.609 61.691 62.300 0.000 0.000 1.184 23 V CB -0.130 31.694 31.823 0.002 0.000 1.204 23 V HN 0.057 nan 8.190 nan 0.000 0.530 24 R N 1.469 121.973 120.500 0.008 0.000 2.459 24 R HA 0.853 5.193 4.340 0.000 0.000 0.281 24 R C -0.103 176.198 176.300 0.001 0.000 1.050 24 R CA 0.436 56.538 56.100 0.004 0.000 1.055 24 R CB 1.790 32.093 30.300 0.005 0.000 1.045 24 R HN 0.561 nan 8.270 nan 0.000 0.495 25 A N 1.336 124.155 122.820 -0.001 0.000 2.435 25 A HA 0.398 4.718 4.320 0.000 0.000 0.304 25 A C -0.378 177.207 177.584 0.002 0.000 1.064 25 A CA -0.630 51.408 52.037 0.001 0.000 0.727 25 A CB 1.886 20.886 19.000 0.001 0.000 1.284 25 A HN 0.573 nan 8.150 nan 0.000 0.415 26 T N 1.203 115.761 114.554 0.006 0.000 2.903 26 T HA 0.407 4.757 4.350 0.000 0.000 0.314 26 T C 0.095 174.803 174.700 0.012 0.000 1.078 26 T CA 0.361 62.467 62.100 0.010 0.000 1.114 26 T CB -0.422 68.453 68.868 0.012 0.000 0.987 26 T HN 0.397 nan 8.240 nan 0.000 0.548 27 L N 3.218 124.452 121.223 0.018 0.000 2.375 27 L HA 0.430 4.770 4.340 0.000 0.000 0.268 27 L C 1.112 178.001 176.870 0.031 0.000 1.058 27 L CA -0.933 53.923 54.840 0.026 0.000 0.803 27 L CB 1.529 43.612 42.059 0.039 0.000 1.212 27 L HN 0.776 nan 8.230 nan 0.000 0.451 28 S N 0.860 116.581 115.700 0.035 0.000 2.596 28 S HA 0.189 4.659 4.470 0.000 0.000 0.260 28 S C 1.123 175.744 174.600 0.036 0.000 1.336 28 S CA -0.062 58.158 58.200 0.033 0.000 0.993 28 S CB 1.121 64.341 63.200 0.034 0.000 0.923 28 S HN 0.710 nan 8.310 nan 0.000 0.567 29 A N 1.062 123.898 122.820 0.028 0.000 1.883 29 A HA -0.126 4.194 4.320 0.000 0.000 0.217 29 A C 1.878 179.478 177.584 0.027 0.000 1.186 29 A CA 1.838 53.890 52.037 0.025 0.000 0.624 29 A CB -1.266 17.744 19.000 0.017 0.000 0.822 29 A HN 0.899 nan 8.150 nan 0.000 0.444 30 D N 0.225 120.642 120.400 0.028 0.000 2.088 30 D HA -0.161 4.479 4.640 0.000 0.000 0.191 30 D C 2.002 178.326 176.300 0.041 0.000 0.992 30 D CA 1.483 55.497 54.000 0.024 0.000 0.831 30 D CB -0.609 40.205 40.800 0.024 0.000 0.973 30 D HN 0.442 nan 8.370 nan 0.000 0.447 31 L N 0.515 121.788 121.223 0.082 0.000 2.081 31 L HA -0.187 4.153 4.340 0.000 0.000 0.212 31 L C 2.676 179.656 176.870 0.183 0.000 1.080 31 L CA 1.193 56.137 54.840 0.173 0.000 0.754 31 L CB -0.339 41.822 42.059 0.170 0.000 0.893 31 L HN -0.011 nan 8.230 nan 0.000 0.433 32 R N -0.245 120.317 120.500 0.104 0.000 2.096 32 R HA -0.210 4.130 4.340 0.000 0.000 0.235 32 R C 2.261 178.599 176.300 0.063 0.000 1.127 32 R CA 1.567 57.718 56.100 0.085 0.000 0.968 32 R CB -0.225 30.105 30.300 0.051 0.000 0.861 32 R HN 0.285 nan 8.270 nan 0.000 0.440 33 E N 1.253 121.472 120.200 0.031 0.000 2.047 33 E HA -0.205 4.145 4.350 0.000 0.000 0.191 33 E C 1.745 178.315 176.600 -0.050 0.000 0.987 33 E CA 1.532 57.929 56.400 -0.005 0.000 0.799 33 E CB -0.070 29.622 29.700 -0.013 0.000 0.752 33 E HN 0.284 nan 8.360 nan 0.000 0.449 34 E N -1.496 118.647 120.200 -0.095 0.000 2.118 34 E HA -0.193 4.157 4.350 0.000 0.000 0.195 34 E C 0.769 177.070 176.600 -0.499 0.000 0.992 34 E CA 1.203 57.411 56.400 -0.320 0.000 0.804 34 E CB -0.042 29.399 29.700 -0.432 0.000 0.741 34 E HN 0.465 nan 8.360 nan 0.000 0.458 35 Y N -1.577 118.723 120.300 -0.001 0.000 2.500 35 Y HA 0.320 4.870 4.550 0.000 0.000 0.246 35 Y C 1.032 176.932 175.900 -0.001 0.000 1.146 35 Y CA 0.073 58.173 58.100 -0.001 0.000 1.230 35 Y CB 1.462 39.921 38.460 -0.002 0.000 1.214 35 Y HN 0.106 nan 8.280 nan 0.000 0.526 36 G N 1.366 110.225 108.800 0.098 0.000 2.305 36 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 36 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 36 G C -0.229 174.712 174.900 0.069 0.000 1.036 36 G CA 0.258 45.397 45.100 0.064 0.000 0.887 36 G HN 0.433 nan 8.290 nan 0.000 0.505 37 Q N -2.120 117.731 119.800 0.085 0.000 2.451 37 Q HA 0.603 4.943 4.340 0.000 0.000 0.281 37 Q C 0.956 176.986 176.000 0.049 0.000 1.099 37 Q CA -0.982 54.857 55.803 0.059 0.000 0.806 37 Q CB 1.588 30.359 28.738 0.054 0.000 1.419 37 Q HN 0.180 nan 8.270 nan 0.000 0.427 38 R N 0.672 121.190 120.500 0.031 0.000 2.156 38 R HA 0.089 4.429 4.340 0.000 0.000 0.207 38 R C 0.025 176.337 176.300 0.021 0.000 1.040 38 R CA 0.922 57.038 56.100 0.026 0.000 1.013 38 R CB 0.489 30.801 30.300 0.019 0.000 0.931 38 R HN 0.749 nan 8.270 nan 0.000 0.465 39 N N -1.198 117.510 118.700 0.014 0.000 2.972 39 N HA 0.331 5.071 4.740 0.000 0.000 0.262 39 N C -1.681 173.822 175.510 -0.011 0.000 1.478 39 N CA -0.808 52.244 53.050 0.003 0.000 0.841 39 N CB 2.178 40.667 38.487 0.003 0.000 1.512 39 N HN -0.091 nan 8.380 nan 0.000 0.548 40 V N -0.674 119.227 119.914 -0.021 0.000 3.232 40 V HA 0.433 4.553 4.120 0.000 0.000 0.303 40 V C -1.152 174.925 176.094 -0.028 0.000 1.311 40 V CA -0.957 61.319 62.300 -0.039 0.000 1.061 40 V CB 2.523 34.302 31.823 -0.074 0.000 1.085 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 R N 2.249 122.729 120.500 -0.034 0.000 2.242 41 R HA 0.489 4.829 4.340 0.000 0.000 0.334 41 R C -1.022 175.267 176.300 -0.018 0.000 1.071 41 R CA -0.325 55.767 56.100 -0.013 0.000 0.922 41 R CB 0.862 31.157 30.300 -0.007 0.000 1.023 41 R HN 0.621 nan 8.270 nan 0.000 0.458 42 V N 5.880 125.789 119.914 -0.008 0.000 2.475 42 V HA -0.064 4.056 4.120 0.000 0.000 0.292 42 V C 0.704 176.793 176.094 -0.009 0.000 1.003 42 V CA 0.554 62.847 62.300 -0.012 0.000 1.120 42 V CB -0.007 31.811 31.823 -0.007 0.000 0.937 42 V HN 0.820 nan 8.190 nan 0.000 0.476 43 N N 3.213 121.903 118.700 -0.018 0.000 2.472 43 N HA 0.438 5.178 4.740 0.000 0.000 0.289 43 N C 0.834 176.337 175.510 -0.013 0.000 1.156 43 N CA -0.224 52.817 53.050 -0.015 0.000 0.940 43 N CB 1.825 40.296 38.487 -0.026 0.000 1.200 43 N HN 0.692 nan 8.380 nan 0.000 0.511 44 A N 0.618 123.431 122.820 -0.011 0.000 2.247 44 A HA 0.078 4.398 4.320 0.000 0.000 0.205 44 A C 1.353 178.933 177.584 -0.007 0.000 1.261 44 A CA 0.987 53.017 52.037 -0.010 0.000 0.853 44 A CB -0.692 18.300 19.000 -0.012 0.000 0.793 44 A HN 0.786 nan 8.150 nan 0.000 0.487 45 G N -1.204 107.591 108.800 -0.009 0.000 2.739 45 G HA2 0.138 4.098 3.960 0.000 0.000 0.200 45 G HA3 0.138 4.098 3.960 0.000 0.000 0.200 45 G C 0.088 174.985 174.900 -0.006 0.000 1.069 45 G CA 0.014 45.109 45.100 -0.007 0.000 0.768 45 G HN 0.408 nan 8.290 nan 0.000 0.565 46 D N 1.176 121.570 120.400 -0.010 0.000 2.341 46 D HA 0.237 4.877 4.640 0.000 0.000 0.235 46 D C 0.023 176.322 176.300 -0.001 0.000 1.265 46 D CA 0.855 54.850 54.000 -0.009 0.000 0.888 46 D CB 0.469 41.260 40.800 -0.015 0.000 1.192 46 D HN -0.028 nan 8.370 nan 0.000 0.462 47 T N 0.030 114.586 114.554 0.002 0.000 2.856 47 T HA 0.542 4.893 4.350 0.000 0.000 0.283 47 T C -0.489 174.215 174.700 0.007 0.000 1.008 47 T CA -0.612 61.492 62.100 0.007 0.000 0.997 47 T CB 1.881 70.756 68.868 0.011 0.000 0.992 47 T HN 0.119 nan 8.240 nan 0.000 0.454 48 V N 2.574 122.493 119.914 0.008 0.000 3.049 48 V HA 0.593 4.713 4.120 0.000 0.000 0.309 48 V C -1.520 174.583 176.094 0.015 0.000 1.148 48 V CA -1.030 61.276 62.300 0.010 0.000 0.990 48 V CB 2.406 34.232 31.823 0.005 0.000 1.039 48 V HN 1.023 nan 8.190 nan 0.000 0.430 49 E N 3.530 123.741 120.200 0.018 0.000 2.183 49 E HA 0.692 5.042 4.350 0.000 0.000 0.271 49 E C -1.334 175.283 176.600 0.029 0.000 0.919 49 E CA -0.807 55.608 56.400 0.025 0.000 0.781 49 E CB 2.127 31.842 29.700 0.025 0.000 1.140 49 E HN 0.344 nan 8.360 nan 0.000 0.402 50 V N 4.412 124.350 119.914 0.041 0.000 2.488 50 V HA 0.054 4.174 4.120 0.000 0.000 0.277 50 V C 0.695 176.820 176.094 0.052 0.000 1.046 50 V CA -0.198 62.133 62.300 0.052 0.000 0.986 50 V CB 0.509 32.384 31.823 0.087 0.000 0.989 50 V HN 0.756 nan 8.190 nan 0.000 0.475 51 L N 4.049 125.298 121.223 0.043 0.000 2.766 51 L HA 0.352 4.692 4.340 0.000 0.000 0.242 51 L C 1.728 178.620 176.870 0.038 0.000 1.136 51 L CA 0.062 54.924 54.840 0.037 0.000 0.933 51 L CB 0.034 42.109 42.059 0.027 0.000 1.241 51 L HN 0.583 nan 8.230 nan 0.000 0.522 52 R N -0.385 120.144 120.500 0.049 0.000 3.059 52 R HA 0.280 4.620 4.340 0.000 0.000 0.161 52 R C 1.199 177.535 176.300 0.060 0.000 0.758 52 R CA 0.748 56.876 56.100 0.046 0.000 1.064 52 R CB -0.541 29.782 30.300 0.037 0.000 1.538 52 R HN 0.182 nan 8.270 nan 0.000 0.574 53 G N 1.542 110.397 108.800 0.091 0.000 2.335 53 G HA2 -0.142 3.818 3.960 0.000 0.000 0.285 53 G HA3 -0.142 3.818 3.960 0.000 0.000 0.285 53 G C 0.336 175.295 174.900 0.098 0.000 1.448 53 G CA 0.305 45.477 45.100 0.120 0.000 1.070 53 G HN 0.106 nan 8.290 nan 0.000 0.564 54 D N -0.760 119.701 120.400 0.101 0.000 2.347 54 D HA 0.029 4.669 4.640 0.000 0.000 0.215 54 D C 1.425 177.576 176.300 -0.248 0.000 0.976 54 D CA 0.576 54.510 54.000 -0.110 0.000 0.884 54 D CB 0.024 40.682 40.800 -0.236 0.000 0.915 54 D HN 0.221 nan 8.370 nan 0.000 0.526 55 F N 0.623 120.572 119.950 -0.002 0.000 2.639 55 F HA 0.363 4.890 4.527 0.000 0.000 0.300 55 F C 1.009 176.810 175.800 0.001 0.000 1.109 55 F CA -0.761 57.238 58.000 -0.001 0.000 1.335 55 F CB -0.318 38.681 39.000 -0.003 0.000 1.014 55 F HN -0.247 nan 8.300 nan 0.000 0.537 56 A N 0.294 123.190 122.820 0.127 0.000 2.546 56 A HA 0.439 4.759 4.320 0.000 0.000 0.243 56 A C 1.492 179.113 177.584 0.061 0.000 1.063 56 A CA 1.003 53.090 52.037 0.083 0.000 0.757 56 A CB -0.506 18.523 19.000 0.049 0.000 0.991 56 A HN 0.938 nan 8.150 nan 0.000 0.503 57 G N 1.575 110.410 108.800 0.057 0.000 2.339 57 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 57 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 57 G C 0.130 175.060 174.900 0.051 0.000 1.015 57 G CA 0.218 45.344 45.100 0.043 0.000 0.635 57 G HN 0.821 nan 8.290 nan 0.000 0.499 58 E N 1.185 121.431 120.200 0.076 0.000 2.366 58 E HA 0.529 4.879 4.350 0.000 0.000 0.266 58 E C -0.178 176.456 176.600 0.057 0.000 1.051 58 E CA 0.056 56.502 56.400 0.076 0.000 0.884 58 E CB 0.948 30.722 29.700 0.124 0.000 1.006 58 E HN 0.511 nan 8.360 nan 0.000 0.417 59 E N 0.060 120.285 120.200 0.043 0.000 2.312 59 E HA 0.678 5.028 4.350 0.000 0.000 0.267 59 E C -0.456 176.158 176.600 0.024 0.000 0.894 59 E CA -0.847 55.571 56.400 0.030 0.000 0.773 59 E CB 2.244 31.959 29.700 0.025 0.000 1.241 59 E HN 0.596 nan 8.360 nan 0.000 0.432 60 G N 0.851 109.661 108.800 0.016 0.000 2.349 60 G HA2 0.141 4.101 3.960 0.000 0.000 0.294 60 G HA3 0.141 4.101 3.960 0.000 0.000 0.294 60 G C -1.632 173.273 174.900 0.008 0.000 1.380 60 G CA -0.828 44.279 45.100 0.012 0.000 0.811 60 G HN 0.478 nan 8.290 nan 0.000 0.519 61 E N -0.243 119.961 120.200 0.007 0.000 2.283 61 E HA 0.480 4.830 4.350 0.000 0.000 0.278 61 E C -0.173 176.431 176.600 0.006 0.000 1.027 61 E CA -0.602 55.801 56.400 0.006 0.000 0.843 61 E CB 1.421 31.125 29.700 0.007 0.000 1.062 61 E HN 0.261 nan 8.360 nan 0.000 0.401 62 V N 6.703 126.620 119.914 0.005 0.000 2.439 62 V HA -0.017 4.103 4.120 0.000 0.000 0.271 62 V C 1.095 177.197 176.094 0.012 0.000 1.040 62 V CA -0.156 62.149 62.300 0.008 0.000 1.002 62 V CB 0.658 32.482 31.823 0.001 0.000 1.000 62 V HN 0.735 nan 8.190 nan 0.000 0.477 63 I N 3.141 123.729 120.570 0.030 0.000 3.427 63 I HA 0.185 4.355 4.170 0.000 0.000 0.288 63 I C 0.779 176.908 176.117 0.019 0.000 1.249 63 I CA 0.728 62.047 61.300 0.032 0.000 1.421 63 I CB -0.895 37.136 38.000 0.052 0.000 1.086 63 I HN 0.768 nan 8.210 nan 0.000 0.448 64 N N -0.364 118.336 118.700 -0.000 0.000 2.745 64 N HA 0.416 5.156 4.740 0.000 0.000 0.256 64 N C -1.710 173.725 175.510 -0.126 0.000 1.268 64 N CA -0.309 52.690 53.050 -0.084 0.000 0.887 64 N CB 2.239 40.622 38.487 -0.173 0.000 1.575 64 N HN -0.257 nan 8.380 nan 0.000 0.496 65 V N 1.987 121.828 119.914 -0.121 0.000 2.419 65 V HA 0.330 4.450 4.120 0.000 0.000 0.287 65 V C -1.137 174.889 176.094 -0.114 0.000 1.017 65 V CA -0.711 61.528 62.300 -0.101 0.000 0.844 65 V CB 1.281 33.078 31.823 -0.043 0.000 1.011 65 V HN 0.717 nan 8.190 nan 0.000 0.429 66 D N 4.242 124.556 120.400 -0.144 0.000 2.396 66 D HA 0.331 4.971 4.640 0.000 0.000 0.225 66 D C 0.940 177.185 176.300 -0.092 0.000 1.121 66 D CA -0.128 53.797 54.000 -0.124 0.000 0.853 66 D CB 1.485 42.195 40.800 -0.149 0.000 1.043 66 D HN 0.413 nan 8.370 nan 0.000 0.500 67 L N 2.728 123.897 121.223 -0.090 0.000 2.141 67 L HA -0.093 4.247 4.340 0.000 0.000 0.209 67 L C 1.780 178.595 176.870 -0.092 0.000 1.094 67 L CA 0.845 55.621 54.840 -0.107 0.000 0.763 67 L CB -0.123 41.843 42.059 -0.153 0.000 0.908 67 L HN 0.430 nan 8.230 nan 0.000 0.437 68 D N 0.435 120.790 120.400 -0.075 0.000 2.117 68 D HA -0.209 4.431 4.640 0.000 0.000 0.197 68 D C 1.818 178.088 176.300 -0.050 0.000 0.987 68 D CA 1.412 55.377 54.000 -0.059 0.000 0.829 68 D CB 0.206 40.977 40.800 -0.047 0.000 0.961 68 D HN 0.115 nan 8.370 nan 0.000 0.460 69 K N -0.738 119.633 120.400 -0.049 0.000 2.372 69 K HA 0.424 4.744 4.320 0.000 0.000 0.200 69 K C 0.212 176.790 176.600 -0.037 0.000 1.022 69 K CA 0.422 56.688 56.287 -0.036 0.000 1.125 69 K CB 0.909 33.393 32.500 -0.026 0.000 0.855 69 K HN 0.144 nan 8.250 nan 0.000 0.524 70 A N 0.960 123.750 122.820 -0.050 0.000 2.640 70 A HA -0.154 4.166 4.320 0.000 0.000 0.300 70 A C -0.092 177.472 177.584 -0.033 0.000 1.499 70 A CA 0.633 52.643 52.037 -0.046 0.000 0.759 70 A CB -1.958 17.018 19.000 -0.040 0.000 1.048 70 A HN 0.091 nan 8.150 nan 0.000 0.450 71 V N 0.285 120.175 119.914 -0.041 0.000 3.159 71 V HA 0.840 4.960 4.120 0.000 0.000 0.308 71 V C 0.204 176.271 176.094 -0.045 0.000 1.190 71 V CA -0.190 62.096 62.300 -0.024 0.000 1.037 71 V CB 2.358 34.182 31.823 0.002 0.000 1.060 71 V HN 1.072 nan 8.190 nan 0.000 0.437 72 I N -0.838 119.729 120.570 -0.005 0.000 2.785 72 I HA 0.735 4.905 4.170 0.000 0.000 0.302 72 I C -1.299 174.900 176.117 0.138 0.000 1.069 72 I CA -0.681 60.615 61.300 -0.007 0.000 1.045 72 I CB 2.519 40.516 38.000 -0.006 0.000 1.236 72 I HN 0.539 nan 8.210 nan 0.000 0.429 73 H N 3.785 122.824 119.070 -0.052 0.000 2.459 73 H HA 0.695 5.251 4.556 0.000 0.000 0.332 73 H C -0.785 174.505 175.328 -0.064 0.000 1.094 73 H CA -0.889 55.119 56.048 -0.067 0.000 1.224 73 H CB 2.151 31.882 29.762 -0.053 0.000 1.449 73 H HN 0.436 nan 8.280 nan 0.000 0.484 74 V N 2.682 122.606 119.914 0.017 0.000 2.604 74 V HA 0.120 4.240 4.120 0.000 0.000 0.305 74 V C 0.459 176.529 176.094 -0.040 0.000 1.043 74 V CA -1.104 61.187 62.300 -0.016 0.000 0.888 74 V CB 2.066 33.865 31.823 -0.040 0.000 0.995 74 V HN 0.752 nan 8.190 nan 0.000 0.429 75 E N 3.443 123.634 120.200 -0.016 0.000 2.529 75 E HA -0.062 4.288 4.350 0.000 0.000 0.259 75 E C 0.300 176.887 176.600 -0.021 0.000 0.966 75 E CA 0.864 57.255 56.400 -0.015 0.000 0.937 75 E CB 0.139 29.839 29.700 -0.000 0.000 0.923 75 E HN 0.775 nan 8.360 nan 0.000 0.468 76 D N 1.440 121.826 120.400 -0.023 0.000 2.792 76 D HA -0.179 4.461 4.640 0.000 0.000 0.192 76 D C -0.436 175.859 176.300 -0.008 0.000 1.007 76 D CA 0.953 54.953 54.000 0.000 0.000 1.020 76 D CB -0.846 39.970 40.800 0.027 0.000 1.089 76 D HN 0.262 nan 8.370 nan 0.000 0.438 77 V N 2.412 122.254 119.914 -0.119 0.000 2.223 77 V HA 0.318 4.438 4.120 0.000 0.000 0.249 77 V C 0.943 176.796 176.094 -0.400 0.000 1.233 77 V CA 0.868 62.942 62.300 -0.376 0.000 1.131 77 V CB 0.575 32.107 31.823 -0.486 0.000 1.298 77 V HN 0.324 nan 8.190 nan 0.000 0.498 78 T N 2.162 116.617 114.554 -0.165 0.000 2.864 78 T HA 0.831 5.181 4.350 0.000 0.000 0.289 78 T C -0.804 173.942 174.700 0.078 0.000 1.082 78 T CA -0.878 61.169 62.100 -0.089 0.000 1.009 78 T CB 2.047 70.887 68.868 -0.047 0.000 1.234 78 T HN 0.149 nan 8.240 nan 0.000 0.526 79 L N 0.370 121.613 121.223 0.034 0.000 2.341 79 L HA 0.617 4.958 4.340 0.000 0.000 0.267 79 L C -0.263 176.627 176.870 0.035 0.000 1.009 79 L CA -0.996 53.888 54.840 0.073 0.000 0.819 79 L CB 2.222 44.312 42.059 0.053 0.000 1.323 79 L HN 0.847 nan 8.230 nan 0.000 0.425 80 E N 2.756 122.978 120.200 0.036 0.000 2.081 80 E HA 0.259 4.609 4.350 0.000 0.000 0.276 80 E C -0.729 175.878 176.600 0.013 0.000 0.950 80 E CA -0.588 55.824 56.400 0.020 0.000 0.776 80 E CB 0.952 30.664 29.700 0.020 0.000 1.094 80 E HN 0.367 nan 8.360 nan 0.000 0.402 81 K N 1.913 122.317 120.400 0.007 0.000 2.159 81 K HA 0.049 4.369 4.320 0.000 0.000 0.242 81 K C 1.134 177.737 176.600 0.005 0.000 1.043 81 K CA 0.273 56.562 56.287 0.005 0.000 0.856 81 K CB 0.391 32.892 32.500 0.001 0.000 1.072 81 K HN 0.512 nan 8.250 nan 0.000 0.514 82 T N 0.976 115.533 114.554 0.004 0.000 2.777 82 T HA -0.145 4.205 4.350 0.000 0.000 0.266 82 T C 1.244 175.946 174.700 0.003 0.000 1.040 82 T CA 1.851 63.953 62.100 0.004 0.000 1.141 82 T CB -0.396 68.474 68.868 0.003 0.000 0.868 82 T HN 0.725 nan 8.240 nan 0.000 0.444 83 D N 0.687 121.089 120.400 0.003 0.000 2.350 83 D HA 0.170 4.810 4.640 0.000 0.000 0.216 83 D C 1.592 177.893 176.300 0.002 0.000 0.968 83 D CA 1.018 55.019 54.000 0.002 0.000 0.894 83 D CB -0.544 40.257 40.800 0.002 0.000 0.909 83 D HN 0.514 nan 8.370 nan 0.000 0.520 84 G N -0.036 108.766 108.800 0.003 0.000 2.278 84 G HA2 -0.291 3.669 3.960 0.000 0.000 0.210 84 G HA3 -0.291 3.669 3.960 0.000 0.000 0.210 84 G C 0.134 175.036 174.900 0.003 0.000 1.000 84 G CA 0.038 45.141 45.100 0.004 0.000 0.635 84 G HN 0.634 nan 8.290 nan 0.000 0.495 85 E N 1.120 121.321 120.200 0.002 0.000 2.458 85 E HA 0.321 4.671 4.350 0.000 0.000 0.264 85 E C -0.140 176.460 176.600 -0.001 0.000 1.097 85 E CA 0.332 56.733 56.400 0.000 0.000 0.973 85 E CB 0.319 30.018 29.700 -0.001 0.000 0.963 85 E HN 0.411 nan 8.360 nan 0.000 0.451 86 E N 2.236 122.434 120.200 -0.004 0.000 2.145 86 E HA 0.351 4.701 4.350 0.000 0.000 0.270 86 E C -1.166 175.420 176.600 -0.024 0.000 0.906 86 E CA -0.898 55.498 56.400 -0.007 0.000 0.761 86 E CB 1.484 31.183 29.700 -0.002 0.000 1.116 86 E HN 0.401 nan 8.360 nan 0.000 0.408 87 V N 1.760 121.652 119.914 -0.038 0.000 2.864 87 V HA 0.731 4.851 4.120 0.000 0.000 0.314 87 V C -2.594 173.419 176.094 -0.134 0.000 1.073 87 V CA -2.600 59.656 62.300 -0.074 0.000 0.956 87 V CB 1.499 33.286 31.823 -0.060 0.000 1.023 87 V HN 0.585 nan 8.190 nan 0.000 0.435 88 P HA 0.293 nan 4.420 nan 0.000 0.275 88 P C -1.070 176.011 177.300 -0.364 0.000 1.228 88 P CA -0.263 62.605 63.100 -0.387 0.000 0.786 88 P CB 0.993 32.255 31.700 -0.730 0.000 0.927 89 R N 4.135 124.434 120.500 -0.335 0.000 2.215 89 R HA 0.449 4.789 4.340 0.000 0.000 0.337 89 R C -2.535 173.620 176.300 -0.242 0.000 1.010 89 R CA -2.344 53.606 56.100 -0.250 0.000 0.871 89 R CB -0.524 29.605 30.300 -0.285 0.000 1.134 89 R HN 0.272 nan 8.270 nan 0.000 0.477 90 P HA -0.016 nan 4.420 nan 0.000 0.265 90 P C -0.932 176.359 177.300 -0.015 0.000 1.187 90 P CA 0.268 63.385 63.100 0.028 0.000 0.766 90 P CB 0.529 32.281 31.700 0.087 0.000 0.820 91 L N 1.886 123.114 121.223 0.009 0.000 2.370 91 L HA 0.439 4.779 4.340 0.000 0.000 0.266 91 L C 0.235 177.107 176.870 0.003 0.000 1.002 91 L CA -0.896 53.936 54.840 -0.013 0.000 0.818 91 L CB 1.968 44.005 42.059 -0.036 0.000 1.325 91 L HN 0.296 nan 8.230 nan 0.000 0.418 92 D N 0.681 121.083 120.400 0.005 0.000 2.264 92 D HA 0.058 4.698 4.640 0.000 0.000 0.250 92 D C 1.119 177.421 176.300 0.004 0.000 1.113 92 D CA -0.096 53.906 54.000 0.004 0.000 0.871 92 D CB 2.070 42.874 40.800 0.007 0.000 1.167 92 D HN 0.746 nan 8.370 nan 0.000 0.447 93 T N 0.096 114.650 114.554 0.000 0.000 2.803 93 T HA -0.214 4.136 4.350 0.000 0.000 0.269 93 T C 1.778 176.481 174.700 0.005 0.000 1.052 93 T CA 1.536 63.637 62.100 0.001 0.000 1.136 93 T CB -0.332 68.536 68.868 -0.001 0.000 0.864 93 T HN 0.339 nan 8.240 nan 0.000 0.467 94 S N 1.542 117.245 115.700 0.005 0.000 2.584 94 S HA -0.010 4.461 4.470 0.000 0.000 0.240 94 S C 1.446 176.053 174.600 0.012 0.000 0.975 94 S CA 0.447 58.652 58.200 0.007 0.000 0.949 94 S CB -0.566 62.638 63.200 0.006 0.000 0.761 94 S HN 0.523 nan 8.310 nan 0.000 0.536 95 N N 0.346 119.054 118.700 0.014 0.000 2.203 95 N HA 0.341 5.081 4.740 0.000 0.000 0.207 95 N C -0.479 175.044 175.510 0.021 0.000 1.130 95 N CA 0.045 53.108 53.050 0.020 0.000 0.861 95 N CB 1.213 39.716 38.487 0.027 0.000 1.005 95 N HN 0.289 nan 8.380 nan 0.000 0.507 96 V N 0.268 120.191 119.914 0.015 0.000 3.046 96 V HA 0.527 4.647 4.120 0.000 0.000 0.316 96 V C -0.823 175.279 176.094 0.013 0.000 1.104 96 V CA -0.906 61.403 62.300 0.015 0.000 1.006 96 V CB 3.200 35.029 31.823 0.009 0.000 1.058 96 V HN -0.001 nan 8.190 nan 0.000 0.440 97 R N 2.437 122.945 120.500 0.014 0.000 2.514 97 R HA 0.566 4.906 4.340 0.000 0.000 0.296 97 R C -1.897 174.410 176.300 0.013 0.000 1.012 97 R CA -0.471 55.637 56.100 0.014 0.000 0.897 97 R CB 1.967 32.277 30.300 0.017 0.000 1.184 97 R HN 0.525 nan 8.270 nan 0.000 0.440 98 V N 4.176 124.096 119.914 0.010 0.000 2.479 98 V HA 0.077 4.197 4.120 0.000 0.000 0.281 98 V C 1.344 177.448 176.094 0.017 0.000 1.031 98 V CA 0.511 62.816 62.300 0.008 0.000 1.038 98 V CB 1.118 32.939 31.823 -0.003 0.000 0.981 98 V HN 0.978 nan 8.190 nan 0.000 0.478 99 T N -0.870 113.695 114.554 0.018 0.000 3.084 99 T HA 0.248 4.598 4.350 0.000 0.000 0.270 99 T C 0.064 174.781 174.700 0.029 0.000 1.008 99 T CA -0.155 61.960 62.100 0.025 0.000 0.900 99 T CB 0.140 69.022 68.868 0.022 0.000 1.084 99 T HN 0.650 nan 8.240 nan 0.000 0.538 100 D N 0.519 120.933 120.400 0.024 0.000 2.633 100 D HA 0.239 4.879 4.640 0.000 0.000 0.198 100 D C -1.201 175.106 176.300 0.012 0.000 1.273 100 D CA -0.366 53.650 54.000 0.026 0.000 0.830 100 D CB 1.591 42.404 40.800 0.022 0.000 1.771 100 D HN 0.207 nan 8.370 nan 0.000 0.547 101 L N 2.083 123.313 121.223 0.012 0.000 2.357 101 L HA 0.391 4.731 4.340 0.000 0.000 0.273 101 L C 0.539 177.402 176.870 -0.011 0.000 1.080 101 L CA -0.694 54.135 54.840 -0.019 0.000 0.803 101 L CB 1.282 43.301 42.059 -0.067 0.000 1.174 101 L HN 0.310 nan 8.230 nan 0.000 0.443 102 D N 3.367 123.753 120.400 -0.023 0.000 2.443 102 D HA 0.214 4.854 4.640 0.000 0.000 0.221 102 D C -0.043 176.242 176.300 -0.024 0.000 1.097 102 D CA -0.252 53.739 54.000 -0.015 0.000 0.865 102 D CB 1.028 41.819 40.800 -0.014 0.000 1.034 102 D HN 0.413 nan 8.370 nan 0.000 0.511 103 L N 3.303 124.518 121.223 -0.013 0.000 2.912 103 L HA 0.225 4.565 4.340 0.000 0.000 0.240 103 L C 1.538 178.404 176.870 -0.006 0.000 1.262 103 L CA -0.204 54.626 54.840 -0.015 0.000 1.058 103 L CB 0.060 42.122 42.059 0.005 0.000 1.383 103 L HN 0.275 nan 8.230 nan 0.000 0.512 104 E N 0.400 120.596 120.200 -0.007 0.000 2.463 104 E HA -0.155 4.195 4.350 0.000 0.000 0.201 104 E C 0.172 176.768 176.600 -0.007 0.000 1.045 104 E CA 0.569 56.967 56.400 -0.004 0.000 0.872 104 E CB 0.078 29.775 29.700 -0.004 0.000 0.797 104 E HN 0.355 nan 8.360 nan 0.000 0.538 105 D N 0.221 120.613 120.400 -0.013 0.000 2.381 105 D HA 0.047 4.687 4.640 0.000 0.000 0.235 105 D C 0.476 176.767 176.300 -0.015 0.000 1.068 105 D CA -0.258 53.733 54.000 -0.016 0.000 0.832 105 D CB 1.029 41.815 40.800 -0.023 0.000 1.101 105 D HN -0.118 nan 8.370 nan 0.000 0.515 106 E N 2.591 122.786 120.200 -0.009 0.000 2.097 106 E HA -0.251 4.099 4.350 0.000 0.000 0.196 106 E C 1.324 177.919 176.600 -0.009 0.000 1.000 106 E CA 1.194 57.591 56.400 -0.004 0.000 0.804 106 E CB 0.145 29.844 29.700 -0.002 0.000 0.740 106 E HN 0.531 nan 8.360 nan 0.000 0.454 107 K N 0.634 121.024 120.400 -0.017 0.000 2.057 107 K HA -0.159 4.161 4.320 0.000 0.000 0.207 107 K C 2.331 178.911 176.600 -0.033 0.000 1.049 107 K CA 0.986 57.259 56.287 -0.023 0.000 0.931 107 K CB -0.201 32.282 32.500 -0.028 0.000 0.714 107 K HN 0.036 nan 8.250 nan 0.000 0.440 108 R N 1.591 122.065 120.500 -0.043 0.000 2.070 108 R HA -0.182 4.158 4.340 0.000 0.000 0.233 108 R C 2.280 178.542 176.300 -0.063 0.000 1.137 108 R CA 1.788 57.850 56.100 -0.063 0.000 0.945 108 R CB -0.113 30.145 30.300 -0.071 0.000 0.845 108 R HN 0.250 nan 8.270 nan 0.000 0.430 109 E N -0.227 119.949 120.200 -0.041 0.000 2.085 109 E HA -0.218 4.132 4.350 0.000 0.000 0.194 109 E C 1.758 178.369 176.600 0.019 0.000 0.994 109 E CA 1.380 57.773 56.400 -0.012 0.000 0.801 109 E CB -0.125 29.587 29.700 0.021 0.000 0.743 109 E HN 0.474 nan 8.360 nan 0.000 0.453 110 A N 1.276 124.102 122.820 0.010 0.000 1.902 110 A HA -0.196 4.124 4.320 0.000 0.000 0.217 110 A C 2.217 179.809 177.584 0.013 0.000 1.181 110 A CA 1.565 53.612 52.037 0.017 0.000 0.623 110 A CB -0.553 18.451 19.000 0.006 0.000 0.818 110 A HN 0.216 nan 8.150 nan 0.000 0.443 111 R N -0.526 119.968 120.500 -0.010 0.000 2.073 111 R HA -0.056 4.284 4.340 0.000 0.000 0.234 111 R C 2.083 178.376 176.300 -0.011 0.000 1.134 111 R CA 1.489 57.578 56.100 -0.018 0.000 0.952 111 R CB -0.400 29.875 30.300 -0.042 0.000 0.850 111 R HN 0.540 nan 8.270 nan 0.000 0.433 112 L N 0.352 121.552 121.223 -0.039 0.000 2.012 112 L HA -0.198 4.142 4.340 0.000 0.000 0.210 112 L C 2.285 179.235 176.870 0.133 0.000 1.073 112 L CA 1.679 56.484 54.840 -0.058 0.000 0.748 112 L CB -0.371 41.499 42.059 -0.315 0.000 0.891 112 L HN 0.292 nan 8.230 nan 0.000 0.431 113 E N -0.261 120.048 120.200 0.183 0.000 2.208 113 E HA -0.084 4.266 4.350 0.000 0.000 0.193 113 E C 1.107 177.768 176.600 0.101 0.000 0.988 113 E CA 0.547 57.068 56.400 0.201 0.000 0.828 113 E CB 0.095 29.889 29.700 0.157 0.000 0.763 113 E HN 0.499 nan 8.360 nan 0.000 0.478 114 S N 0.611 116.351 115.700 0.066 0.000 2.580 114 S HA -0.071 4.399 4.470 0.000 0.000 0.266 114 S C 0.993 175.618 174.600 0.042 0.000 1.354 114 S CA 0.095 58.319 58.200 0.040 0.000 1.008 114 S CB 1.071 64.285 63.200 0.024 0.000 0.898 114 S HN 0.342 nan 8.310 nan 0.000 0.555 115 E N 0.023 120.241 120.200 0.029 0.000 2.175 115 E HA 0.015 4.365 4.350 0.000 0.000 0.195 115 E C 0.795 177.407 176.600 0.020 0.000 0.934 115 E CA 0.066 56.482 56.400 0.027 0.000 0.870 115 E CB -0.431 29.281 29.700 0.020 0.000 0.838 115 E HN 0.623 nan 8.360 nan 0.000 0.474 116 D N 0.999 121.408 120.400 0.015 0.000 2.309 116 D HA -0.057 4.583 4.640 0.000 0.000 0.212 116 D C -0.032 176.274 176.300 0.011 0.000 0.968 116 D CA 1.023 55.030 54.000 0.012 0.000 0.882 116 D CB 0.119 40.924 40.800 0.009 0.000 0.918 116 D HN 0.199 nan 8.370 nan 0.000 0.503 117 D N -0.572 119.835 120.400 0.012 0.000 2.527 117 D HA 0.225 4.865 4.640 0.000 0.000 0.233 117 D C -0.735 175.570 176.300 0.008 0.000 1.063 117 D CA -0.378 53.627 54.000 0.008 0.000 0.880 117 D CB 2.364 43.166 40.800 0.002 0.000 1.457 117 D HN -0.083 nan 8.370 nan 0.000 0.475 118 S N 0.145 115.845 115.700 0.001 0.000 2.607 118 S HA 0.908 5.378 4.470 0.000 0.000 0.303 118 S C -0.356 174.228 174.600 -0.025 0.000 1.086 118 S CA -0.748 57.449 58.200 -0.005 0.000 0.995 118 S CB 2.026 65.227 63.200 0.000 0.000 1.084 118 S HN 0.532 nan 8.310 nan 0.000 0.507 119 A N 0.000 122.793 122.820 -0.045 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.996 52.037 -0.069 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