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 1iu3_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLGSAMRELL LSDEYAEQKR AVNRFMLLLS TLYSLDAQAF AEATESLHGR DATA SEQUENCE TRVYFAADEQ TLLKNGNQTK PKHVPGTPYW VITNTNTGRK CSMIEHIMQS DATA SEQUENCE MQFPAELIEK VCGTI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.222 177.300 -0.130 0.000 1.155 2 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 2 P CB 0.000 31.548 31.700 -0.254 0.000 0.726 3 L N -1.495 119.622 121.223 -0.176 0.000 2.607 3 L HA 0.589 4.928 4.340 -0.002 0.000 0.228 3 L C 1.358 178.232 176.870 0.006 0.000 1.123 3 L CA 0.972 55.762 54.840 -0.085 0.000 0.890 3 L CB -0.474 41.529 42.059 -0.093 0.000 1.103 3 L HN 0.198 nan 8.230 nan 0.000 0.468 4 G N 0.030 108.837 108.800 0.012 0.000 2.916 4 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.205 4 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.205 4 G C 1.330 176.306 174.900 0.126 0.000 1.163 4 G CA 0.704 45.974 45.100 0.284 0.000 0.821 4 G HN 0.418 nan 8.290 nan 0.000 0.515 5 S N -0.143 115.586 115.700 0.050 0.000 2.446 5 S HA 0.192 4.661 4.470 -0.002 0.000 0.225 5 S C 2.681 177.294 174.600 0.021 0.000 1.016 5 S CA 0.982 59.198 58.200 0.026 0.000 0.943 5 S CB -0.099 63.105 63.200 0.005 0.000 0.786 5 S HN 0.516 nan 8.310 nan 0.000 0.508 6 A N 1.652 124.489 122.820 0.028 0.000 1.930 6 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 6 A C 2.157 179.735 177.584 -0.009 0.000 1.175 6 A CA 1.188 53.231 52.037 0.009 0.000 0.627 6 A CB -0.458 18.550 19.000 0.013 0.000 0.815 6 A HN 0.465 nan 8.150 nan 0.000 0.443 7 M N -0.580 119.030 119.600 0.016 0.000 2.086 7 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 7 M C 2.235 178.484 176.300 -0.085 0.000 1.067 7 M CA 1.531 56.793 55.300 -0.063 0.000 1.116 7 M CB -1.147 31.414 32.600 -0.065 0.000 1.348 7 M HN 0.421 nan 8.290 nan 0.000 0.407 8 R N 0.280 120.762 120.500 -0.031 0.000 2.112 8 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 8 R C 2.083 178.360 176.300 -0.039 0.000 1.137 8 R CA 1.973 58.055 56.100 -0.030 0.000 0.944 8 R CB -0.515 29.784 30.300 -0.002 0.000 0.857 8 R HN 0.507 nan 8.270 nan 0.000 0.435 9 E N 0.473 120.656 120.200 -0.028 0.000 2.065 9 E HA -0.268 4.081 4.350 -0.002 0.000 0.201 9 E C 1.984 178.563 176.600 -0.035 0.000 1.016 9 E CA 1.666 58.052 56.400 -0.022 0.000 0.818 9 E CB -0.270 29.419 29.700 -0.018 0.000 0.749 9 E HN 0.175 nan 8.360 nan 0.000 0.453 10 L N 0.675 121.850 121.223 -0.080 0.000 2.131 10 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 10 L C 1.946 178.701 176.870 -0.191 0.000 1.092 10 L CA 1.176 55.940 54.840 -0.127 0.000 0.759 10 L CB -0.059 41.873 42.059 -0.210 0.000 0.903 10 L HN 0.135 nan 8.230 nan 0.000 0.435 11 L N -0.828 120.271 121.223 -0.207 0.000 2.093 11 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 11 L C 2.390 179.323 176.870 0.105 0.000 1.085 11 L CA 1.628 56.386 54.840 -0.137 0.000 0.755 11 L CB -1.172 40.834 42.059 -0.087 0.000 0.904 11 L HN 0.369 nan 8.230 nan 0.000 0.435 12 L N -0.537 120.714 121.223 0.046 0.000 2.209 12 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 12 L C 1.437 178.351 176.870 0.073 0.000 1.094 12 L CA -0.071 54.805 54.840 0.060 0.000 0.790 12 L CB -0.273 41.803 42.059 0.029 0.000 0.932 12 L HN 0.271 nan 8.230 nan 0.000 0.447 13 S N 0.105 115.847 115.700 0.071 0.000 2.561 13 S HA -0.106 4.363 4.470 -0.002 0.000 0.294 13 S C 0.578 175.230 174.600 0.087 0.000 1.294 13 S CA -0.126 58.117 58.200 0.071 0.000 1.055 13 S CB 0.464 63.702 63.200 0.064 0.000 0.819 13 S HN 0.228 nan 8.310 nan 0.000 0.503 14 D N 1.091 121.522 120.400 0.052 0.000 2.219 14 D HA -0.095 4.544 4.640 -0.002 0.000 0.205 14 D C 1.590 177.911 176.300 0.034 0.000 0.970 14 D CA 1.344 55.365 54.000 0.035 0.000 0.851 14 D CB -0.260 40.552 40.800 0.020 0.000 0.943 14 D HN 0.860 nan 8.370 nan 0.000 0.488 15 E N -0.716 119.514 120.200 0.050 0.000 2.072 15 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 15 E C 1.689 178.331 176.600 0.071 0.000 0.985 15 E CA 0.562 56.991 56.400 0.049 0.000 0.801 15 E CB -0.118 29.615 29.700 0.054 0.000 0.750 15 E HN 0.303 nan 8.360 nan 0.000 0.452 16 Y N 0.657 120.950 120.300 -0.011 0.000 2.242 16 Y HA -0.084 4.465 4.550 -0.001 0.000 0.291 16 Y C 2.012 177.908 175.900 -0.006 0.000 1.137 16 Y CA 1.377 59.470 58.100 -0.011 0.000 1.181 16 Y CB -0.530 37.922 38.460 -0.013 0.000 0.989 16 Y HN 0.135 nan 8.280 nan 0.000 0.527 17 A N -0.274 122.523 122.820 -0.038 0.000 1.930 17 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 17 A C 2.067 179.588 177.584 -0.105 0.000 1.175 17 A CA 1.569 53.552 52.037 -0.090 0.000 0.627 17 A CB -0.699 18.296 19.000 -0.009 0.000 0.815 17 A HN 0.519 nan 8.150 nan 0.000 0.443 18 E N 0.346 120.506 120.200 -0.067 0.000 2.035 18 E HA -0.171 4.178 4.350 -0.002 0.000 0.204 18 E C 0.336 176.883 176.600 -0.088 0.000 1.025 18 E CA 1.080 57.445 56.400 -0.058 0.000 0.835 18 E CB -0.207 29.472 29.700 -0.034 0.000 0.764 18 E HN 0.511 nan 8.360 nan 0.000 0.457 19 Q N 0.577 120.307 119.800 -0.118 0.000 2.757 19 Q HA -0.170 4.169 4.340 -0.002 0.000 0.366 19 Q C 0.371 176.291 176.000 -0.133 0.000 1.083 19 Q CA 0.885 56.609 55.803 -0.130 0.000 1.146 19 Q CB 0.497 29.121 28.738 -0.190 0.000 1.060 19 Q HN 0.041 nan 8.270 nan 0.000 0.416 20 K N 1.550 121.899 120.400 -0.086 0.000 2.370 20 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 20 K C -0.073 176.489 176.600 -0.063 0.000 1.070 20 K CA 0.407 56.651 56.287 -0.072 0.000 0.998 20 K CB 0.665 33.136 32.500 -0.049 0.000 0.911 20 K HN 0.266 nan 8.250 nan 0.000 0.533 21 R N -0.272 120.196 120.500 -0.054 0.000 2.536 21 R HA 0.394 4.734 4.340 -0.002 0.000 0.279 21 R C 0.796 177.078 176.300 -0.029 0.000 1.001 21 R CA 0.027 56.105 56.100 -0.037 0.000 1.027 21 R CB 0.859 31.145 30.300 -0.023 0.000 1.096 21 R HN 0.052 nan 8.270 nan 0.000 0.502 22 A N 2.213 125.021 122.820 -0.020 0.000 1.841 22 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 22 A C 1.995 179.607 177.584 0.046 0.000 1.199 22 A CA 1.962 54.001 52.037 0.003 0.000 0.621 22 A CB -0.822 18.164 19.000 -0.023 0.000 0.835 22 A HN 0.450 nan 8.150 nan 0.000 0.445 23 V N 1.290 121.207 119.914 0.005 0.000 2.257 23 V HA -0.431 3.688 4.120 -0.002 0.000 0.257 23 V C 2.395 178.576 176.094 0.145 0.000 1.077 23 V CA 2.526 64.849 62.300 0.039 0.000 1.063 23 V CB -1.109 30.721 31.823 0.013 0.000 0.664 23 V HN 0.625 nan 8.190 nan 0.000 0.450 24 N N -0.723 118.023 118.700 0.077 0.000 2.120 24 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 24 N C 2.066 177.629 175.510 0.087 0.000 1.024 24 N CA 1.577 54.666 53.050 0.064 0.000 0.852 24 N CB -0.190 38.301 38.487 0.008 0.000 1.003 24 N HN 0.518 nan 8.380 nan 0.000 0.424 25 R N -0.005 120.543 120.500 0.079 0.000 2.066 25 R HA -0.088 4.252 4.340 -0.002 0.000 0.232 25 R C 2.129 178.601 176.300 0.287 0.000 1.131 25 R CA 0.893 57.088 56.100 0.158 0.000 0.955 25 R CB -0.510 29.823 30.300 0.056 0.000 0.851 25 R HN 0.169 nan 8.270 nan 0.000 0.432 26 F N 1.766 121.770 119.950 0.091 0.000 2.043 26 F HA -0.332 4.194 4.527 -0.001 0.000 0.297 26 F C 2.182 178.017 175.800 0.058 0.000 1.118 26 F CA 1.803 59.843 58.000 0.067 0.000 1.202 26 F CB -0.154 38.862 39.000 0.027 0.000 0.965 26 F HN -0.083 nan 8.300 nan 0.000 0.482 27 M N -0.334 119.324 119.600 0.096 0.000 2.279 27 M HA -0.187 4.292 4.480 -0.002 0.000 0.264 27 M C 2.373 178.632 176.300 -0.068 0.000 1.062 27 M CA 1.337 56.608 55.300 -0.049 0.000 1.099 27 M CB -1.409 31.211 32.600 0.033 0.000 1.394 27 M HN 0.366 nan 8.290 nan 0.000 0.426 28 L N -0.158 121.077 121.223 0.020 0.000 2.179 28 L HA -0.123 4.217 4.340 -0.002 0.000 0.208 28 L C 2.301 179.132 176.870 -0.066 0.000 1.096 28 L CA 0.423 55.276 54.840 0.021 0.000 0.779 28 L CB -0.083 42.071 42.059 0.158 0.000 0.922 28 L HN 0.218 nan 8.230 nan 0.000 0.443 29 L N -0.921 120.248 121.223 -0.089 0.000 1.973 29 L HA -0.268 4.071 4.340 -0.002 0.000 0.208 29 L C 2.411 179.140 176.870 -0.235 0.000 1.073 29 L CA 1.360 56.088 54.840 -0.187 0.000 0.746 29 L CB -0.553 41.404 42.059 -0.169 0.000 0.891 29 L HN 0.180 nan 8.230 nan 0.000 0.433 30 L N -0.893 120.161 121.223 -0.282 0.000 1.991 30 L HA -0.357 3.982 4.340 -0.002 0.000 0.221 30 L C 2.841 179.480 176.870 -0.385 0.000 1.079 30 L CA 1.753 56.415 54.840 -0.298 0.000 0.778 30 L CB -0.668 41.256 42.059 -0.226 0.000 0.893 30 L HN 0.254 nan 8.230 nan 0.000 0.437 31 S N -1.346 114.195 115.700 -0.266 0.000 2.365 31 S HA -0.233 4.237 4.470 -0.002 0.000 0.225 31 S C 1.976 176.463 174.600 -0.188 0.000 1.039 31 S CA 2.092 60.156 58.200 -0.226 0.000 1.033 31 S CB -0.220 62.896 63.200 -0.140 0.000 0.887 31 S HN 0.466 nan 8.310 nan 0.000 0.447 32 T N 2.919 117.370 114.554 -0.170 0.000 2.746 32 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 32 T C 1.725 176.324 174.700 -0.169 0.000 1.039 32 T CA 0.983 62.999 62.100 -0.140 0.000 1.142 32 T CB -0.277 68.510 68.868 -0.135 0.000 0.866 32 T HN 0.145 nan 8.240 nan 0.000 0.444 33 L N 0.440 121.517 121.223 -0.244 0.000 1.956 33 L HA -0.126 4.213 4.340 -0.002 0.000 0.216 33 L C 2.220 178.902 176.870 -0.312 0.000 1.073 33 L CA 2.086 56.786 54.840 -0.233 0.000 0.762 33 L CB -1.615 40.291 42.059 -0.254 0.000 0.889 33 L HN 0.399 nan 8.230 nan 0.000 0.433 34 Y N 0.068 119.853 120.300 -0.859 0.000 2.298 34 Y HA -0.265 4.284 4.550 -0.001 0.000 0.287 34 Y C 2.695 178.397 175.900 -0.330 0.000 1.164 34 Y CA 1.759 59.376 58.100 -0.805 0.000 1.229 34 Y CB -0.060 37.776 38.460 -1.040 0.000 0.977 34 Y HN 0.103 nan 8.280 nan 0.000 0.538 35 S N -0.255 115.363 115.700 -0.137 0.000 2.562 35 S HA 0.058 4.527 4.470 -0.002 0.000 0.221 35 S C 1.649 176.157 174.600 -0.154 0.000 0.975 35 S CA 0.405 58.529 58.200 -0.127 0.000 0.918 35 S CB -0.174 63.011 63.200 -0.025 0.000 0.772 35 S HN 0.440 nan 8.310 nan 0.000 0.531 36 L N 0.145 121.287 121.223 -0.136 0.000 2.004 36 L HA 0.157 4.496 4.340 -0.002 0.000 0.205 36 L C 0.581 177.382 176.870 -0.115 0.000 1.089 36 L CA 0.742 55.535 54.840 -0.079 0.000 0.756 36 L CB -0.249 41.818 42.059 0.013 0.000 0.900 36 L HN 0.126 nan 8.230 nan 0.000 0.440 37 D N -0.461 119.875 120.400 -0.107 0.000 2.460 37 D HA 0.350 4.989 4.640 -0.002 0.000 0.232 37 D C 0.528 176.722 176.300 -0.175 0.000 1.079 37 D CA -0.011 53.927 54.000 -0.103 0.000 0.864 37 D CB 1.964 42.752 40.800 -0.020 0.000 1.048 37 D HN 0.166 nan 8.370 nan 0.000 0.523 38 A N 3.672 126.307 122.820 -0.308 0.000 1.930 38 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 38 A C 1.934 179.491 177.584 -0.046 0.000 1.175 38 A CA 1.056 52.831 52.037 -0.437 0.000 0.627 38 A CB -0.148 18.523 19.000 -0.547 0.000 0.815 38 A HN 0.480 nan 8.150 nan 0.000 0.443 39 Q N -0.220 119.563 119.800 -0.028 0.000 2.002 39 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 39 Q C 2.410 178.438 176.000 0.047 0.000 0.988 39 Q CA 2.046 57.868 55.803 0.032 0.000 0.843 39 Q CB -0.813 27.930 28.738 0.008 0.000 0.908 39 Q HN 0.589 nan 8.270 nan 0.000 0.420 40 A N -0.137 122.703 122.820 0.033 0.000 2.024 40 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 40 A C 1.934 179.551 177.584 0.055 0.000 1.164 40 A CA 1.288 53.347 52.037 0.036 0.000 0.643 40 A CB -0.750 18.270 19.000 0.034 0.000 0.806 40 A HN 0.408 nan 8.150 nan 0.000 0.451 41 F N 0.870 120.794 119.950 -0.045 0.000 2.084 41 F HA 0.037 4.563 4.527 -0.002 0.000 0.296 41 F C 2.560 178.334 175.800 -0.042 0.000 1.111 41 F CA 0.886 58.843 58.000 -0.072 0.000 1.224 41 F CB -0.851 38.087 39.000 -0.105 0.000 0.991 41 F HN 0.251 nan 8.300 nan 0.000 0.471 42 A N 0.439 123.246 122.820 -0.022 0.000 1.884 42 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 42 A C 2.155 179.713 177.584 -0.043 0.000 1.197 42 A CA 2.284 54.357 52.037 0.060 0.000 0.637 42 A CB -1.153 17.989 19.000 0.238 0.000 0.827 42 A HN 0.598 nan 8.150 nan 0.000 0.450 43 E N -0.481 119.703 120.200 -0.027 0.000 2.077 43 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 43 E C 2.349 178.907 176.600 -0.070 0.000 0.989 43 E CA 0.895 57.278 56.400 -0.028 0.000 0.800 43 E CB -0.353 29.339 29.700 -0.014 0.000 0.746 43 E HN 0.640 nan 8.360 nan 0.000 0.452 44 A N 1.013 123.756 122.820 -0.128 0.000 1.917 44 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 44 A C 2.396 179.895 177.584 -0.143 0.000 1.182 44 A CA 2.062 54.018 52.037 -0.135 0.000 0.633 44 A CB -0.948 17.948 19.000 -0.173 0.000 0.819 44 A HN 0.184 nan 8.150 nan 0.000 0.448 45 T N -0.281 114.054 114.554 -0.365 0.000 2.643 45 T HA -0.138 4.211 4.350 -0.002 0.000 0.264 45 T C 1.738 176.356 174.700 -0.137 0.000 1.045 45 T CA 1.706 63.549 62.100 -0.427 0.000 1.155 45 T CB -0.341 68.206 68.868 -0.536 0.000 0.863 45 T HN 0.698 nan 8.240 nan 0.000 0.420 46 E N 1.346 121.521 120.200 -0.041 0.000 2.136 46 E HA -0.193 4.156 4.350 -0.002 0.000 0.208 46 E C 2.299 178.906 176.600 0.011 0.000 1.035 46 E CA 1.779 58.200 56.400 0.035 0.000 0.838 46 E CB -0.322 29.404 29.700 0.043 0.000 0.748 46 E HN 0.582 nan 8.360 nan 0.000 0.459 47 S N 0.259 115.947 115.700 -0.021 0.000 2.555 47 S HA -0.040 4.429 4.470 -0.002 0.000 0.230 47 S C 0.654 174.977 174.600 -0.461 0.000 0.978 47 S CA -0.002 58.138 58.200 -0.101 0.000 0.934 47 S CB 0.023 63.294 63.200 0.119 0.000 0.766 47 S HN 0.050 nan 8.310 nan 0.000 0.533 48 L N 4.179 125.137 121.223 -0.442 0.000 2.257 48 L HA 0.495 4.834 4.340 -0.002 0.000 0.290 48 L C -0.209 176.449 176.870 -0.354 0.000 1.044 48 L CA -0.222 54.300 54.840 -0.531 0.000 0.810 48 L CB 0.070 41.927 42.059 -0.336 0.000 1.193 48 L HN 0.507 nan 8.230 nan 0.000 0.425 49 H N 1.570 120.484 119.070 -0.260 0.000 2.921 49 H HA 0.443 4.998 4.556 -0.001 0.000 0.287 49 H C -0.638 174.225 175.328 -0.775 0.000 1.434 49 H CA -0.754 54.858 56.048 -0.727 0.000 1.178 49 H CB 0.391 29.940 29.762 -0.356 0.000 1.836 49 H HN 0.644 nan 8.280 nan 0.000 0.495 50 G N -0.109 108.230 108.800 -0.768 0.000 2.574 50 G HA2 0.182 4.141 3.960 -0.002 0.000 0.248 50 G HA3 0.182 4.141 3.960 -0.002 0.000 0.248 50 G C 0.697 175.544 174.900 -0.088 0.000 1.422 50 G CA -0.479 44.451 45.100 -0.282 0.000 1.051 50 G HN 0.626 nan 8.290 nan 0.000 0.560 51 R N -1.216 119.261 120.500 -0.038 0.000 2.062 51 R HA -0.052 4.287 4.340 -0.002 0.000 0.229 51 R C 2.378 178.639 176.300 -0.064 0.000 1.128 51 R CA 2.176 58.258 56.100 -0.029 0.000 0.960 51 R CB -0.390 29.907 30.300 -0.005 0.000 0.855 51 R HN 0.612 nan 8.270 nan 0.000 0.432 52 T N -3.280 111.239 114.554 -0.058 0.000 2.954 52 T HA 0.295 4.644 4.350 -0.002 0.000 0.252 52 T C 0.862 175.527 174.700 -0.058 0.000 0.983 52 T CA -0.456 61.610 62.100 -0.058 0.000 0.941 52 T CB 0.474 69.327 68.868 -0.025 0.000 1.141 52 T HN -0.008 nan 8.240 nan 0.000 0.500 53 R N 0.860 121.330 120.500 -0.050 0.000 2.536 53 R HA 0.700 5.039 4.340 -0.002 0.000 0.279 53 R C -1.026 175.232 176.300 -0.070 0.000 1.001 53 R CA -0.570 55.530 56.100 -0.001 0.000 1.027 53 R CB 1.810 32.193 30.300 0.139 0.000 1.096 53 R HN 0.103 nan 8.270 nan 0.000 0.502 54 V N 3.402 123.330 119.914 0.022 0.000 2.539 54 V HA 0.138 4.257 4.120 -0.002 0.000 0.292 54 V C -0.024 176.222 176.094 0.254 0.000 1.045 54 V CA -0.251 62.075 62.300 0.043 0.000 0.945 54 V CB 1.345 33.199 31.823 0.050 0.000 0.993 54 V HN 0.730 nan 8.190 nan 0.000 0.464 55 Y N 2.109 122.495 120.300 0.143 0.000 2.314 55 Y HA 0.389 4.938 4.550 -0.002 0.000 0.294 55 Y C 0.697 176.548 175.900 -0.081 0.000 1.139 55 Y CA -0.163 57.967 58.100 0.051 0.000 1.162 55 Y CB -0.200 38.361 38.460 0.169 0.000 1.121 55 Y HN 0.431 nan 8.280 nan 0.000 0.529 56 F N -0.968 119.175 119.950 0.322 0.000 2.509 56 F HA 0.712 5.239 4.527 -0.001 0.000 0.334 56 F C 0.174 176.089 175.800 0.192 0.000 1.060 56 F CA -1.084 57.087 58.000 0.286 0.000 0.997 56 F CB 1.359 40.552 39.000 0.321 0.000 1.271 56 F HN -0.121 nan 8.300 nan 0.000 0.488 57 A N -0.212 122.807 122.820 0.330 0.000 2.489 57 A HA 0.615 4.934 4.320 -0.002 0.000 0.293 57 A C -0.700 176.921 177.584 0.060 0.000 1.004 57 A CA -0.187 51.924 52.037 0.124 0.000 0.626 57 A CB 0.007 19.057 19.000 0.083 0.000 1.345 57 A HN 1.110 nan 8.150 nan 0.000 0.447 58 A N 0.141 122.936 122.820 -0.042 0.000 2.251 58 A HA 0.495 4.814 4.320 -0.002 0.000 0.209 58 A C 0.314 177.915 177.584 0.029 0.000 1.187 58 A CA 1.361 53.383 52.037 -0.024 0.000 0.823 58 A CB -0.458 18.494 19.000 -0.080 0.000 0.846 58 A HN 1.126 nan 8.150 nan 0.000 0.486 59 D N -2.383 117.910 120.400 -0.179 0.000 2.623 59 D HA 0.062 4.701 4.640 -0.002 0.000 0.241 59 D C 0.277 175.992 176.300 -0.975 0.000 1.241 59 D CA -0.248 53.418 54.000 -0.557 0.000 0.788 59 D CB 0.467 41.089 40.800 -0.297 0.000 1.413 59 D HN 0.024 nan 8.370 nan 0.000 0.429 60 E N 0.386 119.530 120.200 -1.760 0.000 2.065 60 E HA -0.343 4.006 4.350 -0.002 0.000 0.201 60 E C 1.442 177.676 176.600 -0.611 0.000 1.016 60 E CA 2.110 57.605 56.400 -1.508 0.000 0.818 60 E CB 0.130 28.940 29.700 -1.483 0.000 0.749 60 E HN 0.364 nan 8.360 nan 0.000 0.453 61 Q N -0.040 119.491 119.800 -0.448 0.000 2.045 61 Q HA -0.157 4.182 4.340 -0.002 0.000 0.206 61 Q C 2.269 178.162 176.000 -0.179 0.000 0.991 61 Q CA 2.501 58.156 55.803 -0.247 0.000 0.851 61 Q CB -0.766 27.861 28.738 -0.185 0.000 0.911 61 Q HN 0.342 nan 8.270 nan 0.000 0.418 62 T N 0.596 115.045 114.554 -0.175 0.000 2.760 62 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 62 T C 1.587 176.243 174.700 -0.074 0.000 1.047 62 T CA 1.212 63.250 62.100 -0.103 0.000 1.139 62 T CB -0.223 68.599 68.868 -0.076 0.000 0.855 62 T HN 0.189 nan 8.240 nan 0.000 0.471 63 L N -0.455 120.714 121.223 -0.090 0.000 2.270 63 L HA 0.145 4.484 4.340 -0.002 0.000 0.210 63 L C 2.247 179.097 176.870 -0.034 0.000 1.104 63 L CA 0.456 55.278 54.840 -0.031 0.000 0.804 63 L CB -0.305 41.757 42.059 0.006 0.000 0.937 63 L HN 0.220 nan 8.230 nan 0.000 0.450 64 L N -0.672 120.508 121.223 -0.071 0.000 2.109 64 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 64 L C 2.529 179.375 176.870 -0.041 0.000 1.086 64 L CA 0.988 55.796 54.840 -0.054 0.000 0.760 64 L CB -0.337 41.676 42.059 -0.076 0.000 0.910 64 L HN 0.117 nan 8.230 nan 0.000 0.437 65 K N 0.731 121.102 120.400 -0.049 0.000 1.975 65 K HA -0.073 4.246 4.320 -0.002 0.000 0.224 65 K C 0.464 177.047 176.600 -0.028 0.000 1.038 65 K CA 0.886 57.149 56.287 -0.039 0.000 1.009 65 K CB -1.252 31.221 32.500 -0.045 0.000 0.750 65 K HN 0.277 nan 8.250 nan 0.000 0.445 66 N N 0.894 119.578 118.700 -0.027 0.000 2.411 66 N HA 0.264 5.004 4.740 -0.002 0.000 0.261 66 N C 0.197 175.702 175.510 -0.008 0.000 1.248 66 N CA 0.927 53.962 53.050 -0.024 0.000 0.885 66 N CB 0.052 38.519 38.487 -0.034 0.000 1.062 66 N HN 0.475 nan 8.380 nan 0.000 0.471 67 G N 1.328 110.125 108.800 -0.006 0.000 3.276 67 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.679 67 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.679 67 G C 0.555 175.460 174.900 0.008 0.000 0.911 67 G CA -0.005 45.101 45.100 0.010 0.000 0.797 67 G HN 0.903 nan 8.290 nan 0.000 0.503 68 N N 1.037 119.740 118.700 0.005 0.000 2.333 68 N HA -0.011 4.728 4.740 -0.002 0.000 0.183 68 N C 1.103 176.614 175.510 0.000 0.000 1.030 68 N CA 0.415 53.465 53.050 -0.001 0.000 0.867 68 N CB 0.219 38.703 38.487 -0.005 0.000 1.027 68 N HN 0.598 nan 8.380 nan 0.000 0.435 69 Q N 2.052 121.853 119.800 0.002 0.000 2.314 69 Q HA 0.226 4.565 4.340 -0.002 0.000 0.257 69 Q C -1.108 174.891 176.000 -0.000 0.000 0.975 69 Q CA -0.075 55.727 55.803 -0.001 0.000 0.933 69 Q CB 0.708 29.444 28.738 -0.002 0.000 1.195 69 Q HN 0.452 nan 8.270 nan 0.000 0.426 70 T N 0.920 115.474 114.554 -0.001 0.000 2.868 70 T HA 0.533 4.882 4.350 -0.002 0.000 0.306 70 T C -0.751 173.944 174.700 -0.008 0.000 1.224 70 T CA -1.168 60.930 62.100 -0.004 0.000 1.012 70 T CB 1.199 70.076 68.868 0.014 0.000 1.221 70 T HN 0.287 nan 8.240 nan 0.000 0.499 71 K N 2.218 122.604 120.400 -0.022 0.000 2.432 71 K HA 0.355 4.674 4.320 -0.002 0.000 0.226 71 K C -2.817 173.779 176.600 -0.007 0.000 1.057 71 K CA -2.318 53.961 56.287 -0.013 0.000 1.034 71 K CB 0.899 33.385 32.500 -0.024 0.000 1.561 71 K HN 0.416 nan 8.250 nan 0.000 0.492 72 P HA -0.069 nan 4.420 nan 0.000 0.247 72 P C -0.288 177.061 177.300 0.083 0.000 1.147 72 P CA 0.371 63.559 63.100 0.146 0.000 0.964 72 P CB 0.165 31.957 31.700 0.153 0.000 0.944 73 K N 2.515 122.864 120.400 -0.085 0.000 2.144 73 K HA 0.180 4.499 4.320 -0.002 0.000 0.270 73 K C 1.170 177.341 176.600 -0.715 0.000 1.005 73 K CA -0.223 55.776 56.287 -0.479 0.000 0.932 73 K CB 0.278 32.650 32.500 -0.214 0.000 1.021 73 K HN 0.412 nan 8.250 nan 0.000 0.462 74 H N 0.174 118.876 119.070 -0.614 0.000 2.685 74 H HA -0.107 4.448 4.556 -0.002 0.000 0.296 74 H C 0.046 174.475 175.328 -1.498 0.000 1.042 74 H CA 1.610 56.848 56.048 -1.350 0.000 1.090 74 H CB -0.394 29.042 29.762 -0.544 0.000 1.458 74 H HN 0.202 nan 8.280 nan 0.000 0.700 75 V N -1.856 117.696 119.914 -0.604 0.000 2.817 75 V HA 0.181 4.300 4.120 -0.002 0.000 0.303 75 V C -2.084 173.858 176.094 -0.254 0.000 1.151 75 V CA -1.543 60.459 62.300 -0.497 0.000 0.929 75 V CB 2.216 33.866 31.823 -0.289 0.000 1.030 75 V HN 0.092 nan 8.190 nan 0.000 0.427 76 P HA 0.026 nan 4.420 nan 0.000 0.208 76 P C 1.098 178.323 177.300 -0.125 0.000 1.189 76 P CA 2.623 65.636 63.100 -0.144 0.000 0.931 76 P CB 0.198 31.809 31.700 -0.148 0.000 0.783 77 G N -3.807 104.909 108.800 -0.141 0.000 4.406 77 G HA2 0.127 4.086 3.960 -0.002 0.000 0.212 77 G HA3 0.127 4.086 3.960 -0.002 0.000 0.212 77 G C 0.227 175.056 174.900 -0.120 0.000 0.941 77 G CA 0.568 45.608 45.100 -0.099 0.000 0.821 77 G HN 0.527 nan 8.290 nan 0.000 0.429 78 T N -2.204 112.213 114.554 -0.228 0.000 2.602 78 T HA 0.741 5.090 4.350 -0.002 0.000 0.235 78 T C -2.344 172.223 174.700 -0.221 0.000 0.882 78 T CA -0.588 61.239 62.100 -0.456 0.000 1.123 78 T CB 2.028 70.357 68.868 -0.899 0.000 1.662 78 T HN -0.108 nan 8.240 nan 0.000 0.536 79 P HA 0.393 nan 4.420 nan 0.000 0.306 79 P C -1.268 176.234 177.300 0.337 0.000 1.678 79 P CA -0.245 62.944 63.100 0.147 0.000 1.350 79 P CB 0.042 31.853 31.700 0.185 0.000 1.627 80 Y N -0.578 119.724 120.300 0.002 0.000 2.699 80 Y HA 0.612 5.161 4.550 -0.002 0.000 0.326 80 Y C 0.005 176.003 175.900 0.162 0.000 1.141 80 Y CA -0.910 57.316 58.100 0.210 0.000 1.246 80 Y CB 0.644 39.318 38.460 0.357 0.000 1.426 80 Y HN -0.141 nan 8.280 nan 0.000 0.559 81 W N -0.303 121.142 121.300 0.242 0.000 3.138 81 W HA 0.696 5.355 4.660 -0.002 0.000 0.331 81 W C -1.543 174.983 176.519 0.010 0.000 1.166 81 W CA -0.729 56.666 57.345 0.083 0.000 1.212 81 W CB 1.634 31.104 29.460 0.017 0.000 1.399 81 W HN 0.216 nan 8.180 nan 0.000 0.514 82 V N 2.932 122.893 119.914 0.078 0.000 3.074 82 V HA 0.539 4.658 4.120 -0.002 0.000 0.314 82 V C -0.348 175.699 176.094 -0.078 0.000 1.117 82 V CA -1.321 60.870 62.300 -0.182 0.000 1.014 82 V CB 1.590 33.280 31.823 -0.222 0.000 1.057 82 V HN 0.219 nan 8.190 nan 0.000 0.438 83 I N 1.463 121.930 120.570 -0.173 0.000 2.638 83 I HA 0.375 4.545 4.170 -0.002 0.000 0.286 83 I C 1.178 177.193 176.117 -0.170 0.000 1.088 83 I CA 0.479 61.705 61.300 -0.124 0.000 1.397 83 I CB 1.088 39.005 38.000 -0.138 0.000 1.414 83 I HN 0.862 nan 8.210 nan 0.000 0.566 84 T N 3.093 117.564 114.554 -0.138 0.000 2.958 84 T HA 0.074 4.423 4.350 -0.002 0.000 0.256 84 T C 0.886 175.480 174.700 -0.176 0.000 0.983 84 T CA -0.051 61.944 62.100 -0.174 0.000 0.924 84 T CB -0.193 68.616 68.868 -0.099 0.000 1.136 84 T HN 0.551 nan 8.240 nan 0.000 0.506 85 N N 3.292 121.917 118.700 -0.126 0.000 2.819 85 N HA 0.123 4.862 4.740 -0.002 0.000 0.284 85 N C -0.778 174.658 175.510 -0.123 0.000 1.196 85 N CA 0.043 53.035 53.050 -0.097 0.000 1.114 85 N CB 0.091 38.546 38.487 -0.053 0.000 1.437 85 N HN 0.316 nan 8.380 nan 0.000 0.518 86 T N -0.671 113.785 114.554 -0.164 0.000 3.012 86 T HA 0.252 4.601 4.350 -0.002 0.000 0.330 86 T C -0.429 174.173 174.700 -0.163 0.000 1.321 86 T CA -1.221 60.773 62.100 -0.177 0.000 1.067 86 T CB 0.918 69.615 68.868 -0.285 0.000 1.235 86 T HN 0.362 nan 8.240 nan 0.000 0.479 87 N N 0.905 119.536 118.700 -0.115 0.000 2.294 87 N HA 0.263 5.002 4.740 -0.002 0.000 0.248 87 N C 1.150 176.593 175.510 -0.112 0.000 1.300 87 N CA -0.278 52.718 53.050 -0.091 0.000 0.925 87 N CB -0.521 37.933 38.487 -0.054 0.000 1.188 87 N HN 0.608 nan 8.380 nan 0.000 0.512 88 T N -1.687 112.820 114.554 -0.079 0.000 2.951 88 T HA 0.012 4.361 4.350 -0.002 0.000 0.268 88 T C 1.755 176.429 174.700 -0.043 0.000 1.073 88 T CA 1.144 63.201 62.100 -0.071 0.000 1.134 88 T CB -0.870 67.976 68.868 -0.036 0.000 0.884 88 T HN 0.685 nan 8.240 nan 0.000 0.479 89 G N 2.022 110.804 108.800 -0.030 0.000 2.587 89 G HA2 -0.314 3.646 3.960 -0.002 0.000 0.217 89 G HA3 -0.314 3.646 3.960 -0.002 0.000 0.217 89 G C 1.492 176.388 174.900 -0.007 0.000 1.240 89 G CA 1.090 46.186 45.100 -0.006 0.000 0.794 89 G HN 0.453 nan 8.290 nan 0.000 0.580 90 R N 0.484 120.965 120.500 -0.033 0.000 2.139 90 R HA -0.109 4.230 4.340 -0.002 0.000 0.243 90 R C 2.420 178.682 176.300 -0.063 0.000 1.145 90 R CA 1.971 58.047 56.100 -0.040 0.000 0.976 90 R CB -0.266 29.985 30.300 -0.082 0.000 0.866 90 R HN 0.364 nan 8.270 nan 0.000 0.449 91 K N -0.065 120.257 120.400 -0.131 0.000 2.026 91 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 91 K C 2.170 178.837 176.600 0.110 0.000 1.048 91 K CA 1.750 57.918 56.287 -0.197 0.000 0.929 91 K CB -0.652 31.649 32.500 -0.330 0.000 0.713 91 K HN 0.361 nan 8.250 nan 0.000 0.439 92 C N 0.642 119.988 119.300 0.076 0.000 2.413 92 C HA -0.162 4.297 4.460 -0.002 0.000 0.278 92 C C 2.675 177.745 174.990 0.133 0.000 1.224 92 C CA 2.006 61.093 59.018 0.114 0.000 1.732 92 C CB -1.310 26.473 27.740 0.071 0.000 2.050 92 C HN 0.677 nan 8.230 nan 0.000 0.463 93 S N 1.454 117.219 115.700 0.109 0.000 2.419 93 S HA -0.177 4.293 4.470 -0.002 0.000 0.235 93 S C 1.714 176.422 174.600 0.180 0.000 1.019 93 S CA 1.974 60.252 58.200 0.131 0.000 0.982 93 S CB -0.690 62.577 63.200 0.111 0.000 0.789 93 S HN 0.739 nan 8.310 nan 0.000 0.490 94 M N 0.553 120.274 119.600 0.201 0.000 2.374 94 M HA 0.014 4.493 4.480 -0.002 0.000 0.264 94 M C 1.606 178.075 176.300 0.281 0.000 1.067 94 M CA 1.003 56.468 55.300 0.276 0.000 1.103 94 M CB -0.691 32.143 32.600 0.389 0.000 1.402 94 M HN 0.273 nan 8.290 nan 0.000 0.444 95 I N 0.263 120.978 120.570 0.242 0.000 2.339 95 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 95 I C 2.274 178.456 176.117 0.107 0.000 1.096 95 I CA 1.201 62.590 61.300 0.147 0.000 1.408 95 I CB -1.173 36.891 38.000 0.105 0.000 1.092 95 I HN 0.363 nan 8.210 nan 0.000 0.423 96 E N 0.499 120.769 120.200 0.118 0.000 2.065 96 E HA -0.343 4.006 4.350 -0.002 0.000 0.201 96 E C 2.251 178.920 176.600 0.115 0.000 1.016 96 E CA 2.078 58.535 56.400 0.095 0.000 0.818 96 E CB -0.173 29.589 29.700 0.102 0.000 0.749 96 E HN 0.551 nan 8.360 nan 0.000 0.453 97 H N -0.008 119.094 119.070 0.053 0.000 2.256 97 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 97 H C 2.039 177.375 175.328 0.013 0.000 1.071 97 H CA 2.322 58.392 56.048 0.037 0.000 1.280 97 H CB -0.147 29.645 29.762 0.050 0.000 1.370 97 H HN 0.169 nan 8.280 nan 0.000 0.490 98 I N -0.073 120.632 120.570 0.226 0.000 2.657 98 I HA -0.246 3.924 4.170 -0.002 0.000 0.261 98 I C 2.174 178.326 176.117 0.058 0.000 1.212 98 I CA 1.122 62.482 61.300 0.099 0.000 1.453 98 I CB -0.262 37.782 38.000 0.073 0.000 1.092 98 I HN 0.456 nan 8.210 nan 0.000 0.452 99 M N -0.222 119.398 119.600 0.034 0.000 2.447 99 M HA -0.080 4.399 4.480 -0.002 0.000 0.266 99 M C 2.273 178.658 176.300 0.143 0.000 1.120 99 M CA 1.216 56.539 55.300 0.039 0.000 1.166 99 M CB 0.097 32.621 32.600 -0.127 0.000 1.349 99 M HN 0.069 nan 8.290 nan 0.000 0.463 100 Q N -0.876 118.946 119.800 0.037 0.000 2.020 100 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 100 Q C 2.066 178.050 176.000 -0.027 0.000 0.982 100 Q CA 2.105 57.910 55.803 0.005 0.000 0.838 100 Q CB -0.391 28.314 28.738 -0.053 0.000 0.899 100 Q HN 0.528 nan 8.270 nan 0.000 0.423 101 S N -0.081 115.549 115.700 -0.116 0.000 2.440 101 S HA -0.149 4.320 4.470 -0.002 0.000 0.238 101 S C 1.733 176.331 174.600 -0.004 0.000 1.010 101 S CA 1.056 59.195 58.200 -0.101 0.000 0.972 101 S CB -0.070 63.031 63.200 -0.166 0.000 0.774 101 S HN 0.308 nan 8.310 nan 0.000 0.501 102 M N 0.240 119.899 119.600 0.099 0.000 2.561 102 M HA 0.211 4.690 4.480 -0.002 0.000 0.238 102 M C -0.048 176.266 176.300 0.024 0.000 1.131 102 M CA 0.253 55.645 55.300 0.153 0.000 1.046 102 M CB 0.231 33.075 32.600 0.406 0.000 1.532 102 M HN 0.166 nan 8.290 nan 0.000 0.497 103 Q N -0.915 118.906 119.800 0.035 0.000 2.464 103 Q HA -0.152 4.187 4.340 -0.002 0.000 0.286 103 Q C -1.371 174.552 176.000 -0.128 0.000 1.343 103 Q CA 0.800 56.570 55.803 -0.055 0.000 0.772 103 Q CB -2.390 26.278 28.738 -0.116 0.000 1.160 103 Q HN 0.350 nan 8.270 nan 0.000 0.422 104 F N 1.469 121.403 119.950 -0.028 0.000 2.399 104 F HA 0.446 4.973 4.527 -0.001 0.000 0.334 104 F C -1.314 174.475 175.800 -0.020 0.000 1.097 104 F CA -2.022 55.964 58.000 -0.023 0.000 1.076 104 F CB 0.763 39.750 39.000 -0.022 0.000 1.162 104 F HN -0.098 nan 8.300 nan 0.000 0.495 105 P HA 0.031 nan 4.420 nan 0.000 0.267 105 P C -0.016 177.335 177.300 0.085 0.000 1.205 105 P CA 0.092 63.236 63.100 0.072 0.000 0.765 105 P CB 0.959 32.687 31.700 0.046 0.000 0.828 106 A N 3.184 126.038 122.820 0.057 0.000 2.194 106 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 106 A C 2.078 179.687 177.584 0.042 0.000 1.162 106 A CA 1.443 53.509 52.037 0.048 0.000 0.674 106 A CB -0.852 18.168 19.000 0.034 0.000 0.789 106 A HN 0.685 nan 8.150 nan 0.000 0.470 107 E N 0.369 120.594 120.200 0.042 0.000 2.028 107 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 107 E C 1.963 178.585 176.600 0.036 0.000 0.988 107 E CA 1.079 57.499 56.400 0.034 0.000 0.799 107 E CB -0.442 29.275 29.700 0.029 0.000 0.755 107 E HN 0.592 nan 8.360 nan 0.000 0.447 108 L N 0.840 122.094 121.223 0.051 0.000 1.944 108 L HA -0.259 4.080 4.340 -0.002 0.000 0.218 108 L C 2.842 179.724 176.870 0.019 0.000 1.075 108 L CA 1.467 56.334 54.840 0.046 0.000 0.767 108 L CB -0.526 41.594 42.059 0.102 0.000 0.890 108 L HN 0.256 nan 8.230 nan 0.000 0.434 109 I N -0.085 120.501 120.570 0.027 0.000 2.130 109 I HA -0.464 3.705 4.170 -0.002 0.000 0.241 109 I C 2.503 178.629 176.117 0.013 0.000 1.023 109 I CA 2.313 63.618 61.300 0.008 0.000 1.293 109 I CB -1.095 36.927 38.000 0.036 0.000 1.001 109 I HN 0.538 nan 8.210 nan 0.000 0.407 110 E N 0.939 121.153 120.200 0.024 0.000 2.110 110 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 110 E C 2.139 178.754 176.600 0.024 0.000 0.988 110 E CA 1.239 57.654 56.400 0.025 0.000 0.804 110 E CB 0.140 29.856 29.700 0.026 0.000 0.745 110 E HN 0.481 nan 8.360 nan 0.000 0.458 111 K N 0.034 120.446 120.400 0.020 0.000 1.965 111 K HA -0.147 4.172 4.320 -0.002 0.000 0.214 111 K C 2.186 178.798 176.600 0.020 0.000 1.046 111 K CA 1.672 57.971 56.287 0.020 0.000 0.944 111 K CB -0.419 32.089 32.500 0.014 0.000 0.726 111 K HN -0.018 nan 8.250 nan 0.000 0.441 112 V N 1.886 121.796 119.914 -0.005 0.000 2.250 112 V HA -0.396 3.723 4.120 -0.002 0.000 0.253 112 V C 2.682 178.792 176.094 0.028 0.000 1.065 112 V CA 2.201 64.488 62.300 -0.021 0.000 1.039 112 V CB -0.838 30.932 31.823 -0.088 0.000 0.647 112 V HN 0.687 nan 8.190 nan 0.000 0.446 113 C N 1.057 120.374 119.300 0.030 0.000 2.432 113 C HA 0.026 4.486 4.460 -0.002 0.000 0.280 113 C C 2.850 177.876 174.990 0.060 0.000 1.353 113 C CA 0.427 59.477 59.018 0.054 0.000 1.766 113 C CB -1.706 26.064 27.740 0.050 0.000 1.924 113 C HN 0.590 nan 8.230 nan 0.000 0.509 114 G N 0.445 109.275 108.800 0.050 0.000 2.432 114 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.219 114 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.219 114 G C 1.906 176.844 174.900 0.063 0.000 1.135 114 G CA 1.768 46.898 45.100 0.049 0.000 0.767 114 G HN 0.708 nan 8.290 nan 0.000 0.550 115 T N -0.613 113.997 114.554 0.094 0.000 2.985 115 T HA 0.187 4.536 4.350 -0.002 0.000 0.266 115 T C 1.592 176.367 174.700 0.125 0.000 1.076 115 T CA -0.156 62.024 62.100 0.132 0.000 1.135 115 T CB -0.227 68.792 68.868 0.252 0.000 0.890 115 T HN 0.193 nan 8.240 nan 0.000 0.480 116 I N 0.000 120.653 120.570 0.138 0.000 2.984 116 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 116 I CA 0.000 61.376 61.300 0.127 0.000 1.566 116 I CB 0.000 38.088 38.000 0.147 0.000 1.214 116 I HN 0.000 nan 8.210 nan 0.000 0.494