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 2i26_1_O DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQTIT KETGESLTIN cVLRDSNcAL SSTYWYRKKS GSTNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDSGTY RcKPESRYGS YDAEcAALND DATA SEQUENCE QYGGGTVVTV NAAAHHH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.029 0.000 0.893 2 R CA 0.000 56.114 56.100 0.024 0.000 0.921 2 R CB 0.000 30.311 30.300 0.018 0.000 0.687 3 V N 3.175 123.111 119.914 0.037 0.000 2.368 3 V HA 0.182 4.302 4.120 0.000 0.000 0.266 3 V C 0.148 176.252 176.094 0.016 0.000 1.045 3 V CA -0.426 61.894 62.300 0.033 0.000 0.899 3 V CB 1.218 33.071 31.823 0.050 0.000 1.006 3 V HN 0.491 nan 8.190 nan 0.000 0.470 4 D N 4.632 125.032 120.400 -0.001 0.000 2.313 4 D HA 0.243 4.883 4.640 0.000 0.000 0.239 4 D C -0.207 176.078 176.300 -0.024 0.000 1.142 4 D CA -0.101 53.898 54.000 -0.002 0.000 0.847 4 D CB 1.240 42.040 40.800 -0.000 0.000 1.082 4 D HN 0.682 nan 8.370 nan 0.000 0.480 5 Q N 2.722 122.520 119.800 -0.004 0.000 2.322 5 Q HA 0.553 4.894 4.340 0.000 0.000 0.265 5 Q C -1.111 174.904 176.000 0.025 0.000 0.985 5 Q CA -0.667 55.138 55.803 0.004 0.000 0.849 5 Q CB 1.153 29.913 28.738 0.037 0.000 1.274 5 Q HN 0.523 nan 8.270 nan 0.000 0.449 6 T N 1.220 115.789 114.554 0.025 0.000 2.906 6 T HA 0.707 5.057 4.350 0.000 0.000 0.295 6 T C -2.733 171.986 174.700 0.031 0.000 1.075 6 T CA -1.925 60.190 62.100 0.026 0.000 1.005 6 T CB 1.716 70.592 68.868 0.013 0.000 1.136 6 T HN 0.418 nan 8.240 nan 0.000 0.498 7 P HA 0.323 nan 4.420 nan 0.000 0.277 7 P C 0.283 177.607 177.300 0.040 0.000 1.271 7 P CA -0.380 62.735 63.100 0.025 0.000 0.795 7 P CB 1.013 32.721 31.700 0.014 0.000 1.101 8 Q N -0.905 118.917 119.800 0.037 0.000 2.165 8 Q HA 0.045 4.386 4.340 0.000 0.000 0.197 8 Q C 0.506 176.536 176.000 0.050 0.000 0.952 8 Q CA 1.163 56.993 55.803 0.046 0.000 0.848 8 Q CB -0.001 28.759 28.738 0.036 0.000 0.931 8 Q HN 0.633 nan 8.270 nan 0.000 0.470 9 T N -1.481 113.096 114.554 0.038 0.000 2.893 9 T HA 0.717 5.067 4.350 0.000 0.000 0.293 9 T C -0.601 174.115 174.700 0.027 0.000 1.027 9 T CA -0.855 61.269 62.100 0.039 0.000 0.988 9 T CB 1.491 70.379 68.868 0.033 0.000 1.043 9 T HN 0.059 nan 8.240 nan 0.000 0.461 10 I N 1.263 121.849 120.570 0.027 0.000 2.619 10 I HA 0.524 4.694 4.170 0.000 0.000 0.292 10 I C -0.453 175.674 176.117 0.016 0.000 1.100 10 I CA -0.944 60.363 61.300 0.012 0.000 1.043 10 I CB 2.728 40.723 38.000 -0.009 0.000 1.239 10 I HN 0.586 nan 8.210 nan 0.000 0.420 11 T N 5.381 119.942 114.554 0.011 0.000 2.812 11 T HA 0.531 4.882 4.350 0.000 0.000 0.282 11 T C -0.379 174.326 174.700 0.007 0.000 0.990 11 T CA -0.760 61.347 62.100 0.012 0.000 0.960 11 T CB 1.364 70.241 68.868 0.014 0.000 0.948 11 T HN 0.456 nan 8.240 nan 0.000 0.438 12 K N 1.821 122.224 120.400 0.004 0.000 2.372 12 K HA 0.587 4.907 4.320 0.000 0.000 0.251 12 K C -0.579 176.024 176.600 0.005 0.000 1.055 12 K CA -1.051 55.238 56.287 0.002 0.000 0.879 12 K CB 1.645 34.138 32.500 -0.011 0.000 1.384 12 K HN 0.352 nan 8.250 nan 0.000 0.465 13 E N 1.118 121.324 120.200 0.009 0.000 2.227 13 E HA 0.266 4.617 4.350 0.000 0.000 0.268 13 E C -0.747 175.848 176.600 -0.009 0.000 0.990 13 E CA -0.485 55.921 56.400 0.011 0.000 0.856 13 E CB 1.545 31.270 29.700 0.041 0.000 1.159 13 E HN 0.361 nan 8.360 nan 0.000 0.401 14 T N 0.641 115.178 114.554 -0.028 0.000 2.902 14 T HA 0.317 4.668 4.350 0.000 0.000 0.301 14 T C 1.051 175.726 174.700 -0.042 0.000 1.012 14 T CA 1.232 63.307 62.100 -0.043 0.000 1.151 14 T CB 0.280 69.111 68.868 -0.063 0.000 0.946 14 T HN 0.681 nan 8.240 nan 0.000 0.542 15 G N 3.015 111.795 108.800 -0.034 0.000 2.217 15 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 15 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 15 G C 0.120 175.013 174.900 -0.012 0.000 0.990 15 G CA 0.158 45.245 45.100 -0.022 0.000 0.627 15 G HN 0.682 nan 8.290 nan 0.000 0.522 16 E N 0.351 120.544 120.200 -0.012 0.000 2.849 16 E HA 0.604 4.954 4.350 0.000 0.000 0.257 16 E C 0.436 177.011 176.600 -0.042 0.000 1.306 16 E CA 0.038 56.429 56.400 -0.015 0.000 1.058 16 E CB 0.811 30.508 29.700 -0.005 0.000 1.249 16 E HN 0.617 nan 8.360 nan 0.000 0.638 17 S N 0.137 115.807 115.700 -0.049 0.000 2.526 17 S HA 0.606 5.077 4.470 0.000 0.000 0.293 17 S C -0.869 173.682 174.600 -0.081 0.000 1.092 17 S CA -1.005 57.149 58.200 -0.076 0.000 0.980 17 S CB 0.837 63.992 63.200 -0.076 0.000 1.048 17 S HN 0.447 nan 8.310 nan 0.000 0.483 18 L N -0.148 121.007 121.223 -0.113 0.000 2.303 18 L HA 0.998 5.338 4.340 0.000 0.000 0.266 18 L C -0.563 176.218 176.870 -0.149 0.000 1.011 18 L CA -0.443 54.326 54.840 -0.118 0.000 0.818 18 L CB 1.609 43.593 42.059 -0.124 0.000 1.326 18 L HN 0.649 nan 8.230 nan 0.000 0.435 19 T N 2.080 116.556 114.554 -0.130 0.000 2.893 19 T HA 0.730 5.080 4.350 0.000 0.000 0.293 19 T C -0.518 174.108 174.700 -0.123 0.000 1.027 19 T CA -0.157 61.858 62.100 -0.142 0.000 0.988 19 T CB 1.292 70.104 68.868 -0.093 0.000 1.043 19 T HN 0.563 nan 8.240 nan 0.000 0.461 20 I N 3.109 123.588 120.570 -0.152 0.000 2.465 20 I HA 0.440 4.611 4.170 0.000 0.000 0.291 20 I C -0.450 175.708 176.117 0.068 0.000 1.014 20 I CA -1.023 60.254 61.300 -0.037 0.000 1.093 20 I CB 1.717 39.722 38.000 0.007 0.000 1.267 20 I HN 0.407 nan 8.210 nan 0.000 0.431 21 N N 4.518 123.259 118.700 0.069 0.000 2.405 21 N HA 0.574 5.314 4.740 0.000 0.000 0.299 21 N C -1.391 174.090 175.510 -0.047 0.000 1.075 21 N CA -0.312 52.753 53.050 0.026 0.000 0.884 21 N CB 2.314 40.799 38.487 -0.003 0.000 1.194 21 N HN 0.507 nan 8.380 nan 0.000 0.491 22 c N 1.184 119.636 118.600 -0.247 0.000 2.608 22 c HA 0.569 5.139 4.570 0.000 0.000 0.325 22 c C -0.216 173.681 174.090 -0.320 0.000 1.147 22 c CA -0.799 55.276 56.329 -0.423 0.000 1.359 22 c CB 1.253 43.157 42.510 -1.009 0.000 1.912 22 c HN 0.486 nan 8.230 nan 0.000 0.466 23 V N 5.551 125.390 119.914 -0.125 0.000 2.823 23 V HA 0.652 4.772 4.120 0.000 0.000 0.312 23 V C -0.973 175.139 176.094 0.030 0.000 1.072 23 V CA -0.621 61.672 62.300 -0.012 0.000 0.937 23 V CB 1.966 33.791 31.823 0.004 0.000 1.013 23 V HN 0.778 nan 8.190 nan 0.000 0.430 24 L N 6.052 127.322 121.223 0.078 0.000 2.305 24 L HA 0.604 4.944 4.340 0.000 0.000 0.281 24 L C 0.269 177.161 176.870 0.038 0.000 1.085 24 L CA -0.331 54.548 54.840 0.064 0.000 0.813 24 L CB 1.038 43.141 42.059 0.073 0.000 1.157 24 L HN 0.649 nan 8.230 nan 0.000 0.436 25 R N 2.540 123.055 120.500 0.026 0.000 2.599 25 R HA 0.166 4.506 4.340 0.000 0.000 0.295 25 R C -0.471 175.837 176.300 0.013 0.000 0.963 25 R CA -0.666 55.444 56.100 0.018 0.000 0.883 25 R CB 1.601 31.910 30.300 0.015 0.000 1.171 25 R HN 0.847 nan 8.270 nan 0.000 0.450 26 D N 1.146 121.552 120.400 0.010 0.000 2.740 26 D HA -0.204 4.436 4.640 0.000 0.000 0.231 26 D C -1.123 175.177 176.300 0.001 0.000 1.194 26 D CA 1.164 55.166 54.000 0.004 0.000 0.673 26 D CB -0.850 39.952 40.800 0.003 0.000 0.995 26 D HN 0.403 nan 8.370 nan 0.000 0.411 27 S N 0.194 115.895 115.700 0.002 0.000 2.638 27 S HA 0.626 5.096 4.470 0.000 0.000 0.274 27 S C -1.297 173.301 174.600 -0.004 0.000 1.157 27 S CA -0.415 57.782 58.200 -0.006 0.000 0.826 27 S CB 1.528 64.724 63.200 -0.006 0.000 1.139 27 S HN 0.418 nan 8.310 nan 0.000 0.474 28 N N 1.578 120.270 118.700 -0.013 0.000 2.804 28 N HA 0.409 5.149 4.740 0.000 0.000 0.251 28 N C -1.349 174.152 175.510 -0.015 0.000 1.250 28 N CA -0.267 52.778 53.050 -0.010 0.000 0.820 28 N CB -0.051 38.429 38.487 -0.011 0.000 1.156 28 N HN 0.403 nan 8.380 nan 0.000 0.512 29 c N 0.489 119.085 118.600 -0.007 0.000 2.626 29 c HA 0.813 5.383 4.570 0.000 0.000 0.310 29 c C 0.762 174.857 174.090 0.008 0.000 1.191 29 c CA -0.794 55.532 56.329 -0.004 0.000 1.517 29 c CB 1.222 43.727 42.510 -0.008 0.000 2.102 29 c HN 0.816 nan 8.230 nan 0.000 0.479 30 A N 2.177 125.007 122.820 0.016 0.000 2.565 30 A HA 0.354 4.675 4.320 0.000 0.000 0.237 30 A C -0.444 177.137 177.584 -0.004 0.000 1.053 30 A CA 0.134 52.177 52.037 0.009 0.000 0.755 30 A CB -0.014 18.996 19.000 0.017 0.000 0.980 30 A HN 0.905 nan 8.150 nan 0.000 0.506 31 L N 3.331 124.542 121.223 -0.020 0.000 2.259 31 L HA 0.400 4.740 4.340 0.000 0.000 0.288 31 L C 0.892 177.710 176.870 -0.086 0.000 1.051 31 L CA 0.646 55.450 54.840 -0.060 0.000 0.824 31 L CB 0.953 42.976 42.059 -0.060 0.000 1.206 31 L HN 0.632 nan 8.230 nan 0.000 0.429 32 S N 1.110 116.756 115.700 -0.091 0.000 2.475 32 S HA 0.318 4.788 4.470 0.000 0.000 0.224 32 S C 0.345 174.867 174.600 -0.130 0.000 1.042 32 S CA -0.008 58.141 58.200 -0.084 0.000 0.935 32 S CB 0.212 63.380 63.200 -0.053 0.000 0.801 32 S HN 0.634 nan 8.310 nan 0.000 0.509 33 S N 0.288 115.872 115.700 -0.193 0.000 2.587 33 S HA 0.586 5.056 4.470 0.000 0.000 0.269 33 S C -1.060 173.241 174.600 -0.499 0.000 1.154 33 S CA -0.940 57.077 58.200 -0.306 0.000 0.824 33 S CB 2.075 65.147 63.200 -0.213 0.000 1.118 33 S HN 0.401 nan 8.310 nan 0.000 0.462 34 T N 0.058 114.150 114.554 -0.769 0.000 2.900 34 T HA 0.826 5.176 4.350 0.000 0.000 0.295 34 T C -1.717 172.329 174.700 -1.090 0.000 1.044 34 T CA -0.577 60.983 62.100 -0.900 0.000 0.995 34 T CB 0.985 69.301 68.868 -0.920 0.000 1.072 34 T HN 0.466 nan 8.240 nan 0.000 0.473 35 Y N -0.448 119.655 120.300 -0.328 0.000 2.545 35 Y HA 0.726 5.276 4.550 0.000 0.000 0.348 35 Y C -1.089 174.529 175.900 -0.469 0.000 1.002 35 Y CA -1.189 56.731 58.100 -0.300 0.000 1.039 35 Y CB 1.882 40.174 38.460 -0.280 0.000 1.271 35 Y HN 0.745 nan 8.280 nan 0.000 0.467 36 W N 0.995 122.164 121.300 -0.218 0.000 2.950 36 W HA 0.714 5.374 4.660 0.000 0.000 0.340 36 W C -1.661 174.564 176.519 -0.489 0.000 1.139 36 W CA -1.032 56.222 57.345 -0.151 0.000 1.188 36 W CB 1.336 30.818 29.460 0.037 0.000 1.426 36 W HN 0.321 nan 8.180 nan 0.000 0.531 37 Y N 0.902 121.444 120.300 0.403 0.000 2.553 37 Y HA 0.684 5.234 4.550 0.000 0.000 0.347 37 Y C -0.074 175.873 175.900 0.077 0.000 1.019 37 Y CA -1.697 56.523 58.100 0.201 0.000 1.032 37 Y CB 2.414 40.969 38.460 0.159 0.000 1.284 37 Y HN 0.389 nan 8.280 nan 0.000 0.466 38 R N 0.529 121.065 120.500 0.059 0.000 2.698 38 R HA 0.625 4.965 4.340 0.000 0.000 0.275 38 R C -1.895 174.320 176.300 -0.142 0.000 1.001 38 R CA -1.264 54.693 56.100 -0.239 0.000 0.896 38 R CB 2.124 31.946 30.300 -0.798 0.000 1.218 38 R HN 0.572 nan 8.270 nan 0.000 0.462 39 K N 2.734 123.042 120.400 -0.154 0.000 2.263 39 K HA 0.268 4.588 4.320 0.000 0.000 0.272 39 K C -0.828 175.702 176.600 -0.117 0.000 1.033 39 K CA -0.630 55.597 56.287 -0.101 0.000 0.884 39 K CB 1.160 33.613 32.500 -0.078 0.000 1.107 39 K HN 0.552 nan 8.250 nan 0.000 0.460 40 K N 2.265 122.613 120.400 -0.085 0.000 2.451 40 K HA -0.007 4.313 4.320 0.000 0.000 0.280 40 K C -0.109 176.473 176.600 -0.030 0.000 1.020 40 K CA 0.051 56.305 56.287 -0.054 0.000 1.008 40 K CB 0.626 33.111 32.500 -0.025 0.000 0.917 40 K HN 0.796 nan 8.250 nan 0.000 0.478 41 S N 2.121 117.813 115.700 -0.013 0.000 2.629 41 S HA 0.144 4.614 4.470 0.000 0.000 0.302 41 S C 1.096 175.693 174.600 -0.005 0.000 1.244 41 S CA 0.321 58.519 58.200 -0.003 0.000 1.098 41 S CB 0.247 63.453 63.200 0.011 0.000 0.858 41 S HN 0.923 nan 8.310 nan 0.000 0.502 42 G N 2.885 111.680 108.800 -0.008 0.000 2.391 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.204 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.204 42 G C 0.152 175.046 174.900 -0.011 0.000 1.012 42 G CA -0.051 45.044 45.100 -0.008 0.000 0.651 42 G HN 1.706 nan 8.290 nan 0.000 0.494 43 S N 0.038 115.728 115.700 -0.016 0.000 2.690 43 S HA 0.653 5.124 4.470 0.000 0.000 0.291 43 S C 0.621 175.206 174.600 -0.025 0.000 1.138 43 S CA 0.504 58.693 58.200 -0.018 0.000 1.013 43 S CB 1.781 64.970 63.200 -0.018 0.000 1.053 43 S HN 0.748 nan 8.310 nan 0.000 0.539 44 T N -0.528 114.010 114.554 -0.026 0.000 3.214 44 T HA 0.275 4.625 4.350 0.000 0.000 0.264 44 T C -0.562 174.114 174.700 -0.041 0.000 1.012 44 T CA -0.650 61.431 62.100 -0.033 0.000 0.901 44 T CB -1.137 67.713 68.868 -0.029 0.000 1.070 44 T HN 0.718 nan 8.240 nan 0.000 0.561 45 N N 0.992 119.670 118.700 -0.038 0.000 2.354 45 N HA 0.417 5.157 4.740 0.000 0.000 0.287 45 N C -1.158 174.328 175.510 -0.040 0.000 1.016 45 N CA -0.860 52.167 53.050 -0.038 0.000 0.871 45 N CB 1.736 40.208 38.487 -0.025 0.000 1.299 45 N HN 0.206 nan 8.380 nan 0.000 0.482 46 E N 1.144 121.314 120.200 -0.050 0.000 2.197 46 E HA 0.154 4.504 4.350 0.000 0.000 0.281 46 E C -0.826 175.788 176.600 0.023 0.000 0.995 46 E CA -0.538 55.840 56.400 -0.037 0.000 0.808 46 E CB 0.917 30.554 29.700 -0.105 0.000 1.093 46 E HN 0.769 nan 8.360 nan 0.000 0.394 47 E N 1.673 121.926 120.200 0.088 0.000 2.410 47 E HA 0.448 4.799 4.350 0.000 0.000 0.269 47 E C -1.190 175.578 176.600 0.280 0.000 0.937 47 E CA -1.003 55.490 56.400 0.154 0.000 0.793 47 E CB 1.304 31.048 29.700 0.073 0.000 1.314 47 E HN 0.353 nan 8.360 nan 0.000 0.447 48 S N 1.016 116.870 115.700 0.257 0.000 2.562 48 S HA 0.423 4.893 4.470 0.000 0.000 0.275 48 S C 0.286 174.879 174.600 -0.011 0.000 1.281 48 S CA -0.805 57.458 58.200 0.104 0.000 1.045 48 S CB 0.276 63.519 63.200 0.071 0.000 0.962 48 S HN 0.429 nan 8.310 nan 0.000 0.503 49 I N 2.023 122.547 120.570 -0.077 0.000 2.519 49 I HA 0.177 4.348 4.170 0.000 0.000 0.287 49 I C 0.788 176.800 176.117 -0.175 0.000 1.047 49 I CA 0.051 61.209 61.300 -0.236 0.000 1.381 49 I CB 1.245 39.021 38.000 -0.373 0.000 1.417 49 I HN 0.673 nan 8.210 nan 0.000 0.540 50 S N 5.785 121.349 115.700 -0.227 0.000 2.473 50 S HA 0.237 4.707 4.470 0.000 0.000 0.312 50 S C -0.015 174.549 174.600 -0.060 0.000 1.087 50 S CA -0.757 57.390 58.200 -0.087 0.000 1.077 50 S CB -0.348 62.830 63.200 -0.036 0.000 1.065 50 S HN 0.382 nan 8.310 nan 0.000 0.510 51 K N 2.906 123.300 120.400 -0.009 0.000 2.569 51 K HA 0.341 4.661 4.320 0.000 0.000 0.280 51 K C 0.734 177.382 176.600 0.080 0.000 0.984 51 K CA 1.030 57.346 56.287 0.048 0.000 1.064 51 K CB 0.107 32.632 32.500 0.042 0.000 0.866 51 K HN 0.849 nan 8.250 nan 0.000 0.492 52 G N 0.734 109.606 108.800 0.121 0.000 2.347 52 G HA2 0.291 4.252 3.960 0.000 0.000 0.477 52 G HA3 0.291 4.252 3.960 0.000 0.000 0.477 52 G C 0.413 175.385 174.900 0.120 0.000 1.349 52 G CA -0.164 44.995 45.100 0.098 0.000 1.000 52 G HN 0.862 nan 8.290 nan 0.000 0.605 53 G N 0.350 109.183 108.800 0.054 0.000 2.740 53 G HA2 -0.406 3.554 3.960 0.000 0.000 0.365 53 G HA3 -0.406 3.554 3.960 0.000 0.000 0.365 53 G C 1.335 176.193 174.900 -0.068 0.000 1.135 53 G CA 1.890 46.994 45.100 0.006 0.000 0.948 53 G HN 1.419 nan 8.290 nan 0.000 0.629 54 R N -0.122 120.268 120.500 -0.182 0.000 2.317 54 R HA 0.260 4.600 4.340 0.000 0.000 0.208 54 R C -0.210 175.774 176.300 -0.527 0.000 0.914 54 R CA 0.129 56.003 56.100 -0.376 0.000 1.060 54 R CB 0.217 30.215 30.300 -0.503 0.000 1.015 54 R HN 0.485 nan 8.270 nan 0.000 0.498 55 Y N 0.331 120.591 120.300 -0.067 0.000 2.388 55 Y HA 0.312 4.862 4.550 0.000 0.000 0.328 55 Y C -0.380 175.454 175.900 -0.111 0.000 0.963 55 Y CA -0.995 57.039 58.100 -0.109 0.000 1.240 55 Y CB 1.684 40.091 38.460 -0.088 0.000 1.118 55 Y HN -0.302 nan 8.280 nan 0.000 0.484 56 V N 3.169 123.063 119.914 -0.033 0.000 2.326 56 V HA 0.255 4.375 4.120 0.000 0.000 0.281 56 V C -0.260 175.804 176.094 -0.051 0.000 1.015 56 V CA -1.036 61.243 62.300 -0.035 0.000 0.823 56 V CB 1.426 33.223 31.823 -0.044 0.000 1.009 56 V HN 0.692 nan 8.190 nan 0.000 0.436 57 E N 2.852 123.051 120.200 -0.002 0.000 2.115 57 E HA 0.365 4.715 4.350 0.000 0.000 0.282 57 E C -0.611 176.044 176.600 0.092 0.000 0.987 57 E CA -0.349 56.090 56.400 0.064 0.000 0.797 57 E CB 1.114 30.913 29.700 0.164 0.000 1.086 57 E HN 0.664 nan 8.360 nan 0.000 0.397 58 T N 3.350 117.969 114.554 0.109 0.000 2.771 58 T HA 0.292 4.642 4.350 0.000 0.000 0.291 58 T C -0.388 174.422 174.700 0.183 0.000 0.954 58 T CA -0.475 61.689 62.100 0.108 0.000 1.045 58 T CB 1.109 70.021 68.868 0.073 0.000 0.917 58 T HN 0.178 nan 8.240 nan 0.000 0.484 59 V N 4.649 124.648 119.914 0.142 0.000 2.513 59 V HA 0.413 4.534 4.120 0.000 0.000 0.299 59 V C 0.117 176.278 176.094 0.111 0.000 1.035 59 V CA -0.953 61.441 62.300 0.155 0.000 0.889 59 V CB 1.669 33.527 31.823 0.059 0.000 0.988 59 V HN 0.842 nan 8.190 nan 0.000 0.440 60 N N 2.782 121.561 118.700 0.132 0.000 2.918 60 N HA 0.106 4.846 4.740 0.000 0.000 0.270 60 N C 1.023 176.576 175.510 0.072 0.000 1.536 60 N CA -0.130 52.974 53.050 0.091 0.000 0.877 60 N CB 1.648 40.192 38.487 0.095 0.000 1.190 60 N HN 0.616 nan 8.380 nan 0.000 0.492 61 S N 1.200 116.925 115.700 0.041 0.000 2.370 61 S HA -0.136 4.334 4.470 0.000 0.000 0.226 61 S C 2.022 176.637 174.600 0.025 0.000 1.033 61 S CA 2.011 60.223 58.200 0.021 0.000 1.011 61 S CB -0.175 63.024 63.200 -0.001 0.000 0.852 61 S HN 0.665 nan 8.310 nan 0.000 0.457 62 G N 1.036 109.850 108.800 0.024 0.000 2.839 62 G HA2 -0.307 3.654 3.960 0.000 0.000 0.221 62 G HA3 -0.307 3.654 3.960 0.000 0.000 0.221 62 G C 1.236 176.153 174.900 0.028 0.000 1.271 62 G CA 1.666 46.780 45.100 0.022 0.000 0.789 62 G HN 0.968 nan 8.290 nan 0.000 0.659 63 S N 0.508 116.231 115.700 0.038 0.000 2.667 63 S HA 0.273 4.743 4.470 0.000 0.000 0.251 63 S C 0.321 174.955 174.600 0.056 0.000 1.075 63 S CA 0.273 58.497 58.200 0.040 0.000 1.130 63 S CB -0.070 63.152 63.200 0.038 0.000 0.795 63 S HN 0.471 nan 8.310 nan 0.000 0.462 64 K N 0.915 121.353 120.400 0.064 0.000 4.075 64 K HA -0.180 4.140 4.320 0.000 0.000 0.278 64 K C -0.176 176.519 176.600 0.158 0.000 0.862 64 K CA 1.184 57.529 56.287 0.097 0.000 0.762 64 K CB -2.728 29.818 32.500 0.076 0.000 1.660 64 K HN 0.838 nan 8.250 nan 0.000 0.437 65 S N 0.617 116.441 115.700 0.206 0.000 2.536 65 S HA 0.844 5.314 4.470 0.000 0.000 0.271 65 S C -0.700 174.122 174.600 0.371 0.000 1.134 65 S CA -0.874 57.459 58.200 0.220 0.000 0.897 65 S CB 1.796 65.057 63.200 0.101 0.000 1.094 65 S HN 0.611 nan 8.310 nan 0.000 0.473 66 F N 0.306 120.302 119.950 0.077 0.000 2.654 66 F HA 0.877 5.405 4.527 0.000 0.000 0.308 66 F C -0.760 175.204 175.800 0.273 0.000 1.108 66 F CA -0.549 57.534 58.000 0.139 0.000 0.957 66 F CB 1.348 40.414 39.000 0.111 0.000 1.309 66 F HN 0.836 nan 8.300 nan 0.000 0.446 67 S N 2.247 118.174 115.700 0.377 0.000 2.556 67 S HA 0.815 5.286 4.470 0.000 0.000 0.271 67 S C -2.221 172.460 174.600 0.135 0.000 1.135 67 S CA -0.754 57.607 58.200 0.268 0.000 0.858 67 S CB 2.046 65.300 63.200 0.091 0.000 1.114 67 S HN 1.187 nan 8.310 nan 0.000 0.468 68 L N 1.999 123.033 121.223 -0.315 0.000 2.356 68 L HA 0.725 5.065 4.340 0.000 0.000 0.277 68 L C -0.386 176.246 176.870 -0.397 0.000 0.996 68 L CA -0.490 53.967 54.840 -0.639 0.000 0.822 68 L CB 1.735 42.793 42.059 -1.668 0.000 1.256 68 L HN 0.945 nan 8.230 nan 0.000 0.413 69 R N 5.280 125.630 120.500 -0.250 0.000 2.393 69 R HA 0.712 5.052 4.340 0.000 0.000 0.310 69 R C -1.442 174.736 176.300 -0.204 0.000 0.968 69 R CA -0.400 55.582 56.100 -0.196 0.000 0.867 69 R CB 0.919 31.143 30.300 -0.127 0.000 1.124 69 R HN 0.721 nan 8.270 nan 0.000 0.450 70 I N 4.250 124.687 120.570 -0.222 0.000 2.355 70 I HA 0.323 4.493 4.170 0.000 0.000 0.288 70 I C -0.479 175.506 176.117 -0.220 0.000 0.999 70 I CA -1.030 60.112 61.300 -0.263 0.000 1.163 70 I CB 1.646 39.494 38.000 -0.253 0.000 1.316 70 I HN 0.569 nan 8.210 nan 0.000 0.454 71 N N 5.212 123.771 118.700 -0.235 0.000 2.466 71 N HA 0.230 4.971 4.740 0.000 0.000 0.294 71 N C -0.637 174.779 175.510 -0.157 0.000 1.129 71 N CA -0.301 52.651 53.050 -0.164 0.000 0.931 71 N CB 1.213 39.618 38.487 -0.137 0.000 1.193 71 N HN 0.516 nan 8.380 nan 0.000 0.500 72 D N 0.571 120.909 120.400 -0.104 0.000 2.828 72 D HA -0.176 4.464 4.640 0.000 0.000 0.241 72 D C -0.303 175.948 176.300 -0.082 0.000 1.142 72 D CA 0.532 54.484 54.000 -0.081 0.000 0.755 72 D CB -1.132 39.620 40.800 -0.080 0.000 1.014 72 D HN 0.392 nan 8.370 nan 0.000 0.420 73 L N 0.328 121.508 121.223 -0.071 0.000 2.461 73 L HA 0.335 4.675 4.340 0.000 0.000 0.272 73 L C 1.610 178.460 176.870 -0.034 0.000 1.197 73 L CA 0.637 55.445 54.840 -0.053 0.000 0.836 73 L CB 0.860 42.892 42.059 -0.046 0.000 1.105 73 L HN 0.352 nan 8.230 nan 0.000 0.477 74 T N -2.196 112.349 114.554 -0.016 0.000 2.754 74 T HA 0.315 4.665 4.350 0.000 0.000 0.296 74 T C 0.807 175.512 174.700 0.009 0.000 1.205 74 T CA -0.210 61.885 62.100 -0.010 0.000 1.009 74 T CB 1.120 69.981 68.868 -0.010 0.000 1.368 74 T HN 0.289 nan 8.240 nan 0.000 0.509 75 V N -0.804 119.112 119.914 0.004 0.000 2.626 75 V HA -0.006 4.114 4.120 0.000 0.000 0.252 75 V C 2.215 178.327 176.094 0.030 0.000 1.067 75 V CA 1.731 64.038 62.300 0.012 0.000 1.081 75 V CB -1.333 30.489 31.823 -0.001 0.000 0.686 75 V HN 0.919 nan 8.190 nan 0.000 0.468 76 E N 0.649 120.868 120.200 0.031 0.000 2.284 76 E HA -0.242 4.108 4.350 0.000 0.000 0.200 76 E C 1.546 178.196 176.600 0.084 0.000 1.008 76 E CA 1.644 58.074 56.400 0.049 0.000 0.829 76 E CB -0.198 29.529 29.700 0.046 0.000 0.744 76 E HN 0.731 nan 8.360 nan 0.000 0.491 77 D N 0.071 120.531 120.400 0.099 0.000 2.350 77 D HA 0.041 4.681 4.640 0.000 0.000 0.213 77 D C 0.264 176.699 176.300 0.225 0.000 1.031 77 D CA 0.169 54.278 54.000 0.181 0.000 0.861 77 D CB 0.287 41.175 40.800 0.147 0.000 0.926 77 D HN -0.108 nan 8.370 nan 0.000 0.520 78 S N 0.247 116.029 115.700 0.137 0.000 2.558 78 S HA 0.451 4.921 4.470 0.000 0.000 0.288 78 S C 0.747 175.412 174.600 0.109 0.000 1.318 78 S CA 0.256 58.534 58.200 0.129 0.000 1.056 78 S CB 1.227 64.468 63.200 0.067 0.000 0.853 78 S HN 0.443 nan 8.310 nan 0.000 0.505 79 G N 1.596 110.466 108.800 0.117 0.000 2.356 79 G HA2 0.298 4.258 3.960 0.000 0.000 0.300 79 G HA3 0.298 4.258 3.960 0.000 0.000 0.300 79 G C -1.270 173.651 174.900 0.035 0.000 1.331 79 G CA -0.945 44.157 45.100 0.005 0.000 0.905 79 G HN 0.616 nan 8.290 nan 0.000 0.587 80 T N 0.673 115.189 114.554 -0.063 0.000 2.795 80 T HA 0.628 4.978 4.350 0.000 0.000 0.282 80 T C -1.196 173.456 174.700 -0.081 0.000 0.980 80 T CA 0.118 62.233 62.100 0.024 0.000 1.012 80 T CB 0.928 69.803 68.868 0.012 0.000 0.936 80 T HN 0.371 nan 8.240 nan 0.000 0.457 81 Y N 1.971 122.346 120.300 0.126 0.000 2.352 81 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 81 Y C 0.799 176.844 175.900 0.241 0.000 0.992 81 Y CA -0.931 57.291 58.100 0.202 0.000 1.100 81 Y CB 1.400 39.985 38.460 0.209 0.000 1.192 81 Y HN 0.326 nan 8.280 nan 0.000 0.458 82 R N 2.063 122.814 120.500 0.418 0.000 2.686 82 R HA 0.656 4.996 4.340 0.000 0.000 0.286 82 R C -1.050 175.501 176.300 0.418 0.000 0.969 82 R CA -0.801 55.521 56.100 0.370 0.000 0.898 82 R CB 1.650 32.106 30.300 0.261 0.000 1.183 82 R HN 0.888 nan 8.270 nan 0.000 0.456 83 c N 0.788 119.480 118.600 0.153 0.000 2.349 83 c HA 0.837 5.407 4.570 0.000 0.000 0.361 83 c C -0.390 173.740 174.090 0.068 0.000 1.189 83 c CA -0.813 55.339 56.329 -0.295 0.000 2.155 83 c CB 0.903 42.853 42.510 -0.934 0.000 2.336 83 c HN 0.885 nan 8.230 nan 0.000 0.540 84 K N 2.332 122.750 120.400 0.030 0.000 2.651 84 K HA 0.576 4.896 4.320 0.000 0.000 0.259 84 K C -3.157 173.457 176.600 0.023 0.000 1.017 84 K CA -0.745 55.559 56.287 0.028 0.000 0.897 84 K CB 1.787 34.308 32.500 0.034 0.000 1.262 84 K HN 0.665 nan 8.250 nan 0.000 0.460 85 P HA 0.257 nan 4.420 nan 0.000 0.286 85 P C -1.256 176.019 177.300 -0.042 0.000 1.261 85 P CA -0.371 62.669 63.100 -0.100 0.000 0.821 85 P CB 1.425 33.121 31.700 -0.006 0.000 1.013 86 E N 1.255 121.427 120.200 -0.047 0.000 2.176 86 E HA 0.443 4.793 4.350 0.000 0.000 0.267 86 E C -1.103 175.486 176.600 -0.020 0.000 0.893 86 E CA -0.682 55.727 56.400 0.016 0.000 0.761 86 E CB 1.044 30.825 29.700 0.135 0.000 1.133 86 E HN 0.422 nan 8.360 nan 0.000 0.409 87 S N 4.673 120.382 115.700 0.015 0.000 2.532 87 S HA 0.590 5.060 4.470 0.000 0.000 0.299 87 S C -0.500 174.146 174.600 0.077 0.000 1.105 87 S CA -0.874 57.346 58.200 0.034 0.000 1.018 87 S CB 1.482 64.707 63.200 0.041 0.000 1.021 87 S HN 0.541 nan 8.310 nan 0.000 0.483 88 R N 1.146 121.660 120.500 0.023 0.000 2.705 88 R HA 0.803 5.144 4.340 0.000 0.000 0.246 88 R C -1.239 175.087 176.300 0.043 0.000 1.142 88 R CA -0.861 55.181 56.100 -0.097 0.000 1.114 88 R CB 1.000 31.220 30.300 -0.134 0.000 1.256 88 R HN 0.845 nan 8.270 nan 0.000 0.536 89 Y N -4.024 116.267 120.300 -0.016 0.000 2.638 89 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 89 Y C 0.040 175.940 175.900 0.000 0.000 1.182 89 Y CA -1.024 57.064 58.100 -0.019 0.000 1.102 89 Y CB 0.528 38.961 38.460 -0.046 0.000 1.343 89 Y HN 0.590 nan 8.280 nan 0.000 0.463 90 G N 1.018 109.905 108.800 0.145 0.000 2.655 90 G HA2 0.252 4.212 3.960 0.000 0.000 0.217 90 G HA3 0.252 4.212 3.960 0.000 0.000 0.217 90 G C 0.149 175.140 174.900 0.153 0.000 1.279 90 G CA 0.382 45.534 45.100 0.086 0.000 0.870 90 G HN 0.947 nan 8.290 nan 0.000 0.560 91 S N -0.947 114.858 115.700 0.176 0.000 2.652 91 S HA 0.418 4.888 4.470 0.000 0.000 0.270 91 S C -0.357 174.434 174.600 0.318 0.000 1.243 91 S CA -0.805 57.520 58.200 0.208 0.000 0.999 91 S CB 1.116 64.393 63.200 0.129 0.000 0.973 91 S HN 0.329 nan 8.310 nan 0.000 0.544 92 Y N 1.448 121.844 120.300 0.161 0.000 2.632 92 Y HA 0.179 4.729 4.550 0.000 0.000 0.329 92 Y C 0.094 175.882 175.900 -0.188 0.000 1.174 92 Y CA 0.246 58.387 58.100 0.069 0.000 1.469 92 Y CB 0.254 38.742 38.460 0.047 0.000 1.242 92 Y HN 0.749 nan 8.280 nan 0.000 0.540 93 D N 5.478 125.113 120.400 -1.275 0.000 2.446 93 D HA 0.302 4.942 4.640 0.000 0.000 0.251 93 D C 0.497 176.082 176.300 -1.191 0.000 1.137 93 D CA 0.179 53.574 54.000 -1.008 0.000 0.890 93 D CB 1.451 41.773 40.800 -0.795 0.000 1.071 93 D HN 0.825 nan 8.370 nan 0.000 0.528 94 A N 3.517 125.781 122.820 -0.926 0.000 2.032 94 A HA -0.209 4.111 4.320 0.000 0.000 0.221 94 A C 1.835 179.206 177.584 -0.354 0.000 1.165 94 A CA 1.435 53.127 52.037 -0.575 0.000 0.645 94 A CB -0.188 18.716 19.000 -0.160 0.000 0.807 94 A HN 0.684 nan 8.150 nan 0.000 0.453 95 E N -0.685 119.322 120.200 -0.321 0.000 2.046 95 E HA -0.154 4.197 4.350 0.000 0.000 0.190 95 E C 1.875 178.355 176.600 -0.201 0.000 0.982 95 E CA 1.474 57.755 56.400 -0.198 0.000 0.800 95 E CB -0.154 29.458 29.700 -0.147 0.000 0.756 95 E HN 0.646 nan 8.360 nan 0.000 0.449 96 c N 0.700 119.126 118.600 -0.291 0.000 2.446 96 c HA 0.139 4.709 4.570 0.000 0.000 0.279 96 c C 2.766 176.779 174.090 -0.128 0.000 1.366 96 c CA 0.435 56.651 56.329 -0.189 0.000 1.763 96 c CB -0.900 41.522 42.510 -0.147 0.000 1.929 96 c HN 0.530 nan 8.230 nan 0.000 0.509 97 A N 1.313 123.952 122.820 -0.301 0.000 1.908 97 A HA -0.036 4.285 4.320 0.000 0.000 0.218 97 A C 2.410 179.996 177.584 0.003 0.000 1.181 97 A CA 2.253 54.266 52.037 -0.040 0.000 0.627 97 A CB -0.967 18.008 19.000 -0.042 0.000 0.818 97 A HN 0.571 nan 8.150 nan 0.000 0.445 98 A N -0.456 122.335 122.820 -0.048 0.000 1.883 98 A HA -0.100 4.220 4.320 0.000 0.000 0.217 98 A C 2.131 179.709 177.584 -0.009 0.000 1.186 98 A CA 1.869 53.895 52.037 -0.017 0.000 0.624 98 A CB -0.720 18.261 19.000 -0.032 0.000 0.822 98 A HN 0.869 nan 8.150 nan 0.000 0.444 99 L N 0.526 121.738 121.223 -0.018 0.000 2.127 99 L HA -0.136 4.204 4.340 0.000 0.000 0.211 99 L C 1.532 178.395 176.870 -0.011 0.000 1.089 99 L CA 1.984 56.819 54.840 -0.008 0.000 0.757 99 L CB -0.880 41.175 42.059 -0.006 0.000 0.899 99 L HN 0.353 nan 8.230 nan 0.000 0.434 100 N N -0.113 118.590 118.700 0.004 0.000 2.573 100 N HA -0.119 4.621 4.740 0.000 0.000 0.187 100 N C 0.676 176.148 175.510 -0.063 0.000 1.107 100 N CA 1.098 54.141 53.050 -0.011 0.000 0.918 100 N CB -0.052 38.463 38.487 0.046 0.000 0.966 100 N HN 0.536 nan 8.380 nan 0.000 0.448 101 D N -0.308 120.065 120.400 -0.045 0.000 2.423 101 D HA 0.032 4.672 4.640 0.000 0.000 0.208 101 D C 0.460 176.734 176.300 -0.044 0.000 1.068 101 D CA 0.222 54.193 54.000 -0.049 0.000 0.860 101 D CB 0.481 41.288 40.800 0.010 0.000 0.992 101 D HN 0.074 nan 8.370 nan 0.000 0.504 102 Q N 0.455 120.236 119.800 -0.033 0.000 2.314 102 Q HA 0.192 4.533 4.340 0.000 0.000 0.258 102 Q C -0.595 175.397 176.000 -0.013 0.000 0.954 102 Q CA 0.167 55.987 55.803 0.027 0.000 0.890 102 Q CB 0.880 29.639 28.738 0.036 0.000 1.210 102 Q HN 0.178 nan 8.270 nan 0.000 0.410 103 Y N -0.965 119.354 120.300 0.033 0.000 2.568 103 Y HA 0.499 5.049 4.550 0.000 0.000 0.327 103 Y C 1.073 176.993 175.900 0.034 0.000 1.163 103 Y CA -0.562 57.566 58.100 0.045 0.000 1.219 103 Y CB 0.987 39.472 38.460 0.041 0.000 1.308 103 Y HN 0.679 nan 8.280 nan 0.000 0.503 104 G N -0.526 108.404 108.800 0.217 0.000 2.606 104 G HA2 0.334 4.294 3.960 0.000 0.000 0.252 104 G HA3 0.334 4.294 3.960 0.000 0.000 0.252 104 G C 0.865 175.835 174.900 0.118 0.000 1.206 104 G CA -0.179 44.991 45.100 0.117 0.000 0.861 104 G HN 0.919 nan 8.290 nan 0.000 0.561 105 G N -1.023 107.825 108.800 0.080 0.000 2.956 105 G HA2 0.502 4.462 3.960 0.000 0.000 0.207 105 G HA3 0.502 4.462 3.960 0.000 0.000 0.207 105 G C 0.964 175.905 174.900 0.067 0.000 1.162 105 G CA 0.833 45.972 45.100 0.065 0.000 0.796 105 G HN 1.889 nan 8.290 nan 0.000 0.527 106 G N -1.168 107.691 108.800 0.098 0.000 2.722 106 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 106 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 106 G C -0.467 174.509 174.900 0.126 0.000 1.282 106 G CA -0.361 44.810 45.100 0.118 0.000 0.817 106 G HN 0.657 nan 8.290 nan 0.000 0.605 107 T N 1.417 116.077 114.554 0.176 0.000 2.847 107 T HA 0.541 4.892 4.350 0.000 0.000 0.291 107 T C 0.318 175.131 174.700 0.188 0.000 0.998 107 T CA -0.499 61.697 62.100 0.159 0.000 0.967 107 T CB 1.810 70.773 68.868 0.159 0.000 0.954 107 T HN 1.000 nan 8.240 nan 0.000 0.441 108 V N 4.223 124.214 119.914 0.129 0.000 2.432 108 V HA 0.336 4.456 4.120 0.000 0.000 0.271 108 V C 0.145 176.315 176.094 0.127 0.000 1.046 108 V CA -0.586 61.790 62.300 0.126 0.000 0.945 108 V CB 1.080 32.948 31.823 0.076 0.000 0.992 108 V HN 0.681 nan 8.190 nan 0.000 0.471 109 V N 4.414 124.436 119.914 0.180 0.000 2.384 109 V HA 0.455 4.575 4.120 0.000 0.000 0.287 109 V C 0.273 176.434 176.094 0.112 0.000 1.020 109 V CA -0.211 62.176 62.300 0.145 0.000 0.850 109 V CB 1.880 33.826 31.823 0.205 0.000 0.987 109 V HN 0.927 nan 8.190 nan 0.000 0.436 110 T N 4.472 119.064 114.554 0.065 0.000 2.792 110 T HA 0.507 4.857 4.350 0.000 0.000 0.280 110 T C -0.422 174.295 174.700 0.028 0.000 0.990 110 T CA -0.324 61.803 62.100 0.044 0.000 0.960 110 T CB 1.538 70.424 68.868 0.030 0.000 0.939 110 T HN 0.337 nan 8.240 nan 0.000 0.439 111 V N 4.657 124.586 119.914 0.024 0.000 2.293 111 V HA 0.338 4.458 4.120 0.000 0.000 0.275 111 V C 0.399 176.487 176.094 -0.009 0.000 1.021 111 V CA -1.141 61.164 62.300 0.008 0.000 0.815 111 V CB 0.807 32.638 31.823 0.014 0.000 1.025 111 V HN 0.735 nan 8.190 nan 0.000 0.448 112 N N 3.600 122.288 118.700 -0.020 0.000 2.492 112 N HA 0.356 5.096 4.740 0.000 0.000 0.262 112 N C -0.096 175.379 175.510 -0.059 0.000 1.202 112 N CA 0.265 53.287 53.050 -0.047 0.000 0.926 112 N CB 1.438 39.890 38.487 -0.058 0.000 1.078 112 N HN 0.837 nan 8.380 nan 0.000 0.454 113 A N 2.299 125.073 122.820 -0.077 0.000 2.586 113 A HA 0.724 5.044 4.320 0.000 0.000 0.320 113 A C -0.877 176.637 177.584 -0.117 0.000 1.281 113 A CA -0.599 51.390 52.037 -0.082 0.000 0.775 113 A CB 0.097 19.061 19.000 -0.060 0.000 1.122 113 A HN 0.725 nan 8.150 nan 0.000 0.470 114 A N 1.603 124.326 122.820 -0.162 0.000 2.371 114 A HA 0.822 5.142 4.320 0.000 0.000 0.311 114 A C 0.405 177.950 177.584 -0.066 0.000 1.068 114 A CA -0.048 51.856 52.037 -0.221 0.000 0.744 114 A CB 0.926 19.578 19.000 -0.579 0.000 1.239 114 A HN 2.219 nan 8.150 nan 0.000 0.435 115 A N 1.888 124.676 122.820 -0.053 0.000 2.580 115 A HA 0.381 4.701 4.320 0.000 0.000 0.244 115 A C 0.582 178.219 177.584 0.089 0.000 1.045 115 A CA 1.339 53.305 52.037 -0.119 0.000 0.761 115 A CB -1.023 17.877 19.000 -0.168 0.000 0.962 115 A HN 1.748 nan 8.150 nan 0.000 0.512 116 H N -0.760 118.395 119.070 0.140 0.000 2.936 116 H HA -0.167 4.390 4.556 0.000 0.000 0.276 116 H C -0.675 174.675 175.328 0.037 0.000 1.216 116 H CA 1.312 57.416 56.048 0.093 0.000 1.132 116 H CB -2.120 27.670 29.762 0.047 0.000 1.303 116 H HN 0.896 nan 8.280 nan 0.000 0.370 117 H N -0.121 118.980 119.070 0.051 0.000 2.539 117 H HA 0.530 5.086 4.556 0.000 0.000 0.332 117 H C 0.258 175.581 175.328 -0.008 0.000 1.031 117 H CA -0.486 55.586 56.048 0.040 0.000 1.206 117 H CB 0.910 30.680 29.762 0.013 0.000 1.446 117 H HN 0.265 nan 8.280 nan 0.000 0.496 118 H N 0.000 119.119 119.070 0.081 0.000 2.539 118 H HA 0.000 4.556 4.556 0.000 0.000 0.296 118 H CA 0.000 56.076 56.048 0.046 0.000 1.023 118 H CB 0.000 29.775 29.762 0.022 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496