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 2cht_1_H DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.011 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.606 32.600 0.010 0.000 1.302 3 I N -3.236 117.343 120.570 0.015 0.000 2.545 3 I HA 0.798 nan 4.170 nan 0.000 0.292 3 I C -1.778 174.356 176.117 0.027 0.000 1.040 3 I CA -1.183 60.129 61.300 0.019 0.000 1.068 3 I CB 3.220 41.230 38.000 0.017 0.000 1.251 3 I HN -0.010 8.210 8.210 0.016 0.000 0.424 4 R N 2.845 123.366 120.500 0.034 0.000 2.725 4 R HA 0.339 nan 4.340 nan 0.000 0.277 4 R C -1.093 175.243 176.300 0.059 0.000 0.987 4 R CA -1.860 54.268 56.100 0.047 0.000 0.901 4 R CB 4.718 35.046 30.300 0.046 0.000 1.207 4 R HN 0.829 9.119 8.270 0.034 0.000 0.463 5 G N 1.067 109.913 108.800 0.077 0.000 2.420 5 G HA2 0.662 nan 3.960 nan 0.000 0.284 5 G HA3 0.662 nan 3.960 nan 0.000 0.284 5 G C -1.767 173.212 174.900 0.132 0.000 1.177 5 G CA -1.009 44.144 45.100 0.088 0.000 0.841 5 G HN 0.284 8.622 8.290 0.079 0.000 0.527 6 I N 0.075 120.716 120.570 0.118 0.000 2.498 6 I HA 0.369 nan 4.170 nan 0.000 0.290 6 I C -1.372 174.837 176.117 0.154 0.000 1.032 6 I CA -0.797 60.590 61.300 0.144 0.000 1.073 6 I CB 2.854 40.876 38.000 0.038 0.000 1.251 6 I HN 0.421 8.573 8.210 0.091 0.113 0.426 7 R N 4.752 125.419 120.500 0.278 0.000 2.637 7 R HA 0.794 nan 4.340 nan 0.000 0.291 7 R C -1.189 175.062 176.300 -0.081 0.000 0.963 7 R CA -2.559 53.591 56.100 0.084 0.000 0.901 7 R CB 3.303 33.630 30.300 0.045 0.000 1.160 7 R HN 0.660 9.280 8.270 0.583 0.000 0.457 8 G N -0.588 108.094 108.800 -0.197 0.000 2.672 8 G HA2 0.830 nan 3.960 nan 0.000 0.292 8 G HA3 0.830 nan 3.960 nan 0.000 0.292 8 G C -3.108 171.593 174.900 -0.331 0.000 1.375 8 G CA -0.654 44.215 45.100 -0.386 0.000 0.890 8 G HN -0.057 8.163 8.290 -0.116 0.000 0.476 9 A N -1.263 121.341 122.820 -0.359 0.000 2.574 9 A HA 0.966 nan 4.320 nan 0.000 0.297 9 A C -2.635 174.931 177.584 -0.031 0.000 1.062 9 A CA -0.650 51.336 52.037 -0.086 0.000 0.686 9 A CB 3.205 22.280 19.000 0.126 0.000 1.285 9 A HN 0.444 8.286 8.150 -0.514 0.000 0.403 10 T N -0.564 113.990 114.554 0.000 0.000 2.762 10 T HA 0.594 nan 4.350 nan 0.000 0.301 10 T C -2.594 172.113 174.700 0.012 0.000 1.299 10 T CA -1.148 60.957 62.100 0.008 0.000 1.005 10 T CB 2.961 71.817 68.868 -0.021 0.000 1.377 10 T HN 0.330 8.570 8.240 0.001 0.000 0.504 11 T N -2.256 112.303 114.554 0.008 0.000 2.893 11 T HA 0.794 nan 4.350 nan 0.000 0.293 11 T C -0.974 173.723 174.700 -0.006 0.000 1.027 11 T CA -2.034 60.068 62.100 0.003 0.000 0.988 11 T CB 2.542 71.416 68.868 0.010 0.000 1.043 11 T HN -0.195 8.048 8.240 0.006 0.000 0.461 12 V N -4.282 115.625 119.914 -0.011 0.000 2.713 12 V HA 0.507 nan 4.120 nan 0.000 0.307 12 V C -0.417 175.670 176.094 -0.011 0.000 1.052 12 V CA -2.882 59.410 62.300 -0.014 0.000 0.967 12 V CB 1.564 33.374 31.823 -0.021 0.000 1.019 12 V HN 0.661 8.843 8.190 -0.013 0.000 0.459 13 E N 5.134 125.328 120.200 -0.010 0.000 2.051 13 E HA -0.165 nan 4.350 nan 0.000 0.189 13 E C -0.822 175.774 176.600 -0.007 0.000 0.979 13 E CA 1.162 57.557 56.400 -0.007 0.000 0.803 13 E CB 0.788 30.484 29.700 -0.007 0.000 0.761 13 E HN 0.207 8.753 8.360 -0.011 -0.193 0.451 14 R N -2.630 117.865 120.500 -0.009 0.000 2.686 14 R HA 0.204 nan 4.340 nan 0.000 0.283 14 R C -2.103 174.190 176.300 -0.011 0.000 0.978 14 R CA -2.074 54.022 56.100 -0.007 0.000 0.897 14 R CB 2.514 32.811 30.300 -0.006 0.000 1.192 14 R HN -0.743 7.520 8.270 -0.011 0.000 0.457 15 D N 2.668 123.063 120.400 -0.008 0.000 2.441 15 D HA -0.108 nan 4.640 nan 0.000 0.243 15 D C -1.361 174.933 176.300 -0.012 0.000 1.257 15 D CA 0.382 54.373 54.000 -0.014 0.000 1.027 15 D CB -0.721 40.078 40.800 -0.003 0.000 1.084 15 D HN 0.129 8.497 8.370 -0.002 0.000 0.514 16 T N 5.989 120.533 114.554 -0.017 0.000 2.956 16 T HA 0.213 nan 4.350 nan 0.000 0.312 16 T C -0.231 174.458 174.700 -0.019 0.000 1.151 16 T CA -1.041 61.050 62.100 -0.015 0.000 1.024 16 T CB 2.588 71.450 68.868 -0.011 0.000 1.140 16 T HN -0.346 7.860 8.240 -0.020 0.022 0.473 17 E N 6.713 126.902 120.200 -0.019 0.000 2.108 17 E HA -0.504 nan 4.350 nan 0.000 0.203 17 E C 0.754 177.346 176.600 -0.014 0.000 1.022 17 E CA 4.258 60.648 56.400 -0.016 0.000 0.823 17 E CB -0.123 29.570 29.700 -0.011 0.000 0.744 17 E HN 0.610 8.960 8.360 -0.017 0.000 0.456 18 E N -1.480 118.713 120.200 -0.012 0.000 2.086 18 E HA -0.357 nan 4.350 nan 0.000 0.200 18 E C 2.441 179.032 176.600 -0.015 0.000 1.012 18 E CA 3.042 59.435 56.400 -0.012 0.000 0.812 18 E CB -0.308 29.386 29.700 -0.010 0.000 0.743 18 E HN -0.002 8.352 8.360 -0.011 0.000 0.453 19 E N -0.576 119.614 120.200 -0.016 0.000 2.033 19 E HA -0.162 nan 4.350 nan 0.000 0.189 19 E C 2.349 178.937 176.600 -0.021 0.000 0.979 19 E CA 2.128 58.518 56.400 -0.017 0.000 0.802 19 E CB -0.172 29.518 29.700 -0.016 0.000 0.763 19 E HN -0.540 7.671 8.360 -0.015 0.140 0.449 20 I N 0.404 120.961 120.570 -0.023 0.000 2.069 20 I HA -0.567 nan 4.170 nan 0.000 0.237 20 I C 2.000 178.102 176.117 -0.025 0.000 1.053 20 I CA 4.521 65.805 61.300 -0.026 0.000 1.311 20 I CB -0.050 37.932 38.000 -0.030 0.000 1.030 20 I HN 0.081 8.277 8.210 -0.023 0.000 0.398 21 L N -3.097 118.113 121.223 -0.021 0.000 2.079 21 L HA -0.483 nan 4.340 nan 0.000 0.210 21 L C 2.192 179.043 176.870 -0.031 0.000 1.081 21 L CA 3.165 57.991 54.840 -0.023 0.000 0.752 21 L CB -0.832 41.218 42.059 -0.016 0.000 0.896 21 L HN -0.292 7.927 8.230 -0.018 0.000 0.433 22 Q N -0.610 119.173 119.800 -0.028 0.000 2.079 22 Q HA -0.335 nan 4.340 nan 0.000 0.200 22 Q C 2.542 178.521 176.000 -0.036 0.000 0.974 22 Q CA 3.384 59.168 55.803 -0.031 0.000 0.840 22 Q CB -0.194 28.529 28.738 -0.024 0.000 0.898 22 Q HN -0.499 7.756 8.270 -0.024 0.000 0.430 23 K N -1.255 119.126 120.400 -0.033 0.000 2.103 23 K HA -0.167 nan 4.320 nan 0.000 0.204 23 K C 2.621 179.194 176.600 -0.045 0.000 1.052 23 K CA 2.380 58.647 56.287 -0.034 0.000 0.945 23 K CB -0.391 32.093 32.500 -0.027 0.000 0.722 23 K HN 0.016 8.249 8.250 -0.029 0.000 0.443 24 T N 3.186 117.712 114.554 -0.047 0.000 2.732 24 T HA -0.204 nan 4.350 nan 0.000 0.261 24 T C 1.501 176.152 174.700 -0.082 0.000 1.040 24 T CA 5.144 67.210 62.100 -0.057 0.000 1.145 24 T CB -0.485 68.356 68.868 -0.044 0.000 0.866 24 T HN 0.442 8.543 8.240 -0.040 0.115 0.427 25 K N 1.104 121.454 120.400 -0.082 0.000 2.097 25 K HA -0.446 nan 4.320 nan 0.000 0.206 25 K C 1.953 178.486 176.600 -0.112 0.000 1.049 25 K CA 3.517 59.739 56.287 -0.109 0.000 0.933 25 K CB -0.285 32.161 32.500 -0.089 0.000 0.717 25 K HN -0.024 8.187 8.250 -0.065 0.000 0.442 26 Q N -1.005 118.745 119.800 -0.084 0.000 2.020 26 Q HA -0.354 nan 4.340 nan 0.000 0.202 26 Q C 2.524 178.471 176.000 -0.088 0.000 0.982 26 Q CA 2.986 58.743 55.803 -0.077 0.000 0.838 26 Q CB -0.010 28.695 28.738 -0.055 0.000 0.899 26 Q HN -0.649 7.580 8.270 -0.070 0.000 0.423 27 L N 0.034 121.204 121.223 -0.088 0.000 2.042 27 L HA -0.316 nan 4.340 nan 0.000 0.210 27 L C 1.674 178.469 176.870 -0.126 0.000 1.076 27 L CA 3.185 57.967 54.840 -0.097 0.000 0.749 27 L CB -0.279 41.724 42.059 -0.092 0.000 0.893 27 L HN -0.442 7.741 8.230 -0.078 0.000 0.432 28 L N -2.370 118.760 121.223 -0.156 0.000 2.083 28 L HA -0.528 nan 4.340 nan 0.000 0.209 28 L C 2.134 178.859 176.870 -0.241 0.000 1.083 28 L CA 3.558 58.264 54.840 -0.223 0.000 0.752 28 L CB -0.657 41.222 42.059 -0.299 0.000 0.899 28 L HN 0.073 8.216 8.230 -0.144 0.000 0.433 29 E N -0.673 119.405 120.200 -0.203 0.000 2.110 29 E HA -0.398 nan 4.350 nan 0.000 0.193 29 E C 2.507 179.036 176.600 -0.118 0.000 0.988 29 E CA 3.400 59.699 56.400 -0.168 0.000 0.804 29 E CB -0.393 29.229 29.700 -0.129 0.000 0.745 29 E HN -0.100 8.151 8.360 -0.182 0.000 0.458 30 K N -0.249 120.093 120.400 -0.098 0.000 2.217 30 K HA -0.150 nan 4.320 nan 0.000 0.202 30 K C 2.378 178.937 176.600 -0.069 0.000 1.051 30 K CA 1.888 58.133 56.287 -0.071 0.000 0.952 30 K CB -0.486 31.979 32.500 -0.059 0.000 0.736 30 K HN -0.392 7.797 8.250 -0.102 0.000 0.453 31 I N 0.531 121.049 120.570 -0.087 0.000 2.233 31 I HA -0.472 nan 4.170 nan 0.000 0.243 31 I C 1.646 177.740 176.117 -0.038 0.000 1.093 31 I CA 4.232 65.491 61.300 -0.068 0.000 1.380 31 I CB 0.118 38.070 38.000 -0.080 0.000 1.067 31 I HN -0.273 7.778 8.210 -0.108 0.093 0.413 32 I N -0.360 120.173 120.570 -0.061 0.000 2.163 32 I HA -0.692 nan 4.170 nan 0.000 0.243 32 I C 1.666 177.764 176.117 -0.032 0.000 1.085 32 I CA 4.770 66.067 61.300 -0.006 0.000 1.347 32 I CB -0.358 37.615 38.000 -0.045 0.000 1.044 32 I HN 0.160 8.298 8.210 -0.120 0.000 0.408 33 E N -0.476 119.681 120.200 -0.071 0.000 2.033 33 E HA -0.494 nan 4.350 nan 0.000 0.199 33 E C 2.488 179.045 176.600 -0.073 0.000 1.011 33 E CA 3.570 59.910 56.400 -0.099 0.000 0.815 33 E CB -0.112 29.546 29.700 -0.071 0.000 0.755 33 E HN -0.046 8.161 8.360 -0.077 0.107 0.451 34 E N -2.845 117.350 120.200 -0.008 0.000 2.031 34 E HA -0.264 nan 4.350 nan 0.000 0.193 34 E C 2.977 179.670 176.600 0.156 0.000 0.994 34 E CA 2.443 58.874 56.400 0.053 0.000 0.800 34 E CB -0.251 29.459 29.700 0.017 0.000 0.752 34 E HN -0.360 7.986 8.360 -0.023 0.000 0.447 35 N N -2.833 115.934 118.700 0.112 0.000 2.398 35 N HA -0.033 nan 4.740 nan 0.000 0.188 35 N C 0.015 175.678 175.510 0.256 0.000 1.122 35 N CA 0.368 53.502 53.050 0.139 0.000 0.866 35 N CB 0.611 39.129 38.487 0.053 0.000 0.970 35 N HN -0.193 8.219 8.380 0.053 0.000 0.462 36 H N -3.153 115.936 119.070 0.031 0.000 2.819 36 H HA -0.290 nan 4.556 nan 0.000 0.323 36 H C -1.247 174.125 175.328 0.072 0.000 1.243 36 H CA 0.965 57.041 56.048 0.046 0.000 1.163 36 H CB -3.050 26.729 29.762 0.028 0.000 1.493 36 H HN 0.257 8.567 8.280 0.127 0.046 0.434 37 T N 1.664 116.329 114.554 0.185 0.000 2.729 37 T HA 0.057 nan 4.350 nan 0.000 0.296 37 T C -0.682 174.147 174.700 0.216 0.000 0.928 37 T CA 0.342 62.572 62.100 0.216 0.000 1.045 37 T CB 0.139 69.193 68.868 0.310 0.000 0.902 37 T HN -0.529 7.802 8.240 0.153 0.000 0.500 38 K N 6.459 126.906 120.400 0.078 0.000 2.258 38 K HA 0.437 nan 4.320 nan 0.000 0.284 38 K C 0.211 176.667 176.600 -0.241 0.000 1.051 38 K CA -2.991 53.279 56.287 -0.029 0.000 0.923 38 K CB 0.036 32.521 32.500 -0.026 0.000 1.046 38 K HN -0.385 8.049 8.250 0.071 -0.141 0.474 39 P HA -0.166 nan 4.420 nan 0.000 0.223 39 P C 0.438 177.409 177.300 -0.548 0.000 1.144 39 P CA 2.072 64.505 63.100 -1.112 0.000 0.783 39 P CB 0.102 30.883 31.700 -1.532 0.000 0.771 40 E N -3.468 116.552 120.200 -0.300 0.000 2.465 40 E HA -0.042 nan 4.350 nan 0.000 0.191 40 E C 0.152 176.681 176.600 -0.118 0.000 1.053 40 E CA 0.673 56.969 56.400 -0.173 0.000 0.869 40 E CB -1.518 28.109 29.700 -0.121 0.000 0.977 40 E HN 0.364 8.509 8.360 -0.263 0.057 0.483 41 D N 0.423 120.752 120.400 -0.119 0.000 2.350 41 D HA 0.136 nan 4.640 nan 0.000 0.213 41 D C -1.226 175.048 176.300 -0.044 0.000 1.031 41 D CA 0.645 54.610 54.000 -0.058 0.000 0.861 41 D CB 0.601 41.386 40.800 -0.026 0.000 0.926 41 D HN 0.246 8.334 8.370 -0.171 0.179 0.520 42 V N 0.839 120.705 119.914 -0.079 0.000 2.320 42 V HA 0.114 nan 4.120 nan 0.000 0.265 42 V C 0.608 176.697 176.094 -0.008 0.000 1.048 42 V CA -0.109 62.177 62.300 -0.024 0.000 0.865 42 V CB -0.606 31.200 31.823 -0.029 0.000 1.043 42 V HN -0.749 7.284 8.190 -0.143 0.071 0.474 43 V N 8.220 128.141 119.914 0.010 0.000 2.250 43 V HA -0.259 nan 4.120 nan 0.000 0.250 43 V C 0.152 176.260 176.094 0.024 0.000 1.060 43 V CA 2.398 64.705 62.300 0.013 0.000 1.030 43 V CB 0.101 31.935 31.823 0.019 0.000 0.643 43 V HN 0.579 8.779 8.190 0.017 0.000 0.445 44 Q N -8.674 111.152 119.800 0.043 0.000 2.943 44 Q HA 0.323 nan 4.340 nan 0.000 0.305 44 Q C -2.688 173.356 176.000 0.073 0.000 0.873 44 Q CA -0.735 55.100 55.803 0.054 0.000 0.773 44 Q CB 2.871 31.631 28.738 0.038 0.000 1.501 44 Q HN -0.747 7.554 8.270 0.051 0.000 0.442 45 M N -0.357 119.287 119.600 0.073 0.000 2.446 45 M HA 0.710 nan 4.480 nan 0.000 0.294 45 M C -2.677 173.651 176.300 0.047 0.000 1.158 45 M CA -0.659 54.685 55.300 0.072 0.000 0.899 45 M CB 4.386 37.049 32.600 0.105 0.000 1.687 45 M HN 0.362 8.691 8.290 0.064 0.000 0.455 46 L N 2.694 123.940 121.223 0.038 0.000 2.365 46 L HA 0.857 nan 4.340 nan 0.000 0.273 46 L C -1.902 174.984 176.870 0.026 0.000 1.000 46 L CA -0.956 53.901 54.840 0.029 0.000 0.819 46 L CB 3.396 45.471 42.059 0.027 0.000 1.284 46 L HN 0.769 8.911 8.230 0.039 0.112 0.418 47 L N 2.283 123.523 121.223 0.028 0.000 2.401 47 L HA 0.711 nan 4.340 nan 0.000 0.266 47 L C -1.876 175.014 176.870 0.034 0.000 0.991 47 L CA -0.654 54.201 54.840 0.025 0.000 0.818 47 L CB 3.199 45.273 42.059 0.026 0.000 1.321 47 L HN 0.763 9.012 8.230 0.031 0.000 0.413 48 S N 0.662 116.376 115.700 0.023 0.000 2.548 48 S HA 0.779 nan 4.470 nan 0.000 0.286 48 S C -1.947 172.657 174.600 0.007 0.000 1.098 48 S CA -1.729 56.485 58.200 0.023 0.000 0.930 48 S CB 3.072 66.284 63.200 0.020 0.000 1.070 48 S HN 0.821 9.140 8.310 0.014 0.000 0.480 49 A N 0.270 123.087 122.820 -0.005 0.000 2.365 49 A HA 0.819 nan 4.320 nan 0.000 0.318 49 A C -0.938 176.618 177.584 -0.047 0.000 1.091 49 A CA -1.746 50.269 52.037 -0.036 0.000 0.763 49 A CB 2.615 21.574 19.000 -0.068 0.000 1.248 49 A HN -0.058 8.093 8.150 0.001 0.000 0.442 50 T N -0.916 113.609 114.554 -0.048 0.000 2.856 50 T HA 0.254 nan 4.350 nan 0.000 0.306 50 T C -0.338 174.313 174.700 -0.081 0.000 1.062 50 T CA -1.705 60.369 62.100 -0.043 0.000 1.083 50 T CB -1.247 67.604 68.868 -0.027 0.000 0.984 50 T HN 0.418 8.632 8.240 -0.044 0.000 0.542 51 P HA -0.118 nan 4.420 nan 0.000 0.234 51 P C -0.476 176.774 177.300 -0.083 0.000 1.162 51 P CA 1.928 64.995 63.100 -0.056 0.000 0.759 51 P CB -0.504 31.203 31.700 0.013 0.000 0.813 52 D N -2.758 117.586 120.400 -0.094 0.000 2.271 52 D HA -0.180 nan 4.640 nan 0.000 0.206 52 D C 0.110 176.273 176.300 -0.229 0.000 0.967 52 D CA 0.994 54.968 54.000 -0.044 0.000 0.867 52 D CB -0.329 40.467 40.800 -0.007 0.000 0.960 52 D HN -0.168 8.055 8.370 -0.088 0.093 0.509 53 L N 0.538 121.546 121.223 -0.358 0.000 2.313 53 L HA -0.021 nan 4.340 nan 0.000 0.282 53 L C -0.032 176.449 176.870 -0.649 0.000 1.092 53 L CA 0.628 55.259 54.840 -0.348 0.000 0.831 53 L CB 0.293 42.233 42.059 -0.198 0.000 1.159 53 L HN -0.324 7.727 8.230 -0.298 0.000 0.442 54 H N 4.435 123.452 119.070 -0.089 0.000 3.360 54 H HA 0.136 nan 4.556 nan 0.000 0.262 54 H C 0.257 175.491 175.328 -0.155 0.000 1.149 54 H CA 0.268 56.240 56.048 -0.127 0.000 1.181 54 H CB 1.087 30.794 29.762 -0.092 0.000 1.564 54 H HN 0.451 9.103 8.280 -0.123 -0.446 0.565 55 A N 1.043 123.824 122.820 -0.064 0.000 1.841 55 A HA -0.151 nan 4.320 nan 0.000 0.214 55 A C -0.968 176.552 177.584 -0.107 0.000 1.195 55 A CA 2.215 54.214 52.037 -0.062 0.000 0.611 55 A CB 0.642 19.616 19.000 -0.042 0.000 0.835 55 A HN -0.293 8.020 8.150 -0.084 -0.213 0.443 56 V N -3.760 116.078 119.914 -0.128 0.000 2.971 56 V HA 0.207 nan 4.120 nan 0.000 0.309 56 V C -1.966 174.060 176.094 -0.114 0.000 1.130 56 V CA -1.452 60.786 62.300 -0.103 0.000 0.964 56 V CB 2.452 34.262 31.823 -0.022 0.000 1.029 56 V HN -0.656 7.458 8.190 -0.127 0.000 0.427 57 F N 5.137 125.084 119.950 -0.006 0.000 2.519 57 F HA 0.243 nan 4.527 nan 0.000 0.375 57 F C -0.132 175.659 175.800 -0.016 0.000 1.084 57 F CA -2.288 55.706 58.000 -0.010 0.000 1.147 57 F CB -0.475 38.523 39.000 -0.003 0.000 1.088 57 F HN -0.039 8.334 8.300 0.122 0.000 0.555 58 P HA -0.315 nan 4.420 nan 0.000 0.218 58 P C 0.354 177.690 177.300 0.060 0.000 1.146 58 P CA 2.155 65.293 63.100 0.064 0.000 0.813 58 P CB -0.233 31.486 31.700 0.032 0.000 0.778 59 A N -1.769 121.105 122.820 0.090 0.000 1.971 59 A HA -0.368 nan 4.320 nan 0.000 0.222 59 A C 2.025 179.631 177.584 0.036 0.000 1.182 59 A CA 3.020 55.086 52.037 0.050 0.000 0.649 59 A CB -0.895 18.123 19.000 0.030 0.000 0.818 59 A HN -0.414 7.795 8.150 0.139 0.025 0.458 60 K N -1.210 119.226 120.400 0.060 0.000 2.160 60 K HA -0.325 nan 4.320 nan 0.000 0.206 60 K C 2.190 178.797 176.600 0.011 0.000 1.047 60 K CA 2.697 59.009 56.287 0.041 0.000 0.930 60 K CB -0.079 32.461 32.500 0.066 0.000 0.720 60 K HN 0.048 8.337 8.250 0.107 0.025 0.450 61 A N -1.723 121.095 122.820 -0.003 0.000 2.121 61 A HA -0.105 nan 4.320 nan 0.000 0.218 61 A C 2.473 180.021 177.584 -0.059 0.000 1.154 61 A CA 2.520 54.537 52.037 -0.034 0.000 0.679 61 A CB -0.543 18.428 19.000 -0.048 0.000 0.795 61 A HN -0.271 7.858 8.150 0.007 0.025 0.458 62 V N -0.901 118.985 119.914 -0.046 0.000 2.626 62 V HA -0.378 nan 4.120 nan 0.000 0.252 62 V C 2.231 178.326 176.094 0.001 0.000 1.067 62 V CA 3.366 65.637 62.300 -0.049 0.000 1.081 62 V CB -1.071 30.764 31.823 0.019 0.000 0.686 62 V HN -0.144 7.886 8.190 -0.022 0.146 0.468 63 R N -1.324 119.177 120.500 0.001 0.000 2.117 63 R HA -0.313 nan 4.340 nan 0.000 0.243 63 R C 1.113 177.410 176.300 -0.004 0.000 1.143 63 R CA 3.013 59.113 56.100 0.001 0.000 0.968 63 R CB -0.308 29.988 30.300 -0.006 0.000 0.863 63 R HN -0.441 7.704 8.270 -0.002 0.123 0.444 64 E N -4.216 115.971 120.200 -0.022 0.000 2.418 64 E HA -0.161 nan 4.350 nan 0.000 0.197 64 E C 0.010 176.592 176.600 -0.031 0.000 1.026 64 E CA 0.545 56.929 56.400 -0.027 0.000 0.862 64 E CB 0.210 29.887 29.700 -0.040 0.000 0.799 64 E HN -0.605 7.593 8.360 -0.031 0.143 0.518 65 L N 0.062 121.259 121.223 -0.044 0.000 2.276 65 L HA 0.171 nan 4.340 nan 0.000 0.286 65 L C -0.157 176.797 176.870 0.140 0.000 1.061 65 L CA -0.905 53.901 54.840 -0.057 0.000 0.807 65 L CB 0.714 42.550 42.059 -0.372 0.000 1.177 65 L HN -0.716 7.323 8.230 -0.031 0.173 0.429 66 S N 4.183 119.970 115.700 0.146 0.000 2.516 66 S HA -0.094 nan 4.470 nan 0.000 0.282 66 S C 0.382 175.148 174.600 0.275 0.000 1.286 66 S CA 2.251 60.547 58.200 0.160 0.000 1.066 66 S CB 0.165 63.422 63.200 0.095 0.000 0.884 66 S HN 0.557 8.921 8.310 0.089 0.000 0.491 67 G N 4.095 112.995 108.800 0.166 0.000 2.284 67 G HA2 -0.279 nan 3.960 nan 0.000 0.216 67 G HA3 -0.279 nan 3.960 nan 0.000 0.216 67 G C 0.862 175.733 174.900 -0.048 0.000 1.009 67 G CA 0.029 45.159 45.100 0.051 0.000 0.625 67 G HN 0.202 8.557 8.290 0.108 0.000 0.501 68 W N 1.307 122.584 121.300 -0.038 0.000 3.310 68 W HA -0.041 nan 4.660 nan 0.000 0.259 68 W C 0.910 177.370 176.519 -0.099 0.000 1.324 68 W CA 0.035 57.356 57.345 -0.040 0.000 1.636 68 W CB -0.586 28.855 29.460 -0.032 0.000 1.104 68 W HN -0.377 8.049 8.180 0.534 0.075 0.722 69 Q N 0.258 120.007 119.800 -0.086 0.000 2.234 69 Q HA -0.335 nan 4.340 nan 0.000 0.206 69 Q C 0.606 176.340 176.000 -0.443 0.000 0.980 69 Q CA 2.790 58.398 55.803 -0.324 0.000 0.869 69 Q CB -0.406 27.997 28.738 -0.557 0.000 0.912 69 Q HN 0.138 8.261 8.270 -0.079 0.099 0.436 70 Y N -5.256 115.042 120.300 -0.003 0.000 2.467 70 Y HA 0.070 nan 4.550 nan 0.000 0.250 70 Y C -0.456 175.432 175.900 -0.020 0.000 1.155 70 Y CA -0.500 57.588 58.100 -0.019 0.000 1.249 70 Y CB 0.935 39.368 38.460 -0.044 0.000 1.146 70 Y HN -0.450 7.711 8.280 -0.134 0.039 0.524 71 V N 3.920 123.884 119.914 0.083 0.000 2.529 71 V HA 0.043 nan 4.120 nan 0.000 0.292 71 V C -1.408 174.738 176.094 0.087 0.000 1.028 71 V CA -1.626 60.720 62.300 0.076 0.000 1.074 71 V CB -0.684 31.226 31.823 0.144 0.000 0.958 71 V HN -0.557 7.611 8.190 0.058 0.056 0.481 72 P HA 0.182 nan 4.420 nan 0.000 0.282 72 P C -1.804 175.528 177.300 0.054 0.000 1.262 72 P CA -0.170 62.960 63.100 0.049 0.000 0.773 72 P CB 0.284 32.005 31.700 0.035 0.000 0.879 73 V N -4.799 115.137 119.914 0.037 0.000 2.789 73 V HA 0.672 nan 4.120 nan 0.000 0.311 73 V C -1.364 174.729 176.094 -0.002 0.000 1.073 73 V CA -2.460 59.859 62.300 0.032 0.000 0.921 73 V CB 2.879 34.726 31.823 0.040 0.000 1.009 73 V HN 0.025 8.228 8.190 0.022 0.000 0.426 74 T N 4.280 118.833 114.554 -0.003 0.000 2.883 74 T HA 0.450 nan 4.350 nan 0.000 0.301 74 T C -2.221 172.479 174.700 -0.001 0.000 1.158 74 T CA -0.674 61.408 62.100 -0.028 0.000 1.007 74 T CB 2.663 71.514 68.868 -0.029 0.000 1.186 74 T HN 0.281 8.529 8.240 0.013 0.000 0.499 75 C N 3.171 122.472 119.300 0.002 0.000 2.595 75 C HA 0.898 nan 4.460 nan 0.000 0.338 75 C C -1.061 173.969 174.990 0.066 0.000 1.219 75 C CA -1.696 57.358 59.018 0.060 0.000 1.811 75 C CB 2.564 30.398 27.740 0.156 0.000 2.313 75 C HN 0.353 8.563 8.230 -0.034 0.000 0.499 76 M N -1.477 118.164 119.600 0.070 0.000 2.622 76 M HA 0.425 nan 4.480 nan 0.000 0.276 76 M C -2.544 173.788 176.300 0.053 0.000 1.265 76 M CA -1.002 54.332 55.300 0.058 0.000 0.850 76 M CB 2.658 35.281 32.600 0.038 0.000 1.720 76 M HN 0.868 9.199 8.290 0.069 0.000 0.465 77 Q N 0.721 120.547 119.800 0.044 0.000 2.314 77 Q HA 0.210 nan 4.340 nan 0.000 0.259 77 Q C -1.063 174.949 176.000 0.020 0.000 0.951 77 Q CA -0.811 55.008 55.803 0.027 0.000 0.909 77 Q CB 1.949 30.705 28.738 0.030 0.000 1.236 77 Q HN -0.047 8.250 8.270 0.045 0.000 0.444 78 E N 7.924 128.130 120.200 0.011 0.000 2.422 78 E HA -0.180 nan 4.350 nan 0.000 0.260 78 E C -0.954 175.652 176.600 0.011 0.000 1.108 78 E CA 0.136 56.543 56.400 0.011 0.000 0.943 78 E CB 0.889 30.593 29.700 0.006 0.000 0.961 78 E HN -0.228 8.134 8.360 0.004 0.000 0.443 79 M N 0.254 119.861 119.600 0.012 0.000 2.247 79 M HA 0.098 nan 4.480 nan 0.000 0.326 79 M C -0.378 175.927 176.300 0.009 0.000 1.134 79 M CA -0.045 55.262 55.300 0.012 0.000 1.136 79 M CB 0.803 33.410 32.600 0.011 0.000 1.454 79 M HN -0.031 8.266 8.290 0.012 0.000 0.467 80 D N 1.622 122.028 120.400 0.010 0.000 2.422 80 D HA 0.060 nan 4.640 nan 0.000 0.227 80 D C -0.672 175.633 176.300 0.008 0.000 1.190 80 D CA -0.258 53.748 54.000 0.009 0.000 0.905 80 D CB -0.328 40.479 40.800 0.012 0.000 1.034 80 D HN 0.096 8.473 8.370 0.012 0.000 0.507 81 V N 5.083 125.000 119.914 0.006 0.000 2.427 81 V HA 0.152 nan 4.120 nan 0.000 0.286 81 V C 0.216 176.312 176.094 0.003 0.000 1.034 81 V CA -0.856 61.447 62.300 0.004 0.000 0.893 81 V CB 2.501 34.326 31.823 0.004 0.000 0.982 81 V HN -0.175 8.018 8.190 0.006 0.000 0.452 82 T N 7.838 122.394 114.554 0.003 0.000 2.792 82 T HA -0.104 nan 4.350 nan 0.000 0.286 82 T C 0.807 175.507 174.700 0.000 0.000 0.970 82 T CA 2.184 64.285 62.100 0.002 0.000 1.187 82 T CB -0.576 68.293 68.868 0.001 0.000 0.915 82 T HN 0.560 8.802 8.240 0.003 0.000 0.529 83 G N 5.447 114.247 108.800 0.000 0.000 2.159 83 G HA2 -0.238 nan 3.960 nan 0.000 0.227 83 G HA3 -0.238 nan 3.960 nan 0.000 0.227 83 G C 0.079 174.978 174.900 -0.001 0.000 0.986 83 G CA -0.564 44.535 45.100 -0.001 0.000 0.651 83 G HN 0.114 8.404 8.290 0.001 0.000 0.523 84 G N -0.188 108.612 108.800 0.001 0.000 2.614 84 G HA2 -0.160 nan 3.960 nan 0.000 0.239 84 G HA3 -0.160 nan 3.960 nan 0.000 0.239 84 G C -1.367 173.535 174.900 0.002 0.000 1.240 84 G CA -0.404 44.697 45.100 0.002 0.000 0.842 84 G HN -0.250 7.989 8.290 0.001 0.052 0.584 85 L N 0.018 121.244 121.223 0.004 0.000 2.360 85 L HA 0.024 nan 4.340 nan 0.000 0.276 85 L C -0.711 176.162 176.870 0.004 0.000 1.121 85 L CA 0.286 55.130 54.840 0.006 0.000 0.845 85 L CB 1.066 43.132 42.059 0.013 0.000 1.143 85 L HN -0.100 8.134 8.230 0.006 0.000 0.452 86 K N 3.935 124.336 120.400 0.002 0.000 2.118 86 K HA 0.097 nan 4.320 nan 0.000 0.264 86 K C -0.364 176.233 176.600 -0.005 0.000 1.000 86 K CA -1.227 55.058 56.287 -0.002 0.000 0.929 86 K CB 0.528 33.028 32.500 -0.001 0.000 1.021 86 K HN 0.087 8.338 8.250 0.002 0.000 0.463 87 K N -2.682 117.710 120.400 -0.014 0.000 3.150 87 K HA -0.475 nan 4.320 nan 0.000 0.267 87 K C -1.055 175.534 176.600 -0.017 0.000 1.028 87 K CA 0.675 56.949 56.287 -0.022 0.000 0.753 87 K CB -2.323 30.168 32.500 -0.015 0.000 1.288 87 K HN 0.313 9.003 8.250 -0.018 -0.450 0.473 88 C N -2.661 116.631 119.300 -0.015 0.000 2.435 88 C HA 0.941 nan 4.460 nan 0.000 0.333 88 C C -1.452 173.532 174.990 -0.010 0.000 1.202 88 C CA -2.153 56.863 59.018 -0.003 0.000 1.830 88 C CB 2.397 30.144 27.740 0.012 0.000 2.326 88 C HN -0.424 7.793 8.230 -0.022 0.000 0.507 89 I N 4.257 124.824 120.570 -0.006 0.000 2.545 89 I HA 0.720 nan 4.170 nan 0.000 0.292 89 I C -2.043 174.069 176.117 -0.008 0.000 1.040 89 I CA -1.001 60.292 61.300 -0.011 0.000 1.068 89 I CB 3.268 41.256 38.000 -0.020 0.000 1.251 89 I HN 0.876 9.086 8.210 0.000 0.000 0.424 90 R N 3.672 124.169 120.500 -0.006 0.000 2.795 90 R HA 0.845 nan 4.340 nan 0.000 0.275 90 R C -2.530 173.762 176.300 -0.014 0.000 0.981 90 R CA -1.314 54.780 56.100 -0.010 0.000 0.917 90 R CB 4.149 34.458 30.300 0.015 0.000 1.202 90 R HN 0.697 8.966 8.270 -0.002 0.000 0.469 91 V N 1.265 121.162 119.914 -0.029 0.000 2.876 91 V HA 0.805 nan 4.120 nan 0.000 0.312 91 V C -2.469 173.625 176.094 -0.000 0.000 1.085 91 V CA -2.505 59.786 62.300 -0.015 0.000 0.945 91 V CB 4.105 35.908 31.823 -0.033 0.000 1.017 91 V HN 0.345 8.506 8.190 -0.050 0.000 0.428 92 M N 8.556 128.167 119.600 0.019 0.000 2.006 92 M HA 0.576 nan 4.480 nan 0.000 0.314 92 M C -2.342 173.985 176.300 0.045 0.000 0.926 92 M CA -1.507 53.814 55.300 0.035 0.000 0.906 92 M CB 2.007 34.627 32.600 0.034 0.000 1.422 92 M HN 0.701 8.901 8.290 0.020 0.102 0.397 93 M N 7.924 127.557 119.600 0.055 0.000 2.061 93 M HA 0.500 nan 4.480 nan 0.000 0.346 93 M C -1.741 174.606 176.300 0.078 0.000 1.112 93 M CA -1.153 54.193 55.300 0.075 0.000 1.021 93 M CB 2.416 35.068 32.600 0.087 0.000 1.530 93 M HN 0.945 9.163 8.290 0.053 0.104 0.437 94 T N 9.261 123.858 114.554 0.071 0.000 2.743 94 T HA 0.520 nan 4.350 nan 0.000 0.293 94 T C -1.422 173.312 174.700 0.057 0.000 0.945 94 T CA -0.018 62.118 62.100 0.059 0.000 1.030 94 T CB -0.179 68.717 68.868 0.047 0.000 0.912 94 T HN 0.426 8.708 8.240 0.071 0.000 0.483 95 V N 0.659 120.604 119.914 0.052 0.000 2.914 95 V HA 0.820 nan 4.120 nan 0.000 0.314 95 V C -1.968 174.142 176.094 0.027 0.000 1.084 95 V CA -3.263 59.063 62.300 0.043 0.000 0.963 95 V CB 3.301 35.160 31.823 0.060 0.000 1.025 95 V HN 1.048 9.269 8.190 0.052 0.000 0.432 96 Q N 3.502 123.311 119.800 0.015 0.000 2.304 96 Q HA 0.278 nan 4.340 nan 0.000 0.260 96 Q C -1.049 174.958 176.000 0.011 0.000 0.965 96 Q CA 0.558 56.366 55.803 0.008 0.000 0.898 96 Q CB 1.034 29.771 28.738 -0.003 0.000 1.196 96 Q HN 0.469 8.627 8.270 0.010 0.118 0.402 97 T N 6.550 121.110 114.554 0.010 0.000 2.733 97 T HA 0.281 nan 4.350 nan 0.000 0.312 97 T C -2.241 172.461 174.700 0.004 0.000 1.590 97 T CA -0.112 61.992 62.100 0.007 0.000 1.005 97 T CB 2.042 70.918 68.868 0.013 0.000 1.528 97 T HN 0.399 8.644 8.240 0.009 0.000 0.496 98 D N -0.006 120.393 120.400 -0.002 0.000 2.474 98 D HA 0.129 nan 4.640 nan 0.000 0.213 98 D C -0.759 175.538 176.300 -0.005 0.000 1.120 98 D CA -0.046 53.952 54.000 -0.004 0.000 0.836 98 D CB 0.702 41.496 40.800 -0.008 0.000 1.019 98 D HN 0.204 8.572 8.370 -0.004 0.000 0.507 99 V N 2.895 122.805 119.914 -0.007 0.000 2.585 99 V HA -0.017 nan 4.120 nan 0.000 0.296 99 V C -1.911 174.183 176.094 0.000 0.000 1.035 99 V CA -1.488 60.806 62.300 -0.010 0.000 1.084 99 V CB -0.194 31.619 31.823 -0.017 0.000 0.953 99 V HN -0.737 7.450 8.190 -0.006 0.000 0.483 100 P HA 0.141 nan 4.420 nan 0.000 0.271 100 P C 0.383 177.696 177.300 0.022 0.000 1.218 100 P CA -0.608 62.499 63.100 0.012 0.000 0.780 100 P CB 0.968 32.674 31.700 0.010 0.000 0.901 101 Q N 3.078 122.899 119.800 0.034 0.000 2.142 101 Q HA -0.495 nan 4.340 nan 0.000 0.213 101 Q C 1.641 177.685 176.000 0.073 0.000 1.004 101 Q CA 4.088 59.925 55.803 0.057 0.000 0.883 101 Q CB -0.274 28.496 28.738 0.054 0.000 0.939 101 Q HN 0.681 8.968 8.270 0.029 0.000 0.413 102 D N -5.959 114.474 120.400 0.055 0.000 2.350 102 D HA -0.189 nan 4.640 nan 0.000 0.216 102 D C 1.104 177.434 176.300 0.050 0.000 0.968 102 D CA 2.045 56.081 54.000 0.059 0.000 0.894 102 D CB -0.981 39.843 40.800 0.040 0.000 0.909 102 D HN 0.237 8.621 8.370 0.041 0.011 0.520 103 Q N -2.378 117.439 119.800 0.028 0.000 2.356 103 Q HA 0.020 nan 4.340 nan 0.000 0.205 103 Q C 0.158 176.141 176.000 -0.027 0.000 0.901 103 Q CA -0.483 55.323 55.803 0.005 0.000 0.938 103 Q CB 1.266 30.002 28.738 -0.003 0.000 1.081 103 Q HN -0.138 7.961 8.270 0.027 0.187 0.517 104 I N 0.718 121.260 120.570 -0.046 0.000 2.710 104 I HA -0.147 nan 4.170 nan 0.000 0.286 104 I C -0.952 174.960 176.117 -0.342 0.000 1.181 104 I CA 0.645 61.844 61.300 -0.168 0.000 1.430 104 I CB -0.057 37.854 38.000 -0.149 0.000 1.367 104 I HN -0.695 7.411 8.210 0.006 0.107 0.577 105 R N 6.971 127.273 120.500 -0.330 0.000 2.310 105 R HA 0.180 nan 4.340 nan 0.000 0.324 105 R C -1.592 174.510 176.300 -0.330 0.000 0.955 105 R CA -1.560 54.386 56.100 -0.258 0.000 0.830 105 R CB 1.391 31.641 30.300 -0.083 0.000 1.154 105 R HN 0.021 8.480 8.270 -0.236 -0.330 0.458 106 H N 2.007 121.098 119.070 0.034 0.000 2.467 106 H HA 0.180 nan 4.556 nan 0.000 0.331 106 H C -0.505 174.759 175.328 -0.107 0.000 1.120 106 H CA -0.308 55.724 56.048 -0.028 0.000 1.270 106 H CB 1.351 31.160 29.762 0.077 0.000 1.466 106 H HN 0.149 8.420 8.280 -0.015 0.000 0.504 107 V N 3.391 123.175 119.914 -0.217 0.000 2.513 107 V HA 0.288 nan 4.120 nan 0.000 0.299 107 V C -1.633 174.156 176.094 -0.507 0.000 1.035 107 V CA -0.753 61.422 62.300 -0.208 0.000 0.889 107 V CB 2.127 33.870 31.823 -0.132 0.000 0.988 107 V HN 0.141 8.159 8.190 -0.286 0.000 0.440 108 Y N 3.533 123.849 120.300 0.028 0.000 2.331 108 Y HA 0.552 nan 4.550 nan 0.000 0.326 108 Y C -1.116 174.788 175.900 0.008 0.000 1.020 108 Y CA -0.909 57.201 58.100 0.017 0.000 1.136 108 Y CB 2.160 40.630 38.460 0.018 0.000 1.157 108 Y HN 0.026 8.382 8.280 0.127 0.000 0.444 109 L N 1.989 123.268 121.223 0.094 0.000 2.286 109 L HA 0.501 nan 4.340 nan 0.000 0.265 109 L C 0.129 177.030 176.870 0.052 0.000 1.012 109 L CA -1.097 53.774 54.840 0.052 0.000 0.818 109 L CB 3.565 45.627 42.059 0.006 0.000 1.337 109 L HN 0.675 8.952 8.230 0.078 0.000 0.438 110 E N -1.920 118.299 120.200 0.031 0.000 3.360 110 E HA -0.480 nan 4.350 nan 0.000 0.397 110 E C 1.800 178.418 176.600 0.030 0.000 1.549 110 E CA 2.688 59.101 56.400 0.023 0.000 1.539 110 E CB -1.103 28.605 29.700 0.013 0.000 1.621 110 E HN 0.346 8.722 8.360 0.026 0.000 0.465 111 K N 0.053 120.469 120.400 0.027 0.000 2.418 111 K HA -0.060 nan 4.320 nan 0.000 0.195 111 K C 2.059 178.683 176.600 0.039 0.000 1.035 111 K CA 1.446 57.748 56.287 0.026 0.000 1.003 111 K CB 0.121 32.631 32.500 0.016 0.000 0.793 111 K HN 0.031 8.295 8.250 0.023 0.000 0.494 112 A N -0.221 122.639 122.820 0.067 0.000 2.216 112 A HA -0.015 nan 4.320 nan 0.000 0.214 112 A C 1.677 179.334 177.584 0.122 0.000 1.160 112 A CA 2.157 54.263 52.037 0.115 0.000 0.725 112 A CB -0.810 18.305 19.000 0.191 0.000 0.784 112 A HN 0.019 8.153 8.150 0.064 0.054 0.472 113 V N -5.046 114.922 119.914 0.091 0.000 2.944 113 V HA -0.307 nan 4.120 nan 0.000 0.265 113 V C 0.929 177.010 176.094 -0.021 0.000 1.125 113 V CA 3.072 65.407 62.300 0.058 0.000 1.145 113 V CB -1.187 30.663 31.823 0.045 0.000 0.725 113 V HN -0.409 7.772 8.190 0.078 0.056 0.510 114 V N -1.170 118.726 119.914 -0.030 0.000 3.590 114 V HA -0.028 nan 4.120 nan 0.000 0.265 114 V C 0.997 177.028 176.094 -0.105 0.000 1.239 114 V CA 1.574 63.839 62.300 -0.057 0.000 1.117 114 V CB 0.413 32.219 31.823 -0.028 0.000 0.818 114 V HN -0.468 7.662 8.190 -0.001 0.059 0.451 115 L N 0.412 121.551 121.223 -0.140 0.000 2.056 115 L HA -0.225 nan 4.340 nan 0.000 0.207 115 L C 0.394 177.063 176.870 -0.335 0.000 1.078 115 L CA 2.004 56.731 54.840 -0.189 0.000 0.749 115 L CB 0.645 42.627 42.059 -0.128 0.000 0.901 115 L HN -0.147 7.902 8.230 -0.101 0.121 0.433 116 R N -3.891 116.249 120.500 -0.600 0.000 2.810 116 R HA 0.274 nan 4.340 nan 0.000 0.280 116 R C -2.464 173.578 176.300 -0.430 0.000 1.517 116 R CA -2.375 53.384 56.100 -0.568 0.000 1.063 116 R CB 0.575 30.418 30.300 -0.761 0.000 1.275 116 R HN -0.446 7.413 8.270 -0.684 0.000 0.464 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 117 P CB 0.000 31.662 31.700 -0.063 0.000 0.726