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 1gd0_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 2 M N 0.033 119.700 119.600 0.112 0.000 2.386 2 M HA 0.788 5.268 4.480 0.000 0.000 0.293 2 M C -1.754 174.683 176.300 0.228 0.000 1.120 2 M CA -0.615 54.764 55.300 0.132 0.000 0.909 2 M CB 2.802 35.441 32.600 0.065 0.000 1.661 2 M HN 0.231 nan 8.290 nan 0.000 0.452 3 F N 5.155 125.131 119.950 0.043 0.000 2.493 3 F HA 0.760 5.288 4.527 0.000 0.000 0.329 3 F C -1.790 174.039 175.800 0.049 0.000 1.126 3 F CA -1.147 56.873 58.000 0.033 0.000 0.937 3 F CB 1.260 40.247 39.000 -0.022 0.000 1.146 3 F HN 0.562 nan 8.300 nan 0.000 0.442 4 I N 7.097 127.259 120.570 -0.680 0.000 2.474 4 I HA 0.497 4.667 4.170 0.000 0.000 0.294 4 I C -0.889 174.729 176.117 -0.832 0.000 1.005 4 I CA -1.076 59.894 61.300 -0.550 0.000 1.113 4 I CB 1.386 39.237 38.000 -0.247 0.000 1.289 4 I HN 0.287 nan 8.210 nan 0.000 0.436 5 V N 6.083 125.673 119.914 -0.540 0.000 2.483 5 V HA 0.419 4.539 4.120 0.000 0.000 0.297 5 V C -0.156 175.830 176.094 -0.180 0.000 1.027 5 V CA -0.739 61.374 62.300 -0.313 0.000 0.855 5 V CB 1.996 33.783 31.823 -0.060 0.000 0.995 5 V HN 0.676 nan 8.190 nan 0.000 0.424 6 N N 2.447 121.072 118.700 -0.125 0.000 2.400 6 N HA 0.614 5.354 4.740 0.000 0.000 0.288 6 N C -0.647 174.848 175.510 -0.025 0.000 1.024 6 N CA -0.181 52.817 53.050 -0.086 0.000 0.894 6 N CB 2.485 40.928 38.487 -0.073 0.000 1.173 6 N HN 0.682 nan 8.380 nan 0.000 0.487 7 T N 0.021 114.566 114.554 -0.016 0.000 2.868 7 T HA 0.186 4.536 4.350 0.000 0.000 0.306 7 T C 0.219 174.917 174.700 -0.004 0.000 1.224 7 T CA -0.699 61.401 62.100 -0.001 0.000 1.012 7 T CB 0.806 69.675 68.868 0.002 0.000 1.221 7 T HN 0.577 nan 8.240 nan 0.000 0.499 8 N N 1.953 120.652 118.700 -0.001 0.000 2.398 8 N HA 0.065 4.805 4.740 0.000 0.000 0.188 8 N C 0.463 175.966 175.510 -0.013 0.000 1.122 8 N CA -0.021 53.027 53.050 -0.003 0.000 0.866 8 N CB -0.317 38.173 38.487 0.004 0.000 0.970 8 N HN 0.313 nan 8.380 nan 0.000 0.462 9 V N 2.522 122.423 119.914 -0.022 0.000 2.763 9 V HA 0.112 4.232 4.120 0.000 0.000 0.306 9 V C -1.913 174.163 176.094 -0.030 0.000 1.059 9 V CA -0.950 61.329 62.300 -0.035 0.000 1.138 9 V CB 0.558 32.348 31.823 -0.056 0.000 0.940 9 V HN 0.159 nan 8.190 nan 0.000 0.489 10 P HA 0.156 nan 4.420 nan 0.000 0.272 10 P C 0.598 177.883 177.300 -0.025 0.000 1.223 10 P CA -0.279 62.808 63.100 -0.022 0.000 0.784 10 P CB 0.547 32.235 31.700 -0.020 0.000 0.923 11 R N 2.487 122.979 120.500 -0.012 0.000 2.105 11 R HA -0.184 4.156 4.340 0.000 0.000 0.239 11 R C 1.877 178.168 176.300 -0.016 0.000 1.135 11 R CA 1.856 57.952 56.100 -0.007 0.000 0.967 11 R CB -0.866 29.439 30.300 0.008 0.000 0.861 11 R HN 0.551 nan 8.270 nan 0.000 0.442 12 A N -0.232 122.578 122.820 -0.016 0.000 2.076 12 A HA -0.102 4.218 4.320 0.000 0.000 0.220 12 A C 1.916 179.480 177.584 -0.033 0.000 1.160 12 A CA 1.776 53.802 52.037 -0.018 0.000 0.653 12 A CB -0.194 18.797 19.000 -0.014 0.000 0.801 12 A HN 0.379 nan 8.150 nan 0.000 0.455 13 S N -0.747 114.924 115.700 -0.049 0.000 2.593 13 S HA 0.162 4.632 4.470 0.000 0.000 0.217 13 S C 0.399 174.928 174.600 -0.119 0.000 0.966 13 S CA -0.110 58.046 58.200 -0.073 0.000 0.914 13 S CB -0.034 63.122 63.200 -0.073 0.000 0.776 13 S HN 0.233 nan 8.310 nan 0.000 0.523 14 V N 5.378 125.223 119.914 -0.114 0.000 2.455 14 V HA 0.230 4.350 4.120 0.000 0.000 0.273 14 V C -1.811 174.218 176.094 -0.108 0.000 1.045 14 V CA -1.814 60.377 62.300 -0.181 0.000 0.976 14 V CB 0.459 32.224 31.823 -0.096 0.000 0.993 14 V HN 0.223 nan 8.190 nan 0.000 0.475 15 P HA 0.254 nan 4.420 nan 0.000 0.277 15 P C -0.689 176.641 177.300 0.050 0.000 1.240 15 P CA -0.637 62.444 63.100 -0.032 0.000 0.798 15 P CB 0.798 32.478 31.700 -0.034 0.000 0.979 16 D N 0.569 120.997 120.400 0.047 0.000 2.488 16 D HA 0.259 4.899 4.640 0.000 0.000 0.238 16 D C 1.612 177.968 176.300 0.094 0.000 1.138 16 D CA 1.818 55.858 54.000 0.066 0.000 0.873 16 D CB -0.060 40.767 40.800 0.044 0.000 1.183 16 D HN 0.726 nan 8.370 nan 0.000 0.458 17 G N 1.682 110.549 108.800 0.111 0.000 2.194 17 G HA2 -0.355 3.605 3.960 0.000 0.000 0.236 17 G HA3 -0.355 3.605 3.960 0.000 0.000 0.236 17 G C 0.910 175.911 174.900 0.168 0.000 0.987 17 G CA 0.181 45.348 45.100 0.111 0.000 0.635 17 G HN 0.462 nan 8.290 nan 0.000 0.520 18 F N 1.321 121.290 119.950 0.031 0.000 2.102 18 F HA 0.154 4.681 4.527 0.000 0.000 0.298 18 F C 2.572 178.403 175.800 0.051 0.000 1.105 18 F CA 2.180 60.204 58.000 0.040 0.000 1.239 18 F CB -0.399 38.627 39.000 0.045 0.000 0.991 18 F HN 0.205 nan 8.300 nan 0.000 0.474 19 L N -0.905 120.353 121.223 0.058 0.000 2.083 19 L HA -0.244 4.096 4.340 0.000 0.000 0.209 19 L C 2.472 179.302 176.870 -0.067 0.000 1.083 19 L CA 1.471 56.281 54.840 -0.049 0.000 0.752 19 L CB -0.885 41.199 42.059 0.042 0.000 0.899 19 L HN 0.073 nan 8.230 nan 0.000 0.433 20 S N -0.678 115.012 115.700 -0.016 0.000 2.383 20 S HA -0.215 4.256 4.470 0.000 0.000 0.227 20 S C 1.860 176.435 174.600 -0.043 0.000 1.026 20 S CA 1.260 59.450 58.200 -0.017 0.000 0.981 20 S CB -0.116 63.091 63.200 0.011 0.000 0.818 20 S HN 0.430 nan 8.310 nan 0.000 0.472 21 E N 1.118 121.288 120.200 -0.050 0.000 2.077 21 E HA -0.112 4.238 4.350 0.000 0.000 0.193 21 E C 1.942 178.460 176.600 -0.137 0.000 0.989 21 E CA 0.856 57.219 56.400 -0.061 0.000 0.800 21 E CB -0.151 29.543 29.700 -0.009 0.000 0.746 21 E HN 0.411 nan 8.360 nan 0.000 0.452 22 L N 0.336 121.407 121.223 -0.253 0.000 2.046 22 L HA -0.177 4.164 4.340 0.000 0.000 0.208 22 L C 2.671 179.438 176.870 -0.171 0.000 1.077 22 L CA 1.583 56.253 54.840 -0.283 0.000 0.747 22 L CB -0.591 41.254 42.059 -0.358 0.000 0.896 22 L HN 0.221 nan 8.230 nan 0.000 0.432 23 T N -0.846 113.641 114.554 -0.110 0.000 2.652 23 T HA -0.257 4.093 4.350 0.000 0.000 0.267 23 T C 1.900 176.564 174.700 -0.060 0.000 1.039 23 T CA 1.499 63.561 62.100 -0.063 0.000 1.153 23 T CB -0.220 68.628 68.868 -0.034 0.000 0.863 23 T HN 0.381 nan 8.240 nan 0.000 0.428 24 Q N 0.286 120.053 119.800 -0.055 0.000 2.084 24 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 24 Q C 2.710 178.681 176.000 -0.048 0.000 0.978 24 Q CA 0.967 56.747 55.803 -0.039 0.000 0.844 24 Q CB -0.102 28.620 28.738 -0.027 0.000 0.898 24 Q HN 0.407 nan 8.270 nan 0.000 0.426 25 Q N 0.356 120.115 119.800 -0.068 0.000 2.167 25 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 25 Q C 2.122 178.071 176.000 -0.084 0.000 0.970 25 Q CA 0.977 56.740 55.803 -0.068 0.000 0.855 25 Q CB -0.073 28.617 28.738 -0.079 0.000 0.911 25 Q HN 0.423 nan 8.270 nan 0.000 0.438 26 L N -0.058 121.089 121.223 -0.126 0.000 2.156 26 L HA -0.089 4.252 4.340 0.000 0.000 0.208 26 L C 2.353 179.167 176.870 -0.093 0.000 1.095 26 L CA 0.807 55.555 54.840 -0.152 0.000 0.770 26 L CB -0.500 41.443 42.059 -0.193 0.000 0.914 26 L HN 0.101 nan 8.230 nan 0.000 0.439 27 A N -0.243 122.540 122.820 -0.060 0.000 1.877 27 A HA -0.294 4.027 4.320 0.000 0.000 0.216 27 A C 2.191 179.763 177.584 -0.020 0.000 1.186 27 A CA 1.919 53.936 52.037 -0.034 0.000 0.620 27 A CB -0.550 18.439 19.000 -0.020 0.000 0.822 27 A HN 0.384 nan 8.150 nan 0.000 0.443 28 Q N -0.076 119.714 119.800 -0.017 0.000 2.061 28 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 28 Q C 2.042 178.055 176.000 0.021 0.000 0.984 28 Q CA 2.453 58.255 55.803 -0.001 0.000 0.846 28 Q CB -0.619 28.117 28.738 -0.004 0.000 0.902 28 Q HN 0.554 nan 8.270 nan 0.000 0.421 29 A N -0.592 122.249 122.820 0.036 0.000 1.898 29 A HA -0.141 4.179 4.320 0.000 0.000 0.216 29 A C 2.253 179.962 177.584 0.208 0.000 1.181 29 A CA 2.138 54.254 52.037 0.131 0.000 0.620 29 A CB -1.090 18.019 19.000 0.180 0.000 0.819 29 A HN 0.628 nan 8.150 nan 0.000 0.442 30 T N -4.587 110.023 114.554 0.093 0.000 3.067 30 T HA 0.372 4.723 4.350 0.000 0.000 0.257 30 T C 1.503 176.228 174.700 0.040 0.000 1.105 30 T CA 1.152 63.304 62.100 0.087 0.000 1.104 30 T CB -0.009 68.830 68.868 -0.048 0.000 0.925 30 T HN 1.719 nan 8.240 nan 0.000 0.498 31 G N 1.645 110.454 108.800 0.016 0.000 2.162 31 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 31 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 31 G C 0.047 174.928 174.900 -0.032 0.000 0.976 31 G CA 0.195 45.292 45.100 -0.005 0.000 0.655 31 G HN 0.621 nan 8.290 nan 0.000 0.533 32 K N 0.830 121.204 120.400 -0.043 0.000 2.118 32 K HA 0.457 4.777 4.320 0.000 0.000 0.267 32 K C -2.454 174.126 176.600 -0.033 0.000 0.991 32 K CA -1.941 54.303 56.287 -0.073 0.000 0.916 32 K CB 1.121 33.560 32.500 -0.100 0.000 1.041 32 K HN 0.033 nan 8.250 nan 0.000 0.455 33 P HA 0.025 nan 4.420 nan 0.000 0.265 33 P C -1.920 175.426 177.300 0.076 0.000 1.193 33 P CA -1.077 62.057 63.100 0.056 0.000 0.765 33 P CB 0.011 31.795 31.700 0.140 0.000 0.823 34 P HA -0.175 nan 4.420 nan 0.000 0.219 34 P C 1.125 178.438 177.300 0.023 0.000 1.146 34 P CA 1.490 64.604 63.100 0.023 0.000 0.808 34 P CB 0.048 31.753 31.700 0.008 0.000 0.779 35 Q N -1.485 118.331 119.800 0.026 0.000 2.291 35 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 35 Q C 1.210 177.101 176.000 -0.181 0.000 0.976 35 Q CA 1.272 57.035 55.803 -0.068 0.000 0.875 35 Q CB -0.774 27.906 28.738 -0.096 0.000 0.927 35 Q HN 0.441 nan 8.270 nan 0.000 0.450 36 Y N -0.847 119.407 120.300 -0.078 0.000 2.485 36 Y HA 0.195 4.745 4.550 0.000 0.000 0.260 36 Y C 0.011 175.850 175.900 -0.101 0.000 1.173 36 Y CA -0.511 57.509 58.100 -0.134 0.000 1.252 36 Y CB 0.871 39.194 38.460 -0.227 0.000 1.123 36 Y HN -0.018 nan 8.280 nan 0.000 0.524 37 I N 1.194 121.794 120.570 0.050 0.000 2.331 37 I HA 0.432 4.602 4.170 0.000 0.000 0.292 37 I C 0.235 176.370 176.117 0.029 0.000 0.998 37 I CA -0.542 60.775 61.300 0.029 0.000 1.267 37 I CB 0.723 38.726 38.000 0.005 0.000 1.386 37 I HN -0.033 nan 8.210 nan 0.000 0.476 38 A N 7.041 129.889 122.820 0.047 0.000 2.350 38 A HA 0.838 5.158 4.320 0.000 0.000 0.324 38 A C -0.541 177.095 177.584 0.087 0.000 1.118 38 A CA -0.498 51.571 52.037 0.053 0.000 0.783 38 A CB 1.845 20.876 19.000 0.051 0.000 1.236 38 A HN 0.578 nan 8.150 nan 0.000 0.457 39 V N -0.174 119.792 119.914 0.087 0.000 2.925 39 V HA 0.752 4.872 4.120 0.000 0.000 0.311 39 V C -0.726 175.459 176.094 0.152 0.000 1.104 39 V CA -0.522 61.858 62.300 0.134 0.000 0.954 39 V CB 1.523 33.414 31.823 0.114 0.000 1.022 39 V HN 1.102 nan 8.190 nan 0.000 0.427 40 H N 1.935 121.010 119.070 0.007 0.000 2.934 40 H HA 0.776 5.332 4.556 0.000 0.000 0.340 40 H C -2.062 173.259 175.328 -0.012 0.000 1.008 40 H CA -0.651 55.393 56.048 -0.007 0.000 1.317 40 H CB 2.302 32.045 29.762 -0.031 0.000 1.670 40 H HN 0.714 nan 8.280 nan 0.000 0.516 41 V N 6.256 126.274 119.914 0.174 0.000 2.448 41 V HA 0.235 4.355 4.120 0.000 0.000 0.295 41 V C -0.383 175.719 176.094 0.013 0.000 1.025 41 V CA -0.711 61.635 62.300 0.076 0.000 0.859 41 V CB 1.615 33.580 31.823 0.236 0.000 0.988 41 V HN 0.538 nan 8.190 nan 0.000 0.431 42 V N 7.610 127.460 119.914 -0.105 0.000 2.305 42 V HA 0.397 4.518 4.120 0.000 0.000 0.275 42 V C -2.118 173.957 176.094 -0.031 0.000 1.020 42 V CA -1.318 60.929 62.300 -0.088 0.000 0.811 42 V CB 1.319 33.020 31.823 -0.203 0.000 1.031 42 V HN 0.714 nan 8.190 nan 0.000 0.439 43 P HA 0.403 nan 4.420 nan 0.000 0.287 43 P C -0.241 177.059 177.300 -0.000 0.000 1.296 43 P CA -0.146 62.954 63.100 0.000 0.000 0.811 43 P CB 0.926 32.629 31.700 0.005 0.000 1.211 44 D N -2.737 117.661 120.400 -0.004 0.000 2.945 44 D HA -0.114 4.526 4.640 0.000 0.000 0.225 44 D C -0.050 176.251 176.300 0.001 0.000 1.158 44 D CA 1.054 55.053 54.000 -0.001 0.000 0.805 44 D CB -0.736 40.066 40.800 0.003 0.000 1.098 44 D HN 0.398 nan 8.370 nan 0.000 0.426 45 Q N -0.030 119.770 119.800 -0.001 0.000 2.312 45 Q HA 0.375 4.715 4.340 0.000 0.000 0.236 45 Q C 0.432 176.435 176.000 0.006 0.000 0.965 45 Q CA -0.586 55.218 55.803 0.002 0.000 0.894 45 Q CB 1.097 29.833 28.738 -0.002 0.000 1.225 45 Q HN 0.239 nan 8.270 nan 0.000 0.478 46 L N 3.717 124.945 121.223 0.008 0.000 2.302 46 L HA 0.297 4.637 4.340 0.000 0.000 0.285 46 L C -0.761 176.119 176.870 0.016 0.000 1.090 46 L CA 0.586 55.432 54.840 0.011 0.000 0.866 46 L CB -0.426 41.639 42.059 0.009 0.000 1.244 46 L HN 0.545 nan 8.230 nan 0.000 0.435 47 M N 3.665 123.278 119.600 0.022 0.000 2.618 47 M HA 0.924 5.404 4.480 0.000 0.000 0.281 47 M C -1.007 175.320 176.300 0.045 0.000 1.267 47 M CA -0.868 54.452 55.300 0.034 0.000 0.845 47 M CB 1.971 34.598 32.600 0.045 0.000 1.732 47 M HN 0.371 nan 8.290 nan 0.000 0.461 48 A N 1.157 124.010 122.820 0.055 0.000 2.475 48 A HA 0.911 5.231 4.320 0.000 0.000 0.301 48 A C -2.226 175.423 177.584 0.107 0.000 1.059 48 A CA -0.516 51.563 52.037 0.070 0.000 0.710 48 A CB 1.870 20.893 19.000 0.038 0.000 1.288 48 A HN 0.778 nan 8.150 nan 0.000 0.408 49 F N 1.400 121.330 119.950 -0.032 0.000 2.539 49 F HA 0.549 5.076 4.527 0.000 0.000 0.328 49 F C 0.978 176.751 175.800 -0.044 0.000 1.148 49 F CA 0.402 58.367 58.000 -0.059 0.000 0.940 49 F CB 1.853 40.785 39.000 -0.112 0.000 1.194 49 F HN 1.505 nan 8.300 nan 0.000 0.438 50 G N 3.223 112.004 108.800 -0.033 0.000 2.179 50 G HA2 0.009 3.969 3.960 0.000 0.000 0.257 50 G HA3 0.009 3.969 3.960 0.000 0.000 0.257 50 G C 1.129 176.055 174.900 0.043 0.000 1.010 50 G CA 0.666 45.791 45.100 0.042 0.000 0.736 50 G HN 2.213 nan 8.290 nan 0.000 0.513 51 G N -1.866 106.949 108.800 0.025 0.000 2.184 51 G HA2 0.038 3.998 3.960 0.000 0.000 0.264 51 G HA3 0.038 3.998 3.960 0.000 0.000 0.264 51 G C 0.587 175.509 174.900 0.036 0.000 0.975 51 G CA 1.553 46.667 45.100 0.024 0.000 0.642 51 G HN 2.323 nan 8.290 nan 0.000 0.536 52 S N -0.898 114.837 115.700 0.059 0.000 2.549 52 S HA 0.717 5.187 4.470 0.000 0.000 0.297 52 S C 0.892 175.523 174.600 0.053 0.000 1.115 52 S CA 0.630 58.859 58.200 0.049 0.000 1.059 52 S CB 1.929 65.159 63.200 0.050 0.000 1.046 52 S HN 0.460 nan 8.310 nan 0.000 0.506 53 S N 2.383 118.102 115.700 0.032 0.000 2.583 53 S HA 0.244 4.714 4.470 0.000 0.000 0.239 53 S C -0.049 174.558 174.600 0.013 0.000 0.966 53 S CA -0.372 57.844 58.200 0.027 0.000 0.973 53 S CB -0.166 63.045 63.200 0.019 0.000 0.794 53 S HN 0.676 nan 8.310 nan 0.000 0.463 54 E N 2.628 122.832 120.200 0.007 0.000 2.410 54 E HA 0.221 4.571 4.350 0.000 0.000 0.255 54 E C -2.477 174.108 176.600 -0.025 0.000 1.194 54 E CA -2.380 54.012 56.400 -0.014 0.000 0.955 54 E CB -0.381 29.304 29.700 -0.024 0.000 0.988 54 E HN 0.029 nan 8.360 nan 0.000 0.461 55 P HA -0.077 nan 4.420 nan 0.000 0.261 55 P C -0.601 176.652 177.300 -0.079 0.000 1.173 55 P CA 0.403 63.473 63.100 -0.050 0.000 0.760 55 P CB 0.221 31.887 31.700 -0.055 0.000 0.783 56 C N 1.393 120.656 119.300 -0.061 0.000 3.320 56 C HA 0.947 5.407 4.460 0.000 0.000 0.335 56 C C -1.212 173.761 174.990 -0.029 0.000 1.430 56 C CA -0.988 57.971 59.018 -0.098 0.000 1.271 56 C CB 1.216 28.928 27.740 -0.046 0.000 1.609 56 C HN 0.659 nan 8.230 nan 0.000 0.457 57 A N 0.820 123.631 122.820 -0.015 0.000 2.520 57 A HA 0.827 5.147 4.320 0.000 0.000 0.298 57 A C -1.578 176.065 177.584 0.098 0.000 1.051 57 A CA -0.457 51.604 52.037 0.040 0.000 0.690 57 A CB 1.033 20.061 19.000 0.047 0.000 1.281 57 A HN 1.111 nan 8.150 nan 0.000 0.402 58 L N 1.548 122.826 121.223 0.091 0.000 2.349 58 L HA 0.608 4.948 4.340 0.000 0.000 0.278 58 L C -0.718 176.167 176.870 0.026 0.000 0.996 58 L CA -0.514 54.399 54.840 0.122 0.000 0.825 58 L CB 1.553 43.684 42.059 0.121 0.000 1.243 58 L HN 0.817 nan 8.230 nan 0.000 0.412 59 C N 0.837 120.148 119.300 0.018 0.000 3.108 59 C HA 0.896 5.356 4.460 0.000 0.000 0.321 59 C C 0.013 174.943 174.990 -0.100 0.000 1.357 59 C CA -0.786 58.160 59.018 -0.121 0.000 1.562 59 C CB 2.084 29.767 27.740 -0.095 0.000 2.003 59 C HN 0.855 nan 8.230 nan 0.000 0.460 60 S N 0.219 115.812 115.700 -0.179 0.000 2.541 60 S HA 0.790 5.261 4.470 0.000 0.000 0.271 60 S C -1.578 173.037 174.600 0.025 0.000 1.133 60 S CA -0.553 57.621 58.200 -0.043 0.000 0.876 60 S CB 1.530 64.806 63.200 0.126 0.000 1.105 60 S HN 0.880 nan 8.310 nan 0.000 0.470 61 L N 2.167 123.425 121.223 0.059 0.000 2.376 61 L HA 0.676 5.016 4.340 0.000 0.000 0.275 61 L C -1.712 175.267 176.870 0.182 0.000 0.987 61 L CA -0.136 54.838 54.840 0.223 0.000 0.828 61 L CB 1.303 43.511 42.059 0.249 0.000 1.249 61 L HN 0.960 nan 8.230 nan 0.000 0.409 62 H N 2.568 121.740 119.070 0.169 0.000 2.466 62 H HA 0.813 5.369 4.556 0.000 0.000 0.338 62 H C -0.746 174.637 175.328 0.092 0.000 1.091 62 H CA -0.250 55.884 56.048 0.144 0.000 1.207 62 H CB 1.896 31.663 29.762 0.009 0.000 1.466 62 H HN 0.600 nan 8.280 nan 0.000 0.493 63 S N 2.422 118.240 115.700 0.196 0.000 2.541 63 S HA 0.440 4.910 4.470 0.000 0.000 0.271 63 S C -1.008 173.627 174.600 0.059 0.000 1.133 63 S CA -0.793 57.457 58.200 0.083 0.000 0.876 63 S CB 0.767 63.998 63.200 0.052 0.000 1.105 63 S HN 0.553 nan 8.310 nan 0.000 0.470 64 I N 4.329 124.881 120.570 -0.029 0.000 2.294 64 I HA 0.494 4.664 4.170 0.000 0.000 0.295 64 I C 1.072 177.169 176.117 -0.034 0.000 1.098 64 I CA 0.594 61.871 61.300 -0.038 0.000 1.277 64 I CB -0.129 37.789 38.000 -0.137 0.000 1.434 64 I HN 1.021 nan 8.210 nan 0.000 0.498 65 G N 5.647 114.455 108.800 0.013 0.000 2.782 65 G HA2 -0.222 3.738 3.960 0.000 0.000 0.228 65 G HA3 -0.222 3.738 3.960 0.000 0.000 0.228 65 G C 0.205 175.128 174.900 0.038 0.000 1.372 65 G CA -0.706 44.403 45.100 0.014 0.000 0.862 65 G HN 0.610 nan 8.290 nan 0.000 0.547 66 K N -2.010 118.414 120.400 0.039 0.000 3.129 66 K HA -0.170 4.150 4.320 0.000 0.000 0.273 66 K C 0.312 177.005 176.600 0.156 0.000 1.123 66 K CA 1.657 57.995 56.287 0.084 0.000 0.800 66 K CB -1.557 31.008 32.500 0.109 0.000 1.238 66 K HN 0.890 nan 8.250 nan 0.000 0.492 67 I N 0.235 120.858 120.570 0.090 0.000 2.466 67 I HA 0.642 4.812 4.170 0.000 0.000 0.289 67 I C 0.877 176.984 176.117 -0.016 0.000 1.026 67 I CA -0.133 61.217 61.300 0.083 0.000 1.078 67 I CB 1.843 39.914 38.000 0.117 0.000 1.249 67 I HN 0.284 nan 8.210 nan 0.000 0.429 68 G N 3.099 111.839 108.800 -0.101 0.000 2.349 68 G HA2 0.416 4.376 3.960 0.000 0.000 0.294 68 G HA3 0.416 4.376 3.960 0.000 0.000 0.294 68 G C 0.417 175.218 174.900 -0.165 0.000 1.380 68 G CA -0.058 44.977 45.100 -0.108 0.000 0.811 68 G HN 0.685 nan 8.290 nan 0.000 0.519 69 G N 0.229 108.955 108.800 -0.123 0.000 2.672 69 G HA2 0.088 4.048 3.960 0.000 0.000 0.218 69 G HA3 0.088 4.048 3.960 0.000 0.000 0.218 69 G C 2.044 176.845 174.900 -0.164 0.000 1.238 69 G CA 2.963 47.989 45.100 -0.124 0.000 0.791 69 G HN 1.693 nan 8.290 nan 0.000 0.606 70 A N -0.262 122.463 122.820 -0.159 0.000 1.929 70 A HA 0.018 4.338 4.320 0.000 0.000 0.216 70 A C 2.376 179.791 177.584 -0.281 0.000 1.176 70 A CA 1.883 53.814 52.037 -0.177 0.000 0.628 70 A CB -0.371 18.547 19.000 -0.136 0.000 0.816 70 A HN 0.512 nan 8.150 nan 0.000 0.444 71 Q N -0.184 119.405 119.800 -0.352 0.000 2.084 71 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 71 Q C 1.707 177.138 176.000 -0.950 0.000 0.978 71 Q CA 1.519 56.943 55.803 -0.632 0.000 0.844 71 Q CB -0.223 28.192 28.738 -0.538 0.000 0.898 71 Q HN 0.608 nan 8.270 nan 0.000 0.426 72 N N 0.451 118.754 118.700 -0.662 0.000 2.244 72 N HA -0.094 4.647 4.740 0.000 0.000 0.183 72 N C 1.473 176.725 175.510 -0.429 0.000 1.016 72 N CA 0.964 53.568 53.050 -0.743 0.000 0.866 72 N CB -0.099 37.923 38.487 -0.775 0.000 0.980 72 N HN 0.188 nan 8.380 nan 0.000 0.430 73 R N -0.060 120.268 120.500 -0.286 0.000 2.092 73 R HA 0.029 4.369 4.340 0.000 0.000 0.231 73 R C 2.201 178.429 176.300 -0.119 0.000 1.119 73 R CA 0.985 57.005 56.100 -0.134 0.000 0.970 73 R CB -0.289 29.948 30.300 -0.105 0.000 0.864 73 R HN 0.134 nan 8.270 nan 0.000 0.440 74 S N -0.142 115.423 115.700 -0.226 0.000 2.368 74 S HA -0.130 4.341 4.470 0.000 0.000 0.224 74 S C 1.685 176.255 174.600 -0.050 0.000 1.029 74 S CA 0.984 59.083 58.200 -0.169 0.000 0.988 74 S CB -0.139 62.909 63.200 -0.254 0.000 0.838 74 S HN 0.279 nan 8.310 nan 0.000 0.462 75 Y N 2.024 122.293 120.300 -0.052 0.000 2.224 75 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 75 Y C 3.021 178.976 175.900 0.093 0.000 1.146 75 Y CA 0.769 58.877 58.100 0.014 0.000 1.182 75 Y CB -1.197 37.303 38.460 0.066 0.000 0.983 75 Y HN 0.238 nan 8.280 nan 0.000 0.524 76 S N -0.272 115.595 115.700 0.278 0.000 2.383 76 S HA -0.177 4.293 4.470 0.000 0.000 0.227 76 S C 2.063 176.749 174.600 0.144 0.000 1.026 76 S CA 1.290 59.645 58.200 0.258 0.000 0.981 76 S CB -0.175 63.170 63.200 0.241 0.000 0.818 76 S HN 0.422 nan 8.310 nan 0.000 0.472 77 K N 0.885 121.339 120.400 0.091 0.000 2.026 77 K HA -0.088 4.232 4.320 0.000 0.000 0.208 77 K C 2.183 178.817 176.600 0.056 0.000 1.048 77 K CA 1.121 57.442 56.287 0.056 0.000 0.929 77 K CB -0.276 32.240 32.500 0.026 0.000 0.713 77 K HN 0.244 nan 8.250 nan 0.000 0.439 78 L N 1.439 122.700 121.223 0.063 0.000 1.994 78 L HA -0.146 4.194 4.340 0.000 0.000 0.208 78 L C 1.986 178.872 176.870 0.026 0.000 1.071 78 L CA 1.602 56.468 54.840 0.042 0.000 0.745 78 L CB -0.372 41.717 42.059 0.049 0.000 0.892 78 L HN 0.210 nan 8.230 nan 0.000 0.431 79 L N -1.479 119.762 121.223 0.030 0.000 2.056 79 L HA -0.221 4.119 4.340 0.000 0.000 0.207 79 L C 2.611 179.529 176.870 0.080 0.000 1.078 79 L CA 1.198 56.038 54.840 -0.000 0.000 0.749 79 L CB -0.810 41.222 42.059 -0.046 0.000 0.901 79 L HN 0.379 nan 8.230 nan 0.000 0.433 80 C N 0.166 119.523 119.300 0.095 0.000 2.425 80 C HA -0.095 4.365 4.460 0.000 0.000 0.277 80 C C 2.923 177.951 174.990 0.063 0.000 1.280 80 C CA 0.837 59.904 59.018 0.082 0.000 1.744 80 C CB -1.564 26.217 27.740 0.069 0.000 1.989 80 C HN 0.711 nan 8.230 nan 0.000 0.491 81 G N 0.370 109.203 108.800 0.055 0.000 2.440 81 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 81 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 81 G C 1.557 176.495 174.900 0.063 0.000 1.154 81 G CA 0.642 45.770 45.100 0.046 0.000 0.767 81 G HN 0.528 nan 8.290 nan 0.000 0.552 82 L N -0.180 121.093 121.223 0.083 0.000 2.093 82 L HA 0.060 4.401 4.340 0.000 0.000 0.208 82 L C 2.864 179.855 176.870 0.201 0.000 1.085 82 L CA 0.426 55.352 54.840 0.144 0.000 0.755 82 L CB -0.307 41.831 42.059 0.131 0.000 0.904 82 L HN 0.183 nan 8.230 nan 0.000 0.435 83 L N -0.653 120.676 121.223 0.178 0.000 2.141 83 L HA -0.143 4.197 4.340 0.000 0.000 0.209 83 L C 2.812 179.713 176.870 0.052 0.000 1.094 83 L CA 0.938 55.870 54.840 0.153 0.000 0.763 83 L CB -0.642 41.507 42.059 0.150 0.000 0.908 83 L HN 0.225 nan 8.230 nan 0.000 0.437 84 A N -0.143 122.701 122.820 0.040 0.000 1.872 84 A HA -0.225 4.095 4.320 0.000 0.000 0.214 84 A C 2.279 179.864 177.584 0.003 0.000 1.187 84 A CA 1.596 53.637 52.037 0.006 0.000 0.614 84 A CB -0.455 18.548 19.000 0.005 0.000 0.826 84 A HN 0.420 nan 8.150 nan 0.000 0.442 85 E N -0.772 119.442 120.200 0.023 0.000 2.077 85 E HA -0.204 4.146 4.350 0.000 0.000 0.193 85 E C 2.094 178.695 176.600 0.001 0.000 0.989 85 E CA 1.031 57.442 56.400 0.019 0.000 0.800 85 E CB 0.016 29.739 29.700 0.039 0.000 0.746 85 E HN 0.356 nan 8.360 nan 0.000 0.452 86 R N -0.320 120.181 120.500 0.002 0.000 2.156 86 R HA 0.127 4.467 4.340 0.000 0.000 0.207 86 R C 2.074 178.256 176.300 -0.197 0.000 1.040 86 R CA 0.503 56.550 56.100 -0.088 0.000 1.013 86 R CB -0.045 30.203 30.300 -0.086 0.000 0.931 86 R HN 0.281 nan 8.270 nan 0.000 0.465 87 L N 0.386 121.504 121.223 -0.176 0.000 2.766 87 L HA 0.308 4.648 4.340 0.000 0.000 0.242 87 L C 0.051 176.863 176.870 -0.097 0.000 1.136 87 L CA -0.228 54.506 54.840 -0.176 0.000 0.933 87 L CB 0.270 42.214 42.059 -0.190 0.000 1.241 87 L HN 0.010 nan 8.230 nan 0.000 0.522 88 R N 0.865 121.324 120.500 -0.068 0.000 3.525 88 R HA -0.138 4.202 4.340 0.000 0.000 0.276 88 R C -0.351 175.917 176.300 -0.053 0.000 1.116 88 R CA 0.634 56.704 56.100 -0.051 0.000 0.745 88 R CB -2.296 27.974 30.300 -0.050 0.000 1.185 88 R HN 0.342 nan 8.270 nan 0.000 0.454 89 I N 1.061 121.600 120.570 -0.051 0.000 2.353 89 I HA 0.106 4.276 4.170 0.000 0.000 0.293 89 I C 0.839 176.913 176.117 -0.073 0.000 0.992 89 I CA -0.305 60.955 61.300 -0.066 0.000 1.268 89 I CB 1.790 39.755 38.000 -0.058 0.000 1.387 89 I HN -0.032 nan 8.210 nan 0.000 0.478 90 S N 7.846 123.484 115.700 -0.103 0.000 2.533 90 S HA 0.072 4.542 4.470 0.000 0.000 0.282 90 S C -1.575 172.946 174.600 -0.131 0.000 1.304 90 S CA -0.844 57.292 58.200 -0.106 0.000 1.063 90 S CB 0.754 63.880 63.200 -0.123 0.000 0.881 90 S HN 0.471 nan 8.310 nan 0.000 0.493 91 P HA -0.157 nan 4.420 nan 0.000 0.217 91 P C 0.849 178.076 177.300 -0.121 0.000 1.148 91 P CA 1.076 64.136 63.100 -0.067 0.000 0.828 91 P CB -0.039 31.648 31.700 -0.021 0.000 0.783 92 D N -1.489 118.820 120.400 -0.151 0.000 2.352 92 D HA -0.089 4.551 4.640 0.000 0.000 0.232 92 D C 0.900 176.899 176.300 -0.502 0.000 1.055 92 D CA 0.418 54.303 54.000 -0.193 0.000 0.891 92 D CB -0.588 40.154 40.800 -0.098 0.000 0.897 92 D HN 0.169 nan 8.370 nan 0.000 0.529 93 R N -0.094 119.996 120.500 -0.683 0.000 2.662 93 R HA 0.327 4.667 4.340 0.000 0.000 0.396 93 R C -0.927 174.759 176.300 -1.025 0.000 1.096 93 R CA -0.264 55.010 56.100 -1.376 0.000 1.081 93 R CB 1.486 31.308 30.300 -0.796 0.000 1.382 93 R HN -0.004 nan 8.270 nan 0.000 0.580 94 V N 1.243 120.805 119.914 -0.587 0.000 2.588 94 V HA 0.397 4.517 4.120 0.000 0.000 0.304 94 V C -1.086 175.043 176.094 0.057 0.000 1.042 94 V CA -0.890 61.311 62.300 -0.165 0.000 0.877 94 V CB 1.906 33.711 31.823 -0.030 0.000 0.996 94 V HN 0.073 nan 8.190 nan 0.000 0.425 95 Y N 4.325 124.761 120.300 0.227 0.000 2.393 95 Y HA 0.712 5.263 4.550 0.000 0.000 0.341 95 Y C -0.041 175.902 175.900 0.073 0.000 0.988 95 Y CA -1.707 56.501 58.100 0.180 0.000 1.078 95 Y CB 1.999 40.565 38.460 0.177 0.000 1.203 95 Y HN 0.448 nan 8.280 nan 0.000 0.453 96 I N 3.985 124.666 120.570 0.184 0.000 2.468 96 I HA 0.290 4.460 4.170 0.000 0.000 0.285 96 I C -0.823 175.123 176.117 -0.284 0.000 1.039 96 I CA -0.761 60.498 61.300 -0.069 0.000 1.074 96 I CB 1.306 39.215 38.000 -0.151 0.000 1.228 96 I HN 0.469 nan 8.210 nan 0.000 0.436 97 N N 5.674 124.215 118.700 -0.265 0.000 2.434 97 N HA 0.316 5.057 4.740 0.000 0.000 0.272 97 N C -1.179 174.046 175.510 -0.476 0.000 1.040 97 N CA -0.187 52.661 53.050 -0.337 0.000 0.956 97 N CB 0.965 39.294 38.487 -0.262 0.000 1.108 97 N HN 0.327 nan 8.380 nan 0.000 0.481 98 Y N 1.664 121.835 120.300 -0.215 0.000 2.342 98 Y HA 0.342 4.892 4.550 0.000 0.000 0.334 98 Y C -0.390 175.330 175.900 -0.300 0.000 1.067 98 Y CA -0.462 57.570 58.100 -0.112 0.000 1.128 98 Y CB 0.918 39.380 38.460 0.004 0.000 1.200 98 Y HN 0.380 nan 8.280 nan 0.000 0.464 99 Y N 1.314 121.605 120.300 -0.016 0.000 2.338 99 Y HA 0.230 4.780 4.550 0.000 0.000 0.333 99 Y C -0.536 175.395 175.900 0.052 0.000 0.968 99 Y CA -1.324 56.746 58.100 -0.051 0.000 1.123 99 Y CB 1.486 39.792 38.460 -0.257 0.000 1.165 99 Y HN 0.492 nan 8.280 nan 0.000 0.452 100 D N 4.495 125.016 120.400 0.202 0.000 2.411 100 D HA 0.199 4.839 4.640 0.000 0.000 0.225 100 D C -0.574 175.821 176.300 0.158 0.000 1.156 100 D CA -0.230 53.860 54.000 0.150 0.000 0.874 100 D CB 0.567 41.425 40.800 0.096 0.000 1.034 100 D HN 0.324 nan 8.370 nan 0.000 0.502 101 M N 2.570 122.267 119.600 0.161 0.000 2.249 101 M HA 0.186 4.666 4.480 0.000 0.000 0.351 101 M C 0.604 176.967 176.300 0.105 0.000 1.180 101 M CA -0.421 54.969 55.300 0.151 0.000 1.127 101 M CB 0.661 33.355 32.600 0.157 0.000 1.546 101 M HN 0.325 nan 8.290 nan 0.000 0.461 102 N N 1.114 119.877 118.700 0.105 0.000 2.530 102 N HA 0.214 4.954 4.740 0.000 0.000 0.273 102 N C 0.642 176.217 175.510 0.110 0.000 1.173 102 N CA 0.169 53.274 53.050 0.091 0.000 0.967 102 N CB 1.461 40.000 38.487 0.087 0.000 1.109 102 N HN 0.728 nan 8.380 nan 0.000 0.453 103 A N 3.764 126.649 122.820 0.108 0.000 1.948 103 A HA -0.162 4.158 4.320 0.000 0.000 0.220 103 A C 2.016 179.722 177.584 0.202 0.000 1.177 103 A CA 2.083 54.219 52.037 0.164 0.000 0.636 103 A CB -0.789 18.299 19.000 0.147 0.000 0.815 103 A HN 0.801 nan 8.150 nan 0.000 0.449 104 A N -0.410 122.498 122.820 0.147 0.000 2.121 104 A HA -0.091 4.229 4.320 0.000 0.000 0.218 104 A C 1.452 179.105 177.584 0.115 0.000 1.154 104 A CA 1.277 53.390 52.037 0.127 0.000 0.679 104 A CB -0.621 18.441 19.000 0.104 0.000 0.795 104 A HN 0.721 nan 8.150 nan 0.000 0.458 105 N N -0.779 117.994 118.700 0.122 0.000 2.251 105 N HA 0.265 5.005 4.740 0.000 0.000 0.217 105 N C -1.142 174.440 175.510 0.121 0.000 1.124 105 N CA -0.182 52.931 53.050 0.105 0.000 0.843 105 N CB 1.052 39.597 38.487 0.095 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.833 120.854 119.914 0.178 0.000 2.409 106 V HA 0.481 4.602 4.120 0.000 0.000 0.290 106 V C 0.485 176.704 176.094 0.207 0.000 1.017 106 V CA -1.012 61.426 62.300 0.231 0.000 0.841 106 V CB 1.370 33.417 31.823 0.373 0.000 1.003 106 V HN 0.122 nan 8.190 nan 0.000 0.426 107 G N 3.085 111.962 108.800 0.129 0.000 2.420 107 G HA2 0.538 4.498 3.960 0.000 0.000 0.284 107 G HA3 0.538 4.498 3.960 0.000 0.000 0.284 107 G C -1.479 173.504 174.900 0.139 0.000 1.177 107 G CA -0.293 44.846 45.100 0.066 0.000 0.841 107 G HN 0.834 nan 8.290 nan 0.000 0.527 108 W N 2.095 123.266 121.300 -0.216 0.000 3.818 108 W HA 0.375 5.035 4.660 0.000 0.000 0.283 108 W C -0.079 176.317 176.519 -0.205 0.000 1.265 108 W CA -0.880 56.346 57.345 -0.198 0.000 1.226 108 W CB 0.443 29.725 29.460 -0.296 0.000 1.281 108 W HN 0.805 nan 8.180 nan 0.000 0.539 109 N N 5.218 123.381 118.700 -0.895 0.000 2.725 109 N HA -0.300 4.440 4.740 0.000 0.000 0.251 109 N C 0.185 175.398 175.510 -0.495 0.000 1.031 109 N CA 1.430 53.910 53.050 -0.950 0.000 0.720 109 N CB -0.738 36.681 38.487 -1.780 0.000 0.930 109 N HN 0.781 nan 8.380 nan 0.000 0.543 110 N N -1.963 116.551 118.700 -0.311 0.000 2.936 110 N HA -0.182 4.558 4.740 0.000 0.000 0.236 110 N C -0.238 175.179 175.510 -0.155 0.000 0.930 110 N CA 1.526 54.458 53.050 -0.197 0.000 0.966 110 N CB -1.200 37.177 38.487 -0.183 0.000 1.090 110 N HN 0.643 nan 8.380 nan 0.000 0.592 111 S N -1.798 113.800 115.700 -0.169 0.000 3.287 111 S HA 0.726 5.197 4.470 0.000 0.000 0.324 111 S C -0.457 174.074 174.600 -0.115 0.000 1.205 111 S CA 0.479 58.610 58.200 -0.116 0.000 1.020 111 S CB 1.297 64.431 63.200 -0.110 0.000 1.398 111 S HN 0.396 nan 8.310 nan 0.000 0.679 112 T N -1.040 113.453 114.554 -0.102 0.000 2.693 112 T HA 0.643 4.993 4.350 0.000 0.000 0.278 112 T C -0.340 174.247 174.700 -0.187 0.000 0.994 112 T CA -0.398 61.634 62.100 -0.113 0.000 1.033 112 T CB 0.260 69.143 68.868 0.025 0.000 1.342 112 T HN 0.315 nan 8.240 nan 0.000 0.538 113 F N 0.932 120.961 119.950 0.132 0.000 2.732 113 F HA 0.545 5.073 4.527 0.000 0.000 0.303 113 F C 1.498 177.340 175.800 0.071 0.000 1.110 113 F CA -0.490 57.570 58.000 0.100 0.000 1.355 113 F CB -0.142 38.886 39.000 0.048 0.000 1.081 113 F HN 0.716 nan 8.300 nan 0.000 0.565 114 A N 0.932 123.859 122.820 0.178 0.000 2.582 114 A HA 0.552 4.873 4.320 0.000 0.000 0.336 114 A C 0.496 178.138 177.584 0.097 0.000 1.445 114 A CA -0.225 51.896 52.037 0.140 0.000 0.997 114 A CB -0.412 18.669 19.000 0.135 0.000 1.148 114 A HN 0.451 nan 8.150 nan 0.000 0.514 115 L N 0.807 122.077 121.223 0.078 0.000 2.808 115 L HA 0.193 4.533 4.340 0.000 0.000 0.246 115 L C 1.186 178.056 176.870 0.000 0.000 1.153 115 L CA 0.121 54.987 54.840 0.044 0.000 0.956 115 L CB 0.231 42.323 42.059 0.055 0.000 1.270 115 L HN 0.527 nan 8.230 nan 0.000 0.528 116 E N -1.053 119.105 120.200 -0.069 0.000 2.276 116 E HA 0.121 4.471 4.350 0.000 0.000 0.193 116 E C 0.048 176.320 176.600 -0.548 0.000 0.983 116 E CA 0.710 56.922 56.400 -0.314 0.000 0.861 116 E CB 0.346 29.777 29.700 -0.448 0.000 0.817 116 E HN 0.275 nan 8.360 nan 0.000 0.485 117 H N -0.672 118.462 119.070 0.106 0.000 2.717 117 H HA 0.460 5.016 4.556 0.000 0.000 0.366 117 H C -0.510 174.892 175.328 0.124 0.000 1.132 117 H CA -0.709 55.380 56.048 0.067 0.000 1.180 117 H CB 1.493 31.270 29.762 0.025 0.000 1.678 117 H HN 0.188 nan 8.280 nan 0.000 0.537 118 H N 0.000 119.146 119.070 0.126 0.000 2.539 118 H HA 0.000 4.556 4.556 0.000 0.000 0.296 118 H CA 0.000 56.091 56.048 0.072 0.000 1.023 118 H CB 0.000 29.786 29.762 0.040 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496