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 2gya_1_N DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 N N 0.404 119.110 118.700 0.011 0.000 2.415 2 N HA 0.225 4.965 4.740 0.000 0.000 0.248 2 N C 0.306 175.826 175.510 0.016 0.000 1.271 2 N CA 0.078 53.134 53.050 0.010 0.000 0.913 2 N CB 0.110 38.600 38.487 0.005 0.000 1.129 2 N HN 0.458 nan 8.380 nan 0.000 0.444 3 I N 2.707 123.286 120.570 0.014 0.000 3.496 3 I HA 0.015 4.185 4.170 0.000 0.000 0.301 3 I C 0.809 176.939 176.117 0.023 0.000 1.217 3 I CA 0.505 61.815 61.300 0.017 0.000 1.258 3 I CB -1.189 36.819 38.000 0.012 0.000 1.047 3 I HN 0.579 nan 8.210 nan 0.000 0.502 4 I N -1.978 118.611 120.570 0.031 0.000 4.866 4 I HA 0.200 4.370 4.170 0.000 0.000 0.325 4 I C 1.359 177.519 176.117 0.072 0.000 1.240 4 I CA 0.482 61.810 61.300 0.047 0.000 1.355 4 I CB 0.013 38.040 38.000 0.045 0.000 1.395 4 I HN 0.028 nan 8.210 nan 0.000 0.479 5 K N 0.947 121.389 120.400 0.069 0.000 2.438 5 K HA 0.274 4.594 4.320 0.000 0.000 0.205 5 K C 1.121 177.756 176.600 0.058 0.000 1.033 5 K CA 0.107 56.449 56.287 0.092 0.000 1.089 5 K CB 0.323 32.894 32.500 0.117 0.000 0.857 5 K HN 0.372 nan 8.250 nan 0.000 0.522 6 Q N 0.896 120.720 119.800 0.040 0.000 2.402 6 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 6 Q C 0.151 176.167 176.000 0.026 0.000 0.919 6 Q CA 0.492 56.312 55.803 0.029 0.000 0.923 6 Q CB 0.522 29.273 28.738 0.022 0.000 1.048 6 Q HN 0.221 nan 8.270 nan 0.000 0.515 7 L N 2.022 123.261 121.223 0.027 0.000 3.100 7 L HA 0.239 4.579 4.340 0.000 0.000 0.259 7 L C -0.022 176.858 176.870 0.018 0.000 1.316 7 L CA 0.291 55.143 54.840 0.020 0.000 0.992 7 L CB 0.283 42.352 42.059 0.017 0.000 1.390 7 L HN 0.160 nan 8.230 nan 0.000 0.550 8 E N -1.381 118.832 120.200 0.022 0.000 2.655 8 E HA -0.060 4.291 4.350 0.000 0.000 0.212 8 E C 1.321 177.932 176.600 0.018 0.000 0.927 8 E CA -0.024 56.384 56.400 0.012 0.000 1.406 8 E CB -0.166 29.540 29.700 0.010 0.000 1.385 8 E HN 0.179 nan 8.360 nan 0.000 0.748 9 Q N 1.777 121.594 119.800 0.028 0.000 2.369 9 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 9 Q C 1.172 177.188 176.000 0.027 0.000 0.963 9 Q CA 1.524 57.347 55.803 0.033 0.000 0.894 9 Q CB -0.039 28.719 28.738 0.033 0.000 0.965 9 Q HN 0.484 nan 8.270 nan 0.000 0.475 10 E N 2.481 122.692 120.200 0.019 0.000 2.023 10 E HA -0.151 4.199 4.350 0.000 0.000 0.195 10 E C 0.625 177.233 176.600 0.014 0.000 0.964 10 E CA 0.466 56.876 56.400 0.016 0.000 0.845 10 E CB -1.128 28.579 29.700 0.012 0.000 0.813 10 E HN 0.573 nan 8.360 nan 0.000 0.476 11 Q N 1.024 120.828 119.800 0.007 0.000 2.263 11 Q HA 0.143 4.483 4.340 0.000 0.000 0.289 11 Q C -0.401 175.598 176.000 -0.002 0.000 1.061 11 Q CA 0.216 56.020 55.803 0.002 0.000 0.927 11 Q CB 0.167 28.900 28.738 -0.009 0.000 1.154 11 Q HN 0.225 nan 8.270 nan 0.000 0.378 12 M N 1.048 120.655 119.600 0.010 0.000 2.427 12 M HA -0.187 4.293 4.480 0.000 0.000 0.204 12 M C -0.763 175.563 176.300 0.043 0.000 0.413 12 M CA 0.758 56.068 55.300 0.016 0.000 0.507 12 M CB -0.799 31.775 32.600 -0.043 0.000 1.823 12 M HN 0.866 nan 8.290 nan 0.000 0.859 13 K N 0.170 120.595 120.400 0.043 0.000 2.578 13 K HA -0.061 4.259 4.320 0.000 0.000 0.279 13 K C -0.119 176.535 176.600 0.090 0.000 0.983 13 K CA 0.530 56.849 56.287 0.053 0.000 1.078 13 K CB 0.093 32.615 32.500 0.037 0.000 0.852 13 K HN 0.459 nan 8.250 nan 0.000 0.490 14 Q N 2.629 122.490 119.800 0.101 0.000 2.737 14 Q HA -0.053 4.287 4.340 0.000 0.000 0.224 14 Q C -0.432 175.634 176.000 0.110 0.000 1.325 14 Q CA 0.607 56.493 55.803 0.138 0.000 0.868 14 Q CB -0.573 28.213 28.738 0.080 0.000 1.711 14 Q HN 0.539 nan 8.270 nan 0.000 0.540 15 D N -0.593 119.887 120.400 0.134 0.000 2.382 15 D HA -0.010 4.630 4.640 0.000 0.000 0.259 15 D C 0.205 176.551 176.300 0.077 0.000 1.224 15 D CA -0.497 53.548 54.000 0.076 0.000 0.894 15 D CB 0.767 41.597 40.800 0.050 0.000 1.127 15 D HN 0.220 nan 8.370 nan 0.000 0.487 16 V N 1.099 121.026 119.914 0.022 0.000 3.215 16 V HA -0.110 4.010 4.120 0.000 0.000 0.260 16 V C -1.831 174.248 176.094 -0.026 0.000 0.981 16 V CA -1.097 61.197 62.300 -0.010 0.000 1.127 16 V CB -1.723 30.084 31.823 -0.027 0.000 0.736 16 V HN 0.574 nan 8.190 nan 0.000 0.436 17 P HA 0.089 nan 4.420 nan 0.000 0.254 17 P C 0.637 177.890 177.300 -0.079 0.000 1.186 17 P CA 0.650 63.753 63.100 0.004 0.000 0.868 17 P CB 0.083 31.558 31.700 -0.376 0.000 0.856 18 S N 3.366 119.000 115.700 -0.110 0.000 3.129 18 S HA -0.171 4.299 4.470 0.000 0.000 0.371 18 S C 1.094 175.542 174.600 -0.254 0.000 1.196 18 S CA -0.252 57.729 58.200 -0.365 0.000 0.989 18 S CB -0.596 62.501 63.200 -0.171 0.000 0.695 18 S HN 0.251 nan 8.310 nan 0.000 0.499 19 F N 1.207 121.187 119.950 0.050 0.000 2.064 19 F HA -0.183 4.344 4.527 0.000 0.000 0.292 19 F C 1.923 177.751 175.800 0.048 0.000 1.107 19 F CA 1.733 59.753 58.000 0.034 0.000 1.243 19 F CB -0.985 38.034 39.000 0.030 0.000 0.949 19 F HN 0.443 nan 8.300 nan 0.000 0.506 20 R N 0.102 120.734 120.500 0.221 0.000 2.782 20 R HA 0.456 4.796 4.340 0.000 0.000 0.258 20 R C -2.514 173.859 176.300 0.122 0.000 1.055 20 R CA -2.831 53.362 56.100 0.155 0.000 1.065 20 R CB -0.042 30.353 30.300 0.159 0.000 1.172 20 R HN -0.209 nan 8.270 nan 0.000 0.510 21 P HA 0.053 nan 4.420 nan 0.000 0.268 21 P C -0.859 176.504 177.300 0.104 0.000 1.171 21 P CA 0.676 63.840 63.100 0.108 0.000 0.761 21 P CB 0.401 32.165 31.700 0.107 0.000 0.786 22 G N 1.745 110.597 108.800 0.087 0.000 2.524 22 G HA2 0.435 4.395 3.960 0.000 0.000 0.306 22 G HA3 0.435 4.395 3.960 0.000 0.000 0.306 22 G C -0.792 174.147 174.900 0.063 0.000 1.420 22 G CA -0.044 45.104 45.100 0.082 0.000 1.086 22 G HN 0.775 nan 8.290 nan 0.000 0.591 23 D N 0.866 121.301 120.400 0.060 0.000 3.229 23 D HA -0.393 4.247 4.640 0.000 0.000 0.214 23 D C 1.678 177.992 176.300 0.023 0.000 1.556 23 D CA 2.112 56.136 54.000 0.040 0.000 1.086 23 D CB -1.322 39.502 40.800 0.039 0.000 0.676 23 D HN 1.443 nan 8.370 nan 0.000 0.791 24 T N -2.149 112.413 114.554 0.013 0.000 2.751 24 T HA -0.118 4.232 4.350 0.000 0.000 0.268 24 T C 1.526 176.233 174.700 0.011 0.000 1.045 24 T CA 1.603 63.705 62.100 0.004 0.000 1.142 24 T CB -0.955 67.915 68.868 0.003 0.000 0.851 24 T HN 0.605 nan 8.240 nan 0.000 0.474 25 V N 3.658 123.589 119.914 0.027 0.000 2.889 25 V HA -0.132 3.988 4.120 0.000 0.000 0.293 25 V C 0.878 176.990 176.094 0.029 0.000 1.273 25 V CA 1.209 63.532 62.300 0.038 0.000 1.365 25 V CB -0.554 31.305 31.823 0.060 0.000 0.837 25 V HN 0.797 nan 8.190 nan 0.000 0.492 26 E N 4.352 124.569 120.200 0.029 0.000 3.167 26 E HA 0.433 4.783 4.350 0.000 0.000 0.212 26 E C -0.547 176.073 176.600 0.034 0.000 1.143 26 E CA -0.746 55.666 56.400 0.019 0.000 1.002 26 E CB 1.160 30.864 29.700 0.007 0.000 1.315 26 E HN 0.548 nan 8.360 nan 0.000 0.422 27 V N 0.682 120.626 119.914 0.049 0.000 2.470 27 V HA 0.169 4.289 4.120 0.000 0.000 0.276 27 V C 0.449 176.581 176.094 0.062 0.000 1.040 27 V CA -1.003 61.342 62.300 0.074 0.000 1.008 27 V CB 0.401 32.288 31.823 0.107 0.000 0.990 27 V HN 0.487 nan 8.190 nan 0.000 0.477 28 K N 4.986 125.432 120.400 0.077 0.000 2.416 28 K HA 0.305 4.625 4.320 0.000 0.000 0.283 28 K C -0.043 176.617 176.600 0.099 0.000 1.037 28 K CA -0.177 56.152 56.287 0.070 0.000 0.995 28 K CB 1.255 33.810 32.500 0.091 0.000 0.938 28 K HN 0.568 nan 8.250 nan 0.000 0.475 29 V N 3.145 123.055 119.914 -0.006 0.000 3.851 29 V HA 0.350 4.470 4.120 0.000 0.000 0.268 29 V C -0.119 176.016 176.094 0.069 0.000 0.933 29 V CA 0.312 62.518 62.300 -0.158 0.000 0.934 29 V CB 0.191 31.731 31.823 -0.471 0.000 1.231 29 V HN 1.042 nan 8.190 nan 0.000 0.412 30 W N -0.280 121.050 121.300 0.049 0.000 3.831 30 W HA 0.820 5.480 4.660 0.000 0.000 0.369 30 W C -0.707 175.836 176.519 0.041 0.000 1.128 30 W CA -0.255 57.127 57.345 0.060 0.000 0.988 30 W CB 0.741 30.230 29.460 0.049 0.000 1.678 30 W HN 0.569 nan 8.180 nan 0.000 0.619 31 V N -0.612 119.533 119.914 0.386 0.000 3.087 31 V HA 0.403 4.523 4.120 0.000 0.000 0.268 31 V C -1.706 174.519 176.094 0.219 0.000 1.914 31 V CA 0.010 62.430 62.300 0.201 0.000 0.945 31 V CB 1.321 33.164 31.823 0.033 0.000 1.353 31 V HN 1.407 nan 8.190 nan 0.000 0.445 32 V N 1.357 121.347 119.914 0.126 0.000 4.695 32 V HA 0.342 4.462 4.120 0.000 0.000 0.506 32 V C -0.032 176.090 176.094 0.046 0.000 1.922 32 V CA 0.227 62.583 62.300 0.094 0.000 2.228 32 V CB 0.577 32.464 31.823 0.105 0.000 1.040 32 V HN 0.886 nan 8.190 nan 0.000 0.450 33 E N 0.466 120.679 120.200 0.022 0.000 2.373 33 E HA 0.394 4.744 4.350 0.000 0.000 0.267 33 E C 1.085 177.676 176.600 -0.016 0.000 1.032 33 E CA 0.808 57.204 56.400 -0.007 0.000 0.889 33 E CB 1.767 31.445 29.700 -0.036 0.000 0.984 33 E HN 0.435 nan 8.360 nan 0.000 0.425 34 G N 1.357 110.148 108.800 -0.016 0.000 2.551 34 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 34 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 34 G C 0.806 175.687 174.900 -0.031 0.000 1.250 34 G CA 0.983 46.072 45.100 -0.018 0.000 0.825 34 G HN 0.575 nan 8.290 nan 0.000 0.549 35 S N -1.096 114.583 115.700 -0.034 0.000 2.025 35 S HA -0.258 4.212 4.470 0.000 0.000 0.231 35 S C 0.999 175.577 174.600 -0.036 0.000 1.075 35 S CA 2.397 60.572 58.200 -0.043 0.000 1.586 35 S CB -1.047 62.117 63.200 -0.060 0.000 2.055 35 S HN 1.058 nan 8.310 nan 0.000 0.569 36 K N 1.435 121.816 120.400 -0.032 0.000 1.956 36 K HA 0.695 5.015 4.320 0.000 0.000 0.245 36 K C -0.903 175.686 176.600 -0.019 0.000 1.015 36 K CA -0.996 55.275 56.287 -0.026 0.000 0.864 36 K CB 0.154 32.636 32.500 -0.030 0.000 1.570 36 K HN 0.092 nan 8.250 nan 0.000 0.577 37 K N 1.087 121.477 120.400 -0.016 0.000 2.405 37 K HA 0.053 4.373 4.320 0.000 0.000 0.276 37 K C -0.197 176.398 176.600 -0.008 0.000 1.099 37 K CA -0.180 56.100 56.287 -0.011 0.000 1.120 37 K CB 0.306 32.800 32.500 -0.009 0.000 0.877 37 K HN 0.354 nan 8.250 nan 0.000 0.472 38 R N 4.101 124.598 120.500 -0.006 0.000 2.903 38 R HA -0.018 4.322 4.340 0.000 0.000 0.315 38 R C -0.384 175.919 176.300 0.004 0.000 1.219 38 R CA 0.340 56.440 56.100 -0.001 0.000 0.977 38 R CB -1.037 29.263 30.300 0.000 0.000 1.042 38 R HN 0.932 nan 8.270 nan 0.000 0.466 39 L N 1.929 123.155 121.223 0.005 0.000 3.902 39 L HA 0.096 4.436 4.340 0.000 0.000 0.375 39 L C -0.334 176.546 176.870 0.016 0.000 1.252 39 L CA -0.365 54.482 54.840 0.012 0.000 1.221 39 L CB 0.420 42.484 42.059 0.009 0.000 1.484 39 L HN 0.217 nan 8.230 nan 0.000 0.620 40 Q N 1.815 121.621 119.800 0.010 0.000 2.247 40 Q HA 0.314 4.654 4.340 0.000 0.000 0.288 40 Q C 0.544 176.566 176.000 0.036 0.000 1.079 40 Q CA 0.529 56.336 55.803 0.006 0.000 0.932 40 Q CB 0.907 29.643 28.738 -0.004 0.000 1.133 40 Q HN 0.342 nan 8.270 nan 0.000 0.377 41 A N 2.916 125.757 122.820 0.035 0.000 2.336 41 A HA 0.604 4.924 4.320 0.000 0.000 0.278 41 A C -0.041 177.621 177.584 0.131 0.000 1.371 41 A CA -0.482 51.628 52.037 0.121 0.000 0.842 41 A CB -0.129 18.957 19.000 0.144 0.000 1.363 41 A HN 0.683 nan 8.150 nan 0.000 0.517 42 F N -1.343 118.630 119.950 0.037 0.000 2.228 42 F HA 0.649 5.176 4.527 0.000 0.000 0.280 42 F C 0.334 176.162 175.800 0.046 0.000 1.235 42 F CA 0.030 58.064 58.000 0.056 0.000 1.235 42 F CB -0.265 38.772 39.000 0.061 0.000 1.506 42 F HN 0.683 nan 8.300 nan 0.000 0.502 43 E N -1.892 118.275 120.200 -0.054 0.000 2.357 43 E HA 0.646 4.996 4.350 0.000 0.000 0.264 43 E C -1.405 175.213 176.600 0.031 0.000 1.164 43 E CA -0.460 55.831 56.400 -0.181 0.000 0.893 43 E CB 1.453 31.097 29.700 -0.094 0.000 1.619 43 E HN 1.136 nan 8.360 nan 0.000 0.464 44 G N -0.474 108.325 108.800 -0.001 0.000 2.732 44 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 44 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 44 G C -1.752 173.162 174.900 0.023 0.000 1.448 44 G CA -0.049 45.084 45.100 0.054 0.000 0.911 44 G HN 0.743 nan 8.290 nan 0.000 0.528 45 V N 1.895 121.823 119.914 0.022 0.000 2.882 45 V HA 0.548 4.668 4.120 0.000 0.000 0.295 45 V C -0.520 175.568 176.094 -0.010 0.000 1.273 45 V CA -0.537 61.766 62.300 0.005 0.000 0.949 45 V CB 1.742 33.570 31.823 0.009 0.000 1.071 45 V HN 0.860 nan 8.190 nan 0.000 0.432 46 V N 6.949 126.854 119.914 -0.016 0.000 3.003 46 V HA 0.481 4.601 4.120 0.000 0.000 0.305 46 V C 0.434 176.497 176.094 -0.051 0.000 1.078 46 V CA 0.000 62.288 62.300 -0.021 0.000 1.083 46 V CB 1.312 33.125 31.823 -0.017 0.000 1.039 46 V HN 0.732 nan 8.190 nan 0.000 0.481 47 I N 0.350 120.893 120.570 -0.045 0.000 4.162 47 I HA 0.970 5.140 4.170 0.000 0.000 0.236 47 I C 0.252 176.336 176.117 -0.055 0.000 1.052 47 I CA -0.544 60.716 61.300 -0.066 0.000 1.457 47 I CB 0.795 38.761 38.000 -0.056 0.000 1.329 47 I HN 0.783 nan 8.210 nan 0.000 0.422 48 A N -0.396 122.394 122.820 -0.051 0.000 2.799 48 A HA 0.590 4.910 4.320 0.000 0.000 0.308 48 A C 0.079 177.642 177.584 -0.036 0.000 1.108 48 A CA -0.516 51.495 52.037 -0.044 0.000 0.600 48 A CB -0.059 18.904 19.000 -0.063 0.000 1.452 48 A HN 0.469 nan 8.150 nan 0.000 0.617 49 I N -0.216 120.329 120.570 -0.042 0.000 3.956 49 I HA 0.023 4.193 4.170 0.000 0.000 0.166 49 I C 1.073 177.161 176.117 -0.049 0.000 1.012 49 I CA 0.699 61.978 61.300 -0.035 0.000 1.401 49 I CB -0.509 37.462 38.000 -0.049 0.000 1.262 49 I HN 0.816 nan 8.210 nan 0.000 0.434 50 R N 0.618 121.065 120.500 -0.088 0.000 3.610 50 R HA -0.206 4.134 4.340 0.000 0.000 0.274 50 R C -0.385 175.893 176.300 -0.036 0.000 1.123 50 R CA 0.150 56.189 56.100 -0.101 0.000 0.747 50 R CB -2.763 27.475 30.300 -0.103 0.000 1.149 50 R HN 0.505 nan 8.270 nan 0.000 0.471 51 N N 1.235 119.938 118.700 0.005 0.000 2.206 51 N HA 0.070 4.810 4.740 0.000 0.000 0.226 51 N C 0.357 175.927 175.510 0.100 0.000 1.272 51 N CA 0.555 53.647 53.050 0.069 0.000 0.863 51 N CB 0.338 38.894 38.487 0.114 0.000 1.092 51 N HN 0.392 nan 8.380 nan 0.000 0.440 52 R N -1.056 119.523 120.500 0.133 0.000 2.774 52 R HA 0.579 4.919 4.340 0.000 0.000 0.279 52 R C -1.701 174.714 176.300 0.191 0.000 1.022 52 R CA -0.271 55.920 56.100 0.152 0.000 0.855 52 R CB 0.863 31.229 30.300 0.110 0.000 1.279 52 R HN 0.813 nan 8.270 nan 0.000 0.485 53 G N 1.747 110.666 108.800 0.198 0.000 2.764 53 G HA2 0.153 4.113 3.960 0.000 0.000 0.678 53 G HA3 0.153 4.113 3.960 0.000 0.000 0.678 53 G C -1.765 173.277 174.900 0.236 0.000 1.341 53 G CA -0.669 44.595 45.100 0.273 0.000 0.836 53 G HN 0.266 nan 8.290 nan 0.000 0.632 54 L N 1.708 123.074 121.223 0.238 0.000 2.664 54 L HA 0.612 4.952 4.340 0.000 0.000 0.253 54 L C 2.192 179.172 176.870 0.182 0.000 1.293 54 L CA -0.287 54.678 54.840 0.209 0.000 1.280 54 L CB -0.352 41.825 42.059 0.195 0.000 1.993 54 L HN 0.921 nan 8.230 nan 0.000 0.577 55 H N -0.045 119.063 119.070 0.064 0.000 2.435 55 H HA -0.045 4.511 4.556 -0.000 0.000 0.309 55 H C 1.868 177.250 175.328 0.091 0.000 1.041 55 H CA 1.477 57.543 56.048 0.030 0.000 1.277 55 H CB -1.166 28.606 29.762 0.017 0.000 1.455 55 H HN 0.521 nan 8.280 nan 0.000 0.581 56 S N 1.993 117.442 115.700 -0.418 0.000 2.444 56 S HA -0.124 4.346 4.470 0.000 0.000 0.225 56 S C 1.593 176.170 174.600 -0.038 0.000 1.042 56 S CA 1.079 59.161 58.200 -0.196 0.000 1.132 56 S CB -1.126 61.897 63.200 -0.295 0.000 1.099 56 S HN 0.843 nan 8.310 nan 0.000 0.417 57 A N 2.084 124.824 122.820 -0.133 0.000 2.736 57 A HA 0.600 4.920 4.320 0.000 0.000 0.335 57 A C -0.016 177.577 177.584 0.015 0.000 1.446 57 A CA -1.030 50.962 52.037 -0.074 0.000 1.028 57 A CB -0.722 18.166 19.000 -0.187 0.000 1.154 57 A HN 0.547 nan 8.150 nan 0.000 0.507 58 F N 0.615 120.533 119.950 -0.054 0.000 2.375 58 F HA 0.907 5.434 4.527 0.000 0.000 0.317 58 F C 0.152 175.988 175.800 0.060 0.000 1.124 58 F CA -0.896 57.109 58.000 0.009 0.000 1.050 58 F CB 0.438 39.460 39.000 0.036 0.000 1.314 58 F HN 0.182 nan 8.300 nan 0.000 0.511 59 T N 0.356 114.935 114.554 0.041 0.000 2.883 59 T HA 0.417 4.767 4.350 0.000 0.000 0.296 59 T C 0.721 175.458 174.700 0.063 0.000 1.117 59 T CA -0.561 61.515 62.100 -0.040 0.000 1.006 59 T CB 2.009 70.902 68.868 0.043 0.000 1.191 59 T HN 0.521 nan 8.240 nan 0.000 0.508 60 V N 1.705 121.623 119.914 0.006 0.000 2.262 60 V HA 0.025 4.145 4.120 0.000 0.000 0.232 60 V C 1.197 177.321 176.094 0.049 0.000 1.009 60 V CA 1.560 63.879 62.300 0.031 0.000 0.995 60 V CB -0.721 31.062 31.823 -0.066 0.000 0.646 60 V HN 1.037 nan 8.190 nan 0.000 0.472 61 R N -1.586 118.915 120.500 0.001 0.000 3.387 61 R HA 0.057 4.397 4.340 0.000 0.000 0.267 61 R C -1.471 174.798 176.300 -0.052 0.000 0.884 61 R CA -0.899 55.201 56.100 -0.000 0.000 0.786 61 R CB -0.137 30.173 30.300 0.016 0.000 1.570 61 R HN 0.135 nan 8.270 nan 0.000 0.478 62 K N 1.704 122.067 120.400 -0.061 0.000 2.237 62 K HA 0.145 4.465 4.320 0.000 0.000 0.283 62 K C 1.496 178.007 176.600 -0.149 0.000 1.080 62 K CA -0.118 56.105 56.287 -0.108 0.000 0.965 62 K CB 0.136 32.581 32.500 -0.092 0.000 1.098 62 K HN 0.342 nan 8.250 nan 0.000 0.434 63 I N 1.574 122.011 120.570 -0.221 0.000 2.113 63 I HA -0.359 3.811 4.170 0.000 0.000 0.242 63 I C 1.031 177.024 176.117 -0.208 0.000 1.057 63 I CA 1.717 62.870 61.300 -0.246 0.000 1.314 63 I CB -1.414 36.337 38.000 -0.415 0.000 1.022 63 I HN 0.803 nan 8.210 nan 0.000 0.408 64 S N 1.064 116.622 115.700 -0.237 0.000 3.628 64 S HA -0.263 4.207 4.470 0.000 0.000 0.373 64 S C 0.232 174.746 174.600 -0.143 0.000 0.968 64 S CA 0.758 58.855 58.200 -0.171 0.000 1.215 64 S CB -2.822 60.303 63.200 -0.126 0.000 0.912 64 S HN 0.753 nan 8.310 nan 0.000 0.495 65 N N 0.636 119.233 118.700 -0.171 0.000 2.422 65 N HA 0.418 5.158 4.740 0.000 0.000 0.264 65 N C 1.558 177.022 175.510 -0.078 0.000 1.063 65 N CA 0.036 53.018 53.050 -0.113 0.000 0.959 65 N CB 0.718 39.136 38.487 -0.115 0.000 1.087 65 N HN 0.430 nan 8.380 nan 0.000 0.483 66 G N 2.695 111.463 108.800 -0.053 0.000 2.480 66 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 66 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 66 G C 0.577 175.463 174.900 -0.024 0.000 1.200 66 G CA 0.539 45.617 45.100 -0.037 0.000 0.782 66 G HN 0.725 nan 8.290 nan 0.000 0.554 67 E N 0.687 120.877 120.200 -0.017 0.000 2.760 67 E HA 0.340 4.690 4.350 0.000 0.000 0.268 67 E C 0.911 177.511 176.600 0.001 0.000 0.935 67 E CA 1.252 57.648 56.400 -0.006 0.000 0.960 67 E CB -0.444 29.255 29.700 -0.002 0.000 0.931 67 E HN 1.121 nan 8.360 nan 0.000 0.483 68 G N 1.845 110.647 108.800 0.003 0.000 2.698 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 68 G C 0.839 175.743 174.900 0.005 0.000 1.345 68 G CA -0.491 44.614 45.100 0.009 0.000 0.871 68 G HN 0.735 nan 8.290 nan 0.000 0.540 69 V N -0.278 119.642 119.914 0.010 0.000 2.278 69 V HA -0.066 4.054 4.120 0.000 0.000 0.251 69 V C 1.779 177.873 176.094 0.000 0.000 1.062 69 V CA 3.252 65.556 62.300 0.006 0.000 1.038 69 V CB -0.521 31.308 31.823 0.011 0.000 0.646 69 V HN 0.865 nan 8.190 nan 0.000 0.447 70 E N -2.191 118.011 120.200 0.003 0.000 3.622 70 E HA 0.296 4.646 4.350 0.000 0.000 0.134 70 E C -0.483 176.098 176.600 -0.032 0.000 1.764 70 E CA 0.296 56.685 56.400 -0.017 0.000 1.042 70 E CB 0.691 30.378 29.700 -0.022 0.000 1.968 70 E HN 0.485 nan 8.360 nan 0.000 0.821 71 R N -0.895 119.569 120.500 -0.059 0.000 3.875 71 R HA 0.787 5.127 4.340 0.000 0.000 0.255 71 R C 0.050 176.209 176.300 -0.235 0.000 0.953 71 R CA 0.066 56.064 56.100 -0.171 0.000 0.771 71 R CB 0.305 30.460 30.300 -0.241 0.000 1.781 71 R HN 0.530 nan 8.270 nan 0.000 0.393 72 V N -1.582 118.031 119.914 -0.502 0.000 1.909 72 V HA 0.199 4.319 4.120 0.000 0.000 0.300 72 V C -1.405 174.198 176.094 -0.819 0.000 1.299 72 V CA 0.789 62.841 62.300 -0.414 0.000 1.781 72 V CB -1.257 30.497 31.823 -0.114 0.000 0.881 72 V HN 2.088 nan 8.190 nan 0.000 0.158 73 F N -0.011 119.911 119.950 -0.048 0.000 1.383 73 F HA 0.288 4.815 4.527 -0.000 0.000 0.073 73 F C -0.919 174.834 175.800 -0.078 0.000 0.146 73 F CA 0.897 58.862 58.000 -0.059 0.000 0.296 73 F CB -0.966 37.996 39.000 -0.063 0.000 0.742 73 F HN 1.518 nan 8.300 nan 0.000 0.663 74 Q N 0.944 120.899 119.800 0.258 0.000 2.766 74 Q HA 0.291 4.631 4.340 0.000 0.000 0.240 74 Q C -0.932 175.067 176.000 -0.001 0.000 0.993 74 Q CA 0.019 55.880 55.803 0.098 0.000 1.006 74 Q CB 1.647 30.366 28.738 -0.032 0.000 1.804 74 Q HN 1.189 nan 8.270 nan 0.000 0.464 75 T N 1.697 116.194 114.554 -0.095 0.000 2.909 75 T HA 0.501 4.851 4.350 0.000 0.000 0.289 75 T C -0.228 174.344 174.700 -0.214 0.000 1.005 75 T CA -0.107 61.862 62.100 -0.218 0.000 1.084 75 T CB 0.103 68.812 68.868 -0.265 0.000 0.975 75 T HN 0.556 nan 8.240 nan 0.000 0.509 76 H N 1.733 120.749 119.070 -0.089 0.000 2.848 76 H HA 0.505 5.061 4.556 -0.000 0.000 0.317 76 H C 0.168 175.383 175.328 -0.188 0.000 1.046 76 H CA -0.863 55.095 56.048 -0.149 0.000 1.470 76 H CB -0.010 29.671 29.762 -0.135 0.000 1.483 76 H HN 0.413 nan 8.280 nan 0.000 0.548 77 S N 4.487 120.085 115.700 -0.169 0.000 2.462 77 S HA 0.435 4.905 4.470 0.000 0.000 0.294 77 S C -2.598 171.577 174.600 -0.708 0.000 1.144 77 S CA -1.581 56.520 58.200 -0.164 0.000 1.088 77 S CB 1.802 65.048 63.200 0.077 0.000 1.009 77 S HN 0.683 nan 8.310 nan 0.000 0.484 78 P HA 0.499 nan 4.420 nan 0.000 0.277 78 P C -0.725 176.659 177.300 0.139 0.000 1.271 78 P CA -0.558 62.569 63.100 0.045 0.000 0.795 78 P CB 1.065 32.803 31.700 0.062 0.000 1.101 79 V N 0.081 120.090 119.914 0.158 0.000 3.167 79 V HA 0.086 4.206 4.120 0.000 0.000 0.293 79 V C 1.403 177.560 176.094 0.106 0.000 1.379 79 V CA -0.478 61.912 62.300 0.150 0.000 1.019 79 V CB 1.669 33.484 31.823 -0.012 0.000 1.115 79 V HN 0.430 nan 8.190 nan 0.000 0.442 80 V N 0.423 120.389 119.914 0.085 0.000 2.428 80 V HA -0.130 3.990 4.120 0.000 0.000 0.255 80 V C 0.900 177.030 176.094 0.059 0.000 1.080 80 V CA 2.258 64.593 62.300 0.058 0.000 1.083 80 V CB -0.812 31.038 31.823 0.044 0.000 0.665 80 V HN 0.991 nan 8.190 nan 0.000 0.461 81 D N 0.497 120.940 120.400 0.072 0.000 2.772 81 D HA 0.415 5.055 4.640 0.000 0.000 0.273 81 D C -0.045 176.404 176.300 0.249 0.000 1.233 81 D CA 0.216 54.279 54.000 0.106 0.000 0.984 81 D CB 1.032 41.865 40.800 0.056 0.000 1.000 81 D HN 0.436 nan 8.370 nan 0.000 0.514 82 S N 1.154 116.994 115.700 0.233 0.000 2.569 82 S HA 0.720 5.190 4.470 0.000 0.000 0.280 82 S C -1.205 173.238 174.600 -0.262 0.000 1.111 82 S CA -0.664 57.735 58.200 0.331 0.000 0.887 82 S CB 1.941 65.335 63.200 0.323 0.000 1.095 82 S HN 0.348 nan 8.310 nan 0.000 0.476 83 I N 1.139 121.018 120.570 -1.151 0.000 3.458 83 I HA 0.495 4.665 4.170 0.000 0.000 0.316 83 I C -0.204 175.128 176.117 -1.307 0.000 1.202 83 I CA -0.630 60.146 61.300 -0.874 0.000 0.929 83 I CB 1.817 39.550 38.000 -0.445 0.000 1.340 83 I HN 0.724 nan 8.210 nan 0.000 0.481 84 S N 0.755 116.042 115.700 -0.689 0.000 2.584 84 S HA 0.383 4.853 4.470 0.000 0.000 0.270 84 S C -0.058 174.292 174.600 -0.416 0.000 1.346 84 S CA -0.260 57.617 58.200 -0.537 0.000 1.018 84 S CB 1.551 64.593 63.200 -0.263 0.000 0.899 84 S HN 0.403 nan 8.310 nan 0.000 0.542 85 V N 0.953 120.749 119.914 -0.197 0.000 3.485 85 V HA 0.803 4.923 4.120 0.000 0.000 0.293 85 V C -0.268 175.876 176.094 0.082 0.000 1.253 85 V CA -0.243 62.149 62.300 0.154 0.000 0.991 85 V CB 2.141 34.201 31.823 0.395 0.000 1.252 85 V HN 0.861 nan 8.190 nan 0.000 0.473 86 K N -0.483 119.992 120.400 0.126 0.000 2.228 86 K HA 0.548 4.868 4.320 0.000 0.000 0.261 86 K C -0.515 176.155 176.600 0.117 0.000 0.941 86 K CA -0.589 55.758 56.287 0.100 0.000 0.792 86 K CB 0.888 33.444 32.500 0.092 0.000 1.495 86 K HN 0.714 nan 8.250 nan 0.000 0.387 87 R N 0.368 120.936 120.500 0.112 0.000 2.751 87 R HA 0.650 4.990 4.340 0.000 0.000 0.217 87 R C 0.050 176.402 176.300 0.087 0.000 1.436 87 R CA -0.267 55.901 56.100 0.113 0.000 1.006 87 R CB 0.018 30.386 30.300 0.113 0.000 2.065 87 R HN 0.832 nan 8.270 nan 0.000 0.525 88 R N -1.386 119.158 120.500 0.074 0.000 4.608 88 R HA 0.180 4.520 4.340 0.000 0.000 0.223 88 R C -0.354 175.974 176.300 0.047 0.000 0.896 88 R CA 0.065 56.199 56.100 0.057 0.000 0.620 88 R CB -0.697 29.635 30.300 0.054 0.000 1.980 88 R HN 0.675 nan 8.270 nan 0.000 0.357 89 G N 0.572 109.395 108.800 0.038 0.000 2.483 89 G HA2 0.501 4.461 3.960 0.000 0.000 0.248 89 G HA3 0.501 4.461 3.960 0.000 0.000 0.248 89 G C -0.375 174.546 174.900 0.035 0.000 1.248 89 G CA 0.063 45.182 45.100 0.031 0.000 0.838 89 G HN 0.699 nan 8.290 nan 0.000 0.566 90 A N 2.340 125.177 122.820 0.029 0.000 2.343 90 A HA 0.591 4.912 4.320 0.000 0.000 0.305 90 A C 0.893 178.492 177.584 0.026 0.000 1.308 90 A CA -0.117 51.938 52.037 0.030 0.000 0.949 90 A CB -0.416 18.598 19.000 0.023 0.000 1.148 90 A HN 1.853 nan 8.150 nan 0.000 0.545 91 V N 1.863 121.796 119.914 0.032 0.000 2.554 91 V HA -0.284 3.836 4.120 0.000 0.000 0.181 91 V C 0.802 176.909 176.094 0.021 0.000 2.693 91 V CA 1.413 63.731 62.300 0.029 0.000 2.158 91 V CB -0.943 30.896 31.823 0.027 0.000 1.261 91 V HN 1.293 nan 8.190 nan 0.000 0.475 92 R N 0.001 120.513 120.500 0.020 0.000 3.973 92 R HA 0.515 4.855 4.340 0.000 0.000 0.258 92 R C -1.222 175.089 176.300 0.018 0.000 0.905 92 R CA -0.081 56.028 56.100 0.015 0.000 0.726 92 R CB 0.360 30.666 30.300 0.010 0.000 1.854 92 R HN 1.171 nan 8.270 nan 0.000 0.410 93 K N -1.376 119.033 120.400 0.015 0.000 2.672 93 K HA 0.828 5.148 4.320 0.000 0.000 0.295 93 K C -0.489 176.120 176.600 0.016 0.000 1.042 93 K CA -0.271 56.028 56.287 0.020 0.000 0.869 93 K CB 1.589 34.103 32.500 0.022 0.000 1.541 93 K HN 0.692 nan 8.250 nan 0.000 0.396 94 A N 0.173 123.009 122.820 0.026 0.000 3.557 94 A HA 0.231 4.551 4.320 0.000 0.000 0.112 94 A C -1.205 176.412 177.584 0.054 0.000 1.301 94 A CA 0.500 52.551 52.037 0.024 0.000 1.202 94 A CB -0.359 18.640 19.000 -0.003 0.000 0.861 94 A HN 0.642 nan 8.150 nan 0.000 0.409 95 K N 1.124 121.563 120.400 0.066 0.000 2.335 95 K HA 0.363 4.683 4.320 0.000 0.000 0.341 95 K C -1.239 175.462 176.600 0.168 0.000 1.578 95 K CA -0.069 56.310 56.287 0.153 0.000 1.032 95 K CB -0.124 32.498 32.500 0.202 0.000 1.422 95 K HN 0.930 nan 8.250 nan 0.000 0.478 96 L N 3.472 124.806 121.223 0.186 0.000 2.360 96 L HA 0.511 4.851 4.340 0.000 0.000 0.276 96 L C 0.707 177.811 176.870 0.390 0.000 1.121 96 L CA 0.256 55.201 54.840 0.174 0.000 0.845 96 L CB -1.001 41.130 42.059 0.121 0.000 1.143 96 L HN 0.954 nan 8.230 nan 0.000 0.452 97 Y N 2.394 122.732 120.300 0.063 0.000 2.682 97 Y HA -0.075 4.475 4.550 0.000 0.000 0.450 97 Y C -0.689 175.301 175.900 0.149 0.000 1.541 97 Y CA -0.428 57.730 58.100 0.097 0.000 1.827 97 Y CB -1.470 37.051 38.460 0.102 0.000 1.043 97 Y HN 0.486 nan 8.280 nan 0.000 0.448 98 Y N 3.150 122.754 120.300 -1.159 0.000 2.609 98 Y HA 0.690 5.240 4.550 -0.000 0.000 0.350 98 Y C -1.704 173.905 175.900 -0.486 0.000 1.050 98 Y CA -1.891 55.653 58.100 -0.926 0.000 1.290 98 Y CB 1.258 38.916 38.460 -1.336 0.000 1.094 98 Y HN 0.342 nan 8.280 nan 0.000 0.583 99 L N 6.487 127.318 121.223 -0.653 0.000 2.457 99 L HA 0.531 4.871 4.340 0.000 0.000 0.252 99 L C 0.022 176.597 176.870 -0.491 0.000 1.132 99 L CA -0.429 54.101 54.840 -0.518 0.000 0.938 99 L CB -0.113 41.799 42.059 -0.246 0.000 1.246 99 L HN 0.470 nan 8.230 nan 0.000 0.476 100 R N 1.587 121.676 120.500 -0.685 0.000 2.951 100 R HA 0.185 4.525 4.340 0.000 0.000 0.141 100 R C 0.317 176.476 176.300 -0.235 0.000 0.691 100 R CA 0.207 56.066 56.100 -0.401 0.000 1.548 100 R CB -0.182 29.912 30.300 -0.343 0.000 0.559 100 R HN 0.712 nan 8.270 nan 0.000 0.572 101 E N -0.872 119.236 120.200 -0.153 0.000 3.964 101 E HA -0.339 4.011 4.350 0.000 0.000 0.215 101 E C 0.506 177.047 176.600 -0.099 0.000 1.473 101 E CA 0.900 57.238 56.400 -0.104 0.000 2.344 101 E CB -0.438 29.202 29.700 -0.099 0.000 2.114 101 E HN 0.588 nan 8.360 nan 0.000 0.475 102 R N -1.086 119.366 120.500 -0.079 0.000 4.070 102 R HA -0.220 4.120 4.340 0.000 0.000 0.439 102 R C -0.121 176.139 176.300 -0.066 0.000 0.831 102 R CA 2.444 58.500 56.100 -0.072 0.000 1.684 102 R CB -1.899 28.349 30.300 -0.086 0.000 2.331 102 R HN 0.658 nan 8.270 nan 0.000 0.477 103 T N -1.417 113.096 114.554 -0.068 0.000 2.829 103 T HA 0.505 4.855 4.350 0.000 0.000 0.280 103 T C 0.777 175.450 174.700 -0.045 0.000 0.999 103 T CA 1.176 63.242 62.100 -0.058 0.000 0.983 103 T CB 1.406 70.236 68.868 -0.062 0.000 0.968 103 T HN 0.676 nan 8.240 nan 0.000 0.446 104 G N 2.951 111.730 108.800 -0.036 0.000 2.162 104 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 104 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 104 G C 0.061 174.945 174.900 -0.026 0.000 0.976 104 G CA 0.688 45.771 45.100 -0.027 0.000 0.655 104 G HN 1.002 nan 8.290 nan 0.000 0.533 105 K N -0.839 119.543 120.400 -0.031 0.000 2.800 105 K HA 0.623 4.943 4.320 0.000 0.000 0.275 105 K C -0.482 176.100 176.600 -0.031 0.000 1.294 105 K CA 0.565 56.835 56.287 -0.028 0.000 1.014 105 K CB 0.258 32.740 32.500 -0.029 0.000 1.380 105 K HN 1.231 nan 8.250 nan 0.000 0.543 106 A N 2.018 124.822 122.820 -0.028 0.000 2.646 106 A HA 0.858 5.178 4.320 0.000 0.000 0.312 106 A C -0.682 176.889 177.584 -0.022 0.000 1.245 106 A CA 0.092 52.112 52.037 -0.028 0.000 0.755 106 A CB 0.663 19.643 19.000 -0.033 0.000 1.132 106 A HN 0.663 nan 8.150 nan 0.000 0.458 107 A N 1.542 124.351 122.820 -0.019 0.000 2.726 107 A HA 0.842 5.162 4.320 0.000 0.000 0.248 107 A C 1.094 178.670 177.584 -0.014 0.000 1.249 107 A CA -0.112 51.916 52.037 -0.015 0.000 0.846 107 A CB 0.320 19.312 19.000 -0.013 0.000 1.391 107 A HN 0.734 nan 8.150 nan 0.000 0.497 108 R N 0.243 120.737 120.500 -0.011 0.000 2.104 108 R HA -0.054 4.286 4.340 0.000 0.000 0.219 108 R C 1.899 178.193 176.300 -0.010 0.000 1.150 108 R CA 2.474 58.569 56.100 -0.009 0.000 0.900 108 R CB -1.309 28.986 30.300 -0.007 0.000 0.804 108 R HN 0.866 nan 8.270 nan 0.000 0.448 109 I N -1.049 119.516 120.570 -0.009 0.000 2.657 109 I HA -0.158 4.012 4.170 0.000 0.000 0.261 109 I C 1.127 177.237 176.117 -0.011 0.000 1.212 109 I CA 1.313 62.608 61.300 -0.009 0.000 1.453 109 I CB -0.313 37.683 38.000 -0.007 0.000 1.092 109 I HN 0.033 nan 8.210 nan 0.000 0.452 110 K N 2.050 122.441 120.400 -0.014 0.000 2.044 110 K HA 0.023 4.343 4.320 0.000 0.000 0.204 110 K C 0.972 177.559 176.600 -0.022 0.000 1.049 110 K CA 1.072 57.348 56.287 -0.018 0.000 0.945 110 K CB -0.489 32.000 32.500 -0.018 0.000 0.724 110 K HN 0.731 nan 8.250 nan 0.000 0.440 111 E N 0.727 120.914 120.200 -0.022 0.000 2.312 111 E HA 0.200 4.550 4.350 0.000 0.000 0.259 111 E C -0.536 176.051 176.600 -0.021 0.000 1.122 111 E CA -0.577 55.807 56.400 -0.026 0.000 0.922 111 E CB 0.651 30.335 29.700 -0.026 0.000 1.109 111 E HN 0.039 nan 8.360 nan 0.000 0.442 112 R N -0.845 119.642 120.500 -0.022 0.000 3.863 112 R HA -0.174 4.166 4.340 0.000 0.000 0.313 112 R C -0.497 175.795 176.300 -0.014 0.000 1.202 112 R CA 0.844 56.934 56.100 -0.016 0.000 0.852 112 R CB -1.613 28.680 30.300 -0.011 0.000 1.292 112 R HN 0.571 nan 8.270 nan 0.000 0.519 113 L N 0.079 121.291 121.223 -0.018 0.000 2.466 113 L HA 0.439 4.779 4.340 0.000 0.000 0.258 113 L C -0.382 176.475 176.870 -0.022 0.000 0.973 113 L CA -0.650 54.180 54.840 -0.016 0.000 0.826 113 L CB 1.990 44.041 42.059 -0.013 0.000 1.372 113 L HN 0.026 nan 8.230 nan 0.000 0.409 114 N N 0.000 118.689 118.700 -0.019 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 114 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667