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 3hoz_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 N N 2.059 120.739 118.700 -0.033 0.000 2.314 2 N HA 0.302 5.042 4.740 0.000 0.000 0.200 2 N C -0.022 175.449 175.510 -0.065 0.000 1.135 2 N CA 0.570 53.597 53.050 -0.038 0.000 0.835 2 N CB 0.731 39.204 38.487 -0.024 0.000 0.989 2 N HN 0.431 nan 8.380 nan 0.000 0.478 3 A N 2.731 125.509 122.820 -0.071 0.000 2.520 3 A HA 0.235 4.555 4.320 0.000 0.000 0.245 3 A C -1.514 176.002 177.584 -0.113 0.000 1.072 3 A CA -0.714 51.265 52.037 -0.097 0.000 0.761 3 A CB -0.108 18.846 19.000 -0.078 0.000 1.004 3 A HN 0.101 nan 8.150 nan 0.000 0.499 4 P HA 0.247 nan 4.420 nan 0.000 0.276 4 P C -0.925 176.235 177.300 -0.234 0.000 1.244 4 P CA -0.552 62.437 63.100 -0.186 0.000 0.801 4 P CB 0.719 32.306 31.700 -0.188 0.000 1.006 5 D N 1.613 121.800 120.400 -0.355 0.000 2.390 5 D HA 0.041 4.681 4.640 0.000 0.000 0.249 5 D C 1.595 177.565 176.300 -0.550 0.000 1.144 5 D CA -0.211 53.506 54.000 -0.473 0.000 0.880 5 D CB 0.850 41.195 40.800 -0.758 0.000 1.182 5 D HN 0.186 nan 8.370 nan 0.000 0.451 6 R N 2.535 122.864 120.500 -0.284 0.000 2.133 6 R HA -0.203 4.137 4.340 0.000 0.000 0.247 6 R C 2.024 178.124 176.300 -0.333 0.000 1.151 6 R CA 1.227 57.206 56.100 -0.202 0.000 0.971 6 R CB -0.658 29.623 30.300 -0.032 0.000 0.866 6 R HN 0.606 nan 8.270 nan 0.000 0.447 7 F N 0.152 119.889 119.950 -0.356 0.000 2.407 7 F HA 0.075 4.602 4.527 0.000 0.000 0.299 7 F C 1.444 176.745 175.800 -0.831 0.000 1.097 7 F CA 0.363 57.888 58.000 -0.791 0.000 1.422 7 F CB -0.700 38.049 39.000 -0.418 0.000 1.067 7 F HN -0.066 nan 8.300 nan 0.000 0.539 8 E N 1.275 120.915 120.200 -0.934 0.000 2.396 8 E HA -0.131 4.219 4.350 0.000 0.000 0.200 8 E C 1.976 178.359 176.600 -0.361 0.000 1.023 8 E CA 0.713 56.772 56.400 -0.569 0.000 0.857 8 E CB -0.327 29.045 29.700 -0.546 0.000 0.775 8 E HN 0.580 nan 8.360 nan 0.000 0.525 9 L N -0.150 120.819 121.223 -0.423 0.000 2.376 9 L HA -0.086 4.254 4.340 0.000 0.000 0.219 9 L C 1.527 178.398 176.870 0.002 0.000 1.133 9 L CA 0.721 55.459 54.840 -0.171 0.000 0.816 9 L CB -0.124 41.885 42.059 -0.082 0.000 0.933 9 L HN 0.293 nan 8.230 nan 0.000 0.449 10 F N -3.248 116.744 119.950 0.069 0.000 2.964 10 F HA 0.349 4.876 4.527 0.000 0.000 0.371 10 F C 0.189 176.039 175.800 0.083 0.000 1.026 10 F CA -0.936 57.109 58.000 0.076 0.000 1.106 10 F CB -0.337 38.709 39.000 0.077 0.000 1.135 10 F HN -0.319 nan 8.300 nan 0.000 0.557 11 L N 3.350 124.729 121.223 0.259 0.000 2.255 11 L HA 0.373 4.713 4.340 0.000 0.000 0.289 11 L C -0.399 176.553 176.870 0.136 0.000 1.046 11 L CA -0.978 54.026 54.840 0.274 0.000 0.816 11 L CB 1.308 43.558 42.059 0.318 0.000 1.197 11 L HN 0.021 nan 8.230 nan 0.000 0.427 12 L N 3.561 124.848 121.223 0.107 0.000 2.584 12 L HA 0.139 4.479 4.340 0.000 0.000 0.272 12 L C 1.006 177.901 176.870 0.042 0.000 1.195 12 L CA 0.658 55.528 54.840 0.051 0.000 0.920 12 L CB 0.601 42.681 42.059 0.034 0.000 1.173 12 L HN 0.608 nan 8.230 nan 0.000 0.489 13 G N 3.450 112.259 108.800 0.015 0.000 2.569 13 G HA2 0.078 4.038 3.960 0.000 0.000 0.249 13 G HA3 0.078 4.038 3.960 0.000 0.000 0.249 13 G C -0.240 174.662 174.900 0.005 0.000 1.216 13 G CA -0.611 44.497 45.100 0.012 0.000 0.845 13 G HN 0.758 nan 8.290 nan 0.000 0.568 14 E N 0.181 120.386 120.200 0.008 0.000 3.072 14 E HA 0.149 4.499 4.350 0.000 0.000 0.241 14 E C 1.116 177.711 176.600 -0.009 0.000 0.962 14 E CA 0.829 57.230 56.400 0.001 0.000 0.955 14 E CB -0.581 29.119 29.700 0.001 0.000 0.899 14 E HN 1.298 nan 8.360 nan 0.000 0.547 15 G N 4.064 112.859 108.800 -0.009 0.000 2.353 15 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 15 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 15 G C -0.534 174.354 174.900 -0.020 0.000 1.077 15 G CA 0.453 45.544 45.100 -0.014 0.000 1.098 15 G HN 0.596 nan 8.290 nan 0.000 0.511 16 E N -0.769 119.419 120.200 -0.021 0.000 2.383 16 E HA 0.659 5.009 4.350 0.000 0.000 0.275 16 E C -0.709 175.872 176.600 -0.032 0.000 0.918 16 E CA -0.785 55.598 56.400 -0.029 0.000 0.764 16 E CB 2.168 31.850 29.700 -0.030 0.000 1.252 16 E HN 0.301 nan 8.360 nan 0.000 0.449 17 S N 0.788 116.460 115.700 -0.046 0.000 2.536 17 S HA 0.235 4.705 4.470 0.000 0.000 0.298 17 S C 0.730 175.280 174.600 -0.084 0.000 1.083 17 S CA -0.620 57.545 58.200 -0.059 0.000 0.995 17 S CB 1.137 64.296 63.200 -0.067 0.000 1.058 17 S HN 0.437 nan 8.310 nan 0.000 0.488 18 K N 2.207 122.555 120.400 -0.088 0.000 2.000 18 K HA -0.035 4.285 4.320 0.000 0.000 0.218 18 K C 0.683 177.144 176.600 -0.232 0.000 1.053 18 K CA 1.537 57.751 56.287 -0.122 0.000 0.946 18 K CB -0.683 31.749 32.500 -0.112 0.000 0.723 18 K HN 0.625 nan 8.250 nan 0.000 0.446 19 L N 0.575 121.629 121.223 -0.281 0.000 2.399 19 L HA 0.302 4.642 4.340 0.000 0.000 0.265 19 L C 0.312 177.050 176.870 -0.219 0.000 1.089 19 L CA -0.537 54.077 54.840 -0.378 0.000 0.802 19 L CB 0.926 42.733 42.059 -0.420 0.000 1.180 19 L HN 0.074 nan 8.230 nan 0.000 0.454 20 K N 3.049 123.330 120.400 -0.198 0.000 2.635 20 K HA 0.405 4.725 4.320 0.000 0.000 0.266 20 K C -1.797 174.753 176.600 -0.083 0.000 1.033 20 K CA -0.374 55.849 56.287 -0.108 0.000 0.919 20 K CB 1.306 33.761 32.500 -0.075 0.000 1.289 20 K HN 0.551 nan 8.250 nan 0.000 0.463 21 I N 2.711 123.244 120.570 -0.062 0.000 2.355 21 I HA 0.373 4.543 4.170 0.000 0.000 0.288 21 I C -0.559 175.551 176.117 -0.011 0.000 0.999 21 I CA -0.810 60.471 61.300 -0.032 0.000 1.163 21 I CB 1.499 39.478 38.000 -0.035 0.000 1.316 21 I HN 0.330 nan 8.210 nan 0.000 0.454 22 D N 8.130 128.533 120.400 0.006 0.000 2.375 22 D HA 0.304 4.944 4.640 0.000 0.000 0.247 22 D C -2.521 173.788 176.300 0.015 0.000 1.061 22 D CA -1.119 52.887 54.000 0.009 0.000 0.834 22 D CB 2.759 43.566 40.800 0.012 0.000 1.247 22 D HN 0.307 nan 8.370 nan 0.000 0.489 23 P HA 0.010 nan 4.420 nan 0.000 0.275 23 P C -0.100 177.205 177.300 0.008 0.000 1.276 23 P CA -0.256 62.850 63.100 0.009 0.000 0.782 23 P CB 0.810 32.513 31.700 0.005 0.000 0.851 24 D N 3.541 123.947 120.400 0.009 0.000 2.451 24 D HA -0.022 4.618 4.640 0.000 0.000 0.254 24 D C 0.886 177.180 176.300 -0.010 0.000 1.204 24 D CA 0.482 54.482 54.000 -0.002 0.000 0.896 24 D CB 0.784 41.577 40.800 -0.010 0.000 1.136 24 D HN 0.294 nan 8.370 nan 0.000 0.499 25 T N 2.717 117.264 114.554 -0.011 0.000 3.043 25 T HA -0.063 4.287 4.350 0.000 0.000 0.263 25 T C 1.741 176.429 174.700 -0.020 0.000 1.094 25 T CA 0.162 62.255 62.100 -0.013 0.000 1.127 25 T CB 0.329 69.192 68.868 -0.009 0.000 0.905 25 T HN 0.290 nan 8.240 nan 0.000 0.490 26 K N 2.287 122.670 120.400 -0.029 0.000 2.020 26 K HA 0.121 4.441 4.320 0.000 0.000 0.212 26 K C 1.298 177.872 176.600 -0.044 0.000 1.050 26 K CA 1.253 57.516 56.287 -0.039 0.000 0.929 26 K CB -0.656 31.812 32.500 -0.054 0.000 0.714 26 K HN 0.539 nan 8.250 nan 0.000 0.443 27 A N 1.761 124.550 122.820 -0.052 0.000 2.313 27 A HA 0.557 4.877 4.320 0.000 0.000 0.323 27 A C -2.490 175.077 177.584 -0.029 0.000 1.133 27 A CA -1.495 50.513 52.037 -0.049 0.000 0.847 27 A CB 1.120 20.073 19.000 -0.078 0.000 1.308 27 A HN -0.014 nan 8.150 nan 0.000 0.475 28 P HA 0.190 nan 4.420 nan 0.000 0.286 28 P C -0.622 176.678 177.300 -0.000 0.000 1.261 28 P CA -0.378 62.719 63.100 -0.006 0.000 0.821 28 P CB 0.813 32.512 31.700 -0.001 0.000 1.013 29 N N 0.222 118.924 118.700 0.004 0.000 2.614 29 N HA -0.170 4.570 4.740 0.000 0.000 0.276 29 N C -1.133 174.380 175.510 0.005 0.000 1.119 29 N CA 1.270 54.324 53.050 0.007 0.000 0.742 29 N CB -1.218 37.279 38.487 0.015 0.000 0.900 29 N HN 0.758 nan 8.380 nan 0.000 0.549 30 A N -0.014 122.809 122.820 0.006 0.000 2.594 30 A HA 0.707 5.027 4.320 0.000 0.000 0.296 30 A C -0.856 176.742 177.584 0.023 0.000 1.056 30 A CA -0.400 51.649 52.037 0.020 0.000 0.693 30 A CB 1.750 20.758 19.000 0.013 0.000 1.278 30 A HN 0.174 nan 8.150 nan 0.000 0.408 31 V N -0.062 119.880 119.914 0.047 0.000 3.160 31 V HA 0.765 4.885 4.120 0.000 0.000 0.310 31 V C -0.784 175.360 176.094 0.084 0.000 1.181 31 V CA -0.756 61.573 62.300 0.049 0.000 1.047 31 V CB 2.203 34.048 31.823 0.036 0.000 1.068 31 V HN 0.950 nan 8.190 nan 0.000 0.441 32 V N 2.535 122.496 119.914 0.078 0.000 2.443 32 V HA 0.540 4.660 4.120 0.000 0.000 0.293 32 V C -0.649 175.508 176.094 0.106 0.000 1.021 32 V CA -0.229 62.138 62.300 0.112 0.000 0.848 32 V CB 1.401 33.280 31.823 0.093 0.000 0.998 32 V HN 0.643 nan 8.190 nan 0.000 0.424 33 I N 3.184 123.853 120.570 0.165 0.000 2.377 33 I HA 0.447 4.617 4.170 0.000 0.000 0.293 33 I C 0.332 176.567 176.117 0.196 0.000 0.987 33 I CA -0.222 61.152 61.300 0.123 0.000 1.185 33 I CB 1.886 39.963 38.000 0.128 0.000 1.341 33 I HN 0.420 nan 8.210 nan 0.000 0.455 34 T N 6.195 120.777 114.554 0.047 0.000 2.744 34 T HA 0.455 4.805 4.350 0.000 0.000 0.291 34 T C -0.540 174.112 174.700 -0.079 0.000 0.957 34 T CA -0.155 61.975 62.100 0.050 0.000 1.002 34 T CB 0.123 68.997 68.868 0.011 0.000 0.919 34 T HN 0.113 nan 8.240 nan 0.000 0.468 35 F N 3.278 122.961 119.950 -0.444 0.000 2.361 35 F HA 0.351 4.878 4.527 0.000 0.000 0.364 35 F C 0.992 176.559 175.800 -0.389 0.000 1.120 35 F CA -1.092 56.578 58.000 -0.550 0.000 1.102 35 F CB 0.743 39.023 39.000 -1.201 0.000 1.183 35 F HN 0.353 nan 8.300 nan 0.000 0.476 36 E N 3.256 123.402 120.200 -0.091 0.000 2.349 36 E HA 0.152 4.502 4.350 0.000 0.000 0.265 36 E C 0.058 176.658 176.600 0.001 0.000 1.064 36 E CA -0.421 55.954 56.400 -0.042 0.000 0.886 36 E CB 0.685 30.360 29.700 -0.041 0.000 1.036 36 E HN 0.273 nan 8.360 nan 0.000 0.413 37 K N 1.968 122.386 120.400 0.029 0.000 4.040 37 K HA -0.207 4.113 4.320 0.000 0.000 0.279 37 K C -0.195 176.477 176.600 0.121 0.000 0.890 37 K CA 0.946 57.279 56.287 0.078 0.000 0.782 37 K CB -0.985 31.569 32.500 0.089 0.000 1.613 37 K HN 0.455 nan 8.250 nan 0.000 0.440 38 E N 0.004 120.287 120.200 0.138 0.000 2.449 38 E HA 0.435 4.785 4.350 0.000 0.000 0.278 38 E C -0.139 176.638 176.600 0.295 0.000 1.059 38 E CA -0.427 56.103 56.400 0.216 0.000 0.854 38 E CB 1.626 31.462 29.700 0.227 0.000 1.465 38 E HN 0.347 nan 8.360 nan 0.000 0.462 39 D N -1.688 118.914 120.400 0.336 0.000 3.557 39 D HA 0.150 4.790 4.640 0.000 0.000 0.331 39 D C 0.927 177.156 176.300 -0.117 0.000 1.442 39 D CA -0.309 53.795 54.000 0.173 0.000 0.971 39 D CB 0.013 40.886 40.800 0.121 0.000 1.423 39 D HN 0.342 nan 8.370 nan 0.000 0.604 40 H N 0.135 119.184 119.070 -0.033 0.000 2.290 40 H HA -0.076 4.480 4.556 0.000 0.000 0.298 40 H C 1.593 176.776 175.328 -0.241 0.000 1.087 40 H CA 2.353 58.308 56.048 -0.156 0.000 1.291 40 H CB -0.528 29.235 29.762 0.001 0.000 1.369 40 H HN 0.447 nan 8.280 nan 0.000 0.492 41 T N 1.602 116.167 114.554 0.019 0.000 2.522 41 T HA -0.242 4.108 4.350 0.000 0.000 0.253 41 T C 2.238 176.878 174.700 -0.101 0.000 1.218 41 T CA 2.112 64.200 62.100 -0.021 0.000 1.155 41 T CB -0.661 68.220 68.868 0.022 0.000 0.855 41 T HN 0.062 nan 8.240 nan 0.000 0.435 42 L N 0.430 121.597 121.223 -0.094 0.000 2.023 42 L HA 0.158 4.498 4.340 0.000 0.000 0.205 42 L C 2.642 179.281 176.870 -0.386 0.000 1.073 42 L CA 2.095 56.871 54.840 -0.105 0.000 0.745 42 L CB -1.310 40.808 42.059 0.099 0.000 0.900 42 L HN 0.379 nan 8.230 nan 0.000 0.435 43 G N -0.657 107.601 108.800 -0.904 0.000 2.679 43 G HA2 -0.450 3.510 3.960 0.000 0.000 0.217 43 G HA3 -0.450 3.510 3.960 0.000 0.000 0.217 43 G C 1.452 175.531 174.900 -1.368 0.000 1.267 43 G CA 1.095 45.086 45.100 -1.848 0.000 0.799 43 G HN 0.475 nan 8.290 nan 0.000 0.606 44 N N 0.154 118.171 118.700 -1.138 0.000 2.111 44 N HA -0.164 4.577 4.740 0.000 0.000 0.197 44 N C 2.095 177.452 175.510 -0.255 0.000 1.011 44 N CA 1.694 54.513 53.050 -0.384 0.000 0.880 44 N CB -0.410 38.041 38.487 -0.060 0.000 1.031 44 N HN 0.276 nan 8.380 nan 0.000 0.444 45 L N 0.503 121.571 121.223 -0.257 0.000 2.005 45 L HA 0.086 4.426 4.340 0.000 0.000 0.207 45 L C 1.991 178.781 176.870 -0.134 0.000 1.072 45 L CA 1.405 56.155 54.840 -0.150 0.000 0.744 45 L CB -0.497 41.493 42.059 -0.114 0.000 0.895 45 L HN 0.268 nan 8.230 nan 0.000 0.433 46 I N -0.983 119.481 120.570 -0.177 0.000 2.756 46 I HA -0.190 3.980 4.170 0.000 0.000 0.262 46 I C 2.449 178.507 176.117 -0.098 0.000 1.225 46 I CA 0.409 61.648 61.300 -0.101 0.000 1.472 46 I CB -0.465 37.489 38.000 -0.077 0.000 1.094 46 I HN 0.279 nan 8.210 nan 0.000 0.454 47 R N 1.477 121.881 120.500 -0.161 0.000 2.066 47 R HA 0.041 4.381 4.340 0.000 0.000 0.224 47 R C 2.293 178.557 176.300 -0.060 0.000 1.122 47 R CA 1.496 57.545 56.100 -0.086 0.000 0.974 47 R CB -0.503 29.787 30.300 -0.016 0.000 0.871 47 R HN 0.301 nan 8.270 nan 0.000 0.435 48 A N 1.722 124.505 122.820 -0.061 0.000 1.841 48 A HA -0.182 4.138 4.320 0.000 0.000 0.216 48 A C 2.035 179.600 177.584 -0.032 0.000 1.199 48 A CA 1.601 53.612 52.037 -0.042 0.000 0.621 48 A CB -0.669 18.306 19.000 -0.041 0.000 0.835 48 A HN 0.285 nan 8.150 nan 0.000 0.445 49 E N -0.249 119.935 120.200 -0.027 0.000 2.065 49 E HA -0.219 4.131 4.350 0.000 0.000 0.201 49 E C 1.990 178.590 176.600 -0.000 0.000 1.016 49 E CA 1.266 57.660 56.400 -0.008 0.000 0.818 49 E CB -0.670 29.030 29.700 -0.001 0.000 0.749 49 E HN 0.593 nan 8.360 nan 0.000 0.453 50 L N 0.202 121.422 121.223 -0.004 0.000 2.270 50 L HA -0.202 4.138 4.340 0.000 0.000 0.217 50 L C 1.799 178.662 176.870 -0.011 0.000 1.107 50 L CA 0.368 55.209 54.840 0.001 0.000 0.772 50 L CB -0.039 42.016 42.059 -0.006 0.000 0.902 50 L HN 0.077 nan 8.230 nan 0.000 0.439 51 L N -0.336 120.872 121.223 -0.025 0.000 2.672 51 L HA 0.062 4.403 4.340 0.000 0.000 0.236 51 L C 1.201 178.066 176.870 -0.009 0.000 1.186 51 L CA 0.636 55.456 54.840 -0.033 0.000 0.977 51 L CB -0.619 41.410 42.059 -0.051 0.000 1.203 51 L HN 0.231 nan 8.230 nan 0.000 0.448 52 N N -1.786 116.919 118.700 0.009 0.000 2.529 52 N HA 0.003 4.743 4.740 0.000 0.000 0.231 52 N C 0.210 175.744 175.510 0.040 0.000 1.072 52 N CA -0.031 53.031 53.050 0.020 0.000 0.854 52 N CB 0.258 38.755 38.487 0.017 0.000 1.465 52 N HN 0.179 nan 8.380 nan 0.000 0.452 53 D N 3.335 123.771 120.400 0.060 0.000 2.503 53 D HA -0.101 4.539 4.640 0.000 0.000 0.280 53 D C 1.211 177.575 176.300 0.106 0.000 1.405 53 D CA 0.058 54.121 54.000 0.106 0.000 1.049 53 D CB 0.331 41.229 40.800 0.163 0.000 1.127 53 D HN 0.282 nan 8.370 nan 0.000 0.551 54 R N 2.589 123.138 120.500 0.082 0.000 2.421 54 R HA -0.116 4.224 4.340 0.000 0.000 0.208 54 R C 0.575 176.937 176.300 0.103 0.000 1.103 54 R CA 0.793 56.935 56.100 0.072 0.000 1.065 54 R CB -0.050 30.279 30.300 0.048 0.000 0.839 54 R HN 0.190 nan 8.270 nan 0.000 0.480 55 K N 0.487 120.992 120.400 0.174 0.000 2.372 55 K HA 0.190 4.510 4.320 0.000 0.000 0.200 55 K C -0.571 176.169 176.600 0.233 0.000 1.022 55 K CA -0.138 56.309 56.287 0.267 0.000 1.125 55 K CB 1.397 34.159 32.500 0.437 0.000 0.855 55 K HN -0.060 nan 8.250 nan 0.000 0.524 56 V N 2.547 122.540 119.914 0.132 0.000 2.304 56 V HA 0.118 4.238 4.120 0.000 0.000 0.269 56 V C 1.077 177.205 176.094 0.057 0.000 1.036 56 V CA -0.164 62.164 62.300 0.046 0.000 0.840 56 V CB 0.932 32.767 31.823 0.020 0.000 1.036 56 V HN 0.283 nan 8.190 nan 0.000 0.466 57 L N 4.333 125.602 121.223 0.077 0.000 2.141 57 L HA 0.076 4.416 4.340 0.000 0.000 0.209 57 L C 0.488 177.464 176.870 0.177 0.000 1.094 57 L CA 1.695 56.601 54.840 0.110 0.000 0.763 57 L CB -0.039 42.086 42.059 0.109 0.000 0.908 57 L HN 0.556 nan 8.230 nan 0.000 0.437 58 F N -0.735 119.220 119.950 0.008 0.000 2.641 58 F HA 0.656 5.183 4.527 0.000 0.000 0.308 58 F C -1.308 174.502 175.800 0.018 0.000 1.105 58 F CA -0.768 57.240 58.000 0.013 0.000 0.964 58 F CB 1.484 40.491 39.000 0.012 0.000 1.294 58 F HN -0.315 nan 8.300 nan 0.000 0.442 59 A N 3.747 125.909 122.820 -1.096 0.000 2.512 59 A HA 0.913 5.233 4.320 0.000 0.000 0.294 59 A C -1.842 175.295 177.584 -0.744 0.000 1.054 59 A CA 0.100 51.753 52.037 -0.639 0.000 0.756 59 A CB 0.854 19.705 19.000 -0.248 0.000 1.293 59 A HN 2.019 nan 8.150 nan 0.000 0.395 60 A N 1.117 123.715 122.820 -0.370 0.000 2.608 60 A HA 0.900 5.220 4.320 0.000 0.000 0.292 60 A C -1.381 176.275 177.584 0.119 0.000 1.066 60 A CA -0.126 51.832 52.037 -0.132 0.000 0.676 60 A CB 0.922 19.849 19.000 -0.121 0.000 1.277 60 A HN 2.316 nan 8.150 nan 0.000 0.413 61 Y N -0.141 120.139 120.300 -0.034 0.000 2.571 61 Y HA 0.803 5.353 4.550 0.000 0.000 0.341 61 Y C -0.979 174.913 175.900 -0.013 0.000 1.076 61 Y CA -0.856 57.239 58.100 -0.009 0.000 1.029 61 Y CB 1.639 40.007 38.460 -0.153 0.000 1.308 61 Y HN 0.908 nan 8.280 nan 0.000 0.461 62 K N 2.136 122.447 120.400 -0.147 0.000 2.527 62 K HA 0.664 4.984 4.320 0.000 0.000 0.260 62 K C -1.669 174.977 176.600 0.077 0.000 0.937 62 K CA -1.097 55.061 56.287 -0.216 0.000 0.826 62 K CB 2.752 35.190 32.500 -0.103 0.000 1.359 62 K HN 0.864 nan 8.250 nan 0.000 0.434 63 V N 0.392 120.319 119.914 0.022 0.000 2.353 63 V HA 0.183 4.303 4.120 0.000 0.000 0.264 63 V C 1.153 177.296 176.094 0.082 0.000 1.049 63 V CA -0.406 61.951 62.300 0.094 0.000 0.896 63 V CB 0.875 32.681 31.823 -0.028 0.000 1.025 63 V HN 0.870 nan 8.190 nan 0.000 0.475 64 E N 2.832 123.105 120.200 0.121 0.000 2.095 64 E HA -0.244 4.106 4.350 0.000 0.000 0.212 64 E C 0.593 177.237 176.600 0.073 0.000 1.044 64 E CA 2.679 59.134 56.400 0.091 0.000 0.857 64 E CB -0.090 29.680 29.700 0.117 0.000 0.764 64 E HN 1.072 nan 8.360 nan 0.000 0.462 65 H N -1.923 117.102 119.070 -0.076 0.000 3.129 65 H HA 0.086 4.642 4.556 0.000 0.000 0.342 65 H C -2.090 173.175 175.328 -0.104 0.000 1.092 65 H CA -0.946 54.993 56.048 -0.182 0.000 1.310 65 H CB 1.961 31.488 29.762 -0.391 0.000 1.932 65 H HN -0.227 nan 8.280 nan 0.000 0.507 66 P HA -0.306 nan 4.420 nan 0.000 0.222 66 P C 1.404 178.964 177.300 0.434 0.000 1.159 66 P CA 1.695 64.871 63.100 0.126 0.000 0.920 66 P CB -0.093 31.607 31.700 0.000 0.000 0.793 67 F N -1.186 118.984 119.950 0.367 0.000 2.184 67 F HA -0.140 4.387 4.527 0.000 0.000 0.301 67 F C 1.460 177.604 175.800 0.574 0.000 1.076 67 F CA 0.170 58.360 58.000 0.317 0.000 1.295 67 F CB -0.443 38.611 39.000 0.090 0.000 1.026 67 F HN -0.151 nan 8.300 nan 0.000 0.494 68 F N 0.205 120.343 119.950 0.312 0.000 2.388 68 F HA 0.468 4.995 4.527 0.000 0.000 0.358 68 F C 0.412 176.287 175.800 0.125 0.000 1.122 68 F CA -1.465 56.628 58.000 0.155 0.000 1.056 68 F CB 0.986 40.051 39.000 0.108 0.000 1.155 68 F HN -0.317 nan 8.300 nan 0.000 0.461 69 A N 6.176 129.147 122.820 0.251 0.000 2.770 69 A HA 0.412 4.732 4.320 0.000 0.000 0.292 69 A C 0.113 177.791 177.584 0.157 0.000 1.604 69 A CA 0.014 52.156 52.037 0.175 0.000 1.271 69 A CB -0.650 18.416 19.000 0.110 0.000 1.075 69 A HN 0.977 nan 8.150 nan 0.000 0.573 70 R N 0.503 121.118 120.500 0.193 0.000 3.062 70 R HA 0.632 4.972 4.340 0.000 0.000 0.279 70 R C -1.230 175.206 176.300 0.227 0.000 1.003 70 R CA -0.826 55.352 56.100 0.130 0.000 0.872 70 R CB 0.506 30.869 30.300 0.105 0.000 1.280 70 R HN 0.933 nan 8.270 nan 0.000 0.516 71 F N -1.281 118.747 119.950 0.131 0.000 2.678 71 F HA 0.637 5.164 4.527 0.000 0.000 0.308 71 F C -1.494 174.413 175.800 0.179 0.000 1.118 71 F CA -1.222 56.852 58.000 0.123 0.000 0.959 71 F CB 1.850 40.905 39.000 0.092 0.000 1.305 71 F HN 0.449 nan 8.300 nan 0.000 0.443 72 K N 2.191 122.846 120.400 0.425 0.000 2.130 72 K HA 0.693 5.013 4.320 0.000 0.000 0.268 72 K C -1.695 175.182 176.600 0.463 0.000 0.983 72 K CA -1.018 55.479 56.287 0.349 0.000 0.893 72 K CB 2.296 34.930 32.500 0.224 0.000 1.066 72 K HN 0.726 nan 8.250 nan 0.000 0.450 73 L N 2.653 124.134 121.223 0.430 0.000 2.372 73 L HA 0.373 4.713 4.340 0.000 0.000 0.274 73 L C -0.937 176.117 176.870 0.308 0.000 0.988 73 L CA -0.364 54.710 54.840 0.391 0.000 0.833 73 L CB 1.478 43.791 42.059 0.423 0.000 1.236 73 L HN 0.535 nan 8.230 nan 0.000 0.410 74 R N 5.808 126.486 120.500 0.297 0.000 2.255 74 R HA 0.693 5.033 4.340 0.000 0.000 0.326 74 R C -1.407 175.097 176.300 0.340 0.000 0.986 74 R CA -0.434 55.854 56.100 0.314 0.000 0.847 74 R CB 0.673 31.195 30.300 0.372 0.000 1.111 74 R HN 0.777 nan 8.270 nan 0.000 0.452 75 I N 4.086 124.801 120.570 0.242 0.000 2.418 75 I HA 0.242 4.412 4.170 0.000 0.000 0.287 75 I C -0.635 175.571 176.117 0.148 0.000 1.008 75 I CA -0.732 60.673 61.300 0.175 0.000 1.104 75 I CB 2.069 40.120 38.000 0.085 0.000 1.264 75 I HN 0.556 nan 8.210 nan 0.000 0.438 76 Q N 5.731 125.642 119.800 0.185 0.000 2.330 76 Q HA 0.659 4.999 4.340 0.000 0.000 0.269 76 Q C -0.958 175.071 176.000 0.048 0.000 1.022 76 Q CA -0.509 55.364 55.803 0.115 0.000 0.796 76 Q CB 2.109 30.946 28.738 0.166 0.000 1.271 76 Q HN 0.781 nan 8.270 nan 0.000 0.450 77 T N -0.160 114.382 114.554 -0.021 0.000 2.907 77 T HA 0.514 4.864 4.350 0.000 0.000 0.290 77 T C -0.028 174.688 174.700 0.027 0.000 1.066 77 T CA -0.730 61.335 62.100 -0.058 0.000 1.012 77 T CB 1.493 70.165 68.868 -0.325 0.000 1.184 77 T HN 0.475 nan 8.240 nan 0.000 0.522 78 T N 1.955 116.570 114.554 0.102 0.000 2.903 78 T HA 0.214 4.565 4.350 0.000 0.000 0.314 78 T C 0.528 175.308 174.700 0.132 0.000 1.078 78 T CA -0.069 62.107 62.100 0.126 0.000 1.114 78 T CB 0.420 69.385 68.868 0.161 0.000 0.987 78 T HN 0.844 nan 8.240 nan 0.000 0.548 79 E N 0.684 120.940 120.200 0.093 0.000 2.516 79 E HA 0.165 4.515 4.350 0.000 0.000 0.270 79 E C 1.534 178.200 176.600 0.111 0.000 1.130 79 E CA 1.426 57.875 56.400 0.081 0.000 1.023 79 E CB -0.404 29.331 29.700 0.057 0.000 1.004 79 E HN 0.823 nan 8.360 nan 0.000 0.463 80 G N 1.975 110.831 108.800 0.092 0.000 2.249 80 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 80 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 80 G C 0.051 175.049 174.900 0.163 0.000 0.979 80 G CA 1.011 46.169 45.100 0.097 0.000 0.644 80 G HN 0.619 nan 8.290 nan 0.000 0.546 81 Y N 1.484 121.797 120.300 0.022 0.000 2.342 81 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 81 Y C -0.369 175.548 175.900 0.028 0.000 0.965 81 Y CA -1.207 56.907 58.100 0.025 0.000 1.159 81 Y CB 0.995 39.472 38.460 0.027 0.000 1.157 81 Y HN 0.167 nan 8.280 nan 0.000 0.486 82 D N 9.189 129.749 120.400 0.266 0.000 2.277 82 D HA 0.107 4.747 4.640 0.000 0.000 0.249 82 D C -1.823 174.389 176.300 -0.146 0.000 1.134 82 D CA -2.098 51.925 54.000 0.038 0.000 0.863 82 D CB 2.219 43.062 40.800 0.071 0.000 1.143 82 D HN 0.363 nan 8.370 nan 0.000 0.458 83 P HA -0.200 nan 4.420 nan 0.000 0.216 83 P C 1.019 178.258 177.300 -0.102 0.000 1.153 83 P CA 1.203 64.162 63.100 -0.234 0.000 0.858 83 P CB 0.403 32.033 31.700 -0.116 0.000 0.789 84 K N -0.200 120.180 120.400 -0.033 0.000 2.107 84 K HA -0.190 4.130 4.320 0.000 0.000 0.211 84 K C 1.918 178.537 176.600 0.031 0.000 1.049 84 K CA 1.856 58.146 56.287 0.005 0.000 0.927 84 K CB -0.596 31.910 32.500 0.011 0.000 0.714 84 K HN 0.249 nan 8.250 nan 0.000 0.452 85 D N 0.587 121.026 120.400 0.064 0.000 2.084 85 D HA -0.130 4.510 4.640 0.000 0.000 0.196 85 D C 2.018 178.412 176.300 0.158 0.000 0.985 85 D CA 1.345 55.433 54.000 0.147 0.000 0.826 85 D CB -0.233 40.735 40.800 0.280 0.000 0.978 85 D HN 0.207 nan 8.370 nan 0.000 0.456 86 A N 1.297 124.165 122.820 0.079 0.000 1.958 86 A HA -0.221 4.100 4.320 0.000 0.000 0.221 86 A C 2.175 179.797 177.584 0.063 0.000 1.178 86 A CA 1.401 53.467 52.037 0.048 0.000 0.642 86 A CB -0.724 18.099 19.000 -0.294 0.000 0.816 86 A HN 0.260 nan 8.150 nan 0.000 0.453 87 L N -0.453 120.797 121.223 0.045 0.000 2.044 87 L HA -0.082 4.258 4.340 0.000 0.000 0.205 87 L C 2.153 179.071 176.870 0.082 0.000 1.075 87 L CA 2.223 57.109 54.840 0.076 0.000 0.747 87 L CB -0.717 41.395 42.059 0.088 0.000 0.903 87 L HN 0.350 nan 8.230 nan 0.000 0.435 88 K N -0.040 120.404 120.400 0.075 0.000 2.001 88 K HA -0.206 4.114 4.320 0.000 0.000 0.214 88 K C 1.913 178.555 176.600 0.071 0.000 1.050 88 K CA 1.872 58.200 56.287 0.068 0.000 0.934 88 K CB -0.511 32.029 32.500 0.066 0.000 0.718 88 K HN 0.486 nan 8.250 nan 0.000 0.443 89 N N 1.074 119.826 118.700 0.087 0.000 2.000 89 N HA -0.224 4.516 4.740 0.000 0.000 0.198 89 N C 1.967 177.516 175.510 0.065 0.000 1.057 89 N CA 1.671 54.767 53.050 0.078 0.000 0.858 89 N CB -0.697 37.853 38.487 0.104 0.000 1.057 89 N HN 0.226 nan 8.380 nan 0.000 0.423 90 A N 1.190 124.052 122.820 0.070 0.000 2.009 90 A HA -0.239 4.081 4.320 0.000 0.000 0.222 90 A C 2.787 180.399 177.584 0.046 0.000 1.175 90 A CA 1.752 53.820 52.037 0.053 0.000 0.651 90 A CB -1.209 17.821 19.000 0.050 0.000 0.815 90 A HN 0.511 nan 8.150 nan 0.000 0.459 91 C N -0.957 118.377 119.300 0.058 0.000 2.496 91 C HA -0.096 4.364 4.460 0.000 0.000 0.281 91 C C 2.714 177.729 174.990 0.041 0.000 1.250 91 C CA 1.056 60.108 59.018 0.055 0.000 1.717 91 C CB -1.487 26.292 27.740 0.066 0.000 2.082 91 C HN 0.695 nan 8.230 nan 0.000 0.472 92 N N 0.738 119.462 118.700 0.040 0.000 2.021 92 N HA -0.182 4.558 4.740 0.000 0.000 0.198 92 N C 1.943 177.468 175.510 0.026 0.000 1.041 92 N CA 1.978 55.047 53.050 0.031 0.000 0.862 92 N CB -0.835 37.671 38.487 0.032 0.000 1.048 92 N HN 0.535 nan 8.380 nan 0.000 0.427 93 S N 1.071 116.788 115.700 0.028 0.000 2.380 93 S HA -0.181 4.289 4.470 0.000 0.000 0.229 93 S C 2.140 176.750 174.600 0.017 0.000 1.050 93 S CA 1.484 59.697 58.200 0.022 0.000 1.100 93 S CB -0.480 62.735 63.200 0.024 0.000 0.984 93 S HN 0.311 nan 8.310 nan 0.000 0.434 94 I N 1.187 121.767 120.570 0.016 0.000 2.194 94 I HA -0.245 3.925 4.170 0.000 0.000 0.246 94 I C 2.278 178.400 176.117 0.009 0.000 1.093 94 I CA 1.737 63.042 61.300 0.009 0.000 1.355 94 I CB -0.541 37.464 38.000 0.008 0.000 1.046 94 I HN 0.400 nan 8.210 nan 0.000 0.413 95 I N 0.720 121.298 120.570 0.014 0.000 2.113 95 I HA -0.315 3.855 4.170 0.000 0.000 0.238 95 I C 2.308 178.432 176.117 0.012 0.000 1.070 95 I CA 1.470 62.778 61.300 0.012 0.000 1.332 95 I CB -0.748 37.262 38.000 0.016 0.000 1.044 95 I HN 0.295 nan 8.210 nan 0.000 0.402 96 N N 1.512 120.220 118.700 0.014 0.000 2.061 96 N HA -0.210 4.530 4.740 0.000 0.000 0.193 96 N C 1.717 177.235 175.510 0.014 0.000 1.030 96 N CA 1.520 54.578 53.050 0.014 0.000 0.856 96 N CB -0.427 38.069 38.487 0.015 0.000 1.023 96 N HN 0.439 nan 8.380 nan 0.000 0.424 97 K N 0.665 121.073 120.400 0.012 0.000 2.057 97 K HA -0.015 4.305 4.320 0.000 0.000 0.207 97 K C 2.218 178.825 176.600 0.011 0.000 1.049 97 K CA 0.713 57.007 56.287 0.012 0.000 0.931 97 K CB -0.224 32.281 32.500 0.008 0.000 0.714 97 K HN 0.156 nan 8.250 nan 0.000 0.440 98 L N 0.321 121.548 121.223 0.006 0.000 2.017 98 L HA -0.132 4.208 4.340 0.000 0.000 0.208 98 L C 2.649 179.525 176.870 0.009 0.000 1.073 98 L CA 1.483 56.323 54.840 0.001 0.000 0.745 98 L CB -1.107 40.949 42.059 -0.005 0.000 0.894 98 L HN 0.358 nan 8.230 nan 0.000 0.432 99 G N -0.202 108.605 108.800 0.012 0.000 2.476 99 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 99 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 99 G C 1.756 176.673 174.900 0.027 0.000 1.164 99 G CA 1.064 46.174 45.100 0.018 0.000 0.768 99 G HN 0.485 nan 8.290 nan 0.000 0.560 100 A N 0.667 123.502 122.820 0.026 0.000 1.851 100 A HA -0.013 4.307 4.320 0.000 0.000 0.216 100 A C 2.429 180.041 177.584 0.047 0.000 1.195 100 A CA 1.609 53.665 52.037 0.033 0.000 0.622 100 A CB -0.783 18.233 19.000 0.028 0.000 0.831 100 A HN 0.414 nan 8.150 nan 0.000 0.444 101 L N -0.543 120.706 121.223 0.043 0.000 2.137 101 L HA -0.284 4.056 4.340 0.000 0.000 0.213 101 L C 2.584 179.509 176.870 0.092 0.000 1.085 101 L CA 2.364 57.239 54.840 0.058 0.000 0.760 101 L CB -0.227 41.849 42.059 0.028 0.000 0.893 101 L HN 0.600 nan 8.230 nan 0.000 0.434 102 K N -1.037 119.404 120.400 0.069 0.000 1.991 102 K HA -0.148 4.172 4.320 0.000 0.000 0.207 102 K C 1.881 178.553 176.600 0.121 0.000 1.045 102 K CA 1.882 58.223 56.287 0.090 0.000 0.937 102 K CB -0.203 32.324 32.500 0.046 0.000 0.720 102 K HN 0.305 nan 8.250 nan 0.000 0.438 103 T N 1.504 116.106 114.554 0.080 0.000 2.597 103 T HA -0.193 4.157 4.350 0.000 0.000 0.267 103 T C 1.627 176.378 174.700 0.084 0.000 1.053 103 T CA 2.102 64.244 62.100 0.070 0.000 1.165 103 T CB -0.824 68.073 68.868 0.048 0.000 0.863 103 T HN 0.335 nan 8.240 nan 0.000 0.427 104 N N 0.844 119.596 118.700 0.087 0.000 2.061 104 N HA -0.072 4.668 4.740 0.000 0.000 0.193 104 N C 1.447 177.026 175.510 0.116 0.000 1.030 104 N CA 1.120 54.222 53.050 0.087 0.000 0.856 104 N CB -0.634 37.904 38.487 0.085 0.000 1.023 104 N HN 0.398 nan 8.380 nan 0.000 0.424 105 F N 1.731 121.705 119.950 0.039 0.000 2.134 105 F HA -0.096 4.431 4.527 0.000 0.000 0.299 105 F C 1.953 177.812 175.800 0.100 0.000 1.097 105 F CA 1.354 59.387 58.000 0.054 0.000 1.264 105 F CB -0.192 38.816 39.000 0.012 0.000 1.001 105 F HN 0.086 nan 8.300 nan 0.000 0.479 106 E N -0.626 119.634 120.200 0.101 0.000 2.110 106 E HA -0.182 4.168 4.350 0.000 0.000 0.193 106 E C 2.120 178.736 176.600 0.027 0.000 0.988 106 E CA 1.661 58.097 56.400 0.062 0.000 0.804 106 E CB -0.424 29.341 29.700 0.109 0.000 0.745 106 E HN 0.368 nan 8.360 nan 0.000 0.458 107 T N 1.333 115.896 114.554 0.014 0.000 2.529 107 T HA -0.201 4.149 4.350 0.000 0.000 0.261 107 T C 1.658 176.337 174.700 -0.036 0.000 1.110 107 T CA 1.356 63.456 62.100 -0.000 0.000 1.192 107 T CB -0.283 68.590 68.868 0.007 0.000 0.864 107 T HN 0.149 nan 8.240 nan 0.000 0.407 108 E N 0.167 120.327 120.200 -0.066 0.000 2.108 108 E HA -0.201 4.149 4.350 0.000 0.000 0.203 108 E C 1.917 178.443 176.600 -0.124 0.000 1.022 108 E CA 1.243 57.585 56.400 -0.096 0.000 0.823 108 E CB -0.482 29.154 29.700 -0.107 0.000 0.744 108 E HN 0.663 nan 8.360 nan 0.000 0.456 109 W N 2.030 123.092 121.300 -0.397 0.000 2.332 109 W HA -0.216 4.444 4.660 0.000 0.000 0.321 109 W C 1.713 178.123 176.519 -0.181 0.000 1.219 109 W CA 1.406 58.537 57.345 -0.357 0.000 1.277 109 W CB -0.463 28.706 29.460 -0.485 0.000 1.161 109 W HN 0.080 nan 8.180 nan 0.000 0.476 110 N N 1.044 119.730 118.700 -0.023 0.000 2.184 110 N HA -0.188 4.552 4.740 0.000 0.000 0.190 110 N C 1.334 176.745 175.510 -0.164 0.000 1.011 110 N CA 1.759 54.761 53.050 -0.081 0.000 0.867 110 N CB -0.717 37.775 38.487 0.009 0.000 0.993 110 N HN 0.288 nan 8.380 nan 0.000 0.433 111 L N 0.949 122.081 121.223 -0.153 0.000 2.939 111 L HA 0.200 4.541 4.340 0.000 0.000 0.239 111 L C 0.213 176.966 176.870 -0.195 0.000 1.325 111 L CA 0.079 54.835 54.840 -0.141 0.000 1.170 111 L CB -0.234 41.770 42.059 -0.093 0.000 1.538 111 L HN -0.039 nan 8.230 nan 0.000 0.452 112 Q N -0.021 119.596 119.800 -0.306 0.000 2.528 112 Q HA 0.583 4.923 4.340 0.000 0.000 0.289 112 Q C -0.674 175.122 176.000 -0.340 0.000 1.091 112 Q CA -0.493 55.098 55.803 -0.353 0.000 0.797 112 Q CB 2.858 31.269 28.738 -0.545 0.000 1.466 112 Q HN 0.002 nan 8.270 nan 0.000 0.436 113 T N 1.188 115.575 114.554 -0.279 0.000 2.879 113 T HA 0.478 4.828 4.350 0.000 0.000 0.290 113 T C -0.478 174.104 174.700 -0.197 0.000 0.993 113 T CA -0.472 61.502 62.100 -0.210 0.000 0.975 113 T CB 0.902 69.691 68.868 -0.132 0.000 0.981 113 T HN 0.173 nan 8.240 nan 0.000 0.439 114 L N 2.410 123.528 121.223 -0.174 0.000 2.469 114 L HA 0.901 5.241 4.340 0.000 0.000 0.253 114 L C 0.554 177.389 176.870 -0.058 0.000 1.143 114 L CA -0.105 54.670 54.840 -0.108 0.000 0.804 114 L CB 0.635 42.652 42.059 -0.070 0.000 1.214 114 L HN 0.859 nan 8.230 nan 0.000 0.476 115 A N 0.000 122.804 122.820 -0.026 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 115 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486