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 1mda_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIAGNIc DcSAGSLTSc PPGTLVASGS DATA SEQUENCE XVGScYNPPD PNKYITAYRD ccGYNVSGRc AcLNTEGELP VYNKDANDII DATA SEQUENCE WcFGGEDGMT YHcSISPVSG A 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.114 176.094 0.033 0.000 1.182 7 V CA 0.000 62.318 62.300 0.030 0.000 1.235 7 V CB 0.000 31.836 31.823 0.021 0.000 1.184 8 D N 5.182 125.601 120.400 0.031 0.000 5.148 8 D HA -0.071 4.569 4.640 -0.000 0.000 0.234 8 D C -1.514 174.812 176.300 0.043 0.000 1.348 8 D CA 0.799 54.818 54.000 0.032 0.000 1.228 8 D CB 0.400 41.216 40.800 0.028 0.000 0.664 8 D HN 0.557 nan 8.370 nan 0.000 0.328 9 P HA -0.051 nan 4.420 nan 0.000 0.221 9 P C 0.759 178.090 177.300 0.052 0.000 1.150 9 P CA 0.906 64.035 63.100 0.049 0.000 0.800 9 P CB 0.165 31.886 31.700 0.035 0.000 0.787 10 R N -0.308 120.218 120.500 0.042 0.000 2.978 10 R HA 0.498 4.838 4.340 -0.000 0.000 0.298 10 R C 0.186 176.514 176.300 0.046 0.000 1.296 10 R CA -0.282 55.843 56.100 0.041 0.000 1.181 10 R CB 0.191 30.508 30.300 0.028 0.000 1.348 10 R HN 0.103 nan 8.270 nan 0.000 0.585 11 A N 0.759 123.615 122.820 0.060 0.000 2.356 11 A HA 0.445 4.765 4.320 -0.000 0.000 0.323 11 A C -0.680 176.959 177.584 0.092 0.000 1.119 11 A CA -0.849 51.224 52.037 0.060 0.000 0.790 11 A CB 1.050 20.078 19.000 0.047 0.000 1.273 11 A HN 0.098 nan 8.150 nan 0.000 0.452 12 K N 1.903 122.355 120.400 0.087 0.000 2.511 12 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 12 K C 0.245 176.956 176.600 0.185 0.000 1.008 12 K CA -0.010 56.353 56.287 0.128 0.000 1.050 12 K CB 0.170 32.721 32.500 0.086 0.000 0.889 12 K HN 0.694 nan 8.250 nan 0.000 0.484 13 W N 6.118 127.438 121.300 0.033 0.000 2.480 13 W HA -0.096 4.564 4.660 -0.000 0.000 0.337 13 W C -0.587 175.966 176.519 0.057 0.000 1.201 13 W CA -0.007 57.368 57.345 0.050 0.000 1.309 13 W CB 0.522 30.018 29.460 0.061 0.000 1.168 13 W HN 0.560 nan 8.180 nan 0.000 0.566 14 Q N 7.133 126.606 119.800 -0.545 0.000 2.490 14 Q HA 0.367 4.707 4.340 -0.000 0.000 0.255 14 Q C -2.834 172.664 176.000 -0.838 0.000 0.997 14 Q CA -2.262 53.244 55.803 -0.496 0.000 0.709 14 Q CB 1.195 29.796 28.738 -0.228 0.000 1.255 14 Q HN 0.231 nan 8.270 nan 0.000 0.486 15 P HA 0.199 nan 4.420 nan 0.000 0.274 15 P C -0.838 176.324 177.300 -0.231 0.000 1.231 15 P CA -0.042 62.713 63.100 -0.574 0.000 0.790 15 P CB 0.992 32.663 31.700 -0.048 0.000 0.951 16 Q N 0.066 119.790 119.800 -0.126 0.000 2.544 16 Q HA 0.619 4.959 4.340 -0.000 0.000 0.291 16 Q C -1.277 174.782 176.000 0.098 0.000 1.068 16 Q CA -0.498 55.301 55.803 -0.007 0.000 0.785 16 Q CB 0.812 29.556 28.738 0.011 0.000 1.481 16 Q HN 0.180 nan 8.270 nan 0.000 0.430 17 D N -0.619 119.867 120.400 0.145 0.000 2.952 17 D HA 0.247 4.887 4.640 -0.000 0.000 0.373 17 D C -0.718 175.743 176.300 0.268 0.000 1.360 17 D CA 0.042 54.204 54.000 0.270 0.000 0.788 17 D CB -0.154 40.713 40.800 0.111 0.000 1.192 17 D HN 0.700 nan 8.370 nan 0.000 0.462 18 N N -1.813 117.035 118.700 0.246 0.000 2.008 18 N HA 0.055 4.795 4.740 -0.000 0.000 0.228 18 N C 0.638 176.185 175.510 0.062 0.000 1.375 18 N CA -0.151 52.973 53.050 0.124 0.000 0.856 18 N CB 0.561 39.091 38.487 0.071 0.000 1.096 18 N HN -0.054 nan 8.380 nan 0.000 0.489 19 D N 0.970 121.411 120.400 0.068 0.000 2.845 19 D HA 0.136 4.776 4.640 -0.000 0.000 0.272 19 D C 1.563 177.739 176.300 -0.208 0.000 1.275 19 D CA 2.052 56.033 54.000 -0.030 0.000 1.029 19 D CB 0.492 41.308 40.800 0.025 0.000 1.131 19 D HN 0.317 nan 8.370 nan 0.000 0.423 20 I N -2.555 117.750 120.570 -0.440 0.000 4.112 20 I HA -0.352 3.818 4.170 -0.000 0.000 0.119 20 I C 0.733 176.786 176.117 -0.108 0.000 0.568 20 I CA 1.275 62.143 61.300 -0.720 0.000 1.253 20 I CB -1.168 36.361 38.000 -0.784 0.000 1.154 20 I HN 0.063 nan 8.210 nan 0.000 0.183 21 Q N 1.892 121.668 119.800 -0.039 0.000 2.398 21 Q HA 0.502 4.842 4.340 -0.000 0.000 0.204 21 Q C 1.167 177.223 176.000 0.093 0.000 0.932 21 Q CA 0.691 56.514 55.803 0.035 0.000 0.916 21 Q CB 0.475 29.214 28.738 0.002 0.000 1.024 21 Q HN 0.771 nan 8.270 nan 0.000 0.504 22 A N -0.485 122.411 122.820 0.126 0.000 2.279 22 A HA 0.163 4.482 4.320 -0.000 0.000 0.303 22 A C 0.728 178.500 177.584 0.312 0.000 1.108 22 A CA -0.602 51.535 52.037 0.167 0.000 0.830 22 A CB 0.758 19.834 19.000 0.126 0.000 1.106 22 A HN 0.376 nan 8.150 nan 0.000 0.493 23 c N 0.246 119.013 118.600 0.277 0.000 2.539 23 c HA 0.024 4.594 4.570 -0.000 0.000 0.268 23 c C 1.437 175.844 174.090 0.528 0.000 1.395 23 c CA 0.756 57.312 56.329 0.379 0.000 1.757 23 c CB -1.247 41.413 42.510 0.250 0.000 1.851 23 c HN 0.899 nan 8.230 nan 0.000 0.545 24 D N -0.934 119.651 120.400 0.307 0.000 2.325 24 D HA -0.052 4.587 4.640 -0.000 0.000 0.225 24 D C 0.312 176.610 176.300 -0.003 0.000 1.096 24 D CA -0.356 53.641 54.000 -0.005 0.000 0.844 24 D CB -0.698 39.993 40.800 -0.182 0.000 0.925 24 D HN 0.496 nan 8.370 nan 0.000 0.513 25 Y N 1.515 121.919 120.300 0.173 0.000 2.526 25 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 25 Y C 1.249 177.251 175.900 0.170 0.000 1.156 25 Y CA -1.109 57.017 58.100 0.043 0.000 1.419 25 Y CB 0.525 38.857 38.460 -0.213 0.000 1.250 25 Y HN 0.055 nan 8.280 nan 0.000 0.540 26 W N 6.443 127.319 121.300 -0.707 0.000 2.290 26 W HA -0.324 4.336 4.660 -0.000 0.000 0.328 26 W C 1.382 177.768 176.519 -0.223 0.000 1.272 26 W CA 2.551 59.671 57.345 -0.376 0.000 1.262 26 W CB -0.246 28.966 29.460 -0.414 0.000 1.151 26 W HN 0.660 nan 8.180 nan 0.000 0.473 27 R N -0.742 118.766 120.500 -1.653 0.000 2.237 27 R HA -0.120 4.220 4.340 -0.000 0.000 0.219 27 R C 1.409 177.641 176.300 -0.113 0.000 1.080 27 R CA 1.150 56.584 56.100 -1.109 0.000 0.995 27 R CB -0.696 29.012 30.300 -0.986 0.000 0.875 27 R HN 0.356 nan 8.270 nan 0.000 0.462 28 H N -0.286 118.825 119.070 0.069 0.000 2.555 28 H HA 0.028 4.584 4.556 -0.000 0.000 0.283 28 H C 1.836 177.123 175.328 -0.068 0.000 1.037 28 H CA -0.336 55.819 56.048 0.178 0.000 1.169 28 H CB -0.677 29.232 29.762 0.245 0.000 1.375 28 H HN 0.353 nan 8.280 nan 0.000 0.582 29 c N 0.544 119.133 118.600 -0.018 0.000 2.421 29 c HA 0.011 4.581 4.570 -0.000 0.000 0.296 29 c C 1.455 175.257 174.090 -0.480 0.000 1.470 29 c CA 0.515 56.508 56.329 -0.560 0.000 1.779 29 c CB -1.241 41.052 42.510 -0.362 0.000 1.715 29 c HN 0.525 nan 8.230 nan 0.000 0.564 30 S N -0.254 115.228 115.700 -0.364 0.000 2.745 30 S HA 0.390 4.860 4.470 -0.000 0.000 0.232 30 S C -0.315 173.801 174.600 -0.807 0.000 0.804 30 S CA -0.491 57.431 58.200 -0.463 0.000 1.071 30 S CB -1.238 61.828 63.200 -0.223 0.000 1.480 30 S HN 0.777 nan 8.310 nan 0.000 0.467 31 I N -0.330 119.807 120.570 -0.722 0.000 2.612 31 I HA 0.921 5.091 4.170 -0.000 0.000 0.295 31 I C 0.035 175.953 176.117 -0.332 0.000 1.011 31 I CA -1.064 59.876 61.300 -0.601 0.000 1.326 31 I CB 1.386 39.150 38.000 -0.393 0.000 1.427 31 I HN 0.275 nan 8.210 nan 0.000 0.537 32 A N 4.005 126.667 122.820 -0.264 0.000 2.457 32 A HA 0.843 5.163 4.320 -0.000 0.000 0.283 32 A C 0.020 177.460 177.584 -0.240 0.000 1.166 32 A CA 0.257 52.158 52.037 -0.226 0.000 0.740 32 A CB 0.564 19.422 19.000 -0.236 0.000 1.181 32 A HN 1.473 nan 8.150 nan 0.000 0.446 33 G N 1.796 110.504 108.800 -0.153 0.000 2.286 33 G HA2 0.099 4.059 3.960 -0.000 0.000 0.118 33 G HA3 0.099 4.059 3.960 -0.000 0.000 0.118 33 G C -1.280 173.653 174.900 0.055 0.000 1.267 33 G CA -0.333 44.749 45.100 -0.030 0.000 1.171 33 G HN 0.862 nan 8.290 nan 0.000 0.465 34 N N -0.324 118.458 118.700 0.137 0.000 2.284 34 N HA 0.535 5.275 4.740 -0.000 0.000 0.289 34 N C -0.903 174.574 175.510 -0.056 0.000 1.179 34 N CA -0.741 52.308 53.050 -0.001 0.000 0.774 34 N CB 2.590 41.044 38.487 -0.055 0.000 1.548 34 N HN 0.437 nan 8.380 nan 0.000 0.473 35 I N 1.152 121.659 120.570 -0.104 0.000 2.416 35 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 35 I C 1.415 177.479 176.117 -0.087 0.000 1.051 35 I CA -0.514 60.712 61.300 -0.124 0.000 1.375 35 I CB 0.591 38.508 38.000 -0.139 0.000 1.407 35 I HN 0.641 nan 8.210 nan 0.000 0.516 36 c N 3.171 121.734 118.600 -0.062 0.000 2.432 36 c HA -0.131 4.439 4.570 -0.000 0.000 0.280 36 c C 2.227 176.300 174.090 -0.028 0.000 1.353 36 c CA 0.445 56.746 56.329 -0.046 0.000 1.766 36 c CB -1.041 41.454 42.510 -0.025 0.000 1.924 36 c HN 0.863 nan 8.230 nan 0.000 0.509 37 D N -0.034 120.353 120.400 -0.022 0.000 2.263 37 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 37 D C 1.727 178.017 176.300 -0.017 0.000 0.971 37 D CA 0.903 54.892 54.000 -0.018 0.000 0.867 37 D CB -0.170 40.619 40.800 -0.019 0.000 0.929 37 D HN 0.498 nan 8.370 nan 0.000 0.492 38 c N -0.406 118.180 118.600 -0.023 0.000 2.562 38 c HA 0.169 4.738 4.570 -0.000 0.000 0.266 38 c C 1.801 175.885 174.090 -0.009 0.000 1.382 38 c CA 0.638 56.955 56.329 -0.019 0.000 1.742 38 c CB -1.103 41.390 42.510 -0.027 0.000 1.812 38 c HN 0.416 nan 8.230 nan 0.000 0.559 39 S N -1.014 114.686 115.700 -0.000 0.000 2.941 39 S HA 0.588 5.058 4.470 -0.000 0.000 0.251 39 S C 0.665 175.300 174.600 0.057 0.000 1.029 39 S CA 0.700 58.930 58.200 0.050 0.000 1.062 39 S CB 0.022 63.279 63.200 0.095 0.000 0.977 39 S HN 1.193 nan 8.310 nan 0.000 0.552 40 A N -0.729 122.102 122.820 0.017 0.000 3.469 40 A HA 0.003 4.323 4.320 -0.000 0.000 0.244 40 A C 1.206 178.779 177.584 -0.017 0.000 1.181 40 A CA 0.586 52.622 52.037 -0.001 0.000 1.418 40 A CB -2.305 16.692 19.000 -0.004 0.000 1.060 40 A HN 1.450 nan 8.150 nan 0.000 0.897 41 G N -0.473 108.318 108.800 -0.015 0.000 2.624 41 G HA2 0.738 4.698 3.960 -0.000 0.000 0.217 41 G HA3 0.738 4.698 3.960 -0.000 0.000 0.217 41 G C 0.376 175.264 174.900 -0.020 0.000 1.506 41 G CA 0.957 46.042 45.100 -0.025 0.000 1.072 41 G HN 2.061 nan 8.290 nan 0.000 0.568 42 S N -2.162 113.527 115.700 -0.018 0.000 2.705 42 S HA 0.371 4.841 4.470 -0.000 0.000 0.280 42 S C 0.893 175.489 174.600 -0.007 0.000 1.174 42 S CA -0.417 57.774 58.200 -0.016 0.000 0.823 42 S CB 1.153 64.342 63.200 -0.017 0.000 1.162 42 S HN 0.755 nan 8.310 nan 0.000 0.487 43 L N 1.084 122.303 121.223 -0.007 0.000 2.261 43 L HA -0.001 4.339 4.340 -0.000 0.000 0.216 43 L C 1.247 178.128 176.870 0.020 0.000 1.114 43 L CA 2.862 57.712 54.840 0.016 0.000 0.777 43 L CB -1.619 40.436 42.059 -0.007 0.000 0.910 43 L HN 1.130 nan 8.230 nan 0.000 0.440 44 T N -5.051 109.503 114.554 -0.000 0.000 3.192 44 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 44 T C 0.303 174.997 174.700 -0.011 0.000 0.947 44 T CA -0.313 61.783 62.100 -0.007 0.000 0.916 44 T CB 0.068 68.925 68.868 -0.018 0.000 1.169 44 T HN 0.155 nan 8.240 nan 0.000 0.540 45 S N 0.521 116.214 115.700 -0.012 0.000 2.542 45 S HA 0.651 5.121 4.470 -0.000 0.000 0.293 45 S C -0.216 174.369 174.600 -0.026 0.000 1.089 45 S CA -0.691 57.497 58.200 -0.019 0.000 0.961 45 S CB 1.362 64.549 63.200 -0.021 0.000 1.062 45 S HN 0.507 nan 8.310 nan 0.000 0.483 46 c N 3.495 122.072 118.600 -0.038 0.000 2.534 46 c HA 0.525 5.095 4.570 -0.000 0.000 0.385 46 c C -1.959 172.083 174.090 -0.081 0.000 1.264 46 c CA -1.162 55.132 56.329 -0.058 0.000 2.342 46 c CB -0.183 42.282 42.510 -0.075 0.000 2.564 46 c HN 0.604 nan 8.230 nan 0.000 0.603 47 P HA 0.225 nan 4.420 nan 0.000 0.272 47 P C -2.507 174.677 177.300 -0.193 0.000 1.240 47 P CA -0.998 62.022 63.100 -0.134 0.000 0.791 47 P CB -0.493 31.119 31.700 -0.147 0.000 0.978 48 P HA 0.024 nan 4.420 nan 0.000 0.269 48 P C 0.957 178.130 177.300 -0.212 0.000 1.215 48 P CA 0.815 63.834 63.100 -0.135 0.000 0.780 48 P CB 0.002 31.660 31.700 -0.070 0.000 0.898 49 G N 0.242 108.965 108.800 -0.128 0.000 2.189 49 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 49 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 49 G C 0.454 175.250 174.900 -0.173 0.000 0.975 49 G CA 0.699 45.760 45.100 -0.065 0.000 0.644 49 G HN 0.809 nan 8.290 nan 0.000 0.537 50 T N 0.236 114.584 114.554 -0.344 0.000 2.943 50 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 50 T C 0.164 174.769 174.700 -0.158 0.000 1.015 50 T CA -0.534 61.347 62.100 -0.365 0.000 1.042 50 T CB 0.766 69.293 68.868 -0.568 0.000 1.055 50 T HN 0.398 nan 8.240 nan 0.000 0.500 51 L N 3.184 124.346 121.223 -0.101 0.000 2.322 51 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 51 L C -0.405 176.444 176.870 -0.035 0.000 1.014 51 L CA -1.197 53.614 54.840 -0.047 0.000 0.815 51 L CB 1.823 43.873 42.059 -0.014 0.000 1.247 51 L HN 0.309 nan 8.230 nan 0.000 0.421 52 V N 2.029 121.931 119.914 -0.021 0.000 2.530 52 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 52 V C 0.800 176.907 176.094 0.021 0.000 1.048 52 V CA -0.501 61.797 62.300 -0.003 0.000 0.997 52 V CB 0.953 32.773 31.823 -0.007 0.000 0.987 52 V HN 0.902 nan 8.190 nan 0.000 0.477 53 A N 3.926 126.770 122.820 0.040 0.000 2.259 53 A HA 0.562 4.882 4.320 -0.000 0.000 0.278 53 A C 1.257 178.882 177.584 0.070 0.000 1.107 53 A CA 0.072 52.152 52.037 0.071 0.000 0.828 53 A CB 0.705 19.767 19.000 0.103 0.000 1.111 53 A HN 0.771 nan 8.150 nan 0.000 0.498 54 S N -0.628 115.132 115.700 0.100 0.000 2.506 54 S HA 0.225 4.695 4.470 -0.000 0.000 0.230 54 S C 1.282 175.924 174.600 0.069 0.000 1.066 54 S CA 0.529 58.775 58.200 0.076 0.000 0.940 54 S CB -0.237 63.013 63.200 0.084 0.000 0.818 54 S HN 1.162 nan 8.310 nan 0.000 0.518 55 G N 1.632 110.532 108.800 0.167 0.000 2.554 55 G HA2 0.439 4.399 3.960 -0.000 0.000 0.238 55 G HA3 0.439 4.399 3.960 -0.000 0.000 0.238 55 G C -0.180 174.687 174.900 -0.055 0.000 1.259 55 G CA 0.410 45.595 45.100 0.142 0.000 0.843 55 G HN 0.596 nan 8.290 nan 0.000 0.582 59 G N -0.024 108.852 108.800 0.127 0.000 2.760 59 G HA2 0.593 4.553 3.960 -0.000 0.000 0.296 59 G HA3 0.593 4.553 3.960 -0.000 0.000 0.296 59 G C -1.046 173.923 174.900 0.116 0.000 1.427 59 G CA 0.071 45.276 45.100 0.175 0.000 1.109 59 G HN 1.479 nan 8.290 nan 0.000 0.553 60 S N 0.912 116.681 115.700 0.115 0.000 2.473 60 S HA 0.428 4.898 4.470 -0.000 0.000 0.312 60 S C 0.353 175.079 174.600 0.210 0.000 1.087 60 S CA -0.540 57.743 58.200 0.140 0.000 1.077 60 S CB -0.899 62.364 63.200 0.104 0.000 1.065 60 S HN 0.653 nan 8.310 nan 0.000 0.510 61 c N 5.067 123.844 118.600 0.295 0.000 2.350 61 c HA 0.409 4.979 4.570 -0.000 0.000 0.348 61 c C -0.029 174.443 174.090 0.638 0.000 1.260 61 c CA -1.005 55.596 56.329 0.453 0.000 1.966 61 c CB -0.633 42.098 42.510 0.369 0.000 2.380 61 c HN 0.839 nan 8.230 nan 0.000 0.535 62 Y N 3.168 123.733 120.300 0.440 0.000 2.336 62 Y HA 0.304 4.854 4.550 -0.000 0.000 0.335 62 Y C 0.336 176.195 175.900 -0.068 0.000 1.046 62 Y CA 0.096 58.323 58.100 0.212 0.000 1.198 62 Y CB 0.220 38.775 38.460 0.158 0.000 1.182 62 Y HN 0.730 nan 8.280 nan 0.000 0.502 63 N N 8.190 126.228 118.700 -1.102 0.000 2.419 63 N HA 0.270 5.010 4.740 -0.000 0.000 0.264 63 N C -2.126 172.673 175.510 -1.185 0.000 1.031 63 N CA -2.510 49.602 53.050 -1.563 0.000 0.951 63 N CB 1.626 39.228 38.487 -1.474 0.000 1.101 63 N HN 0.370 nan 8.380 nan 0.000 0.488 64 P HA 0.067 nan 4.420 nan 0.000 0.219 64 P C -1.467 175.663 177.300 -0.283 0.000 1.150 64 P CA 0.838 63.731 63.100 -0.344 0.000 0.814 64 P CB -0.247 31.380 31.700 -0.123 0.000 0.787 65 P HA -0.060 nan 4.420 nan 0.000 0.206 65 P C -0.201 176.978 177.300 -0.202 0.000 1.212 65 P CA 1.389 64.367 63.100 -0.204 0.000 0.919 65 P CB -0.775 30.815 31.700 -0.182 0.000 0.755 66 D N 0.292 120.547 120.400 -0.242 0.000 2.316 66 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 66 D C -2.306 173.819 176.300 -0.292 0.000 1.171 66 D CA -2.404 51.485 54.000 -0.185 0.000 0.856 66 D CB -0.095 40.641 40.800 -0.107 0.000 1.090 66 D HN 0.150 nan 8.370 nan 0.000 0.476 67 P HA 0.076 nan 4.420 nan 0.000 0.225 67 P C -1.007 176.165 177.300 -0.215 0.000 1.768 67 P CA -0.291 62.627 63.100 -0.304 0.000 0.943 67 P CB -0.379 31.329 31.700 0.014 0.000 1.936 68 N N -0.070 118.424 118.700 -0.344 0.000 2.284 68 N HA 0.271 5.011 4.740 -0.000 0.000 0.289 68 N C -0.810 174.525 175.510 -0.292 0.000 1.179 68 N CA -0.884 52.022 53.050 -0.241 0.000 0.774 68 N CB 1.965 40.297 38.487 -0.258 0.000 1.548 68 N HN -0.113 nan 8.380 nan 0.000 0.473 69 K N 0.790 121.126 120.400 -0.106 0.000 2.154 69 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 69 K C -1.053 175.454 176.600 -0.155 0.000 1.008 69 K CA -0.096 56.223 56.287 0.054 0.000 0.937 69 K CB 0.631 33.231 32.500 0.167 0.000 1.002 69 K HN 0.485 nan 8.250 nan 0.000 0.469 70 Y N 0.288 120.699 120.300 0.184 0.000 2.553 70 Y HA 0.294 4.844 4.550 -0.000 0.000 0.347 70 Y C -0.124 175.849 175.900 0.122 0.000 1.019 70 Y CA -1.119 57.076 58.100 0.158 0.000 1.032 70 Y CB 1.349 39.961 38.460 0.254 0.000 1.284 70 Y HN 0.321 nan 8.280 nan 0.000 0.466 71 I N 2.836 123.533 120.570 0.212 0.000 2.308 71 I HA 0.123 4.293 4.170 -0.000 0.000 0.293 71 I C -0.125 175.992 176.117 0.000 0.000 1.078 71 I CA 0.126 61.477 61.300 0.085 0.000 1.292 71 I CB 0.313 38.338 38.000 0.042 0.000 1.423 71 I HN 0.644 nan 8.210 nan 0.000 0.493 72 T N 6.697 121.185 114.554 -0.110 0.000 2.780 72 T HA 0.426 4.776 4.350 -0.000 0.000 0.294 72 T C 0.399 174.809 174.700 -0.483 0.000 0.949 72 T CA -0.452 61.431 62.100 -0.361 0.000 1.074 72 T CB 1.060 69.590 68.868 -0.563 0.000 0.910 72 T HN 0.662 nan 8.240 nan 0.000 0.501 73 A N 4.019 126.606 122.820 -0.389 0.000 2.444 73 A HA 0.467 4.787 4.320 -0.000 0.000 0.332 73 A C -0.615 176.798 177.584 -0.284 0.000 1.430 73 A CA -0.596 51.269 52.037 -0.287 0.000 0.975 73 A CB -0.360 18.543 19.000 -0.162 0.000 1.147 73 A HN 0.849 nan 8.150 nan 0.000 0.524 74 Y N 2.269 122.548 120.300 -0.035 0.000 2.644 74 Y HA 0.165 4.714 4.550 -0.000 0.000 0.354 74 Y C 1.135 177.052 175.900 0.028 0.000 1.166 74 Y CA 0.430 58.536 58.100 0.011 0.000 1.591 74 Y CB -0.025 38.464 38.460 0.048 0.000 1.346 74 Y HN 0.548 nan 8.280 nan 0.000 0.497 75 R N 2.177 122.754 120.500 0.128 0.000 2.349 75 R HA 0.213 4.553 4.340 -0.000 0.000 0.299 75 R C -0.753 175.641 176.300 0.156 0.000 1.027 75 R CA -0.798 55.371 56.100 0.115 0.000 0.958 75 R CB 0.791 31.120 30.300 0.048 0.000 1.047 75 R HN 0.507 nan 8.270 nan 0.000 0.468 76 D N 1.215 121.726 120.400 0.185 0.000 2.253 76 D HA 0.191 4.830 4.640 -0.000 0.000 0.249 76 D C -0.419 175.913 176.300 0.053 0.000 1.049 76 D CA -0.264 53.831 54.000 0.160 0.000 0.929 76 D CB 1.228 42.185 40.800 0.262 0.000 1.176 76 D HN 0.396 nan 8.370 nan 0.000 0.437 77 c N 1.735 120.322 118.600 -0.021 0.000 2.319 77 c HA 0.650 5.220 4.570 -0.000 0.000 0.335 77 c C 0.381 174.425 174.090 -0.076 0.000 1.274 77 c CA -0.713 55.584 56.329 -0.053 0.000 1.806 77 c CB -0.382 42.086 42.510 -0.070 0.000 2.329 77 c HN 0.588 nan 8.230 nan 0.000 0.524 78 c N 0.711 119.278 118.600 -0.055 0.000 3.161 78 c HA 0.951 5.521 4.570 -0.000 0.000 0.330 78 c C 1.084 175.170 174.090 -0.007 0.000 1.396 78 c CA 0.384 56.697 56.329 -0.027 0.000 1.536 78 c CB 0.797 43.304 42.510 -0.005 0.000 1.978 78 c HN 1.262 nan 8.230 nan 0.000 0.454 79 G N -0.485 108.345 108.800 0.049 0.000 2.134 79 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.209 79 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.209 79 G C -0.716 174.323 174.900 0.233 0.000 0.993 79 G CA 0.336 45.495 45.100 0.098 0.000 0.669 79 G HN 0.651 nan 8.290 nan 0.000 0.519 80 Y N -0.243 120.003 120.300 -0.090 0.000 2.677 80 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 80 Y C 0.239 176.148 175.900 0.014 0.000 1.154 80 Y CA -1.298 56.741 58.100 -0.102 0.000 1.070 80 Y CB 1.091 39.339 38.460 -0.353 0.000 1.294 80 Y HN 0.152 nan 8.280 nan 0.000 0.475 81 N N 0.126 118.957 118.700 0.218 0.000 2.476 81 N HA 0.458 5.198 4.740 -0.000 0.000 0.275 81 N C -0.943 174.721 175.510 0.256 0.000 1.190 81 N CA -0.515 52.638 53.050 0.172 0.000 0.977 81 N CB 1.327 39.860 38.487 0.076 0.000 1.200 81 N HN 0.484 nan 8.380 nan 0.000 0.515 82 V N 1.169 121.166 119.914 0.138 0.000 2.644 82 V HA -0.045 4.075 4.120 -0.000 0.000 0.305 82 V C 1.669 177.764 176.094 0.001 0.000 1.053 82 V CA 0.248 62.581 62.300 0.055 0.000 1.186 82 V CB 0.614 32.499 31.823 0.104 0.000 0.895 82 V HN 0.828 nan 8.190 nan 0.000 0.490 83 S N 2.861 118.413 115.700 -0.246 0.000 2.399 83 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 83 S C 1.856 176.423 174.600 -0.057 0.000 1.022 83 S CA 1.358 59.436 58.200 -0.204 0.000 0.983 83 S CB -0.903 62.013 63.200 -0.473 0.000 0.803 83 S HN 2.762 nan 8.310 nan 0.000 0.480 84 G N 1.613 110.382 108.800 -0.052 0.000 2.168 84 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 84 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 84 G C 0.710 175.599 174.900 -0.019 0.000 0.977 84 G CA 0.649 45.740 45.100 -0.016 0.000 0.659 84 G HN 0.626 nan 8.290 nan 0.000 0.533 85 R N -0.400 120.076 120.500 -0.041 0.000 1.165 85 R HA 0.223 4.563 4.340 -0.000 0.000 0.087 85 R C 1.129 177.415 176.300 -0.023 0.000 0.778 85 R CA 0.808 56.890 56.100 -0.030 0.000 1.994 85 R CB -0.869 29.414 30.300 -0.029 0.000 0.617 85 R HN 0.337 nan 8.270 nan 0.000 0.730 86 c N 3.094 121.677 118.600 -0.029 0.000 2.485 86 c HA 0.314 4.884 4.570 -0.000 0.000 0.408 86 c C 0.698 174.776 174.090 -0.021 0.000 1.034 86 c CA -1.108 55.212 56.329 -0.016 0.000 1.267 86 c CB -1.892 40.611 42.510 -0.012 0.000 1.703 86 c HN 0.429 nan 8.230 nan 0.000 0.530 87 A N 2.502 125.316 122.820 -0.010 0.000 2.522 87 A HA 0.440 4.760 4.320 -0.000 0.000 0.256 87 A C 0.188 177.768 177.584 -0.007 0.000 1.086 87 A CA 0.216 52.248 52.037 -0.009 0.000 0.763 87 A CB -0.123 18.876 19.000 -0.003 0.000 1.024 87 A HN 0.905 nan 8.150 nan 0.000 0.502 88 c N 2.040 120.625 118.600 -0.025 0.000 2.888 88 c HA 0.715 5.285 4.570 -0.000 0.000 0.308 88 c C -0.437 173.616 174.090 -0.061 0.000 1.213 88 c CA -0.724 55.592 56.329 -0.023 0.000 1.461 88 c CB 1.344 43.843 42.510 -0.019 0.000 1.934 88 c HN 0.879 nan 8.230 nan 0.000 0.474 89 L N 3.610 124.803 121.223 -0.051 0.000 2.504 89 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 89 L C -1.490 175.324 176.870 -0.094 0.000 0.975 89 L CA 0.128 54.913 54.840 -0.091 0.000 0.864 89 L CB 1.000 43.011 42.059 -0.080 0.000 1.212 89 L HN 0.790 nan 8.230 nan 0.000 0.416 90 N N 1.219 119.814 118.700 -0.175 0.000 2.328 90 N HA 0.584 5.324 4.740 -0.000 0.000 0.299 90 N C -0.063 175.290 175.510 -0.262 0.000 1.179 90 N CA -0.377 52.523 53.050 -0.251 0.000 0.793 90 N CB 2.232 40.435 38.487 -0.472 0.000 1.366 90 N HN 0.503 nan 8.380 nan 0.000 0.493 91 T N -3.086 111.316 114.554 -0.254 0.000 3.516 91 T HA 0.177 4.527 4.350 -0.000 0.000 0.300 91 T C -0.356 174.243 174.700 -0.168 0.000 0.995 91 T CA -0.508 61.483 62.100 -0.182 0.000 0.982 91 T CB 0.007 68.807 68.868 -0.114 0.000 1.199 91 T HN 0.157 nan 8.240 nan 0.000 0.481 92 E N 2.193 122.242 120.200 -0.251 0.000 2.271 92 E HA 0.328 4.678 4.350 -0.000 0.000 0.255 92 E C 1.368 177.921 176.600 -0.079 0.000 1.177 92 E CA 0.712 57.006 56.400 -0.176 0.000 0.946 92 E CB 0.042 29.589 29.700 -0.254 0.000 1.009 92 E HN 0.805 nan 8.360 nan 0.000 0.451 93 G N 4.062 112.835 108.800 -0.046 0.000 2.221 93 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.265 93 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.265 93 G C 0.914 175.799 174.900 -0.024 0.000 1.041 93 G CA 0.901 45.989 45.100 -0.020 0.000 0.807 93 G HN 0.583 nan 8.290 nan 0.000 0.502 94 E N -0.503 119.669 120.200 -0.045 0.000 2.118 94 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 94 E C 1.156 177.726 176.600 -0.050 0.000 0.992 94 E CA 0.962 57.335 56.400 -0.045 0.000 0.804 94 E CB -0.027 29.637 29.700 -0.059 0.000 0.741 94 E HN 1.276 nan 8.360 nan 0.000 0.458 95 L N -0.474 120.706 121.223 -0.071 0.000 0.651 95 L HA -0.142 4.198 4.340 -0.000 0.000 0.358 95 L C -2.291 174.471 176.870 -0.180 0.000 1.004 95 L CA 0.552 55.318 54.840 -0.123 0.000 1.222 95 L CB -1.337 40.660 42.059 -0.104 0.000 0.111 95 L HN 0.223 nan 8.230 nan 0.000 0.117 96 P HA 0.090 nan 4.420 nan 0.000 0.271 96 P C 1.102 178.194 177.300 -0.347 0.000 1.244 96 P CA -0.232 62.654 63.100 -0.357 0.000 0.793 96 P CB 0.483 31.894 31.700 -0.481 0.000 0.984 97 V N 0.877 120.680 119.914 -0.185 0.000 2.660 97 V HA -0.226 3.894 4.120 -0.000 0.000 0.257 97 V C 1.047 177.143 176.094 0.003 0.000 1.088 97 V CA 1.595 63.857 62.300 -0.063 0.000 1.106 97 V CB -1.797 30.020 31.823 -0.010 0.000 0.686 97 V HN 0.499 nan 8.190 nan 0.000 0.481 98 Y N 1.083 121.398 120.300 0.025 0.000 3.267 98 Y HA 0.349 4.899 4.550 -0.000 0.000 0.381 98 Y C 0.525 176.454 175.900 0.048 0.000 1.023 98 Y CA -0.678 57.440 58.100 0.031 0.000 2.048 98 Y CB -1.808 36.664 38.460 0.020 0.000 2.239 98 Y HN 0.351 nan 8.280 nan 0.000 0.410 99 N N 2.383 121.128 118.700 0.075 0.000 5.411 99 N HA -0.284 4.456 4.740 -0.000 0.000 0.369 99 N C 0.704 176.284 175.510 0.116 0.000 1.223 99 N CA 1.373 54.493 53.050 0.117 0.000 2.614 99 N CB 0.143 38.722 38.487 0.154 0.000 0.550 99 N HN 0.821 nan 8.380 nan 0.000 0.736 100 K N -0.743 119.796 120.400 0.232 0.000 3.294 100 K HA -0.313 4.006 4.320 -0.000 0.000 0.307 100 K C -0.178 176.510 176.600 0.146 0.000 1.189 100 K CA 2.542 58.960 56.287 0.218 0.000 0.951 100 K CB -1.093 31.454 32.500 0.078 0.000 1.253 100 K HN 0.696 nan 8.250 nan 0.000 0.417 101 D N 0.613 121.082 120.400 0.115 0.000 2.433 101 D HA 0.216 4.856 4.640 -0.000 0.000 0.211 101 D C 0.169 176.526 176.300 0.096 0.000 1.114 101 D CA 0.545 54.594 54.000 0.082 0.000 0.837 101 D CB 0.603 41.424 40.800 0.035 0.000 0.984 101 D HN 0.475 nan 8.370 nan 0.000 0.505 102 A N 1.893 124.802 122.820 0.147 0.000 2.395 102 A HA 0.107 4.427 4.320 -0.000 0.000 0.286 102 A C 1.028 178.706 177.584 0.157 0.000 1.193 102 A CA -0.398 51.705 52.037 0.109 0.000 0.852 102 A CB -0.410 18.637 19.000 0.079 0.000 1.118 102 A HN 0.304 nan 8.150 nan 0.000 0.524 103 N N 1.418 120.134 118.700 0.028 0.000 2.270 103 N HA -0.050 4.690 4.740 -0.000 0.000 0.198 103 N C -0.560 174.865 175.510 -0.141 0.000 1.117 103 N CA -0.076 52.960 53.050 -0.024 0.000 0.845 103 N CB 0.329 38.776 38.487 -0.067 0.000 0.980 103 N HN 0.568 nan 8.380 nan 0.000 0.486 104 D N 1.002 121.301 120.400 -0.168 0.000 2.305 104 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 104 D C 0.737 176.864 176.300 -0.288 0.000 0.974 104 D CA 0.143 54.019 54.000 -0.207 0.000 0.871 104 D CB 0.686 41.391 40.800 -0.158 0.000 0.947 104 D HN 0.368 nan 8.370 nan 0.000 0.516 105 I N 2.167 122.502 120.570 -0.392 0.000 2.618 105 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 105 I C 0.622 176.335 176.117 -0.674 0.000 1.146 105 I CA -0.441 60.496 61.300 -0.604 0.000 1.425 105 I CB 0.608 38.010 38.000 -0.997 0.000 1.383 105 I HN -0.105 nan 8.210 nan 0.000 0.562 106 I N 5.091 125.379 120.570 -0.471 0.000 2.329 106 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 106 I C -0.791 175.150 176.117 -0.293 0.000 1.109 106 I CA -0.003 61.110 61.300 -0.312 0.000 1.297 106 I CB -0.273 37.619 38.000 -0.179 0.000 1.433 106 I HN 0.379 nan 8.210 nan 0.000 0.509 107 W N 5.774 127.049 121.300 -0.041 0.000 2.510 107 W HA 0.345 5.005 4.660 -0.000 0.000 0.388 107 W C 0.303 176.762 176.519 -0.101 0.000 1.092 107 W CA -1.018 56.316 57.345 -0.019 0.000 1.562 107 W CB 0.803 30.319 29.460 0.092 0.000 1.603 107 W HN 0.630 nan 8.180 nan 0.000 0.396 108 c N 2.545 121.041 118.600 -0.173 0.000 3.512 108 c HA 0.178 4.748 4.570 -0.000 0.000 0.276 108 c C 0.323 174.320 174.090 -0.155 0.000 1.592 108 c CA -0.745 55.499 56.329 -0.142 0.000 1.803 108 c CB -1.275 41.140 42.510 -0.158 0.000 2.996 108 c HN 0.379 nan 8.230 nan 0.000 0.590 109 F N 2.359 122.417 119.950 0.179 0.000 2.516 109 F HA 0.454 4.981 4.527 -0.000 0.000 0.351 109 F C 1.159 177.012 175.800 0.087 0.000 1.208 109 F CA 0.734 58.811 58.000 0.127 0.000 1.073 109 F CB -0.528 38.558 39.000 0.144 0.000 1.203 109 F HN 0.352 nan 8.300 nan 0.000 0.602 110 G N 0.627 109.533 108.800 0.177 0.000 2.542 110 G HA2 0.488 4.448 3.960 -0.000 0.000 0.391 110 G HA3 0.488 4.448 3.960 -0.000 0.000 0.391 110 G C -0.434 174.505 174.900 0.066 0.000 1.551 110 G CA -0.398 44.769 45.100 0.112 0.000 0.946 110 G HN 1.123 nan 8.290 nan 0.000 0.662 111 G N 0.487 109.317 108.800 0.051 0.000 2.520 111 G HA2 0.432 4.392 3.960 -0.000 0.000 0.067 111 G HA3 0.432 4.392 3.960 -0.000 0.000 0.067 111 G C 0.251 175.168 174.900 0.028 0.000 0.977 111 G CA 0.875 45.994 45.100 0.031 0.000 1.152 111 G HN 0.656 nan 8.290 nan 0.000 0.479 112 E N -0.217 119.998 120.200 0.025 0.000 2.290 112 E HA 0.219 4.569 4.350 -0.000 0.000 0.197 112 E C 0.172 176.789 176.600 0.029 0.000 0.948 112 E CA 0.921 57.335 56.400 0.024 0.000 0.895 112 E CB 0.844 30.557 29.700 0.021 0.000 0.865 112 E HN 0.434 nan 8.360 nan 0.000 0.486 113 D N -1.508 118.911 120.400 0.032 0.000 4.428 113 D HA -0.055 4.585 4.640 -0.000 0.000 0.106 113 D C 0.177 176.492 176.300 0.025 0.000 0.401 113 D CA 0.392 54.414 54.000 0.036 0.000 0.578 113 D CB -0.865 39.956 40.800 0.035 0.000 1.643 113 D HN 0.126 nan 8.370 nan 0.000 0.029 114 G N 1.675 110.487 108.800 0.019 0.000 2.239 114 G HA2 0.147 4.107 3.960 -0.000 0.000 0.278 114 G HA3 0.147 4.107 3.960 -0.000 0.000 0.278 114 G C 1.107 175.994 174.900 -0.021 0.000 1.071 114 G CA 0.198 45.303 45.100 0.008 0.000 1.198 114 G HN 0.031 nan 8.290 nan 0.000 0.410 115 M N 1.666 121.250 119.600 -0.026 0.000 2.333 115 M HA 0.122 4.602 4.480 -0.000 0.000 0.257 115 M C 1.269 177.554 176.300 -0.025 0.000 1.078 115 M CA 0.140 55.398 55.300 -0.070 0.000 1.005 115 M CB 0.180 32.742 32.600 -0.064 0.000 1.444 115 M HN 0.432 nan 8.290 nan 0.000 0.496 116 T N 0.785 115.348 114.554 0.015 0.000 2.780 116 T HA 0.185 4.535 4.350 -0.000 0.000 0.294 116 T C -1.053 173.704 174.700 0.095 0.000 0.949 116 T CA -0.236 61.898 62.100 0.056 0.000 1.074 116 T CB 0.430 69.330 68.868 0.053 0.000 0.910 116 T HN 0.178 nan 8.240 nan 0.000 0.501 117 Y N 5.001 125.309 120.300 0.013 0.000 2.436 117 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 117 Y C 0.933 176.890 175.900 0.096 0.000 1.049 117 Y CA 0.215 58.332 58.100 0.028 0.000 1.294 117 Y CB 0.534 38.983 38.460 -0.018 0.000 1.179 117 Y HN 0.959 nan 8.280 nan 0.000 0.520 118 H N 2.783 121.414 119.070 -0.731 0.000 2.521 118 H HA 0.314 4.870 4.556 -0.000 0.000 0.267 118 H C -0.605 174.265 175.328 -0.764 0.000 0.963 118 H CA 0.428 56.164 56.048 -0.520 0.000 1.175 118 H CB 0.537 30.150 29.762 -0.248 0.000 1.450 118 H HN 0.625 nan 8.280 nan 0.000 0.472 119 c N -0.081 117.954 118.600 -0.941 0.000 3.239 119 c HA 0.721 5.291 4.570 -0.000 0.000 0.317 119 c C -1.337 172.591 174.090 -0.269 0.000 1.310 119 c CA -0.454 55.546 56.329 -0.548 0.000 1.371 119 c CB 1.501 43.923 42.510 -0.147 0.000 1.714 119 c HN 0.479 nan 8.230 nan 0.000 0.473 120 S N 2.376 118.070 115.700 -0.010 0.000 2.647 120 S HA 0.591 5.061 4.470 -0.000 0.000 0.300 120 S C -0.817 173.839 174.600 0.093 0.000 1.129 120 S CA -0.258 58.029 58.200 0.145 0.000 1.029 120 S CB 1.142 64.477 63.200 0.224 0.000 1.007 120 S HN 0.617 nan 8.310 nan 0.000 0.484 121 I N 2.016 122.656 120.570 0.117 0.000 2.577 121 I HA 0.352 4.522 4.170 -0.000 0.000 0.300 121 I C 0.002 176.200 176.117 0.134 0.000 0.990 121 I CA -0.172 61.180 61.300 0.088 0.000 1.283 121 I CB 1.640 39.666 38.000 0.044 0.000 1.411 121 I HN 0.531 nan 8.210 nan 0.000 0.515 122 S N 5.916 121.672 115.700 0.095 0.000 2.422 122 S HA 0.303 4.773 4.470 -0.000 0.000 0.226 122 S C -2.483 172.055 174.600 -0.103 0.000 1.242 122 S CA -0.894 57.331 58.200 0.041 0.000 1.231 122 S CB 0.220 63.584 63.200 0.273 0.000 1.067 122 S HN 0.407 nan 8.310 nan 0.000 0.462 123 P HA 0.149 nan 4.420 nan 0.000 0.275 123 P C -0.013 177.190 177.300 -0.163 0.000 1.227 123 P CA -0.193 62.836 63.100 -0.118 0.000 0.781 123 P CB 0.968 32.618 31.700 -0.083 0.000 0.906 124 V N 3.031 122.871 119.914 -0.124 0.000 2.455 124 V HA 0.117 4.237 4.120 -0.000 0.000 0.273 124 V C 1.320 177.398 176.094 -0.028 0.000 1.045 124 V CA 0.870 63.121 62.300 -0.081 0.000 0.976 124 V CB 0.550 32.328 31.823 -0.075 0.000 0.993 124 V HN 0.786 nan 8.190 nan 0.000 0.475 125 S N 4.395 120.088 115.700 -0.011 0.000 2.505 125 S HA 0.575 5.045 4.470 -0.000 0.000 0.216 125 S C 0.635 175.257 174.600 0.036 0.000 1.018 125 S CA 0.285 58.483 58.200 -0.003 0.000 0.911 125 S CB 0.537 63.713 63.200 -0.039 0.000 0.818 125 S HN 1.517 nan 8.310 nan 0.000 0.497 126 G N 0.036 108.888 108.800 0.087 0.000 2.340 126 G HA2 0.610 4.570 3.960 -0.000 0.000 0.299 126 G HA3 0.610 4.570 3.960 -0.000 0.000 0.299 126 G C -1.296 173.695 174.900 0.152 0.000 1.291 126 G CA -0.276 44.882 45.100 0.096 0.000 0.841 126 G HN 0.678 nan 8.290 nan 0.000 0.500 127 A N 0.000 122.859 122.820 0.064 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 127 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486