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_M 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 0.000 176.115 176.094 0.036 0.000 1.182 7 V CA 0.000 62.319 62.300 0.032 0.000 1.235 7 V CB 0.000 31.837 31.823 0.023 0.000 1.184 8 D N 4.089 124.509 120.400 0.033 0.000 4.844 8 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 8 D C -1.448 174.880 176.300 0.046 0.000 1.115 8 D CA 0.853 54.874 54.000 0.034 0.000 1.241 8 D CB 0.401 41.219 40.800 0.031 0.000 0.748 8 D HN 0.647 nan 8.370 nan 0.000 0.368 9 P HA -0.030 nan 4.420 nan 0.000 0.225 9 P C 0.518 177.851 177.300 0.054 0.000 1.156 9 P CA 0.715 63.846 63.100 0.052 0.000 0.787 9 P CB 0.239 31.962 31.700 0.038 0.000 0.802 10 R N 0.019 120.546 120.500 0.045 0.000 3.039 10 R HA 0.566 4.906 4.340 -0.000 0.000 0.336 10 R C 0.008 176.337 176.300 0.048 0.000 1.258 10 R CA -0.264 55.861 56.100 0.043 0.000 1.125 10 R CB 0.456 30.774 30.300 0.030 0.000 1.427 10 R HN 0.073 nan 8.270 nan 0.000 0.588 11 A N 0.759 123.617 122.820 0.063 0.000 2.374 11 A HA 0.473 4.793 4.320 -0.000 0.000 0.317 11 A C -0.772 176.869 177.584 0.095 0.000 1.094 11 A CA -0.869 51.206 52.037 0.063 0.000 0.765 11 A CB 1.175 20.206 19.000 0.051 0.000 1.268 11 A HN 0.126 nan 8.150 nan 0.000 0.438 12 K N 2.076 122.530 120.400 0.089 0.000 2.484 12 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 12 K C 0.278 176.988 176.600 0.184 0.000 1.013 12 K CA -0.028 56.338 56.287 0.132 0.000 1.029 12 K CB 0.232 32.789 32.500 0.096 0.000 0.902 12 K HN 0.709 nan 8.250 nan 0.000 0.481 13 W N 6.035 127.358 121.300 0.038 0.000 2.377 13 W HA -0.067 4.593 4.660 -0.000 0.000 0.341 13 W C -0.754 175.802 176.519 0.063 0.000 1.240 13 W CA -0.053 57.325 57.345 0.055 0.000 1.311 13 W CB 0.541 30.039 29.460 0.063 0.000 1.175 13 W HN 0.544 nan 8.180 nan 0.000 0.571 14 Q N 6.269 125.725 119.800 -0.574 0.000 2.337 14 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 14 Q C -2.845 172.694 176.000 -0.768 0.000 0.982 14 Q CA -2.422 53.084 55.803 -0.496 0.000 0.734 14 Q CB 1.102 29.702 28.738 -0.230 0.000 1.272 14 Q HN 0.215 nan 8.270 nan 0.000 0.461 15 P HA 0.189 nan 4.420 nan 0.000 0.271 15 P C -0.847 176.357 177.300 -0.159 0.000 1.218 15 P CA 0.057 62.923 63.100 -0.390 0.000 0.780 15 P CB 0.701 32.404 31.700 0.004 0.000 0.901 16 Q N -0.113 119.652 119.800 -0.059 0.000 2.456 16 Q HA 0.605 4.945 4.340 -0.000 0.000 0.284 16 Q C -1.323 174.772 176.000 0.158 0.000 1.061 16 Q CA -0.546 55.280 55.803 0.038 0.000 0.799 16 Q CB 1.165 29.929 28.738 0.042 0.000 1.445 16 Q HN 0.152 nan 8.270 nan 0.000 0.411 17 D N -0.264 120.240 120.400 0.174 0.000 2.895 17 D HA 0.228 4.868 4.640 -0.000 0.000 0.350 17 D C -0.520 175.944 176.300 0.274 0.000 1.389 17 D CA 0.072 54.248 54.000 0.294 0.000 0.812 17 D CB 0.036 40.902 40.800 0.110 0.000 1.164 17 D HN 0.687 nan 8.370 nan 0.000 0.455 18 N N -1.850 116.983 118.700 0.222 0.000 2.166 18 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 18 N C 0.786 176.318 175.510 0.038 0.000 1.282 18 N CA -0.054 53.059 53.050 0.105 0.000 0.890 18 N CB 0.562 39.086 38.487 0.062 0.000 1.114 18 N HN -0.067 nan 8.380 nan 0.000 0.494 19 D N 0.684 121.098 120.400 0.024 0.000 2.845 19 D HA 0.152 4.792 4.640 -0.000 0.000 0.272 19 D C 1.574 177.731 176.300 -0.239 0.000 1.275 19 D CA 2.001 55.966 54.000 -0.058 0.000 1.029 19 D CB 0.484 41.290 40.800 0.011 0.000 1.131 19 D HN 0.299 nan 8.370 nan 0.000 0.423 20 I N -2.547 117.762 120.570 -0.434 0.000 4.133 20 I HA -0.337 3.833 4.170 -0.000 0.000 0.108 20 I C 0.573 176.673 176.117 -0.029 0.000 0.508 20 I CA 1.215 62.128 61.300 -0.645 0.000 1.226 20 I CB -1.136 36.398 38.000 -0.776 0.000 1.367 20 I HN 0.059 nan 8.210 nan 0.000 0.189 21 Q N 2.042 121.838 119.800 -0.007 0.000 2.425 21 Q HA 0.534 4.874 4.340 -0.000 0.000 0.204 21 Q C 0.996 177.051 176.000 0.091 0.000 0.933 21 Q CA 0.559 56.391 55.803 0.048 0.000 0.939 21 Q CB 0.541 29.284 28.738 0.008 0.000 1.044 21 Q HN 0.744 nan 8.270 nan 0.000 0.513 22 A N -0.332 122.569 122.820 0.134 0.000 2.304 22 A HA 0.153 4.473 4.320 -0.000 0.000 0.301 22 A C 0.705 178.480 177.584 0.319 0.000 1.132 22 A CA -0.597 51.542 52.037 0.171 0.000 0.819 22 A CB 0.702 19.782 19.000 0.133 0.000 1.094 22 A HN 0.406 nan 8.150 nan 0.000 0.492 23 c N 0.827 119.588 118.600 0.269 0.000 2.491 23 c HA 0.015 4.585 4.570 -0.000 0.000 0.277 23 c C 1.157 175.588 174.090 0.569 0.000 1.455 23 c CA 0.787 57.337 56.329 0.367 0.000 1.758 23 c CB -1.442 41.212 42.510 0.239 0.000 1.745 23 c HN 0.876 nan 8.230 nan 0.000 0.558 24 D N -1.464 119.146 120.400 0.351 0.000 2.463 24 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 24 D C 0.037 176.363 176.300 0.043 0.000 1.174 24 D CA -0.433 53.558 54.000 -0.016 0.000 0.829 24 D CB -0.596 40.067 40.800 -0.229 0.000 0.993 24 D HN 0.440 nan 8.370 nan 0.000 0.497 25 Y N 1.374 121.791 120.300 0.195 0.000 2.359 25 Y HA 0.227 4.777 4.550 0.000 0.000 0.330 25 Y C 1.222 177.247 175.900 0.209 0.000 1.143 25 Y CA -1.308 56.839 58.100 0.078 0.000 1.318 25 Y CB 0.710 39.053 38.460 -0.195 0.000 1.234 25 Y HN 0.058 nan 8.280 nan 0.000 0.522 26 W N 6.305 127.316 121.300 -0.481 0.000 2.290 26 W HA -0.294 4.366 4.660 -0.000 0.000 0.323 26 W C 1.406 177.832 176.519 -0.156 0.000 1.260 26 W CA 2.488 59.673 57.345 -0.267 0.000 1.266 26 W CB -0.177 29.061 29.460 -0.369 0.000 1.149 26 W HN 0.664 nan 8.180 nan 0.000 0.482 27 R N -0.913 118.675 120.500 -1.521 0.000 2.152 27 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 27 R C 1.572 177.734 176.300 -0.231 0.000 1.117 27 R CA 1.311 56.691 56.100 -1.199 0.000 0.981 27 R CB -0.845 28.816 30.300 -1.065 0.000 0.870 27 R HN 0.342 nan 8.270 nan 0.000 0.451 28 H N 0.035 119.143 119.070 0.065 0.000 2.572 28 H HA 0.002 4.558 4.556 -0.000 0.000 0.278 28 H C 1.993 177.282 175.328 -0.065 0.000 1.050 28 H CA -0.036 56.117 56.048 0.176 0.000 1.168 28 H CB -0.804 29.114 29.762 0.260 0.000 1.316 28 H HN 0.382 nan 8.280 nan 0.000 0.610 29 c N 0.483 119.072 118.600 -0.018 0.000 2.400 29 c HA -0.039 4.531 4.570 -0.000 0.000 0.291 29 c C 1.635 175.445 174.090 -0.467 0.000 1.372 29 c CA 0.680 56.706 56.329 -0.506 0.000 1.800 29 c CB -0.971 41.402 42.510 -0.229 0.000 1.869 29 c HN 0.536 nan 8.230 nan 0.000 0.533 30 S N -0.056 115.467 115.700 -0.294 0.000 2.924 30 S HA 0.415 4.885 4.470 -0.000 0.000 0.244 30 S C -0.203 173.903 174.600 -0.824 0.000 0.842 30 S CA -0.543 57.394 58.200 -0.440 0.000 1.086 30 S CB -1.154 61.916 63.200 -0.216 0.000 1.295 30 S HN 0.742 nan 8.310 nan 0.000 0.500 31 I N 0.074 120.206 120.570 -0.731 0.000 2.720 31 I HA 0.819 4.989 4.170 -0.000 0.000 0.287 31 I C 0.176 176.080 176.117 -0.356 0.000 1.090 31 I CA -0.858 60.078 61.300 -0.606 0.000 1.384 31 I CB 1.031 38.829 38.000 -0.336 0.000 1.420 31 I HN 0.295 nan 8.210 nan 0.000 0.575 32 A N 4.104 126.752 122.820 -0.287 0.000 2.569 32 A HA 0.801 5.121 4.320 -0.000 0.000 0.282 32 A C 0.073 177.493 177.584 -0.274 0.000 1.165 32 A CA 0.266 52.153 52.037 -0.249 0.000 0.747 32 A CB 0.541 19.390 19.000 -0.251 0.000 1.215 32 A HN 1.431 nan 8.150 nan 0.000 0.431 33 G N 1.769 110.478 108.800 -0.152 0.000 2.181 33 G HA2 0.044 4.004 3.960 -0.000 0.000 0.098 33 G HA3 0.044 4.004 3.960 -0.000 0.000 0.098 33 G C -1.147 173.804 174.900 0.086 0.000 1.237 33 G CA -0.340 44.764 45.100 0.007 0.000 1.238 33 G HN 0.833 nan 8.290 nan 0.000 0.468 34 N N -0.136 118.668 118.700 0.175 0.000 2.229 34 N HA 0.539 5.279 4.740 -0.000 0.000 0.298 34 N C -0.804 174.667 175.510 -0.065 0.000 1.114 34 N CA -0.719 52.331 53.050 -0.001 0.000 0.776 34 N CB 2.599 41.047 38.487 -0.065 0.000 1.501 34 N HN 0.433 nan 8.380 nan 0.000 0.474 35 I N 1.203 121.709 120.570 -0.106 0.000 2.556 35 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 35 I C 1.486 177.548 176.117 -0.091 0.000 1.114 35 I CA -0.451 60.778 61.300 -0.118 0.000 1.418 35 I CB 0.470 38.398 38.000 -0.120 0.000 1.394 35 I HN 0.647 nan 8.210 nan 0.000 0.552 36 c N 3.324 121.885 118.600 -0.066 0.000 2.435 36 c HA -0.139 4.431 4.570 -0.000 0.000 0.279 36 c C 2.320 176.389 174.090 -0.036 0.000 1.321 36 c CA 0.521 56.814 56.329 -0.060 0.000 1.752 36 c CB -0.996 41.493 42.510 -0.036 0.000 1.959 36 c HN 0.888 nan 8.230 nan 0.000 0.500 37 D N 0.092 120.480 120.400 -0.020 0.000 2.221 37 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 37 D C 1.664 177.953 176.300 -0.018 0.000 0.982 37 D CA 1.009 55.001 54.000 -0.014 0.000 0.857 37 D CB -0.220 40.576 40.800 -0.008 0.000 0.934 37 D HN 0.494 nan 8.370 nan 0.000 0.475 38 c N -0.235 118.349 118.600 -0.027 0.000 2.576 38 c HA 0.243 4.813 4.570 -0.000 0.000 0.267 38 c C 1.383 175.462 174.090 -0.018 0.000 1.364 38 c CA 0.557 56.871 56.329 -0.024 0.000 1.723 38 c CB -1.407 41.086 42.510 -0.030 0.000 1.778 38 c HN 0.416 nan 8.230 nan 0.000 0.572 39 S N -1.240 114.452 115.700 -0.013 0.000 2.828 39 S HA 0.555 5.025 4.470 -0.000 0.000 0.240 39 S C 0.413 175.033 174.600 0.033 0.000 0.912 39 S CA 0.676 58.891 58.200 0.025 0.000 1.100 39 S CB -0.090 63.143 63.200 0.054 0.000 1.271 39 S HN 1.275 nan 8.310 nan 0.000 0.476 40 A N -0.919 121.905 122.820 0.006 0.000 3.469 40 A HA 0.020 4.340 4.320 -0.000 0.000 0.244 40 A C 1.253 178.825 177.584 -0.020 0.000 1.181 40 A CA 0.707 52.740 52.037 -0.006 0.000 1.418 40 A CB -2.165 16.830 19.000 -0.008 0.000 1.060 40 A HN 1.696 nan 8.150 nan 0.000 0.897 41 G N -0.723 108.065 108.800 -0.020 0.000 2.714 41 G HA2 0.814 4.774 3.960 -0.000 0.000 0.197 41 G HA3 0.814 4.774 3.960 -0.000 0.000 0.197 41 G C 0.281 175.171 174.900 -0.017 0.000 1.449 41 G CA 0.842 45.927 45.100 -0.025 0.000 1.065 41 G HN 2.048 nan 8.290 nan 0.000 0.575 42 S N -2.244 113.449 115.700 -0.012 0.000 2.705 42 S HA 0.367 4.837 4.470 -0.000 0.000 0.280 42 S C 0.988 175.591 174.600 0.006 0.000 1.174 42 S CA -0.500 57.696 58.200 -0.007 0.000 0.823 42 S CB 1.107 64.302 63.200 -0.008 0.000 1.162 42 S HN 0.599 nan 8.310 nan 0.000 0.487 43 L N 0.973 122.203 121.223 0.011 0.000 2.129 43 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 43 L C 1.753 178.646 176.870 0.039 0.000 1.087 43 L CA 2.659 57.523 54.840 0.040 0.000 0.757 43 L CB -0.942 41.131 42.059 0.024 0.000 0.896 43 L HN 1.117 nan 8.230 nan 0.000 0.434 44 T N -6.096 108.467 114.554 0.014 0.000 3.087 44 T HA 0.209 4.559 4.350 -0.000 0.000 0.283 44 T C 0.491 175.190 174.700 -0.001 0.000 0.956 44 T CA -0.315 61.787 62.100 0.004 0.000 0.894 44 T CB 0.324 69.187 68.868 -0.009 0.000 1.160 44 T HN 0.096 nan 8.240 nan 0.000 0.532 45 S N 0.557 116.256 115.700 -0.003 0.000 2.578 45 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 45 S C -0.077 174.512 174.600 -0.018 0.000 1.091 45 S CA -0.659 57.535 58.200 -0.011 0.000 1.032 45 S CB 1.264 64.456 63.200 -0.013 0.000 1.064 45 S HN 0.520 nan 8.310 nan 0.000 0.508 46 c N 3.228 121.811 118.600 -0.029 0.000 2.443 46 c HA 0.536 5.106 4.570 -0.000 0.000 0.369 46 c C -1.946 172.102 174.090 -0.070 0.000 1.241 46 c CA -1.145 55.153 56.329 -0.050 0.000 2.413 46 c CB -0.044 42.427 42.510 -0.066 0.000 2.451 46 c HN 0.613 nan 8.230 nan 0.000 0.595 47 P HA 0.296 nan 4.420 nan 0.000 0.274 47 P C -2.607 174.587 177.300 -0.178 0.000 1.256 47 P CA -1.037 61.990 63.100 -0.122 0.000 0.795 47 P CB -0.388 31.232 31.700 -0.133 0.000 1.038 48 P HA 0.112 nan 4.420 nan 0.000 0.272 48 P C 0.896 178.091 177.300 -0.175 0.000 1.223 48 P CA 0.596 63.627 63.100 -0.115 0.000 0.784 48 P CB 0.102 31.772 31.700 -0.050 0.000 0.923 49 G N 0.093 108.842 108.800 -0.085 0.000 2.189 49 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 49 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 49 G C 0.466 175.337 174.900 -0.049 0.000 0.975 49 G CA 0.662 45.768 45.100 0.011 0.000 0.644 49 G HN 0.792 nan 8.290 nan 0.000 0.537 50 T N 0.112 114.490 114.554 -0.293 0.000 2.943 50 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 50 T C -0.020 174.601 174.700 -0.131 0.000 1.015 50 T CA -0.471 61.426 62.100 -0.337 0.000 1.042 50 T CB 0.859 69.391 68.868 -0.560 0.000 1.055 50 T HN 0.401 nan 8.240 nan 0.000 0.500 51 L N 2.814 123.993 121.223 -0.073 0.000 2.329 51 L HA 0.568 4.908 4.340 -0.000 0.000 0.279 51 L C -0.338 176.522 176.870 -0.017 0.000 1.014 51 L CA -0.944 53.879 54.840 -0.028 0.000 0.814 51 L CB 1.662 43.722 42.059 0.002 0.000 1.257 51 L HN 0.302 nan 8.230 nan 0.000 0.424 52 V N 1.588 121.500 119.914 -0.003 0.000 2.488 52 V HA 0.625 4.745 4.120 -0.000 0.000 0.277 52 V C 0.736 176.854 176.094 0.040 0.000 1.046 52 V CA -0.621 61.688 62.300 0.015 0.000 0.986 52 V CB 0.628 32.458 31.823 0.012 0.000 0.989 52 V HN 0.890 nan 8.190 nan 0.000 0.475 53 A N 3.964 126.821 122.820 0.061 0.000 2.287 53 A HA 0.571 4.891 4.320 -0.000 0.000 0.273 53 A C 1.210 178.854 177.584 0.099 0.000 1.091 53 A CA -0.086 52.008 52.037 0.095 0.000 0.817 53 A CB 0.678 19.755 19.000 0.129 0.000 1.069 53 A HN 0.808 nan 8.150 nan 0.000 0.492 54 S N 0.170 115.947 115.700 0.129 0.000 2.456 54 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 54 S C 1.297 175.965 174.600 0.113 0.000 1.035 54 S CA 0.475 58.736 58.200 0.103 0.000 0.940 54 S CB -0.195 63.064 63.200 0.098 0.000 0.799 54 S HN 1.142 nan 8.310 nan 0.000 0.508 55 G N 1.660 110.594 108.800 0.224 0.000 2.614 55 G HA2 0.440 4.400 3.960 -0.000 0.000 0.239 55 G HA3 0.440 4.400 3.960 -0.000 0.000 0.239 55 G C -0.108 174.859 174.900 0.112 0.000 1.240 55 G CA 0.432 45.694 45.100 0.271 0.000 0.842 55 G HN 0.578 nan 8.290 nan 0.000 0.584 59 G N 0.347 109.212 108.800 0.108 0.000 2.731 59 G HA2 0.635 4.595 3.960 -0.000 0.000 0.298 59 G HA3 0.635 4.595 3.960 -0.000 0.000 0.298 59 G C -0.916 174.035 174.900 0.085 0.000 1.424 59 G CA -0.031 45.147 45.100 0.130 0.000 1.029 59 G HN 1.671 nan 8.290 nan 0.000 0.518 60 S N 0.707 116.461 115.700 0.091 0.000 2.399 60 S HA 0.446 4.916 4.470 -0.000 0.000 0.301 60 S C 0.283 175.000 174.600 0.195 0.000 1.093 60 S CA -0.576 57.697 58.200 0.122 0.000 1.077 60 S CB -0.710 62.548 63.200 0.097 0.000 0.980 60 S HN 0.659 nan 8.310 nan 0.000 0.494 61 c N 5.390 124.154 118.600 0.272 0.000 2.341 61 c HA 0.405 4.975 4.570 -0.000 0.000 0.338 61 c C -0.126 174.389 174.090 0.707 0.000 1.257 61 c CA -0.975 55.614 56.329 0.433 0.000 1.883 61 c CB -0.496 42.146 42.510 0.221 0.000 2.334 61 c HN 0.884 nan 8.230 nan 0.000 0.524 62 Y N 3.392 124.002 120.300 0.516 0.000 2.452 62 Y HA 0.243 4.793 4.550 -0.000 0.000 0.348 62 Y C 0.503 176.371 175.900 -0.053 0.000 0.985 62 Y CA 0.092 58.352 58.100 0.266 0.000 1.214 62 Y CB -0.051 38.510 38.460 0.167 0.000 1.136 62 Y HN 0.745 nan 8.280 nan 0.000 0.523 63 N N 8.677 126.748 118.700 -1.047 0.000 2.420 63 N HA 0.156 4.896 4.740 -0.000 0.000 0.262 63 N C -2.051 172.800 175.510 -1.098 0.000 1.144 63 N CA -2.228 49.838 53.050 -1.640 0.000 0.952 63 N CB 1.401 38.917 38.487 -1.618 0.000 1.081 63 N HN 0.364 nan 8.380 nan 0.000 0.480 64 P HA -0.017 nan 4.420 nan 0.000 0.215 64 P C -1.371 175.753 177.300 -0.293 0.000 1.157 64 P CA 1.095 63.999 63.100 -0.327 0.000 0.863 64 P CB -0.502 31.129 31.700 -0.114 0.000 0.787 65 P HA -0.107 nan 4.420 nan 0.000 0.202 65 P C -0.123 177.046 177.300 -0.219 0.000 1.171 65 P CA 1.563 64.537 63.100 -0.210 0.000 0.925 65 P CB -0.957 30.624 31.700 -0.198 0.000 0.760 66 D N 0.013 120.255 120.400 -0.263 0.000 2.312 66 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 66 D C -2.252 173.852 176.300 -0.326 0.000 1.150 66 D CA -2.306 51.567 54.000 -0.211 0.000 0.870 66 D CB -0.245 40.476 40.800 -0.132 0.000 1.153 66 D HN 0.138 nan 8.370 nan 0.000 0.457 67 P HA 0.048 nan 4.420 nan 0.000 0.249 67 P C -0.946 176.158 177.300 -0.328 0.000 1.686 67 P CA -0.198 62.703 63.100 -0.332 0.000 0.873 67 P CB -0.533 31.151 31.700 -0.026 0.000 1.828 68 N N -0.316 118.123 118.700 -0.435 0.000 2.240 68 N HA 0.262 5.002 4.740 -0.000 0.000 0.302 68 N C -0.701 174.602 175.510 -0.345 0.000 1.106 68 N CA -0.858 51.992 53.050 -0.335 0.000 0.778 68 N CB 2.020 40.313 38.487 -0.323 0.000 1.431 68 N HN -0.117 nan 8.380 nan 0.000 0.479 69 K N 1.141 121.445 120.400 -0.161 0.000 2.174 69 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 69 K C -1.042 175.490 176.600 -0.113 0.000 1.015 69 K CA -0.228 56.091 56.287 0.053 0.000 0.933 69 K CB 0.740 33.340 32.500 0.166 0.000 1.025 69 K HN 0.498 nan 8.250 nan 0.000 0.463 70 Y N 0.676 121.110 120.300 0.222 0.000 2.545 70 Y HA 0.317 4.867 4.550 0.000 0.000 0.348 70 Y C 0.135 176.102 175.900 0.111 0.000 1.002 70 Y CA -1.105 57.099 58.100 0.173 0.000 1.039 70 Y CB 1.315 39.930 38.460 0.259 0.000 1.271 70 Y HN 0.335 nan 8.280 nan 0.000 0.467 71 I N 2.982 123.675 120.570 0.204 0.000 2.347 71 I HA 0.101 4.271 4.170 -0.000 0.000 0.294 71 I C -0.291 175.820 176.117 -0.011 0.000 1.090 71 I CA 0.226 61.570 61.300 0.074 0.000 1.314 71 I CB 0.295 38.318 38.000 0.038 0.000 1.423 71 I HN 0.664 nan 8.210 nan 0.000 0.503 72 T N 6.665 121.143 114.554 -0.127 0.000 2.767 72 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 72 T C 0.328 174.741 174.700 -0.477 0.000 0.963 72 T CA -0.496 61.375 62.100 -0.382 0.000 1.019 72 T CB 1.233 69.738 68.868 -0.604 0.000 0.923 72 T HN 0.669 nan 8.240 nan 0.000 0.468 73 A N 3.864 126.446 122.820 -0.397 0.000 2.341 73 A HA 0.516 4.836 4.320 -0.000 0.000 0.326 73 A C -0.755 176.675 177.584 -0.256 0.000 1.402 73 A CA -0.622 51.258 52.037 -0.263 0.000 0.957 73 A CB -0.227 18.688 19.000 -0.143 0.000 1.151 73 A HN 0.847 nan 8.150 nan 0.000 0.533 74 Y N 2.718 123.000 120.300 -0.030 0.000 2.613 74 Y HA 0.224 4.774 4.550 -0.000 0.000 0.354 74 Y C 1.083 177.011 175.900 0.048 0.000 1.063 74 Y CA 0.217 58.326 58.100 0.016 0.000 1.384 74 Y CB 0.260 38.742 38.460 0.036 0.000 1.199 74 Y HN 0.547 nan 8.280 nan 0.000 0.517 75 R N 2.023 122.624 120.500 0.168 0.000 2.404 75 R HA 0.249 4.589 4.340 -0.000 0.000 0.291 75 R C -0.851 175.556 176.300 0.179 0.000 1.025 75 R CA -0.878 55.313 56.100 0.152 0.000 0.991 75 R CB 0.932 31.280 30.300 0.080 0.000 1.053 75 R HN 0.506 nan 8.270 nan 0.000 0.479 76 D N 0.796 121.313 120.400 0.195 0.000 2.253 76 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 76 D C -0.504 175.833 176.300 0.061 0.000 1.049 76 D CA -0.287 53.816 54.000 0.171 0.000 0.929 76 D CB 1.278 42.238 40.800 0.266 0.000 1.176 76 D HN 0.398 nan 8.370 nan 0.000 0.437 77 c N 2.272 120.858 118.600 -0.024 0.000 2.239 77 c HA 0.472 5.042 4.570 -0.000 0.000 0.323 77 c C 0.442 174.496 174.090 -0.059 0.000 1.205 77 c CA -0.861 55.439 56.329 -0.049 0.000 1.584 77 c CB -1.094 41.381 42.510 -0.058 0.000 2.201 77 c HN 0.547 nan 8.230 nan 0.000 0.475 78 c N 1.041 119.624 118.600 -0.027 0.000 2.451 78 c HA 0.926 5.496 4.570 -0.000 0.000 0.391 78 c C 1.357 175.466 174.090 0.032 0.000 1.286 78 c CA 0.510 56.843 56.329 0.006 0.000 1.935 78 c CB 0.356 42.875 42.510 0.015 0.000 2.188 78 c HN 1.193 nan 8.230 nan 0.000 0.523 79 G N -0.518 108.329 108.800 0.080 0.000 2.132 79 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.234 79 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.234 79 G C -0.683 174.370 174.900 0.256 0.000 0.989 79 G CA 0.322 45.496 45.100 0.123 0.000 0.676 79 G HN 0.665 nan 8.290 nan 0.000 0.522 80 Y N -0.390 119.858 120.300 -0.087 0.000 2.625 80 Y HA 0.524 5.074 4.550 -0.000 0.000 0.338 80 Y C 0.129 176.043 175.900 0.023 0.000 1.123 80 Y CA -1.345 56.688 58.100 -0.111 0.000 1.046 80 Y CB 1.117 39.320 38.460 -0.430 0.000 1.299 80 Y HN 0.161 nan 8.280 nan 0.000 0.464 81 N N 0.549 119.367 118.700 0.196 0.000 2.483 81 N HA 0.383 5.123 4.740 -0.000 0.000 0.269 81 N C -0.828 174.835 175.510 0.256 0.000 1.209 81 N CA -0.413 52.735 53.050 0.164 0.000 0.969 81 N CB 1.091 39.622 38.487 0.074 0.000 1.173 81 N HN 0.457 nan 8.380 nan 0.000 0.475 82 V N 1.778 121.778 119.914 0.143 0.000 2.681 82 V HA -0.117 4.003 4.120 -0.000 0.000 0.306 82 V C 1.832 177.936 176.094 0.016 0.000 1.077 82 V CA 0.247 62.579 62.300 0.053 0.000 1.224 82 V CB 0.180 32.059 31.823 0.093 0.000 0.879 82 V HN 0.830 nan 8.190 nan 0.000 0.494 83 S N 2.366 117.936 115.700 -0.217 0.000 2.399 83 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 83 S C 1.815 176.399 174.600 -0.027 0.000 1.022 83 S CA 1.162 59.286 58.200 -0.126 0.000 0.983 83 S CB -0.610 62.386 63.200 -0.340 0.000 0.803 83 S HN 2.542 nan 8.310 nan 0.000 0.480 84 G N 1.478 110.256 108.800 -0.038 0.000 2.176 84 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 84 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 84 G C 0.727 175.620 174.900 -0.012 0.000 0.979 84 G CA 0.397 45.493 45.100 -0.007 0.000 0.641 84 G HN 0.577 nan 8.290 nan 0.000 0.530 85 R N -0.270 120.212 120.500 -0.029 0.000 0.815 85 R HA 0.245 4.585 4.340 -0.000 0.000 0.063 85 R C 1.087 177.375 176.300 -0.021 0.000 0.638 85 R CA 0.709 56.794 56.100 -0.023 0.000 2.117 85 R CB -0.917 29.366 30.300 -0.028 0.000 0.568 85 R HN 0.315 nan 8.270 nan 0.000 0.775 86 c N 3.069 121.652 118.600 -0.028 0.000 2.734 86 c HA 0.263 4.833 4.570 -0.000 0.000 0.398 86 c C 0.738 174.811 174.090 -0.029 0.000 1.090 86 c CA -0.893 55.423 56.329 -0.022 0.000 1.251 86 c CB -2.235 40.260 42.510 -0.026 0.000 1.789 86 c HN 0.395 nan 8.230 nan 0.000 0.556 87 A N 2.352 125.163 122.820 -0.015 0.000 2.363 87 A HA 0.644 4.964 4.320 -0.000 0.000 0.270 87 A C 0.045 177.619 177.584 -0.015 0.000 1.121 87 A CA -0.097 51.931 52.037 -0.014 0.000 0.800 87 A CB 0.236 19.233 19.000 -0.005 0.000 1.052 87 A HN 0.862 nan 8.150 nan 0.000 0.493 88 c N 1.128 119.707 118.600 -0.035 0.000 3.173 88 c HA 0.698 5.268 4.570 -0.000 0.000 0.310 88 c C -0.648 173.398 174.090 -0.073 0.000 1.306 88 c CA -0.717 55.591 56.329 -0.035 0.000 1.426 88 c CB 1.379 43.867 42.510 -0.038 0.000 1.800 88 c HN 0.873 nan 8.230 nan 0.000 0.470 89 L N 3.315 124.498 121.223 -0.067 0.000 2.573 89 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 89 L C -1.417 175.383 176.870 -0.117 0.000 0.997 89 L CA 0.186 54.963 54.840 -0.105 0.000 0.890 89 L CB 0.680 42.690 42.059 -0.080 0.000 1.179 89 L HN 0.788 nan 8.230 nan 0.000 0.439 90 N N 1.234 119.815 118.700 -0.198 0.000 2.430 90 N HA 0.567 5.307 4.740 -0.000 0.000 0.298 90 N C 0.287 175.631 175.510 -0.277 0.000 1.130 90 N CA -0.219 52.660 53.050 -0.286 0.000 0.894 90 N CB 2.157 40.343 38.487 -0.502 0.000 1.209 90 N HN 0.503 nan 8.380 nan 0.000 0.503 91 T N -2.954 111.439 114.554 -0.269 0.000 3.604 91 T HA 0.167 4.517 4.350 -0.000 0.000 0.305 91 T C -0.427 174.173 174.700 -0.167 0.000 0.978 91 T CA -0.529 61.459 62.100 -0.187 0.000 0.999 91 T CB -0.081 68.715 68.868 -0.120 0.000 1.204 91 T HN 0.171 nan 8.240 nan 0.000 0.476 92 E N 2.027 122.082 120.200 -0.241 0.000 2.081 92 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 92 E C 1.284 177.838 176.600 -0.077 0.000 1.180 92 E CA 0.648 56.951 56.400 -0.160 0.000 0.926 92 E CB 0.229 29.790 29.700 -0.231 0.000 1.035 92 E HN 0.838 nan 8.360 nan 0.000 0.418 93 G N 3.994 112.766 108.800 -0.046 0.000 2.149 93 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.235 93 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.235 93 G C 0.913 175.794 174.900 -0.032 0.000 1.018 93 G CA 0.692 45.778 45.100 -0.024 0.000 0.728 93 G HN 0.560 nan 8.290 nan 0.000 0.508 94 E N -0.296 119.872 120.200 -0.052 0.000 2.097 94 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 94 E C 1.134 177.698 176.600 -0.060 0.000 1.000 94 E CA 1.182 57.549 56.400 -0.055 0.000 0.804 94 E CB -0.021 29.637 29.700 -0.070 0.000 0.740 94 E HN 1.386 nan 8.360 nan 0.000 0.454 95 L N -0.743 120.433 121.223 -0.078 0.000 0.626 95 L HA -0.135 4.205 4.340 -0.000 0.000 0.357 95 L C -2.371 174.381 176.870 -0.196 0.000 1.004 95 L CA 0.671 55.431 54.840 -0.133 0.000 1.223 95 L CB -1.174 40.817 42.059 -0.114 0.000 0.120 95 L HN 0.245 nan 8.230 nan 0.000 0.114 96 P HA 0.162 nan 4.420 nan 0.000 0.274 96 P C 0.964 178.029 177.300 -0.392 0.000 1.260 96 P CA -0.317 62.547 63.100 -0.393 0.000 0.793 96 P CB 0.546 31.997 31.700 -0.415 0.000 1.048 97 V N 0.833 120.640 119.914 -0.179 0.000 2.636 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.258 97 V C 0.758 176.859 176.094 0.012 0.000 1.092 97 V CA 1.598 63.870 62.300 -0.046 0.000 1.110 97 V CB -1.773 30.053 31.823 0.006 0.000 0.685 97 V HN 0.486 nan 8.190 nan 0.000 0.481 98 Y N 1.414 121.736 120.300 0.037 0.000 2.990 98 Y HA 0.355 4.905 4.550 0.000 0.000 0.360 98 Y C 0.556 176.492 175.900 0.061 0.000 1.130 98 Y CA -0.853 57.272 58.100 0.042 0.000 2.047 98 Y CB -2.065 36.412 38.460 0.027 0.000 2.189 98 Y HN 0.355 nan 8.280 nan 0.000 0.406 99 N N 2.404 121.147 118.700 0.072 0.000 5.739 99 N HA -0.312 4.428 4.740 -0.000 0.000 0.380 99 N C 0.920 176.494 175.510 0.106 0.000 1.066 99 N CA 1.585 54.713 53.050 0.130 0.000 2.435 99 N CB 0.153 38.741 38.487 0.170 0.000 0.610 99 N HN 0.845 nan 8.380 nan 0.000 0.684 100 K N -0.631 119.891 120.400 0.204 0.000 3.288 100 K HA -0.323 3.997 4.320 -0.000 0.000 0.301 100 K C -0.006 176.618 176.600 0.041 0.000 1.161 100 K CA 2.694 59.038 56.287 0.096 0.000 0.958 100 K CB -1.169 31.316 32.500 -0.026 0.000 1.298 100 K HN 0.736 nan 8.250 nan 0.000 0.408 101 D N 0.609 121.041 120.400 0.054 0.000 2.398 101 D HA 0.204 4.844 4.640 -0.000 0.000 0.210 101 D C 0.398 176.731 176.300 0.055 0.000 1.094 101 D CA 0.558 54.578 54.000 0.033 0.000 0.839 101 D CB 0.522 41.323 40.800 0.002 0.000 0.963 101 D HN 0.481 nan 8.370 nan 0.000 0.506 102 A N 1.862 124.745 122.820 0.104 0.000 2.409 102 A HA 0.158 4.478 4.320 -0.000 0.000 0.267 102 A C 0.858 178.547 177.584 0.176 0.000 1.127 102 A CA -0.401 51.693 52.037 0.095 0.000 0.795 102 A CB -0.201 18.840 19.000 0.069 0.000 1.061 102 A HN 0.308 nan 8.150 nan 0.000 0.502 103 N N 1.052 119.778 118.700 0.044 0.000 2.214 103 N HA 0.008 4.748 4.740 -0.000 0.000 0.214 103 N C -0.721 174.735 175.510 -0.089 0.000 1.132 103 N CA -0.275 52.779 53.050 0.006 0.000 0.856 103 N CB 0.461 38.894 38.487 -0.090 0.000 1.020 103 N HN 0.542 nan 8.380 nan 0.000 0.509 104 D N 0.843 121.179 120.400 -0.106 0.000 2.346 104 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 104 D C 0.643 176.809 176.300 -0.224 0.000 1.001 104 D CA 0.128 54.033 54.000 -0.158 0.000 0.871 104 D CB 0.850 41.576 40.800 -0.124 0.000 0.943 104 D HN 0.386 nan 8.370 nan 0.000 0.518 105 I N 2.099 122.500 120.570 -0.282 0.000 2.588 105 I HA -0.006 4.164 4.170 -0.000 0.000 0.283 105 I C 0.553 176.340 176.117 -0.550 0.000 1.119 105 I CA -0.631 60.364 61.300 -0.508 0.000 1.419 105 I CB 0.843 38.288 38.000 -0.925 0.000 1.394 105 I HN -0.128 nan 8.210 nan 0.000 0.562 106 I N 4.297 124.600 120.570 -0.446 0.000 2.293 106 I HA 0.163 4.333 4.170 -0.000 0.000 0.299 106 I C -0.873 175.049 176.117 -0.325 0.000 1.153 106 I CA -0.109 61.007 61.300 -0.307 0.000 1.302 106 I CB -0.461 37.429 38.000 -0.183 0.000 1.460 106 I HN 0.332 nan 8.210 nan 0.000 0.552 107 W N 5.318 126.598 121.300 -0.034 0.000 2.659 107 W HA 0.350 5.010 4.660 -0.000 0.000 0.342 107 W C 0.495 176.947 176.519 -0.111 0.000 1.287 107 W CA -0.725 56.618 57.345 -0.004 0.000 1.460 107 W CB 0.742 30.286 29.460 0.140 0.000 1.503 107 W HN 0.609 nan 8.180 nan 0.000 0.483 108 c N 2.953 121.400 118.600 -0.255 0.000 3.772 108 c HA 0.168 4.738 4.570 -0.000 0.000 0.293 108 c C 0.291 174.281 174.090 -0.168 0.000 1.659 108 c CA -0.791 55.433 56.329 -0.176 0.000 1.810 108 c CB -1.251 41.156 42.510 -0.171 0.000 3.059 108 c HN 0.402 nan 8.230 nan 0.000 0.617 109 F N 2.569 122.624 119.950 0.176 0.000 2.506 109 F HA 0.429 4.956 4.527 0.000 0.000 0.353 109 F C 1.181 177.042 175.800 0.103 0.000 1.194 109 F CA 1.039 59.119 58.000 0.135 0.000 1.048 109 F CB -0.638 38.462 39.000 0.167 0.000 1.160 109 F HN 0.361 nan 8.300 nan 0.000 0.598 110 G N 0.570 109.476 108.800 0.177 0.000 2.326 110 G HA2 0.502 4.462 3.960 -0.000 0.000 0.299 110 G HA3 0.502 4.462 3.960 -0.000 0.000 0.299 110 G C -0.451 174.491 174.900 0.070 0.000 1.643 110 G CA -0.348 44.822 45.100 0.117 0.000 0.916 110 G HN 1.133 nan 8.290 nan 0.000 0.700 111 G N 0.297 109.130 108.800 0.055 0.000 2.520 111 G HA2 0.426 4.386 3.960 -0.000 0.000 0.067 111 G HA3 0.426 4.386 3.960 -0.000 0.000 0.067 111 G C 0.204 175.124 174.900 0.033 0.000 0.977 111 G CA 0.915 46.037 45.100 0.037 0.000 1.152 111 G HN 0.713 nan 8.290 nan 0.000 0.479 112 E N -0.415 119.803 120.200 0.029 0.000 2.364 112 E HA 0.231 4.581 4.350 -0.000 0.000 0.203 112 E C 0.056 176.673 176.600 0.028 0.000 0.888 112 E CA 0.809 57.225 56.400 0.026 0.000 0.989 112 E CB 0.941 30.655 29.700 0.023 0.000 0.985 112 E HN 0.411 nan 8.360 nan 0.000 0.499 113 D N -1.357 119.061 120.400 0.030 0.000 4.428 113 D HA -0.053 4.587 4.640 -0.000 0.000 0.106 113 D C 0.172 176.484 176.300 0.021 0.000 0.401 113 D CA 0.444 54.463 54.000 0.031 0.000 0.578 113 D CB -0.952 39.866 40.800 0.030 0.000 1.643 113 D HN 0.140 nan 8.370 nan 0.000 0.029 114 G N 1.300 110.112 108.800 0.019 0.000 2.248 114 G HA2 0.254 4.214 3.960 -0.000 0.000 0.260 114 G HA3 0.254 4.214 3.960 -0.000 0.000 0.260 114 G C 1.014 175.905 174.900 -0.015 0.000 1.214 114 G CA 0.267 45.374 45.100 0.012 0.000 0.979 114 G HN 0.030 nan 8.290 nan 0.000 0.454 115 M N 1.736 121.322 119.600 -0.022 0.000 2.289 115 M HA 0.125 4.605 4.480 -0.000 0.000 0.335 115 M C 1.041 177.324 176.300 -0.030 0.000 0.961 115 M CA -0.074 55.185 55.300 -0.067 0.000 1.018 115 M CB 0.365 32.914 32.600 -0.084 0.000 1.678 115 M HN 0.502 nan 8.290 nan 0.000 0.589 116 T N 0.713 115.276 114.554 0.016 0.000 2.817 116 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 116 T C -1.002 173.764 174.700 0.109 0.000 0.964 116 T CA -0.148 61.987 62.100 0.058 0.000 1.085 116 T CB 0.598 69.501 68.868 0.058 0.000 0.921 116 T HN 0.210 nan 8.240 nan 0.000 0.502 117 Y N 4.892 125.199 120.300 0.011 0.000 2.393 117 Y HA 0.266 4.816 4.550 -0.000 0.000 0.338 117 Y C 0.943 176.897 175.900 0.091 0.000 1.029 117 Y CA 0.025 58.140 58.100 0.025 0.000 1.239 117 Y CB 0.590 39.036 38.460 -0.023 0.000 1.170 117 Y HN 0.969 nan 8.280 nan 0.000 0.515 118 H N 3.198 121.908 119.070 -0.600 0.000 2.594 118 H HA 0.314 4.870 4.556 -0.000 0.000 0.274 118 H C -0.645 174.220 175.328 -0.772 0.000 0.982 118 H CA 0.390 56.146 56.048 -0.486 0.000 1.228 118 H CB 0.556 30.175 29.762 -0.239 0.000 1.447 118 H HN 0.640 nan 8.280 nan 0.000 0.485 119 c N -0.211 117.693 118.600 -1.159 0.000 3.303 119 c HA 0.641 5.211 4.570 -0.000 0.000 0.340 119 c C -1.545 172.363 174.090 -0.303 0.000 1.274 119 c CA -0.486 55.428 56.329 -0.692 0.000 1.234 119 c CB 1.089 43.423 42.510 -0.293 0.000 1.532 119 c HN 0.473 nan 8.230 nan 0.000 0.483 120 S N 2.481 118.179 115.700 -0.004 0.000 2.557 120 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 120 S C -0.789 173.880 174.600 0.115 0.000 1.116 120 S CA -0.399 57.899 58.200 0.163 0.000 0.992 120 S CB 1.500 64.857 63.200 0.262 0.000 1.028 120 S HN 0.712 nan 8.310 nan 0.000 0.484 121 I N 1.789 122.438 120.570 0.132 0.000 2.797 121 I HA 0.373 4.543 4.170 -0.000 0.000 0.310 121 I C -0.213 175.993 176.117 0.149 0.000 0.990 121 I CA -0.292 61.070 61.300 0.103 0.000 1.228 121 I CB 1.619 39.655 38.000 0.060 0.000 1.406 121 I HN 0.642 nan 8.210 nan 0.000 0.534 122 S N 5.192 120.946 115.700 0.089 0.000 2.327 122 S HA 0.309 4.779 4.470 -0.000 0.000 0.203 122 S C -2.533 171.980 174.600 -0.146 0.000 1.326 122 S CA -0.833 57.359 58.200 -0.013 0.000 1.248 122 S CB 0.316 63.634 63.200 0.197 0.000 1.199 122 S HN 0.396 nan 8.310 nan 0.000 0.422 123 P HA 0.175 nan 4.420 nan 0.000 0.281 123 P C -0.091 177.107 177.300 -0.170 0.000 1.252 123 P CA -0.236 62.787 63.100 -0.127 0.000 0.778 123 P CB 1.100 32.751 31.700 -0.083 0.000 0.895 124 V N 3.670 123.504 119.914 -0.133 0.000 2.405 124 V HA 0.090 4.210 4.120 -0.000 0.000 0.264 124 V C 1.361 177.437 176.094 -0.030 0.000 1.048 124 V CA 0.663 62.906 62.300 -0.094 0.000 0.966 124 V CB 0.220 31.983 31.823 -0.101 0.000 1.015 124 V HN 0.756 nan 8.190 nan 0.000 0.477 125 S N 4.723 120.409 115.700 -0.023 0.000 2.577 125 S HA 0.560 5.030 4.470 -0.000 0.000 0.219 125 S C 0.540 175.162 174.600 0.035 0.000 0.962 125 S CA 0.294 58.491 58.200 -0.006 0.000 0.921 125 S CB -0.071 63.108 63.200 -0.034 0.000 0.789 125 S HN 1.707 nan 8.310 nan 0.000 0.497 126 G N -0.122 108.736 108.800 0.095 0.000 2.336 126 G HA2 0.480 4.440 3.960 -0.000 0.000 0.300 126 G HA3 0.480 4.440 3.960 -0.000 0.000 0.300 126 G C -0.547 174.451 174.900 0.163 0.000 1.375 126 G CA -0.429 44.738 45.100 0.111 0.000 0.885 126 G HN 0.709 nan 8.290 nan 0.000 0.599 127 A N 0.000 122.866 122.820 0.076 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 18.936 19.000 -0.107 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486