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 1ogy_1_P DATA FIRST_RESID 2 DATA SEQUENCE DAPRLTGADR PMSEVAAPPL PETITDDRRV GRNYPEQPPV IPHSIEGYQL DATA SEQUENCE SVNANRCLEC HRRQYSGLVA APMISITHFQ DREGQMLADV SPRRYFCTAC DATA SEQUENCE HVPQTNAQPL VTNEFRDMLT LMPASNE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 A N 2.036 124.858 122.820 0.002 0.000 2.548 3 A HA 0.933 5.253 4.320 -0.000 0.000 0.262 3 A C -2.503 175.083 177.584 0.002 0.000 1.271 3 A CA -1.421 50.617 52.037 0.002 0.000 0.839 3 A CB 0.255 19.256 19.000 0.001 0.000 1.381 3 A HN 0.367 nan 8.150 nan 0.000 0.468 4 P HA -0.109 nan 4.420 nan 0.000 0.243 4 P C -0.633 176.669 177.300 0.002 0.000 1.107 4 P CA 0.166 63.267 63.100 0.002 0.000 0.848 4 P CB -0.188 31.513 31.700 0.002 0.000 0.771 5 R N 3.367 123.868 120.500 0.003 0.000 4.509 5 R HA -0.158 4.182 4.340 -0.000 0.000 0.132 5 R C 1.501 177.802 176.300 0.003 0.000 0.287 5 R CA 0.371 56.473 56.100 0.003 0.000 0.855 5 R CB -1.043 29.259 30.300 0.004 0.000 1.022 5 R HN 0.572 nan 8.270 nan 0.000 0.241 6 L N 1.155 122.380 121.223 0.002 0.000 2.651 6 L HA -0.186 4.154 4.340 -0.000 0.000 0.236 6 L C 1.867 178.738 176.870 0.002 0.000 1.173 6 L CA 1.653 56.494 54.840 0.002 0.000 0.843 6 L CB -0.888 41.172 42.059 0.001 0.000 0.964 6 L HN 0.551 nan 8.230 nan 0.000 0.454 7 T N -3.924 110.632 114.554 0.003 0.000 3.010 7 T HA 0.080 4.429 4.350 -0.000 0.000 0.252 7 T C 1.740 176.441 174.700 0.003 0.000 1.047 7 T CA 0.758 62.860 62.100 0.003 0.000 1.140 7 T CB 0.016 68.886 68.868 0.004 0.000 0.885 7 T HN 0.364 nan 8.240 nan 0.000 0.464 8 G N 0.562 109.364 108.800 0.003 0.000 2.833 8 G HA2 0.513 4.473 3.960 -0.000 0.000 0.214 8 G HA3 0.513 4.473 3.960 -0.000 0.000 0.214 8 G C 0.435 175.336 174.900 0.002 0.000 1.075 8 G CA 0.105 45.206 45.100 0.003 0.000 0.799 8 G HN 1.015 nan 8.290 nan 0.000 0.541 9 A N 0.763 123.584 122.820 0.002 0.000 1.442 9 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 9 A C 0.017 177.602 177.584 0.002 0.000 1.100 9 A CA 0.586 52.624 52.037 0.002 0.000 0.549 9 A CB -1.284 17.716 19.000 0.001 0.000 1.361 9 A HN 0.434 nan 8.150 nan 0.000 0.179 10 D N 1.715 122.116 120.400 0.002 0.000 2.472 10 D HA 0.449 5.089 4.640 -0.000 0.000 0.237 10 D C 1.400 177.701 176.300 0.001 0.000 1.141 10 D CA 1.277 55.278 54.000 0.002 0.000 0.875 10 D CB 0.425 41.226 40.800 0.002 0.000 1.192 10 D HN 1.867 nan 8.370 nan 0.000 0.450 11 R N 3.305 123.806 120.500 0.001 0.000 1.545 11 R HA -0.120 4.220 4.340 -0.000 0.000 0.183 11 R C -1.792 174.509 176.300 0.001 0.000 0.533 11 R CA 0.646 56.747 56.100 0.001 0.000 0.364 11 R CB -2.476 27.825 30.300 0.001 0.000 1.620 11 R HN 0.569 nan 8.270 nan 0.000 0.571 12 P HA -0.230 nan 4.420 nan 0.000 0.267 12 P C 0.803 178.103 177.300 0.001 0.000 1.145 12 P CA 1.406 64.506 63.100 0.001 0.000 0.753 12 P CB 0.144 31.845 31.700 0.001 0.000 0.748 13 M N -1.007 118.594 119.600 0.001 0.000 2.871 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.174 13 M C 1.561 177.861 176.300 0.000 0.000 0.655 13 M CA 1.509 56.810 55.300 0.000 0.000 0.654 13 M CB -2.520 30.081 32.600 0.000 0.000 2.369 13 M HN 0.484 nan 8.290 nan 0.000 0.306 14 S N 1.290 116.990 115.700 0.001 0.000 2.359 14 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 14 S C 0.598 175.199 174.600 0.001 0.000 1.039 14 S CA 2.485 60.685 58.200 0.001 0.000 1.042 14 S CB 0.123 63.324 63.200 0.001 0.000 0.915 14 S HN 0.728 nan 8.310 nan 0.000 0.439 15 E N -1.404 118.796 120.200 0.001 0.000 5.459 15 E HA 0.086 4.436 4.350 -0.000 0.000 0.351 15 E C -1.825 174.776 176.600 0.001 0.000 1.059 15 E CA -0.220 56.180 56.400 0.001 0.000 0.905 15 E CB -0.777 28.923 29.700 0.001 0.000 1.024 15 E HN 0.133 nan 8.360 nan 0.000 0.639 16 V N 2.584 122.498 119.914 0.001 0.000 2.680 16 V HA 0.932 5.052 4.120 -0.000 0.000 0.309 16 V C 0.466 176.560 176.094 0.001 0.000 1.052 16 V CA -0.313 61.988 62.300 0.001 0.000 0.908 16 V CB 1.770 33.593 31.823 0.001 0.000 1.001 16 V HN 0.876 nan 8.190 nan 0.000 0.431 17 A N 2.766 125.586 122.820 0.001 0.000 2.331 17 A HA 0.805 5.125 4.320 -0.000 0.000 0.283 17 A C 0.316 177.900 177.584 0.001 0.000 1.142 17 A CA -0.067 51.971 52.037 0.001 0.000 0.812 17 A CB 0.651 19.652 19.000 0.001 0.000 1.074 17 A HN 1.404 nan 8.150 nan 0.000 0.497 18 A N 4.366 127.186 122.820 0.000 0.000 2.252 18 A HA 0.647 4.967 4.320 -0.000 0.000 0.309 18 A C -2.056 175.528 177.584 0.000 0.000 1.285 18 A CA -1.319 50.718 52.037 0.000 0.000 0.900 18 A CB -0.553 18.447 19.000 0.000 0.000 1.157 18 A HN 0.716 nan 8.150 nan 0.000 0.536 19 P HA 0.232 nan 4.420 nan 0.000 0.269 19 P C -2.272 175.028 177.300 -0.000 0.000 1.211 19 P CA -0.479 62.621 63.100 0.000 0.000 0.781 19 P CB -0.045 31.655 31.700 0.001 0.000 0.877 20 P HA 0.144 nan 4.420 nan 0.000 0.278 20 P C -0.374 176.926 177.300 -0.001 0.000 1.238 20 P CA -0.284 62.816 63.100 -0.001 0.000 0.794 20 P CB 0.596 32.296 31.700 -0.001 0.000 0.955 21 L N 3.453 124.675 121.223 -0.001 0.000 2.653 21 L HA -0.030 4.310 4.340 -0.000 0.000 0.288 21 L C -1.607 175.261 176.870 -0.002 0.000 1.243 21 L CA -0.810 54.029 54.840 -0.002 0.000 0.906 21 L CB -0.900 41.157 42.059 -0.003 0.000 1.154 21 L HN 0.342 nan 8.230 nan 0.000 0.498 22 P HA 0.204 nan 4.420 nan 0.000 0.279 22 P C -1.213 176.085 177.300 -0.004 0.000 1.252 22 P CA -0.771 62.327 63.100 -0.003 0.000 0.811 22 P CB 0.697 32.396 31.700 -0.002 0.000 1.035 23 E N -0.156 120.042 120.200 -0.004 0.000 2.216 23 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 23 E C -0.652 175.945 176.600 -0.006 0.000 0.997 23 E CA -0.834 55.562 56.400 -0.006 0.000 0.817 23 E CB 0.343 30.040 29.700 -0.005 0.000 1.096 23 E HN 0.210 nan 8.360 nan 0.000 0.393 24 T N 2.891 117.440 114.554 -0.009 0.000 2.906 24 T HA 0.090 4.440 4.350 -0.000 0.000 0.320 24 T C 0.487 175.182 174.700 -0.008 0.000 1.088 24 T CA 0.015 62.109 62.100 -0.010 0.000 1.120 24 T CB 0.188 69.047 68.868 -0.014 0.000 1.000 24 T HN 0.392 nan 8.240 nan 0.000 0.550 25 I N 2.753 123.318 120.570 -0.008 0.000 2.291 25 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 25 I C 1.048 177.166 176.117 0.001 0.000 1.050 25 I CA -0.282 61.016 61.300 -0.005 0.000 1.245 25 I CB 1.051 39.046 38.000 -0.008 0.000 1.405 25 I HN 0.723 nan 8.210 nan 0.000 0.478 26 T N 2.055 116.615 114.554 0.009 0.000 3.060 26 T HA -0.018 4.332 4.350 -0.000 0.000 0.249 26 T C 0.456 175.176 174.700 0.033 0.000 1.079 26 T CA -0.120 61.995 62.100 0.025 0.000 1.013 26 T CB -0.444 68.433 68.868 0.016 0.000 0.975 26 T HN 0.723 nan 8.240 nan 0.000 0.518 27 D N 2.302 122.714 120.400 0.020 0.000 2.389 27 D HA -0.059 4.581 4.640 -0.000 0.000 0.263 27 D C 0.158 176.475 176.300 0.027 0.000 1.255 27 D CA -0.088 53.924 54.000 0.019 0.000 0.914 27 D CB 0.240 41.046 40.800 0.010 0.000 1.116 27 D HN 0.060 nan 8.370 nan 0.000 0.502 28 D N 3.590 124.014 120.400 0.041 0.000 2.629 28 D HA -0.064 4.576 4.640 -0.000 0.000 0.259 28 D C -0.017 176.305 176.300 0.037 0.000 1.305 28 D CA 0.407 54.442 54.000 0.059 0.000 0.937 28 D CB -0.024 40.818 40.800 0.070 0.000 1.055 28 D HN 0.449 nan 8.370 nan 0.000 0.471 29 R N 0.811 121.322 120.500 0.018 0.000 2.202 29 R HA 0.283 4.623 4.340 -0.000 0.000 0.334 29 R C 0.383 176.682 176.300 -0.003 0.000 1.036 29 R CA -0.569 55.536 56.100 0.008 0.000 0.878 29 R CB 1.264 31.566 30.300 0.004 0.000 1.067 29 R HN -0.041 nan 8.270 nan 0.000 0.457 30 R N 1.206 121.704 120.500 -0.003 0.000 2.756 30 R HA -0.032 4.308 4.340 -0.000 0.000 0.264 30 R C 0.894 177.184 176.300 -0.017 0.000 1.026 30 R CA -0.113 55.978 56.100 -0.015 0.000 1.121 30 R CB 0.503 30.797 30.300 -0.010 0.000 0.999 30 R HN 0.412 nan 8.270 nan 0.000 0.449 31 V N 0.781 120.680 119.914 -0.024 0.000 2.672 31 V HA 0.220 4.340 4.120 -0.000 0.000 0.242 31 V C 0.742 176.827 176.094 -0.014 0.000 1.059 31 V CA 0.950 63.239 62.300 -0.019 0.000 1.081 31 V CB -0.134 31.675 31.823 -0.022 0.000 0.752 31 V HN 1.101 nan 8.190 nan 0.000 0.472 32 G N 1.331 110.119 108.800 -0.019 0.000 3.434 32 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 32 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 32 G C -0.631 174.256 174.900 -0.022 0.000 1.099 32 G CA -0.636 44.455 45.100 -0.015 0.000 0.931 32 G HN 0.477 nan 8.290 nan 0.000 0.520 33 R N 1.770 122.248 120.500 -0.037 0.000 2.810 33 R HA 0.695 5.035 4.340 -0.000 0.000 0.245 33 R C 1.157 177.435 176.300 -0.037 0.000 1.168 33 R CA -0.925 55.130 56.100 -0.076 0.000 1.096 33 R CB 0.781 30.990 30.300 -0.152 0.000 1.259 33 R HN 0.374 nan 8.270 nan 0.000 0.518 34 N N -0.778 117.889 118.700 -0.054 0.000 2.414 34 N HA 0.067 4.807 4.740 -0.000 0.000 0.177 34 N C -0.592 175.042 175.510 0.208 0.000 1.062 34 N CA 0.596 53.718 53.050 0.121 0.000 0.890 34 N CB 0.514 39.216 38.487 0.358 0.000 1.070 34 N HN 0.473 nan 8.380 nan 0.000 0.454 35 Y N -0.470 119.900 120.300 0.116 0.000 2.581 35 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 35 Y C -2.749 173.191 175.900 0.066 0.000 1.036 35 Y CA -2.669 55.487 58.100 0.092 0.000 1.042 35 Y CB 0.052 38.582 38.460 0.115 0.000 1.289 35 Y HN -0.211 nan 8.280 nan 0.000 0.471 36 P HA 0.005 nan 4.420 nan 0.000 0.278 36 P C -0.164 177.224 177.300 0.147 0.000 1.270 36 P CA 0.261 63.431 63.100 0.116 0.000 0.800 36 P CB 0.377 32.144 31.700 0.112 0.000 1.142 37 E N -3.063 117.201 120.200 0.108 0.000 3.049 37 E HA -0.304 4.046 4.350 -0.000 0.000 0.272 37 E C 0.260 176.911 176.600 0.086 0.000 1.051 37 E CA 0.849 57.319 56.400 0.116 0.000 0.813 37 E CB -1.050 28.740 29.700 0.150 0.000 1.409 37 E HN 0.543 nan 8.360 nan 0.000 0.454 38 Q N 1.328 121.060 119.800 -0.113 0.000 2.349 38 Q HA 0.210 4.550 4.340 -0.000 0.000 0.254 38 Q C -2.288 173.635 176.000 -0.129 0.000 0.980 38 Q CA -2.014 53.585 55.803 -0.340 0.000 0.924 38 Q CB 0.883 29.073 28.738 -0.913 0.000 1.209 38 Q HN -0.143 nan 8.270 nan 0.000 0.445 39 P HA 0.035 nan 4.420 nan 0.000 0.260 39 P C -2.469 174.895 177.300 0.107 0.000 1.185 39 P CA -0.699 62.425 63.100 0.042 0.000 0.763 39 P CB 0.102 31.764 31.700 -0.063 0.000 0.776 40 P HA 0.005 nan 4.420 nan 0.000 0.268 40 P C 0.160 177.499 177.300 0.063 0.000 1.208 40 P CA 0.129 63.257 63.100 0.047 0.000 0.777 40 P CB 0.377 32.053 31.700 -0.041 0.000 0.875 41 V N 3.844 123.749 119.914 -0.016 0.000 2.743 41 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 41 V C 0.662 176.690 176.094 -0.110 0.000 1.057 41 V CA -0.507 61.775 62.300 -0.029 0.000 1.006 41 V CB 0.890 32.694 31.823 -0.033 0.000 1.024 41 V HN 0.341 nan 8.190 nan 0.000 0.473 42 I N 7.242 127.730 120.570 -0.137 0.000 2.363 42 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 42 I C -1.156 174.794 176.117 -0.279 0.000 1.075 42 I CA -1.139 59.987 61.300 -0.291 0.000 1.333 42 I CB 1.126 38.964 38.000 -0.271 0.000 1.415 42 I HN 0.551 nan 8.210 nan 0.000 0.502 43 P HA -0.038 nan 4.420 nan 0.000 0.245 43 P C -0.234 177.030 177.300 -0.061 0.000 1.212 43 P CA 0.886 63.902 63.100 -0.141 0.000 0.774 43 P CB -0.012 31.644 31.700 -0.074 0.000 0.999 44 H N -2.478 116.602 119.070 0.017 0.000 2.995 44 H HA 0.650 5.206 4.556 -0.000 0.000 0.305 44 H C -0.166 175.154 175.328 -0.014 0.000 1.510 44 H CA -1.137 54.919 56.048 0.014 0.000 1.376 44 H CB -0.129 29.663 29.762 0.050 0.000 1.918 44 H HN -0.260 nan 8.280 nan 0.000 0.709 45 S N -1.366 114.451 115.700 0.196 0.000 2.632 45 S HA 0.334 4.804 4.470 -0.000 0.000 0.267 45 S C 0.613 175.163 174.600 -0.082 0.000 1.276 45 S CA -0.556 57.649 58.200 0.009 0.000 0.998 45 S CB 0.030 63.170 63.200 -0.101 0.000 0.953 45 S HN 0.590 nan 8.310 nan 0.000 0.547 46 I N 0.763 121.222 120.570 -0.186 0.000 3.366 46 I HA 0.100 4.270 4.170 -0.000 0.000 0.267 46 I C 1.692 177.547 176.117 -0.436 0.000 1.149 46 I CA -0.065 61.083 61.300 -0.254 0.000 1.436 46 I CB -0.491 37.493 38.000 -0.025 0.000 1.379 46 I HN 0.607 nan 8.210 nan 0.000 0.460 47 E N 0.860 120.921 120.200 -0.231 0.000 3.620 47 E HA -0.363 3.987 4.350 -0.000 0.000 0.492 47 E C 1.653 178.188 176.600 -0.109 0.000 1.638 47 E CA 2.244 58.548 56.400 -0.160 0.000 1.200 47 E CB -1.589 28.015 29.700 -0.159 0.000 1.103 47 E HN 0.550 nan 8.360 nan 0.000 0.359 48 G N 0.300 109.028 108.800 -0.120 0.000 2.625 48 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 48 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 48 G C 0.530 175.552 174.900 0.204 0.000 1.132 48 G CA 0.243 45.365 45.100 0.037 0.000 0.782 48 G HN 0.303 nan 8.290 nan 0.000 0.538 49 Y N 0.600 120.910 120.300 0.016 0.000 2.632 49 Y HA 0.111 4.661 4.550 -0.000 0.000 0.329 49 Y C 0.924 176.833 175.900 0.015 0.000 1.174 49 Y CA -0.608 57.499 58.100 0.011 0.000 1.469 49 Y CB 0.471 38.942 38.460 0.018 0.000 1.242 49 Y HN 0.100 nan 8.280 nan 0.000 0.540 50 Q N 4.587 124.479 119.800 0.154 0.000 2.282 50 Q HA 0.539 4.879 4.340 -0.000 0.000 0.260 50 Q C -1.787 174.232 176.000 0.032 0.000 0.964 50 Q CA -0.786 55.072 55.803 0.092 0.000 0.880 50 Q CB 1.192 29.974 28.738 0.073 0.000 1.286 50 Q HN 0.724 nan 8.270 nan 0.000 0.445 51 L N 3.769 125.022 121.223 0.050 0.000 2.377 51 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 51 L C -0.742 176.205 176.870 0.127 0.000 0.991 51 L CA -0.350 54.456 54.840 -0.056 0.000 0.851 51 L CB 1.552 43.572 42.059 -0.065 0.000 1.218 51 L HN 0.845 nan 8.230 nan 0.000 0.420 52 S N 0.781 116.553 115.700 0.121 0.000 2.819 52 S HA 0.446 4.916 4.470 -0.000 0.000 0.299 52 S C 0.798 175.570 174.600 0.287 0.000 1.192 52 S CA -0.555 57.803 58.200 0.265 0.000 0.847 52 S CB 1.392 64.696 63.200 0.173 0.000 1.224 52 S HN 0.116 nan 8.310 nan 0.000 0.537 53 V N 0.957 121.009 119.914 0.229 0.000 2.594 53 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 53 V C 1.586 177.729 176.094 0.082 0.000 1.069 53 V CA 1.763 64.141 62.300 0.129 0.000 1.082 53 V CB -1.259 30.617 31.823 0.089 0.000 0.680 53 V HN 0.795 nan 8.190 nan 0.000 0.469 54 N N 0.316 119.075 118.700 0.099 0.000 2.322 54 N HA 0.413 5.153 4.740 -0.000 0.000 0.181 54 N C 0.464 176.021 175.510 0.079 0.000 1.088 54 N CA 0.988 54.080 53.050 0.069 0.000 0.885 54 N CB 1.214 39.731 38.487 0.051 0.000 1.013 54 N HN 0.590 nan 8.380 nan 0.000 0.472 55 A N 0.323 123.204 122.820 0.102 0.000 2.594 55 A HA 0.510 4.830 4.320 -0.000 0.000 0.295 55 A C -1.501 176.082 177.584 -0.001 0.000 1.071 55 A CA -0.699 51.373 52.037 0.058 0.000 0.685 55 A CB 1.625 20.638 19.000 0.022 0.000 1.285 55 A HN 0.038 nan 8.150 nan 0.000 0.405 56 N N 0.461 119.109 118.700 -0.087 0.000 2.609 56 N HA 0.151 4.891 4.740 -0.000 0.000 0.268 56 N C 0.475 175.871 175.510 -0.189 0.000 1.106 56 N CA -0.430 52.459 53.050 -0.268 0.000 0.823 56 N CB 1.562 39.735 38.487 -0.525 0.000 1.263 56 N HN 0.693 nan 8.380 nan 0.000 0.533 57 R N 2.050 122.445 120.500 -0.174 0.000 2.103 57 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 57 R C 1.611 177.754 176.300 -0.262 0.000 1.142 57 R CA 2.341 58.295 56.100 -0.245 0.000 0.960 57 R CB -0.916 29.178 30.300 -0.344 0.000 0.858 57 R HN 0.718 nan 8.270 nan 0.000 0.439 58 C N -0.256 118.934 119.300 -0.184 0.000 2.413 58 C HA -0.032 4.428 4.460 -0.000 0.000 0.276 58 C C 2.445 177.432 174.990 -0.005 0.000 1.248 58 C CA 0.372 59.356 59.018 -0.057 0.000 1.742 58 C CB -1.299 26.423 27.740 -0.031 0.000 2.017 58 C HN 0.437 nan 8.230 nan 0.000 0.481 59 L N 1.070 122.254 121.223 -0.065 0.000 2.633 59 L HA -0.088 4.252 4.340 -0.000 0.000 0.235 59 L C 2.569 179.423 176.870 -0.026 0.000 1.163 59 L CA 0.978 55.806 54.840 -0.019 0.000 0.859 59 L CB -0.681 41.356 42.059 -0.037 0.000 0.973 59 L HN 0.508 nan 8.230 nan 0.000 0.451 60 E N -1.102 119.055 120.200 -0.071 0.000 2.216 60 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 60 E C 1.933 178.475 176.600 -0.097 0.000 0.988 60 E CA 0.987 57.334 56.400 -0.088 0.000 0.834 60 E CB 0.163 29.785 29.700 -0.130 0.000 0.772 60 E HN 0.551 nan 8.360 nan 0.000 0.479 61 C N -0.552 118.680 119.300 -0.115 0.000 2.800 61 C HA 0.122 4.582 4.460 -0.000 0.000 0.379 61 C C 0.886 175.732 174.990 -0.241 0.000 1.304 61 C CA -0.339 58.559 59.018 -0.200 0.000 1.960 61 C CB -0.127 27.434 27.740 -0.298 0.000 2.599 61 C HN 0.316 nan 8.230 nan 0.000 0.578 62 H N 2.946 121.982 119.070 -0.056 0.000 2.818 62 H HA 0.398 4.954 4.556 -0.000 0.000 0.269 62 H C 0.083 175.409 175.328 -0.004 0.000 1.277 62 H CA 0.418 56.444 56.048 -0.037 0.000 1.290 62 H CB 0.139 29.875 29.762 -0.044 0.000 1.479 62 H HN 0.636 nan 8.280 nan 0.000 0.507 63 R N 1.338 121.887 120.500 0.082 0.000 2.781 63 R HA 0.612 4.952 4.340 -0.000 0.000 0.268 63 R C -1.025 175.325 176.300 0.083 0.000 1.047 63 R CA -1.141 55.028 56.100 0.115 0.000 0.925 63 R CB 2.167 32.509 30.300 0.070 0.000 1.246 63 R HN 0.202 nan 8.270 nan 0.000 0.456 64 R N -0.074 120.506 120.500 0.134 0.000 2.599 64 R HA 0.409 4.749 4.340 -0.000 0.000 0.295 64 R C -0.839 175.352 176.300 -0.182 0.000 0.963 64 R CA -0.631 55.445 56.100 -0.041 0.000 0.883 64 R CB 2.042 32.337 30.300 -0.008 0.000 1.171 64 R HN 0.758 nan 8.270 nan 0.000 0.450 65 Q N 2.087 121.692 119.800 -0.326 0.000 2.241 65 Q HA 0.396 4.736 4.340 -0.000 0.000 0.254 65 Q C -1.006 174.685 176.000 -0.514 0.000 0.917 65 Q CA -0.081 55.562 55.803 -0.267 0.000 0.919 65 Q CB 0.935 29.588 28.738 -0.141 0.000 1.237 65 Q HN 0.746 nan 8.270 nan 0.000 0.434 66 Y N 0.286 120.611 120.300 0.041 0.000 2.560 66 Y HA 0.274 4.824 4.550 -0.000 0.000 0.101 66 Y C 1.912 177.827 175.900 0.024 0.000 0.908 66 Y CA 0.508 58.630 58.100 0.038 0.000 1.810 66 Y CB 0.012 38.505 38.460 0.055 0.000 1.135 66 Y HN 0.996 nan 8.280 nan 0.000 0.244 67 S N 0.769 116.602 115.700 0.222 0.000 3.246 67 S HA -0.208 4.262 4.470 -0.000 0.000 0.397 67 S C 1.181 175.829 174.600 0.079 0.000 0.944 67 S CA 1.279 59.548 58.200 0.115 0.000 1.198 67 S CB -2.012 61.235 63.200 0.079 0.000 0.874 67 S HN 1.860 nan 8.310 nan 0.000 0.459 68 G N -0.833 108.022 108.800 0.092 0.000 2.253 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 68 G C 0.059 174.978 174.900 0.031 0.000 0.998 68 G CA 0.175 45.309 45.100 0.058 0.000 0.621 68 G HN 0.966 nan 8.290 nan 0.000 0.524 69 L N 0.552 121.786 121.223 0.018 0.000 2.456 69 L HA 0.692 5.032 4.340 -0.000 0.000 0.257 69 L C 0.456 177.304 176.870 -0.037 0.000 1.162 69 L CA -1.139 53.696 54.840 -0.009 0.000 0.808 69 L CB 1.482 43.534 42.059 -0.012 0.000 1.136 69 L HN -0.044 nan 8.230 nan 0.000 0.466 70 V N 0.864 120.753 119.914 -0.041 0.000 2.444 70 V HA 0.801 4.921 4.120 -0.000 0.000 0.294 70 V C -0.031 176.025 176.094 -0.063 0.000 1.022 70 V CA -0.369 61.896 62.300 -0.058 0.000 0.850 70 V CB 1.109 32.908 31.823 -0.039 0.000 0.992 70 V HN 0.897 nan 8.190 nan 0.000 0.426 71 A N 3.605 126.373 122.820 -0.086 0.000 2.532 71 A HA 0.986 5.306 4.320 -0.000 0.000 0.290 71 A C -0.148 177.385 177.584 -0.085 0.000 1.143 71 A CA -0.392 51.599 52.037 -0.078 0.000 0.728 71 A CB 1.596 20.547 19.000 -0.081 0.000 1.317 71 A HN 1.376 nan 8.150 nan 0.000 0.414 72 A N 1.952 124.729 122.820 -0.072 0.000 2.450 72 A HA 0.603 4.923 4.320 -0.000 0.000 0.255 72 A C -2.013 175.524 177.584 -0.078 0.000 1.096 72 A CA -1.050 50.946 52.037 -0.068 0.000 0.778 72 A CB -0.681 18.285 19.000 -0.056 0.000 1.031 72 A HN 0.587 nan 8.150 nan 0.000 0.494 73 P HA 0.135 nan 4.420 nan 0.000 0.268 73 P C -0.070 177.201 177.300 -0.048 0.000 1.204 73 P CA 0.029 63.085 63.100 -0.073 0.000 0.768 73 P CB 0.823 32.478 31.700 -0.074 0.000 0.842 74 M N 1.827 121.411 119.600 -0.027 0.000 2.300 74 M HA 0.241 4.721 4.480 -0.000 0.000 0.313 74 M C 0.400 176.770 176.300 0.116 0.000 0.988 74 M CA 0.250 55.562 55.300 0.019 0.000 1.012 74 M CB -0.093 32.465 32.600 -0.070 0.000 1.586 74 M HN 0.330 nan 8.290 nan 0.000 0.562 75 I N -1.618 118.963 120.570 0.018 0.000 2.841 75 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 75 I C -0.016 176.029 176.117 -0.120 0.000 1.304 75 I CA -1.045 60.196 61.300 -0.098 0.000 1.019 75 I CB 1.857 39.810 38.000 -0.077 0.000 1.282 75 I HN -0.047 nan 8.210 nan 0.000 0.432 76 S N 3.100 118.697 115.700 -0.172 0.000 2.565 76 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 76 S C 0.705 175.256 174.600 -0.083 0.000 1.326 76 S CA -0.634 57.524 58.200 -0.069 0.000 1.045 76 S CB 1.449 64.675 63.200 0.044 0.000 0.918 76 S HN 0.719 nan 8.310 nan 0.000 0.505 77 I N 1.944 122.385 120.570 -0.215 0.000 3.241 77 I HA -0.148 4.022 4.170 -0.000 0.000 0.280 77 I C 2.256 178.310 176.117 -0.104 0.000 1.320 77 I CA 0.964 61.987 61.300 -0.462 0.000 1.413 77 I CB -0.450 37.289 38.000 -0.435 0.000 1.060 77 I HN 0.966 nan 8.210 nan 0.000 0.500 78 T N -3.798 110.805 114.554 0.082 0.000 3.072 78 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 78 T C 1.443 176.262 174.700 0.199 0.000 1.127 78 T CA 0.924 63.104 62.100 0.133 0.000 1.107 78 T CB -0.449 68.492 68.868 0.122 0.000 0.910 78 T HN 0.345 nan 8.240 nan 0.000 0.513 79 H N -0.572 118.601 119.070 0.172 0.000 2.547 79 H HA 0.380 4.936 4.556 -0.000 0.000 0.266 79 H C 0.953 176.549 175.328 0.448 0.000 0.988 79 H CA -0.160 56.050 56.048 0.270 0.000 1.147 79 H CB -0.383 29.546 29.762 0.278 0.000 1.365 79 H HN 0.520 nan 8.280 nan 0.000 0.589 80 F N 0.271 120.312 119.950 0.153 0.000 2.746 80 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 80 F C 0.645 176.481 175.800 0.059 0.000 1.113 80 F CA -0.434 57.626 58.000 0.100 0.000 1.367 80 F CB 0.482 39.536 39.000 0.090 0.000 1.111 80 F HN 0.090 nan 8.300 nan 0.000 0.590 81 Q N 1.912 121.850 119.800 0.231 0.000 2.293 81 Q HA 0.152 4.492 4.340 -0.000 0.000 0.251 81 Q C -0.771 175.278 176.000 0.082 0.000 0.930 81 Q CA -0.690 55.189 55.803 0.127 0.000 0.893 81 Q CB 0.878 29.669 28.738 0.088 0.000 1.215 81 Q HN 0.129 nan 8.270 nan 0.000 0.425 82 D N 0.994 121.428 120.400 0.058 0.000 2.387 82 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 82 D C -0.262 176.055 176.300 0.028 0.000 1.081 82 D CA -0.890 53.132 54.000 0.037 0.000 0.994 82 D CB 0.736 41.551 40.800 0.025 0.000 1.127 82 D HN 0.364 nan 8.370 nan 0.000 0.513 83 R N -0.276 120.235 120.500 0.020 0.000 2.566 83 R HA -0.060 4.280 4.340 -0.000 0.000 0.273 83 R C -0.168 176.140 176.300 0.015 0.000 0.981 83 R CA 0.890 56.999 56.100 0.015 0.000 1.091 83 R CB -0.003 30.304 30.300 0.011 0.000 0.924 83 R HN 0.648 nan 8.270 nan 0.000 0.411 84 E N 0.913 121.121 120.200 0.014 0.000 4.289 84 E HA -0.172 4.178 4.350 -0.000 0.000 0.375 84 E C 0.661 177.272 176.600 0.018 0.000 0.624 84 E CA 0.843 57.251 56.400 0.014 0.000 1.443 84 E CB -1.428 28.279 29.700 0.012 0.000 1.807 84 E HN 1.057 nan 8.360 nan 0.000 0.378 85 G N -0.278 108.536 108.800 0.023 0.000 2.196 85 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.268 85 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.268 85 G C 0.238 175.159 174.900 0.036 0.000 0.975 85 G CA 0.843 45.960 45.100 0.029 0.000 0.648 85 G HN 0.223 nan 8.290 nan 0.000 0.538 86 Q N -0.401 119.419 119.800 0.033 0.000 2.395 86 Q HA 0.323 4.663 4.340 -0.000 0.000 0.271 86 Q C 0.598 176.632 176.000 0.058 0.000 1.026 86 Q CA 0.318 56.143 55.803 0.037 0.000 0.900 86 Q CB 0.732 29.486 28.738 0.027 0.000 1.266 86 Q HN 0.563 nan 8.270 nan 0.000 0.430 87 M N 3.647 123.285 119.600 0.064 0.000 2.055 87 M HA 0.240 4.720 4.480 -0.000 0.000 0.347 87 M C -0.852 175.511 176.300 0.105 0.000 1.123 87 M CA -0.403 54.962 55.300 0.108 0.000 1.035 87 M CB 0.371 33.035 32.600 0.106 0.000 1.484 87 M HN 0.509 nan 8.290 nan 0.000 0.428 88 L N 3.130 124.419 121.223 0.109 0.000 2.474 88 L HA 0.241 4.581 4.340 -0.000 0.000 0.259 88 L C 1.162 178.063 176.870 0.052 0.000 1.232 88 L CA -0.024 54.842 54.840 0.044 0.000 0.821 88 L CB 0.609 42.663 42.059 -0.008 0.000 1.108 88 L HN 0.816 nan 8.230 nan 0.000 0.495 89 A N 0.526 123.326 122.820 -0.033 0.000 2.346 89 A HA 0.211 4.531 4.320 -0.000 0.000 0.242 89 A C -0.157 177.315 177.584 -0.187 0.000 1.323 89 A CA 0.450 52.452 52.037 -0.058 0.000 0.940 89 A CB -0.756 18.201 19.000 -0.072 0.000 0.943 89 A HN 0.741 nan 8.150 nan 0.000 0.501 90 D N -2.662 117.426 120.400 -0.520 0.000 2.997 90 D HA 0.018 4.658 4.640 -0.000 0.000 0.276 90 D C -0.866 174.732 176.300 -1.171 0.000 1.141 90 D CA -0.436 52.967 54.000 -0.996 0.000 0.727 90 D CB 0.538 41.110 40.800 -0.381 0.000 1.306 90 D HN -0.049 nan 8.370 nan 0.000 0.439 91 V N 1.831 121.100 119.914 -1.075 0.000 2.678 91 V HA 0.167 4.287 4.120 -0.000 0.000 0.304 91 V C 1.017 177.028 176.094 -0.138 0.000 1.086 91 V CA 1.019 63.106 62.300 -0.354 0.000 1.246 91 V CB 0.087 31.892 31.823 -0.029 0.000 0.861 91 V HN 0.563 nan 8.190 nan 0.000 0.491 92 S N 5.771 121.469 115.700 -0.003 0.000 2.601 92 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 92 S C -1.595 173.038 174.600 0.055 0.000 1.305 92 S CA -1.234 56.973 58.200 0.012 0.000 1.022 92 S CB 1.427 64.649 63.200 0.037 0.000 0.940 92 S HN 0.527 nan 8.310 nan 0.000 0.525 93 P HA -0.104 nan 4.420 nan 0.000 0.218 93 P C 0.314 177.673 177.300 0.098 0.000 1.148 93 P CA 1.044 64.158 63.100 0.023 0.000 0.822 93 P CB -0.026 31.642 31.700 -0.053 0.000 0.784 94 R N -0.165 120.382 120.500 0.078 0.000 2.490 94 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 94 R C 0.270 176.634 176.300 0.107 0.000 1.077 94 R CA -0.159 55.996 56.100 0.091 0.000 1.065 94 R CB 0.431 30.762 30.300 0.051 0.000 1.003 94 R HN -0.041 nan 8.270 nan 0.000 0.470 95 R N 0.454 121.029 120.500 0.126 0.000 2.977 95 R HA -0.231 4.109 4.340 -0.000 0.000 0.441 95 R C 1.030 177.429 176.300 0.166 0.000 0.457 95 R CA 1.432 57.599 56.100 0.112 0.000 1.432 95 R CB -2.261 28.092 30.300 0.088 0.000 2.015 95 R HN 0.869 nan 8.270 nan 0.000 0.316 96 Y N 1.193 121.510 120.300 0.027 0.000 2.097 96 Y HA -0.044 4.506 4.550 -0.000 0.000 0.282 96 Y C 0.967 176.752 175.900 -0.192 0.000 1.152 96 Y CA 1.908 59.947 58.100 -0.100 0.000 1.136 96 Y CB -0.128 38.228 38.460 -0.174 0.000 0.975 96 Y HN 0.032 nan 8.280 nan 0.000 0.498 97 F N 0.600 120.639 119.950 0.148 0.000 2.464 97 F HA 0.116 4.643 4.527 -0.000 0.000 0.353 97 F C 1.262 177.075 175.800 0.022 0.000 1.191 97 F CA -0.599 57.424 58.000 0.038 0.000 1.147 97 F CB -0.025 39.030 39.000 0.092 0.000 1.294 97 F HN 0.167 nan 8.300 nan 0.000 0.583 98 C N -0.852 118.489 119.300 0.069 0.000 2.453 98 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 98 C C 2.779 177.842 174.990 0.123 0.000 1.262 98 C CA 1.145 60.230 59.018 0.112 0.000 1.718 98 C CB -1.545 26.265 27.740 0.117 0.000 2.031 98 C HN 0.849 nan 8.230 nan 0.000 0.480 99 T N 0.851 115.485 114.554 0.134 0.000 2.946 99 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 99 T C 1.639 176.391 174.700 0.086 0.000 1.129 99 T CA 1.614 63.786 62.100 0.119 0.000 1.103 99 T CB -0.483 68.461 68.868 0.126 0.000 0.839 99 T HN 0.665 nan 8.240 nan 0.000 0.544 100 A N -0.128 122.743 122.820 0.085 0.000 1.970 100 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 100 A C 2.519 180.095 177.584 -0.013 0.000 1.170 100 A CA 1.063 53.125 52.037 0.041 0.000 0.645 100 A CB -0.698 18.338 19.000 0.060 0.000 0.816 100 A HN 0.714 nan 8.150 nan 0.000 0.447 101 C N -1.920 117.340 119.300 -0.066 0.000 2.628 101 C HA 0.299 4.759 4.460 -0.000 0.000 0.393 101 C C 0.534 175.402 174.990 -0.203 0.000 1.328 101 C CA -0.649 58.263 59.018 -0.177 0.000 2.079 101 C CB -0.657 26.900 27.740 -0.306 0.000 2.663 101 C HN 0.523 nan 8.230 nan 0.000 0.557 102 H N 0.981 120.059 119.070 0.013 0.000 2.604 102 H HA 0.547 5.103 4.556 -0.000 0.000 0.306 102 H C -0.542 174.777 175.328 -0.014 0.000 1.075 102 H CA 0.398 56.440 56.048 -0.011 0.000 1.357 102 H CB 1.048 30.794 29.762 -0.026 0.000 1.426 102 H HN 0.037 nan 8.280 nan 0.000 0.470 103 V N 6.875 126.851 119.914 0.104 0.000 2.680 103 V HA 0.290 4.410 4.120 -0.000 0.000 0.309 103 V C -1.895 174.205 176.094 0.009 0.000 1.052 103 V CA -1.668 60.658 62.300 0.044 0.000 0.908 103 V CB 2.748 34.585 31.823 0.022 0.000 1.001 103 V HN 0.674 nan 8.190 nan 0.000 0.431 104 P HA 0.409 nan 4.420 nan 0.000 0.282 104 P C -1.446 175.840 177.300 -0.023 0.000 1.287 104 P CA -0.560 62.520 63.100 -0.034 0.000 0.792 104 P CB 1.397 33.081 31.700 -0.026 0.000 1.163 105 Q N -1.158 118.626 119.800 -0.026 0.000 2.456 105 Q HA 0.490 4.830 4.340 -0.000 0.000 0.284 105 Q C -0.356 175.635 176.000 -0.014 0.000 1.061 105 Q CA -0.671 55.122 55.803 -0.017 0.000 0.799 105 Q CB 2.348 31.076 28.738 -0.018 0.000 1.445 105 Q HN 0.541 nan 8.270 nan 0.000 0.411 106 T N -1.903 112.646 114.554 -0.009 0.000 2.927 106 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 106 T C -0.218 174.480 174.700 -0.004 0.000 1.040 106 T CA -0.875 61.221 62.100 -0.007 0.000 1.010 106 T CB 1.070 69.935 68.868 -0.005 0.000 1.177 106 T HN 0.583 nan 8.240 nan 0.000 0.546 107 N N 0.571 119.269 118.700 -0.003 0.000 2.482 107 N HA 0.483 5.223 4.740 -0.000 0.000 0.242 107 N C -0.878 174.632 175.510 -0.000 0.000 1.100 107 N CA -0.427 52.622 53.050 -0.001 0.000 0.946 107 N CB -0.119 38.368 38.487 -0.001 0.000 1.227 107 N HN 0.970 nan 8.380 nan 0.000 0.508 108 A N 2.951 125.771 122.820 0.001 0.000 2.427 108 A HA 0.374 4.694 4.320 -0.000 0.000 0.298 108 A C -0.723 176.863 177.584 0.003 0.000 1.036 108 A CA -0.764 51.274 52.037 0.001 0.000 0.701 108 A CB 1.216 20.216 19.000 0.001 0.000 1.250 108 A HN 0.647 nan 8.150 nan 0.000 0.412 109 Q N 2.116 121.918 119.800 0.004 0.000 2.294 109 Q HA 0.321 4.661 4.340 -0.000 0.000 0.257 109 Q C -2.226 173.778 176.000 0.007 0.000 0.955 109 Q CA -1.642 54.165 55.803 0.006 0.000 0.936 109 Q CB 0.677 29.419 28.738 0.006 0.000 1.188 109 Q HN 0.455 nan 8.270 nan 0.000 0.420 110 P HA -0.078 nan 4.420 nan 0.000 0.262 110 P C 0.005 177.311 177.300 0.011 0.000 1.182 110 P CA 0.397 63.504 63.100 0.011 0.000 0.761 110 P CB 0.515 32.224 31.700 0.016 0.000 0.795 111 L N 1.882 123.111 121.223 0.009 0.000 2.465 111 L HA 0.061 4.401 4.340 -0.000 0.000 0.224 111 L C 0.738 177.614 176.870 0.010 0.000 1.145 111 L CA 0.597 55.442 54.840 0.008 0.000 0.834 111 L CB -0.189 41.874 42.059 0.007 0.000 0.944 111 L HN 0.169 nan 8.230 nan 0.000 0.451 112 V N -1.109 118.813 119.914 0.013 0.000 2.950 112 V HA 0.158 4.278 4.120 -0.000 0.000 0.295 112 V C -0.188 175.919 176.094 0.022 0.000 1.297 112 V CA -0.874 61.435 62.300 0.016 0.000 0.962 112 V CB 2.503 34.336 31.823 0.015 0.000 1.081 112 V HN 0.239 nan 8.190 nan 0.000 0.432 113 T N 1.202 115.770 114.554 0.024 0.000 2.918 113 T HA 0.282 4.632 4.350 -0.000 0.000 0.302 113 T C -0.102 174.623 174.700 0.042 0.000 1.045 113 T CA -0.318 61.801 62.100 0.032 0.000 1.114 113 T CB 0.750 69.636 68.868 0.030 0.000 0.965 113 T HN 0.605 nan 8.240 nan 0.000 0.540 114 N N 1.615 120.351 118.700 0.059 0.000 2.444 114 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 114 N C -0.247 175.329 175.510 0.110 0.000 0.974 114 N CA -0.442 52.658 53.050 0.083 0.000 0.933 114 N CB 1.416 39.958 38.487 0.091 0.000 1.137 114 N HN 0.714 nan 8.380 nan 0.000 0.498 115 E N 2.836 123.094 120.200 0.097 0.000 2.330 115 E HA 0.015 4.365 4.350 -0.000 0.000 0.210 115 E C -0.320 176.345 176.600 0.109 0.000 1.256 115 E CA -0.290 56.157 56.400 0.080 0.000 1.346 115 E CB -0.247 29.480 29.700 0.045 0.000 1.308 115 E HN 0.399 nan 8.360 nan 0.000 0.441 116 F N 2.380 122.345 119.950 0.024 0.000 2.529 116 F HA 0.098 4.625 4.527 -0.000 0.000 0.365 116 F C 0.273 176.093 175.800 0.034 0.000 1.102 116 F CA -0.628 57.390 58.000 0.031 0.000 1.271 116 F CB 0.494 39.524 39.000 0.050 0.000 1.120 116 F HN -0.130 nan 8.300 nan 0.000 0.579 117 R N 4.097 124.128 120.500 -0.782 0.000 2.668 117 R HA 0.237 4.577 4.340 -0.000 0.000 0.279 117 R C -1.120 174.650 176.300 -0.884 0.000 0.976 117 R CA -0.989 54.727 56.100 -0.639 0.000 0.978 117 R CB 1.104 31.219 30.300 -0.309 0.000 1.133 117 R HN 0.706 nan 8.270 nan 0.000 0.484 118 D N 1.146 121.275 120.400 -0.453 0.000 2.341 118 D HA 0.056 4.696 4.640 -0.000 0.000 0.245 118 D C 1.525 177.737 176.300 -0.147 0.000 1.106 118 D CA -0.232 53.617 54.000 -0.251 0.000 0.905 118 D CB 0.928 41.666 40.800 -0.103 0.000 1.202 118 D HN 0.421 nan 8.370 nan 0.000 0.426 119 M N 1.580 121.153 119.600 -0.044 0.000 2.080 119 M HA -0.086 4.394 4.480 -0.000 0.000 0.260 119 M C 0.261 176.549 176.300 -0.020 0.000 1.068 119 M CA 1.193 56.483 55.300 -0.016 0.000 1.109 119 M CB -0.644 31.980 32.600 0.039 0.000 1.342 119 M HN 0.214 nan 8.290 nan 0.000 0.405 120 L N 1.487 122.705 121.223 -0.009 0.000 2.312 120 L HA 0.293 4.633 4.340 -0.000 0.000 0.281 120 L C 0.550 177.406 176.870 -0.024 0.000 1.070 120 L CA -0.193 54.641 54.840 -0.010 0.000 0.805 120 L CB 0.991 43.051 42.059 0.002 0.000 1.174 120 L HN 0.509 nan 8.230 nan 0.000 0.434 121 T N 0.443 114.982 114.554 -0.025 0.000 3.574 121 T HA -0.199 4.151 4.350 -0.000 0.000 0.406 121 T C 0.051 174.721 174.700 -0.051 0.000 0.765 121 T CA -0.057 62.024 62.100 -0.031 0.000 2.116 121 T CB -2.116 66.737 68.868 -0.024 0.000 1.724 121 T HN 0.484 nan 8.240 nan 0.000 0.738 122 L N 1.375 122.563 121.223 -0.058 0.000 5.960 122 L HA 0.082 4.422 4.340 -0.000 0.000 0.254 122 L C 1.563 178.381 176.870 -0.085 0.000 1.635 122 L CA 0.711 55.499 54.840 -0.086 0.000 0.818 122 L CB -0.556 41.460 42.059 -0.072 0.000 1.434 122 L HN 0.701 nan 8.230 nan 0.000 0.375 123 M N 1.297 120.848 119.600 -0.081 0.000 2.318 123 M HA 0.422 4.902 4.480 -0.000 0.000 0.347 123 M C -2.375 173.873 176.300 -0.088 0.000 1.175 123 M CA -1.726 53.536 55.300 -0.064 0.000 1.075 123 M CB 1.671 34.246 32.600 -0.041 0.000 1.614 123 M HN -0.145 nan 8.290 nan 0.000 0.456 124 P HA 0.011 nan 4.420 nan 0.000 0.261 124 P C -0.984 176.295 177.300 -0.036 0.000 1.183 124 P CA 0.236 63.302 63.100 -0.056 0.000 0.761 124 P CB 0.196 31.890 31.700 -0.012 0.000 0.785 125 A N 3.755 126.551 122.820 -0.040 0.000 2.561 125 A HA 0.363 4.683 4.320 -0.000 0.000 0.234 125 A C 0.560 178.183 177.584 0.066 0.000 1.055 125 A CA 0.682 52.741 52.037 0.036 0.000 0.756 125 A CB -0.363 18.745 19.000 0.180 0.000 0.986 125 A HN 0.541 nan 8.150 nan 0.000 0.505 126 S N 1.951 117.682 115.700 0.051 0.000 2.668 126 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 126 S C -0.012 174.610 174.600 0.037 0.000 1.170 126 S CA -0.814 57.411 58.200 0.043 0.000 0.994 126 S CB 1.181 64.396 63.200 0.025 0.000 1.051 126 S HN 0.685 nan 8.310 nan 0.000 0.484 127 N N 2.649 121.371 118.700 0.036 0.000 2.511 127 N HA 0.395 5.135 4.740 -0.000 0.000 0.190 127 N C 0.765 176.283 175.510 0.013 0.000 1.037 127 N CA 1.164 54.228 53.050 0.023 0.000 0.895 127 N CB -0.076 38.423 38.487 0.021 0.000 1.149 127 N HN 1.048 nan 8.380 nan 0.000 0.437 128 E N 0.000 120.208 120.200 0.013 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 nan 56.400 nan 0.000 0.976 128 E CB 0.000 nan 29.700 nan 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440