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 3bbn_1_L DATA FIRST_RESID 1 DATA SEQUENCE MPTIKQLIRN TRQPIRNVTK SPALRGCPQR RGTCTRVYTI TPKKPNSALR DATA SEQUENCE KVARVRLTSG FEITAYIPGI GHNLQEHSVV LVRGGRVKDL PGVRYHIVRG DATA SEQUENCE TLDAVGVKDR QQGRSKYGVK KPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.270 nan 4.420 nan 0.000 0.271 2 P C -0.334 176.966 177.300 -0.001 0.000 1.233 2 P CA 0.188 63.287 63.100 -0.001 0.000 0.764 2 P CB 1.031 32.731 31.700 -0.001 0.000 0.825 3 T N 3.088 117.641 114.554 -0.001 0.000 2.903 3 T HA -0.060 4.289 4.350 -0.000 0.000 0.299 3 T C 1.789 176.488 174.700 -0.001 0.000 1.041 3 T CA -0.362 61.737 62.100 -0.001 0.000 1.138 3 T CB 0.049 68.917 68.868 -0.001 0.000 1.040 3 T HN 0.354 nan 8.240 nan 0.000 0.524 4 I N 3.960 124.530 120.570 -0.001 0.000 2.381 4 I HA -0.181 3.989 4.170 -0.000 0.000 0.255 4 I C 1.804 177.921 176.117 -0.000 0.000 1.140 4 I CA 1.682 62.982 61.300 -0.001 0.000 1.404 4 I CB -1.191 36.809 38.000 -0.001 0.000 1.075 4 I HN 0.693 nan 8.210 nan 0.000 0.433 5 K N 1.183 121.582 120.400 -0.000 0.000 2.361 5 K HA -0.059 4.261 4.320 -0.000 0.000 0.196 5 K C 1.831 178.431 176.600 -0.000 0.000 1.039 5 K CA 0.544 56.831 56.287 -0.000 0.000 1.001 5 K CB -0.214 32.286 32.500 -0.000 0.000 0.795 5 K HN 0.482 nan 8.250 nan 0.000 0.495 6 Q N 0.510 120.310 119.800 -0.000 0.000 2.402 6 Q HA 0.124 4.464 4.340 -0.000 0.000 0.206 6 Q C 1.524 177.524 176.000 -0.000 0.000 0.919 6 Q CA -0.060 55.742 55.803 -0.000 0.000 0.923 6 Q CB 0.409 29.147 28.738 -0.000 0.000 1.048 6 Q HN 0.143 nan 8.270 nan 0.000 0.515 7 L N 0.766 121.989 121.223 -0.000 0.000 2.554 7 L HA 0.055 4.395 4.340 -0.000 0.000 0.226 7 L C 1.482 178.352 176.870 -0.000 0.000 1.137 7 L CA 1.024 55.864 54.840 -0.001 0.000 0.863 7 L CB -0.124 41.934 42.059 -0.001 0.000 0.985 7 L HN 0.343 nan 8.230 nan 0.000 0.451 8 I N -1.694 118.876 120.570 -0.000 0.000 3.339 8 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 8 I C 2.360 178.477 176.117 -0.000 0.000 1.201 8 I CA 0.128 61.428 61.300 -0.000 0.000 1.434 8 I CB 0.067 38.067 38.000 -0.000 0.000 1.152 8 I HN 0.105 nan 8.210 nan 0.000 0.443 9 R N 0.625 121.125 120.500 -0.000 0.000 2.055 9 R HA -0.042 4.297 4.340 -0.000 0.000 0.226 9 R C 2.140 178.440 176.300 0.000 0.000 1.135 9 R CA 1.274 57.374 56.100 0.000 0.000 0.959 9 R CB -0.230 30.070 30.300 0.000 0.000 0.854 9 R HN 0.330 nan 8.270 nan 0.000 0.431 10 N N -0.066 118.634 118.700 -0.000 0.000 2.333 10 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 10 N C -0.644 174.866 175.510 -0.000 0.000 1.030 10 N CA 1.082 54.132 53.050 -0.000 0.000 0.867 10 N CB 0.629 39.116 38.487 -0.000 0.000 1.027 10 N HN -0.030 nan 8.380 nan 0.000 0.435 11 T N 2.391 116.945 114.554 -0.000 0.000 0.915 11 T HA -0.119 4.231 4.350 -0.000 0.000 0.734 11 T C -0.670 174.029 174.700 -0.001 0.000 0.985 11 T CA 0.040 62.140 62.100 -0.000 0.000 3.878 11 T CB -0.614 68.254 68.868 -0.000 0.000 2.195 11 T HN 0.286 nan 8.240 nan 0.000 0.387 12 R N 2.243 122.742 120.500 -0.001 0.000 2.421 12 R HA 0.447 4.787 4.340 -0.000 0.000 0.305 12 R C 0.339 176.639 176.300 -0.001 0.000 1.039 12 R CA -0.082 56.017 56.100 -0.001 0.000 1.003 12 R CB 0.507 30.806 30.300 -0.001 0.000 0.959 12 R HN 0.737 nan 8.270 nan 0.000 0.427 13 Q N 2.525 122.324 119.800 -0.001 0.000 2.315 13 Q HA 0.463 4.803 4.340 -0.000 0.000 0.273 13 Q C -2.338 173.661 176.000 -0.002 0.000 1.053 13 Q CA -1.507 54.295 55.803 -0.001 0.000 0.817 13 Q CB 1.736 30.474 28.738 -0.001 0.000 1.326 13 Q HN 0.356 nan 8.270 nan 0.000 0.423 14 P HA 0.274 nan 4.420 nan 0.000 0.285 14 P C -0.407 176.892 177.300 -0.002 0.000 1.282 14 P CA -0.385 62.713 63.100 -0.003 0.000 0.778 14 P CB 0.280 31.978 31.700 -0.003 0.000 1.222 15 I N -2.612 117.956 120.570 -0.003 0.000 3.640 15 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 15 I C 1.424 177.540 176.117 -0.002 0.000 1.248 15 I CA -0.862 60.437 61.300 -0.002 0.000 0.911 15 I CB 0.576 38.575 38.000 -0.003 0.000 1.533 15 I HN 0.048 nan 8.210 nan 0.000 0.686 16 R N 0.520 121.019 120.500 -0.002 0.000 2.276 16 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 16 R C -0.505 175.793 176.300 -0.004 0.000 1.017 16 R CA 0.310 56.409 56.100 -0.001 0.000 1.010 16 R CB -0.313 29.987 30.300 0.000 0.000 0.900 16 R HN 0.821 nan 8.270 nan 0.000 0.469 17 N N -0.616 118.081 118.700 -0.005 0.000 4.119 17 N HA -0.198 4.542 4.740 -0.000 0.000 0.319 17 N C -1.385 174.119 175.510 -0.011 0.000 2.191 17 N CA 0.858 53.903 53.050 -0.008 0.000 2.993 17 N CB -0.357 38.124 38.487 -0.009 0.000 0.292 17 N HN 0.051 nan 8.380 nan 0.000 0.761 18 V N 2.169 122.075 119.914 -0.013 0.000 2.472 18 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 18 V C 0.729 176.809 176.094 -0.024 0.000 1.037 18 V CA -0.105 62.185 62.300 -0.017 0.000 0.908 18 V CB 1.814 33.628 31.823 -0.015 0.000 0.985 18 V HN 0.744 nan 8.190 nan 0.000 0.454 19 T N 4.461 118.998 114.554 -0.029 0.000 2.909 19 T HA 0.245 4.595 4.350 -0.000 0.000 0.289 19 T C 0.909 175.579 174.700 -0.050 0.000 1.005 19 T CA 0.006 62.083 62.100 -0.039 0.000 1.084 19 T CB 1.166 70.010 68.868 -0.040 0.000 0.975 19 T HN 0.901 nan 8.240 nan 0.000 0.509 20 K N 1.589 121.952 120.400 -0.063 0.000 2.116 20 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 20 K C 0.178 176.702 176.600 -0.128 0.000 1.052 20 K CA 0.683 56.921 56.287 -0.083 0.000 0.952 20 K CB 0.121 32.572 32.500 -0.082 0.000 0.729 20 K HN 0.676 nan 8.250 nan 0.000 0.446 21 S N 1.472 117.085 115.700 -0.145 0.000 2.721 21 S HA 0.310 4.780 4.470 -0.000 0.000 0.264 21 S C -2.711 171.841 174.600 -0.079 0.000 1.161 21 S CA -1.376 56.687 58.200 -0.229 0.000 1.113 21 S CB 1.586 64.511 63.200 -0.459 0.000 1.079 21 S HN 0.026 nan 8.310 nan 0.000 0.479 22 P HA 0.243 nan 4.420 nan 0.000 0.259 22 P C 0.054 177.385 177.300 0.051 0.000 1.635 22 P CA -0.062 63.029 63.100 -0.016 0.000 1.199 22 P CB -0.109 31.525 31.700 -0.111 0.000 1.850 23 A N 4.263 127.130 122.820 0.079 0.000 3.163 23 A HA 0.367 4.686 4.320 -0.000 0.000 0.283 23 A C 0.797 178.400 177.584 0.032 0.000 1.412 23 A CA -0.414 51.684 52.037 0.102 0.000 1.053 23 A CB -0.844 18.248 19.000 0.154 0.000 1.082 23 A HN 0.488 nan 8.150 nan 0.000 0.639 24 L N -1.808 119.410 121.223 -0.009 0.000 7.357 24 L HA -0.298 4.042 4.340 -0.000 0.000 0.053 24 L C 1.272 178.142 176.870 0.001 0.000 1.534 24 L CA 1.293 56.128 54.840 -0.008 0.000 1.544 24 L CB -0.406 41.660 42.059 0.013 0.000 2.835 24 L HN 0.762 nan 8.230 nan 0.000 1.139 25 R N 2.041 122.547 120.500 0.010 0.000 4.886 25 R HA 0.270 4.610 4.340 -0.000 0.000 0.181 25 R C 0.831 177.136 176.300 0.009 0.000 1.989 25 R CA 0.686 56.792 56.100 0.010 0.000 1.623 25 R CB -0.879 29.430 30.300 0.014 0.000 1.383 25 R HN 0.974 nan 8.270 nan 0.000 0.847 26 G N 0.371 109.175 108.800 0.007 0.000 2.160 26 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 26 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 26 G C 0.086 174.993 174.900 0.011 0.000 1.008 26 G CA -0.024 45.080 45.100 0.007 0.000 0.724 26 G HN 0.590 nan 8.290 nan 0.000 0.514 27 C N 0.321 119.631 119.300 0.017 0.000 2.499 27 C HA 0.409 4.868 4.460 -0.000 0.000 0.386 27 C C 0.404 175.411 174.990 0.029 0.000 1.293 27 C CA -0.531 58.500 59.018 0.022 0.000 1.884 27 C CB 0.803 28.558 27.740 0.025 0.000 2.509 27 C HN 0.423 nan 8.230 nan 0.000 0.566 28 P HA -0.087 nan 4.420 nan 0.000 0.215 28 P C 0.032 177.359 177.300 0.044 0.000 1.157 28 P CA 1.326 64.442 63.100 0.028 0.000 0.863 28 P CB 0.243 31.953 31.700 0.018 0.000 0.787 29 Q N -1.497 118.328 119.800 0.042 0.000 2.413 29 Q HA 0.630 4.969 4.340 -0.000 0.000 0.276 29 Q C -0.666 175.359 176.000 0.041 0.000 1.099 29 Q CA -0.840 54.992 55.803 0.049 0.000 0.814 29 Q CB 2.765 31.525 28.738 0.036 0.000 1.379 29 Q HN -0.224 nan 8.270 nan 0.000 0.436 30 R N 0.449 120.971 120.500 0.037 0.000 2.673 30 R HA 0.428 4.768 4.340 -0.000 0.000 0.281 30 R C -1.570 174.731 176.300 0.001 0.000 0.991 30 R CA -0.561 55.548 56.100 0.015 0.000 0.896 30 R CB 1.746 32.048 30.300 0.002 0.000 1.201 30 R HN 0.563 nan 8.270 nan 0.000 0.457 31 R N 1.273 121.774 120.500 0.003 0.000 2.573 31 R HA 0.788 5.128 4.340 -0.000 0.000 0.272 31 R C -0.831 175.466 176.300 -0.005 0.000 1.009 31 R CA -0.235 55.866 56.100 0.002 0.000 1.059 31 R CB 1.479 31.784 30.300 0.009 0.000 1.112 31 R HN 0.822 nan 8.270 nan 0.000 0.517 32 G N 0.382 109.180 108.800 -0.003 0.000 2.489 32 G HA2 0.208 4.168 3.960 -0.000 0.000 0.291 32 G HA3 0.208 4.168 3.960 -0.000 0.000 0.291 32 G C -1.586 173.316 174.900 0.005 0.000 1.487 32 G CA -0.657 44.441 45.100 -0.003 0.000 0.795 32 G HN 0.476 nan 8.290 nan 0.000 0.513 33 T N 0.118 114.679 114.554 0.011 0.000 2.795 33 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 33 T C 0.053 174.760 174.700 0.011 0.000 0.980 33 T CA -0.223 61.889 62.100 0.020 0.000 1.012 33 T CB 1.289 70.179 68.868 0.037 0.000 0.936 33 T HN 0.654 nan 8.240 nan 0.000 0.457 34 C N 3.718 123.024 119.300 0.009 0.000 2.576 34 C HA 0.261 4.721 4.460 -0.000 0.000 0.401 34 C C 2.337 177.315 174.990 -0.019 0.000 1.314 34 C CA -0.211 58.809 59.018 0.004 0.000 1.855 34 C CB -0.486 27.261 27.740 0.012 0.000 2.537 34 C HN 1.128 nan 8.230 nan 0.000 0.578 35 T N 1.980 116.527 114.554 -0.012 0.000 2.837 35 T HA 0.087 4.437 4.350 -0.000 0.000 0.248 35 T C 0.680 175.356 174.700 -0.039 0.000 1.033 35 T CA 0.598 62.676 62.100 -0.036 0.000 1.150 35 T CB 0.148 69.003 68.868 -0.021 0.000 0.865 35 T HN 0.688 nan 8.240 nan 0.000 0.425 36 R N 0.680 121.186 120.500 0.009 0.000 2.532 36 R HA 0.623 4.963 4.340 -0.000 0.000 0.297 36 R C -1.808 174.584 176.300 0.155 0.000 0.984 36 R CA -0.564 55.559 56.100 0.039 0.000 0.884 36 R CB 2.674 32.967 30.300 -0.012 0.000 1.182 36 R HN 0.126 nan 8.270 nan 0.000 0.442 37 V N 5.494 125.491 119.914 0.139 0.000 2.318 37 V HA 0.289 4.409 4.120 -0.000 0.000 0.271 37 V C -0.614 175.620 176.094 0.234 0.000 1.030 37 V CA -0.644 61.759 62.300 0.171 0.000 0.844 37 V CB -0.084 31.797 31.823 0.096 0.000 1.015 37 V HN 0.638 nan 8.190 nan 0.000 0.460 38 Y N 2.247 122.567 120.300 0.033 0.000 2.753 38 Y HA 0.928 5.478 4.550 0.000 0.000 0.324 38 Y C -0.099 175.822 175.900 0.035 0.000 1.147 38 Y CA -1.737 56.381 58.100 0.030 0.000 1.173 38 Y CB 1.200 39.672 38.460 0.020 0.000 1.361 38 Y HN 0.308 nan 8.280 nan 0.000 0.545 39 T N 2.286 116.842 114.554 0.005 0.000 2.848 39 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 39 T C -1.517 173.162 174.700 -0.034 0.000 0.995 39 T CA -0.229 61.818 62.100 -0.088 0.000 0.970 39 T CB 1.541 70.411 68.868 0.003 0.000 0.976 39 T HN 0.694 nan 8.240 nan 0.000 0.441 40 I N 1.527 122.036 120.570 -0.102 0.000 2.828 40 I HA 0.584 4.753 4.170 -0.000 0.000 0.302 40 I C -0.060 176.059 176.117 0.004 0.000 1.101 40 I CA -0.313 60.985 61.300 -0.003 0.000 1.031 40 I CB 2.486 40.487 38.000 0.001 0.000 1.231 40 I HN 0.622 nan 8.210 nan 0.000 0.427 41 T N 6.002 120.572 114.554 0.028 0.000 2.889 41 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 41 T C -2.222 172.484 174.700 0.010 0.000 0.995 41 T CA -1.177 60.934 62.100 0.019 0.000 1.092 41 T CB 0.916 69.799 68.868 0.024 0.000 0.954 41 T HN 0.429 nan 8.240 nan 0.000 0.506 42 P HA 0.332 nan 4.420 nan 0.000 0.333 42 P C 0.306 177.601 177.300 -0.010 0.000 1.343 42 P CA -0.549 62.543 63.100 -0.014 0.000 0.761 42 P CB 0.471 32.160 31.700 -0.019 0.000 1.701 43 K N -0.158 120.231 120.400 -0.017 0.000 2.894 43 K HA 0.125 4.445 4.320 -0.000 0.000 0.325 43 K C 1.566 178.161 176.600 -0.007 0.000 0.984 43 K CA -0.184 56.096 56.287 -0.012 0.000 1.266 43 K CB -0.178 32.311 32.500 -0.019 0.000 1.423 43 K HN 0.053 nan 8.250 nan 0.000 0.614 44 K N 0.442 120.837 120.400 -0.007 0.000 2.076 44 K HA 0.017 4.336 4.320 -0.000 0.000 0.204 44 K C -0.794 175.804 176.600 -0.005 0.000 1.051 44 K CA 0.677 56.961 56.287 -0.005 0.000 0.949 44 K CB -0.581 31.917 32.500 -0.004 0.000 0.726 44 K HN 0.368 nan 8.250 nan 0.000 0.443 45 P HA -0.005 nan 4.420 nan 0.000 0.224 45 P C -0.447 176.850 177.300 -0.005 0.000 1.157 45 P CA 0.631 63.727 63.100 -0.006 0.000 0.799 45 P CB 0.159 31.854 31.700 -0.008 0.000 0.809 46 N N -0.059 118.636 118.700 -0.007 0.000 2.466 46 N HA 0.315 5.055 4.740 -0.000 0.000 0.294 46 N C -0.770 174.739 175.510 -0.002 0.000 1.129 46 N CA -0.272 52.775 53.050 -0.005 0.000 0.931 46 N CB 1.445 39.926 38.487 -0.011 0.000 1.193 46 N HN -0.140 nan 8.380 nan 0.000 0.500 47 S N 0.523 116.225 115.700 0.003 0.000 2.571 47 S HA 0.629 5.099 4.470 -0.000 0.000 0.238 47 S C -1.426 173.180 174.600 0.009 0.000 1.153 47 S CA -0.462 57.741 58.200 0.006 0.000 1.141 47 S CB 0.151 63.354 63.200 0.006 0.000 1.133 47 S HN 0.746 nan 8.310 nan 0.000 0.464 48 A N 3.615 126.442 122.820 0.012 0.000 2.546 48 A HA 0.802 5.121 4.320 -0.000 0.000 0.293 48 A C -1.815 175.778 177.584 0.016 0.000 1.183 48 A CA -0.695 51.352 52.037 0.016 0.000 0.675 48 A CB 0.899 19.912 19.000 0.023 0.000 1.291 48 A HN 0.663 nan 8.150 nan 0.000 0.437 49 L N 1.955 123.187 121.223 0.015 0.000 2.371 49 L HA 0.370 4.710 4.340 -0.000 0.000 0.262 49 L C -0.249 176.622 176.870 0.001 0.000 1.054 49 L CA -0.606 54.238 54.840 0.008 0.000 0.924 49 L CB 0.470 42.532 42.059 0.006 0.000 1.295 49 L HN 0.505 nan 8.230 nan 0.000 0.441 50 R N 1.938 122.445 120.500 0.013 0.000 2.308 50 R HA 0.327 4.666 4.340 -0.000 0.000 0.305 50 R C -0.381 175.883 176.300 -0.060 0.000 1.053 50 R CA -0.880 55.246 56.100 0.043 0.000 0.957 50 R CB 1.096 31.499 30.300 0.173 0.000 1.022 50 R HN 0.164 nan 8.270 nan 0.000 0.461 51 K N 1.683 121.985 120.400 -0.162 0.000 2.284 51 K HA 0.300 4.620 4.320 -0.000 0.000 0.287 51 K C -0.494 175.937 176.600 -0.282 0.000 1.081 51 K CA -0.192 55.939 56.287 -0.261 0.000 0.910 51 K CB 1.194 33.448 32.500 -0.410 0.000 1.088 51 K HN 0.228 nan 8.250 nan 0.000 0.478 52 V N 1.881 121.604 119.914 -0.319 0.000 2.680 52 V HA 0.814 4.933 4.120 -0.000 0.000 0.309 52 V C -0.708 175.226 176.094 -0.267 0.000 1.052 52 V CA -1.049 61.074 62.300 -0.294 0.000 0.908 52 V CB 1.930 33.545 31.823 -0.348 0.000 1.001 52 V HN 0.785 nan 8.190 nan 0.000 0.431 53 A N 4.208 126.996 122.820 -0.052 0.000 2.393 53 A HA 0.762 5.082 4.320 -0.000 0.000 0.306 53 A C -0.441 177.220 177.584 0.127 0.000 1.050 53 A CA -0.834 51.253 52.037 0.083 0.000 0.724 53 A CB 1.275 20.311 19.000 0.060 0.000 1.248 53 A HN 0.797 nan 8.150 nan 0.000 0.424 54 R N 1.517 122.126 120.500 0.182 0.000 2.248 54 R HA 0.398 4.738 4.340 -0.000 0.000 0.337 54 R C -0.916 175.415 176.300 0.053 0.000 1.085 54 R CA -0.238 55.935 56.100 0.122 0.000 0.934 54 R CB 0.771 31.136 30.300 0.109 0.000 1.034 54 R HN 0.441 nan 8.270 nan 0.000 0.465 55 V N 4.056 123.982 119.914 0.019 0.000 2.407 55 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 55 V C 0.388 176.471 176.094 -0.018 0.000 1.037 55 V CA -0.738 61.554 62.300 -0.013 0.000 0.900 55 V CB 1.231 33.024 31.823 -0.050 0.000 0.983 55 V HN 0.565 nan 8.190 nan 0.000 0.459 56 R N 5.517 126.015 120.500 -0.004 0.000 2.235 56 R HA 0.379 4.719 4.340 -0.000 0.000 0.338 56 R C -0.435 175.867 176.300 0.005 0.000 1.087 56 R CA -0.279 55.825 56.100 0.006 0.000 0.948 56 R CB -0.114 30.189 30.300 0.005 0.000 1.099 56 R HN 0.541 nan 8.270 nan 0.000 0.483 57 L N 2.654 123.885 121.223 0.013 0.000 2.475 57 L HA 0.120 4.460 4.340 -0.000 0.000 0.250 57 L C 1.769 178.661 176.870 0.038 0.000 1.224 57 L CA 0.538 55.386 54.840 0.015 0.000 0.821 57 L CB 0.331 42.398 42.059 0.013 0.000 1.141 57 L HN 0.849 nan 8.230 nan 0.000 0.494 58 T N -3.702 110.873 114.554 0.035 0.000 3.051 58 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 58 T C 1.510 176.243 174.700 0.056 0.000 1.127 58 T CA 0.980 63.102 62.100 0.037 0.000 1.107 58 T CB -0.220 68.665 68.868 0.029 0.000 0.898 58 T HN 0.642 nan 8.240 nan 0.000 0.517 59 S N 0.423 116.185 115.700 0.103 0.000 2.458 59 S HA 0.476 4.946 4.470 -0.000 0.000 0.223 59 S C 1.937 176.597 174.600 0.100 0.000 1.019 59 S CA 0.360 58.653 58.200 0.155 0.000 0.937 59 S CB -0.249 63.125 63.200 0.291 0.000 0.788 59 S HN 1.055 nan 8.310 nan 0.000 0.511 60 G N -0.013 108.826 108.800 0.065 0.000 2.205 60 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.180 60 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.180 60 G C -0.184 174.618 174.900 -0.164 0.000 1.004 60 G CA -0.563 44.486 45.100 -0.084 0.000 0.670 60 G HN 0.402 nan 8.290 nan 0.000 0.496 61 F N 1.924 121.864 119.950 -0.018 0.000 2.375 61 F HA 0.531 5.058 4.527 -0.000 0.000 0.333 61 F C 0.924 176.704 175.800 -0.034 0.000 1.104 61 F CA -0.254 57.734 58.000 -0.019 0.000 1.149 61 F CB 1.111 40.103 39.000 -0.014 0.000 1.190 61 F HN 0.233 nan 8.300 nan 0.000 0.533 62 E N 3.220 123.515 120.200 0.158 0.000 2.489 62 E HA 0.518 4.868 4.350 -0.000 0.000 0.232 62 E C -1.092 175.559 176.600 0.084 0.000 0.990 62 E CA -0.238 56.209 56.400 0.078 0.000 0.768 62 E CB 0.583 30.304 29.700 0.035 0.000 1.270 62 E HN 0.459 nan 8.360 nan 0.000 0.423 63 I N 1.559 122.159 120.570 0.049 0.000 2.607 63 I HA 0.284 4.454 4.170 -0.000 0.000 0.305 63 I C 0.739 176.884 176.117 0.045 0.000 0.995 63 I CA -1.159 60.176 61.300 0.057 0.000 1.148 63 I CB 1.983 40.012 38.000 0.047 0.000 1.323 63 I HN 0.389 nan 8.210 nan 0.000 0.461 64 T N 1.611 116.233 114.554 0.115 0.000 2.899 64 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 64 T C -0.274 174.507 174.700 0.134 0.000 1.033 64 T CA -0.679 61.500 62.100 0.132 0.000 1.084 64 T CB 1.390 70.354 68.868 0.160 0.000 0.979 64 T HN 0.793 nan 8.240 nan 0.000 0.532 65 A N 1.646 124.524 122.820 0.097 0.000 2.486 65 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 65 A C -1.451 176.164 177.584 0.052 0.000 1.048 65 A CA -0.953 51.141 52.037 0.094 0.000 0.696 65 A CB 1.197 20.237 19.000 0.066 0.000 1.278 65 A HN 0.874 nan 8.150 nan 0.000 0.405 66 Y N 1.701 121.906 120.300 -0.160 0.000 2.308 66 Y HA 0.612 5.162 4.550 -0.000 0.000 0.329 66 Y C -0.566 175.245 175.900 -0.149 0.000 1.111 66 Y CA -0.655 57.309 58.100 -0.226 0.000 1.179 66 Y CB 0.859 39.068 38.460 -0.419 0.000 1.201 66 Y HN 0.499 nan 8.280 nan 0.000 0.483 67 I N 9.093 129.248 120.570 -0.691 0.000 2.312 67 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 67 I C -2.230 173.443 176.117 -0.740 0.000 1.008 67 I CA -1.984 58.998 61.300 -0.530 0.000 1.226 67 I CB 1.029 38.790 38.000 -0.399 0.000 1.371 67 I HN 0.550 nan 8.210 nan 0.000 0.468 68 P HA 0.581 nan 4.420 nan 0.000 0.278 68 P C 0.076 177.409 177.300 0.056 0.000 1.258 68 P CA -0.148 62.877 63.100 -0.124 0.000 0.811 68 P CB 1.032 32.682 31.700 -0.083 0.000 1.063 69 G N 0.526 109.476 108.800 0.250 0.000 2.796 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.571 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.571 69 G C -0.838 174.079 174.900 0.028 0.000 1.370 69 G CA -0.468 44.744 45.100 0.187 0.000 0.856 69 G HN 0.733 nan 8.290 nan 0.000 0.538 70 I N 1.666 122.241 120.570 0.008 0.000 2.304 70 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 70 I C 0.816 176.942 176.117 0.015 0.000 1.018 70 I CA 0.808 62.105 61.300 -0.006 0.000 1.260 70 I CB 0.096 38.089 38.000 -0.012 0.000 1.390 70 I HN 2.550 nan 8.210 nan 0.000 0.475 71 G N 6.614 115.429 108.800 0.025 0.000 2.850 71 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 71 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 71 G C -0.954 174.054 174.900 0.179 0.000 1.164 71 G CA -0.073 45.091 45.100 0.106 0.000 0.826 71 G HN 1.321 nan 8.290 nan 0.000 0.586 72 H N -0.094 118.967 119.070 -0.016 0.000 2.942 72 H HA 0.792 5.347 4.556 -0.000 0.000 0.316 72 H C -0.453 174.869 175.328 -0.010 0.000 1.323 72 H CA -1.442 54.597 56.048 -0.015 0.000 1.144 72 H CB 1.542 31.284 29.762 -0.033 0.000 1.866 72 H HN 0.627 nan 8.280 nan 0.000 0.545 73 N N 0.270 118.883 118.700 -0.145 0.000 2.646 73 N HA 0.254 4.994 4.740 -0.000 0.000 0.296 73 N C -1.655 173.759 175.510 -0.161 0.000 1.886 73 N CA -0.137 52.798 53.050 -0.191 0.000 0.855 73 N CB -0.024 38.419 38.487 -0.073 0.000 1.336 73 N HN 0.490 nan 8.380 nan 0.000 0.496 74 L N 1.843 122.916 121.223 -0.251 0.000 2.272 74 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 74 L C 0.728 177.535 176.870 -0.105 0.000 1.032 74 L CA -0.602 54.177 54.840 -0.101 0.000 0.810 74 L CB 1.406 43.472 42.059 0.012 0.000 1.205 74 L HN 0.370 nan 8.230 nan 0.000 0.422 75 Q N 1.589 121.356 119.800 -0.055 0.000 2.448 75 Q HA 0.274 4.614 4.340 -0.000 0.000 0.192 75 Q C 0.364 176.333 176.000 -0.052 0.000 1.001 75 Q CA -0.725 55.051 55.803 -0.045 0.000 1.018 75 Q CB 1.037 29.764 28.738 -0.018 0.000 1.290 75 Q HN 0.501 nan 8.270 nan 0.000 0.517 76 E N -0.970 119.170 120.200 -0.101 0.000 2.358 76 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 76 E C 0.330 176.697 176.600 -0.388 0.000 1.010 76 E CA 0.425 56.683 56.400 -0.237 0.000 0.856 76 E CB 0.334 29.846 29.700 -0.312 0.000 0.795 76 E HN 0.484 nan 8.360 nan 0.000 0.504 77 H N -0.519 118.550 119.070 -0.001 0.000 2.510 77 H HA 0.149 4.704 4.556 -0.000 0.000 0.266 77 H C -0.299 175.028 175.328 -0.002 0.000 1.146 77 H CA 0.032 56.079 56.048 -0.002 0.000 0.993 77 H CB 0.489 30.249 29.762 -0.004 0.000 1.727 77 H HN 0.000 nan 8.280 nan 0.000 0.590 78 S N 0.668 116.407 115.700 0.065 0.000 2.499 78 S HA 0.288 4.757 4.470 -0.000 0.000 0.275 78 S C 0.468 175.090 174.600 0.036 0.000 1.257 78 S CA -0.670 57.556 58.200 0.043 0.000 1.050 78 S CB 1.866 65.077 63.200 0.019 0.000 0.937 78 S HN 0.004 nan 8.310 nan 0.000 0.490 79 V N 4.993 124.927 119.914 0.034 0.000 2.356 79 V HA 0.250 4.369 4.120 -0.000 0.000 0.258 79 V C 0.316 176.421 176.094 0.020 0.000 1.065 79 V CA -0.509 61.807 62.300 0.026 0.000 0.935 79 V CB -0.227 31.610 31.823 0.024 0.000 1.061 79 V HN 0.833 nan 8.190 nan 0.000 0.484 80 V N 4.954 124.878 119.914 0.016 0.000 3.211 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.319 80 V C -0.121 175.979 176.094 0.011 0.000 1.096 80 V CA -0.969 61.340 62.300 0.015 0.000 1.029 80 V CB 2.330 34.163 31.823 0.016 0.000 1.137 80 V HN 0.560 nan 8.190 nan 0.000 0.453 81 L N 2.819 124.051 121.223 0.014 0.000 2.376 81 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 81 L C -0.430 176.456 176.870 0.026 0.000 0.987 81 L CA -0.403 54.446 54.840 0.016 0.000 0.828 81 L CB 1.710 43.780 42.059 0.019 0.000 1.249 81 L HN 0.720 nan 8.230 nan 0.000 0.409 82 V N 3.294 123.223 119.914 0.026 0.000 3.036 82 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 82 V C 0.841 177.002 176.094 0.113 0.000 1.070 82 V CA -0.399 61.942 62.300 0.068 0.000 1.056 82 V CB 1.861 33.695 31.823 0.019 0.000 1.084 82 V HN 0.998 nan 8.190 nan 0.000 0.471 83 R N 1.519 122.124 120.500 0.175 0.000 2.013 83 R HA 0.525 4.865 4.340 -0.000 0.000 0.198 83 R C 0.810 177.215 176.300 0.174 0.000 1.407 83 R CA 0.683 56.867 56.100 0.141 0.000 1.140 83 R CB 0.551 30.915 30.300 0.106 0.000 1.011 83 R HN 1.547 nan 8.270 nan 0.000 0.472 84 G N -0.051 108.866 108.800 0.195 0.000 2.459 84 G HA2 0.173 4.133 3.960 -0.000 0.000 0.273 84 G HA3 0.173 4.133 3.960 -0.000 0.000 0.273 84 G C -0.643 174.230 174.900 -0.045 0.000 1.070 84 G CA -0.454 44.658 45.100 0.021 0.000 1.287 84 G HN 0.677 nan 8.290 nan 0.000 0.642 85 G N 0.533 109.342 108.800 0.014 0.000 2.768 85 G HA2 0.815 4.775 3.960 -0.000 0.000 0.297 85 G HA3 0.815 4.775 3.960 -0.000 0.000 0.297 85 G C -0.226 174.770 174.900 0.159 0.000 1.430 85 G CA -0.410 44.725 45.100 0.058 0.000 1.030 85 G HN 1.047 nan 8.290 nan 0.000 0.553 86 R N 0.357 120.875 120.500 0.031 0.000 2.531 86 R HA 0.631 4.970 4.340 -0.000 0.000 0.273 86 R C 0.154 176.489 176.300 0.058 0.000 1.070 86 R CA -0.652 55.450 56.100 0.002 0.000 1.112 86 R CB 1.775 32.045 30.300 -0.051 0.000 1.049 86 R HN 0.396 nan 8.270 nan 0.000 0.508 87 V N 1.083 120.968 119.914 -0.048 0.000 3.085 87 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 87 V C 0.579 176.604 176.094 -0.114 0.000 1.114 87 V CA 0.464 62.694 62.300 -0.117 0.000 1.108 87 V CB -0.882 30.691 31.823 -0.417 0.000 0.798 87 V HN 0.988 nan 8.190 nan 0.000 0.471 88 K N 0.724 121.066 120.400 -0.098 0.000 3.419 88 K HA -0.282 4.038 4.320 -0.000 0.000 0.272 88 K C 0.245 176.798 176.600 -0.079 0.000 0.973 88 K CA 1.072 57.315 56.287 -0.074 0.000 0.749 88 K CB -1.104 31.365 32.500 -0.051 0.000 1.403 88 K HN 0.722 nan 8.250 nan 0.000 0.456 89 D N -0.703 119.638 120.400 -0.099 0.000 1.943 89 D HA 0.125 4.765 4.640 -0.000 0.000 0.555 89 D C -1.166 175.084 176.300 -0.084 0.000 0.861 89 D CA -0.029 53.918 54.000 -0.089 0.000 1.048 89 D CB 0.392 41.126 40.800 -0.111 0.000 1.518 89 D HN 0.154 nan 8.370 nan 0.000 0.494 90 L N 2.251 123.409 121.223 -0.110 0.000 2.316 90 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 90 L C -2.391 174.448 176.870 -0.052 0.000 1.006 90 L CA -1.530 53.262 54.840 -0.080 0.000 0.836 90 L CB 1.537 43.529 42.059 -0.111 0.000 1.221 90 L HN -0.164 nan 8.230 nan 0.000 0.418 91 P HA 0.339 nan 4.420 nan 0.000 0.271 91 P C 0.874 178.184 177.300 0.016 0.000 1.220 91 P CA 0.329 63.427 63.100 -0.004 0.000 0.768 91 P CB 1.147 32.850 31.700 0.005 0.000 0.848 92 G N 1.606 110.416 108.800 0.017 0.000 2.258 92 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.233 92 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.233 92 G C 0.031 174.963 174.900 0.053 0.000 1.006 92 G CA -0.136 44.989 45.100 0.042 0.000 0.620 92 G HN 0.519 nan 8.290 nan 0.000 0.511 93 V N 1.701 121.630 119.914 0.026 0.000 2.387 93 V HA 0.473 4.593 4.120 -0.000 0.000 0.260 93 V C 1.315 177.400 176.094 -0.015 0.000 1.054 93 V CA 0.438 62.752 62.300 0.024 0.000 0.967 93 V CB 0.976 32.785 31.823 -0.024 0.000 1.036 93 V HN 0.424 nan 8.190 nan 0.000 0.481 94 R N 2.505 123.017 120.500 0.019 0.000 2.446 94 R HA 0.287 4.627 4.340 -0.000 0.000 0.254 94 R C -0.590 175.550 176.300 -0.267 0.000 0.918 94 R CA 0.040 56.060 56.100 -0.132 0.000 1.069 94 R CB 0.626 30.802 30.300 -0.207 0.000 1.194 94 R HN 0.609 nan 8.270 nan 0.000 0.534 95 Y N -0.975 119.323 120.300 -0.004 0.000 2.587 95 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 95 Y C 0.052 175.943 175.900 -0.015 0.000 1.065 95 Y CA -0.922 57.196 58.100 0.029 0.000 1.126 95 Y CB 1.424 39.900 38.460 0.027 0.000 1.279 95 Y HN -0.122 nan 8.280 nan 0.000 0.489 96 H N 0.218 119.415 119.070 0.213 0.000 2.834 96 H HA 0.564 5.119 4.556 -0.000 0.000 0.369 96 H C -1.129 174.256 175.328 0.095 0.000 1.174 96 H CA -0.691 55.442 56.048 0.141 0.000 1.165 96 H CB 1.443 31.252 29.762 0.078 0.000 1.820 96 H HN 0.330 nan 8.280 nan 0.000 0.558 97 I N 2.453 123.122 120.570 0.165 0.000 2.377 97 I HA 0.155 4.325 4.170 -0.000 0.000 0.293 97 I C -0.378 175.763 176.117 0.039 0.000 0.987 97 I CA -0.656 60.687 61.300 0.072 0.000 1.185 97 I CB 1.557 39.566 38.000 0.015 0.000 1.341 97 I HN 0.277 nan 8.210 nan 0.000 0.455 98 V N 7.673 127.605 119.914 0.030 0.000 2.353 98 V HA 0.333 4.453 4.120 -0.000 0.000 0.264 98 V C 0.674 176.773 176.094 0.008 0.000 1.049 98 V CA -0.732 61.571 62.300 0.005 0.000 0.896 98 V CB 0.245 32.075 31.823 0.012 0.000 1.025 98 V HN 0.632 nan 8.190 nan 0.000 0.475 99 R N 2.939 123.440 120.500 0.002 0.000 2.531 99 R HA 0.590 4.930 4.340 -0.000 0.000 0.273 99 R C 1.262 177.582 176.300 0.033 0.000 1.070 99 R CA 0.243 56.359 56.100 0.027 0.000 1.112 99 R CB 0.817 31.146 30.300 0.049 0.000 1.049 99 R HN 0.985 nan 8.270 nan 0.000 0.508 100 G N 0.834 109.656 108.800 0.037 0.000 2.157 100 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.248 100 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.248 100 G C -0.113 174.802 174.900 0.025 0.000 0.979 100 G CA 0.131 45.251 45.100 0.033 0.000 0.650 100 G HN 0.566 nan 8.290 nan 0.000 0.529 101 T N 0.636 115.203 114.554 0.023 0.000 2.841 101 T HA 0.699 5.048 4.350 -0.000 0.000 0.283 101 T C 1.115 175.826 174.700 0.018 0.000 1.000 101 T CA 0.050 62.161 62.100 0.019 0.000 0.977 101 T CB 2.389 71.268 68.868 0.018 0.000 0.979 101 T HN 0.908 nan 8.240 nan 0.000 0.446 102 L N 1.381 122.614 121.223 0.016 0.000 5.712 102 L HA -0.359 3.981 4.340 -0.000 0.000 0.053 102 L C 1.236 178.115 176.870 0.015 0.000 2.787 102 L CA 1.383 56.232 54.840 0.015 0.000 1.527 102 L CB -0.987 41.081 42.059 0.015 0.000 2.908 102 L HN 0.626 nan 8.230 nan 0.000 0.994 103 D N 0.318 120.728 120.400 0.017 0.000 2.333 103 D HA 0.290 4.930 4.640 -0.000 0.000 0.208 103 D C 0.509 176.819 176.300 0.017 0.000 0.984 103 D CA 0.882 54.892 54.000 0.016 0.000 0.873 103 D CB 0.078 40.888 40.800 0.018 0.000 0.935 103 D HN 0.504 nan 8.370 nan 0.000 0.521 104 A N 1.135 123.968 122.820 0.021 0.000 2.347 104 A HA 0.442 4.762 4.320 -0.000 0.000 0.287 104 A C 0.468 178.070 177.584 0.030 0.000 1.199 104 A CA -0.599 51.454 52.037 0.028 0.000 0.851 104 A CB 0.002 19.020 19.000 0.030 0.000 1.118 104 A HN 0.080 nan 8.150 nan 0.000 0.525 105 V N 1.631 121.565 119.914 0.033 0.000 3.036 105 V HA 0.818 4.937 4.120 -0.000 0.000 0.308 105 V C 0.855 176.978 176.094 0.048 0.000 1.070 105 V CA -0.236 62.084 62.300 0.034 0.000 1.056 105 V CB 0.714 32.553 31.823 0.026 0.000 1.084 105 V HN 1.010 nan 8.190 nan 0.000 0.471 106 G N 0.742 109.571 108.800 0.048 0.000 2.537 106 G HA2 0.493 4.453 3.960 -0.000 0.000 0.273 106 G HA3 0.493 4.453 3.960 -0.000 0.000 0.273 106 G C -0.374 174.564 174.900 0.062 0.000 1.189 106 G CA -0.705 44.432 45.100 0.063 0.000 0.881 106 G HN 1.007 nan 8.290 nan 0.000 0.535 107 V N 1.997 121.957 119.914 0.077 0.000 2.572 107 V HA 0.118 4.238 4.120 -0.000 0.000 0.291 107 V C 0.451 176.557 176.094 0.021 0.000 1.039 107 V CA -0.528 61.802 62.300 0.050 0.000 1.055 107 V CB 0.825 32.670 31.823 0.038 0.000 0.969 107 V HN 0.503 nan 8.190 nan 0.000 0.482 108 K N 3.213 123.621 120.400 0.014 0.000 2.295 108 K HA 0.133 4.453 4.320 -0.000 0.000 0.270 108 K C 0.831 177.426 176.600 -0.009 0.000 1.011 108 K CA 0.464 56.754 56.287 0.005 0.000 0.953 108 K CB 0.222 32.727 32.500 0.007 0.000 0.956 108 K HN 1.084 nan 8.250 nan 0.000 0.477 109 D N -0.737 119.657 120.400 -0.009 0.000 2.782 109 D HA -0.260 4.380 4.640 -0.000 0.000 0.231 109 D C -0.285 175.998 176.300 -0.030 0.000 1.163 109 D CA 0.931 54.921 54.000 -0.016 0.000 0.680 109 D CB -0.940 39.852 40.800 -0.013 0.000 1.062 109 D HN 0.435 nan 8.370 nan 0.000 0.425 110 R N 0.164 120.642 120.500 -0.037 0.000 2.265 110 R HA 0.207 4.547 4.340 -0.000 0.000 0.319 110 R C 0.638 176.910 176.300 -0.047 0.000 1.006 110 R CA -0.554 55.508 56.100 -0.064 0.000 0.880 110 R CB 0.714 30.954 30.300 -0.099 0.000 1.077 110 R HN 0.185 nan 8.270 nan 0.000 0.454 111 Q N 2.002 121.773 119.800 -0.049 0.000 2.350 111 Q HA -0.025 4.315 4.340 -0.000 0.000 0.225 111 Q C 0.914 176.895 176.000 -0.032 0.000 0.878 111 Q CA 0.383 56.166 55.803 -0.032 0.000 0.935 111 Q CB 0.746 29.469 28.738 -0.025 0.000 1.099 111 Q HN 0.705 nan 8.270 nan 0.000 0.527 112 Q N 0.595 120.365 119.800 -0.050 0.000 1.775 112 Q HA 0.110 4.450 4.340 -0.000 0.000 0.303 112 Q C 0.297 176.284 176.000 -0.022 0.000 0.954 112 Q CA 0.699 56.477 55.803 -0.041 0.000 0.883 112 Q CB -0.179 28.523 28.738 -0.060 0.000 0.916 112 Q HN 0.280 nan 8.270 nan 0.000 0.427 113 G N 0.460 109.243 108.800 -0.028 0.000 2.444 113 G HA2 0.153 4.112 3.960 -0.000 0.000 0.303 113 G HA3 0.153 4.112 3.960 -0.000 0.000 0.303 113 G C -0.050 174.895 174.900 0.074 0.000 1.032 113 G CA -0.268 44.858 45.100 0.044 0.000 1.137 113 G HN 0.351 nan 8.290 nan 0.000 0.430 114 R N 1.383 121.918 120.500 0.059 0.000 2.265 114 R HA 0.000 4.340 4.340 -0.000 0.000 0.194 114 R C 2.550 178.892 176.300 0.070 0.000 0.931 114 R CA 0.837 56.973 56.100 0.060 0.000 1.032 114 R CB 0.369 30.689 30.300 0.032 0.000 0.980 114 R HN 0.637 nan 8.270 nan 0.000 0.497 115 S N 0.604 116.345 115.700 0.068 0.000 2.377 115 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 115 S C 0.932 175.566 174.600 0.058 0.000 1.030 115 S CA 0.516 58.746 58.200 0.051 0.000 0.970 115 S CB 0.139 63.361 63.200 0.038 0.000 0.830 115 S HN 0.067 nan 8.310 nan 0.000 0.473 116 K N -0.410 120.047 120.400 0.096 0.000 2.177 116 K HA 0.456 4.776 4.320 -0.000 0.000 0.238 116 K C -0.461 176.261 176.600 0.204 0.000 1.015 116 K CA -0.593 55.733 56.287 0.066 0.000 0.922 116 K CB 0.363 32.877 32.500 0.025 0.000 1.127 116 K HN 0.178 nan 8.250 nan 0.000 0.469 117 Y N -0.566 119.739 120.300 0.009 0.000 4.893 117 Y HA -0.280 4.270 4.550 -0.000 0.000 0.257 117 Y C 0.886 176.792 175.900 0.011 0.000 0.958 117 Y CA 1.179 59.286 58.100 0.011 0.000 1.897 117 Y CB -1.944 36.520 38.460 0.008 0.000 1.352 117 Y HN 1.020 nan 8.280 nan 0.000 0.499 118 G N 0.074 108.952 108.800 0.131 0.000 2.333 118 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.296 118 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.296 118 G C -0.309 174.636 174.900 0.075 0.000 1.059 118 G CA 0.103 45.252 45.100 0.081 0.000 1.050 118 G HN 0.707 nan 8.290 nan 0.000 0.508 119 V N 0.629 120.589 119.914 0.077 0.000 2.532 119 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 119 V C 0.712 176.827 176.094 0.035 0.000 1.041 119 V CA -1.212 61.118 62.300 0.050 0.000 0.926 119 V CB 1.796 33.643 31.823 0.039 0.000 0.992 119 V HN 0.298 nan 8.190 nan 0.000 0.457 120 K N 1.750 122.165 120.400 0.025 0.000 2.117 120 K HA 0.360 4.680 4.320 -0.000 0.000 0.240 120 K C -0.208 176.400 176.600 0.014 0.000 1.031 120 K CA -0.878 55.420 56.287 0.019 0.000 0.909 120 K CB 0.735 33.244 32.500 0.015 0.000 1.097 120 K HN 0.533 nan 8.250 nan 0.000 0.492 121 K N 2.195 122.602 120.400 0.011 0.000 2.316 121 K HA 0.205 4.524 4.320 -0.000 0.000 0.289 121 K C -2.377 174.227 176.600 0.005 0.000 1.070 121 K CA -1.245 55.047 56.287 0.008 0.000 0.928 121 K CB 0.095 32.599 32.500 0.008 0.000 1.039 121 K HN 0.179 nan 8.250 nan 0.000 0.480 122 P HA 0.272 nan 4.420 nan 0.000 0.286 122 P C -1.171 176.130 177.300 0.001 0.000 1.269 122 P CA -0.676 62.425 63.100 0.002 0.000 0.787 122 P CB 1.266 32.966 31.700 -0.001 0.000 0.920 123 K N 0.000 120.401 120.400 0.001 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 123 K CA 0.000 56.288 56.287 0.001 0.000 0.838 123 K CB 0.000 32.501 32.500 0.002 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543