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 1slt_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGEXLRVRGE VAADAKSFLL NLGKDDNNLC LHFNPRFNAH DATA SEQUENCE GDVNTIVCNS KDAGAWGAEQ RESAFPFQPG SVVEVXISFN QTDLTIKLPD DATA SEQUENCE GYEFKFPNRL NLEAINYLSA GGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.926 174.900 0.043 0.000 0.946 3 G CA 0.000 45.138 45.100 0.064 0.000 0.502 4 L N 0.572 121.824 121.223 0.047 0.000 2.703 4 L HA 0.707 5.047 4.340 0.000 0.000 0.257 4 L C -2.053 174.817 176.870 -0.001 0.000 0.923 4 L CA -0.658 54.195 54.840 0.021 0.000 0.936 4 L CB 1.970 44.039 42.059 0.017 0.000 1.482 4 L HN 0.034 nan 8.230 nan 0.000 0.432 5 V N 3.831 123.734 119.914 -0.018 0.000 2.407 5 V HA 0.947 5.067 4.120 0.000 0.000 0.291 5 V C 0.037 176.069 176.094 -0.104 0.000 1.018 5 V CA 0.172 62.426 62.300 -0.077 0.000 0.842 5 V CB 1.288 33.127 31.823 0.026 0.000 0.996 5 V HN 1.034 nan 8.190 nan 0.000 0.426 6 A N 4.071 126.757 122.820 -0.223 0.000 2.355 6 A HA 0.957 5.277 4.320 0.000 0.000 0.317 6 A C -0.037 177.479 177.584 -0.113 0.000 1.094 6 A CA -0.384 51.587 52.037 -0.110 0.000 0.764 6 A CB 1.739 20.714 19.000 -0.041 0.000 1.230 6 A HN 0.933 nan 8.150 nan 0.000 0.448 7 S N 1.423 117.133 115.700 0.017 0.000 2.751 7 S HA 0.664 5.134 4.470 0.000 0.000 0.310 7 S C 0.005 174.639 174.600 0.057 0.000 1.128 7 S CA -0.705 57.549 58.200 0.090 0.000 0.931 7 S CB 0.942 64.241 63.200 0.165 0.000 1.177 7 S HN 0.857 nan 8.310 nan 0.000 0.530 8 N N -0.690 118.049 118.700 0.065 0.000 2.747 8 N HA -0.139 4.601 4.740 0.000 0.000 0.249 8 N C 0.236 175.752 175.510 0.010 0.000 1.107 8 N CA 0.633 53.703 53.050 0.032 0.000 0.707 8 N CB -1.438 37.057 38.487 0.013 0.000 1.054 8 N HN 0.606 nan 8.380 nan 0.000 0.555 9 L N 1.268 122.513 121.223 0.035 0.000 2.141 9 L HA 0.071 4.411 4.340 0.000 0.000 0.209 9 L C 1.340 178.197 176.870 -0.021 0.000 1.094 9 L CA 1.465 56.319 54.840 0.023 0.000 0.763 9 L CB -0.304 41.827 42.059 0.119 0.000 0.908 9 L HN 0.432 nan 8.230 nan 0.000 0.437 10 N N 0.197 118.914 118.700 0.028 0.000 2.708 10 N HA -0.259 4.481 4.740 0.000 0.000 0.251 10 N C -0.057 175.504 175.510 0.086 0.000 1.017 10 N CA 0.166 53.243 53.050 0.044 0.000 0.742 10 N CB -0.764 37.725 38.487 0.003 0.000 0.943 10 N HN 0.183 nan 8.380 nan 0.000 0.539 11 L N 1.213 122.535 121.223 0.165 0.000 2.455 11 L HA 0.193 4.533 4.340 0.000 0.000 0.272 11 L C 0.177 177.264 176.870 0.363 0.000 1.174 11 L CA 0.702 55.705 54.840 0.271 0.000 0.869 11 L CB 0.592 42.846 42.059 0.326 0.000 1.130 11 L HN 0.029 nan 8.230 nan 0.000 0.474 12 K N 5.078 125.636 120.400 0.263 0.000 2.352 12 K HA 0.582 4.902 4.320 0.000 0.000 0.240 12 K C -2.543 173.972 176.600 -0.143 0.000 1.017 12 K CA -1.975 54.391 56.287 0.132 0.000 0.851 12 K CB 1.175 33.693 32.500 0.030 0.000 1.261 12 K HN 0.345 nan 8.250 nan 0.000 0.451 13 P HA -0.035 nan 4.420 nan 0.000 0.266 13 P C 0.511 177.654 177.300 -0.262 0.000 1.195 13 P CA 0.911 63.622 63.100 -0.648 0.000 0.768 13 P CB 0.445 31.789 31.700 -0.593 0.000 0.838 14 G N 1.532 110.220 108.800 -0.188 0.000 2.254 14 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 14 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 14 G C 0.152 175.032 174.900 -0.032 0.000 1.003 14 G CA -0.233 44.814 45.100 -0.088 0.000 0.622 14 G HN 0.558 nan 8.290 nan 0.000 0.507 18 R N 4.144 124.518 120.500 -0.210 0.000 2.338 18 R HA 0.887 5.227 4.340 0.000 0.000 0.317 18 R C -1.776 174.441 176.300 -0.139 0.000 0.968 18 R CA -0.598 55.419 56.100 -0.138 0.000 0.849 18 R CB 1.759 32.000 30.300 -0.099 0.000 1.128 18 R HN 0.555 nan 8.270 nan 0.000 0.448 19 V N 5.559 125.433 119.914 -0.066 0.000 2.483 19 V HA 0.462 4.582 4.120 0.000 0.000 0.297 19 V C -0.441 175.687 176.094 0.056 0.000 1.027 19 V CA -0.780 61.515 62.300 -0.008 0.000 0.855 19 V CB 1.583 33.439 31.823 0.054 0.000 0.995 19 V HN 0.771 nan 8.190 nan 0.000 0.424 20 R N 3.373 123.879 120.500 0.011 0.000 2.670 20 R HA 0.884 5.224 4.340 0.000 0.000 0.289 20 R C -0.347 175.871 176.300 -0.137 0.000 0.965 20 R CA -0.194 55.907 56.100 0.002 0.000 0.899 20 R CB 2.318 32.606 30.300 -0.020 0.000 1.173 20 R HN 0.868 nan 8.270 nan 0.000 0.456 21 G N 1.436 110.075 108.800 -0.269 0.000 2.600 21 G HA2 0.232 4.192 3.960 0.000 0.000 0.293 21 G HA3 0.232 4.192 3.960 0.000 0.000 0.293 21 G C -1.777 172.738 174.900 -0.641 0.000 1.408 21 G CA -0.640 43.958 45.100 -0.837 0.000 0.782 21 G HN 0.564 nan 8.290 nan 0.000 0.482 22 E N -0.410 119.395 120.200 -0.658 0.000 2.171 22 E HA 0.519 4.869 4.350 0.000 0.000 0.271 22 E C -0.722 175.743 176.600 -0.225 0.000 0.916 22 E CA -0.593 55.627 56.400 -0.300 0.000 0.774 22 E CB 2.206 31.775 29.700 -0.219 0.000 1.128 22 E HN 0.199 nan 8.360 nan 0.000 0.403 23 V N 3.653 123.554 119.914 -0.022 0.000 2.432 23 V HA 0.233 4.353 4.120 0.000 0.000 0.271 23 V C 0.573 176.642 176.094 -0.041 0.000 1.046 23 V CA -0.365 61.962 62.300 0.045 0.000 0.945 23 V CB 0.727 32.624 31.823 0.124 0.000 0.992 23 V HN 0.847 nan 8.190 nan 0.000 0.471 24 A N 4.707 127.495 122.820 -0.054 0.000 2.577 24 A HA 0.397 4.717 4.320 0.000 0.000 0.233 24 A C 1.682 179.204 177.584 -0.103 0.000 1.076 24 A CA 0.607 52.601 52.037 -0.071 0.000 0.767 24 A CB 0.093 19.060 19.000 -0.055 0.000 1.017 24 A HN 1.311 nan 8.150 nan 0.000 0.511 25 A N 0.731 123.507 122.820 -0.073 0.000 1.902 25 A HA -0.067 4.253 4.320 0.000 0.000 0.217 25 A C 1.021 178.554 177.584 -0.085 0.000 1.181 25 A CA 2.009 54.007 52.037 -0.065 0.000 0.623 25 A CB -0.468 nan 19.000 nan 0.000 0.818 25 A HN 0.817 nan 8.150 nan 0.000 0.443 26 D N -0.301 120.050 120.400 -0.082 0.000 2.895 26 D HA 0.496 5.136 4.640 0.000 0.000 0.258 26 D C 0.038 176.271 176.300 -0.111 0.000 1.311 26 D CA 0.271 54.224 54.000 -0.079 0.000 0.843 26 D CB 0.497 41.272 40.800 -0.042 0.000 1.055 26 D HN 0.491 nan 8.370 nan 0.000 0.486 27 A N 0.873 123.565 122.820 -0.213 0.000 2.546 27 A HA -0.004 4.316 4.320 0.000 0.000 0.243 27 A C 1.307 178.792 177.584 -0.164 0.000 1.063 27 A CA 0.378 52.252 52.037 -0.272 0.000 0.757 27 A CB 0.546 19.142 19.000 -0.674 0.000 0.991 27 A HN 0.232 nan 8.150 nan 0.000 0.503 28 K N 0.584 120.991 120.400 0.012 0.000 2.287 28 K HA 0.198 4.518 4.320 0.000 0.000 0.199 28 K C 0.548 177.306 176.600 0.263 0.000 1.061 28 K CA 1.050 57.401 56.287 0.106 0.000 0.976 28 K CB 0.325 32.841 32.500 0.026 0.000 0.898 28 K HN 0.687 nan 8.250 nan 0.000 0.492 29 S N -0.581 115.274 115.700 0.258 0.000 2.615 29 S HA 0.523 4.993 4.470 0.000 0.000 0.268 29 S C -2.030 172.723 174.600 0.255 0.000 1.146 29 S CA -0.978 57.366 58.200 0.240 0.000 0.818 29 S CB 0.812 64.043 63.200 0.052 0.000 1.111 29 S HN 0.164 nan 8.310 nan 0.000 0.465 30 F N 1.349 121.293 119.950 -0.009 0.000 2.668 30 F HA 0.884 5.411 4.527 0.000 0.000 0.309 30 F C -1.785 173.881 175.800 -0.223 0.000 1.117 30 F CA -1.124 56.812 58.000 -0.108 0.000 0.951 30 F CB 0.854 39.738 39.000 -0.193 0.000 1.323 30 F HN 0.663 nan 8.300 nan 0.000 0.451 31 L N 0.815 122.055 121.223 0.028 0.000 2.469 31 L HA 0.852 5.192 4.340 0.000 0.000 0.256 31 L C -2.082 174.835 176.870 0.078 0.000 1.006 31 L CA -1.153 53.605 54.840 -0.137 0.000 0.832 31 L CB 2.350 44.351 42.059 -0.096 0.000 1.421 31 L HN 0.803 nan 8.230 nan 0.000 0.410 32 L N 2.152 123.413 121.223 0.064 0.000 2.376 32 L HA 0.601 4.941 4.340 0.000 0.000 0.275 32 L C -0.982 175.958 176.870 0.116 0.000 0.987 32 L CA -0.540 54.377 54.840 0.128 0.000 0.828 32 L CB 1.810 43.957 42.059 0.146 0.000 1.249 32 L HN 0.644 nan 8.230 nan 0.000 0.409 33 N N 3.676 122.470 118.700 0.156 0.000 2.399 33 N HA 0.732 5.472 4.740 0.000 0.000 0.295 33 N C -1.149 174.455 175.510 0.157 0.000 1.048 33 N CA -0.488 52.697 53.050 0.224 0.000 0.886 33 N CB 2.660 41.352 38.487 0.342 0.000 1.185 33 N HN 0.265 nan 8.380 nan 0.000 0.487 34 L N 0.825 122.138 121.223 0.150 0.000 2.410 34 L HA 0.816 5.156 4.340 0.000 0.000 0.270 34 L C 0.832 177.773 176.870 0.119 0.000 0.983 34 L CA -0.288 54.610 54.840 0.097 0.000 0.822 34 L CB 1.871 43.928 42.059 -0.003 0.000 1.285 34 L HN 0.765 nan 8.230 nan 0.000 0.409 35 G N 1.611 110.497 108.800 0.143 0.000 2.485 35 G HA2 0.172 4.132 3.960 0.000 0.000 0.182 35 G HA3 0.172 4.132 3.960 0.000 0.000 0.182 35 G C -0.077 174.880 174.900 0.096 0.000 1.172 35 G CA -0.369 44.781 45.100 0.084 0.000 0.996 35 G HN 0.334 nan 8.290 nan 0.000 0.496 36 K N -0.178 120.239 120.400 0.029 0.000 2.141 36 K HA 0.254 4.574 4.320 0.000 0.000 0.202 36 K C 0.062 176.622 176.600 -0.067 0.000 1.045 36 K CA 1.634 57.923 56.287 0.003 0.000 0.971 36 K CB 0.178 32.657 32.500 -0.034 0.000 0.795 36 K HN 0.638 nan 8.250 nan 0.000 0.459 37 D N -2.662 117.561 120.400 -0.295 0.000 2.768 37 D HA 0.006 4.646 4.640 0.000 0.000 0.327 37 D C -0.210 175.506 176.300 -0.972 0.000 1.302 37 D CA -0.653 52.915 54.000 -0.720 0.000 0.897 37 D CB 0.269 40.846 40.800 -0.372 0.000 1.420 37 D HN -0.211 nan 8.370 nan 0.000 0.494 38 D N -1.586 118.164 120.400 -1.083 0.000 2.221 38 D HA -0.092 4.548 4.640 0.000 0.000 0.204 38 D C 0.803 176.902 176.300 -0.334 0.000 0.982 38 D CA 1.140 54.792 54.000 -0.579 0.000 0.857 38 D CB 0.098 40.747 40.800 -0.252 0.000 0.934 38 D HN 0.296 nan 8.370 nan 0.000 0.475 39 N N -0.173 118.340 118.700 -0.310 0.000 2.353 39 N HA 0.017 4.757 4.740 0.000 0.000 0.185 39 N C -0.458 174.910 175.510 -0.237 0.000 1.098 39 N CA 0.299 53.190 53.050 -0.265 0.000 0.872 39 N CB 0.371 38.734 38.487 -0.208 0.000 0.970 39 N HN 0.156 nan 8.380 nan 0.000 0.467 40 N N 1.060 119.633 118.700 -0.211 0.000 2.690 40 N HA 0.262 5.002 4.740 0.000 0.000 0.255 40 N C -1.081 174.382 175.510 -0.079 0.000 1.195 40 N CA -0.136 52.834 53.050 -0.134 0.000 0.790 40 N CB 1.625 40.046 38.487 -0.110 0.000 1.216 40 N HN 0.011 nan 8.380 nan 0.000 0.528 41 L N 0.847 122.045 121.223 -0.043 0.000 2.295 41 L HA 0.426 4.766 4.340 0.000 0.000 0.285 41 L C 1.730 178.661 176.870 0.102 0.000 1.035 41 L CA -0.882 53.989 54.840 0.052 0.000 0.806 41 L CB 1.472 43.595 42.059 0.106 0.000 1.214 41 L HN 0.493 nan 8.230 nan 0.000 0.426 42 C N 1.423 120.784 119.300 0.103 0.000 2.563 42 C HA 0.470 4.930 4.460 0.000 0.000 0.268 42 C C 0.234 175.367 174.990 0.239 0.000 1.365 42 C CA -0.298 58.806 59.018 0.144 0.000 1.754 42 C CB -0.517 27.254 27.740 0.052 0.000 1.932 42 C HN 0.652 nan 8.230 nan 0.000 0.536 43 L N 0.585 121.912 121.223 0.174 0.000 2.614 43 L HA 0.507 4.847 4.340 0.000 0.000 0.264 43 L C -1.371 175.592 176.870 0.155 0.000 0.940 43 L CA -0.458 54.456 54.840 0.123 0.000 0.903 43 L CB 1.151 43.239 42.059 0.049 0.000 1.306 43 L HN 0.402 nan 8.230 nan 0.000 0.410 44 H N 4.744 123.841 119.070 0.044 0.000 2.638 44 H HA 0.510 5.066 4.556 -0.000 0.000 0.303 44 H C -1.889 173.439 175.328 -0.001 0.000 1.034 44 H CA -0.451 55.662 56.048 0.109 0.000 1.225 44 H CB 0.933 30.865 29.762 0.283 0.000 1.394 44 H HN 0.507 nan 8.280 nan 0.000 0.477 45 F N 5.977 125.640 119.950 -0.479 0.000 2.361 45 F HA 0.342 4.869 4.527 -0.000 0.000 0.364 45 F C -0.977 174.458 175.800 -0.608 0.000 1.117 45 F CA -0.615 57.131 58.000 -0.423 0.000 1.071 45 F CB 0.561 39.410 39.000 -0.251 0.000 1.188 45 F HN 0.682 nan 8.300 nan 0.000 0.464 46 N N 7.997 126.097 118.700 -0.999 0.000 2.664 46 N HA 0.386 5.126 4.740 0.000 0.000 0.257 46 N C -3.092 171.884 175.510 -0.891 0.000 1.108 46 N CA -1.863 50.632 53.050 -0.924 0.000 0.822 46 N CB 1.505 39.602 38.487 -0.649 0.000 1.199 46 N HN 0.201 nan 8.380 nan 0.000 0.529 47 P HA 0.178 nan 4.420 nan 0.000 0.276 47 P C -1.060 175.905 177.300 -0.558 0.000 1.243 47 P CA 0.041 62.596 63.100 -0.909 0.000 0.768 47 P CB 0.609 31.388 31.700 -1.536 0.000 0.856 48 R N 3.185 123.524 120.500 -0.268 0.000 2.310 48 R HA 0.359 4.699 4.340 0.000 0.000 0.324 48 R C 0.304 176.421 176.300 -0.305 0.000 0.955 48 R CA -0.426 55.553 56.100 -0.201 0.000 0.830 48 R CB 0.619 30.819 30.300 -0.168 0.000 1.154 48 R HN 0.401 nan 8.270 nan 0.000 0.458 49 F N 0.966 120.901 119.950 -0.025 0.000 2.187 49 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 49 F C 1.027 176.742 175.800 -0.142 0.000 1.091 49 F CA 0.714 58.685 58.000 -0.049 0.000 1.308 49 F CB 0.286 39.340 39.000 0.090 0.000 1.030 49 F HN 0.441 nan 8.300 nan 0.000 0.487 50 N N 0.059 118.808 118.700 0.080 0.000 3.321 50 N HA 0.414 5.154 4.740 0.000 0.000 0.217 50 N C -1.741 173.735 175.510 -0.056 0.000 1.405 50 N CA 0.173 53.213 53.050 -0.017 0.000 0.799 50 N CB 0.432 38.927 38.487 0.012 0.000 1.619 50 N HN 0.129 nan 8.380 nan 0.000 0.648 51 A N 1.821 124.573 122.820 -0.114 0.000 2.574 51 A HA 0.623 4.943 4.320 0.000 0.000 0.297 51 A C -0.420 177.041 177.584 -0.204 0.000 1.062 51 A CA -0.468 51.424 52.037 -0.241 0.000 0.686 51 A CB 0.743 19.555 19.000 -0.314 0.000 1.285 51 A HN 0.655 nan 8.150 nan 0.000 0.403 52 H N 0.387 119.429 119.070 -0.047 0.000 2.820 52 H HA -0.243 4.313 4.556 -0.000 0.000 0.295 52 H C 1.494 176.785 175.328 -0.062 0.000 1.187 52 H CA 2.233 58.247 56.048 -0.057 0.000 1.144 52 H CB -1.402 28.311 29.762 -0.081 0.000 1.354 52 H HN 2.494 nan 8.280 nan 0.000 0.395 53 G N -0.758 108.046 108.800 0.007 0.000 2.268 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.240 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.240 53 G C -0.026 174.852 174.900 -0.036 0.000 1.010 53 G CA 0.285 45.380 45.100 -0.008 0.000 0.618 53 G HN 0.484 nan 8.290 nan 0.000 0.516 54 D N 0.687 121.059 120.400 -0.046 0.000 2.225 54 D HA 0.546 5.186 4.640 0.000 0.000 0.248 54 D C -0.032 176.186 176.300 -0.138 0.000 1.096 54 D CA 0.023 53.967 54.000 -0.094 0.000 0.863 54 D CB 2.123 42.865 40.800 -0.097 0.000 1.156 54 D HN 0.151 nan 8.370 nan 0.000 0.450 55 V N 3.100 122.909 119.914 -0.176 0.000 2.487 55 V HA 0.196 4.316 4.120 0.000 0.000 0.298 55 V C 0.346 176.208 176.094 -0.387 0.000 1.028 55 V CA -0.929 61.239 62.300 -0.220 0.000 0.860 55 V CB 1.111 32.847 31.823 -0.144 0.000 0.991 55 V HN 0.666 nan 8.190 nan 0.000 0.427 56 N N 2.611 120.914 118.700 -0.661 0.000 2.686 56 N HA -0.163 4.577 4.740 0.000 0.000 0.261 56 N C -0.263 174.531 175.510 -1.193 0.000 1.001 56 N CA 0.721 52.912 53.050 -1.432 0.000 0.764 56 N CB -0.349 37.537 38.487 -1.002 0.000 0.898 56 N HN 0.744 nan 8.380 nan 0.000 0.544 57 T N 0.644 114.737 114.554 -0.768 0.000 2.893 57 T HA 0.508 4.858 4.350 0.000 0.000 0.293 57 T C 0.182 174.826 174.700 -0.093 0.000 1.027 57 T CA -0.561 61.363 62.100 -0.292 0.000 0.988 57 T CB 1.953 70.686 68.868 -0.225 0.000 1.043 57 T HN 0.076 nan 8.240 nan 0.000 0.461 58 I N 2.729 123.287 120.570 -0.021 0.000 2.301 58 I HA 0.349 4.519 4.170 0.000 0.000 0.292 58 I C -0.402 175.578 176.117 -0.229 0.000 1.046 58 I CA -0.622 60.574 61.300 -0.174 0.000 1.282 58 I CB 0.925 38.826 38.000 -0.166 0.000 1.409 58 I HN 0.247 nan 8.210 nan 0.000 0.484 59 V N 6.234 125.974 119.914 -0.290 0.000 2.435 59 V HA 0.384 4.504 4.120 0.000 0.000 0.290 59 V C -0.235 175.705 176.094 -0.257 0.000 1.030 59 V CA -0.429 61.737 62.300 -0.223 0.000 0.881 59 V CB 1.532 33.243 31.823 -0.186 0.000 0.983 59 V HN 0.799 nan 8.190 nan 0.000 0.445 60 C N 4.597 123.794 119.300 -0.173 0.000 2.563 60 C HA 0.806 5.266 4.460 0.000 0.000 0.314 60 C C 0.139 175.020 174.990 -0.182 0.000 1.199 60 C CA -0.652 58.206 59.018 -0.267 0.000 1.564 60 C CB 1.458 28.927 27.740 -0.452 0.000 2.173 60 C HN 0.951 nan 8.230 nan 0.000 0.485 61 N N -0.149 118.460 118.700 -0.151 0.000 3.364 61 N HA 0.631 5.370 4.740 0.000 0.000 0.294 61 N C -1.050 174.677 175.510 0.361 0.000 1.562 61 N CA -0.164 53.015 53.050 0.214 0.000 0.862 61 N CB 2.038 40.654 38.487 0.216 0.000 1.691 61 N HN 0.845 nan 8.380 nan 0.000 0.572 62 S N -0.534 115.463 115.700 0.494 0.000 2.709 62 S HA 0.714 5.184 4.470 0.000 0.000 0.302 62 S C -1.073 173.721 174.600 0.323 0.000 1.127 62 S CA -0.714 57.726 58.200 0.401 0.000 0.905 62 S CB 2.474 65.888 63.200 0.356 0.000 1.151 62 S HN 0.521 nan 8.310 nan 0.000 0.510 63 K N 0.433 120.895 120.400 0.103 0.000 2.581 63 K HA 0.323 4.643 4.320 0.000 0.000 0.249 63 K C -2.426 174.119 176.600 -0.092 0.000 0.966 63 K CA -0.266 55.942 56.287 -0.132 0.000 0.811 63 K CB 1.656 33.849 32.500 -0.513 0.000 1.223 63 K HN 0.766 nan 8.250 nan 0.000 0.438 64 D N 2.499 122.848 120.400 -0.086 0.000 2.505 64 D HA 0.338 4.978 4.640 0.000 0.000 0.250 64 D C -0.249 175.995 176.300 -0.093 0.000 1.164 64 D CA 0.255 54.218 54.000 -0.061 0.000 0.870 64 D CB 1.592 42.384 40.800 -0.012 0.000 1.160 64 D HN 0.751 nan 8.370 nan 0.000 0.549 65 A N 2.948 125.706 122.820 -0.102 0.000 2.704 65 A HA -0.005 4.315 4.320 0.000 0.000 0.299 65 A C 1.463 178.964 177.584 -0.138 0.000 1.507 65 A CA 1.969 53.943 52.037 -0.106 0.000 0.776 65 A CB -1.935 17.023 19.000 -0.071 0.000 1.027 65 A HN 1.604 nan 8.150 nan 0.000 0.475 66 G N -2.997 105.678 108.800 -0.209 0.000 2.217 66 G HA2 0.226 4.186 3.960 0.000 0.000 0.246 66 G HA3 0.226 4.186 3.960 0.000 0.000 0.246 66 G C 0.656 175.360 174.900 -0.326 0.000 0.990 66 G CA 1.060 46.000 45.100 -0.266 0.000 0.627 66 G HN 2.532 nan 8.290 nan 0.000 0.522 67 A N -0.023 122.655 122.820 -0.236 0.000 2.260 67 A HA 0.626 4.946 4.320 0.000 0.000 0.314 67 A C 0.203 177.718 177.584 -0.115 0.000 1.257 67 A CA -0.448 51.495 52.037 -0.158 0.000 0.871 67 A CB 0.306 19.276 19.000 -0.052 0.000 1.166 67 A HN 0.535 nan 8.150 nan 0.000 0.522 68 W N 1.888 123.163 121.300 -0.041 0.000 2.160 68 W HA 0.366 5.026 4.660 -0.000 0.000 0.352 68 W C 1.105 177.624 176.519 -0.001 0.000 1.288 68 W CA 0.713 58.036 57.345 -0.037 0.000 1.279 68 W CB 0.812 30.232 29.460 -0.066 0.000 1.181 68 W HN 0.897 nan 8.180 nan 0.000 0.593 69 G N 0.089 109.105 108.800 0.359 0.000 2.940 69 G HA2 0.603 4.563 3.960 0.000 0.000 0.164 69 G HA3 0.603 4.563 3.960 0.000 0.000 0.164 69 G C -1.273 173.734 174.900 0.180 0.000 1.326 69 G CA -0.703 44.527 45.100 0.216 0.000 1.020 69 G HN 0.672 nan 8.290 nan 0.000 0.586 70 A N 0.105 123.015 122.820 0.150 0.000 2.302 70 A HA 0.516 4.836 4.320 0.000 0.000 0.295 70 A C 0.332 178.006 177.584 0.150 0.000 1.235 70 A CA -0.285 51.821 52.037 0.115 0.000 0.876 70 A CB -0.223 18.827 19.000 0.083 0.000 1.133 70 A HN 0.548 nan 8.150 nan 0.000 0.533 71 E N 1.178 121.431 120.200 0.089 0.000 2.436 71 E HA 0.147 4.497 4.350 0.000 0.000 0.262 71 E C 0.014 176.680 176.600 0.110 0.000 1.063 71 E CA 0.252 56.695 56.400 0.071 0.000 0.944 71 E CB 0.476 30.162 29.700 -0.023 0.000 0.950 71 E HN 0.719 nan 8.360 nan 0.000 0.444 72 Q N 2.035 121.912 119.800 0.128 0.000 2.305 72 Q HA 0.345 4.685 4.340 0.000 0.000 0.271 72 Q C -1.304 174.711 176.000 0.024 0.000 1.046 72 Q CA -0.710 55.176 55.803 0.139 0.000 0.798 72 Q CB 1.411 30.350 28.738 0.334 0.000 1.286 72 Q HN 0.387 nan 8.270 nan 0.000 0.435 73 R N 2.472 122.955 120.500 -0.027 0.000 2.562 73 R HA 0.448 4.788 4.340 0.000 0.000 0.298 73 R C -0.995 175.228 176.300 -0.128 0.000 0.961 73 R CA -0.804 55.244 56.100 -0.087 0.000 0.881 73 R CB 1.794 32.047 30.300 -0.077 0.000 1.159 73 R HN 0.613 nan 8.270 nan 0.000 0.450 74 E N 0.921 121.007 120.200 -0.190 0.000 2.238 74 E HA 0.128 4.478 4.350 0.000 0.000 0.267 74 E C -0.006 176.517 176.600 -0.128 0.000 0.887 74 E CA -0.399 55.859 56.400 -0.236 0.000 0.769 74 E CB 2.394 31.810 29.700 -0.474 0.000 1.187 74 E HN 0.440 nan 8.360 nan 0.000 0.416 75 S N 2.039 117.679 115.700 -0.099 0.000 2.345 75 S HA -0.025 4.445 4.470 0.000 0.000 0.219 75 S C 0.946 175.555 174.600 0.016 0.000 1.031 75 S CA 0.947 59.120 58.200 -0.044 0.000 0.984 75 S CB -0.053 63.124 63.200 -0.039 0.000 0.874 75 S HN 0.647 nan 8.310 nan 0.000 0.451 76 A N 0.908 123.725 122.820 -0.005 0.000 2.584 76 A HA 0.268 4.588 4.320 0.000 0.000 0.239 76 A C -0.372 177.289 177.584 0.127 0.000 1.043 76 A CA 0.498 52.554 52.037 0.032 0.000 0.756 76 A CB -0.501 18.502 19.000 0.005 0.000 0.963 76 A HN 0.631 nan 8.150 nan 0.000 0.511 77 F N 4.886 124.793 119.950 -0.073 0.000 2.766 77 F HA 0.387 4.914 4.527 0.000 0.000 0.355 77 F C -2.153 173.554 175.800 -0.156 0.000 1.434 77 F CA -1.679 56.295 58.000 -0.044 0.000 1.139 77 F CB 1.735 40.714 39.000 -0.035 0.000 1.816 77 F HN 0.432 nan 8.300 nan 0.000 0.600 78 P HA 0.087 nan 4.420 nan 0.000 0.269 78 P C -1.026 175.801 177.300 -0.789 0.000 1.601 78 P CA 0.644 63.416 63.100 -0.546 0.000 0.831 78 P CB -0.773 30.573 31.700 -0.591 0.000 1.688 79 F N -0.183 119.632 119.950 -0.225 0.000 2.507 79 F HA 0.445 4.972 4.527 -0.000 0.000 0.325 79 F C 0.630 176.618 175.800 0.313 0.000 1.116 79 F CA -0.826 57.137 58.000 -0.062 0.000 0.930 79 F CB 1.706 40.494 39.000 -0.352 0.000 1.146 79 F HN -0.246 nan 8.300 nan 0.000 0.447 80 Q N 3.299 123.408 119.800 0.515 0.000 2.337 80 Q HA 0.456 4.796 4.340 0.000 0.000 0.266 80 Q C -2.677 173.528 176.000 0.342 0.000 1.023 80 Q CA -2.195 53.858 55.803 0.418 0.000 0.829 80 Q CB 2.479 31.353 28.738 0.228 0.000 1.306 80 Q HN 0.249 nan 8.270 nan 0.000 0.449 81 P HA 0.139 nan 4.420 nan 0.000 0.275 81 P C 0.580 177.883 177.300 0.006 0.000 1.228 81 P CA 0.593 63.658 63.100 -0.058 0.000 0.786 81 P CB 0.613 32.228 31.700 -0.142 0.000 0.927 82 G N 0.384 109.166 108.800 -0.029 0.000 2.184 82 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 82 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 82 G C 0.458 175.367 174.900 0.016 0.000 0.975 82 G CA 0.386 45.479 45.100 -0.010 0.000 0.642 82 G HN 0.734 nan 8.290 nan 0.000 0.536 83 S N -1.524 114.209 115.700 0.054 0.000 2.718 83 S HA 0.726 5.196 4.470 0.000 0.000 0.300 83 S C 0.239 174.875 174.600 0.059 0.000 1.117 83 S CA -0.241 57.999 58.200 0.067 0.000 1.002 83 S CB 1.848 65.126 63.200 0.131 0.000 1.092 83 S HN 0.734 nan 8.310 nan 0.000 0.542 84 V N 3.571 123.510 119.914 0.042 0.000 2.407 84 V HA 0.473 4.593 4.120 0.000 0.000 0.278 84 V C 0.080 176.225 176.094 0.086 0.000 1.037 84 V CA -0.324 61.989 62.300 0.021 0.000 0.900 84 V CB 0.964 32.780 31.823 -0.011 0.000 0.983 84 V HN 0.705 nan 8.190 nan 0.000 0.459 85 V N 2.547 122.552 119.914 0.152 0.000 3.019 85 V HA 0.801 4.921 4.120 0.000 0.000 0.317 85 V C -0.559 175.652 176.094 0.195 0.000 1.094 85 V CA -0.751 61.685 62.300 0.227 0.000 1.000 85 V CB 2.032 34.108 31.823 0.423 0.000 1.060 85 V HN 0.872 nan 8.190 nan 0.000 0.443 86 E N 0.494 120.794 120.200 0.167 0.000 2.314 86 E HA 0.714 5.064 4.350 0.000 0.000 0.272 86 E C -1.230 175.437 176.600 0.112 0.000 0.884 86 E CA -0.701 55.770 56.400 0.118 0.000 0.753 86 E CB 2.537 32.268 29.700 0.051 0.000 1.213 86 E HN 1.123 nan 8.360 nan 0.000 0.432 90 S N 4.341 120.059 115.700 0.031 0.000 2.661 90 S HA 0.979 5.449 4.470 0.000 0.000 0.285 90 S C -0.956 173.776 174.600 0.220 0.000 1.138 90 S CA -0.650 57.617 58.200 0.112 0.000 0.855 90 S CB 2.846 66.069 63.200 0.037 0.000 1.136 90 S HN 0.788 nan 8.310 nan 0.000 0.484 91 F N -0.834 119.118 119.950 0.004 0.000 2.789 91 F HA 0.890 5.416 4.527 -0.000 0.000 0.319 91 F C -1.092 174.720 175.800 0.019 0.000 1.168 91 F CA -0.818 57.191 58.000 0.016 0.000 0.934 91 F CB 0.478 39.499 39.000 0.035 0.000 1.375 91 F HN 0.933 nan 8.300 nan 0.000 0.480 92 N N -1.391 117.358 118.700 0.082 0.000 3.439 92 N HA 0.252 4.992 4.740 0.000 0.000 0.313 92 N C -0.340 175.242 175.510 0.120 0.000 1.598 92 N CA -0.576 52.404 53.050 -0.116 0.000 0.830 92 N CB 0.636 39.067 38.487 -0.095 0.000 1.849 92 N HN 0.683 nan 8.380 nan 0.000 0.598 93 Q N -1.070 118.757 119.800 0.045 0.000 2.224 93 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 93 Q C 0.840 176.898 176.000 0.097 0.000 0.970 93 Q CA 2.184 58.043 55.803 0.094 0.000 0.865 93 Q CB -0.243 28.521 28.738 0.044 0.000 0.922 93 Q HN 0.875 nan 8.270 nan 0.000 0.445 94 T N -3.184 111.414 114.554 0.074 0.000 3.042 94 T HA 0.090 4.440 4.350 0.000 0.000 0.245 94 T C 0.149 174.885 174.700 0.059 0.000 1.029 94 T CA 0.282 62.415 62.100 0.054 0.000 1.120 94 T CB 0.302 69.188 68.868 0.029 0.000 0.917 94 T HN -0.020 nan 8.240 nan 0.000 0.467 95 D N -0.349 120.104 120.400 0.090 0.000 2.579 95 D HA 0.695 5.335 4.640 0.000 0.000 0.257 95 D C -1.707 174.694 176.300 0.168 0.000 1.176 95 D CA -0.633 53.428 54.000 0.101 0.000 0.914 95 D CB 1.878 42.724 40.800 0.076 0.000 1.431 95 D HN 0.058 nan 8.370 nan 0.000 0.454 96 L N 0.577 121.908 121.223 0.179 0.000 2.329 96 L HA 0.572 4.912 4.340 0.000 0.000 0.279 96 L C -0.302 176.617 176.870 0.082 0.000 1.014 96 L CA -0.298 54.646 54.840 0.173 0.000 0.814 96 L CB 2.090 44.260 42.059 0.185 0.000 1.257 96 L HN 0.308 nan 8.230 nan 0.000 0.424 97 T N 3.801 118.364 114.554 0.016 0.000 2.797 97 T HA 0.681 5.031 4.350 0.000 0.000 0.279 97 T C -0.563 174.019 174.700 -0.196 0.000 0.991 97 T CA -0.244 61.811 62.100 -0.075 0.000 0.979 97 T CB 0.940 69.786 68.868 -0.038 0.000 0.943 97 T HN 0.114 nan 8.240 nan 0.000 0.444 98 I N 3.290 123.614 120.570 -0.409 0.000 2.382 98 I HA 0.384 4.554 4.170 0.000 0.000 0.286 98 I C 0.035 175.889 176.117 -0.438 0.000 1.002 98 I CA -0.695 60.266 61.300 -0.565 0.000 1.135 98 I CB 1.447 38.857 38.000 -0.983 0.000 1.288 98 I HN 0.343 nan 8.210 nan 0.000 0.448 99 K N 6.588 126.831 120.400 -0.261 0.000 2.240 99 K HA 0.730 5.050 4.320 0.000 0.000 0.271 99 K C -0.905 175.640 176.600 -0.092 0.000 1.018 99 K CA -0.438 55.767 56.287 -0.137 0.000 0.874 99 K CB 1.310 33.758 32.500 -0.086 0.000 1.098 99 K HN 0.429 nan 8.250 nan 0.000 0.458 100 L N 3.616 124.822 121.223 -0.028 0.000 2.365 100 L HA 0.460 4.800 4.340 0.000 0.000 0.267 100 L C -1.622 175.225 176.870 -0.037 0.000 1.033 100 L CA -2.254 52.585 54.840 -0.002 0.000 0.802 100 L CB 0.532 42.592 42.059 0.002 0.000 1.267 100 L HN 0.349 nan 8.230 nan 0.000 0.457 101 P HA -0.207 nan 4.420 nan 0.000 0.215 101 P C 0.537 177.797 177.300 -0.067 0.000 1.163 101 P CA 1.486 64.544 63.100 -0.069 0.000 0.894 101 P CB -0.138 31.500 31.700 -0.103 0.000 0.791 102 D N -1.853 118.488 120.400 -0.099 0.000 2.368 102 D HA 0.014 4.654 4.640 0.000 0.000 0.250 102 D C 1.439 177.720 176.300 -0.032 0.000 1.142 102 D CA 0.974 54.935 54.000 -0.064 0.000 0.925 102 D CB -0.922 39.831 40.800 -0.078 0.000 0.896 102 D HN 0.341 nan 8.370 nan 0.000 0.525 103 G N -0.647 108.138 108.800 -0.026 0.000 2.729 103 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 103 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 103 G C 0.696 175.598 174.900 0.003 0.000 1.252 103 G CA 0.547 45.642 45.100 -0.010 0.000 0.751 103 G HN 0.925 nan 8.290 nan 0.000 0.527 104 Y N 1.731 122.038 120.300 0.011 0.000 3.202 104 Y HA 0.311 4.861 4.550 0.000 0.000 0.360 104 Y C 0.612 176.570 175.900 0.096 0.000 1.233 104 Y CA 1.948 60.081 58.100 0.055 0.000 1.577 104 Y CB -0.417 38.080 38.460 0.061 0.000 1.129 104 Y HN 1.450 nan 8.280 nan 0.000 0.617 105 E N 3.798 124.087 120.200 0.147 0.000 2.352 105 E HA 0.708 5.058 4.350 0.000 0.000 0.280 105 E C -1.303 175.446 176.600 0.249 0.000 0.930 105 E CA -0.495 55.977 56.400 0.121 0.000 0.765 105 E CB 1.745 31.463 29.700 0.031 0.000 1.219 105 E HN 1.231 nan 8.360 nan 0.000 0.434 106 F N 0.391 120.374 119.950 0.056 0.000 2.726 106 F HA 0.676 5.203 4.527 0.000 0.000 0.324 106 F C -0.905 174.954 175.800 0.098 0.000 1.140 106 F CA -1.227 56.819 58.000 0.077 0.000 0.964 106 F CB 0.954 40.014 39.000 0.100 0.000 1.399 106 F HN 0.228 nan 8.300 nan 0.000 0.491 107 K N 0.349 120.956 120.400 0.345 0.000 2.238 107 K HA 0.656 4.976 4.320 0.000 0.000 0.239 107 K C -2.062 174.800 176.600 0.437 0.000 0.987 107 K CA -0.671 55.761 56.287 0.242 0.000 0.857 107 K CB 2.665 35.258 32.500 0.156 0.000 1.154 107 K HN 0.697 nan 8.250 nan 0.000 0.439 108 F N 2.192 122.234 119.950 0.153 0.000 2.596 108 F HA 0.323 4.850 4.527 0.000 0.000 0.311 108 F C -2.637 173.232 175.800 0.115 0.000 1.116 108 F CA -2.141 55.960 58.000 0.168 0.000 0.957 108 F CB 1.980 41.102 39.000 0.205 0.000 1.250 108 F HN 0.281 nan 8.300 nan 0.000 0.444 109 P HA 0.087 nan 4.420 nan 0.000 0.275 109 P C -0.966 176.194 177.300 -0.233 0.000 1.227 109 P CA -0.209 62.686 63.100 -0.342 0.000 0.781 109 P CB 0.774 32.248 31.700 -0.377 0.000 0.906 110 N N 2.910 121.587 118.700 -0.038 0.000 2.739 110 N HA 0.043 4.783 4.740 0.000 0.000 0.266 110 N C 1.125 176.642 175.510 0.011 0.000 1.168 110 N CA 0.025 53.101 53.050 0.044 0.000 1.055 110 N CB -0.225 38.331 38.487 0.115 0.000 1.393 110 N HN 0.230 nan 8.380 nan 0.000 0.514 111 R N 1.598 122.095 120.500 -0.006 0.000 2.081 111 R HA -0.028 4.312 4.340 0.000 0.000 0.235 111 R C 1.422 177.741 176.300 0.030 0.000 1.131 111 R CA 1.238 57.340 56.100 0.003 0.000 0.960 111 R CB 0.038 30.345 30.300 0.012 0.000 0.856 111 R HN 0.471 nan 8.270 nan 0.000 0.436 112 L N 0.266 121.519 121.223 0.049 0.000 2.554 112 L HA 0.101 4.441 4.340 0.000 0.000 0.226 112 L C -0.279 176.618 176.870 0.044 0.000 1.137 112 L CA 0.160 55.023 54.840 0.039 0.000 0.863 112 L CB -0.634 41.446 42.059 0.035 0.000 0.985 112 L HN 0.315 nan 8.230 nan 0.000 0.451 113 N N 0.255 118.990 118.700 0.058 0.000 2.740 113 N HA -0.171 4.569 4.740 0.000 0.000 0.248 113 N C -0.296 175.270 175.510 0.094 0.000 1.062 113 N CA 0.006 53.102 53.050 0.076 0.000 0.704 113 N CB -1.296 37.224 38.487 0.055 0.000 0.968 113 N HN 0.264 nan 8.380 nan 0.000 0.547 114 L N 0.376 121.659 121.223 0.101 0.000 2.439 114 L HA 0.067 4.407 4.340 0.000 0.000 0.269 114 L C 1.458 178.476 176.870 0.247 0.000 1.179 114 L CA 0.530 55.435 54.840 0.108 0.000 0.828 114 L CB 0.744 42.814 42.059 0.019 0.000 1.106 114 L HN 0.311 nan 8.230 nan 0.000 0.467 115 E N 1.209 121.554 120.200 0.242 0.000 2.489 115 E HA 0.271 4.621 4.350 0.000 0.000 0.204 115 E C -0.386 176.452 176.600 0.397 0.000 1.006 115 E CA -0.151 56.427 56.400 0.297 0.000 0.936 115 E CB 1.010 30.795 29.700 0.141 0.000 1.002 115 E HN 0.663 nan 8.360 nan 0.000 0.488 116 A N 0.912 123.950 122.820 0.363 0.000 2.520 116 A HA 0.554 4.874 4.320 0.000 0.000 0.298 116 A C -1.257 176.415 177.584 0.147 0.000 1.051 116 A CA -0.612 51.632 52.037 0.345 0.000 0.690 116 A CB 1.130 20.236 19.000 0.177 0.000 1.281 116 A HN 0.081 nan 8.150 nan 0.000 0.402 117 I N 2.735 123.354 120.570 0.082 0.000 2.330 117 I HA 0.250 4.420 4.170 0.000 0.000 0.289 117 I C 0.070 176.225 176.117 0.063 0.000 1.001 117 I CA -0.505 60.766 61.300 -0.047 0.000 1.193 117 I CB 1.604 39.477 38.000 -0.212 0.000 1.345 117 I HN 0.731 nan 8.210 nan 0.000 0.461 118 N N 4.614 123.364 118.700 0.084 0.000 2.254 118 N HA 0.031 4.771 4.740 0.000 0.000 0.190 118 N C -0.663 174.947 175.510 0.167 0.000 1.107 118 N CA 0.330 53.448 53.050 0.113 0.000 0.869 118 N CB 0.932 39.479 38.487 0.099 0.000 0.983 118 N HN 0.502 nan 8.380 nan 0.000 0.487 119 Y N 0.786 121.102 120.300 0.027 0.000 2.442 119 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 119 Y C -1.442 174.485 175.900 0.045 0.000 0.976 119 Y CA -1.184 56.937 58.100 0.035 0.000 1.040 119 Y CB 1.247 39.719 38.460 0.020 0.000 1.228 119 Y HN -0.146 nan 8.280 nan 0.000 0.451 120 L N 4.797 125.697 121.223 -0.538 0.000 2.455 120 L HA 0.845 5.185 4.340 0.000 0.000 0.264 120 L C -1.641 174.937 176.870 -0.486 0.000 0.968 120 L CA -0.024 54.622 54.840 -0.323 0.000 0.827 120 L CB 2.349 44.342 42.059 -0.110 0.000 1.317 120 L HN 0.609 nan 8.230 nan 0.000 0.407 121 S N 2.853 118.412 115.700 -0.235 0.000 2.595 121 S HA 1.008 5.478 4.470 0.000 0.000 0.281 121 S C -1.049 173.574 174.600 0.038 0.000 1.117 121 S CA -0.352 57.781 58.200 -0.113 0.000 0.873 121 S CB 1.849 65.083 63.200 0.056 0.000 1.108 121 S HN 1.047 nan 8.310 nan 0.000 0.477 122 A N 0.593 123.464 122.820 0.084 0.000 2.459 122 A HA 0.938 5.258 4.320 0.000 0.000 0.296 122 A C -0.213 177.478 177.584 0.178 0.000 1.039 122 A CA -0.372 51.758 52.037 0.156 0.000 0.698 122 A CB 1.435 20.546 19.000 0.184 0.000 1.261 122 A HN 1.310 nan 8.150 nan 0.000 0.405 123 G N -0.316 108.611 108.800 0.212 0.000 2.682 123 G HA2 0.937 4.897 3.960 0.000 0.000 0.290 123 G HA3 0.937 4.897 3.960 0.000 0.000 0.290 123 G C 0.164 175.201 174.900 0.228 0.000 1.425 123 G CA 0.243 45.461 45.100 0.198 0.000 0.807 123 G HN 2.518 nan 8.290 nan 0.000 0.482 124 G N -0.306 108.607 108.800 0.190 0.000 2.482 124 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 124 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 124 G C -0.602 174.413 174.900 0.192 0.000 1.271 124 G CA 0.160 45.375 45.100 0.191 0.000 0.944 124 G HN 0.834 nan 8.290 nan 0.000 0.568 125 D N 0.860 121.383 120.400 0.205 0.000 2.994 125 D HA 0.482 5.122 4.640 0.000 0.000 0.240 125 D C -0.486 175.927 176.300 0.189 0.000 1.195 125 D CA 0.664 54.745 54.000 0.136 0.000 0.957 125 D CB -0.093 40.744 40.800 0.062 0.000 1.105 125 D HN 0.346 nan 8.370 nan 0.000 0.477 126 F N 1.579 121.509 119.950 -0.033 0.000 2.588 126 F HA 0.288 4.815 4.527 0.000 0.000 0.314 126 F C -1.261 174.472 175.800 -0.111 0.000 1.134 126 F CA -1.244 56.663 58.000 -0.155 0.000 0.961 126 F CB 1.489 40.325 39.000 -0.273 0.000 1.239 126 F HN -0.221 nan 8.300 nan 0.000 0.448 127 K N 6.210 126.331 120.400 -0.464 0.000 2.323 127 K HA 0.694 5.014 4.320 0.000 0.000 0.259 127 K C -1.135 175.115 176.600 -0.584 0.000 0.947 127 K CA -0.649 55.423 56.287 -0.359 0.000 0.819 127 K CB 1.952 34.323 32.500 -0.215 0.000 1.109 127 K HN 0.532 nan 8.250 nan 0.000 0.429 128 I N 3.084 123.412 120.570 -0.402 0.000 2.598 128 I HA 0.037 4.207 4.170 0.000 0.000 0.284 128 I C 0.412 176.388 176.117 -0.236 0.000 1.140 128 I CA -0.045 61.059 61.300 -0.327 0.000 1.420 128 I CB 0.124 38.050 38.000 -0.123 0.000 1.387 128 I HN 0.477 nan 8.210 nan 0.000 0.553 132 A N 4.339 126.954 122.820 -0.341 0.000 2.454 132 A HA 1.014 5.334 4.320 0.000 0.000 0.302 132 A C -1.570 175.660 177.584 -0.590 0.000 1.079 132 A CA -0.483 51.387 52.037 -0.278 0.000 0.731 132 A CB 1.575 20.513 19.000 -0.103 0.000 1.299 132 A HN 0.703 nan 8.150 nan 0.000 0.413 133 F N 1.152 121.108 119.950 0.010 0.000 2.382 133 F HA 0.473 5.000 4.527 -0.000 0.000 0.361 133 F C 0.539 176.345 175.800 0.011 0.000 1.109 133 F CA -0.034 57.975 58.000 0.015 0.000 1.031 133 F CB 1.624 40.635 39.000 0.018 0.000 1.234 133 F HN 0.656 nan 8.300 nan 0.000 0.445 134 E N 0.000 120.267 120.200 0.112 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.446 56.400 0.076 0.000 0.976 134 E CB 0.000 29.717 29.700 0.028 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440