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 2f0x_1_H DATA FIRST_RESID 5 DATA SEQUENCE TQSLREVIKA XTKARNFERV LGKITLVSAA PGKVICEXKV EEEHTNAIGT DATA SEQUENCE LHGGLTATLV DNISTXALLC TERGAPGVSV DXNITYXSPA KLGEDIVITA DATA SEQUENCE HVLKQGKTLA FTSVDLTNKA TGKLIAQGRH TKHL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.004 0.000 1.109 5 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 5 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 6 Q N 1.272 121.070 119.800 -0.003 0.000 2.204 6 Q HA 0.494 4.834 4.340 -0.000 0.000 0.198 6 Q C 2.500 178.498 176.000 -0.003 0.000 0.946 6 Q CA 1.868 57.669 55.803 -0.003 0.000 0.859 6 Q CB -1.232 27.505 28.738 -0.002 0.000 0.946 6 Q HN 0.694 nan 8.270 nan 0.000 0.474 7 S N 0.362 116.061 115.700 -0.002 0.000 2.368 7 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 7 S C 2.045 176.643 174.600 -0.003 0.000 1.029 7 S CA 1.659 59.857 58.200 -0.003 0.000 0.988 7 S CB -0.256 62.943 63.200 -0.002 0.000 0.838 7 S HN 0.451 nan 8.310 nan 0.000 0.462 8 L N 1.190 122.411 121.223 -0.004 0.000 2.156 8 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 8 L C 2.315 179.181 176.870 -0.007 0.000 1.095 8 L CA 1.552 56.389 54.840 -0.006 0.000 0.770 8 L CB -0.494 41.561 42.059 -0.007 0.000 0.914 8 L HN 0.472 nan 8.230 nan 0.000 0.439 9 R N -0.504 119.992 120.500 -0.007 0.000 2.096 9 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 9 R C 2.043 178.339 176.300 -0.006 0.000 1.127 9 R CA 1.650 57.746 56.100 -0.007 0.000 0.968 9 R CB -0.102 30.195 30.300 -0.006 0.000 0.861 9 R HN 0.507 nan 8.270 nan 0.000 0.440 10 E N -0.331 119.866 120.200 -0.005 0.000 2.072 10 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 10 E C 1.999 178.596 176.600 -0.005 0.000 0.982 10 E CA 1.342 57.740 56.400 -0.005 0.000 0.803 10 E CB 0.134 29.832 29.700 -0.003 0.000 0.755 10 E HN 0.170 nan 8.360 nan 0.000 0.453 11 V N 1.797 121.708 119.914 -0.005 0.000 2.255 11 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 11 V C 2.313 178.403 176.094 -0.007 0.000 1.051 11 V CA 1.566 63.863 62.300 -0.005 0.000 1.018 11 V CB -0.490 31.330 31.823 -0.004 0.000 0.641 11 V HN 0.247 nan 8.190 nan 0.000 0.445 12 I N 0.560 121.124 120.570 -0.009 0.000 2.069 12 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 12 I C 2.988 179.097 176.117 -0.012 0.000 1.053 12 I CA 2.462 63.755 61.300 -0.012 0.000 1.311 12 I CB -0.839 37.153 38.000 -0.015 0.000 1.030 12 I HN 0.367 nan 8.210 nan 0.000 0.398 13 K N 0.867 121.261 120.400 -0.010 0.000 2.207 13 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 13 K C 1.266 177.861 176.600 -0.008 0.000 1.046 13 K CA 1.688 57.970 56.287 -0.009 0.000 0.929 13 K CB -1.606 30.890 32.500 -0.006 0.000 0.720 13 K HN 0.570 nan 8.250 nan 0.000 0.463 17 K N 0.491 120.883 120.400 -0.013 0.000 2.474 17 K HA 0.895 5.215 4.320 -0.000 0.000 0.202 17 K C 1.268 177.862 176.600 -0.009 0.000 1.248 17 K CA 1.116 57.396 56.287 -0.010 0.000 0.946 17 K CB -0.188 32.308 32.500 -0.007 0.000 1.102 17 K HN 1.477 nan 8.250 nan 0.000 0.541 18 A N 1.060 123.875 122.820 -0.010 0.000 2.587 18 A HA 0.411 4.731 4.320 -0.000 0.000 0.233 18 A C 1.807 179.389 177.584 -0.004 0.000 1.049 18 A CA 0.717 52.752 52.037 -0.005 0.000 0.754 18 A CB -0.008 18.989 19.000 -0.004 0.000 0.977 18 A HN 0.984 nan 8.150 nan 0.000 0.509 19 R N 2.484 122.987 120.500 0.006 0.000 2.140 19 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 19 R C 0.950 177.267 176.300 0.028 0.000 1.059 19 R CA 1.476 57.583 56.100 0.012 0.000 1.000 19 R CB -1.464 28.845 30.300 0.014 0.000 0.910 19 R HN 1.075 nan 8.270 nan 0.000 0.455 20 N N -1.035 117.688 118.700 0.039 0.000 2.240 20 N HA 0.024 4.764 4.740 -0.000 0.000 0.250 20 N C 0.566 176.140 175.510 0.107 0.000 1.316 20 N CA -0.058 53.040 53.050 0.079 0.000 0.894 20 N CB -0.290 38.243 38.487 0.077 0.000 1.101 20 N HN 0.082 nan 8.380 nan 0.000 0.491 21 F N -0.099 119.846 119.950 -0.007 0.000 2.333 21 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 21 F C 1.782 177.575 175.800 -0.011 0.000 1.083 21 F CA 1.144 59.138 58.000 -0.010 0.000 1.395 21 F CB -0.187 38.805 39.000 -0.013 0.000 1.056 21 F HN 0.430 nan 8.300 nan 0.000 0.529 22 E N 0.613 120.831 120.200 0.030 0.000 2.331 22 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 22 E C 2.221 178.749 176.600 -0.120 0.000 1.008 22 E CA 1.064 57.440 56.400 -0.040 0.000 0.843 22 E CB -0.627 29.077 29.700 0.006 0.000 0.761 22 E HN 0.620 nan 8.360 nan 0.000 0.507 23 R N 1.386 121.807 120.500 -0.132 0.000 2.127 23 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 23 R C 2.146 178.345 176.300 -0.169 0.000 1.134 23 R CA 1.696 57.724 56.100 -0.121 0.000 0.975 23 R CB -0.928 29.317 30.300 -0.093 0.000 0.865 23 R HN 0.191 nan 8.270 nan 0.000 0.447 24 V N -1.038 118.682 119.914 -0.322 0.000 3.241 24 V HA 0.010 4.130 4.120 -0.000 0.000 0.269 24 V C 1.631 177.608 176.094 -0.194 0.000 1.151 24 V CA 1.138 63.256 62.300 -0.302 0.000 1.158 24 V CB -0.391 31.090 31.823 -0.571 0.000 0.764 24 V HN 0.293 nan 8.190 nan 0.000 0.508 25 L N 0.478 121.601 121.223 -0.166 0.000 2.664 25 L HA 0.406 4.746 4.340 -0.000 0.000 0.233 25 L C 2.547 179.376 176.870 -0.069 0.000 1.113 25 L CA 0.549 55.313 54.840 -0.127 0.000 0.896 25 L CB -0.551 41.443 42.059 -0.108 0.000 1.163 25 L HN 0.400 nan 8.230 nan 0.000 0.497 26 G N 0.738 109.510 108.800 -0.046 0.000 2.581 26 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.223 26 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.223 26 G C 1.537 176.439 174.900 0.005 0.000 1.094 26 G CA 0.769 45.858 45.100 -0.019 0.000 0.736 26 G HN 0.145 nan 8.290 nan 0.000 0.588 27 K N 0.261 120.683 120.400 0.036 0.000 2.404 27 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 27 K C 1.193 177.810 176.600 0.028 0.000 1.023 27 K CA -0.303 56.023 56.287 0.065 0.000 1.094 27 K CB -0.099 32.519 32.500 0.197 0.000 0.841 27 K HN 0.666 nan 8.250 nan 0.000 0.523 28 I N -0.660 119.901 120.570 -0.016 0.000 2.612 28 I HA 0.248 4.418 4.170 -0.000 0.000 0.295 28 I C 0.121 176.228 176.117 -0.017 0.000 1.011 28 I CA -0.577 60.706 61.300 -0.029 0.000 1.326 28 I CB 1.293 39.259 38.000 -0.055 0.000 1.427 28 I HN -0.131 nan 8.210 nan 0.000 0.537 29 T N 3.452 117.997 114.554 -0.015 0.000 2.908 29 T HA 0.609 4.959 4.350 -0.000 0.000 0.290 29 T C -0.631 174.060 174.700 -0.016 0.000 1.034 29 T CA -0.836 61.257 62.100 -0.011 0.000 1.010 29 T CB 1.923 70.788 68.868 -0.005 0.000 1.068 29 T HN 0.624 nan 8.240 nan 0.000 0.481 30 L N 2.741 123.956 121.223 -0.014 0.000 2.307 30 L HA 0.610 4.950 4.340 -0.000 0.000 0.282 30 L C 0.451 177.314 176.870 -0.012 0.000 1.051 30 L CA -0.113 54.718 54.840 -0.015 0.000 0.804 30 L CB 1.351 43.402 42.059 -0.013 0.000 1.197 30 L HN 0.720 nan 8.230 nan 0.000 0.431 31 V N 1.719 121.625 119.914 -0.014 0.000 2.721 31 V HA 0.354 4.474 4.120 -0.000 0.000 0.236 31 V C 0.383 176.472 176.094 -0.009 0.000 1.116 31 V CA 0.941 63.234 62.300 -0.010 0.000 1.148 31 V CB 0.508 32.325 31.823 -0.011 0.000 0.886 31 V HN 0.880 nan 8.190 nan 0.000 0.490 32 S N -0.594 115.099 115.700 -0.012 0.000 2.556 32 S HA 0.858 5.328 4.470 -0.000 0.000 0.271 32 S C -0.904 173.689 174.600 -0.011 0.000 1.135 32 S CA -0.101 58.094 58.200 -0.008 0.000 0.858 32 S CB 2.319 65.517 63.200 -0.004 0.000 1.114 32 S HN 0.823 nan 8.310 nan 0.000 0.468 33 A N 0.737 123.554 122.820 -0.006 0.000 2.375 33 A HA 0.973 5.293 4.320 -0.000 0.000 0.295 33 A C -0.263 177.321 177.584 0.001 0.000 1.066 33 A CA -0.339 51.695 52.037 -0.005 0.000 0.722 33 A CB 1.007 20.003 19.000 -0.005 0.000 1.206 33 A HN 1.956 nan 8.150 nan 0.000 0.435 34 A N 2.736 125.559 122.820 0.005 0.000 2.569 34 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 34 A C -3.115 174.478 177.584 0.016 0.000 1.136 34 A CA -1.860 50.184 52.037 0.012 0.000 0.710 34 A CB 0.829 19.839 19.000 0.017 0.000 1.303 34 A HN 0.490 nan 8.150 nan 0.000 0.413 35 P HA 0.254 nan 4.420 nan 0.000 0.258 35 P C 0.915 178.235 177.300 0.033 0.000 1.187 35 P CA 2.266 65.379 63.100 0.022 0.000 0.767 35 P CB 0.277 31.990 31.700 0.021 0.000 0.770 36 G N 2.291 111.111 108.800 0.033 0.000 2.166 36 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 36 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 36 G C 0.124 175.060 174.900 0.060 0.000 0.986 36 G CA 0.421 45.550 45.100 0.049 0.000 0.683 36 G HN 0.673 nan 8.290 nan 0.000 0.527 37 K N -0.456 119.966 120.400 0.036 0.000 2.581 37 K HA 0.610 4.930 4.320 -0.000 0.000 0.249 37 K C -1.112 175.475 176.600 -0.022 0.000 0.966 37 K CA -0.735 55.560 56.287 0.014 0.000 0.811 37 K CB 2.160 34.694 32.500 0.057 0.000 1.223 37 K HN 0.125 nan 8.250 nan 0.000 0.438 38 V N 5.793 125.669 119.914 -0.064 0.000 2.638 38 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 38 V C -0.577 175.466 176.094 -0.085 0.000 1.052 38 V CA -0.766 61.500 62.300 -0.057 0.000 0.885 38 V CB 1.829 33.627 31.823 -0.043 0.000 0.999 38 V HN 0.686 nan 8.190 nan 0.000 0.424 39 I N 3.693 124.228 120.570 -0.059 0.000 2.406 39 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 39 I C -0.578 175.514 176.117 -0.042 0.000 0.999 39 I CA -0.210 61.055 61.300 -0.059 0.000 1.124 39 I CB 1.802 39.778 38.000 -0.041 0.000 1.289 39 I HN 0.536 nan 8.210 nan 0.000 0.441 40 C N 4.286 123.560 119.300 -0.044 0.000 2.971 40 C HA 0.613 5.073 4.460 -0.000 0.000 0.310 40 C C -0.037 174.934 174.990 -0.031 0.000 1.285 40 C CA -0.533 58.464 59.018 -0.035 0.000 1.593 40 C CB 2.302 30.017 27.740 -0.041 0.000 2.076 40 C HN 0.750 nan 8.230 nan 0.000 0.472 44 V N 5.184 125.181 119.914 0.139 0.000 2.400 44 V HA 0.013 4.133 4.120 -0.000 0.000 0.263 44 V C 0.683 176.841 176.094 0.106 0.000 1.026 44 V CA 0.368 62.789 62.300 0.201 0.000 1.077 44 V CB 0.009 31.904 31.823 0.120 0.000 1.054 44 V HN 0.604 nan 8.190 nan 0.000 0.477 45 E N 3.286 123.495 120.200 0.016 0.000 2.790 45 E HA 0.197 4.547 4.350 -0.000 0.000 0.256 45 E C 1.120 177.622 176.600 -0.163 0.000 1.246 45 E CA -0.554 55.744 56.400 -0.170 0.000 1.041 45 E CB 0.927 30.409 29.700 -0.364 0.000 1.272 45 E HN 0.660 nan 8.360 nan 0.000 0.603 46 E N 0.603 120.715 120.200 -0.148 0.000 2.152 46 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 46 E C 1.528 178.069 176.600 -0.098 0.000 0.983 46 E CA 0.987 57.337 56.400 -0.084 0.000 0.818 46 E CB 0.105 29.769 29.700 -0.060 0.000 0.758 46 E HN 0.515 nan 8.360 nan 0.000 0.467 47 E N -0.690 119.385 120.200 -0.208 0.000 2.401 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 47 E C 0.875 177.454 176.600 -0.035 0.000 1.023 47 E CA 1.296 57.598 56.400 -0.163 0.000 0.859 47 E CB -0.319 29.243 29.700 -0.229 0.000 0.780 47 E HN 0.569 nan 8.360 nan 0.000 0.523 48 H N 0.467 119.538 119.070 0.001 0.000 2.652 48 H HA 0.130 4.686 4.556 -0.000 0.000 0.274 48 H C 0.343 175.706 175.328 0.059 0.000 1.021 48 H CA 0.100 56.157 56.048 0.016 0.000 1.187 48 H CB 0.711 30.480 29.762 0.011 0.000 1.505 48 H HN 0.191 nan 8.280 nan 0.000 0.530 49 T N -0.611 114.035 114.554 0.153 0.000 2.912 49 T HA 0.201 4.550 4.350 -0.000 0.000 0.280 49 T C 0.704 175.509 174.700 0.176 0.000 0.989 49 T CA -1.023 61.158 62.100 0.136 0.000 0.995 49 T CB 2.024 70.936 68.868 0.073 0.000 1.077 49 T HN 0.262 nan 8.240 nan 0.000 0.531 50 N N 0.680 119.458 118.700 0.129 0.000 2.577 50 N HA 0.488 5.228 4.740 -0.000 0.000 0.296 50 N C 1.502 177.048 175.510 0.060 0.000 1.357 50 N CA -0.242 52.873 53.050 0.109 0.000 0.896 50 N CB -0.610 37.786 38.487 -0.152 0.000 1.102 50 N HN 0.709 nan 8.380 nan 0.000 0.506 51 A N -0.570 122.255 122.820 0.009 0.000 1.975 51 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 51 A C 1.799 179.381 177.584 -0.004 0.000 1.170 51 A CA 0.917 52.959 52.037 0.009 0.000 0.656 51 A CB -0.995 18.003 19.000 -0.003 0.000 0.821 51 A HN 0.661 nan 8.150 nan 0.000 0.449 52 I N -4.233 116.325 120.570 -0.020 0.000 3.806 52 I HA 0.491 4.661 4.170 -0.000 0.000 0.321 52 I C 1.102 177.215 176.117 -0.007 0.000 1.315 52 I CA 0.436 61.726 61.300 -0.017 0.000 1.148 52 I CB -0.318 37.665 38.000 -0.029 0.000 1.028 52 I HN 0.287 nan 8.210 nan 0.000 0.415 53 G N 1.775 110.577 108.800 0.004 0.000 2.184 53 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 53 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 53 G C 0.349 175.260 174.900 0.019 0.000 0.975 53 G CA 0.588 45.696 45.100 0.012 0.000 0.642 53 G HN 0.735 nan 8.290 nan 0.000 0.536 54 T N -1.920 112.642 114.554 0.013 0.000 2.936 54 T HA 0.696 5.046 4.350 -0.000 0.000 0.282 54 T C 0.436 175.163 174.700 0.046 0.000 1.003 54 T CA -0.427 61.686 62.100 0.022 0.000 1.005 54 T CB 2.108 70.978 68.868 0.004 0.000 1.097 54 T HN 1.159 nan 8.240 nan 0.000 0.532 55 L N 2.296 123.559 121.223 0.066 0.000 2.628 55 L HA 0.158 4.498 4.340 -0.000 0.000 0.274 55 L C 0.377 177.313 176.870 0.110 0.000 1.209 55 L CA 0.369 55.272 54.840 0.104 0.000 0.930 55 L CB -1.019 41.098 42.059 0.097 0.000 1.183 55 L HN 0.871 nan 8.230 nan 0.000 0.492 56 H N 3.441 122.542 119.070 0.052 0.000 2.928 56 H HA 0.184 4.740 4.556 0.000 0.000 0.338 56 H C 1.326 176.682 175.328 0.045 0.000 1.047 56 H CA 0.864 56.932 56.048 0.034 0.000 1.435 56 H CB 1.204 30.995 29.762 0.049 0.000 1.428 56 H HN 0.865 nan 8.280 nan 0.000 0.590 57 G N 2.841 111.650 108.800 0.015 0.000 2.450 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 57 G C 1.657 176.760 174.900 0.338 0.000 1.130 57 G CA 0.547 45.696 45.100 0.082 0.000 0.760 57 G HN 0.758 nan 8.290 nan 0.000 0.557 58 G N 0.306 109.427 108.800 0.535 0.000 2.448 58 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 58 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 58 G C 1.630 176.647 174.900 0.194 0.000 1.135 58 G CA 0.822 46.093 45.100 0.286 0.000 0.784 58 G HN 0.388 nan 8.290 nan 0.000 0.543 59 L N 0.750 122.082 121.223 0.182 0.000 2.131 59 L HA 0.150 4.490 4.340 -0.000 0.000 0.206 59 L C 2.771 179.691 176.870 0.084 0.000 1.087 59 L CA 1.968 56.863 54.840 0.091 0.000 0.767 59 L CB -0.856 41.234 42.059 0.053 0.000 0.917 59 L HN 0.104 nan 8.230 nan 0.000 0.441 60 T N 0.056 114.698 114.554 0.147 0.000 2.708 60 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 60 T C 1.908 176.651 174.700 0.072 0.000 1.037 60 T CA 1.471 63.642 62.100 0.118 0.000 1.146 60 T CB -0.498 68.513 68.868 0.239 0.000 0.865 60 T HN 0.504 nan 8.240 nan 0.000 0.435 61 A N 1.050 123.944 122.820 0.123 0.000 1.978 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 61 A C 2.517 180.115 177.584 0.023 0.000 1.170 61 A CA 2.058 54.135 52.037 0.066 0.000 0.636 61 A CB -1.106 17.962 19.000 0.115 0.000 0.810 61 A HN 0.486 nan 8.150 nan 0.000 0.448 62 T N 0.135 114.729 114.554 0.067 0.000 2.857 62 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 62 T C 1.785 176.488 174.700 0.005 0.000 1.048 62 T CA 1.213 63.359 62.100 0.076 0.000 1.139 62 T CB -0.282 68.683 68.868 0.161 0.000 0.874 62 T HN 0.369 nan 8.240 nan 0.000 0.455 63 L N 0.592 121.804 121.223 -0.019 0.000 2.005 63 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 63 L C 2.675 179.509 176.870 -0.060 0.000 1.072 63 L CA 0.927 55.739 54.840 -0.047 0.000 0.744 63 L CB -0.744 41.284 42.059 -0.052 0.000 0.895 63 L HN 0.098 nan 8.230 nan 0.000 0.433 64 V N 0.196 120.068 119.914 -0.070 0.000 2.324 64 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 64 V C 2.292 178.286 176.094 -0.165 0.000 1.060 64 V CA 2.241 64.480 62.300 -0.102 0.000 1.042 64 V CB -0.541 31.215 31.823 -0.111 0.000 0.650 64 V HN 0.547 nan 8.190 nan 0.000 0.450 65 D N -0.062 120.219 120.400 -0.198 0.000 2.084 65 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 65 D C 2.030 178.265 176.300 -0.109 0.000 0.985 65 D CA 1.516 55.349 54.000 -0.279 0.000 0.826 65 D CB -0.279 40.410 40.800 -0.185 0.000 0.978 65 D HN 0.385 nan 8.370 nan 0.000 0.456 66 N N -0.063 118.607 118.700 -0.050 0.000 2.171 66 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 66 N C 2.097 177.596 175.510 -0.018 0.000 1.021 66 N CA 0.586 53.627 53.050 -0.016 0.000 0.854 66 N CB 0.098 38.580 38.487 -0.009 0.000 0.994 66 N HN 0.336 nan 8.380 nan 0.000 0.426 67 I N 0.418 120.967 120.570 -0.035 0.000 2.676 67 I HA -0.150 4.020 4.170 -0.000 0.000 0.259 67 I C 2.476 178.580 176.117 -0.022 0.000 1.194 67 I CA 0.501 61.780 61.300 -0.035 0.000 1.473 67 I CB -0.224 37.745 38.000 -0.052 0.000 1.096 67 I HN 0.071 nan 8.210 nan 0.000 0.443 68 S N 0.231 115.925 115.700 -0.009 0.000 2.368 68 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 68 S C 1.349 175.988 174.600 0.065 0.000 1.029 68 S CA 1.004 59.229 58.200 0.043 0.000 0.988 68 S CB -0.293 62.965 63.200 0.097 0.000 0.838 68 S HN 0.358 nan 8.310 nan 0.000 0.462 72 L N 0.825 122.061 121.223 0.022 0.000 2.109 72 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 72 L C 2.221 179.096 176.870 0.008 0.000 1.086 72 L CA 1.817 56.666 54.840 0.016 0.000 0.760 72 L CB -0.687 41.379 42.059 0.011 0.000 0.910 72 L HN 0.505 nan 8.230 nan 0.000 0.437 73 L N -1.816 119.411 121.223 0.007 0.000 2.265 73 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 73 L C 1.754 178.626 176.870 0.003 0.000 1.117 73 L CA 0.512 55.354 54.840 0.003 0.000 0.782 73 L CB -0.514 41.546 42.059 0.002 0.000 0.914 73 L HN 0.287 nan 8.230 nan 0.000 0.441 74 C N -0.026 119.278 119.300 0.006 0.000 2.559 74 C HA 0.114 4.574 4.460 -0.000 0.000 0.300 74 C C 1.523 176.520 174.990 0.011 0.000 1.288 74 C CA -0.243 58.779 59.018 0.007 0.000 1.699 74 C CB -1.663 26.081 27.740 0.007 0.000 1.819 74 C HN 0.485 nan 8.230 nan 0.000 0.600 75 T N -2.978 111.583 114.554 0.011 0.000 2.952 75 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 75 T C 0.858 175.563 174.700 0.009 0.000 1.024 75 T CA -0.192 61.916 62.100 0.014 0.000 1.029 75 T CB 1.609 70.487 68.868 0.017 0.000 1.094 75 T HN 0.131 nan 8.240 nan 0.000 0.515 76 E N 0.953 121.159 120.200 0.009 0.000 2.065 76 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 76 E C 2.229 178.830 176.600 0.003 0.000 1.016 76 E CA 1.976 58.379 56.400 0.006 0.000 0.818 76 E CB -0.255 29.450 29.700 0.008 0.000 0.749 76 E HN 0.728 nan 8.360 nan 0.000 0.453 77 R N -0.748 119.753 120.500 0.002 0.000 2.096 77 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 77 R C 1.460 177.756 176.300 -0.007 0.000 1.127 77 R CA 1.369 57.467 56.100 -0.004 0.000 0.968 77 R CB -0.494 29.802 30.300 -0.007 0.000 0.861 77 R HN 0.382 nan 8.270 nan 0.000 0.440 78 G N -0.403 108.394 108.800 -0.004 0.000 2.212 78 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 78 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 78 G C 0.043 174.936 174.900 -0.012 0.000 1.002 78 G CA 0.444 45.541 45.100 -0.005 0.000 0.729 78 G HN 0.668 nan 8.290 nan 0.000 0.517 79 A N 0.464 123.273 122.820 -0.019 0.000 2.409 79 A HA 0.695 5.015 4.320 -0.000 0.000 0.262 79 A C 0.098 177.665 177.584 -0.029 0.000 1.113 79 A CA -0.499 51.520 52.037 -0.030 0.000 0.790 79 A CB 0.885 19.858 19.000 -0.045 0.000 1.046 79 A HN 0.192 nan 8.150 nan 0.000 0.496 80 P HA 0.094 nan 4.420 nan 0.000 0.217 80 P C 0.879 178.164 177.300 -0.026 0.000 1.154 80 P CA 1.366 64.457 63.100 -0.015 0.000 0.841 80 P CB -0.129 31.567 31.700 -0.006 0.000 0.790 81 G N -0.471 108.301 108.800 -0.047 0.000 2.819 81 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.682 81 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.682 81 G C -0.760 174.118 174.900 -0.037 0.000 1.481 81 G CA -0.448 44.611 45.100 -0.069 0.000 0.904 81 G HN 0.240 nan 8.290 nan 0.000 0.563 82 V N 1.089 120.981 119.914 -0.037 0.000 2.547 82 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 82 V C 1.006 177.097 176.094 -0.005 0.000 1.040 82 V CA -0.185 62.117 62.300 0.002 0.000 0.913 82 V CB 1.811 33.642 31.823 0.014 0.000 0.992 82 V HN 1.080 nan 8.190 nan 0.000 0.449 83 S N 2.635 118.356 115.700 0.034 0.000 2.549 83 S HA 0.178 4.648 4.470 -0.000 0.000 0.286 83 S C 0.796 175.394 174.600 -0.003 0.000 1.314 83 S CA -0.364 57.853 58.200 0.029 0.000 1.062 83 S CB 1.166 64.498 63.200 0.219 0.000 0.865 83 S HN 0.530 nan 8.310 nan 0.000 0.498 84 V N 2.192 122.065 119.914 -0.069 0.000 2.854 84 V HA 0.240 4.360 4.120 -0.000 0.000 0.236 84 V C 0.477 176.566 176.094 -0.008 0.000 1.157 84 V CA 0.669 62.942 62.300 -0.045 0.000 1.187 84 V CB 0.045 31.814 31.823 -0.090 0.000 0.949 84 V HN 0.679 nan 8.190 nan 0.000 0.488 88 I N 1.378 121.924 120.570 -0.040 0.000 2.582 88 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 88 I C -0.477 175.498 176.117 -0.237 0.000 1.066 88 I CA -0.576 60.605 61.300 -0.198 0.000 1.053 88 I CB 2.488 40.293 38.000 -0.326 0.000 1.241 88 I HN 0.371 nan 8.210 nan 0.000 0.421 89 T N 4.647 119.024 114.554 -0.295 0.000 2.786 89 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 89 T C -0.746 173.803 174.700 -0.252 0.000 0.992 89 T CA -0.381 61.622 62.100 -0.161 0.000 0.954 89 T CB 0.494 69.328 68.868 -0.057 0.000 0.934 89 T HN 0.179 nan 8.240 nan 0.000 0.440 93 P HA 0.599 nan 4.420 nan 0.000 0.274 93 P C -1.057 176.269 177.300 0.044 0.000 1.237 93 P CA -0.440 62.686 63.100 0.044 0.000 0.793 93 P CB 0.544 32.257 31.700 0.021 0.000 0.977 94 A N 1.702 124.551 122.820 0.047 0.000 2.293 94 A HA 0.428 4.747 4.320 -0.000 0.000 0.312 94 A C 0.148 177.756 177.584 0.040 0.000 1.309 94 A CA -0.689 51.375 52.037 0.045 0.000 0.839 94 A CB 0.081 19.113 19.000 0.054 0.000 1.155 94 A HN 0.555 nan 8.150 nan 0.000 0.501 95 K N 2.257 122.676 120.400 0.032 0.000 2.180 95 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 95 K C -0.009 176.610 176.600 0.032 0.000 1.014 95 K CA -0.723 55.580 56.287 0.027 0.000 0.913 95 K CB 0.581 33.093 32.500 0.020 0.000 1.008 95 K HN 0.397 nan 8.250 nan 0.000 0.490 96 L N 1.377 122.617 121.223 0.028 0.000 2.499 96 L HA 0.103 4.443 4.340 -0.000 0.000 0.281 96 L C 1.255 178.138 176.870 0.023 0.000 1.234 96 L CA 2.227 57.083 54.840 0.027 0.000 0.839 96 L CB -0.065 42.003 42.059 0.015 0.000 1.104 96 L HN 1.032 nan 8.230 nan 0.000 0.500 97 G N 1.867 110.681 108.800 0.024 0.000 2.196 97 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 97 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 97 G C 0.420 175.334 174.900 0.024 0.000 0.975 97 G CA 0.648 45.760 45.100 0.020 0.000 0.648 97 G HN 0.882 nan 8.290 nan 0.000 0.538 98 E N 0.852 121.071 120.200 0.030 0.000 2.343 98 E HA 0.334 4.684 4.350 -0.000 0.000 0.269 98 E C -0.724 175.895 176.600 0.032 0.000 1.047 98 E CA -0.609 55.808 56.400 0.028 0.000 0.874 98 E CB 0.390 30.108 29.700 0.029 0.000 1.033 98 E HN 0.275 nan 8.360 nan 0.000 0.409 99 D N 3.962 124.377 120.400 0.024 0.000 2.198 99 D HA 0.282 4.922 4.640 -0.000 0.000 0.245 99 D C -0.007 176.303 176.300 0.017 0.000 1.079 99 D CA -0.211 53.802 54.000 0.022 0.000 0.854 99 D CB 1.114 41.924 40.800 0.016 0.000 1.148 99 D HN 0.391 nan 8.370 nan 0.000 0.456 100 I N -1.472 119.106 120.570 0.014 0.000 2.693 100 I HA 0.600 4.770 4.170 -0.000 0.000 0.303 100 I C -0.804 175.311 176.117 -0.003 0.000 1.025 100 I CA -0.992 60.312 61.300 0.007 0.000 1.086 100 I CB 2.021 40.024 38.000 0.006 0.000 1.268 100 I HN -0.091 nan 8.210 nan 0.000 0.440 101 V N 5.558 125.468 119.914 -0.006 0.000 2.459 101 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 101 V C -0.246 175.834 176.094 -0.024 0.000 1.029 101 V CA -0.361 61.931 62.300 -0.014 0.000 0.874 101 V CB 1.518 33.336 31.823 -0.008 0.000 0.985 101 V HN 0.521 nan 8.190 nan 0.000 0.438 102 I N 3.813 124.360 120.570 -0.038 0.000 2.371 102 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 102 I C 0.312 176.382 176.117 -0.079 0.000 1.031 102 I CA 0.214 61.483 61.300 -0.053 0.000 1.180 102 I CB 1.421 39.388 38.000 -0.055 0.000 1.336 102 I HN 0.509 nan 8.210 nan 0.000 0.467 103 T N 5.455 119.949 114.554 -0.100 0.000 2.743 103 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 103 T C 0.006 174.491 174.700 -0.359 0.000 0.972 103 T CA -0.578 61.405 62.100 -0.196 0.000 0.967 103 T CB 1.084 69.864 68.868 -0.147 0.000 0.926 103 T HN 0.587 nan 8.240 nan 0.000 0.459 104 A N 3.851 126.429 122.820 -0.403 0.000 2.355 104 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 104 A C -1.036 176.272 177.584 -0.460 0.000 1.094 104 A CA -0.900 50.912 52.037 -0.375 0.000 0.764 104 A CB 0.687 19.608 19.000 -0.132 0.000 1.230 104 A HN 0.949 nan 8.150 nan 0.000 0.448 105 H N -0.318 118.768 119.070 0.027 0.000 2.851 105 H HA 0.560 5.116 4.556 -0.000 0.000 0.372 105 H C -0.867 174.487 175.328 0.044 0.000 1.158 105 H CA -1.121 54.945 56.048 0.030 0.000 1.159 105 H CB 0.915 30.691 29.762 0.024 0.000 1.757 105 H HN 0.312 nan 8.280 nan 0.000 0.546 106 V N 3.498 123.516 119.914 0.173 0.000 2.455 106 V HA 0.004 4.124 4.120 -0.000 0.000 0.273 106 V C 1.272 177.442 176.094 0.128 0.000 1.045 106 V CA -0.077 62.302 62.300 0.131 0.000 0.976 106 V CB 0.359 32.237 31.823 0.092 0.000 0.993 106 V HN 0.740 nan 8.190 nan 0.000 0.475 107 L N 3.491 124.799 121.223 0.141 0.000 2.131 107 L HA 0.145 4.485 4.340 -0.000 0.000 0.206 107 L C 0.830 177.762 176.870 0.102 0.000 1.087 107 L CA 0.871 55.773 54.840 0.103 0.000 0.767 107 L CB -0.058 42.065 42.059 0.107 0.000 0.917 107 L HN 0.796 nan 8.230 nan 0.000 0.441 108 K N 0.048 120.552 120.400 0.174 0.000 2.740 108 K HA 0.225 4.545 4.320 -0.000 0.000 0.279 108 K C -1.792 174.968 176.600 0.267 0.000 1.038 108 K CA -0.691 55.702 56.287 0.177 0.000 0.887 108 K CB 0.793 33.366 32.500 0.122 0.000 1.411 108 K HN 0.066 nan 8.250 nan 0.000 0.381 109 Q N 1.854 121.756 119.800 0.170 0.000 2.345 109 Q HA 0.740 5.080 4.340 -0.000 0.000 0.275 109 Q C -0.848 175.214 176.000 0.103 0.000 1.063 109 Q CA -0.996 54.881 55.803 0.122 0.000 0.819 109 Q CB 2.450 31.214 28.738 0.044 0.000 1.356 109 Q HN 0.763 nan 8.270 nan 0.000 0.418 110 G N 0.743 109.600 108.800 0.096 0.000 3.135 110 G HA2 0.505 4.465 3.960 -0.000 0.000 0.159 110 G HA3 0.505 4.465 3.960 -0.000 0.000 0.159 110 G C 0.487 175.411 174.900 0.040 0.000 1.244 110 G CA -0.033 45.114 45.100 0.078 0.000 0.965 110 G HN 0.673 nan 8.290 nan 0.000 0.599 111 K N -1.200 119.224 120.400 0.039 0.000 2.103 111 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 111 K C 2.186 178.793 176.600 0.012 0.000 1.052 111 K CA 2.450 58.751 56.287 0.022 0.000 0.945 111 K CB -0.890 31.625 32.500 0.026 0.000 0.722 111 K HN 0.919 nan 8.250 nan 0.000 0.443 112 T N -3.876 110.701 114.554 0.037 0.000 2.986 112 T HA 0.442 4.792 4.350 -0.000 0.000 0.264 112 T C -0.165 174.584 174.700 0.082 0.000 0.964 112 T CA -0.301 61.834 62.100 0.059 0.000 0.895 112 T CB 0.355 69.324 68.868 0.167 0.000 1.163 112 T HN 0.036 nan 8.240 nan 0.000 0.517 113 L N 2.167 123.390 121.223 0.000 0.000 2.381 113 L HA 0.868 5.207 4.340 -0.000 0.000 0.274 113 L C -0.422 176.222 176.870 -0.376 0.000 0.988 113 L CA -1.323 53.403 54.840 -0.190 0.000 0.824 113 L CB 1.484 43.447 42.059 -0.159 0.000 1.263 113 L HN 0.372 nan 8.230 nan 0.000 0.410 114 A N 3.464 125.960 122.820 -0.539 0.000 2.350 114 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 114 A C -1.330 175.811 177.584 -0.738 0.000 1.118 114 A CA -0.320 51.460 52.037 -0.427 0.000 0.783 114 A CB 0.725 19.611 19.000 -0.190 0.000 1.236 114 A HN 0.420 nan 8.150 nan 0.000 0.457 115 F N 0.219 120.166 119.950 -0.005 0.000 2.520 115 F HA 0.733 5.260 4.527 0.000 0.000 0.322 115 F C 0.584 176.403 175.800 0.031 0.000 1.103 115 F CA -0.359 57.642 58.000 0.001 0.000 0.926 115 F CB 2.778 41.781 39.000 0.004 0.000 1.154 115 F HN 0.531 nan 8.300 nan 0.000 0.453 116 T N 0.774 115.453 114.554 0.207 0.000 2.883 116 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 116 T C -1.503 173.307 174.700 0.184 0.000 1.158 116 T CA -0.582 61.627 62.100 0.181 0.000 1.007 116 T CB 1.729 70.690 68.868 0.155 0.000 1.186 116 T HN 0.595 nan 8.240 nan 0.000 0.499 117 S N 1.875 117.690 115.700 0.192 0.000 2.594 117 S HA 0.726 5.196 4.470 -0.000 0.000 0.296 117 S C -1.413 173.301 174.600 0.190 0.000 1.124 117 S CA -0.476 57.832 58.200 0.181 0.000 1.011 117 S CB 0.732 64.031 63.200 0.165 0.000 1.016 117 S HN 0.561 nan 8.310 nan 0.000 0.485 118 V N 4.562 124.531 119.914 0.091 0.000 2.483 118 V HA 0.507 4.627 4.120 -0.000 0.000 0.297 118 V C -1.144 174.956 176.094 0.011 0.000 1.027 118 V CA -0.896 61.415 62.300 0.018 0.000 0.855 118 V CB 1.959 33.768 31.823 -0.024 0.000 0.995 118 V HN 0.789 nan 8.190 nan 0.000 0.424 119 D N 4.600 125.008 120.400 0.013 0.000 2.256 119 D HA 0.553 5.193 4.640 -0.000 0.000 0.240 119 D C -0.416 175.875 176.300 -0.015 0.000 1.062 119 D CA -0.203 53.805 54.000 0.014 0.000 0.832 119 D CB 1.925 42.761 40.800 0.059 0.000 1.135 119 D HN 0.295 nan 8.370 nan 0.000 0.484 120 L N 2.112 123.322 121.223 -0.021 0.000 2.307 120 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 120 L C 0.545 177.414 176.870 -0.002 0.000 1.051 120 L CA -0.500 54.331 54.840 -0.016 0.000 0.804 120 L CB 1.324 43.374 42.059 -0.015 0.000 1.197 120 L HN 0.434 nan 8.230 nan 0.000 0.431 121 T N -1.589 112.966 114.554 0.002 0.000 2.903 121 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 121 T C -0.411 174.295 174.700 0.011 0.000 1.093 121 T CA -0.905 61.201 62.100 0.009 0.000 1.002 121 T CB 2.182 71.057 68.868 0.011 0.000 1.127 121 T HN 0.474 nan 8.240 nan 0.000 0.488 122 N N 1.324 120.033 118.700 0.014 0.000 2.452 122 N HA 0.045 4.785 4.740 -0.000 0.000 0.266 122 N C 0.997 176.514 175.510 0.012 0.000 1.175 122 N CA -0.092 52.968 53.050 0.015 0.000 0.945 122 N CB 1.443 39.940 38.487 0.017 0.000 1.063 122 N HN 0.873 nan 8.380 nan 0.000 0.472 123 K N 3.922 124.328 120.400 0.011 0.000 2.009 123 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 123 K C 1.652 178.257 176.600 0.009 0.000 1.049 123 K CA 1.728 58.020 56.287 0.009 0.000 0.929 123 K CB -0.176 32.329 32.500 0.008 0.000 0.714 123 K HN 0.636 nan 8.250 nan 0.000 0.440 124 A N 0.164 122.990 122.820 0.010 0.000 1.858 124 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 124 A C 2.183 179.772 177.584 0.010 0.000 1.190 124 A CA 2.297 54.340 52.037 0.009 0.000 0.617 124 A CB -0.944 18.062 19.000 0.010 0.000 0.827 124 A HN 0.486 nan 8.150 nan 0.000 0.443 125 T N -1.901 112.659 114.554 0.011 0.000 2.976 125 T HA 0.357 4.707 4.350 -0.000 0.000 0.257 125 T C 1.554 176.260 174.700 0.011 0.000 1.051 125 T CA 1.359 63.466 62.100 0.011 0.000 1.141 125 T CB -0.016 68.859 68.868 0.012 0.000 0.881 125 T HN 1.505 nan 8.240 nan 0.000 0.461 126 G N 1.263 110.070 108.800 0.012 0.000 2.176 126 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.253 126 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.253 126 G C 0.275 175.184 174.900 0.014 0.000 0.979 126 G CA 0.436 45.544 45.100 0.013 0.000 0.641 126 G HN 0.912 nan 8.290 nan 0.000 0.530 127 K N 0.126 120.534 120.400 0.014 0.000 2.382 127 K HA 0.702 5.022 4.320 -0.000 0.000 0.275 127 K C 0.458 177.068 176.600 0.016 0.000 1.009 127 K CA 0.026 56.322 56.287 0.015 0.000 0.970 127 K CB 0.537 33.046 32.500 0.015 0.000 0.934 127 K HN 0.894 nan 8.250 nan 0.000 0.479 128 L N 2.805 124.038 121.223 0.016 0.000 2.410 128 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 128 L C 1.287 178.168 176.870 0.019 0.000 1.144 128 L CA 0.119 54.967 54.840 0.015 0.000 0.863 128 L CB 0.383 42.449 42.059 0.012 0.000 1.140 128 L HN 0.803 nan 8.230 nan 0.000 0.463 129 I N 3.002 123.583 120.570 0.018 0.000 2.729 129 I HA 0.270 4.440 4.170 -0.000 0.000 0.256 129 I C 0.576 176.709 176.117 0.026 0.000 1.115 129 I CA 0.554 61.873 61.300 0.032 0.000 1.446 129 I CB 0.182 38.203 38.000 0.035 0.000 1.176 129 I HN 0.699 nan 8.210 nan 0.000 0.446 130 A N 0.394 123.202 122.820 -0.020 0.000 2.599 130 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 130 A C -1.331 176.188 177.584 -0.107 0.000 1.055 130 A CA -0.395 51.579 52.037 -0.106 0.000 0.683 130 A CB 1.480 20.362 19.000 -0.198 0.000 1.278 130 A HN 0.131 nan 8.150 nan 0.000 0.412 131 Q N 0.832 120.548 119.800 -0.140 0.000 2.323 131 Q HA 0.622 4.962 4.340 -0.000 0.000 0.271 131 Q C -0.483 175.451 176.000 -0.110 0.000 1.048 131 Q CA -0.428 55.324 55.803 -0.084 0.000 0.792 131 Q CB 2.177 30.893 28.738 -0.037 0.000 1.280 131 Q HN 1.448 nan 8.270 nan 0.000 0.441 132 G N 0.786 109.546 108.800 -0.068 0.000 2.519 132 G HA2 0.782 4.742 3.960 -0.000 0.000 0.307 132 G HA3 0.782 4.742 3.960 -0.000 0.000 0.307 132 G C -1.530 173.383 174.900 0.022 0.000 1.266 132 G CA -0.509 44.561 45.100 -0.050 0.000 0.970 132 G HN 0.692 nan 8.290 nan 0.000 0.481 133 R N 0.012 120.546 120.500 0.056 0.000 2.562 133 R HA 0.757 5.097 4.340 -0.000 0.000 0.298 133 R C -1.259 175.151 176.300 0.184 0.000 0.961 133 R CA -0.934 55.235 56.100 0.114 0.000 0.881 133 R CB 1.320 31.678 30.300 0.097 0.000 1.159 133 R HN 0.942 nan 8.270 nan 0.000 0.450 134 H N 0.266 119.375 119.070 0.065 0.000 2.609 134 H HA 0.598 5.154 4.556 -0.000 0.000 0.344 134 H C -1.088 174.261 175.328 0.036 0.000 1.040 134 H CA -0.258 55.815 56.048 0.042 0.000 1.216 134 H CB 2.167 31.942 29.762 0.022 0.000 1.529 134 H HN 0.621 nan 8.280 nan 0.000 0.519 135 T N 6.114 120.532 114.554 -0.226 0.000 2.771 135 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 135 T C -0.517 173.871 174.700 -0.519 0.000 0.982 135 T CA -0.818 61.085 62.100 -0.328 0.000 0.978 135 T CB 0.492 69.293 68.868 -0.112 0.000 0.930 135 T HN 0.452 nan 8.240 nan 0.000 0.447 136 K N 1.727 121.820 120.400 -0.512 0.000 2.385 136 K HA 0.419 4.739 4.320 -0.000 0.000 0.248 136 K C -1.067 175.410 176.600 -0.206 0.000 0.955 136 K CA -1.066 55.007 56.287 -0.357 0.000 0.816 136 K CB 1.895 34.206 32.500 -0.315 0.000 1.250 136 K HN 0.514 nan 8.250 nan 0.000 0.434 137 H N 2.599 121.544 119.070 -0.209 0.000 2.519 137 H HA 0.346 4.902 4.556 0.000 0.000 0.316 137 H C -0.715 174.547 175.328 -0.111 0.000 1.065 137 H CA -0.384 55.573 56.048 -0.151 0.000 1.264 137 H CB 0.296 29.995 29.762 -0.105 0.000 1.413 137 H HN 0.407 nan 8.280 nan 0.000 0.465 138 L N 0.000 121.061 121.223 -0.271 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.676 54.840 -0.274 0.000 0.813 138 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502