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 2xzn_1_S DATA FIRST_RESID 11 DATA SEQUENCE FTFRGKGLEE LTALASGSNS EKLISDELAA LFDAKTRRRV KRGISEKYAK DATA SEQUENCE FVNKVRRSKE KCPAGEKPVP VKTHYRSMIV IPELVGGIVG VYNGKEFVNV DATA SEQUENCE EVKFDMIGKY LAEFAMTYKP TTHGK 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.863 175.800 0.105 0.000 0.967 11 F CA 0.000 58.028 58.000 0.046 0.000 1.383 11 F CB 0.000 39.064 39.000 0.107 0.000 1.145 12 T N 1.504 116.110 114.554 0.088 0.000 2.887 12 T HA 0.805 5.155 4.350 -0.000 0.000 0.288 12 T C -0.620 174.055 174.700 -0.042 0.000 1.021 12 T CA -0.447 61.734 62.100 0.136 0.000 1.000 12 T CB 1.999 70.907 68.868 0.066 0.000 1.034 12 T HN 0.065 nan 8.240 nan 0.000 0.467 13 F N 0.773 120.742 119.950 0.032 0.000 2.790 13 F HA 0.741 5.268 4.527 -0.000 0.000 0.386 13 F C 0.310 176.109 175.800 -0.002 0.000 1.206 13 F CA -1.306 56.694 58.000 -0.000 0.000 1.109 13 F CB 1.069 40.073 39.000 0.006 0.000 1.469 13 F HN 0.080 nan 8.300 nan 0.000 0.513 14 R N -0.245 120.356 120.500 0.167 0.000 2.628 14 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 14 R C 0.725 177.170 176.300 0.241 0.000 0.980 14 R CA -0.405 55.736 56.100 0.069 0.000 0.891 14 R CB 0.864 30.845 30.300 -0.532 0.000 1.188 14 R HN 0.749 nan 8.270 nan 0.000 0.450 15 G N 2.600 111.765 108.800 0.608 0.000 3.645 15 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.296 15 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.296 15 G C 0.806 175.889 174.900 0.306 0.000 1.048 15 G CA 2.035 47.432 45.100 0.495 0.000 0.970 15 G HN 0.467 nan 8.290 nan 0.000 1.298 16 K N 0.542 121.170 120.400 0.380 0.000 2.506 16 K HA 0.459 4.778 4.320 -0.000 0.000 0.204 16 K C 0.252 176.925 176.600 0.122 0.000 1.045 16 K CA 0.872 57.273 56.287 0.189 0.000 1.074 16 K CB 0.159 32.744 32.500 0.142 0.000 0.842 16 K HN 1.599 nan 8.250 nan 0.000 0.514 17 G N 1.935 110.756 108.800 0.035 0.000 2.929 17 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.335 17 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.335 17 G C 0.142 174.985 174.900 -0.095 0.000 1.054 17 G CA -0.066 45.000 45.100 -0.056 0.000 1.067 17 G HN 0.266 nan 8.290 nan 0.000 0.472 18 L N 1.080 122.112 121.223 -0.319 0.000 2.137 18 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 18 L C 2.319 179.158 176.870 -0.052 0.000 1.085 18 L CA 3.133 57.834 54.840 -0.233 0.000 0.760 18 L CB -0.175 41.668 42.059 -0.361 0.000 0.893 18 L HN 0.772 nan 8.230 nan 0.000 0.434 19 E N -0.949 119.218 120.200 -0.055 0.000 2.060 19 E HA -0.214 4.136 4.350 -0.000 0.000 0.189 19 E C 1.968 178.572 176.600 0.007 0.000 0.974 19 E CA 0.852 57.240 56.400 -0.019 0.000 0.808 19 E CB -0.240 29.445 29.700 -0.025 0.000 0.768 19 E HN 0.627 nan 8.360 nan 0.000 0.453 20 E N 1.386 121.592 120.200 0.011 0.000 2.147 20 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 20 E C 2.034 178.656 176.600 0.038 0.000 1.005 20 E CA 1.064 57.478 56.400 0.024 0.000 0.810 20 E CB -0.064 29.653 29.700 0.029 0.000 0.736 20 E HN 0.234 nan 8.360 nan 0.000 0.460 21 L N 0.051 121.307 121.223 0.056 0.000 2.109 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 21 L C 2.578 179.485 176.870 0.061 0.000 1.086 21 L CA 1.373 56.257 54.840 0.073 0.000 0.760 21 L CB -0.451 41.680 42.059 0.120 0.000 0.910 21 L HN 0.120 nan 8.230 nan 0.000 0.437 22 T N 0.061 114.644 114.554 0.047 0.000 2.881 22 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 22 T C 1.882 176.597 174.700 0.026 0.000 1.068 22 T CA 1.251 63.371 62.100 0.034 0.000 1.131 22 T CB -0.063 68.816 68.868 0.018 0.000 0.871 22 T HN 0.445 nan 8.240 nan 0.000 0.479 23 A N 0.338 123.173 122.820 0.025 0.000 2.044 23 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 23 A C 2.049 179.649 177.584 0.027 0.000 1.169 23 A CA 0.274 52.323 52.037 0.021 0.000 0.724 23 A CB -0.358 18.652 19.000 0.016 0.000 0.840 23 A HN 0.358 nan 8.150 nan 0.000 0.463 24 L N -0.362 120.882 121.223 0.036 0.000 2.072 24 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 24 L C 2.634 179.532 176.870 0.048 0.000 1.079 24 L CA 1.961 56.826 54.840 0.042 0.000 0.752 24 L CB -0.598 41.491 42.059 0.050 0.000 0.906 24 L HN 0.324 nan 8.230 nan 0.000 0.436 25 A N -1.959 120.893 122.820 0.053 0.000 1.855 25 A HA -0.045 4.275 4.320 -0.000 0.000 0.213 25 A C 2.011 179.615 177.584 0.035 0.000 1.195 25 A CA 1.412 53.481 52.037 0.053 0.000 0.610 25 A CB -0.634 18.403 19.000 0.062 0.000 0.837 25 A HN 0.386 nan 8.150 nan 0.000 0.444 26 S N 0.674 116.390 115.700 0.027 0.000 2.685 26 S HA 0.360 4.830 4.470 -0.000 0.000 0.240 26 S C 1.020 175.630 174.600 0.016 0.000 0.967 26 S CA 0.012 58.222 58.200 0.017 0.000 1.009 26 S CB -0.539 62.668 63.200 0.011 0.000 0.776 26 S HN 0.744 nan 8.310 nan 0.000 0.467 27 G N 2.167 110.979 108.800 0.020 0.000 2.593 27 G HA2 0.107 4.067 3.960 -0.000 0.000 0.279 27 G HA3 0.107 4.067 3.960 -0.000 0.000 0.279 27 G C 1.199 176.107 174.900 0.014 0.000 1.329 27 G CA 0.130 45.240 45.100 0.018 0.000 1.036 27 G HN 0.475 nan 8.290 nan 0.000 0.555 28 S N -0.322 115.385 115.700 0.012 0.000 2.399 28 S HA -0.283 4.187 4.470 -0.000 0.000 0.235 28 S C 1.117 175.723 174.600 0.010 0.000 1.063 28 S CA 1.850 60.056 58.200 0.010 0.000 1.070 28 S CB -0.629 62.577 63.200 0.010 0.000 0.904 28 S HN 0.874 nan 8.310 nan 0.000 0.456 29 N N 1.304 120.011 118.700 0.011 0.000 3.112 29 N HA 0.374 5.114 4.740 -0.000 0.000 0.270 29 N C -0.248 175.269 175.510 0.012 0.000 1.385 29 N CA 0.054 53.111 53.050 0.011 0.000 0.986 29 N CB 0.967 39.461 38.487 0.011 0.000 1.261 29 N HN 0.323 nan 8.380 nan 0.000 0.495 30 S N -0.313 115.394 115.700 0.011 0.000 3.227 30 S HA -0.034 4.436 4.470 -0.000 0.000 0.249 30 S C 0.739 175.344 174.600 0.009 0.000 1.322 30 S CA -0.642 57.564 58.200 0.011 0.000 1.253 30 S CB -0.586 62.619 63.200 0.009 0.000 1.076 30 S HN 0.640 nan 8.310 nan 0.000 0.471 31 E N 2.691 122.897 120.200 0.010 0.000 2.086 31 E HA -0.070 4.280 4.350 -0.000 0.000 0.223 31 E C 0.219 176.825 176.600 0.009 0.000 0.881 31 E CA -0.292 56.113 56.400 0.009 0.000 1.137 31 E CB -0.564 29.141 29.700 0.009 0.000 0.985 31 E HN 0.676 nan 8.360 nan 0.000 0.559 32 K N 1.742 122.147 120.400 0.008 0.000 2.453 32 K HA 0.026 4.346 4.320 -0.000 0.000 0.280 32 K C 1.197 177.798 176.600 0.002 0.000 1.045 32 K CA -0.053 56.236 56.287 0.005 0.000 1.059 32 K CB 0.590 33.089 32.500 -0.002 0.000 0.901 32 K HN 0.330 nan 8.250 nan 0.000 0.475 33 L N 2.199 123.425 121.223 0.005 0.000 2.195 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.225 33 L C 1.041 177.908 176.870 -0.005 0.000 1.096 33 L CA 1.583 56.425 54.840 0.003 0.000 0.814 33 L CB -0.550 41.514 42.059 0.009 0.000 0.901 33 L HN 0.712 nan 8.230 nan 0.000 0.446 34 I N 0.175 120.728 120.570 -0.028 0.000 2.442 34 I HA 0.107 4.277 4.170 -0.000 0.000 0.279 34 I C 0.639 176.752 176.117 -0.007 0.000 1.081 34 I CA -0.535 60.745 61.300 -0.035 0.000 1.197 34 I CB 0.812 38.726 38.000 -0.143 0.000 1.394 34 I HN 0.059 nan 8.210 nan 0.000 0.488 35 S N 2.383 118.097 115.700 0.025 0.000 2.559 35 S HA -0.021 4.448 4.470 -0.000 0.000 0.282 35 S C 0.923 175.546 174.600 0.039 0.000 1.336 35 S CA -0.483 57.735 58.200 0.029 0.000 1.037 35 S CB 0.757 63.980 63.200 0.037 0.000 0.853 35 S HN 0.528 nan 8.310 nan 0.000 0.523 36 D N 1.140 121.558 120.400 0.030 0.000 2.354 36 D HA -0.109 4.530 4.640 -0.000 0.000 0.216 36 D C 1.517 177.851 176.300 0.057 0.000 0.970 36 D CA 0.844 54.866 54.000 0.036 0.000 0.905 36 D CB -0.000 40.815 40.800 0.026 0.000 0.903 36 D HN 0.615 nan 8.370 nan 0.000 0.508 37 E N 0.977 121.214 120.200 0.061 0.000 2.006 37 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 37 E C 2.564 179.227 176.600 0.105 0.000 0.993 37 E CA 0.279 56.719 56.400 0.068 0.000 0.808 37 E CB -0.491 29.244 29.700 0.059 0.000 0.764 37 E HN 0.335 nan 8.360 nan 0.000 0.449 38 L N 1.029 122.343 121.223 0.151 0.000 2.263 38 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 38 L C 2.532 179.652 176.870 0.416 0.000 1.111 38 L CA 0.882 55.895 54.840 0.289 0.000 0.773 38 L CB -0.661 41.653 42.059 0.425 0.000 0.906 38 L HN 0.089 nan 8.230 nan 0.000 0.439 39 A N 0.434 123.402 122.820 0.246 0.000 1.865 39 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 39 A C 2.580 180.289 177.584 0.208 0.000 1.191 39 A CA 1.910 54.074 52.037 0.212 0.000 0.623 39 A CB -0.800 18.253 19.000 0.089 0.000 0.826 39 A HN 0.409 nan 8.150 nan 0.000 0.444 40 A N -0.733 122.162 122.820 0.125 0.000 2.084 40 A HA -0.054 4.266 4.320 -0.000 0.000 0.221 40 A C 2.108 179.725 177.584 0.055 0.000 1.161 40 A CA 1.622 53.705 52.037 0.077 0.000 0.653 40 A CB -0.551 18.478 19.000 0.049 0.000 0.802 40 A HN 0.509 nan 8.150 nan 0.000 0.457 41 L N -2.159 119.089 121.223 0.041 0.000 2.162 41 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 41 L C 0.500 177.257 176.870 -0.189 0.000 1.086 41 L CA -0.109 54.656 54.840 -0.125 0.000 0.778 41 L CB -0.327 41.556 42.059 -0.293 0.000 0.928 41 L HN 0.286 nan 8.230 nan 0.000 0.446 42 F N 1.111 121.058 119.950 -0.006 0.000 2.406 42 F HA 0.050 4.577 4.527 -0.000 0.000 0.327 42 F C 1.083 176.886 175.800 0.006 0.000 1.153 42 F CA -1.385 56.611 58.000 -0.007 0.000 1.218 42 F CB 0.062 39.051 39.000 -0.019 0.000 1.215 42 F HN 0.090 nan 8.300 nan 0.000 0.570 43 D N 1.151 121.679 120.400 0.213 0.000 2.361 43 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 43 D C 0.945 177.324 176.300 0.133 0.000 1.200 43 D CA 0.139 54.221 54.000 0.137 0.000 0.915 43 D CB 0.786 41.664 40.800 0.130 0.000 1.170 43 D HN 0.594 nan 8.370 nan 0.000 0.444 44 A N 1.658 124.533 122.820 0.091 0.000 1.892 44 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 44 A C 2.103 179.732 177.584 0.074 0.000 1.188 44 A CA 1.540 53.620 52.037 0.072 0.000 0.631 44 A CB -0.509 18.522 19.000 0.052 0.000 0.822 44 A HN 0.577 nan 8.150 nan 0.000 0.447 45 K N -0.868 119.587 120.400 0.092 0.000 2.032 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 45 K C 2.171 178.839 176.600 0.113 0.000 1.048 45 K CA 1.950 58.301 56.287 0.107 0.000 0.927 45 K CB -0.926 31.657 32.500 0.138 0.000 0.712 45 K HN 0.569 nan 8.250 nan 0.000 0.441 46 T N 1.018 115.644 114.554 0.120 0.000 2.737 46 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 46 T C 2.007 176.665 174.700 -0.070 0.000 1.038 46 T CA 1.192 63.292 62.100 0.000 0.000 1.144 46 T CB -0.121 68.747 68.868 0.000 0.000 0.866 46 T HN 0.273 nan 8.240 nan 0.000 0.434 47 R N 0.650 121.152 120.500 0.002 0.000 2.117 47 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 47 R C 2.593 178.881 176.300 -0.020 0.000 1.143 47 R CA 1.491 57.585 56.100 -0.009 0.000 0.968 47 R CB -0.251 30.080 30.300 0.051 0.000 0.863 47 R HN 0.225 nan 8.270 nan 0.000 0.444 48 R N 1.233 121.735 120.500 0.003 0.000 2.103 48 R HA -0.192 4.147 4.340 -0.000 0.000 0.234 48 R C 2.207 178.497 176.300 -0.018 0.000 1.132 48 R CA 2.133 58.235 56.100 0.004 0.000 0.925 48 R CB -0.415 29.898 30.300 0.022 0.000 0.842 48 R HN 0.086 nan 8.270 nan 0.000 0.430 49 R N -0.300 120.186 120.500 -0.025 0.000 2.115 49 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 49 R C 2.082 178.330 176.300 -0.086 0.000 1.133 49 R CA 2.606 58.675 56.100 -0.051 0.000 0.935 49 R CB -0.593 29.668 30.300 -0.065 0.000 0.853 49 R HN 0.252 nan 8.270 nan 0.000 0.433 50 V N 1.313 121.150 119.914 -0.129 0.000 2.287 50 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 50 V C 2.372 178.419 176.094 -0.078 0.000 1.053 50 V CA 1.770 63.989 62.300 -0.135 0.000 1.027 50 V CB -0.565 31.142 31.823 -0.193 0.000 0.646 50 V HN 0.278 nan 8.190 nan 0.000 0.447 51 K N -0.402 119.963 120.400 -0.058 0.000 2.442 51 K HA -0.048 4.272 4.320 -0.000 0.000 0.198 51 K C 2.123 178.710 176.600 -0.021 0.000 1.042 51 K CA 0.959 57.228 56.287 -0.030 0.000 0.958 51 K CB -0.170 32.321 32.500 -0.016 0.000 0.766 51 K HN 0.446 nan 8.250 nan 0.000 0.474 52 R N -1.262 119.222 120.500 -0.026 0.000 2.005 52 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 52 R C 0.248 176.539 176.300 -0.015 0.000 1.308 52 R CA 1.043 57.133 56.100 -0.016 0.000 1.022 52 R CB 0.329 30.622 30.300 -0.013 0.000 0.883 52 R HN 0.109 nan 8.270 nan 0.000 0.470 53 G N 1.008 109.795 108.800 -0.022 0.000 2.532 53 G HA2 0.213 4.172 3.960 -0.000 0.000 0.300 53 G HA3 0.213 4.172 3.960 -0.000 0.000 0.300 53 G C -1.327 173.559 174.900 -0.023 0.000 1.911 53 G CA -0.604 44.489 45.100 -0.012 0.000 0.948 53 G HN 0.276 nan 8.290 nan 0.000 0.453 54 I N 1.477 122.022 120.570 -0.042 0.000 2.499 54 I HA 0.627 4.797 4.170 -0.000 0.000 0.296 54 I C 0.373 176.506 176.117 0.027 0.000 0.992 54 I CA -0.421 60.831 61.300 -0.080 0.000 1.297 54 I CB 1.524 39.444 38.000 -0.133 0.000 1.410 54 I HN 0.320 nan 8.210 nan 0.000 0.507 55 S N 4.638 120.418 115.700 0.132 0.000 2.632 55 S HA 0.145 4.614 4.470 -0.000 0.000 0.267 55 S C 0.568 175.366 174.600 0.330 0.000 1.276 55 S CA -0.581 57.809 58.200 0.316 0.000 0.998 55 S CB 1.440 64.963 63.200 0.538 0.000 0.953 55 S HN 0.686 nan 8.310 nan 0.000 0.547 56 E N 1.161 121.494 120.200 0.222 0.000 2.170 56 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 56 E C 1.583 178.280 176.600 0.162 0.000 0.981 56 E CA 0.758 57.254 56.400 0.161 0.000 0.830 56 E CB -0.104 29.655 29.700 0.099 0.000 0.775 56 E HN 0.489 nan 8.360 nan 0.000 0.470 57 K N 0.142 120.640 120.400 0.164 0.000 2.074 57 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 57 K C 1.658 178.263 176.600 0.008 0.000 1.048 57 K CA 1.423 57.772 56.287 0.103 0.000 0.926 57 K CB -0.424 32.201 32.500 0.208 0.000 0.713 57 K HN 0.237 nan 8.250 nan 0.000 0.444 58 Y N 0.359 120.752 120.300 0.155 0.000 2.651 58 Y HA -0.210 4.340 4.550 -0.000 0.000 0.293 58 Y C 2.161 178.109 175.900 0.079 0.000 1.151 58 Y CA 0.851 59.014 58.100 0.105 0.000 1.362 58 Y CB -0.269 38.272 38.460 0.135 0.000 0.973 58 Y HN 0.154 nan 8.280 nan 0.000 0.561 59 A N -0.710 122.208 122.820 0.163 0.000 2.014 59 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 59 A C 2.145 179.746 177.584 0.028 0.000 1.188 59 A CA 0.367 52.456 52.037 0.086 0.000 0.731 59 A CB -0.042 19.002 19.000 0.074 0.000 0.858 59 A HN 0.125 nan 8.150 nan 0.000 0.464 60 K N -0.910 119.505 120.400 0.025 0.000 2.305 60 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 60 K C 1.512 178.103 176.600 -0.015 0.000 1.047 60 K CA 0.737 57.023 56.287 -0.003 0.000 0.976 60 K CB -0.251 32.253 32.500 0.006 0.000 0.765 60 K HN 0.435 nan 8.250 nan 0.000 0.474 61 F N 1.272 121.103 119.950 -0.198 0.000 2.206 61 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 61 F C 1.775 177.488 175.800 -0.146 0.000 1.090 61 F CA 0.690 58.533 58.000 -0.260 0.000 1.323 61 F CB -0.527 38.174 39.000 -0.497 0.000 1.028 61 F HN -0.274 nan 8.300 nan 0.000 0.492 62 V N 1.792 121.536 119.914 -0.283 0.000 2.219 62 V HA -0.407 3.713 4.120 -0.000 0.000 0.248 62 V C 2.298 178.213 176.094 -0.298 0.000 1.053 62 V CA 2.478 64.579 62.300 -0.332 0.000 1.009 62 V CB -0.890 30.865 31.823 -0.114 0.000 0.636 62 V HN 0.411 nan 8.190 nan 0.000 0.445 63 N N -0.019 118.578 118.700 -0.172 0.000 2.272 63 N HA -0.191 4.548 4.740 -0.000 0.000 0.185 63 N C 1.740 177.161 175.510 -0.148 0.000 1.014 63 N CA 1.233 54.206 53.050 -0.129 0.000 0.870 63 N CB -0.315 38.127 38.487 -0.075 0.000 0.975 63 N HN 0.556 nan 8.380 nan 0.000 0.433 64 K N 0.589 120.876 120.400 -0.187 0.000 2.148 64 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 64 K C 1.979 178.466 176.600 -0.189 0.000 1.050 64 K CA 0.675 56.869 56.287 -0.154 0.000 0.942 64 K CB 0.147 32.588 32.500 -0.098 0.000 0.724 64 K HN 0.026 nan 8.250 nan 0.000 0.446 65 V N 0.406 120.136 119.914 -0.306 0.000 2.407 65 V HA -0.137 3.982 4.120 -0.000 0.000 0.245 65 V C 2.136 178.136 176.094 -0.158 0.000 1.041 65 V CA 1.210 63.359 62.300 -0.253 0.000 1.040 65 V CB -0.486 31.128 31.823 -0.348 0.000 0.671 65 V HN 0.136 nan 8.190 nan 0.000 0.455 66 R N 1.015 121.423 120.500 -0.154 0.000 2.136 66 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 66 R C 2.476 178.730 176.300 -0.077 0.000 1.131 66 R CA 2.164 58.203 56.100 -0.101 0.000 0.937 66 R CB -0.583 29.662 30.300 -0.091 0.000 0.863 66 R HN 0.496 nan 8.270 nan 0.000 0.435 67 R N -0.862 119.593 120.500 -0.075 0.000 2.096 67 R HA -0.004 4.335 4.340 -0.000 0.000 0.235 67 R C 2.391 178.660 176.300 -0.053 0.000 1.127 67 R CA 1.604 57.670 56.100 -0.056 0.000 0.968 67 R CB -0.277 29.991 30.300 -0.052 0.000 0.861 67 R HN 0.131 nan 8.270 nan 0.000 0.440 68 S N 0.727 116.390 115.700 -0.063 0.000 2.383 68 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 68 S C 1.593 176.165 174.600 -0.046 0.000 1.026 68 S CA 1.150 59.318 58.200 -0.052 0.000 0.981 68 S CB -0.001 63.164 63.200 -0.058 0.000 0.818 68 S HN 0.303 nan 8.310 nan 0.000 0.472 69 K N 0.925 121.294 120.400 -0.052 0.000 2.155 69 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 69 K C 2.225 178.803 176.600 -0.036 0.000 1.052 69 K CA 1.286 57.547 56.287 -0.043 0.000 0.948 69 K CB -0.012 32.460 32.500 -0.047 0.000 0.728 69 K HN 0.630 nan 8.250 nan 0.000 0.448 70 E N 0.938 121.117 120.200 -0.036 0.000 2.057 70 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 70 E C 1.632 178.216 176.600 -0.027 0.000 0.959 70 E CA 0.148 56.530 56.400 -0.030 0.000 0.828 70 E CB -0.244 29.438 29.700 -0.030 0.000 0.800 70 E HN -0.007 nan 8.360 nan 0.000 0.460 71 K N 0.601 120.984 120.400 -0.028 0.000 2.144 71 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 71 K C 0.701 177.287 176.600 -0.023 0.000 1.047 71 K CA 1.251 57.523 56.287 -0.025 0.000 0.927 71 K CB -0.616 31.868 32.500 -0.026 0.000 0.716 71 K HN 0.182 nan 8.250 nan 0.000 0.454 72 C N 3.387 122.673 119.300 -0.024 0.000 2.634 72 C HA 0.113 4.573 4.460 -0.000 0.000 0.418 72 C C -1.376 173.602 174.990 -0.020 0.000 1.373 72 C CA -1.745 57.261 59.018 -0.021 0.000 1.756 72 C CB -0.428 27.299 27.740 -0.022 0.000 2.589 72 C HN 0.390 nan 8.230 nan 0.000 0.602 73 P HA 0.123 nan 4.420 nan 0.000 0.273 73 P C 0.180 177.470 177.300 -0.017 0.000 1.250 73 P CA -0.015 63.074 63.100 -0.017 0.000 0.793 73 P CB 0.609 32.300 31.700 -0.015 0.000 1.011 74 A N 0.978 123.788 122.820 -0.018 0.000 2.277 74 A HA 0.049 4.369 4.320 -0.000 0.000 0.208 74 A C 1.892 179.466 177.584 -0.017 0.000 1.202 74 A CA 1.034 53.060 52.037 -0.019 0.000 0.762 74 A CB -1.656 17.332 19.000 -0.020 0.000 0.770 74 A HN 0.682 nan 8.150 nan 0.000 0.487 75 G N -0.542 108.249 108.800 -0.015 0.000 3.234 75 G HA2 0.230 4.190 3.960 -0.000 0.000 0.221 75 G HA3 0.230 4.190 3.960 -0.000 0.000 0.221 75 G C 0.302 175.194 174.900 -0.013 0.000 1.229 75 G CA 0.150 45.242 45.100 -0.013 0.000 0.909 75 G HN 0.655 nan 8.290 nan 0.000 0.510 76 E N -0.255 119.937 120.200 -0.014 0.000 2.162 76 E HA -0.250 4.100 4.350 -0.000 0.000 0.209 76 E C 0.290 176.884 176.600 -0.010 0.000 1.328 76 E CA 0.886 57.279 56.400 -0.013 0.000 0.712 76 E CB -0.915 28.777 29.700 -0.012 0.000 1.107 76 E HN 0.815 nan 8.360 nan 0.000 0.347 77 K N -0.763 119.630 120.400 -0.011 0.000 2.533 77 K HA 0.451 4.771 4.320 -0.000 0.000 0.207 77 K C -2.831 173.762 176.600 -0.012 0.000 1.052 77 K CA -1.873 54.408 56.287 -0.009 0.000 1.030 77 K CB 1.147 33.642 32.500 -0.009 0.000 1.522 77 K HN -0.190 nan 8.250 nan 0.000 0.543 78 P HA 0.001 nan 4.420 nan 0.000 0.271 78 P C -0.474 176.818 177.300 -0.014 0.000 1.216 78 P CA -0.566 62.525 63.100 -0.015 0.000 0.776 78 P CB 0.951 32.642 31.700 -0.014 0.000 0.881 79 V N 5.733 125.635 119.914 -0.020 0.000 2.397 79 V HA 0.130 4.250 4.120 -0.000 0.000 0.262 79 V C -1.698 174.386 176.094 -0.017 0.000 1.047 79 V CA -1.443 60.844 62.300 -0.021 0.000 1.003 79 V CB -0.062 31.744 31.823 -0.028 0.000 1.037 79 V HN 0.595 nan 8.190 nan 0.000 0.480 80 P HA 0.045 nan 4.420 nan 0.000 0.263 80 P C -0.469 176.830 177.300 -0.001 0.000 1.195 80 P CA 0.225 63.328 63.100 0.004 0.000 0.762 80 P CB 0.768 32.472 31.700 0.007 0.000 0.799 81 V N 5.028 124.966 119.914 0.041 0.000 2.407 81 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 81 V C 0.830 177.007 176.094 0.139 0.000 1.037 81 V CA -0.439 61.910 62.300 0.082 0.000 0.900 81 V CB 0.800 32.695 31.823 0.120 0.000 0.983 81 V HN 0.415 nan 8.190 nan 0.000 0.459 82 K N 2.778 123.199 120.400 0.036 0.000 2.156 82 K HA 0.738 5.058 4.320 -0.000 0.000 0.271 82 K C -0.296 176.414 176.600 0.184 0.000 0.995 82 K CA -0.348 55.936 56.287 -0.005 0.000 0.890 82 K CB 1.743 33.876 32.500 -0.612 0.000 1.073 82 K HN 0.721 nan 8.250 nan 0.000 0.454 83 T N 0.245 115.057 114.554 0.430 0.000 2.840 83 T HA 0.218 4.568 4.350 -0.000 0.000 0.317 83 T C -0.384 174.553 174.700 0.395 0.000 1.401 83 T CA -0.628 61.608 62.100 0.226 0.000 1.028 83 T CB 0.966 69.606 68.868 -0.379 0.000 1.317 83 T HN 0.733 nan 8.240 nan 0.000 0.495 84 H N 0.616 119.807 119.070 0.201 0.000 2.705 84 H HA 0.155 4.711 4.556 -0.000 0.000 0.269 84 H C -0.033 175.301 175.328 0.009 0.000 0.998 84 H CA -0.075 55.998 56.048 0.042 0.000 1.193 84 H CB 0.471 30.177 29.762 -0.094 0.000 1.485 84 H HN 0.436 nan 8.280 nan 0.000 0.521 85 Y N 1.734 121.994 120.300 -0.067 0.000 3.267 85 Y HA -0.002 4.548 4.550 -0.000 0.000 0.381 85 Y C 1.341 177.284 175.900 0.072 0.000 1.023 85 Y CA -0.142 57.910 58.100 -0.080 0.000 2.048 85 Y CB -0.935 37.307 38.460 -0.364 0.000 2.239 85 Y HN 0.126 nan 8.280 nan 0.000 0.410 86 R N -0.458 120.167 120.500 0.208 0.000 2.303 86 R HA -0.144 4.196 4.340 -0.000 0.000 0.225 86 R C 1.871 178.334 176.300 0.271 0.000 1.114 86 R CA 1.313 57.538 56.100 0.208 0.000 1.007 86 R CB -0.220 30.165 30.300 0.142 0.000 0.861 86 R HN 0.461 nan 8.270 nan 0.000 0.471 87 S N -0.183 115.701 115.700 0.307 0.000 2.603 87 S HA 0.024 4.494 4.470 -0.000 0.000 0.220 87 S C 0.803 175.579 174.600 0.293 0.000 0.967 87 S CA -0.274 58.132 58.200 0.344 0.000 0.920 87 S CB -0.011 63.362 63.200 0.289 0.000 0.773 87 S HN 0.079 nan 8.310 nan 0.000 0.529 88 M N 2.689 122.499 119.600 0.349 0.000 2.228 88 M HA 0.389 4.868 4.480 -0.000 0.000 0.351 88 M C -0.855 175.464 176.300 0.031 0.000 1.233 88 M CA -1.153 54.281 55.300 0.222 0.000 1.129 88 M CB -0.356 32.498 32.600 0.424 0.000 1.604 88 M HN 0.192 nan 8.290 nan 0.000 0.457 89 I N 5.888 126.365 120.570 -0.155 0.000 2.307 89 I HA 0.217 4.386 4.170 -0.000 0.000 0.289 89 I C -0.410 175.687 176.117 -0.035 0.000 1.021 89 I CA -1.150 60.012 61.300 -0.229 0.000 1.224 89 I CB 0.845 38.574 38.000 -0.452 0.000 1.376 89 I HN 0.396 nan 8.210 nan 0.000 0.470 90 V N 7.455 127.398 119.914 0.049 0.000 2.742 90 V HA -0.128 3.992 4.120 -0.000 0.000 0.302 90 V C 0.566 176.723 176.094 0.104 0.000 1.133 90 V CA 0.766 63.108 62.300 0.071 0.000 1.284 90 V CB -0.663 31.181 31.823 0.035 0.000 0.850 90 V HN 0.469 nan 8.190 nan 0.000 0.494 91 I N 6.889 127.510 120.570 0.084 0.000 2.488 91 I HA 0.254 4.424 4.170 -0.000 0.000 0.299 91 I C -1.159 175.013 176.117 0.093 0.000 0.984 91 I CA -2.063 59.302 61.300 0.109 0.000 1.250 91 I CB 1.835 39.870 38.000 0.060 0.000 1.389 91 I HN 0.426 nan 8.210 nan 0.000 0.488 92 P HA -0.235 nan 4.420 nan 0.000 0.217 92 P C 0.786 178.138 177.300 0.087 0.000 1.162 92 P CA 1.556 64.725 63.100 0.114 0.000 0.901 92 P CB 0.186 31.962 31.700 0.127 0.000 0.793 93 E N -1.370 118.863 120.200 0.054 0.000 2.472 93 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 93 E C 1.568 178.164 176.600 -0.008 0.000 1.046 93 E CA 0.346 56.758 56.400 0.020 0.000 0.871 93 E CB -0.775 28.925 29.700 0.001 0.000 0.806 93 E HN 0.245 nan 8.360 nan 0.000 0.533 94 L N 0.298 121.520 121.223 -0.002 0.000 2.591 94 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 94 L C -0.148 176.712 176.870 -0.017 0.000 1.133 94 L CA -0.182 54.638 54.840 -0.033 0.000 0.880 94 L CB 0.500 42.547 42.059 -0.020 0.000 1.033 94 L HN -0.053 nan 8.230 nan 0.000 0.450 95 V N -0.190 119.735 119.914 0.019 0.000 2.583 95 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 95 V C 1.209 177.313 176.094 0.016 0.000 1.051 95 V CA 0.618 62.940 62.300 0.036 0.000 1.010 95 V CB 0.870 32.763 31.823 0.116 0.000 0.988 95 V HN 0.519 nan 8.190 nan 0.000 0.478 96 G N 3.523 112.328 108.800 0.008 0.000 2.284 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 96 G C 0.557 175.449 174.900 -0.015 0.000 1.009 96 G CA -0.150 44.949 45.100 -0.003 0.000 0.625 96 G HN 1.320 nan 8.290 nan 0.000 0.501 97 G N 0.331 109.116 108.800 -0.025 0.000 2.448 97 G HA2 0.672 4.632 3.960 -0.000 0.000 0.285 97 G HA3 0.672 4.632 3.960 -0.000 0.000 0.285 97 G C 0.180 175.070 174.900 -0.016 0.000 1.176 97 G CA -0.227 44.855 45.100 -0.030 0.000 0.852 97 G HN 1.372 nan 8.290 nan 0.000 0.530 98 I N -0.153 120.415 120.570 -0.003 0.000 2.330 98 I HA 0.549 4.719 4.170 -0.000 0.000 0.286 98 I C -0.699 175.445 176.117 0.045 0.000 1.025 98 I CA -0.914 60.396 61.300 0.016 0.000 1.197 98 I CB 1.542 39.553 38.000 0.019 0.000 1.358 98 I HN 0.014 nan 8.210 nan 0.000 0.467 99 V N 5.368 125.327 119.914 0.075 0.000 2.481 99 V HA 0.583 4.703 4.120 -0.000 0.000 0.286 99 V C 0.988 177.187 176.094 0.176 0.000 1.042 99 V CA -0.381 62.012 62.300 0.154 0.000 0.928 99 V CB 1.567 33.544 31.823 0.256 0.000 0.986 99 V HN 0.898 nan 8.190 nan 0.000 0.462 100 G N 3.752 112.682 108.800 0.216 0.000 2.327 100 G HA2 0.518 4.477 3.960 -0.000 0.000 0.302 100 G HA3 0.518 4.477 3.960 -0.000 0.000 0.302 100 G C -0.758 174.427 174.900 0.475 0.000 1.113 100 G CA -0.178 45.105 45.100 0.305 0.000 0.921 100 G HN 0.527 nan 8.290 nan 0.000 0.425 101 V N 3.396 123.527 119.914 0.363 0.000 2.459 101 V HA 0.270 4.389 4.120 -0.000 0.000 0.295 101 V C -0.441 175.729 176.094 0.126 0.000 1.029 101 V CA -1.076 61.393 62.300 0.281 0.000 0.874 101 V CB 1.396 33.333 31.823 0.190 0.000 0.985 101 V HN 0.692 nan 8.190 nan 0.000 0.438 102 Y N 5.379 125.538 120.300 -0.235 0.000 2.326 102 Y HA 0.225 4.774 4.550 -0.000 0.000 0.333 102 Y C 1.331 177.076 175.900 -0.259 0.000 1.240 102 Y CA -0.093 57.691 58.100 -0.527 0.000 1.365 102 Y CB 1.053 39.059 38.460 -0.756 0.000 1.289 102 Y HN 0.806 nan 8.280 nan 0.000 0.548 103 N N 1.106 119.337 118.700 -0.783 0.000 2.559 103 N HA 0.254 4.994 4.740 -0.000 0.000 0.247 103 N C 0.838 175.966 175.510 -0.636 0.000 1.063 103 N CA 0.891 53.640 53.050 -0.501 0.000 0.876 103 N CB 0.773 39.074 38.487 -0.310 0.000 1.608 103 N HN 0.749 nan 8.380 nan 0.000 0.467 104 G N -0.080 108.127 108.800 -0.988 0.000 4.178 104 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.188 104 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.188 104 G C 1.129 175.678 174.900 -0.585 0.000 0.968 104 G CA 0.410 45.120 45.100 -0.650 0.000 0.965 104 G HN 0.323 nan 8.290 nan 0.000 0.396 105 K N 0.290 120.399 120.400 -0.487 0.000 2.159 105 K HA 0.362 4.682 4.320 -0.000 0.000 0.210 105 K C 0.888 177.459 176.600 -0.048 0.000 1.026 105 K CA 1.050 57.229 56.287 -0.179 0.000 0.959 105 K CB 0.117 32.559 32.500 -0.096 0.000 0.890 105 K HN 0.246 nan 8.250 nan 0.000 0.459 106 E N -1.336 118.795 120.200 -0.115 0.000 2.469 106 E HA 0.260 4.610 4.350 -0.000 0.000 0.237 106 E C -0.720 175.923 176.600 0.072 0.000 0.840 106 E CA -0.793 55.698 56.400 0.151 0.000 0.894 106 E CB 0.035 29.842 29.700 0.179 0.000 1.681 106 E HN -0.004 nan 8.360 nan 0.000 0.401 107 F N 0.421 120.504 119.950 0.222 0.000 2.399 107 F HA 0.335 4.862 4.527 -0.000 0.000 0.334 107 F C 0.235 176.101 175.800 0.109 0.000 1.097 107 F CA -0.705 57.419 58.000 0.205 0.000 1.076 107 F CB 1.411 40.526 39.000 0.192 0.000 1.162 107 F HN -0.087 nan 8.300 nan 0.000 0.495 108 V N 3.655 123.716 119.914 0.245 0.000 2.398 108 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 108 V C -0.300 175.899 176.094 0.175 0.000 1.026 108 V CA -1.033 61.363 62.300 0.159 0.000 0.868 108 V CB 1.387 33.267 31.823 0.096 0.000 0.982 108 V HN 0.605 nan 8.190 nan 0.000 0.443 109 N N 3.389 122.168 118.700 0.133 0.000 2.419 109 N HA 0.518 5.258 4.740 -0.000 0.000 0.264 109 N C -0.940 174.620 175.510 0.083 0.000 1.031 109 N CA -0.077 53.037 53.050 0.107 0.000 0.951 109 N CB 2.056 40.593 38.487 0.082 0.000 1.101 109 N HN 0.414 nan 8.380 nan 0.000 0.488 110 V N 2.057 122.011 119.914 0.067 0.000 2.577 110 V HA 0.242 4.362 4.120 -0.000 0.000 0.303 110 V C -0.053 176.042 176.094 0.001 0.000 1.042 110 V CA -0.916 61.407 62.300 0.037 0.000 0.872 110 V CB 2.182 34.015 31.823 0.016 0.000 0.998 110 V HN 0.498 nan 8.190 nan 0.000 0.423 111 E N 2.852 123.055 120.200 0.006 0.000 2.180 111 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 111 E C -0.692 175.889 176.600 -0.030 0.000 1.061 111 E CA -0.416 55.982 56.400 -0.003 0.000 0.861 111 E CB 1.659 31.366 29.700 0.013 0.000 1.056 111 E HN 0.506 nan 8.360 nan 0.000 0.407 112 V N 5.365 125.252 119.914 -0.046 0.000 2.439 112 V HA 0.035 4.155 4.120 -0.000 0.000 0.271 112 V C 0.539 176.627 176.094 -0.010 0.000 1.040 112 V CA -0.155 62.101 62.300 -0.073 0.000 1.002 112 V CB -0.032 31.749 31.823 -0.070 0.000 1.000 112 V HN 0.496 nan 8.190 nan 0.000 0.477 113 K N 2.896 123.301 120.400 0.008 0.000 2.106 113 K HA 0.337 4.657 4.320 -0.000 0.000 0.246 113 K C 0.749 177.422 176.600 0.121 0.000 0.987 113 K CA -0.771 55.563 56.287 0.077 0.000 0.904 113 K CB 1.033 33.588 32.500 0.091 0.000 1.071 113 K HN 0.450 nan 8.250 nan 0.000 0.453 114 F N 2.032 121.989 119.950 0.012 0.000 2.161 114 F HA -0.199 4.327 4.527 -0.000 0.000 0.300 114 F C 1.369 177.188 175.800 0.030 0.000 1.089 114 F CA 1.752 59.760 58.000 0.015 0.000 1.282 114 F CB 0.083 39.092 39.000 0.015 0.000 1.010 114 F HN 0.546 nan 8.300 nan 0.000 0.485 115 D N 0.540 120.935 120.400 -0.010 0.000 2.218 115 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 115 D C 1.864 178.139 176.300 -0.042 0.000 0.976 115 D CA 1.548 55.503 54.000 -0.076 0.000 0.853 115 D CB -0.299 40.534 40.800 0.055 0.000 0.939 115 D HN 0.458 nan 8.370 nan 0.000 0.481 116 M N 0.225 119.842 119.600 0.028 0.000 2.652 116 M HA 0.247 4.726 4.480 -0.000 0.000 0.226 116 M C 0.295 176.632 176.300 0.062 0.000 1.244 116 M CA 0.239 55.627 55.300 0.146 0.000 0.986 116 M CB -0.154 32.509 32.600 0.104 0.000 1.666 116 M HN -0.227 nan 8.290 nan 0.000 0.460 117 I N 0.942 121.473 120.570 -0.065 0.000 2.577 117 I HA 0.446 4.616 4.170 -0.000 0.000 0.300 117 I C 1.383 177.496 176.117 -0.007 0.000 0.990 117 I CA 0.173 61.440 61.300 -0.054 0.000 1.283 117 I CB 1.318 39.202 38.000 -0.194 0.000 1.411 117 I HN 0.628 nan 8.210 nan 0.000 0.515 118 G N 3.552 112.458 108.800 0.177 0.000 2.212 118 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.266 118 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.266 118 G C 0.177 175.207 174.900 0.216 0.000 0.978 118 G CA 0.032 45.318 45.100 0.310 0.000 0.632 118 G HN 0.614 nan 8.290 nan 0.000 0.537 119 K N -0.381 120.127 120.400 0.180 0.000 2.156 119 K HA 0.560 4.880 4.320 -0.000 0.000 0.254 119 K C -0.572 176.184 176.600 0.260 0.000 0.950 119 K CA -1.033 55.409 56.287 0.258 0.000 0.849 119 K CB 1.193 33.874 32.500 0.302 0.000 1.100 119 K HN 0.081 nan 8.250 nan 0.000 0.434 120 Y N 2.104 122.534 120.300 0.216 0.000 2.544 120 Y HA -0.078 4.472 4.550 -0.000 0.000 0.330 120 Y C 1.369 177.477 175.900 0.348 0.000 1.136 120 Y CA -0.175 58.054 58.100 0.216 0.000 1.417 120 Y CB 0.315 38.859 38.460 0.139 0.000 1.229 120 Y HN 0.537 nan 8.280 nan 0.000 0.532 121 L N 3.620 125.061 121.223 0.363 0.000 2.270 121 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 121 L C 1.954 179.080 176.870 0.426 0.000 1.107 121 L CA 2.119 57.149 54.840 0.316 0.000 0.772 121 L CB -0.871 41.322 42.059 0.222 0.000 0.902 121 L HN 0.732 nan 8.230 nan 0.000 0.439 122 A N -1.099 121.955 122.820 0.389 0.000 2.014 122 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 122 A C 1.994 179.727 177.584 0.249 0.000 1.163 122 A CA 1.031 53.236 52.037 0.281 0.000 0.652 122 A CB -0.553 18.568 19.000 0.201 0.000 0.808 122 A HN 0.599 nan 8.150 nan 0.000 0.449 123 E N -1.165 119.186 120.200 0.252 0.000 2.501 123 E HA -0.165 4.185 4.350 -0.000 0.000 0.203 123 E C 0.248 176.556 176.600 -0.488 0.000 1.072 123 E CA 0.820 57.121 56.400 -0.165 0.000 0.885 123 E CB -0.210 29.265 29.700 -0.374 0.000 0.813 123 E HN 0.820 nan 8.360 nan 0.000 0.556 124 F N -0.916 119.061 119.950 0.046 0.000 2.778 124 F HA 0.286 4.813 4.527 -0.000 0.000 0.314 124 F C 1.047 176.848 175.800 0.002 0.000 1.073 124 F CA -0.485 57.531 58.000 0.026 0.000 1.218 124 F CB 0.105 39.134 39.000 0.048 0.000 1.037 124 F HN -0.214 nan 8.300 nan 0.000 0.594 125 A N 1.885 124.826 122.820 0.201 0.000 2.805 125 A HA 0.385 4.705 4.320 -0.000 0.000 0.301 125 A C 0.304 177.874 177.584 -0.023 0.000 1.557 125 A CA -0.359 51.725 52.037 0.078 0.000 1.254 125 A CB -0.802 18.241 19.000 0.071 0.000 1.114 125 A HN 0.138 nan 8.150 nan 0.000 0.553 126 M N 2.262 121.818 119.600 -0.073 0.000 2.336 126 M HA 0.011 4.491 4.480 -0.000 0.000 0.371 126 M C 1.165 177.345 176.300 -0.199 0.000 1.542 126 M CA 0.942 56.127 55.300 -0.193 0.000 0.959 126 M CB -0.138 32.326 32.600 -0.228 0.000 2.033 126 M HN 0.553 nan 8.290 nan 0.000 0.472 127 T N 5.466 119.901 114.554 -0.199 0.000 3.107 127 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 127 T C -0.847 173.862 174.700 0.015 0.000 1.096 127 T CA 0.390 62.445 62.100 -0.075 0.000 1.012 127 T CB -0.523 68.374 68.868 0.049 0.000 0.977 127 T HN 0.660 nan 8.240 nan 0.000 0.527 128 Y N -1.151 119.106 120.300 -0.072 0.000 2.521 128 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 128 Y C -1.081 174.787 175.900 -0.053 0.000 1.176 128 Y CA -2.026 56.035 58.100 -0.064 0.000 1.079 128 Y CB 1.057 39.482 38.460 -0.058 0.000 1.341 128 Y HN -0.250 nan 8.280 nan 0.000 0.456 129 K N 6.240 126.655 120.400 0.025 0.000 2.273 129 K HA 0.379 4.699 4.320 -0.000 0.000 0.287 129 K C -2.113 174.556 176.600 0.114 0.000 1.089 129 K CA -1.615 54.658 56.287 -0.022 0.000 0.909 129 K CB 0.499 32.987 32.500 -0.020 0.000 1.123 129 K HN 0.679 nan 8.250 nan 0.000 0.473 130 P HA -0.071 nan 4.420 nan 0.000 0.276 130 P C -0.642 176.691 177.300 0.055 0.000 1.264 130 P CA -0.099 63.115 63.100 0.191 0.000 0.815 130 P CB 0.139 31.930 31.700 0.151 0.000 1.121 131 T N -2.664 111.899 114.554 0.014 0.000 2.799 131 T HA 0.414 4.764 4.350 -0.000 0.000 0.286 131 T C 0.344 174.968 174.700 -0.127 0.000 0.973 131 T CA -0.631 61.408 62.100 -0.101 0.000 1.035 131 T CB 0.496 69.255 68.868 -0.181 0.000 0.932 131 T HN 0.288 nan 8.240 nan 0.000 0.469 132 T N 2.395 116.842 114.554 -0.178 0.000 2.852 132 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 132 T C -0.440 174.115 174.700 -0.241 0.000 0.993 132 T CA -0.519 61.516 62.100 -0.108 0.000 0.933 132 T CB 0.517 69.345 68.868 -0.066 0.000 1.187 132 T HN 0.723 nan 8.240 nan 0.000 0.559 133 H N -1.732 117.342 119.070 0.007 0.000 2.948 133 H HA 0.609 5.165 4.556 -0.000 0.000 0.315 133 H C -0.174 175.157 175.328 0.004 0.000 1.360 133 H CA -0.047 56.005 56.048 0.005 0.000 1.125 133 H CB 1.691 31.456 29.762 0.004 0.000 1.844 133 H HN 1.036 nan 8.280 nan 0.000 0.529 134 G N 0.735 109.677 108.800 0.237 0.000 2.337 134 G HA2 0.378 4.337 3.960 -0.000 0.000 0.310 134 G HA3 0.378 4.337 3.960 -0.000 0.000 0.310 134 G C -1.755 173.201 174.900 0.093 0.000 1.534 134 G CA -0.362 44.803 45.100 0.109 0.000 0.982 134 G HN 0.613 nan 8.290 nan 0.000 0.672 135 K N 0.000 120.429 120.400 0.049 0.000 2.780 135 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 135 K CA 0.000 56.308 56.287 0.035 0.000 0.838 135 K CB 0.000 32.517 32.500 0.029 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543