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 4azu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.529 177.584 -0.091 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 E N -1.793 118.377 120.200 -0.050 0.000 4.429 2 E HA -0.282 4.068 4.350 0.000 0.000 0.185 2 E C 0.586 177.197 176.600 0.018 0.000 1.272 2 E CA 2.891 59.286 56.400 -0.009 0.000 2.340 2 E CB -2.020 27.669 29.700 -0.018 0.000 1.837 2 E HN 1.306 nan 8.360 nan 0.000 0.389 3 c N 2.089 120.645 118.600 -0.073 0.000 2.469 3 c HA 0.759 5.329 4.570 0.000 0.000 0.298 3 c C 0.080 173.764 174.090 -0.676 0.000 1.436 3 c CA 0.113 56.371 56.329 -0.117 0.000 1.783 3 c CB -1.596 40.878 42.510 -0.060 0.000 2.726 3 c HN 0.503 nan 8.230 nan 0.000 0.541 4 S N -0.898 114.391 115.700 -0.684 0.000 2.596 4 S HA 0.818 5.288 4.470 0.000 0.000 0.270 4 S C -1.386 172.866 174.600 -0.579 0.000 1.155 4 S CA -0.630 57.044 58.200 -0.876 0.000 0.827 4 S CB 1.901 64.794 63.200 -0.511 0.000 1.130 4 S HN 0.174 nan 8.310 nan 0.000 0.467 5 V N 0.633 120.232 119.914 -0.523 0.000 2.932 5 V HA 0.527 4.648 4.120 0.000 0.000 0.307 5 V C -1.996 173.916 176.094 -0.304 0.000 1.147 5 V CA -0.628 61.499 62.300 -0.288 0.000 0.951 5 V CB 2.174 33.907 31.823 -0.150 0.000 1.031 5 V HN 1.061 nan 8.190 nan 0.000 0.426 6 D N 5.992 126.264 120.400 -0.213 0.000 2.233 6 D HA 0.489 5.129 4.640 0.000 0.000 0.240 6 D C -0.601 175.594 176.300 -0.174 0.000 1.074 6 D CA -0.086 53.801 54.000 -0.189 0.000 0.838 6 D CB 1.882 42.608 40.800 -0.123 0.000 1.124 6 D HN 0.310 nan 8.370 nan 0.000 0.475 7 I N 1.448 121.896 120.570 -0.204 0.000 2.603 7 I HA 0.285 4.455 4.170 0.000 0.000 0.300 7 I C 0.125 176.225 176.117 -0.027 0.000 1.017 7 I CA -0.709 60.490 61.300 -0.168 0.000 1.098 7 I CB 1.771 39.550 38.000 -0.368 0.000 1.279 7 I HN 0.156 nan 8.210 nan 0.000 0.437 8 Q N 2.514 122.356 119.800 0.071 0.000 2.356 8 Q HA 0.696 5.036 4.340 0.000 0.000 0.270 8 Q C -0.231 175.892 176.000 0.205 0.000 1.058 8 Q CA -0.719 55.158 55.803 0.122 0.000 0.802 8 Q CB 2.954 31.744 28.738 0.087 0.000 1.303 8 Q HN 0.875 nan 8.270 nan 0.000 0.444 9 G N 1.785 110.660 108.800 0.124 0.000 2.544 9 G HA2 0.485 4.445 3.960 0.000 0.000 0.313 9 G HA3 0.485 4.445 3.960 0.000 0.000 0.313 9 G C -0.828 173.951 174.900 -0.203 0.000 1.316 9 G CA -0.430 44.555 45.100 -0.192 0.000 0.944 9 G HN 0.626 nan 8.290 nan 0.000 0.489 10 N N 0.366 118.974 118.700 -0.154 0.000 2.813 10 N HA 0.319 5.059 4.740 0.000 0.000 0.320 10 N C 0.042 175.605 175.510 0.089 0.000 1.315 10 N CA -0.993 52.068 53.050 0.019 0.000 0.871 10 N CB 0.958 39.466 38.487 0.035 0.000 1.241 10 N HN 0.126 nan 8.380 nan 0.000 0.602 11 D N -0.925 119.558 120.400 0.138 0.000 2.363 11 D HA -0.033 4.607 4.640 0.000 0.000 0.226 11 D C 0.387 176.695 176.300 0.014 0.000 1.020 11 D CA 0.689 54.753 54.000 0.107 0.000 0.892 11 D CB 0.042 40.899 40.800 0.095 0.000 0.900 11 D HN 0.471 nan 8.370 nan 0.000 0.531 12 Q N -0.382 119.409 119.800 -0.015 0.000 2.280 12 Q HA 0.155 4.496 4.340 0.000 0.000 0.201 12 Q C 0.783 176.716 176.000 -0.112 0.000 0.890 12 Q CA -0.270 55.503 55.803 -0.049 0.000 0.947 12 Q CB 0.588 29.307 28.738 -0.032 0.000 1.081 12 Q HN 0.261 nan 8.270 nan 0.000 0.502 13 M N 0.771 120.272 119.600 -0.166 0.000 2.503 13 M HA -0.243 4.237 4.480 0.000 0.000 0.208 13 M C -1.462 174.640 176.300 -0.330 0.000 0.434 13 M CA 0.733 55.837 55.300 -0.326 0.000 0.551 13 M CB -0.739 31.631 32.600 -0.384 0.000 2.025 13 M HN 0.188 nan 8.290 nan 0.000 0.827 14 Q N 0.023 119.645 119.800 -0.297 0.000 2.421 14 Q HA 0.634 4.974 4.340 0.000 0.000 0.280 14 Q C -1.138 174.739 176.000 -0.206 0.000 1.085 14 Q CA -0.831 54.840 55.803 -0.218 0.000 0.807 14 Q CB 1.787 30.479 28.738 -0.076 0.000 1.405 14 Q HN 0.278 nan 8.270 nan 0.000 0.419 15 F N 1.825 121.750 119.950 -0.041 0.000 2.378 15 F HA 0.160 4.687 4.527 0.000 0.000 0.325 15 F C 1.533 177.362 175.800 0.049 0.000 1.097 15 F CA -0.990 57.025 58.000 0.025 0.000 1.079 15 F CB 0.699 39.813 39.000 0.190 0.000 1.240 15 F HN 0.579 nan 8.300 nan 0.000 0.519 16 N N -0.442 118.417 118.700 0.266 0.000 2.461 16 N HA -0.050 4.690 4.740 0.000 0.000 0.188 16 N C 0.073 175.672 175.510 0.147 0.000 1.134 16 N CA 0.438 53.579 53.050 0.152 0.000 0.878 16 N CB 0.217 38.762 38.487 0.096 0.000 0.972 16 N HN 0.533 nan 8.380 nan 0.000 0.456 17 T N -0.811 113.872 114.554 0.214 0.000 2.853 17 T HA 0.413 4.763 4.350 0.000 0.000 0.311 17 T C -1.148 173.780 174.700 0.380 0.000 1.307 17 T CA -0.717 61.516 62.100 0.221 0.000 1.019 17 T CB 0.966 69.926 68.868 0.153 0.000 1.264 17 T HN 0.103 nan 8.240 nan 0.000 0.497 18 N N 0.762 119.655 118.700 0.322 0.000 2.194 18 N HA 0.574 5.314 4.740 0.000 0.000 0.231 18 N C -0.825 174.848 175.510 0.273 0.000 1.247 18 N CA -0.285 52.930 53.050 0.275 0.000 0.884 18 N CB 1.531 40.090 38.487 0.119 0.000 1.146 18 N HN 0.714 nan 8.380 nan 0.000 0.516 19 A N 0.791 123.838 122.820 0.379 0.000 2.488 19 A HA 0.657 4.978 4.320 0.000 0.000 0.295 19 A C -1.518 176.246 177.584 0.299 0.000 1.045 19 A CA -0.432 51.804 52.037 0.331 0.000 0.703 19 A CB 1.009 20.115 19.000 0.176 0.000 1.271 19 A HN 0.100 nan 8.150 nan 0.000 0.400 20 I N 2.038 122.793 120.570 0.309 0.000 2.498 20 I HA 0.515 4.686 4.170 0.000 0.000 0.290 20 I C 0.011 176.189 176.117 0.102 0.000 1.032 20 I CA -0.556 60.841 61.300 0.161 0.000 1.073 20 I CB 2.762 40.827 38.000 0.109 0.000 1.251 20 I HN 0.725 nan 8.210 nan 0.000 0.426 21 T N 2.855 117.435 114.554 0.042 0.000 2.779 21 T HA 0.642 4.992 4.350 0.000 0.000 0.280 21 T C -0.501 174.131 174.700 -0.113 0.000 0.987 21 T CA -0.743 61.356 62.100 -0.002 0.000 0.966 21 T CB 1.560 70.445 68.868 0.030 0.000 0.933 21 T HN 0.169 nan 8.240 nan 0.000 0.442 22 V N 3.700 123.478 119.914 -0.227 0.000 2.383 22 V HA 0.284 4.404 4.120 0.000 0.000 0.275 22 V C 0.572 176.576 176.094 -0.149 0.000 1.036 22 V CA -0.805 61.249 62.300 -0.410 0.000 0.889 22 V CB 1.260 32.714 31.823 -0.616 0.000 0.985 22 V HN 0.987 nan 8.190 nan 0.000 0.459 23 D N 3.843 124.207 120.400 -0.059 0.000 2.383 23 D HA 0.044 4.684 4.640 0.000 0.000 0.252 23 D C 1.073 177.364 176.300 -0.014 0.000 1.166 23 D CA -0.127 53.867 54.000 -0.010 0.000 0.879 23 D CB 1.011 41.825 40.800 0.023 0.000 1.164 23 D HN 0.561 nan 8.370 nan 0.000 0.462 24 K N 1.640 122.036 120.400 -0.007 0.000 2.173 24 K HA -0.209 4.111 4.320 0.000 0.000 0.207 24 K C 1.781 178.383 176.600 0.003 0.000 1.046 24 K CA 1.695 57.982 56.287 -0.001 0.000 0.929 24 K CB 0.041 32.545 32.500 0.008 0.000 0.720 24 K HN 0.429 nan 8.250 nan 0.000 0.453 25 S N -0.502 115.201 115.700 0.006 0.000 2.555 25 S HA -0.017 4.453 4.470 0.000 0.000 0.230 25 S C 0.750 175.353 174.600 0.005 0.000 0.978 25 S CA -0.045 58.158 58.200 0.006 0.000 0.934 25 S CB -0.640 62.563 63.200 0.005 0.000 0.766 25 S HN 0.213 nan 8.310 nan 0.000 0.533 26 c N 2.749 121.356 118.600 0.011 0.000 2.632 26 c HA 0.407 4.978 4.570 0.000 0.000 0.415 26 c C 1.629 175.717 174.090 -0.003 0.000 1.332 26 c CA -0.551 55.787 56.329 0.014 0.000 1.874 26 c CB 0.440 42.989 42.510 0.064 0.000 2.596 26 c HN 0.450 nan 8.230 nan 0.000 0.590 27 K N 0.943 121.335 120.400 -0.014 0.000 2.167 27 K HA -0.021 4.299 4.320 0.000 0.000 0.203 27 K C 0.925 177.505 176.600 -0.033 0.000 1.052 27 K CA 1.158 57.435 56.287 -0.016 0.000 0.956 27 K CB 0.007 32.497 32.500 -0.017 0.000 0.735 27 K HN 0.914 nan 8.250 nan 0.000 0.451 28 Q N -1.769 117.995 119.800 -0.061 0.000 2.544 28 Q HA 0.545 4.885 4.340 0.000 0.000 0.291 28 Q C -1.271 174.636 176.000 -0.155 0.000 1.068 28 Q CA -1.048 54.680 55.803 -0.125 0.000 0.785 28 Q CB 1.677 30.341 28.738 -0.122 0.000 1.481 28 Q HN -0.067 nan 8.270 nan 0.000 0.430 29 F N 0.145 119.749 119.950 -0.577 0.000 2.581 29 F HA 0.566 5.093 4.527 0.000 0.000 0.311 29 F C -1.418 174.004 175.800 -0.630 0.000 1.113 29 F CA -0.220 57.404 58.000 -0.628 0.000 0.935 29 F CB 2.710 41.214 39.000 -0.827 0.000 1.232 29 F HN 0.638 nan 8.300 nan 0.000 0.445 30 T N 4.790 118.770 114.554 -0.957 0.000 2.829 30 T HA 0.613 4.963 4.350 0.000 0.000 0.280 30 T C -1.200 173.076 174.700 -0.706 0.000 0.999 30 T CA -0.596 61.128 62.100 -0.626 0.000 0.983 30 T CB 1.749 70.343 68.868 -0.457 0.000 0.968 30 T HN 0.337 nan 8.240 nan 0.000 0.446 31 V N 4.505 124.113 119.914 -0.511 0.000 2.384 31 V HA 0.388 4.508 4.120 0.000 0.000 0.287 31 V C -0.380 175.444 176.094 -0.450 0.000 1.020 31 V CA -0.998 60.921 62.300 -0.635 0.000 0.850 31 V CB 1.423 32.562 31.823 -1.140 0.000 0.987 31 V HN 0.782 nan 8.190 nan 0.000 0.436 32 N N 4.826 123.302 118.700 -0.373 0.000 2.457 32 N HA 0.422 5.163 4.740 0.000 0.000 0.250 32 N C -0.856 174.535 175.510 -0.198 0.000 0.982 32 N CA -0.391 52.517 53.050 -0.236 0.000 0.941 32 N CB 2.326 40.698 38.487 -0.191 0.000 1.120 32 N HN 0.491 nan 8.380 nan 0.000 0.505 33 L N 2.196 123.347 121.223 -0.122 0.000 2.307 33 L HA 0.509 4.849 4.340 0.000 0.000 0.284 33 L C -0.001 176.896 176.870 0.045 0.000 1.023 33 L CA -0.227 54.594 54.840 -0.032 0.000 0.810 33 L CB 1.201 43.292 42.059 0.055 0.000 1.231 33 L HN 0.532 nan 8.230 nan 0.000 0.423 34 S N 2.471 118.220 115.700 0.081 0.000 2.671 34 S HA 0.561 5.032 4.470 0.000 0.000 0.299 34 S C -0.944 173.784 174.600 0.214 0.000 1.116 34 S CA -0.680 57.593 58.200 0.121 0.000 0.912 34 S CB 1.482 64.726 63.200 0.074 0.000 1.130 34 S HN 0.752 nan 8.310 nan 0.000 0.501 35 H N 2.208 121.346 119.070 0.113 0.000 2.791 35 H HA 0.488 5.044 4.556 0.000 0.000 0.272 35 H C -2.890 172.492 175.328 0.090 0.000 1.188 35 H CA -2.176 53.959 56.048 0.145 0.000 1.436 35 H CB 0.843 30.696 29.762 0.152 0.000 1.467 35 H HN 0.455 nan 8.280 nan 0.000 0.500 36 P HA 0.278 nan 4.420 nan 0.000 0.267 36 P C 0.573 178.023 177.300 0.250 0.000 1.201 36 P CA 1.014 64.230 63.100 0.193 0.000 0.775 36 P CB 1.188 32.965 31.700 0.128 0.000 0.854 37 G N 2.062 110.932 108.800 0.118 0.000 2.352 37 G HA2 -0.136 3.824 3.960 0.000 0.000 0.324 37 G HA3 -0.136 3.824 3.960 0.000 0.000 0.324 37 G C -0.062 174.835 174.900 -0.006 0.000 1.249 37 G CA -0.215 44.933 45.100 0.080 0.000 1.053 37 G HN 0.500 nan 8.290 nan 0.000 0.492 38 N N -0.802 117.881 118.700 -0.027 0.000 2.075 38 N HA 0.142 4.882 4.740 0.000 0.000 0.226 38 N C 0.554 176.019 175.510 -0.076 0.000 1.343 38 N CA -0.065 52.954 53.050 -0.050 0.000 0.881 38 N CB 1.066 39.542 38.487 -0.019 0.000 1.100 38 N HN 0.435 nan 8.380 nan 0.000 0.495 39 L N 3.495 124.668 121.223 -0.082 0.000 2.417 39 L HA 0.326 4.666 4.340 0.000 0.000 0.268 39 L C -1.878 174.915 176.870 -0.129 0.000 1.158 39 L CA -1.373 53.423 54.840 -0.074 0.000 0.819 39 L CB 0.511 42.553 42.059 -0.029 0.000 1.112 39 L HN -0.138 nan 8.230 nan 0.000 0.458 40 P HA 0.051 nan 4.420 nan 0.000 0.274 40 P C -0.115 177.163 177.300 -0.036 0.000 1.246 40 P CA -0.549 62.516 63.100 -0.057 0.000 0.795 40 P CB 1.041 32.733 31.700 -0.013 0.000 1.006 41 K N 1.496 121.896 120.400 0.001 0.000 2.103 41 K HA -0.192 4.129 4.320 0.000 0.000 0.207 41 K C 1.641 178.355 176.600 0.190 0.000 1.048 41 K CA 1.880 58.210 56.287 0.071 0.000 0.930 41 K CB -0.335 32.224 32.500 0.099 0.000 0.716 41 K HN 0.464 nan 8.250 nan 0.000 0.444 42 N N 0.002 118.813 118.700 0.185 0.000 2.520 42 N HA -0.107 4.633 4.740 0.000 0.000 0.185 42 N C 1.322 177.052 175.510 0.366 0.000 1.068 42 N CA 1.062 54.279 53.050 0.279 0.000 0.911 42 N CB 0.019 38.601 38.487 0.159 0.000 0.961 42 N HN 0.076 nan 8.380 nan 0.000 0.446 43 V N -0.804 119.227 119.914 0.196 0.000 3.151 43 V HA 0.263 4.383 4.120 0.000 0.000 0.241 43 V C 0.768 176.766 176.094 -0.159 0.000 1.173 43 V CA 0.640 63.020 62.300 0.133 0.000 1.154 43 V CB -0.011 31.850 31.823 0.063 0.000 0.898 43 V HN 0.282 nan 8.190 nan 0.000 0.473 44 M N 0.909 120.326 119.600 -0.305 0.000 3.637 44 M HA 0.525 5.005 4.480 0.000 0.000 0.452 44 M C 0.221 176.200 176.300 -0.535 0.000 1.718 44 M CA -0.438 54.576 55.300 -0.476 0.000 0.690 44 M CB 0.272 32.767 32.600 -0.174 0.000 1.448 44 M HN 0.128 nan 8.290 nan 0.000 0.524 45 G N 0.684 109.141 108.800 -0.573 0.000 2.441 45 G HA2 0.432 4.393 3.960 0.000 0.000 0.243 45 G HA3 0.432 4.393 3.960 0.000 0.000 0.243 45 G C -0.845 173.971 174.900 -0.141 0.000 1.281 45 G CA -0.046 44.978 45.100 -0.127 0.000 0.854 45 G HN 0.606 nan 8.290 nan 0.000 0.560 46 H N -0.017 119.177 119.070 0.206 0.000 2.768 46 H HA 0.388 4.944 4.556 0.000 0.000 0.371 46 H C 0.005 175.502 175.328 0.281 0.000 1.151 46 H CA -0.721 55.446 56.048 0.199 0.000 1.165 46 H CB 2.113 31.917 29.762 0.070 0.000 1.722 46 H HN 0.801 nan 8.280 nan 0.000 0.543 47 N N -0.035 118.942 118.700 0.461 0.000 2.571 47 N HA 0.306 5.046 4.740 0.000 0.000 0.273 47 N C -1.511 174.307 175.510 0.512 0.000 1.340 47 N CA -0.957 52.346 53.050 0.422 0.000 0.789 47 N CB 2.605 41.298 38.487 0.344 0.000 1.514 47 N HN 0.414 nan 8.380 nan 0.000 0.499 48 W N 1.808 123.247 121.300 0.231 0.000 2.411 48 W HA 0.587 5.247 4.660 0.000 0.000 0.317 48 W C -1.911 174.623 176.519 0.026 0.000 1.030 48 W CA -0.415 57.016 57.345 0.143 0.000 1.239 48 W CB 1.095 30.549 29.460 -0.010 0.000 1.304 48 W HN 0.300 nan 8.180 nan 0.000 0.437 49 V N 7.923 127.513 119.914 -0.539 0.000 2.487 49 V HA 0.433 4.553 4.120 0.000 0.000 0.298 49 V C -0.884 174.473 176.094 -1.230 0.000 1.028 49 V CA -1.006 60.868 62.300 -0.709 0.000 0.860 49 V CB 1.398 32.818 31.823 -0.673 0.000 0.991 49 V HN 0.419 nan 8.190 nan 0.000 0.427 50 L N 5.350 126.065 121.223 -0.848 0.000 2.307 50 L HA 0.907 5.248 4.340 0.000 0.000 0.284 50 L C 0.157 176.887 176.870 -0.233 0.000 1.023 50 L CA 0.729 55.185 54.840 -0.640 0.000 0.810 50 L CB 1.767 43.463 42.059 -0.605 0.000 1.231 50 L HN 0.932 nan 8.230 nan 0.000 0.423 51 S N 0.978 116.700 115.700 0.036 0.000 2.790 51 S HA 0.712 5.183 4.470 0.000 0.000 0.292 51 S C -0.335 174.417 174.600 0.253 0.000 1.197 51 S CA -0.174 58.126 58.200 0.167 0.000 0.851 51 S CB 0.919 64.265 63.200 0.242 0.000 1.217 51 S HN 0.798 nan 8.310 nan 0.000 0.526 52 T N -1.433 113.222 114.554 0.169 0.000 2.849 52 T HA 0.666 5.017 4.350 0.000 0.000 0.284 52 T C 1.575 176.280 174.700 0.010 0.000 1.004 52 T CA -0.248 61.865 62.100 0.023 0.000 1.021 52 T CB 0.659 69.484 68.868 -0.073 0.000 1.013 52 T HN 1.251 nan 8.240 nan 0.000 0.527 53 A N 1.270 124.054 122.820 -0.061 0.000 1.940 53 A HA 0.116 4.436 4.320 0.000 0.000 0.219 53 A C 2.616 180.156 177.584 -0.074 0.000 1.176 53 A CA 1.844 53.845 52.037 -0.061 0.000 0.631 53 A CB -1.537 17.415 19.000 -0.080 0.000 0.814 53 A HN 1.258 nan 8.150 nan 0.000 0.446 54 A N -0.654 122.123 122.820 -0.072 0.000 2.019 54 A HA -0.135 4.185 4.320 0.000 0.000 0.219 54 A C 1.640 179.191 177.584 -0.055 0.000 1.164 54 A CA 1.806 53.805 52.037 -0.063 0.000 0.644 54 A CB -0.341 18.625 19.000 -0.057 0.000 0.805 54 A HN 0.450 nan 8.150 nan 0.000 0.449 55 D N -1.371 119.007 120.400 -0.037 0.000 2.346 55 D HA 0.016 4.656 4.640 0.000 0.000 0.206 55 D C 1.746 178.014 176.300 -0.054 0.000 1.001 55 D CA 0.494 54.481 54.000 -0.022 0.000 0.871 55 D CB -0.165 40.650 40.800 0.025 0.000 0.943 55 D HN 0.517 nan 8.370 nan 0.000 0.518 56 M N 0.618 120.147 119.600 -0.118 0.000 2.089 56 M HA -0.348 4.133 4.480 0.000 0.000 0.257 56 M C 2.103 178.166 176.300 -0.395 0.000 1.071 56 M CA 1.786 56.858 55.300 -0.380 0.000 1.096 56 M CB 0.110 32.412 32.600 -0.497 0.000 1.330 56 M HN -0.154 nan 8.290 nan 0.000 0.403 57 Q N 0.032 119.684 119.800 -0.247 0.000 2.084 57 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 57 Q C 1.853 177.777 176.000 -0.126 0.000 0.978 57 Q CA 2.346 58.037 55.803 -0.187 0.000 0.844 57 Q CB -0.944 27.716 28.738 -0.131 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.426 58 G N -0.599 108.149 108.800 -0.088 0.000 2.418 58 G HA2 -0.184 3.777 3.960 0.000 0.000 0.217 58 G HA3 -0.184 3.777 3.960 0.000 0.000 0.217 58 G C 1.424 176.307 174.900 -0.028 0.000 1.158 58 G CA 1.015 46.087 45.100 -0.047 0.000 0.771 58 G HN 0.305 nan 8.290 nan 0.000 0.545 59 V N 0.479 120.382 119.914 -0.017 0.000 2.307 59 V HA -0.153 3.967 4.120 0.000 0.000 0.245 59 V C 2.996 179.123 176.094 0.055 0.000 1.045 59 V CA 1.407 63.744 62.300 0.060 0.000 1.024 59 V CB -0.459 31.490 31.823 0.210 0.000 0.651 59 V HN 0.233 nan 8.190 nan 0.000 0.449 60 V N 0.012 119.900 119.914 -0.042 0.000 2.343 60 V HA -0.267 3.854 4.120 0.000 0.000 0.247 60 V C 2.596 178.676 176.094 -0.022 0.000 1.051 60 V CA 2.669 64.949 62.300 -0.033 0.000 1.036 60 V CB -0.913 30.811 31.823 -0.164 0.000 0.654 60 V HN 0.618 nan 8.190 nan 0.000 0.451 61 T N -0.453 114.076 114.554 -0.041 0.000 2.777 61 T HA -0.165 4.185 4.350 0.000 0.000 0.266 61 T C 1.599 176.295 174.700 -0.007 0.000 1.040 61 T CA 1.643 63.725 62.100 -0.030 0.000 1.141 61 T CB -0.328 68.517 68.868 -0.038 0.000 0.868 61 T HN 0.461 nan 8.240 nan 0.000 0.444 62 D N 0.686 121.088 120.400 0.003 0.000 2.224 62 D HA 0.058 4.699 4.640 0.000 0.000 0.205 62 D C 2.291 178.609 176.300 0.030 0.000 0.965 62 D CA 0.793 54.800 54.000 0.011 0.000 0.852 62 D CB -0.717 40.088 40.800 0.008 0.000 0.947 62 D HN 0.446 nan 8.370 nan 0.000 0.494 63 G N 1.151 109.981 108.800 0.050 0.000 2.433 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 63 G C 1.543 176.535 174.900 0.154 0.000 1.186 63 G CA 0.860 46.016 45.100 0.094 0.000 0.779 63 G HN 0.217 nan 8.290 nan 0.000 0.543 64 M N 0.922 120.577 119.600 0.092 0.000 2.082 64 M HA -0.089 4.391 4.480 0.000 0.000 0.258 64 M C 2.771 179.149 176.300 0.130 0.000 1.069 64 M CA 2.091 57.434 55.300 0.072 0.000 1.102 64 M CB -0.218 32.353 32.600 -0.047 0.000 1.336 64 M HN 0.285 nan 8.290 nan 0.000 0.404 65 A N -0.448 122.408 122.820 0.059 0.000 1.940 65 A HA -0.150 4.171 4.320 0.000 0.000 0.219 65 A C 2.095 179.694 177.584 0.025 0.000 1.176 65 A CA 2.213 54.271 52.037 0.035 0.000 0.631 65 A CB -0.930 18.077 19.000 0.012 0.000 0.814 65 A HN 0.653 nan 8.150 nan 0.000 0.446 66 S N -1.152 114.561 115.700 0.021 0.000 2.423 66 S HA 0.326 4.796 4.470 0.000 0.000 0.231 66 S C 1.221 175.752 174.600 -0.115 0.000 1.014 66 S CA 0.903 59.082 58.200 -0.034 0.000 0.965 66 S CB -0.650 62.531 63.200 -0.032 0.000 0.785 66 S HN 1.794 nan 8.310 nan 0.000 0.495 67 G N 0.525 109.224 108.800 -0.169 0.000 2.756 67 G HA2 -0.145 3.815 3.960 0.000 0.000 0.678 67 G HA3 -0.145 3.815 3.960 0.000 0.000 0.678 67 G C 0.085 174.373 174.900 -1.019 0.000 1.349 67 G CA -0.239 44.583 45.100 -0.463 0.000 0.847 67 G HN 0.294 nan 8.290 nan 0.000 0.548 68 L N -0.057 120.533 121.223 -1.055 0.000 2.083 68 L HA 0.074 4.414 4.340 0.000 0.000 0.209 68 L C 2.260 178.895 176.870 -0.391 0.000 1.083 68 L CA 3.051 57.384 54.840 -0.845 0.000 0.752 68 L CB -0.464 41.390 42.059 -0.341 0.000 0.899 68 L HN 0.788 nan 8.230 nan 0.000 0.433 69 D N -0.839 119.406 120.400 -0.258 0.000 2.264 69 D HA -0.150 4.491 4.640 0.000 0.000 0.208 69 D C 1.288 177.513 176.300 -0.126 0.000 0.966 69 D CA 0.912 54.828 54.000 -0.140 0.000 0.864 69 D CB 0.112 40.853 40.800 -0.098 0.000 0.933 69 D HN 0.162 nan 8.370 nan 0.000 0.499 70 K N 0.662 120.955 120.400 -0.178 0.000 2.437 70 K HA 0.094 4.414 4.320 0.000 0.000 0.205 70 K C -0.236 176.297 176.600 -0.111 0.000 1.026 70 K CA -0.120 56.096 56.287 -0.118 0.000 1.153 70 K CB 0.248 32.684 32.500 -0.106 0.000 0.863 70 K HN -0.000 nan 8.250 nan 0.000 0.502 71 D N 0.500 120.816 120.400 -0.140 0.000 2.751 71 D HA -0.218 4.422 4.640 0.000 0.000 0.233 71 D C -0.730 175.595 176.300 0.041 0.000 1.149 71 D CA 0.598 54.578 54.000 -0.033 0.000 0.682 71 D CB -1.779 39.068 40.800 0.078 0.000 1.068 71 D HN 0.305 nan 8.370 nan 0.000 0.429 72 Y N -2.548 117.740 120.300 -0.019 0.000 3.225 72 Y HA -0.275 4.275 4.550 0.001 0.000 0.211 72 Y C 0.537 176.424 175.900 -0.022 0.000 1.223 72 Y CA 0.609 58.683 58.100 -0.044 0.000 1.284 72 Y CB -1.388 37.027 38.460 -0.075 0.000 1.367 72 Y HN 0.365 nan 8.280 nan 0.000 0.566 73 L N 0.147 121.388 121.223 0.031 0.000 2.408 73 L HA 0.347 4.687 4.340 0.000 0.000 0.268 73 L C 0.193 177.039 176.870 -0.039 0.000 0.986 73 L CA -1.182 53.648 54.840 -0.016 0.000 0.820 73 L CB 2.143 44.122 42.059 -0.134 0.000 1.303 73 L HN 0.042 nan 8.230 nan 0.000 0.411 74 K N 4.152 124.537 120.400 -0.024 0.000 2.416 74 K HA 0.208 4.528 4.320 0.000 0.000 0.283 74 K C -2.292 174.286 176.600 -0.036 0.000 1.037 74 K CA -1.194 55.080 56.287 -0.022 0.000 0.995 74 K CB 0.760 33.256 32.500 -0.007 0.000 0.938 74 K HN 0.173 nan 8.250 nan 0.000 0.475 75 P HA -0.070 nan 4.420 nan 0.000 0.262 75 P C -1.149 176.147 177.300 -0.005 0.000 1.182 75 P CA 0.467 63.557 63.100 -0.017 0.000 0.761 75 P CB 0.345 32.040 31.700 -0.009 0.000 0.795 76 D N -0.060 120.344 120.400 0.006 0.000 2.751 76 D HA -0.195 4.446 4.640 0.000 0.000 0.233 76 D C -0.060 176.249 176.300 0.014 0.000 1.149 76 D CA 0.972 54.985 54.000 0.020 0.000 0.682 76 D CB -0.942 39.872 40.800 0.023 0.000 1.068 76 D HN 0.470 nan 8.370 nan 0.000 0.429 77 D N 0.514 120.914 120.400 0.001 0.000 2.382 77 D HA 0.054 4.695 4.640 0.000 0.000 0.259 77 D C 1.239 177.551 176.300 0.020 0.000 1.224 77 D CA 0.299 54.303 54.000 0.006 0.000 0.894 77 D CB 0.789 41.587 40.800 -0.004 0.000 1.127 77 D HN 0.151 nan 8.370 nan 0.000 0.487 78 S N 3.905 119.619 115.700 0.023 0.000 2.481 78 S HA -0.098 4.372 4.470 0.000 0.000 0.231 78 S C 1.587 176.207 174.600 0.034 0.000 0.996 78 S CA 0.347 58.565 58.200 0.029 0.000 0.942 78 S CB 0.060 63.276 63.200 0.026 0.000 0.768 78 S HN 0.510 nan 8.310 nan 0.000 0.520 79 R N 0.744 121.265 120.500 0.035 0.000 2.276 79 R HA 0.181 4.521 4.340 0.000 0.000 0.203 79 R C -0.227 176.106 176.300 0.054 0.000 1.017 79 R CA 0.221 56.349 56.100 0.047 0.000 1.010 79 R CB -0.155 30.174 30.300 0.048 0.000 0.900 79 R HN 0.256 nan 8.270 nan 0.000 0.469 80 V N 1.983 121.922 119.914 0.040 0.000 2.389 80 V HA 0.051 4.172 4.120 0.000 0.000 0.264 80 V C 1.413 177.516 176.094 0.015 0.000 1.049 80 V CA 0.079 62.393 62.300 0.024 0.000 0.932 80 V CB 1.035 32.865 31.823 0.011 0.000 1.011 80 V HN 0.192 nan 8.190 nan 0.000 0.475 81 I N 3.732 124.278 120.570 -0.039 0.000 2.233 81 I HA 0.100 4.270 4.170 0.000 0.000 0.243 81 I C 1.118 177.163 176.117 -0.121 0.000 1.093 81 I CA 1.353 62.597 61.300 -0.094 0.000 1.380 81 I CB 0.093 37.977 38.000 -0.193 0.000 1.067 81 I HN 0.699 nan 8.210 nan 0.000 0.413 82 A N -0.313 122.421 122.820 -0.144 0.000 2.589 82 A HA 0.677 4.997 4.320 0.000 0.000 0.296 82 A C -1.311 176.344 177.584 0.117 0.000 1.062 82 A CA -0.439 51.573 52.037 -0.043 0.000 0.686 82 A CB 0.929 19.789 19.000 -0.233 0.000 1.282 82 A HN 0.487 nan 8.150 nan 0.000 0.404 83 H N -1.380 117.756 119.070 0.111 0.000 3.037 83 H HA 0.795 5.351 4.556 0.000 0.000 0.355 83 H C -0.167 175.279 175.328 0.197 0.000 1.263 83 H CA -0.110 56.028 56.048 0.150 0.000 1.129 83 H CB 1.050 30.847 29.762 0.058 0.000 1.861 83 H HN 0.838 nan 8.280 nan 0.000 0.546 84 T N -0.837 113.871 114.554 0.258 0.000 2.852 84 T HA 0.442 4.793 4.350 0.000 0.000 0.281 84 T C 0.160 175.002 174.700 0.237 0.000 0.993 84 T CA -1.151 61.041 62.100 0.153 0.000 0.933 84 T CB 0.964 69.954 68.868 0.203 0.000 1.187 84 T HN 0.663 nan 8.240 nan 0.000 0.559 85 K N -0.383 120.124 120.400 0.178 0.000 2.118 85 K HA 0.455 4.775 4.320 0.000 0.000 0.240 85 K C -0.466 176.274 176.600 0.233 0.000 1.035 85 K CA -0.816 55.593 56.287 0.202 0.000 0.899 85 K CB 0.209 32.791 32.500 0.136 0.000 1.085 85 K HN 0.383 nan 8.250 nan 0.000 0.498 86 L N 2.718 124.074 121.223 0.221 0.000 2.281 86 L HA 0.320 4.660 4.340 0.000 0.000 0.285 86 L C -0.617 176.383 176.870 0.216 0.000 1.074 86 L CA 0.120 55.113 54.840 0.253 0.000 0.817 86 L CB 0.167 42.384 42.059 0.262 0.000 1.168 86 L HN 0.464 nan 8.230 nan 0.000 0.434 87 I N 1.903 122.616 120.570 0.238 0.000 2.603 87 I HA 0.871 5.041 4.170 0.000 0.000 0.300 87 I C 0.417 176.667 176.117 0.222 0.000 1.017 87 I CA -0.691 60.730 61.300 0.201 0.000 1.098 87 I CB 1.780 39.901 38.000 0.203 0.000 1.279 87 I HN 0.598 nan 8.210 nan 0.000 0.437 88 G N 2.491 111.353 108.800 0.103 0.000 2.537 88 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 88 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 88 G C -0.282 174.444 174.900 -0.291 0.000 1.310 88 G CA -0.544 44.524 45.100 -0.053 0.000 1.027 88 G HN 0.911 nan 8.290 nan 0.000 0.505 89 S N -1.512 113.803 115.700 -0.641 0.000 2.562 89 S HA 0.434 4.904 4.470 0.000 0.000 0.281 89 S C 1.358 175.841 174.600 -0.195 0.000 1.333 89 S CA 0.488 58.319 58.200 -0.615 0.000 1.052 89 S CB 1.044 63.952 63.200 -0.487 0.000 0.884 89 S HN 2.373 nan 8.310 nan 0.000 0.506 90 G N 1.230 109.983 108.800 -0.078 0.000 2.184 90 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 90 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 90 G C -0.184 174.720 174.900 0.007 0.000 0.975 90 G CA 0.483 45.572 45.100 -0.019 0.000 0.642 90 G HN 0.814 nan 8.290 nan 0.000 0.536 91 E N -0.500 119.715 120.200 0.025 0.000 2.232 91 E HA 0.723 5.073 4.350 0.000 0.000 0.265 91 E C -0.067 176.581 176.600 0.080 0.000 1.001 91 E CA -0.753 55.675 56.400 0.048 0.000 0.870 91 E CB 1.298 31.032 29.700 0.056 0.000 1.175 91 E HN 0.165 nan 8.360 nan 0.000 0.407 92 K N 0.909 121.347 120.400 0.063 0.000 2.527 92 K HA 0.433 4.753 4.320 0.000 0.000 0.260 92 K C -2.156 174.470 176.600 0.045 0.000 0.937 92 K CA -0.490 55.830 56.287 0.055 0.000 0.826 92 K CB 1.955 34.470 32.500 0.026 0.000 1.359 92 K HN 0.396 nan 8.250 nan 0.000 0.434 93 D N 0.386 120.808 120.400 0.037 0.000 2.655 93 D HA 0.578 5.218 4.640 0.000 0.000 0.229 93 D C -1.628 174.662 176.300 -0.017 0.000 1.229 93 D CA -0.266 53.748 54.000 0.022 0.000 0.807 93 D CB 2.037 42.872 40.800 0.059 0.000 1.514 93 D HN 0.440 nan 8.370 nan 0.000 0.444 94 S N 0.436 116.112 115.700 -0.040 0.000 2.548 94 S HA 0.706 5.176 4.470 0.000 0.000 0.286 94 S C -1.490 173.068 174.600 -0.070 0.000 1.098 94 S CA -0.744 57.403 58.200 -0.087 0.000 0.930 94 S CB 1.932 65.068 63.200 -0.107 0.000 1.070 94 S HN 0.401 nan 8.310 nan 0.000 0.480 95 V N 2.438 122.303 119.914 -0.081 0.000 2.588 95 V HA 0.710 4.830 4.120 0.000 0.000 0.304 95 V C -0.893 175.194 176.094 -0.011 0.000 1.042 95 V CA -0.045 62.247 62.300 -0.013 0.000 0.877 95 V CB 2.009 33.873 31.823 0.068 0.000 0.996 95 V HN 0.936 nan 8.190 nan 0.000 0.425 96 T N 8.030 122.583 114.554 -0.001 0.000 2.797 96 T HA 0.728 5.078 4.350 0.000 0.000 0.279 96 T C -0.793 173.953 174.700 0.077 0.000 0.991 96 T CA -0.070 61.993 62.100 -0.062 0.000 0.979 96 T CB 0.862 69.667 68.868 -0.105 0.000 0.943 96 T HN 0.667 nan 8.240 nan 0.000 0.444 97 F N -0.064 119.900 119.950 0.024 0.000 2.620 97 F HA 0.741 5.269 4.527 0.000 0.000 0.320 97 F C -0.535 175.295 175.800 0.049 0.000 1.069 97 F CA -1.549 56.477 58.000 0.044 0.000 0.953 97 F CB 0.865 39.910 39.000 0.074 0.000 1.322 97 F HN 0.242 nan 8.300 nan 0.000 0.479 98 D N 1.045 121.574 120.400 0.214 0.000 2.348 98 D HA 0.170 4.810 4.640 0.000 0.000 0.253 98 D C 0.873 177.278 176.300 0.176 0.000 1.161 98 D CA -0.044 54.024 54.000 0.112 0.000 0.876 98 D CB 1.996 42.858 40.800 0.102 0.000 1.160 98 D HN 0.465 nan 8.370 nan 0.000 0.459 99 V N 3.214 123.162 119.914 0.058 0.000 2.970 99 V HA -0.183 3.937 4.120 0.000 0.000 0.260 99 V C 2.227 178.363 176.094 0.070 0.000 1.100 99 V CA 1.886 64.223 62.300 0.063 0.000 1.122 99 V CB -0.469 31.348 31.823 -0.009 0.000 0.721 99 V HN 0.686 nan 8.190 nan 0.000 0.483 100 S N -0.323 115.417 115.700 0.066 0.000 2.507 100 S HA -0.118 4.352 4.470 0.000 0.000 0.235 100 S C 1.639 176.279 174.600 0.067 0.000 0.988 100 S CA 0.695 58.929 58.200 0.057 0.000 0.944 100 S CB -0.384 62.844 63.200 0.047 0.000 0.762 100 S HN 0.640 nan 8.310 nan 0.000 0.526 101 K N 0.605 121.057 120.400 0.086 0.000 2.525 101 K HA 0.254 4.575 4.320 0.000 0.000 0.192 101 K C -0.073 176.552 176.600 0.042 0.000 1.029 101 K CA 0.245 56.575 56.287 0.072 0.000 1.029 101 K CB -0.146 32.403 32.500 0.081 0.000 0.814 101 K HN 0.438 nan 8.250 nan 0.000 0.503 102 L N 2.001 123.239 121.223 0.024 0.000 2.329 102 L HA 0.341 4.682 4.340 0.000 0.000 0.279 102 L C -0.256 176.680 176.870 0.109 0.000 1.014 102 L CA -0.945 53.877 54.840 -0.029 0.000 0.814 102 L CB 1.545 43.496 42.059 -0.179 0.000 1.257 102 L HN -0.007 nan 8.230 nan 0.000 0.424 103 K N 1.162 121.710 120.400 0.246 0.000 2.328 103 K HA 0.485 4.805 4.320 0.000 0.000 0.246 103 K C -0.781 175.934 176.600 0.193 0.000 0.955 103 K CA -0.889 55.500 56.287 0.171 0.000 0.817 103 K CB 2.525 35.104 32.500 0.132 0.000 1.208 103 K HN 0.470 nan 8.250 nan 0.000 0.432 104 E N 0.222 120.490 120.200 0.114 0.000 2.384 104 E HA 0.150 4.501 4.350 0.000 0.000 0.266 104 E C 0.483 177.123 176.600 0.067 0.000 1.012 104 E CA 1.163 57.617 56.400 0.090 0.000 0.901 104 E CB 0.267 30.001 29.700 0.058 0.000 0.967 104 E HN 0.874 nan 8.360 nan 0.000 0.435 105 G N 3.584 112.414 108.800 0.050 0.000 2.195 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 105 G C 0.146 175.028 174.900 -0.030 0.000 0.984 105 G CA 0.378 45.485 45.100 0.013 0.000 0.633 105 G HN 0.590 nan 8.290 nan 0.000 0.525 106 E N 0.601 120.765 120.200 -0.059 0.000 2.191 106 E HA 0.569 4.919 4.350 0.000 0.000 0.278 106 E C 0.145 176.494 176.600 -0.417 0.000 0.972 106 E CA -0.591 55.656 56.400 -0.255 0.000 0.804 106 E CB 0.604 30.105 29.700 -0.332 0.000 1.110 106 E HN 0.360 nan 8.360 nan 0.000 0.394 107 Q N 2.674 122.254 119.800 -0.367 0.000 2.293 107 Q HA 0.176 4.516 4.340 0.000 0.000 0.263 107 Q C -1.319 174.403 176.000 -0.463 0.000 1.002 107 Q CA 0.080 55.715 55.803 -0.280 0.000 0.910 107 Q CB 0.639 29.289 28.738 -0.146 0.000 1.185 107 Q HN 0.437 nan 8.270 nan 0.000 0.401 108 Y N 1.484 121.802 120.300 0.030 0.000 2.487 108 Y HA 0.504 5.054 4.550 0.000 0.000 0.337 108 Y C 0.070 176.001 175.900 0.052 0.000 1.076 108 Y CA -0.976 57.148 58.100 0.039 0.000 1.115 108 Y CB 1.236 39.722 38.460 0.043 0.000 1.235 108 Y HN 0.394 nan 8.280 nan 0.000 0.468 109 M N 3.576 123.306 119.600 0.217 0.000 2.395 109 M HA 0.378 4.859 4.480 0.000 0.000 0.307 109 M C -1.111 175.300 176.300 0.185 0.000 1.091 109 M CA -1.118 54.275 55.300 0.155 0.000 0.919 109 M CB 1.440 34.121 32.600 0.135 0.000 1.662 109 M HN 0.624 nan 8.290 nan 0.000 0.440 110 F N 1.739 121.686 119.950 -0.004 0.000 2.470 110 F HA 0.977 5.505 4.527 0.000 0.000 0.329 110 F C -0.906 174.850 175.800 -0.075 0.000 1.072 110 F CA -1.139 56.584 58.000 -0.461 0.000 0.989 110 F CB 1.103 39.684 39.000 -0.697 0.000 1.193 110 F HN 0.531 nan 8.300 nan 0.000 0.481 111 F N -0.289 119.668 119.950 0.011 0.000 2.858 111 F HA 0.544 5.072 4.527 0.000 0.000 0.319 111 F C -1.646 174.330 175.800 0.293 0.000 1.166 111 F CA -1.969 56.148 58.000 0.195 0.000 0.899 111 F CB 0.451 39.466 39.000 0.025 0.000 1.332 111 F HN 0.844 nan 8.300 nan 0.000 0.461 112 C N 1.588 121.162 119.300 0.456 0.000 2.329 112 C HA 0.638 5.098 4.460 0.000 0.000 0.329 112 C C 1.343 176.552 174.990 0.364 0.000 1.275 112 C CA 0.597 59.828 59.018 0.355 0.000 1.726 112 C CB 0.512 28.389 27.740 0.228 0.000 2.291 112 C HN 1.040 nan 8.230 nan 0.000 0.514 113 T N 2.155 116.898 114.554 0.315 0.000 3.107 113 T HA 0.150 4.500 4.350 0.000 0.000 0.249 113 T C 0.298 175.024 174.700 0.043 0.000 1.096 113 T CA -0.160 62.078 62.100 0.230 0.000 1.012 113 T CB -0.331 68.686 68.868 0.248 0.000 0.977 113 T HN 0.618 nan 8.240 nan 0.000 0.527 114 F N 3.807 123.650 119.950 -0.179 0.000 2.572 114 F HA 0.327 4.854 4.527 0.000 0.000 0.370 114 F C -2.350 173.053 175.800 -0.661 0.000 1.103 114 F CA -2.508 55.122 58.000 -0.617 0.000 1.286 114 F CB 0.340 38.895 39.000 -0.742 0.000 1.105 114 F HN -0.047 nan 8.300 nan 0.000 0.583 115 P HA 0.101 nan 4.420 nan 0.000 0.260 115 P C 0.476 177.755 177.300 -0.035 0.000 1.172 115 P CA 1.944 64.817 63.100 -0.378 0.000 0.760 115 P CB 0.321 31.720 31.700 -0.502 0.000 0.773 116 G N 2.546 111.358 108.800 0.021 0.000 2.347 116 G HA2 -0.359 3.601 3.960 0.000 0.000 0.247 116 G HA3 -0.359 3.601 3.960 0.000 0.000 0.247 116 G C 1.168 176.194 174.900 0.210 0.000 1.037 116 G CA 0.331 45.499 45.100 0.114 0.000 0.622 116 G HN 0.677 nan 8.290 nan 0.000 0.521 117 H N 1.186 120.295 119.070 0.065 0.000 2.457 117 H HA -0.022 4.534 4.556 0.001 0.000 0.294 117 H C 2.932 178.253 175.328 -0.012 0.000 1.064 117 H CA 1.383 57.446 56.048 0.025 0.000 1.330 117 H CB 0.108 29.907 29.762 0.062 0.000 1.395 117 H HN 0.664 nan 8.280 nan 0.000 0.541 118 S N 0.924 116.703 115.700 0.131 0.000 2.442 118 S HA -0.097 4.373 4.470 0.000 0.000 0.236 118 S C 2.383 176.988 174.600 0.008 0.000 1.007 118 S CA 0.541 58.783 58.200 0.071 0.000 0.965 118 S CB -0.203 63.005 63.200 0.013 0.000 0.773 118 S HN 0.443 nan 8.310 nan 0.000 0.504 119 A N 2.002 124.823 122.820 0.002 0.000 1.927 119 A HA -0.005 4.316 4.320 0.000 0.000 0.220 119 A C 2.253 179.822 177.584 -0.026 0.000 1.185 119 A CA 1.803 53.830 52.037 -0.018 0.000 0.639 119 A CB -0.640 18.354 19.000 -0.010 0.000 0.820 119 A HN 0.593 nan 8.150 nan 0.000 0.451 120 L N -2.406 118.796 121.223 -0.036 0.000 2.500 120 L HA 0.250 4.590 4.340 0.000 0.000 0.219 120 L C 0.728 177.564 176.870 -0.057 0.000 1.057 120 L CA -0.003 54.806 54.840 -0.052 0.000 0.854 120 L CB -0.017 41.993 42.059 -0.081 0.000 1.078 120 L HN 0.278 nan 8.230 nan 0.000 0.480 121 M N 2.454 121.997 119.600 -0.095 0.000 2.852 121 M HA 0.231 4.711 4.480 0.000 0.000 0.321 121 M C -0.655 175.727 176.300 0.136 0.000 1.337 121 M CA 0.205 55.401 55.300 -0.173 0.000 1.406 121 M CB 0.023 32.273 32.600 -0.582 0.000 1.152 121 M HN 0.072 nan 8.290 nan 0.000 0.508 122 K N 0.320 120.812 120.400 0.153 0.000 2.551 122 K HA 0.946 5.266 4.320 0.000 0.000 0.269 122 K C -0.921 175.474 176.600 -0.341 0.000 0.949 122 K CA -1.075 55.205 56.287 -0.013 0.000 0.849 122 K CB 2.210 34.689 32.500 -0.035 0.000 1.411 122 K HN 0.388 nan 8.250 nan 0.000 0.432 123 G N 0.258 108.501 108.800 -0.929 0.000 2.623 123 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 123 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 123 G C -1.298 173.173 174.900 -0.715 0.000 1.437 123 G CA -0.663 43.816 45.100 -1.035 0.000 0.798 123 G HN 0.785 nan 8.290 nan 0.000 0.488 124 T N -1.529 112.918 114.554 -0.178 0.000 2.909 124 T HA 0.709 5.059 4.350 0.000 0.000 0.286 124 T C -0.258 174.622 174.700 0.299 0.000 1.002 124 T CA -0.595 61.539 62.100 0.056 0.000 1.074 124 T CB 1.742 70.649 68.868 0.064 0.000 0.984 124 T HN 0.844 nan 8.240 nan 0.000 0.495 125 L N 1.604 123.021 121.223 0.323 0.000 2.381 125 L HA 0.785 5.125 4.340 0.000 0.000 0.268 125 L C -0.653 176.379 176.870 0.270 0.000 0.997 125 L CA -0.318 54.716 54.840 0.323 0.000 0.818 125 L CB 2.395 44.664 42.059 0.349 0.000 1.310 125 L HN 0.926 nan 8.230 nan 0.000 0.416 126 T N 4.635 119.294 114.554 0.175 0.000 2.933 126 T HA 0.361 4.711 4.350 0.000 0.000 0.305 126 T C -1.578 173.171 174.700 0.081 0.000 1.092 126 T CA -0.506 61.698 62.100 0.174 0.000 1.008 126 T CB 1.352 70.294 68.868 0.124 0.000 1.102 126 T HN 0.519 nan 8.240 nan 0.000 0.469 127 L N 5.202 126.485 121.223 0.100 0.000 2.260 127 L HA 0.605 4.945 4.340 0.000 0.000 0.289 127 L C -0.373 176.520 176.870 0.038 0.000 1.057 127 L CA 0.087 54.945 54.840 0.030 0.000 0.811 127 L CB 0.325 42.415 42.059 0.051 0.000 1.184 127 L HN 0.767 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.512 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543