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 2ib0_1_A DATA FIRST_RESID 17 DATA SEQUENCE SEGSADNAAL CDALAVEHAT IYGYGIVSAL SPPGVNFLVA DALKQHRHRR DATA SEQUENCE DDVIVMLSAR GVTAPIAAAG YQLPMQVSSA ADAARLAVRM ENDGATAWRA DATA SEQUENCE VVEHAETADD RVFASTALTE SAVMATRWNR VLGAWPITAA FP 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.593 174.600 -0.012 0.000 1.055 17 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 17 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 18 E N 2.108 122.310 120.200 0.003 0.000 2.072 18 E HA 0.059 4.408 4.350 -0.002 0.000 0.190 18 E C 1.889 178.496 176.600 0.013 0.000 0.982 18 E CA 1.579 57.990 56.400 0.017 0.000 0.803 18 E CB -0.726 28.992 29.700 0.030 0.000 0.755 18 E HN 0.794 nan 8.360 nan 0.000 0.453 19 G N 0.567 109.370 108.800 0.006 0.000 2.430 19 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 19 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 19 G C 1.742 176.637 174.900 -0.010 0.000 1.146 19 G CA 0.716 45.819 45.100 0.005 0.000 0.793 19 G HN 0.264 nan 8.290 nan 0.000 0.537 20 S N 0.794 116.482 115.700 -0.020 0.000 2.365 20 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 20 S C 2.731 177.292 174.600 -0.065 0.000 1.039 20 S CA 1.908 60.086 58.200 -0.036 0.000 1.033 20 S CB -0.428 62.751 63.200 -0.036 0.000 0.887 20 S HN 0.522 nan 8.310 nan 0.000 0.447 21 A N 0.804 123.568 122.820 -0.094 0.000 1.930 21 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 21 A C 1.954 179.455 177.584 -0.138 0.000 1.175 21 A CA 1.827 53.741 52.037 -0.206 0.000 0.627 21 A CB -0.924 17.872 19.000 -0.340 0.000 0.815 21 A HN 0.608 nan 8.150 nan 0.000 0.443 22 D N 0.411 120.798 120.400 -0.022 0.000 2.087 22 D HA -0.173 4.466 4.640 -0.002 0.000 0.192 22 D C 1.604 177.910 176.300 0.010 0.000 0.993 22 D CA 1.638 55.663 54.000 0.040 0.000 0.828 22 D CB -0.283 40.547 40.800 0.050 0.000 0.968 22 D HN 0.332 nan 8.370 nan 0.000 0.448 23 N N 0.429 119.123 118.700 -0.010 0.000 2.104 23 N HA -0.131 4.607 4.740 -0.002 0.000 0.190 23 N C 1.712 177.203 175.510 -0.032 0.000 1.024 23 N CA 1.567 54.607 53.050 -0.016 0.000 0.853 23 N CB -0.692 37.785 38.487 -0.017 0.000 1.008 23 N HN 0.271 nan 8.380 nan 0.000 0.424 24 A N 0.774 123.564 122.820 -0.052 0.000 1.902 24 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 24 A C 2.345 179.888 177.584 -0.069 0.000 1.181 24 A CA 1.960 53.958 52.037 -0.065 0.000 0.623 24 A CB -0.879 18.068 19.000 -0.089 0.000 0.818 24 A HN 0.325 nan 8.150 nan 0.000 0.443 25 A N -0.776 122.007 122.820 -0.061 0.000 1.898 25 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 25 A C 2.119 179.644 177.584 -0.099 0.000 1.181 25 A CA 1.699 53.710 52.037 -0.044 0.000 0.620 25 A CB -0.507 18.534 19.000 0.069 0.000 0.819 25 A HN 0.646 nan 8.150 nan 0.000 0.442 26 L N -0.697 120.488 121.223 -0.064 0.000 2.179 26 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 26 L C 2.372 179.180 176.870 -0.102 0.000 1.096 26 L CA 1.637 56.426 54.840 -0.085 0.000 0.779 26 L CB -0.652 41.411 42.059 0.008 0.000 0.922 26 L HN 0.445 nan 8.230 nan 0.000 0.443 27 C N -0.078 119.183 119.300 -0.064 0.000 2.432 27 C HA -0.152 4.307 4.460 -0.002 0.000 0.277 27 C C 2.344 177.292 174.990 -0.071 0.000 1.249 27 C CA 0.872 59.863 59.018 -0.046 0.000 1.725 27 C CB -1.000 26.726 27.740 -0.023 0.000 2.028 27 C HN 0.567 nan 8.230 nan 0.000 0.477 28 D N 0.842 121.184 120.400 -0.098 0.000 2.149 28 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 28 D C 2.223 178.407 176.300 -0.193 0.000 0.990 28 D CA 1.741 55.673 54.000 -0.114 0.000 0.839 28 D CB -0.409 40.322 40.800 -0.114 0.000 0.948 28 D HN 0.548 nan 8.370 nan 0.000 0.460 29 A N 0.435 123.056 122.820 -0.332 0.000 1.930 29 A HA -0.051 4.268 4.320 -0.002 0.000 0.215 29 A C 2.087 179.464 177.584 -0.346 0.000 1.176 29 A CA 0.524 52.196 52.037 -0.609 0.000 0.632 29 A CB -0.484 17.720 19.000 -1.327 0.000 0.819 29 A HN 0.217 nan 8.150 nan 0.000 0.445 30 L N 0.057 121.162 121.223 -0.197 0.000 2.046 30 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 30 L C 2.571 179.359 176.870 -0.137 0.000 1.077 30 L CA 2.213 56.986 54.840 -0.113 0.000 0.747 30 L CB -0.852 41.170 42.059 -0.060 0.000 0.896 30 L HN 0.323 nan 8.230 nan 0.000 0.432 31 A N -1.207 121.595 122.820 -0.029 0.000 1.933 31 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 31 A C 2.268 179.850 177.584 -0.002 0.000 1.175 31 A CA 1.905 53.988 52.037 0.076 0.000 0.628 31 A CB -1.042 18.002 19.000 0.073 0.000 0.814 31 A HN 0.318 nan 8.150 nan 0.000 0.444 32 V N 0.197 120.068 119.914 -0.072 0.000 2.358 32 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 32 V C 2.578 178.634 176.094 -0.064 0.000 1.047 32 V CA 2.042 64.290 62.300 -0.086 0.000 1.035 32 V CB -0.693 31.069 31.823 -0.102 0.000 0.658 32 V HN 0.501 nan 8.190 nan 0.000 0.452 33 E N -0.125 120.067 120.200 -0.012 0.000 2.049 33 E HA -0.250 4.099 4.350 -0.002 0.000 0.198 33 E C 2.074 178.667 176.600 -0.013 0.000 1.007 33 E CA 1.915 58.345 56.400 0.050 0.000 0.809 33 E CB -0.536 29.229 29.700 0.110 0.000 0.749 33 E HN 0.768 nan 8.360 nan 0.000 0.450 34 H N 0.302 119.381 119.070 0.015 0.000 2.319 34 H HA -0.109 4.446 4.556 -0.002 0.000 0.297 34 H C 2.009 177.195 175.328 -0.237 0.000 1.097 34 H CA 1.418 57.460 56.048 -0.010 0.000 1.285 34 H CB -0.012 29.800 29.762 0.083 0.000 1.368 34 H HN 0.235 nan 8.280 nan 0.000 0.495 35 A N -0.013 122.550 122.820 -0.428 0.000 1.969 35 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 35 A C 2.333 179.732 177.584 -0.309 0.000 1.169 35 A CA 1.900 53.427 52.037 -0.849 0.000 0.635 35 A CB -0.640 17.898 19.000 -0.771 0.000 0.810 35 A HN 0.374 nan 8.150 nan 0.000 0.445 36 T N 0.103 114.542 114.554 -0.192 0.000 2.812 36 T HA -0.016 4.333 4.350 -0.002 0.000 0.264 36 T C 1.778 176.434 174.700 -0.073 0.000 1.042 36 T CA 1.363 63.348 62.100 -0.191 0.000 1.140 36 T CB -0.342 68.348 68.868 -0.296 0.000 0.870 36 T HN 0.414 nan 8.240 nan 0.000 0.445 37 I N 0.252 120.833 120.570 0.019 0.000 2.226 37 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 37 I C 2.228 178.449 176.117 0.174 0.000 1.100 37 I CA 1.454 62.841 61.300 0.145 0.000 1.374 37 I CB -0.390 37.723 38.000 0.187 0.000 1.057 37 I HN 0.243 nan 8.210 nan 0.000 0.413 38 Y N 1.608 121.920 120.300 0.019 0.000 2.165 38 Y HA -0.208 4.340 4.550 -0.002 0.000 0.286 38 Y C 2.366 178.268 175.900 0.003 0.000 1.155 38 Y CA 1.704 59.830 58.100 0.043 0.000 1.164 38 Y CB -0.736 37.772 38.460 0.080 0.000 0.978 38 Y HN 0.088 nan 8.280 nan 0.000 0.513 39 G N -1.530 107.238 108.800 -0.052 0.000 2.422 39 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 39 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 39 G C 1.339 176.088 174.900 -0.251 0.000 1.140 39 G CA 0.717 45.685 45.100 -0.221 0.000 0.775 39 G HN 0.565 nan 8.290 nan 0.000 0.545 40 Y N 1.168 121.386 120.300 -0.137 0.000 2.439 40 Y HA 0.032 4.581 4.550 -0.001 0.000 0.292 40 Y C 2.906 178.764 175.900 -0.069 0.000 1.130 40 Y CA 0.346 58.389 58.100 -0.096 0.000 1.254 40 Y CB 0.076 38.519 38.460 -0.029 0.000 1.000 40 Y HN 0.241 nan 8.280 nan 0.000 0.554 41 G N 0.253 109.078 108.800 0.041 0.000 2.440 41 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 41 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 41 G C 1.459 176.321 174.900 -0.064 0.000 1.154 41 G CA 1.417 46.505 45.100 -0.019 0.000 0.767 41 G HN 0.312 nan 8.290 nan 0.000 0.552 42 I N 0.321 120.800 120.570 -0.152 0.000 2.286 42 I HA -0.061 4.108 4.170 -0.002 0.000 0.245 42 I C 2.831 178.900 176.117 -0.079 0.000 1.104 42 I CA 0.395 61.612 61.300 -0.138 0.000 1.397 42 I CB -0.426 37.454 38.000 -0.199 0.000 1.072 42 I HN 0.016 nan 8.210 nan 0.000 0.417 43 V N -0.145 119.712 119.914 -0.096 0.000 2.282 43 V HA -0.367 3.752 4.120 -0.002 0.000 0.249 43 V C 2.659 178.801 176.094 0.079 0.000 1.057 43 V CA 2.370 64.635 62.300 -0.058 0.000 1.032 43 V CB -0.979 30.758 31.823 -0.143 0.000 0.645 43 V HN 0.546 nan 8.190 nan 0.000 0.447 44 S N -0.267 115.505 115.700 0.118 0.000 2.356 44 S HA -0.187 4.282 4.470 -0.002 0.000 0.223 44 S C 2.134 176.778 174.600 0.075 0.000 1.032 44 S CA 1.672 59.949 58.200 0.128 0.000 1.005 44 S CB -0.410 62.861 63.200 0.118 0.000 0.867 44 S HN 0.629 nan 8.310 nan 0.000 0.449 45 A N 0.944 123.785 122.820 0.035 0.000 1.940 45 A HA 0.047 4.366 4.320 -0.002 0.000 0.219 45 A C 2.230 179.824 177.584 0.017 0.000 1.176 45 A CA 1.464 53.511 52.037 0.016 0.000 0.631 45 A CB -0.654 18.341 19.000 -0.007 0.000 0.814 45 A HN 0.583 nan 8.150 nan 0.000 0.446 46 L N -0.676 120.558 121.223 0.019 0.000 2.102 46 L HA -0.002 4.337 4.340 -0.002 0.000 0.202 46 L C 1.393 178.290 176.870 0.045 0.000 1.076 46 L CA 0.117 54.969 54.840 0.020 0.000 0.761 46 L CB -0.502 41.564 42.059 0.011 0.000 0.921 46 L HN 0.179 nan 8.230 nan 0.000 0.444 47 S N 0.015 115.775 115.700 0.099 0.000 2.525 47 S HA -0.037 4.432 4.470 -0.002 0.000 0.282 47 S C -2.081 172.586 174.600 0.113 0.000 1.324 47 S CA -0.819 57.489 58.200 0.181 0.000 1.025 47 S CB -0.357 63.014 63.200 0.285 0.000 0.820 47 S HN 0.067 nan 8.310 nan 0.000 0.514 48 P HA -0.014 nan 4.420 nan 0.000 0.257 48 P C -1.846 175.516 177.300 0.103 0.000 1.153 48 P CA -0.674 62.489 63.100 0.106 0.000 0.762 48 P CB -0.140 31.659 31.700 0.165 0.000 0.743 49 P HA -0.237 nan 4.420 nan 0.000 0.218 49 P C 1.581 178.871 177.300 -0.017 0.000 1.150 49 P CA 2.069 65.167 63.100 -0.005 0.000 0.841 49 P CB -0.423 31.261 31.700 -0.026 0.000 0.784 50 G N -0.383 108.439 108.800 0.036 0.000 2.516 50 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.221 50 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.221 50 G C 1.110 176.051 174.900 0.068 0.000 1.107 50 G CA 1.148 46.285 45.100 0.061 0.000 0.747 50 G HN 0.443 nan 8.290 nan 0.000 0.567 51 V N -1.716 118.253 119.914 0.091 0.000 3.159 51 V HA 0.233 4.352 4.120 -0.002 0.000 0.333 51 V C 1.215 177.345 176.094 0.060 0.000 1.424 51 V CA 0.038 62.368 62.300 0.049 0.000 1.125 51 V CB -0.338 31.527 31.823 0.071 0.000 1.075 51 V HN 0.300 nan 8.190 nan 0.000 0.482 52 N N 0.066 118.766 118.700 -0.000 0.000 2.459 52 N HA -0.069 4.670 4.740 -0.002 0.000 0.181 52 N C 1.394 176.909 175.510 0.009 0.000 1.046 52 N CA 0.998 54.046 53.050 -0.003 0.000 0.904 52 N CB -0.241 38.243 38.487 -0.005 0.000 0.964 52 N HN 0.485 nan 8.380 nan 0.000 0.444 53 F N 1.638 121.584 119.950 -0.005 0.000 2.126 53 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 53 F C 2.268 178.031 175.800 -0.062 0.000 1.096 53 F CA 0.480 58.459 58.000 -0.035 0.000 1.255 53 F CB -0.752 38.216 39.000 -0.052 0.000 0.997 53 F HN 0.013 nan 8.300 nan 0.000 0.479 54 L N -0.368 120.910 121.223 0.091 0.000 2.027 54 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 54 L C 2.292 179.197 176.870 0.057 0.000 1.074 54 L CA 1.418 56.214 54.840 -0.073 0.000 0.745 54 L CB -0.965 40.841 42.059 -0.421 0.000 0.898 54 L HN -0.041 nan 8.230 nan 0.000 0.433 55 V N 0.144 120.168 119.914 0.183 0.000 2.261 55 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 55 V C 2.810 178.932 176.094 0.046 0.000 1.047 55 V CA 1.735 64.170 62.300 0.225 0.000 1.015 55 V CB -1.462 30.534 31.823 0.288 0.000 0.642 55 V HN 0.599 nan 8.190 nan 0.000 0.446 56 A N -0.102 122.761 122.820 0.072 0.000 1.892 56 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 56 A C 2.006 179.600 177.584 0.017 0.000 1.188 56 A CA 2.299 54.368 52.037 0.053 0.000 0.631 56 A CB -0.810 18.246 19.000 0.093 0.000 0.822 56 A HN 0.547 nan 8.150 nan 0.000 0.447 57 D N -0.112 120.297 120.400 0.015 0.000 2.106 57 D HA -0.121 4.518 4.640 -0.002 0.000 0.191 57 D C 2.297 178.558 176.300 -0.065 0.000 0.997 57 D CA 1.867 55.850 54.000 -0.029 0.000 0.834 57 D CB -0.558 40.218 40.800 -0.041 0.000 0.956 57 D HN 0.419 nan 8.370 nan 0.000 0.448 58 A N 0.392 123.156 122.820 -0.093 0.000 1.908 58 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 58 A C 2.455 179.983 177.584 -0.095 0.000 1.181 58 A CA 1.088 53.033 52.037 -0.154 0.000 0.627 58 A CB -0.846 17.912 19.000 -0.405 0.000 0.818 58 A HN 0.242 nan 8.150 nan 0.000 0.445 59 L N -0.681 120.450 121.223 -0.153 0.000 2.093 59 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 59 L C 2.676 179.587 176.870 0.069 0.000 1.085 59 L CA 1.898 56.735 54.840 -0.006 0.000 0.755 59 L CB -0.310 41.751 42.059 0.004 0.000 0.904 59 L HN 0.519 nan 8.230 nan 0.000 0.435 60 K N 0.035 120.452 120.400 0.028 0.000 2.057 60 K HA -0.255 4.063 4.320 -0.002 0.000 0.206 60 K C 2.137 178.758 176.600 0.035 0.000 1.050 60 K CA 1.523 57.834 56.287 0.040 0.000 0.935 60 K CB -0.088 32.418 32.500 0.011 0.000 0.715 60 K HN 0.266 nan 8.250 nan 0.000 0.439 61 Q N -0.130 119.643 119.800 -0.044 0.000 2.061 61 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 61 Q C 1.980 177.917 176.000 -0.105 0.000 0.984 61 Q CA 1.684 57.412 55.803 -0.125 0.000 0.846 61 Q CB -0.091 28.503 28.738 -0.241 0.000 0.902 61 Q HN 0.541 nan 8.270 nan 0.000 0.421 62 H N -0.158 118.942 119.070 0.051 0.000 2.357 62 H HA -0.025 4.531 4.556 -0.001 0.000 0.301 62 H C 2.264 177.663 175.328 0.119 0.000 1.082 62 H CA 1.436 57.544 56.048 0.100 0.000 1.342 62 H CB 0.039 29.879 29.762 0.129 0.000 1.389 62 H HN 0.284 nan 8.280 nan 0.000 0.511 63 R N -0.252 120.387 120.500 0.232 0.000 2.081 63 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 63 R C 2.426 178.825 176.300 0.165 0.000 1.131 63 R CA 1.032 57.244 56.100 0.186 0.000 0.960 63 R CB -0.304 30.091 30.300 0.157 0.000 0.856 63 R HN 0.430 nan 8.270 nan 0.000 0.436 64 H N 0.935 120.049 119.070 0.074 0.000 2.326 64 H HA -0.073 4.482 4.556 -0.002 0.000 0.301 64 H C 2.148 177.530 175.328 0.090 0.000 1.081 64 H CA 1.701 57.786 56.048 0.060 0.000 1.334 64 H CB 0.115 29.888 29.762 0.018 0.000 1.385 64 H HN 0.085 nan 8.280 nan 0.000 0.504 65 R N 0.749 121.362 120.500 0.188 0.000 2.083 65 R HA -0.160 4.179 4.340 -0.002 0.000 0.237 65 R C 2.754 179.191 176.300 0.229 0.000 1.137 65 R CA 1.759 57.972 56.100 0.189 0.000 0.951 65 R CB -0.262 30.087 30.300 0.081 0.000 0.851 65 R HN 0.289 nan 8.270 nan 0.000 0.434 66 R N 0.420 121.028 120.500 0.180 0.000 2.094 66 R HA -0.187 4.152 4.340 -0.002 0.000 0.239 66 R C 1.369 177.714 176.300 0.074 0.000 1.137 66 R CA 2.368 58.534 56.100 0.111 0.000 0.943 66 R CB -0.440 29.902 30.300 0.070 0.000 0.850 66 R HN 0.275 nan 8.270 nan 0.000 0.433 67 D N 0.635 121.062 120.400 0.045 0.000 2.123 67 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 67 D C 1.599 177.877 176.300 -0.038 0.000 0.992 67 D CA 1.345 55.344 54.000 -0.002 0.000 0.833 67 D CB -0.576 40.198 40.800 -0.044 0.000 0.954 67 D HN 0.304 nan 8.370 nan 0.000 0.455 68 D N 0.010 120.374 120.400 -0.061 0.000 2.133 68 D HA -0.112 4.526 4.640 -0.002 0.000 0.195 68 D C 2.222 178.463 176.300 -0.098 0.000 0.997 68 D CA 0.514 54.482 54.000 -0.054 0.000 0.840 68 D CB -0.217 40.657 40.800 0.124 0.000 0.947 68 D HN 0.071 nan 8.370 nan 0.000 0.452 69 V N 0.875 120.794 119.914 0.008 0.000 2.427 69 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 69 V C 2.477 178.567 176.094 -0.007 0.000 1.051 69 V CA 0.868 63.171 62.300 0.006 0.000 1.048 69 V CB -0.306 31.634 31.823 0.196 0.000 0.666 69 V HN 0.210 nan 8.190 nan 0.000 0.456 70 I N -0.231 120.348 120.570 0.014 0.000 2.208 70 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 70 I C 2.396 178.508 176.117 -0.008 0.000 1.097 70 I CA 1.375 62.688 61.300 0.020 0.000 1.363 70 I CB -0.437 37.592 38.000 0.048 0.000 1.051 70 I HN 0.155 nan 8.210 nan 0.000 0.413 71 V N 0.478 120.372 119.914 -0.033 0.000 2.295 71 V HA -0.323 3.796 4.120 -0.002 0.000 0.246 71 V C 2.462 178.519 176.094 -0.062 0.000 1.049 71 V CA 2.018 64.290 62.300 -0.045 0.000 1.024 71 V CB -0.482 31.307 31.823 -0.057 0.000 0.648 71 V HN 0.370 nan 8.190 nan 0.000 0.447 72 M N -0.733 118.805 119.600 -0.103 0.000 2.080 72 M HA -0.211 4.268 4.480 -0.002 0.000 0.260 72 M C 2.165 178.429 176.300 -0.062 0.000 1.068 72 M CA 2.034 57.265 55.300 -0.116 0.000 1.109 72 M CB -0.547 31.934 32.600 -0.199 0.000 1.342 72 M HN 0.251 nan 8.290 nan 0.000 0.405 73 L N -0.922 120.277 121.223 -0.040 0.000 2.083 73 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 73 L C 2.554 179.416 176.870 -0.013 0.000 1.083 73 L CA 0.995 55.824 54.840 -0.017 0.000 0.752 73 L CB -0.688 41.370 42.059 -0.002 0.000 0.899 73 L HN 0.265 nan 8.230 nan 0.000 0.433 74 S N 0.084 115.776 115.700 -0.014 0.000 2.368 74 S HA -0.184 4.285 4.470 -0.002 0.000 0.225 74 S C 2.224 176.816 174.600 -0.014 0.000 1.030 74 S CA 1.204 59.398 58.200 -0.010 0.000 0.999 74 S CB -0.374 62.821 63.200 -0.008 0.000 0.844 74 S HN 0.505 nan 8.310 nan 0.000 0.459 75 A N 1.656 124.463 122.820 -0.022 0.000 2.024 75 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 75 A C 2.058 179.632 177.584 -0.016 0.000 1.164 75 A CA 1.235 53.260 52.037 -0.021 0.000 0.643 75 A CB -0.386 18.595 19.000 -0.031 0.000 0.806 75 A HN 0.446 nan 8.150 nan 0.000 0.451 76 R N -1.698 118.793 120.500 -0.016 0.000 2.297 76 R HA 0.208 4.547 4.340 -0.002 0.000 0.197 76 R C 1.188 177.483 176.300 -0.007 0.000 0.943 76 R CA 0.509 56.603 56.100 -0.011 0.000 1.038 76 R CB -0.028 30.265 30.300 -0.011 0.000 0.957 76 R HN 0.683 nan 8.270 nan 0.000 0.484 77 G N 0.979 109.775 108.800 -0.007 0.000 2.137 77 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.237 77 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.237 77 G C -0.130 174.768 174.900 -0.003 0.000 1.002 77 G CA -0.056 45.041 45.100 -0.004 0.000 0.702 77 G HN 0.134 nan 8.290 nan 0.000 0.515 78 V N 1.528 121.440 119.914 -0.003 0.000 2.417 78 V HA 0.668 4.787 4.120 -0.002 0.000 0.291 78 V C 0.839 176.935 176.094 0.004 0.000 1.024 78 V CA -0.080 62.220 62.300 -0.001 0.000 0.861 78 V CB 1.715 33.537 31.823 -0.002 0.000 0.985 78 V HN 0.709 nan 8.190 nan 0.000 0.436 79 T N 2.467 117.025 114.554 0.006 0.000 2.761 79 T HA 0.627 4.976 4.350 -0.002 0.000 0.296 79 T C 0.337 175.050 174.700 0.021 0.000 0.934 79 T CA -0.179 61.928 62.100 0.012 0.000 1.091 79 T CB 1.047 69.921 68.868 0.010 0.000 0.896 79 T HN 1.047 nan 8.240 nan 0.000 0.515 80 A N 6.050 128.890 122.820 0.033 0.000 2.540 80 A HA 0.414 4.733 4.320 -0.002 0.000 0.239 80 A C -1.423 176.203 177.584 0.071 0.000 1.061 80 A CA -1.213 50.858 52.037 0.056 0.000 0.758 80 A CB -0.708 18.339 19.000 0.078 0.000 0.991 80 A HN 0.810 nan 8.150 nan 0.000 0.502 81 P HA 0.130 nan 4.420 nan 0.000 0.261 81 P C -0.128 177.269 177.300 0.162 0.000 1.183 81 P CA 0.461 63.623 63.100 0.102 0.000 0.761 81 P CB 0.042 31.812 31.700 0.116 0.000 0.785 82 I N 0.056 120.656 120.570 0.049 0.000 2.797 82 I HA 0.662 4.831 4.170 -0.002 0.000 0.310 82 I C 0.200 176.157 176.117 -0.267 0.000 0.990 82 I CA -1.368 59.889 61.300 -0.072 0.000 1.228 82 I CB 1.210 39.173 38.000 -0.062 0.000 1.406 82 I HN 0.263 nan 8.210 nan 0.000 0.534 83 A N 3.102 125.566 122.820 -0.593 0.000 2.445 83 A HA 0.619 4.938 4.320 -0.002 0.000 0.242 83 A C 0.439 177.895 177.584 -0.213 0.000 1.075 83 A CA -0.023 51.742 52.037 -0.453 0.000 0.777 83 A CB -0.090 18.671 19.000 -0.398 0.000 1.013 83 A HN 1.114 nan 8.150 nan 0.000 0.493 84 A N 0.941 123.605 122.820 -0.260 0.000 2.351 84 A HA 0.553 4.872 4.320 -0.002 0.000 0.257 84 A C 1.508 178.833 177.584 -0.432 0.000 1.087 84 A CA 0.218 51.975 52.037 -0.466 0.000 0.798 84 A CB -0.117 18.384 19.000 -0.832 0.000 1.033 84 A HN 1.991 nan 8.150 nan 0.000 0.488 85 A N 1.914 124.544 122.820 -0.317 0.000 1.865 85 A HA 0.302 4.621 4.320 -0.002 0.000 0.217 85 A C 1.337 178.772 177.584 -0.248 0.000 1.191 85 A CA 1.991 53.907 52.037 -0.202 0.000 0.623 85 A CB -0.890 18.028 19.000 -0.136 0.000 0.826 85 A HN 1.687 nan 8.150 nan 0.000 0.444 86 G N -3.645 104.922 108.800 -0.388 0.000 2.600 86 G HA2 0.572 4.531 3.960 -0.002 0.000 0.303 86 G HA3 0.572 4.531 3.960 -0.002 0.000 0.303 86 G C -1.203 173.191 174.900 -0.843 0.000 1.253 86 G CA -0.585 44.203 45.100 -0.518 0.000 0.974 86 G HN 0.166 nan 8.290 nan 0.000 0.483 87 Y N -1.229 118.650 120.300 -0.702 0.000 2.602 87 Y HA 0.502 5.050 4.550 -0.003 0.000 0.342 87 Y C 0.127 175.982 175.900 -0.075 0.000 1.029 87 Y CA -0.817 57.074 58.100 -0.348 0.000 1.080 87 Y CB 2.508 40.758 38.460 -0.350 0.000 1.284 87 Y HN 0.480 nan 8.280 nan 0.000 0.485 88 Q N 2.102 121.979 119.800 0.129 0.000 2.314 88 Q HA 0.362 4.701 4.340 -0.002 0.000 0.257 88 Q C -1.311 174.781 176.000 0.154 0.000 0.975 88 Q CA -0.030 55.844 55.803 0.118 0.000 0.933 88 Q CB 0.258 29.032 28.738 0.061 0.000 1.195 88 Q HN 0.630 nan 8.270 nan 0.000 0.426 89 L N 6.567 127.889 121.223 0.165 0.000 2.506 89 L HA 0.072 4.411 4.340 -0.002 0.000 0.281 89 L C -1.035 175.859 176.870 0.040 0.000 1.228 89 L CA -1.104 53.798 54.840 0.102 0.000 0.850 89 L CB 0.157 42.252 42.059 0.060 0.000 1.110 89 L HN 0.728 nan 8.230 nan 0.000 0.496 90 P HA -0.107 nan 4.420 nan 0.000 0.225 90 P C -0.178 177.113 177.300 -0.015 0.000 1.148 90 P CA 1.295 64.387 63.100 -0.013 0.000 0.779 90 P CB 0.173 31.849 31.700 -0.040 0.000 0.780 91 M N -3.538 116.050 119.600 -0.020 0.000 2.578 91 M HA 0.394 4.873 4.480 -0.002 0.000 0.276 91 M C -1.430 174.862 176.300 -0.013 0.000 1.245 91 M CA -1.052 54.237 55.300 -0.017 0.000 0.871 91 M CB 2.106 34.689 32.600 -0.028 0.000 1.722 91 M HN -0.389 nan 8.290 nan 0.000 0.473 92 Q N 1.770 121.567 119.800 -0.006 0.000 2.352 92 Q HA 0.550 4.889 4.340 -0.002 0.000 0.260 92 Q C -0.442 175.552 176.000 -0.011 0.000 0.976 92 Q CA -0.542 55.258 55.803 -0.004 0.000 0.881 92 Q CB 1.940 30.679 28.738 0.002 0.000 1.235 92 Q HN 0.639 nan 8.270 nan 0.000 0.419 93 V N -1.362 118.544 119.914 -0.013 0.000 2.876 93 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 93 V C 0.121 176.209 176.094 -0.010 0.000 1.085 93 V CA -0.302 61.988 62.300 -0.016 0.000 0.945 93 V CB 2.005 33.808 31.823 -0.034 0.000 1.017 93 V HN 0.911 nan 8.190 nan 0.000 0.428 94 S N 0.253 115.949 115.700 -0.006 0.000 2.800 94 S HA 0.430 4.899 4.470 -0.002 0.000 0.266 94 S C 0.327 174.922 174.600 -0.009 0.000 1.029 94 S CA 0.385 58.581 58.200 -0.007 0.000 1.302 94 S CB -0.309 62.889 63.200 -0.004 0.000 1.212 94 S HN 2.204 nan 8.310 nan 0.000 0.683 95 S N -0.194 115.502 115.700 -0.006 0.000 2.643 95 S HA 0.816 5.285 4.470 -0.002 0.000 0.270 95 S C 1.092 175.690 174.600 -0.004 0.000 1.166 95 S CA -0.259 57.932 58.200 -0.014 0.000 0.815 95 S CB 0.741 63.927 63.200 -0.024 0.000 1.139 95 S HN 0.908 nan 8.310 nan 0.000 0.472 96 A N 0.991 123.793 122.820 -0.029 0.000 1.971 96 A HA -0.002 4.317 4.320 -0.002 0.000 0.222 96 A C 2.262 179.878 177.584 0.054 0.000 1.182 96 A CA 2.752 54.773 52.037 -0.025 0.000 0.649 96 A CB -1.686 17.230 19.000 -0.140 0.000 0.818 96 A HN 1.671 nan 8.150 nan 0.000 0.458 97 A N -0.683 122.158 122.820 0.035 0.000 1.968 97 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 97 A C 1.680 179.406 177.584 0.237 0.000 1.169 97 A CA 1.501 53.694 52.037 0.259 0.000 0.638 97 A CB -0.396 18.711 19.000 0.179 0.000 0.812 97 A HN 0.469 nan 8.150 nan 0.000 0.446 98 D N 0.414 120.880 120.400 0.110 0.000 2.218 98 D HA -0.047 4.592 4.640 -0.002 0.000 0.204 98 D C 2.093 178.406 176.300 0.021 0.000 0.976 98 D CA 1.311 55.344 54.000 0.055 0.000 0.853 98 D CB -0.238 40.573 40.800 0.017 0.000 0.939 98 D HN 0.453 nan 8.370 nan 0.000 0.481 99 A N 1.102 123.948 122.820 0.043 0.000 1.897 99 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 99 A C 2.346 179.818 177.584 -0.187 0.000 1.181 99 A CA 1.721 53.724 52.037 -0.056 0.000 0.620 99 A CB -0.603 18.401 19.000 0.008 0.000 0.821 99 A HN 0.210 nan 8.150 nan 0.000 0.443 100 A N 0.031 122.859 122.820 0.014 0.000 1.908 100 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 100 A C 2.250 179.768 177.584 -0.111 0.000 1.181 100 A CA 1.689 53.710 52.037 -0.027 0.000 0.627 100 A CB -0.515 18.617 19.000 0.220 0.000 0.818 100 A HN 0.540 nan 8.150 nan 0.000 0.445 101 R N -1.316 119.165 120.500 -0.032 0.000 2.096 101 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 101 R C 2.131 178.347 176.300 -0.139 0.000 1.127 101 R CA 1.400 57.469 56.100 -0.051 0.000 0.968 101 R CB -0.541 29.757 30.300 -0.003 0.000 0.861 101 R HN 0.513 nan 8.270 nan 0.000 0.440 102 L N 0.801 121.907 121.223 -0.195 0.000 2.017 102 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 102 L C 2.240 178.866 176.870 -0.407 0.000 1.073 102 L CA 2.025 56.711 54.840 -0.258 0.000 0.745 102 L CB -0.760 41.141 42.059 -0.263 0.000 0.894 102 L HN 0.112 nan 8.230 nan 0.000 0.432 103 A N -1.046 121.392 122.820 -0.637 0.000 1.908 103 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 103 A C 2.262 179.551 177.584 -0.493 0.000 1.181 103 A CA 2.173 53.647 52.037 -0.938 0.000 0.627 103 A CB -1.164 16.683 19.000 -1.922 0.000 0.818 103 A HN 0.338 nan 8.150 nan 0.000 0.445 104 V N 0.194 119.940 119.914 -0.280 0.000 2.295 104 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 104 V C 2.672 178.727 176.094 -0.064 0.000 1.049 104 V CA 2.379 64.644 62.300 -0.058 0.000 1.024 104 V CB -0.863 30.964 31.823 0.006 0.000 0.648 104 V HN 0.706 nan 8.190 nan 0.000 0.447 105 R N 0.479 120.917 120.500 -0.103 0.000 2.091 105 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 105 R C 2.101 178.351 176.300 -0.083 0.000 1.136 105 R CA 2.017 58.071 56.100 -0.077 0.000 0.959 105 R CB -0.572 29.678 30.300 -0.084 0.000 0.856 105 R HN 0.475 nan 8.270 nan 0.000 0.437 106 M N 0.131 119.639 119.600 -0.152 0.000 2.132 106 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 106 M C 1.818 178.099 176.300 -0.032 0.000 1.065 106 M CA 1.492 56.703 55.300 -0.149 0.000 1.122 106 M CB -0.269 32.144 32.600 -0.311 0.000 1.365 106 M HN 0.109 nan 8.290 nan 0.000 0.411 107 E N 0.674 120.886 120.200 0.020 0.000 2.072 107 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 107 E C 1.509 178.182 176.600 0.120 0.000 0.985 107 E CA 1.179 57.668 56.400 0.147 0.000 0.801 107 E CB -0.678 29.140 29.700 0.197 0.000 0.750 107 E HN 0.636 nan 8.360 nan 0.000 0.452 108 N N 0.902 119.643 118.700 0.068 0.000 2.104 108 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 108 N C 1.387 176.929 175.510 0.053 0.000 1.024 108 N CA 1.136 54.220 53.050 0.057 0.000 0.853 108 N CB -0.016 38.490 38.487 0.032 0.000 1.008 108 N HN 0.069 nan 8.380 nan 0.000 0.424 109 D N 0.057 120.475 120.400 0.030 0.000 2.144 109 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 109 D C 2.014 178.341 176.300 0.045 0.000 0.984 109 D CA 0.879 54.889 54.000 0.018 0.000 0.834 109 D CB -0.633 40.159 40.800 -0.014 0.000 0.955 109 D HN 0.341 nan 8.370 nan 0.000 0.465 110 G N 0.702 109.565 108.800 0.105 0.000 2.402 110 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 110 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 110 G C 1.733 176.814 174.900 0.301 0.000 1.162 110 G CA 1.111 46.341 45.100 0.216 0.000 0.777 110 G HN 0.381 nan 8.290 nan 0.000 0.539 111 A N 0.567 123.525 122.820 0.229 0.000 1.883 111 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 111 A C 2.526 180.203 177.584 0.154 0.000 1.186 111 A CA 2.609 54.767 52.037 0.202 0.000 0.624 111 A CB -1.165 17.910 19.000 0.126 0.000 0.822 111 A HN 0.295 nan 8.150 nan 0.000 0.444 112 T N 0.234 114.841 114.554 0.090 0.000 2.720 112 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 112 T C 2.154 176.864 174.700 0.016 0.000 1.037 112 T CA 1.806 63.935 62.100 0.047 0.000 1.144 112 T CB -0.437 68.445 68.868 0.023 0.000 0.864 112 T HN 0.629 nan 8.240 nan 0.000 0.444 113 A N 0.150 122.946 122.820 -0.039 0.000 1.897 113 A HA -0.000 4.319 4.320 -0.002 0.000 0.215 113 A C 2.059 179.487 177.584 -0.259 0.000 1.181 113 A CA 0.950 52.872 52.037 -0.192 0.000 0.620 113 A CB -1.019 17.787 19.000 -0.324 0.000 0.821 113 A HN 0.677 nan 8.150 nan 0.000 0.443 114 W N -0.276 121.056 121.300 0.053 0.000 2.388 114 W HA -0.042 4.616 4.660 -0.002 0.000 0.294 114 W C 2.484 179.027 176.519 0.041 0.000 1.212 114 W CA 1.199 58.577 57.345 0.054 0.000 1.271 114 W CB -0.092 29.391 29.460 0.038 0.000 1.126 114 W HN 0.268 nan 8.180 nan 0.000 0.535 115 R N 0.819 121.444 120.500 0.210 0.000 2.105 115 R HA -0.172 4.167 4.340 -0.002 0.000 0.239 115 R C 2.173 178.515 176.300 0.070 0.000 1.135 115 R CA 1.684 57.855 56.100 0.119 0.000 0.967 115 R CB -0.485 29.861 30.300 0.076 0.000 0.861 115 R HN 0.144 nan 8.270 nan 0.000 0.442 116 A N 0.100 122.953 122.820 0.055 0.000 1.930 116 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 116 A C 2.208 179.852 177.584 0.101 0.000 1.175 116 A CA 1.438 53.511 52.037 0.059 0.000 0.627 116 A CB -0.379 18.666 19.000 0.076 0.000 0.815 116 A HN 0.218 nan 8.150 nan 0.000 0.443 117 V N -0.294 119.684 119.914 0.106 0.000 2.343 117 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 117 V C 2.564 178.761 176.094 0.171 0.000 1.051 117 V CA 1.909 64.309 62.300 0.167 0.000 1.036 117 V CB -0.900 31.070 31.823 0.244 0.000 0.654 117 V HN 0.366 nan 8.190 nan 0.000 0.451 118 V N 0.164 120.179 119.914 0.169 0.000 2.282 118 V HA -0.364 3.755 4.120 -0.002 0.000 0.249 118 V C 2.483 178.593 176.094 0.026 0.000 1.057 118 V CA 2.582 64.946 62.300 0.107 0.000 1.032 118 V CB -0.641 31.234 31.823 0.086 0.000 0.645 118 V HN 0.700 nan 8.190 nan 0.000 0.447 119 E N -0.828 119.339 120.200 -0.056 0.000 2.077 119 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 119 E C 1.965 178.402 176.600 -0.272 0.000 0.989 119 E CA 1.380 57.653 56.400 -0.212 0.000 0.800 119 E CB -0.029 29.453 29.700 -0.364 0.000 0.746 119 E HN 0.739 nan 8.360 nan 0.000 0.452 120 H N -0.949 118.146 119.070 0.041 0.000 2.586 120 H HA 0.328 4.883 4.556 -0.002 0.000 0.273 120 H C -0.078 175.273 175.328 0.038 0.000 0.997 120 H CA 0.448 56.515 56.048 0.031 0.000 1.177 120 H CB 0.455 30.229 29.762 0.018 0.000 1.471 120 H HN 0.084 nan 8.280 nan 0.000 0.538 121 A N 1.497 124.395 122.820 0.131 0.000 2.409 121 A HA 0.092 4.411 4.320 -0.002 0.000 0.267 121 A C 1.150 178.782 177.584 0.081 0.000 1.127 121 A CA -0.293 51.811 52.037 0.111 0.000 0.795 121 A CB 0.570 19.644 19.000 0.123 0.000 1.061 121 A HN 0.340 nan 8.150 nan 0.000 0.502 122 E N 1.299 121.540 120.200 0.068 0.000 2.112 122 E HA -0.066 4.283 4.350 -0.002 0.000 0.190 122 E C 0.825 177.450 176.600 0.042 0.000 0.979 122 E CA 1.335 57.765 56.400 0.050 0.000 0.814 122 E CB -0.088 29.637 29.700 0.042 0.000 0.762 122 E HN 0.842 nan 8.360 nan 0.000 0.460 123 T N -2.226 112.354 114.554 0.044 0.000 2.907 123 T HA 0.512 4.861 4.350 -0.002 0.000 0.284 123 T C 1.116 175.844 174.700 0.046 0.000 1.004 123 T CA -0.184 61.938 62.100 0.038 0.000 1.063 123 T CB 1.959 70.845 68.868 0.030 0.000 0.992 123 T HN -0.001 nan 8.240 nan 0.000 0.483 124 A N 2.170 125.013 122.820 0.038 0.000 1.948 124 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 124 A C 2.007 179.622 177.584 0.052 0.000 1.177 124 A CA 1.871 53.932 52.037 0.040 0.000 0.636 124 A CB -0.964 18.054 19.000 0.030 0.000 0.815 124 A HN 0.915 nan 8.150 nan 0.000 0.449 125 D N 0.044 120.473 120.400 0.048 0.000 2.117 125 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 125 D C 1.346 177.702 176.300 0.093 0.000 0.987 125 D CA 1.492 55.527 54.000 0.059 0.000 0.829 125 D CB -0.398 40.424 40.800 0.037 0.000 0.961 125 D HN 0.405 nan 8.370 nan 0.000 0.460 126 D N 0.189 120.638 120.400 0.082 0.000 2.149 126 D HA -0.039 4.600 4.640 -0.002 0.000 0.201 126 D C 2.164 178.574 176.300 0.185 0.000 0.972 126 D CA 0.498 54.569 54.000 0.118 0.000 0.835 126 D CB -0.099 40.749 40.800 0.081 0.000 0.966 126 D HN 0.176 nan 8.370 nan 0.000 0.476 127 R N 0.357 120.936 120.500 0.133 0.000 2.096 127 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 127 R C 2.314 178.681 176.300 0.111 0.000 1.127 127 R CA 0.592 56.767 56.100 0.124 0.000 0.968 127 R CB -0.417 29.931 30.300 0.080 0.000 0.861 127 R HN 0.092 nan 8.270 nan 0.000 0.440 128 V N 0.870 120.841 119.914 0.096 0.000 2.343 128 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 128 V C 1.935 178.067 176.094 0.063 0.000 1.051 128 V CA 1.782 64.120 62.300 0.063 0.000 1.036 128 V CB -0.528 31.325 31.823 0.049 0.000 0.654 128 V HN 0.232 nan 8.190 nan 0.000 0.451 129 F N 1.278 121.211 119.950 -0.029 0.000 2.134 129 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 129 F C 2.255 177.956 175.800 -0.165 0.000 1.097 129 F CA 1.561 59.512 58.000 -0.081 0.000 1.264 129 F CB -0.335 38.640 39.000 -0.042 0.000 1.001 129 F HN 0.078 nan 8.300 nan 0.000 0.479 130 A N -0.177 122.754 122.820 0.185 0.000 1.898 130 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 130 A C 2.341 179.909 177.584 -0.027 0.000 1.181 130 A CA 1.843 53.986 52.037 0.176 0.000 0.620 130 A CB -1.381 17.902 19.000 0.470 0.000 0.819 130 A HN 0.524 nan 8.150 nan 0.000 0.442 131 S N -0.829 114.864 115.700 -0.011 0.000 2.383 131 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 131 S C 1.874 176.388 174.600 -0.144 0.000 1.026 131 S CA 1.982 60.157 58.200 -0.041 0.000 0.981 131 S CB -1.128 62.066 63.200 -0.010 0.000 0.818 131 S HN 0.460 nan 8.310 nan 0.000 0.472 132 T N 2.718 117.134 114.554 -0.232 0.000 2.684 132 T HA 0.028 4.377 4.350 -0.002 0.000 0.267 132 T C 2.222 176.661 174.700 -0.436 0.000 1.036 132 T CA 1.570 63.484 62.100 -0.310 0.000 1.148 132 T CB -0.944 67.715 68.868 -0.348 0.000 0.863 132 T HN 0.659 nan 8.240 nan 0.000 0.436 133 A N 1.158 123.552 122.820 -0.711 0.000 1.902 133 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 133 A C 2.303 179.563 177.584 -0.540 0.000 1.181 133 A CA 1.193 52.670 52.037 -0.934 0.000 0.623 133 A CB -0.860 16.958 19.000 -1.969 0.000 0.818 133 A HN 0.497 nan 8.150 nan 0.000 0.443 134 L N -0.720 120.340 121.223 -0.273 0.000 2.017 134 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 134 L C 2.587 179.436 176.870 -0.036 0.000 1.073 134 L CA 2.237 57.074 54.840 -0.004 0.000 0.745 134 L CB -0.622 41.485 42.059 0.080 0.000 0.894 134 L HN 0.397 nan 8.230 nan 0.000 0.432 135 T N -0.310 114.191 114.554 -0.087 0.000 2.746 135 T HA -0.206 4.142 4.350 -0.002 0.000 0.267 135 T C 1.614 176.265 174.700 -0.081 0.000 1.039 135 T CA 1.660 63.717 62.100 -0.072 0.000 1.142 135 T CB -0.167 68.649 68.868 -0.087 0.000 0.866 135 T HN 0.443 nan 8.240 nan 0.000 0.444 136 E N 0.873 120.989 120.200 -0.140 0.000 2.077 136 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 136 E C 2.594 179.157 176.600 -0.062 0.000 0.989 136 E CA 1.240 57.558 56.400 -0.136 0.000 0.800 136 E CB -0.119 29.446 29.700 -0.225 0.000 0.746 136 E HN 0.324 nan 8.360 nan 0.000 0.452 137 S N 0.740 116.423 115.700 -0.027 0.000 2.356 137 S HA -0.190 4.279 4.470 -0.002 0.000 0.223 137 S C 2.153 176.814 174.600 0.101 0.000 1.032 137 S CA 1.047 59.303 58.200 0.094 0.000 1.005 137 S CB -0.261 63.038 63.200 0.163 0.000 0.867 137 S HN 0.403 nan 8.310 nan 0.000 0.449 138 A N 1.071 123.927 122.820 0.061 0.000 1.908 138 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 138 A C 2.355 179.965 177.584 0.043 0.000 1.181 138 A CA 1.626 53.694 52.037 0.052 0.000 0.627 138 A CB -0.946 18.072 19.000 0.029 0.000 0.818 138 A HN 0.345 nan 8.150 nan 0.000 0.445 139 V N -0.226 119.698 119.914 0.016 0.000 2.358 139 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 139 V C 2.680 178.794 176.094 0.034 0.000 1.047 139 V CA 1.931 64.232 62.300 0.002 0.000 1.035 139 V CB -0.614 31.189 31.823 -0.032 0.000 0.658 139 V HN 0.494 nan 8.190 nan 0.000 0.452 140 M N -0.120 119.526 119.600 0.077 0.000 2.080 140 M HA -0.165 4.314 4.480 -0.002 0.000 0.260 140 M C 2.430 178.908 176.300 0.295 0.000 1.068 140 M CA 2.318 57.729 55.300 0.185 0.000 1.109 140 M CB -1.497 31.271 32.600 0.280 0.000 1.342 140 M HN 0.403 nan 8.290 nan 0.000 0.405 141 A N 0.212 123.176 122.820 0.239 0.000 1.908 141 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 141 A C 2.276 179.955 177.584 0.159 0.000 1.181 141 A CA 2.840 55.006 52.037 0.216 0.000 0.627 141 A CB -1.305 17.774 19.000 0.131 0.000 0.818 141 A HN 0.641 nan 8.150 nan 0.000 0.445 142 T N -2.086 112.521 114.554 0.088 0.000 2.821 142 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 142 T C 1.933 176.638 174.700 0.009 0.000 1.046 142 T CA 1.296 63.419 62.100 0.039 0.000 1.139 142 T CB -0.404 68.470 68.868 0.009 0.000 0.871 142 T HN 0.543 nan 8.240 nan 0.000 0.454 143 R N -0.220 120.271 120.500 -0.015 0.000 2.096 143 R HA -0.008 4.331 4.340 -0.002 0.000 0.235 143 R C 2.222 178.403 176.300 -0.200 0.000 1.127 143 R CA 1.793 57.811 56.100 -0.136 0.000 0.968 143 R CB -0.428 29.747 30.300 -0.209 0.000 0.861 143 R HN 0.512 nan 8.270 nan 0.000 0.440 144 W N 0.786 122.065 121.300 -0.034 0.000 2.436 144 W HA -0.002 4.658 4.660 -0.001 0.000 0.284 144 W C 1.792 178.234 176.519 -0.129 0.000 1.225 144 W CA 0.676 57.980 57.345 -0.070 0.000 1.271 144 W CB -0.225 29.229 29.460 -0.009 0.000 1.114 144 W HN 0.162 nan 8.180 nan 0.000 0.559 145 N N -0.044 118.727 118.700 0.118 0.000 2.244 145 N HA -0.154 4.584 4.740 -0.002 0.000 0.183 145 N C 1.826 177.305 175.510 -0.052 0.000 1.016 145 N CA 0.987 54.053 53.050 0.027 0.000 0.866 145 N CB -0.179 38.327 38.487 0.032 0.000 0.980 145 N HN 0.035 nan 8.380 nan 0.000 0.430 146 R N 0.585 121.037 120.500 -0.079 0.000 2.092 146 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 146 R C 1.755 177.928 176.300 -0.211 0.000 1.119 146 R CA 0.840 56.868 56.100 -0.120 0.000 0.970 146 R CB -0.143 30.088 30.300 -0.115 0.000 0.864 146 R HN 0.026 nan 8.270 nan 0.000 0.440 147 V N 1.413 121.149 119.914 -0.297 0.000 2.255 147 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 147 V C 2.394 178.005 176.094 -0.804 0.000 1.051 147 V CA 1.916 63.884 62.300 -0.554 0.000 1.018 147 V CB -0.489 30.998 31.823 -0.560 0.000 0.641 147 V HN 0.347 nan 8.190 nan 0.000 0.445 148 L N 0.406 121.327 121.223 -0.504 0.000 2.013 148 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 148 L C 2.645 179.425 176.870 -0.150 0.000 1.073 148 L CA 1.981 56.637 54.840 -0.307 0.000 0.753 148 L CB -1.220 40.793 42.059 -0.076 0.000 0.890 148 L HN 0.505 nan 8.230 nan 0.000 0.432 149 G N -0.839 107.891 108.800 -0.117 0.000 2.462 149 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.220 149 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.220 149 G C 1.549 176.435 174.900 -0.024 0.000 1.121 149 G CA 0.749 45.823 45.100 -0.044 0.000 0.758 149 G HN 0.502 nan 8.290 nan 0.000 0.559 150 A N -1.036 121.733 122.820 -0.085 0.000 2.218 150 A HA 0.341 4.660 4.320 -0.002 0.000 0.209 150 A C 0.532 178.233 177.584 0.195 0.000 1.168 150 A CA -0.130 51.907 52.037 0.000 0.000 0.804 150 A CB -0.081 18.888 19.000 -0.052 0.000 0.834 150 A HN 0.278 nan 8.150 nan 0.000 0.482 151 W N 0.248 121.572 121.300 0.039 0.000 2.436 151 W HA 0.496 5.155 4.660 -0.001 0.000 0.347 151 W C -2.534 174.005 176.519 0.035 0.000 1.136 151 W CA -3.190 54.179 57.345 0.039 0.000 1.286 151 W CB -0.405 29.085 29.460 0.050 0.000 1.253 151 W HN -0.064 nan 8.180 nan 0.000 0.617 152 P HA 0.037 nan 4.420 nan 0.000 0.267 152 P C -0.102 177.290 177.300 0.154 0.000 1.205 152 P CA 0.134 63.327 63.100 0.154 0.000 0.765 152 P CB 0.452 32.209 31.700 0.094 0.000 0.828 153 I N 3.347 123.987 120.570 0.117 0.000 2.416 153 I HA 0.123 4.292 4.170 -0.002 0.000 0.288 153 I C 1.014 177.183 176.117 0.086 0.000 1.051 153 I CA 0.216 61.576 61.300 0.100 0.000 1.375 153 I CB 0.192 38.236 38.000 0.075 0.000 1.407 153 I HN 0.390 nan 8.210 nan 0.000 0.516 154 T N 2.234 116.840 114.554 0.085 0.000 3.532 154 T HA 0.574 4.923 4.350 -0.002 0.000 0.241 154 T C 0.338 175.086 174.700 0.080 0.000 1.238 154 T CA -0.733 61.415 62.100 0.080 0.000 1.405 154 T CB 0.277 69.187 68.868 0.070 0.000 0.971 154 T HN 0.659 nan 8.240 nan 0.000 0.640 155 A N 1.617 124.480 122.820 0.071 0.000 2.584 155 A HA 0.549 4.868 4.320 -0.002 0.000 0.239 155 A C 1.110 178.752 177.584 0.098 0.000 1.043 155 A CA 0.013 52.087 52.037 0.062 0.000 0.756 155 A CB -0.567 18.450 19.000 0.028 0.000 0.963 155 A HN 1.317 nan 8.150 nan 0.000 0.511 156 A N 2.728 125.604 122.820 0.094 0.000 2.498 156 A HA 0.458 4.777 4.320 -0.002 0.000 0.239 156 A C 0.032 177.729 177.584 0.188 0.000 1.068 156 A CA -0.229 51.892 52.037 0.140 0.000 0.766 156 A CB -0.276 18.782 19.000 0.096 0.000 1.003 156 A HN 0.695 nan 8.150 nan 0.000 0.497 157 F N 1.622 121.579 119.950 0.011 0.000 2.608 157 F HA 0.402 4.929 4.527 -0.000 0.000 0.380 157 F C 0.479 176.284 175.800 0.009 0.000 1.083 157 F CA 0.167 58.172 58.000 0.010 0.000 1.266 157 F CB -0.397 38.608 39.000 0.008 0.000 1.076 157 F HN 0.725 nan 8.300 nan 0.000 0.574 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.116 63.100 0.027 0.000 0.800 158 P CB 0.000 31.681 31.700 -0.032 0.000 0.726