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 1lrh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.074 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 c N 2.800 121.430 118.600 0.051 0.000 2.239 2 c HA 0.729 5.299 4.570 -0.000 0.000 0.323 2 c C -0.382 173.730 174.090 0.037 0.000 1.205 2 c CA -0.080 56.278 56.329 0.047 0.000 1.584 2 c CB -1.429 41.099 42.510 0.029 0.000 2.201 2 c HN 0.612 nan 8.230 nan 0.000 0.475 3 V N 8.686 128.625 119.914 0.042 0.000 2.304 3 V HA 0.396 4.516 4.120 -0.000 0.000 0.269 3 V C 0.433 176.533 176.094 0.010 0.000 1.036 3 V CA -0.179 62.144 62.300 0.038 0.000 0.840 3 V CB 0.360 32.221 31.823 0.062 0.000 1.036 3 V HN 0.815 nan 8.190 nan 0.000 0.466 4 R N 3.072 123.577 120.500 0.009 0.000 2.410 4 R HA 0.594 4.934 4.340 -0.000 0.000 0.288 4 R C -0.758 175.574 176.300 0.052 0.000 1.051 4 R CA -0.468 55.631 56.100 -0.002 0.000 1.021 4 R CB 0.995 31.299 30.300 0.007 0.000 1.032 4 R HN 0.610 nan 8.270 nan 0.000 0.481 5 D N 1.145 121.607 120.400 0.104 0.000 2.369 5 D HA -0.019 4.621 4.640 -0.000 0.000 0.212 5 D C -0.715 175.704 176.300 0.198 0.000 1.326 5 D CA -0.416 53.679 54.000 0.158 0.000 0.933 5 D CB 0.559 41.475 40.800 0.194 0.000 1.516 5 D HN 0.774 nan 8.370 nan 0.000 0.557 6 N N 1.072 119.840 118.700 0.113 0.000 2.276 6 N HA 0.051 4.791 4.740 -0.000 0.000 0.212 6 N C -0.300 175.243 175.510 0.054 0.000 1.127 6 N CA -0.560 52.546 53.050 0.094 0.000 0.834 6 N CB 0.434 38.962 38.487 0.068 0.000 1.014 6 N HN -0.020 nan 8.380 nan 0.000 0.491 7 S N 1.092 116.820 115.700 0.046 0.000 2.560 7 S HA -0.021 4.448 4.470 -0.000 0.000 0.284 7 S C 1.229 175.829 174.600 -0.000 0.000 1.327 7 S CA -0.684 57.528 58.200 0.020 0.000 1.055 7 S CB 1.218 64.428 63.200 0.018 0.000 0.868 7 S HN 0.285 nan 8.310 nan 0.000 0.506 8 L N 4.750 125.971 121.223 -0.004 0.000 1.961 8 L HA 0.030 4.369 4.340 -0.000 0.000 0.210 8 L C 0.507 177.361 176.870 -0.028 0.000 1.072 8 L CA 1.937 56.769 54.840 -0.014 0.000 0.749 8 L CB -0.380 41.673 42.059 -0.010 0.000 0.889 8 L HN 0.516 nan 8.230 nan 0.000 0.432 9 V N 1.532 121.432 119.914 -0.023 0.000 2.394 9 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 9 V C 0.103 176.177 176.094 -0.033 0.000 1.031 9 V CA -0.542 61.740 62.300 -0.030 0.000 0.881 9 V CB 1.215 33.025 31.823 -0.022 0.000 0.982 9 V HN 0.280 nan 8.190 nan 0.000 0.451 10 R N 2.090 122.560 120.500 -0.050 0.000 2.750 10 R HA 0.415 4.755 4.340 -0.000 0.000 0.281 10 R C -1.270 175.006 176.300 -0.040 0.000 0.972 10 R CA -0.912 55.161 56.100 -0.045 0.000 0.912 10 R CB 2.173 32.424 30.300 -0.082 0.000 1.187 10 R HN 0.702 nan 8.270 nan 0.000 0.464 11 D N 2.748 123.135 120.400 -0.022 0.000 2.316 11 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 11 D C 1.034 177.325 176.300 -0.015 0.000 1.171 11 D CA -0.167 53.823 54.000 -0.017 0.000 0.856 11 D CB 0.923 41.719 40.800 -0.007 0.000 1.090 11 D HN 0.482 nan 8.370 nan 0.000 0.476 12 I N 2.342 122.899 120.570 -0.022 0.000 2.286 12 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 12 I C 2.253 178.367 176.117 -0.005 0.000 1.115 12 I CA 1.046 62.335 61.300 -0.019 0.000 1.392 12 I CB -0.161 37.822 38.000 -0.028 0.000 1.065 12 I HN 0.422 nan 8.210 nan 0.000 0.418 13 S N 0.100 115.798 115.700 -0.003 0.000 2.500 13 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 13 S C 1.640 176.245 174.600 0.009 0.000 0.989 13 S CA 0.699 58.901 58.200 0.003 0.000 0.951 13 S CB -0.157 63.044 63.200 0.003 0.000 0.759 13 S HN 0.446 nan 8.310 nan 0.000 0.523 14 Q N 0.294 120.101 119.800 0.011 0.000 2.247 14 Q HA 0.382 4.722 4.340 -0.000 0.000 0.204 14 Q C -0.012 176.007 176.000 0.031 0.000 0.872 14 Q CA 0.096 55.910 55.803 0.018 0.000 0.951 14 Q CB 0.048 28.796 28.738 0.016 0.000 1.099 14 Q HN 0.623 nan 8.270 nan 0.000 0.501 15 M N 2.367 121.990 119.600 0.037 0.000 2.180 15 M HA 0.277 4.757 4.480 -0.000 0.000 0.358 15 M C -2.172 174.163 176.300 0.058 0.000 1.233 15 M CA -1.552 53.787 55.300 0.065 0.000 1.114 15 M CB 0.619 33.267 32.600 0.081 0.000 1.594 15 M HN -0.244 nan 8.290 nan 0.000 0.467 16 P HA 0.054 nan 4.420 nan 0.000 0.271 16 P C -1.192 176.144 177.300 0.059 0.000 1.216 16 P CA -0.172 62.957 63.100 0.048 0.000 0.771 16 P CB 0.429 32.154 31.700 0.041 0.000 0.864 17 Q N 1.872 121.688 119.800 0.027 0.000 2.309 17 Q HA 0.663 5.003 4.340 -0.000 0.000 0.264 17 Q C -1.110 174.866 176.000 -0.040 0.000 1.008 17 Q CA -0.625 55.195 55.803 0.028 0.000 0.853 17 Q CB 1.348 30.098 28.738 0.020 0.000 1.314 17 Q HN 0.370 nan 8.270 nan 0.000 0.448 18 S N 0.827 116.482 115.700 -0.075 0.000 2.579 18 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 18 S C 0.110 174.630 174.600 -0.132 0.000 1.141 18 S CA -0.007 58.029 58.200 -0.273 0.000 0.843 18 S CB 1.595 64.303 63.200 -0.820 0.000 1.122 18 S HN 0.799 nan 8.310 nan 0.000 0.468 19 S N 1.621 117.262 115.700 -0.097 0.000 2.496 19 S HA 0.103 4.572 4.470 -0.000 0.000 0.224 19 S C 0.442 175.136 174.600 0.155 0.000 0.996 19 S CA 0.649 58.888 58.200 0.066 0.000 0.927 19 S CB -0.804 62.423 63.200 0.045 0.000 0.774 19 S HN 1.017 nan 8.310 nan 0.000 0.524 20 Y N 1.257 121.578 120.300 0.034 0.000 4.079 20 Y HA -0.192 4.358 4.550 -0.000 0.000 0.223 20 Y C 1.501 177.372 175.900 -0.048 0.000 1.155 20 Y CA 0.671 58.760 58.100 -0.018 0.000 1.805 20 Y CB -1.923 36.510 38.460 -0.045 0.000 1.571 20 Y HN 0.632 nan 8.280 nan 0.000 0.654 21 G N -0.603 108.222 108.800 0.042 0.000 2.179 21 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 21 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 21 G C 0.179 175.098 174.900 0.032 0.000 0.977 21 G CA 0.013 45.124 45.100 0.019 0.000 0.641 21 G HN 0.502 nan 8.290 nan 0.000 0.533 22 I N 2.205 122.817 120.570 0.071 0.000 2.308 22 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 22 I C 0.240 176.411 176.117 0.091 0.000 1.078 22 I CA -0.821 60.529 61.300 0.083 0.000 1.292 22 I CB 0.699 38.777 38.000 0.131 0.000 1.423 22 I HN -0.003 nan 8.210 nan 0.000 0.493 23 E N 5.437 125.680 120.200 0.071 0.000 2.694 23 E HA -0.055 4.295 4.350 -0.000 0.000 0.250 23 E C 1.223 177.879 176.600 0.094 0.000 0.963 23 E CA 0.955 57.398 56.400 0.072 0.000 0.949 23 E CB 0.232 29.968 29.700 0.060 0.000 0.911 23 E HN 0.941 nan 8.360 nan 0.000 0.500 24 G N 2.011 110.865 108.800 0.090 0.000 2.179 24 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 24 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 24 G C 0.048 175.025 174.900 0.128 0.000 0.977 24 G CA 0.414 45.578 45.100 0.106 0.000 0.641 24 G HN 0.427 nan 8.290 nan 0.000 0.533 25 L N 1.234 122.541 121.223 0.140 0.000 2.357 25 L HA 0.849 5.189 4.340 -0.000 0.000 0.273 25 L C 0.158 177.120 176.870 0.154 0.000 1.080 25 L CA -0.194 54.750 54.840 0.173 0.000 0.803 25 L CB 2.027 44.219 42.059 0.222 0.000 1.174 25 L HN 0.330 nan 8.230 nan 0.000 0.443 26 S N 3.986 119.781 115.700 0.157 0.000 2.707 26 S HA 0.423 4.893 4.470 -0.000 0.000 0.303 26 S C -1.396 173.299 174.600 0.159 0.000 1.132 26 S CA -0.568 57.709 58.200 0.129 0.000 1.046 26 S CB 0.004 63.253 63.200 0.082 0.000 1.004 26 S HN 0.841 nan 8.310 nan 0.000 0.483 27 H N 5.177 124.300 119.070 0.088 0.000 2.538 27 H HA 0.604 5.160 4.556 -0.000 0.000 0.353 27 H C -1.386 173.977 175.328 0.058 0.000 1.109 27 H CA -0.555 55.520 56.048 0.045 0.000 1.192 27 H CB 1.205 31.019 29.762 0.087 0.000 1.555 27 H HN 0.605 nan 8.280 nan 0.000 0.518 28 I N 3.600 123.879 120.570 -0.486 0.000 2.466 28 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 28 I C 0.039 175.888 176.117 -0.446 0.000 1.026 28 I CA -0.599 60.549 61.300 -0.253 0.000 1.078 28 I CB 2.222 40.165 38.000 -0.094 0.000 1.249 28 I HN 0.501 nan 8.210 nan 0.000 0.429 29 T N 5.622 120.127 114.554 -0.080 0.000 2.738 29 T HA 0.116 4.466 4.350 -0.000 0.000 0.294 29 T C 1.298 176.117 174.700 0.199 0.000 0.914 29 T CA -0.261 61.927 62.100 0.146 0.000 1.052 29 T CB 0.989 70.052 68.868 0.325 0.000 0.897 29 T HN 0.326 nan 8.240 nan 0.000 0.522 30 V N 2.601 122.574 119.914 0.098 0.000 2.307 30 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 30 V C 1.261 177.324 176.094 -0.051 0.000 1.045 30 V CA 1.472 63.779 62.300 0.012 0.000 1.024 30 V CB -0.297 31.499 31.823 -0.045 0.000 0.651 30 V HN 0.965 nan 8.190 nan 0.000 0.449 31 A N -0.901 121.947 122.820 0.046 0.000 2.547 31 A HA 0.722 5.042 4.320 -0.000 0.000 0.279 31 A C -0.222 177.509 177.584 0.246 0.000 1.088 31 A CA 0.266 52.331 52.037 0.047 0.000 0.796 31 A CB 0.901 19.858 19.000 -0.070 0.000 1.308 31 A HN 0.419 nan 8.150 nan 0.000 0.415 32 G N -0.284 108.841 108.800 0.542 0.000 2.949 32 G HA2 0.718 4.677 3.960 -0.000 0.000 0.285 32 G HA3 0.718 4.677 3.960 -0.000 0.000 0.285 32 G C 0.738 175.743 174.900 0.175 0.000 1.395 32 G CA 0.244 45.499 45.100 0.258 0.000 0.901 32 G HN 1.322 nan 8.290 nan 0.000 0.519 33 A N -0.649 122.259 122.820 0.148 0.000 1.825 33 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 33 A C 2.364 180.004 177.584 0.094 0.000 1.206 33 A CA 1.521 53.630 52.037 0.120 0.000 0.609 33 A CB -0.924 18.162 19.000 0.143 0.000 0.851 33 A HN 0.501 nan 8.150 nan 0.000 0.445 34 L N -0.514 120.774 121.223 0.109 0.000 2.093 34 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 34 L C 2.258 179.118 176.870 -0.015 0.000 1.085 34 L CA 1.626 56.508 54.840 0.070 0.000 0.755 34 L CB -0.584 41.545 42.059 0.116 0.000 0.904 34 L HN 0.452 nan 8.230 nan 0.000 0.435 35 N N -1.152 117.476 118.700 -0.119 0.000 2.250 35 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 35 N C 1.061 176.295 175.510 -0.460 0.000 1.017 35 N CA 1.047 53.871 53.050 -0.377 0.000 0.866 35 N CB 0.034 38.073 38.487 -0.747 0.000 0.985 35 N HN 0.428 nan 8.380 nan 0.000 0.429 36 H N -2.593 116.521 119.070 0.073 0.000 3.233 36 H HA 0.395 4.951 4.556 -0.000 0.000 0.263 36 H C 0.757 176.111 175.328 0.042 0.000 1.168 36 H CA 0.163 56.241 56.048 0.050 0.000 1.159 36 H CB 1.221 31.009 29.762 0.042 0.000 1.593 36 H HN 0.172 nan 8.280 nan 0.000 0.580 37 G N 1.085 109.949 108.800 0.106 0.000 2.141 37 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 37 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 37 G C 0.205 175.154 174.900 0.081 0.000 0.982 37 G CA -0.039 45.111 45.100 0.083 0.000 0.662 37 G HN 0.045 nan 8.290 nan 0.000 0.527 38 M N -0.493 119.165 119.600 0.097 0.000 2.245 38 M HA 0.346 4.826 4.480 -0.000 0.000 0.330 38 M C 1.340 177.671 176.300 0.052 0.000 1.098 38 M CA 0.665 56.003 55.300 0.063 0.000 1.172 38 M CB 0.552 33.188 32.600 0.059 0.000 1.467 38 M HN 0.250 nan 8.290 nan 0.000 0.454 39 K N 0.397 120.816 120.400 0.032 0.000 2.481 39 K HA 0.190 4.510 4.320 -0.000 0.000 0.210 39 K C 0.634 177.241 176.600 0.013 0.000 1.161 39 K CA 0.124 56.429 56.287 0.030 0.000 1.023 39 K CB 1.133 33.649 32.500 0.028 0.000 0.971 39 K HN 0.624 nan 8.250 nan 0.000 0.577 40 E N 0.405 120.603 120.200 -0.003 0.000 2.444 40 E HA 0.049 4.399 4.350 -0.000 0.000 0.209 40 E C -0.036 176.536 176.600 -0.047 0.000 0.806 40 E CA 0.023 56.410 56.400 -0.021 0.000 1.240 40 E CB 1.526 31.213 29.700 -0.021 0.000 1.238 40 E HN 0.041 nan 8.360 nan 0.000 0.591 41 V N -0.452 119.429 119.914 -0.055 0.000 2.876 41 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 41 V C -1.013 175.017 176.094 -0.108 0.000 1.085 41 V CA -0.953 61.285 62.300 -0.103 0.000 0.945 41 V CB 2.213 33.969 31.823 -0.111 0.000 1.017 41 V HN 0.123 nan 8.190 nan 0.000 0.428 42 E N 1.966 122.050 120.200 -0.194 0.000 2.292 42 E HA 0.718 5.068 4.350 -0.000 0.000 0.272 42 E C -2.042 174.313 176.600 -0.409 0.000 0.881 42 E CA -0.746 55.532 56.400 -0.203 0.000 0.754 42 E CB 2.632 32.259 29.700 -0.122 0.000 1.201 42 E HN 0.717 nan 8.360 nan 0.000 0.425 43 V N 4.426 124.167 119.914 -0.288 0.000 2.417 43 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 43 V C -0.746 175.249 176.094 -0.165 0.000 1.024 43 V CA -0.655 61.464 62.300 -0.301 0.000 0.861 43 V CB 0.929 32.653 31.823 -0.165 0.000 0.985 43 V HN 0.596 nan 8.190 nan 0.000 0.436 44 W N 4.432 125.593 121.300 -0.231 0.000 2.761 44 W HA 0.705 5.365 4.660 -0.000 0.000 0.340 44 W C -0.763 175.570 176.519 -0.309 0.000 1.072 44 W CA -1.548 55.592 57.345 -0.340 0.000 1.215 44 W CB 1.859 31.076 29.460 -0.404 0.000 1.420 44 W HN 0.376 nan 8.180 nan 0.000 0.519 45 L N 2.619 123.771 121.223 -0.119 0.000 2.325 45 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 45 L C -0.574 176.224 176.870 -0.120 0.000 1.004 45 L CA -0.210 54.575 54.840 -0.091 0.000 0.823 45 L CB 1.103 43.113 42.059 -0.082 0.000 1.236 45 L HN 0.434 nan 8.230 nan 0.000 0.415 46 Q N 3.115 122.907 119.800 -0.013 0.000 2.347 46 Q HA 0.632 4.972 4.340 -0.000 0.000 0.271 46 Q C -1.174 174.886 176.000 0.100 0.000 1.064 46 Q CA -0.786 55.042 55.803 0.043 0.000 0.800 46 Q CB 2.574 31.381 28.738 0.115 0.000 1.304 46 Q HN 0.594 nan 8.270 nan 0.000 0.438 47 T N 2.384 117.004 114.554 0.110 0.000 2.829 47 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 47 T C -0.704 174.087 174.700 0.152 0.000 0.999 47 T CA -0.508 61.667 62.100 0.124 0.000 0.983 47 T CB 0.774 69.699 68.868 0.095 0.000 0.968 47 T HN 0.301 nan 8.240 nan 0.000 0.446 48 I N 3.089 123.761 120.570 0.171 0.000 2.498 48 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 48 I C 0.852 177.063 176.117 0.158 0.000 1.032 48 I CA -0.734 60.676 61.300 0.182 0.000 1.073 48 I CB 2.055 40.194 38.000 0.231 0.000 1.251 48 I HN 0.775 nan 8.210 nan 0.000 0.426 49 S N 6.939 122.723 115.700 0.141 0.000 2.645 49 S HA 0.551 5.021 4.470 -0.000 0.000 0.266 49 S C -2.662 172.012 174.600 0.123 0.000 1.258 49 S CA -1.179 57.093 58.200 0.119 0.000 0.990 49 S CB 0.754 64.016 63.200 0.102 0.000 0.967 49 S HN 0.333 nan 8.310 nan 0.000 0.556 50 P HA 0.226 nan 4.420 nan 0.000 0.262 50 P C 1.058 178.426 177.300 0.113 0.000 1.182 50 P CA 1.567 64.714 63.100 0.078 0.000 0.761 50 P CB 0.089 31.814 31.700 0.041 0.000 0.795 51 G N 1.599 110.495 108.800 0.159 0.000 2.253 51 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 51 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 51 G C 0.190 175.295 174.900 0.342 0.000 0.998 51 G CA -0.279 44.992 45.100 0.284 0.000 0.621 51 G HN 0.533 nan 8.290 nan 0.000 0.524 52 Q N 0.481 120.444 119.800 0.271 0.000 2.368 52 Q HA 0.676 5.016 4.340 -0.000 0.000 0.237 52 Q C 0.627 176.830 176.000 0.338 0.000 0.987 52 Q CA 0.247 56.200 55.803 0.250 0.000 0.896 52 Q CB 0.891 29.747 28.738 0.196 0.000 1.241 52 Q HN 0.640 nan 8.270 nan 0.000 0.485 53 R N -0.351 120.297 120.500 0.245 0.000 2.795 53 R HA 0.435 4.775 4.340 -0.000 0.000 0.275 53 R C -0.285 176.156 176.300 0.235 0.000 0.981 53 R CA -0.575 55.684 56.100 0.264 0.000 0.917 53 R CB 1.626 31.998 30.300 0.119 0.000 1.202 53 R HN 0.755 nan 8.270 nan 0.000 0.469 54 T N -0.417 114.306 114.554 0.282 0.000 2.828 54 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 54 T C -2.115 172.710 174.700 0.209 0.000 1.019 54 T CA -1.568 60.695 62.100 0.272 0.000 1.031 54 T CB 0.831 69.924 68.868 0.374 0.000 1.001 54 T HN 0.238 nan 8.240 nan 0.000 0.531 55 P HA 0.245 nan 4.420 nan 0.000 0.271 55 P C -0.195 177.200 177.300 0.160 0.000 1.233 55 P CA -0.521 62.654 63.100 0.126 0.000 0.789 55 P CB 0.236 32.007 31.700 0.118 0.000 0.951 56 I N 2.968 123.515 120.570 -0.038 0.000 2.517 56 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 56 I C 1.153 177.270 176.117 0.001 0.000 1.106 56 I CA 0.413 61.549 61.300 -0.273 0.000 1.402 56 I CB -0.297 37.252 38.000 -0.751 0.000 1.399 56 I HN 0.520 nan 8.210 nan 0.000 0.535 57 H N 6.082 125.045 119.070 -0.179 0.000 2.948 57 H HA 0.717 5.273 4.556 -0.000 0.000 0.315 57 H C -1.434 173.858 175.328 -0.060 0.000 1.360 57 H CA -1.329 54.735 56.048 0.025 0.000 1.125 57 H CB 1.466 31.199 29.762 -0.049 0.000 1.844 57 H HN 0.641 nan 8.280 nan 0.000 0.529 58 R N 0.186 120.795 120.500 0.182 0.000 2.855 58 R HA 0.651 4.991 4.340 -0.000 0.000 0.266 58 R C -1.741 174.624 176.300 0.110 0.000 1.034 58 R CA -0.949 55.172 56.100 0.034 0.000 0.944 58 R CB 2.038 32.458 30.300 0.200 0.000 1.219 58 R HN 0.857 nan 8.270 nan 0.000 0.474 59 H N -2.291 117.003 119.070 0.374 0.000 3.085 59 H HA 0.323 4.879 4.556 -0.000 0.000 0.356 59 H C -1.500 173.950 175.328 0.204 0.000 1.178 59 H CA -1.068 55.168 56.048 0.312 0.000 1.214 59 H CB 1.571 31.510 29.762 0.296 0.000 1.881 59 H HN 0.567 nan 8.280 nan 0.000 0.538 60 S N 1.796 117.683 115.700 0.312 0.000 3.869 60 S HA 0.532 5.002 4.470 -0.000 0.000 0.241 60 S C -0.255 174.428 174.600 0.139 0.000 1.363 60 S CA 0.213 58.521 58.200 0.180 0.000 0.894 60 S CB -1.808 61.461 63.200 0.114 0.000 1.519 60 S HN 0.859 nan 8.310 nan 0.000 0.470 61 C N 1.420 120.815 119.300 0.159 0.000 3.275 61 C HA 0.594 5.054 4.460 -0.000 0.000 0.340 61 C C -0.703 174.321 174.990 0.058 0.000 1.366 61 C CA -1.254 57.800 59.018 0.061 0.000 1.227 61 C CB 0.523 28.258 27.740 -0.008 0.000 1.512 61 C HN 0.570 nan 8.230 nan 0.000 0.461 62 E N 0.556 120.751 120.200 -0.008 0.000 2.349 62 E HA 0.533 4.882 4.350 -0.000 0.000 0.265 62 E C -0.642 175.910 176.600 -0.080 0.000 1.064 62 E CA -0.025 56.364 56.400 -0.018 0.000 0.886 62 E CB 1.179 30.856 29.700 -0.039 0.000 1.036 62 E HN 0.687 nan 8.360 nan 0.000 0.413 63 E N 1.645 121.809 120.200 -0.059 0.000 2.294 63 E HA 0.294 4.644 4.350 -0.000 0.000 0.272 63 E C -1.861 174.658 176.600 -0.135 0.000 0.896 63 E CA -0.449 55.863 56.400 -0.147 0.000 0.802 63 E CB 1.482 31.177 29.700 -0.009 0.000 1.267 63 E HN 0.154 nan 8.360 nan 0.000 0.406 64 V N 5.174 124.926 119.914 -0.270 0.000 2.495 64 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 64 V C -0.691 175.159 176.094 -0.405 0.000 1.031 64 V CA -0.551 61.615 62.300 -0.223 0.000 0.871 64 V CB 1.052 32.758 31.823 -0.194 0.000 0.988 64 V HN 0.576 nan 8.190 nan 0.000 0.432 65 F N 2.264 121.908 119.950 -0.511 0.000 2.458 65 F HA 0.690 5.217 4.527 -0.000 0.000 0.330 65 F C 0.580 176.023 175.800 -0.595 0.000 1.082 65 F CA -0.451 57.151 58.000 -0.664 0.000 0.995 65 F CB 2.299 40.480 39.000 -1.366 0.000 1.170 65 F HN 0.504 nan 8.300 nan 0.000 0.478 66 T N -0.289 114.126 114.554 -0.233 0.000 2.881 66 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 66 T C -1.052 173.582 174.700 -0.109 0.000 0.990 66 T CA -0.831 61.163 62.100 -0.176 0.000 0.976 66 T CB 0.839 69.630 68.868 -0.127 0.000 0.970 66 T HN 0.272 nan 8.240 nan 0.000 0.438 67 V N 5.739 125.602 119.914 -0.086 0.000 2.389 67 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 67 V C 1.332 177.452 176.094 0.042 0.000 1.049 67 V CA -0.350 61.954 62.300 0.007 0.000 0.932 67 V CB 0.104 31.970 31.823 0.071 0.000 1.011 67 V HN 0.911 nan 8.190 nan 0.000 0.475 68 L N 3.448 124.701 121.223 0.051 0.000 2.127 68 L HA 0.197 4.537 4.340 -0.000 0.000 0.203 68 L C 0.952 177.866 176.870 0.074 0.000 1.080 68 L CA 1.138 56.007 54.840 0.048 0.000 0.768 68 L CB -0.064 42.016 42.059 0.035 0.000 0.924 68 L HN 0.519 nan 8.230 nan 0.000 0.444 69 K N -1.075 119.384 120.400 0.098 0.000 2.532 69 K HA 0.558 4.878 4.320 -0.000 0.000 0.265 69 K C -0.381 176.303 176.600 0.140 0.000 0.948 69 K CA -0.142 56.209 56.287 0.106 0.000 0.842 69 K CB 2.567 35.119 32.500 0.087 0.000 1.392 69 K HN 0.070 nan 8.250 nan 0.000 0.436 70 G N 1.698 110.581 108.800 0.138 0.000 2.725 70 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.220 70 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.220 70 G C -1.248 173.768 174.900 0.194 0.000 1.357 70 G CA -0.648 44.540 45.100 0.147 0.000 0.866 70 G HN 0.472 nan 8.290 nan 0.000 0.548 71 K N -0.878 119.609 120.400 0.145 0.000 2.509 71 K HA 0.780 5.100 4.320 -0.000 0.000 0.266 71 K C 0.173 176.664 176.600 -0.182 0.000 0.987 71 K CA -0.332 55.992 56.287 0.062 0.000 0.868 71 K CB 2.215 34.706 32.500 -0.015 0.000 1.421 71 K HN 1.745 nan 8.250 nan 0.000 0.444 72 G N -0.169 108.181 108.800 -0.750 0.000 2.428 72 G HA2 0.412 4.371 3.960 -0.000 0.000 0.304 72 G HA3 0.412 4.371 3.960 -0.000 0.000 0.304 72 G C -1.622 172.387 174.900 -1.486 0.000 1.303 72 G CA -0.481 43.977 45.100 -1.069 0.000 0.825 72 G HN 0.344 nan 8.290 nan 0.000 0.484 73 T N 0.429 114.401 114.554 -0.971 0.000 2.848 73 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 73 T C -1.017 173.664 174.700 -0.031 0.000 0.995 73 T CA -0.328 61.456 62.100 -0.528 0.000 0.970 73 T CB 1.731 70.403 68.868 -0.326 0.000 0.976 73 T HN 0.718 nan 8.240 nan 0.000 0.441 74 L N 4.506 125.751 121.223 0.038 0.000 2.275 74 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 74 L C -1.274 175.626 176.870 0.051 0.000 1.046 74 L CA -0.386 54.485 54.840 0.052 0.000 0.805 74 L CB 0.350 42.223 42.059 -0.310 0.000 1.193 74 L HN 0.574 nan 8.230 nan 0.000 0.426 75 L N 6.415 127.726 121.223 0.146 0.000 2.305 75 L HA 0.506 4.845 4.340 -0.000 0.000 0.284 75 L C -0.621 176.333 176.870 0.139 0.000 1.013 75 L CA -0.503 54.397 54.840 0.099 0.000 0.819 75 L CB 1.595 43.765 42.059 0.185 0.000 1.227 75 L HN 0.575 nan 8.230 nan 0.000 0.417 76 M N 2.480 122.080 119.600 -0.001 0.000 2.311 76 M HA 0.515 4.995 4.480 -0.000 0.000 0.325 76 M C 0.294 176.592 176.300 -0.004 0.000 1.061 76 M CA -0.382 54.958 55.300 0.067 0.000 0.957 76 M CB 1.636 34.240 32.600 0.007 0.000 1.646 76 M HN 0.617 nan 8.290 nan 0.000 0.434 77 G N 0.875 109.771 108.800 0.160 0.000 2.971 77 G HA2 0.620 4.580 3.960 -0.000 0.000 0.235 77 G HA3 0.620 4.580 3.960 -0.000 0.000 0.235 77 G C -1.057 173.899 174.900 0.094 0.000 1.351 77 G CA -0.390 44.778 45.100 0.113 0.000 1.039 77 G HN 0.599 nan 8.290 nan 0.000 0.563 78 S N -1.721 114.035 115.700 0.094 0.000 2.549 78 S HA 0.459 4.928 4.470 -0.000 0.000 0.297 78 S C 1.175 175.858 174.600 0.138 0.000 1.115 78 S CA 0.198 58.441 58.200 0.071 0.000 1.059 78 S CB 1.605 64.815 63.200 0.017 0.000 1.046 78 S HN 0.963 nan 8.310 nan 0.000 0.506 79 S N 2.053 117.773 115.700 0.032 0.000 2.535 79 S HA 0.045 4.515 4.470 -0.000 0.000 0.214 79 S C 1.467 175.993 174.600 -0.124 0.000 0.980 79 S CA 0.531 58.658 58.200 -0.121 0.000 0.907 79 S CB -0.117 63.016 63.200 -0.112 0.000 0.790 79 S HN 0.790 nan 8.310 nan 0.000 0.510 80 S N 0.673 116.369 115.700 -0.007 0.000 2.497 80 S HA 0.377 4.847 4.470 -0.000 0.000 0.218 80 S C 0.719 175.329 174.600 0.016 0.000 1.023 80 S CA -0.550 57.647 58.200 -0.006 0.000 0.913 80 S CB -0.490 62.698 63.200 -0.020 0.000 0.800 80 S HN 0.413 nan 8.310 nan 0.000 0.505 81 L N 1.461 122.689 121.223 0.008 0.000 2.425 81 L HA 0.278 4.618 4.340 -0.000 0.000 0.225 81 L C 1.796 178.639 176.870 -0.045 0.000 1.222 81 L CA -0.181 54.590 54.840 -0.114 0.000 0.832 81 L CB 0.267 42.133 42.059 -0.322 0.000 1.238 81 L HN 0.157 nan 8.230 nan 0.000 0.533 82 K N -0.657 119.635 120.400 -0.181 0.000 2.305 82 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 82 K C -0.772 175.783 176.600 -0.077 0.000 1.047 82 K CA 0.775 57.067 56.287 0.008 0.000 0.976 82 K CB 0.207 32.774 32.500 0.113 0.000 0.765 82 K HN 0.396 nan 8.250 nan 0.000 0.474 83 Y N -3.732 116.413 120.300 -0.258 0.000 2.638 83 Y HA 0.355 4.905 4.550 -0.000 0.000 0.339 83 Y C -2.585 173.109 175.900 -0.344 0.000 1.084 83 Y CA -3.136 54.685 58.100 -0.465 0.000 1.068 83 Y CB 0.419 38.784 38.460 -0.159 0.000 1.294 83 Y HN -0.256 nan 8.280 nan 0.000 0.480 84 P HA 0.067 nan 4.420 nan 0.000 0.217 84 P C 0.286 177.675 177.300 0.148 0.000 1.150 84 P CA 2.341 65.493 63.100 0.088 0.000 0.832 84 P CB -0.020 31.739 31.700 0.098 0.000 0.787 85 G N -0.669 108.314 108.800 0.305 0.000 2.758 85 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 85 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 85 G C -0.772 174.178 174.900 0.084 0.000 1.389 85 G CA -0.728 44.509 45.100 0.228 0.000 0.845 85 G HN 0.375 nan 8.290 nan 0.000 0.572 86 Q N 1.019 120.810 119.800 -0.014 0.000 2.283 86 Q HA 0.414 4.753 4.340 -0.000 0.000 0.301 86 Q C -1.238 174.538 176.000 -0.373 0.000 1.063 86 Q CA 0.139 55.804 55.803 -0.230 0.000 0.952 86 Q CB 0.613 29.268 28.738 -0.138 0.000 1.166 86 Q HN 0.588 nan 8.270 nan 0.000 0.381 87 P HA 0.141 nan 4.420 nan 0.000 0.281 87 P C -1.229 175.853 177.300 -0.363 0.000 1.264 87 P CA -0.526 62.180 63.100 -0.657 0.000 0.824 87 P CB 0.923 31.874 31.700 -1.248 0.000 1.092 88 Q N 0.162 119.820 119.800 -0.238 0.000 2.340 88 Q HA 0.251 4.591 4.340 -0.000 0.000 0.249 88 Q C -0.132 175.788 176.000 -0.132 0.000 0.957 88 Q CA 0.199 55.915 55.803 -0.145 0.000 0.882 88 Q CB 0.669 29.350 28.738 -0.094 0.000 1.235 88 Q HN 0.334 nan 8.270 nan 0.000 0.439 89 E N 2.319 122.465 120.200 -0.089 0.000 2.155 89 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 89 E C -1.101 175.471 176.600 -0.047 0.000 0.886 89 E CA -0.491 55.880 56.400 -0.047 0.000 0.752 89 E CB 1.182 30.877 29.700 -0.008 0.000 1.133 89 E HN 0.355 nan 8.360 nan 0.000 0.414 90 I N 4.522 125.057 120.570 -0.057 0.000 2.418 90 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 90 I C -2.285 173.779 176.117 -0.087 0.000 1.008 90 I CA -2.446 58.816 61.300 -0.063 0.000 1.104 90 I CB 1.404 39.360 38.000 -0.073 0.000 1.264 90 I HN 0.255 nan 8.210 nan 0.000 0.438 91 P HA 0.257 nan 4.420 nan 0.000 0.271 91 P C -1.047 176.229 177.300 -0.041 0.000 1.218 91 P CA 0.027 63.042 63.100 -0.142 0.000 0.780 91 P CB 0.553 32.221 31.700 -0.053 0.000 0.901 92 F N 1.228 121.156 119.950 -0.036 0.000 2.629 92 F HA 0.844 5.371 4.527 -0.000 0.000 0.316 92 F C -1.001 174.847 175.800 0.080 0.000 1.081 92 F CA -1.614 56.342 58.000 -0.072 0.000 0.954 92 F CB 1.153 40.096 39.000 -0.095 0.000 1.337 92 F HN 0.354 nan 8.300 nan 0.000 0.474 93 F N -1.669 118.500 119.950 0.365 0.000 2.789 93 F HA 0.482 5.009 4.527 0.000 0.000 0.319 93 F C -0.675 175.253 175.800 0.213 0.000 1.168 93 F CA -1.623 56.505 58.000 0.212 0.000 0.934 93 F CB 0.917 39.968 39.000 0.084 0.000 1.375 93 F HN 0.845 nan 8.300 nan 0.000 0.480 94 Q N 1.525 121.575 119.800 0.415 0.000 2.304 94 Q HA 0.064 4.404 4.340 -0.000 0.000 0.301 94 Q C 0.065 176.181 176.000 0.194 0.000 1.063 94 Q CA 1.063 57.018 55.803 0.254 0.000 0.947 94 Q CB 0.046 28.909 28.738 0.208 0.000 1.201 94 Q HN 0.814 nan 8.270 nan 0.000 0.389 95 N N 1.354 120.107 118.700 0.088 0.000 2.776 95 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 95 N C -1.483 174.004 175.510 -0.039 0.000 1.111 95 N CA 1.318 54.393 53.050 0.041 0.000 0.711 95 N CB -1.173 37.362 38.487 0.081 0.000 1.065 95 N HN 0.765 nan 8.380 nan 0.000 0.556 96 T N -3.933 110.554 114.554 -0.112 0.000 2.950 96 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 96 T C 0.287 174.932 174.700 -0.092 0.000 1.035 96 T CA -0.373 61.624 62.100 -0.172 0.000 1.028 96 T CB 2.715 71.397 68.868 -0.311 0.000 1.109 96 T HN 0.126 nan 8.240 nan 0.000 0.514 97 T N 0.815 115.335 114.554 -0.056 0.000 2.903 97 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 97 T C -1.926 172.791 174.700 0.028 0.000 1.093 97 T CA -0.924 61.107 62.100 -0.115 0.000 1.002 97 T CB 0.826 69.635 68.868 -0.100 0.000 1.127 97 T HN 0.710 nan 8.240 nan 0.000 0.488 98 F N -0.032 119.891 119.950 -0.044 0.000 2.608 98 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 98 F C -0.619 175.208 175.800 0.046 0.000 1.103 98 F CA -1.049 56.931 58.000 -0.033 0.000 0.954 98 F CB 1.370 40.311 39.000 -0.098 0.000 1.267 98 F HN 0.371 nan 8.300 nan 0.000 0.444 99 S N 3.105 118.914 115.700 0.181 0.000 2.473 99 S HA 0.633 5.103 4.470 -0.000 0.000 0.307 99 S C -0.624 174.060 174.600 0.139 0.000 1.094 99 S CA -0.624 57.645 58.200 0.115 0.000 1.070 99 S CB 1.198 64.422 63.200 0.040 0.000 1.019 99 S HN 0.463 nan 8.310 nan 0.000 0.480 100 I N 4.698 125.348 120.570 0.133 0.000 2.322 100 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 100 I C -2.217 173.917 176.117 0.027 0.000 1.060 100 I CA -2.777 58.545 61.300 0.036 0.000 1.309 100 I CB -0.247 37.694 38.000 -0.099 0.000 1.415 100 I HN 0.264 nan 8.210 nan 0.000 0.492 101 P HA -0.028 nan 4.420 nan 0.000 0.266 101 P C -0.014 177.308 177.300 0.036 0.000 1.186 101 P CA -0.201 62.912 63.100 0.022 0.000 0.767 101 P CB 0.421 32.128 31.700 0.013 0.000 0.820 102 V N 4.080 124.021 119.914 0.045 0.000 2.584 102 V HA -0.143 3.977 4.120 -0.000 0.000 0.303 102 V C 1.401 177.528 176.094 0.055 0.000 1.035 102 V CA 1.254 63.596 62.300 0.070 0.000 1.172 102 V CB -1.449 30.401 31.823 0.045 0.000 0.896 102 V HN 0.805 nan 8.190 nan 0.000 0.486 103 N N 1.100 119.854 118.700 0.090 0.000 2.972 103 N HA -0.158 4.582 4.740 -0.000 0.000 0.225 103 N C -0.096 175.430 175.510 0.028 0.000 0.883 103 N CA 0.941 54.017 53.050 0.044 0.000 1.010 103 N CB -0.461 38.013 38.487 -0.021 0.000 1.052 103 N HN 0.778 nan 8.380 nan 0.000 0.598 104 D N 1.764 122.189 120.400 0.042 0.000 2.425 104 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 104 D C -2.170 174.225 176.300 0.158 0.000 1.147 104 D CA -0.815 53.222 54.000 0.062 0.000 0.879 104 D CB 0.542 41.369 40.800 0.044 0.000 1.179 104 D HN 0.151 nan 8.370 nan 0.000 0.456 105 P HA 0.103 nan 4.420 nan 0.000 0.271 105 P C -0.483 176.930 177.300 0.188 0.000 1.220 105 P CA 0.167 63.292 63.100 0.041 0.000 0.768 105 P CB 0.691 32.292 31.700 -0.165 0.000 0.848 106 H N 0.990 119.976 119.070 -0.140 0.000 2.981 106 H HA 0.569 5.125 4.556 -0.000 0.000 0.327 106 H C -1.749 173.575 175.328 -0.007 0.000 1.342 106 H CA -0.900 55.172 56.048 0.041 0.000 1.123 106 H CB 1.616 31.395 29.762 0.029 0.000 1.851 106 H HN 0.461 nan 8.280 nan 0.000 0.531 107 Q N 1.305 121.254 119.800 0.249 0.000 2.340 107 Q HA 0.547 4.887 4.340 -0.000 0.000 0.276 107 Q C -2.010 174.199 176.000 0.348 0.000 1.048 107 Q CA -0.869 55.081 55.803 0.244 0.000 0.832 107 Q CB 3.104 32.026 28.738 0.306 0.000 1.373 107 Q HN 0.501 nan 8.270 nan 0.000 0.409 108 V N 3.543 123.688 119.914 0.384 0.000 2.417 108 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 108 V C -1.083 175.295 176.094 0.473 0.000 1.024 108 V CA -0.538 62.002 62.300 0.402 0.000 0.861 108 V CB 1.218 33.252 31.823 0.352 0.000 0.985 108 V HN 0.783 nan 8.190 nan 0.000 0.436 109 W N 5.892 127.326 121.300 0.222 0.000 2.656 109 W HA 0.504 5.164 4.660 0.000 0.000 0.327 109 W C -0.342 176.243 176.519 0.111 0.000 1.041 109 W CA -1.542 55.893 57.345 0.151 0.000 1.229 109 W CB 1.370 30.888 29.460 0.097 0.000 1.397 109 W HN 0.557 nan 8.180 nan 0.000 0.479 110 N N 3.307 122.148 118.700 0.235 0.000 2.605 110 N HA 0.022 4.762 4.740 -0.000 0.000 0.258 110 N C 0.602 175.919 175.510 -0.322 0.000 1.156 110 N CA 0.455 53.501 53.050 -0.007 0.000 1.008 110 N CB 0.568 39.130 38.487 0.125 0.000 1.354 110 N HN 0.364 nan 8.380 nan 0.000 0.509 111 S N 0.813 115.994 115.700 -0.866 0.000 2.650 111 S HA 0.004 4.473 4.470 -0.000 0.000 0.219 111 S C 0.438 174.764 174.600 -0.456 0.000 0.960 111 S CA -0.509 57.053 58.200 -1.065 0.000 0.925 111 S CB -0.172 61.990 63.200 -1.731 0.000 0.775 111 S HN 0.590 nan 8.310 nan 0.000 0.525 112 D N 1.354 121.587 120.400 -0.278 0.000 2.341 112 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 112 D C 0.874 177.087 176.300 -0.144 0.000 1.106 112 D CA -0.149 53.750 54.000 -0.168 0.000 0.905 112 D CB 0.810 41.561 40.800 -0.083 0.000 1.202 112 D HN 0.173 nan 8.370 nan 0.000 0.426 113 E N 0.909 120.978 120.200 -0.218 0.000 2.385 113 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 113 E C 0.492 176.798 176.600 -0.489 0.000 1.013 113 E CA 0.528 56.709 56.400 -0.365 0.000 0.866 113 E CB 0.317 29.711 29.700 -0.511 0.000 0.832 113 E HN 0.602 nan 8.360 nan 0.000 0.500 114 H N -0.986 118.092 119.070 0.013 0.000 3.067 114 H HA 0.177 4.732 4.556 -0.000 0.000 0.241 114 H C 0.255 175.599 175.328 0.027 0.000 0.961 114 H CA -0.223 55.838 56.048 0.021 0.000 1.123 114 H CB 0.999 30.769 29.762 0.013 0.000 1.448 114 H HN -0.080 nan 8.280 nan 0.000 0.457 115 E N 1.866 122.146 120.200 0.133 0.000 2.191 115 E HA 0.106 4.456 4.350 -0.000 0.000 0.278 115 E C -0.847 175.806 176.600 0.087 0.000 0.972 115 E CA -0.894 55.568 56.400 0.103 0.000 0.804 115 E CB 1.058 30.812 29.700 0.091 0.000 1.110 115 E HN 0.094 nan 8.360 nan 0.000 0.394 116 D N 2.442 122.896 120.400 0.090 0.000 2.400 116 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 116 D C -0.473 175.895 176.300 0.112 0.000 1.157 116 D CA 0.023 54.082 54.000 0.099 0.000 0.889 116 D CB 0.755 41.610 40.800 0.092 0.000 1.199 116 D HN 0.255 nan 8.370 nan 0.000 0.436 117 L N 1.713 123.018 121.223 0.138 0.000 2.287 117 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 117 L C -0.674 176.298 176.870 0.171 0.000 1.022 117 L CA -0.259 54.687 54.840 0.177 0.000 0.814 117 L CB 1.268 43.467 42.059 0.232 0.000 1.217 117 L HN 0.259 nan 8.230 nan 0.000 0.420 118 Q N 4.537 124.428 119.800 0.151 0.000 2.333 118 Q HA 0.720 5.060 4.340 -0.000 0.000 0.268 118 Q C -1.415 174.655 176.000 0.116 0.000 1.007 118 Q CA -0.761 55.115 55.803 0.122 0.000 0.810 118 Q CB 1.831 30.620 28.738 0.085 0.000 1.264 118 Q HN 0.684 nan 8.270 nan 0.000 0.452 119 V N 1.109 121.095 119.914 0.120 0.000 3.074 119 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 119 V C -0.933 175.179 176.094 0.029 0.000 1.117 119 V CA -1.131 61.225 62.300 0.093 0.000 1.014 119 V CB 1.904 33.845 31.823 0.196 0.000 1.057 119 V HN 0.757 nan 8.190 nan 0.000 0.438 120 L N 1.864 123.064 121.223 -0.039 0.000 2.313 120 L HA 0.737 5.077 4.340 -0.000 0.000 0.283 120 L C -0.883 175.863 176.870 -0.207 0.000 1.013 120 L CA -0.640 54.143 54.840 -0.096 0.000 0.816 120 L CB 1.974 43.969 42.059 -0.106 0.000 1.236 120 L HN 0.607 nan 8.230 nan 0.000 0.419 121 V N 4.899 124.655 119.914 -0.263 0.000 2.495 121 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 121 V C -0.267 175.471 176.094 -0.594 0.000 1.031 121 V CA -0.492 61.484 62.300 -0.539 0.000 0.871 121 V CB 2.092 33.617 31.823 -0.496 0.000 0.988 121 V HN 0.483 nan 8.190 nan 0.000 0.432 122 I N 5.817 126.028 120.570 -0.599 0.000 2.418 122 I HA 0.569 4.739 4.170 -0.000 0.000 0.287 122 I C -0.262 175.528 176.117 -0.545 0.000 1.008 122 I CA -0.299 60.688 61.300 -0.522 0.000 1.104 122 I CB 1.636 39.433 38.000 -0.337 0.000 1.264 122 I HN 0.621 nan 8.210 nan 0.000 0.438 123 I N 2.406 122.617 120.570 -0.597 0.000 2.797 123 I HA 0.782 4.952 4.170 -0.000 0.000 0.307 123 I C 0.143 176.091 176.117 -0.282 0.000 1.033 123 I CA -0.517 60.506 61.300 -0.462 0.000 1.071 123 I CB 2.102 39.770 38.000 -0.554 0.000 1.255 123 I HN 0.550 nan 8.210 nan 0.000 0.445 124 S N 2.020 117.606 115.700 -0.190 0.000 2.745 124 S HA 0.551 5.021 4.470 -0.000 0.000 0.292 124 S C 0.121 174.673 174.600 -0.080 0.000 1.133 124 S CA -0.822 57.308 58.200 -0.116 0.000 0.998 124 S CB 1.021 64.174 63.200 -0.078 0.000 1.087 124 S HN 0.831 nan 8.310 nan 0.000 0.551 125 R N -0.585 119.888 120.500 -0.044 0.000 3.158 125 R HA -0.110 4.230 4.340 -0.000 0.000 0.244 125 R C -2.416 173.885 176.300 0.001 0.000 0.900 125 R CA 0.434 56.525 56.100 -0.015 0.000 0.618 125 R CB -2.272 28.023 30.300 -0.008 0.000 1.061 125 R HN 0.598 nan 8.270 nan 0.000 0.471 126 P HA 0.249 nan 4.420 nan 0.000 0.276 126 P C -2.128 175.241 177.300 0.115 0.000 1.252 126 P CA -1.367 61.774 63.100 0.068 0.000 0.802 126 P CB 0.464 32.201 31.700 0.061 0.000 1.035 127 P HA 0.154 nan 4.420 nan 0.000 0.274 127 P C -0.481 176.971 177.300 0.252 0.000 1.256 127 P CA -0.298 62.970 63.100 0.280 0.000 0.795 127 P CB 0.230 32.159 31.700 0.382 0.000 1.038 128 A N 1.895 124.923 122.820 0.346 0.000 2.477 128 A HA 0.234 4.554 4.320 -0.000 0.000 0.246 128 A C 0.201 177.905 177.584 0.200 0.000 1.078 128 A CA 0.083 52.284 52.037 0.274 0.000 0.770 128 A CB -0.343 18.931 19.000 0.456 0.000 1.011 128 A HN 0.298 nan 8.150 nan 0.000 0.494 129 K N 3.459 123.914 120.400 0.092 0.000 2.484 129 K HA 0.413 4.733 4.320 -0.000 0.000 0.226 129 K C -0.904 175.728 176.600 0.053 0.000 1.031 129 K CA 0.094 56.356 56.287 -0.042 0.000 1.026 129 K CB 0.453 32.834 32.500 -0.199 0.000 1.412 129 K HN 0.611 nan 8.250 nan 0.000 0.492 130 I N 2.774 123.341 120.570 -0.005 0.000 2.342 130 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 130 I C -0.202 175.852 176.117 -0.106 0.000 1.010 130 I CA -0.728 60.583 61.300 0.019 0.000 1.308 130 I CB 0.437 38.270 38.000 -0.278 0.000 1.400 130 I HN 0.201 nan 8.210 nan 0.000 0.488 131 F N 6.350 126.342 119.950 0.070 0.000 2.420 131 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 131 F C 0.029 175.829 175.800 -0.000 0.000 1.113 131 F CA -0.503 57.494 58.000 -0.005 0.000 1.059 131 F CB 1.115 40.074 39.000 -0.068 0.000 1.128 131 F HN 0.137 nan 8.300 nan 0.000 0.475 132 L N 3.942 125.216 121.223 0.085 0.000 2.317 132 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 132 L C -1.110 175.733 176.870 -0.045 0.000 1.024 132 L CA -0.975 53.916 54.840 0.083 0.000 0.810 132 L CB 1.255 43.354 42.059 0.066 0.000 1.240 132 L HN 0.497 nan 8.230 nan 0.000 0.427 133 Y N -0.009 120.276 120.300 -0.025 0.000 2.387 133 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 133 Y C 0.739 176.566 175.900 -0.121 0.000 1.067 133 Y CA -0.913 57.138 58.100 -0.083 0.000 1.114 133 Y CB 1.322 39.676 38.460 -0.177 0.000 1.208 133 Y HN 0.642 nan 8.280 nan 0.000 0.458 134 D N -1.481 118.946 120.400 0.044 0.000 2.289 134 D HA 0.030 4.670 4.640 -0.000 0.000 0.207 134 D C -0.323 175.942 176.300 -0.059 0.000 0.966 134 D CA 0.875 54.867 54.000 -0.013 0.000 0.868 134 D CB 0.130 40.921 40.800 -0.015 0.000 0.943 134 D HN 0.557 nan 8.370 nan 0.000 0.514 135 D N -2.421 117.938 120.400 -0.068 0.000 2.713 135 D HA 0.085 4.725 4.640 -0.000 0.000 0.306 135 D C -0.629 175.563 176.300 -0.180 0.000 1.299 135 D CA -1.055 52.854 54.000 -0.152 0.000 0.823 135 D CB -0.455 40.327 40.800 -0.030 0.000 1.353 135 D HN -0.008 nan 8.370 nan 0.000 0.447 136 W N 0.118 121.405 121.300 -0.023 0.000 2.825 136 W HA 0.092 4.752 4.660 -0.000 0.000 0.243 136 W C 1.838 178.351 176.519 -0.009 0.000 1.293 136 W CA 0.895 58.212 57.345 -0.046 0.000 1.403 136 W CB -0.015 29.421 29.460 -0.040 0.000 1.134 136 W HN 0.464 nan 8.180 nan 0.000 0.666 137 S N -0.870 114.897 115.700 0.113 0.000 2.556 137 S HA 0.149 4.619 4.470 -0.000 0.000 0.216 137 S C 0.738 175.287 174.600 -0.085 0.000 0.970 137 S CA -0.522 57.632 58.200 -0.076 0.000 0.912 137 S CB -0.382 62.716 63.200 -0.170 0.000 0.790 137 S HN 0.211 nan 8.310 nan 0.000 0.504 138 M N 3.232 122.861 119.600 0.048 0.000 2.217 138 M HA 0.319 4.798 4.480 -0.000 0.000 0.352 138 M C -2.778 173.619 176.300 0.161 0.000 1.376 138 M CA -1.870 53.486 55.300 0.093 0.000 1.107 138 M CB 0.532 33.214 32.600 0.137 0.000 1.723 138 M HN -0.104 nan 8.290 nan 0.000 0.461 139 P HA 0.020 nan 4.420 nan 0.000 0.267 139 P C -0.578 176.786 177.300 0.107 0.000 1.200 139 P CA 0.334 63.490 63.100 0.092 0.000 0.772 139 P CB 0.345 32.089 31.700 0.073 0.000 0.855 140 H N -0.067 119.134 119.070 0.218 0.000 2.421 140 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 140 H C 1.780 177.078 175.328 -0.051 0.000 1.087 140 H CA 2.038 58.169 56.048 0.138 0.000 1.330 140 H CB -0.477 29.352 29.762 0.112 0.000 1.388 140 H HN 0.494 nan 8.280 nan 0.000 0.526 141 T N -2.031 112.578 114.554 0.092 0.000 3.007 141 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 141 T C 2.006 176.701 174.700 -0.008 0.000 1.107 141 T CA 0.732 62.843 62.100 0.017 0.000 1.118 141 T CB -0.062 68.825 68.868 0.031 0.000 0.889 141 T HN 0.385 nan 8.240 nan 0.000 0.506 142 A N 1.002 123.812 122.820 -0.016 0.000 2.195 142 A HA 0.752 5.072 4.320 -0.000 0.000 0.210 142 A C 1.495 179.030 177.584 -0.083 0.000 1.165 142 A CA 0.167 52.185 52.037 -0.031 0.000 0.806 142 A CB -0.610 18.380 19.000 -0.016 0.000 0.847 142 A HN 0.746 nan 8.150 nan 0.000 0.482 143 A N 0.069 122.764 122.820 -0.208 0.000 2.531 143 A HA 0.437 4.757 4.320 -0.000 0.000 0.236 143 A C 0.086 177.672 177.584 0.002 0.000 1.062 143 A CA 0.155 51.989 52.037 -0.338 0.000 0.760 143 A CB -0.021 18.453 19.000 -0.876 0.000 0.995 143 A HN 0.460 nan 8.150 nan 0.000 0.501 144 V N 4.203 124.121 119.914 0.008 0.000 2.370 144 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 144 V C 0.186 176.258 176.094 -0.038 0.000 1.029 144 V CA -0.566 61.755 62.300 0.035 0.000 0.870 144 V CB 0.925 32.735 31.823 -0.022 0.000 0.984 144 V HN 0.813 nan 8.190 nan 0.000 0.451 145 L N 5.610 126.721 121.223 -0.186 0.000 2.455 145 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 145 L C 0.105 176.813 176.870 -0.269 0.000 1.174 145 L CA 0.355 54.827 54.840 -0.613 0.000 0.869 145 L CB 0.394 42.014 42.059 -0.731 0.000 1.130 145 L HN 0.627 nan 8.230 nan 0.000 0.474 146 K N 5.866 126.150 120.400 -0.193 0.000 2.540 146 K HA 0.362 4.682 4.320 -0.000 0.000 0.218 146 K C -1.980 174.605 176.600 -0.026 0.000 1.017 146 K CA -0.329 55.907 56.287 -0.085 0.000 1.029 146 K CB -0.142 32.352 32.500 -0.009 0.000 1.348 146 K HN 0.450 nan 8.250 nan 0.000 0.508 147 F N 5.001 124.789 119.950 -0.269 0.000 2.539 147 F HA 0.601 5.127 4.527 -0.000 0.000 0.318 147 F C -2.331 173.184 175.800 -0.475 0.000 1.135 147 F CA -2.132 55.667 58.000 -0.336 0.000 0.915 147 F CB 1.365 40.174 39.000 -0.320 0.000 1.176 147 F HN 0.345 nan 8.300 nan 0.000 0.440 148 P HA 0.173 nan 4.420 nan 0.000 0.274 148 P C -0.668 176.282 177.300 -0.583 0.000 1.231 148 P CA -0.067 62.286 63.100 -1.244 0.000 0.790 148 P CB 0.881 31.929 31.700 -1.087 0.000 0.951 149 F N 1.591 121.171 119.950 -0.616 0.000 2.390 149 F HA 0.008 4.535 4.527 -0.000 0.000 0.307 149 F C 2.036 177.297 175.800 -0.899 0.000 1.227 149 F CA -0.170 57.366 58.000 -0.772 0.000 1.179 149 F CB 0.547 38.950 39.000 -0.994 0.000 1.280 149 F HN 0.193 nan 8.300 nan 0.000 0.548 150 V N 0.530 119.572 119.914 -1.453 0.000 2.380 150 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 150 V C 1.514 177.006 176.094 -1.004 0.000 1.063 150 V CA 2.047 63.743 62.300 -1.005 0.000 1.055 150 V CB -1.729 29.594 31.823 -0.833 0.000 0.657 150 V HN 0.924 nan 8.190 nan 0.000 0.455 151 W N 0.555 121.217 121.300 -1.063 0.000 3.077 151 W HA 0.355 5.015 4.660 -0.000 0.000 0.245 151 W C 1.209 177.434 176.519 -0.489 0.000 1.316 151 W CA 0.272 56.875 57.345 -1.236 0.000 1.537 151 W CB -0.812 27.837 29.460 -1.352 0.000 1.131 151 W HN 0.199 nan 8.180 nan 0.000 0.695 152 D N 0.428 120.653 120.400 -0.293 0.000 2.474 152 D HA -0.048 4.592 4.640 -0.000 0.000 0.213 152 D C 1.589 177.813 176.300 -0.128 0.000 1.120 152 D CA 0.228 54.173 54.000 -0.091 0.000 0.836 152 D CB 0.087 40.852 40.800 -0.059 0.000 1.019 152 D HN 0.310 nan 8.370 nan 0.000 0.507 153 E N 1.141 121.210 120.200 -0.219 0.000 2.049 153 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 153 E C 1.115 177.706 176.600 -0.016 0.000 1.007 153 E CA 1.174 57.485 56.400 -0.150 0.000 0.809 153 E CB 0.120 29.715 29.700 -0.176 0.000 0.749 153 E HN 0.171 nan 8.360 nan 0.000 0.450 154 D N 0.079 120.483 120.400 0.007 0.000 2.097 154 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 154 D C 2.072 178.394 176.300 0.037 0.000 0.989 154 D CA 0.882 54.902 54.000 0.033 0.000 0.827 154 D CB -0.503 40.333 40.800 0.059 0.000 0.966 154 D HN 0.219 nan 8.370 nan 0.000 0.456 155 c N 0.149 118.780 118.600 0.052 0.000 2.440 155 c HA -0.068 4.501 4.570 -0.000 0.000 0.278 155 c C 2.478 176.601 174.090 0.056 0.000 1.295 155 c CA -0.261 56.097 56.329 0.047 0.000 1.738 155 c CB -1.172 41.371 42.510 0.055 0.000 1.987 155 c HN 0.253 nan 8.230 nan 0.000 0.492 156 F N 2.208 122.109 119.950 -0.081 0.000 2.134 156 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 156 F C 2.370 178.116 175.800 -0.090 0.000 1.097 156 F CA 1.756 59.690 58.000 -0.110 0.000 1.264 156 F CB -0.300 38.559 39.000 -0.234 0.000 1.001 156 F HN 0.148 nan 8.300 nan 0.000 0.479 157 E N 0.230 120.435 120.200 0.007 0.000 2.150 157 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 157 E C 2.235 178.766 176.600 -0.115 0.000 0.985 157 E CA 1.037 57.390 56.400 -0.078 0.000 0.814 157 E CB -0.672 29.022 29.700 -0.011 0.000 0.752 157 E HN 0.464 nan 8.360 nan 0.000 0.466 158 A N 0.433 123.207 122.820 -0.077 0.000 2.169 158 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 158 A C 2.085 179.616 177.584 -0.088 0.000 1.153 158 A CA 1.062 53.059 52.037 -0.066 0.000 0.756 158 A CB 0.024 19.007 19.000 -0.029 0.000 0.813 158 A HN 0.182 nan 8.150 nan 0.000 0.471 159 A N -0.401 122.336 122.820 -0.138 0.000 2.195 159 A HA 0.234 4.554 4.320 -0.000 0.000 0.210 159 A C 1.205 178.678 177.584 -0.184 0.000 1.165 159 A CA -0.004 51.952 52.037 -0.134 0.000 0.806 159 A CB -0.045 18.890 19.000 -0.108 0.000 0.847 159 A HN 0.431 nan 8.150 nan 0.000 0.482 160 K N 0.000 120.244 120.400 -0.260 0.000 2.780 160 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 160 K CA 0.000 56.140 56.287 -0.245 0.000 0.838 160 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543