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 1a4j_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE PTFGGGTKLE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 L N 2.573 123.753 121.223 -0.071 0.000 2.326 2 L HA 0.491 4.833 4.340 0.003 0.000 0.278 2 L C -0.700 176.148 176.870 -0.036 0.000 1.092 2 L CA -0.530 54.256 54.840 -0.090 0.000 0.810 2 L CB 1.151 43.144 42.059 -0.109 0.000 1.153 2 L HN 0.446 nan 8.230 nan 0.000 0.439 3 V N 5.106 125.007 119.914 -0.023 0.000 2.427 3 V HA 0.458 4.579 4.120 0.003 0.000 0.286 3 V C 0.106 176.214 176.094 0.024 0.000 1.034 3 V CA -0.698 61.606 62.300 0.007 0.000 0.893 3 V CB 1.362 33.192 31.823 0.012 0.000 0.982 3 V HN 0.667 nan 8.190 nan 0.000 0.452 4 M N 3.527 123.150 119.600 0.039 0.000 2.114 4 M HA 0.407 4.889 4.480 0.003 0.000 0.332 4 M C -0.471 175.876 176.300 0.079 0.000 1.014 4 M CA -0.114 55.217 55.300 0.053 0.000 0.956 4 M CB 1.459 34.077 32.600 0.030 0.000 1.551 4 M HN 0.587 nan 8.290 nan 0.000 0.427 5 T N 3.399 118.004 114.554 0.085 0.000 2.770 5 T HA 0.330 4.682 4.350 0.003 0.000 0.297 5 T C 0.101 174.871 174.700 0.118 0.000 0.997 5 T CA -0.491 61.665 62.100 0.093 0.000 0.949 5 T CB 0.780 69.692 68.868 0.074 0.000 0.941 5 T HN 0.505 nan 8.240 nan 0.000 0.457 6 Q N 2.335 122.216 119.800 0.134 0.000 2.337 6 Q HA 0.202 4.543 4.340 0.003 0.000 0.255 6 Q C 1.009 177.088 176.000 0.132 0.000 0.997 6 Q CA -0.333 55.571 55.803 0.168 0.000 0.925 6 Q CB 0.991 29.846 28.738 0.195 0.000 1.212 6 Q HN 0.625 nan 8.270 nan 0.000 0.436 7 T N 2.710 117.342 114.554 0.129 0.000 2.569 7 T HA -0.068 4.284 4.350 0.003 0.000 0.263 7 T C -1.523 173.224 174.700 0.077 0.000 1.074 7 T CA 0.847 63.003 62.100 0.093 0.000 1.176 7 T CB -0.960 67.959 68.868 0.085 0.000 0.863 7 T HN 0.501 nan 8.240 nan 0.000 0.410 8 P HA 0.200 nan 4.420 nan 0.000 0.273 8 P C 0.753 178.091 177.300 0.062 0.000 1.319 8 P CA -0.070 63.066 63.100 0.059 0.000 0.885 8 P CB 0.155 31.883 31.700 0.047 0.000 1.015 9 L N 1.631 122.885 121.223 0.051 0.000 2.046 9 L HA -0.054 4.288 4.340 0.003 0.000 0.208 9 L C 0.616 177.510 176.870 0.041 0.000 1.077 9 L CA 1.875 56.742 54.840 0.045 0.000 0.747 9 L CB -0.058 42.023 42.059 0.036 0.000 0.896 9 L HN 0.310 nan 8.230 nan 0.000 0.432 10 S N -0.865 114.861 115.700 0.043 0.000 2.547 10 S HA 0.472 4.943 4.470 0.003 0.000 0.281 10 S C -0.903 173.731 174.600 0.058 0.000 1.118 10 S CA -0.600 57.632 58.200 0.053 0.000 0.947 10 S CB 1.655 64.881 63.200 0.044 0.000 1.053 10 S HN 0.171 nan 8.310 nan 0.000 0.482 11 L N 5.985 127.249 121.223 0.070 0.000 2.388 11 L HA 0.522 4.863 4.340 0.003 0.000 0.267 11 L C -2.621 174.298 176.870 0.081 0.000 0.995 11 L CA -2.238 52.637 54.840 0.059 0.000 0.864 11 L CB 2.104 44.179 42.059 0.027 0.000 1.216 11 L HN 0.447 nan 8.230 nan 0.000 0.430 12 P HA 0.253 nan 4.420 nan 0.000 0.280 12 P C -1.039 176.312 177.300 0.085 0.000 1.244 12 P CA -0.095 63.087 63.100 0.137 0.000 0.784 12 P CB 1.982 33.805 31.700 0.205 0.000 0.913 13 V N 2.543 122.498 119.914 0.068 0.000 3.147 13 V HA 0.479 4.601 4.120 0.003 0.000 0.306 13 V C -0.869 175.233 176.094 0.013 0.000 1.209 13 V CA -0.563 61.754 62.300 0.029 0.000 1.023 13 V CB 2.616 34.444 31.823 0.009 0.000 1.059 13 V HN 0.438 nan 8.190 nan 0.000 0.435 14 S N 4.548 120.245 115.700 -0.004 0.000 2.541 14 S HA 0.631 5.102 4.470 0.003 0.000 0.283 14 S C -0.364 174.223 174.600 -0.020 0.000 1.196 14 S CA -0.498 57.691 58.200 -0.017 0.000 1.062 14 S CB 1.251 64.438 63.200 -0.021 0.000 1.009 14 S HN 0.642 nan 8.310 nan 0.000 0.502 15 L N 2.285 123.494 121.223 -0.022 0.000 2.514 15 L HA 0.229 4.570 4.340 0.003 0.000 0.280 15 L C 1.601 178.453 176.870 -0.030 0.000 1.223 15 L CA 0.724 55.550 54.840 -0.023 0.000 0.864 15 L CB -0.216 41.831 42.059 -0.020 0.000 1.118 15 L HN 1.088 nan 8.230 nan 0.000 0.494 16 G N 1.706 110.483 108.800 -0.038 0.000 2.253 16 G HA2 -0.240 3.722 3.960 0.003 0.000 0.251 16 G HA3 -0.240 3.722 3.960 0.003 0.000 0.251 16 G C 0.073 174.943 174.900 -0.049 0.000 0.998 16 G CA 0.064 45.139 45.100 -0.043 0.000 0.621 16 G HN 0.627 nan 8.290 nan 0.000 0.524 17 D N 0.215 120.587 120.400 -0.046 0.000 2.423 17 D HA 0.557 5.199 4.640 0.003 0.000 0.255 17 D C 0.683 176.942 176.300 -0.067 0.000 1.174 17 D CA 0.060 54.031 54.000 -0.048 0.000 1.008 17 D CB 0.684 41.462 40.800 -0.035 0.000 1.101 17 D HN 0.602 nan 8.370 nan 0.000 0.516 18 Q N -0.098 119.662 119.800 -0.067 0.000 2.235 18 Q HA 0.623 4.965 4.340 0.003 0.000 0.250 18 Q C -1.616 174.331 176.000 -0.088 0.000 0.909 18 Q CA -0.759 54.991 55.803 -0.088 0.000 0.910 18 Q CB 1.447 30.138 28.738 -0.079 0.000 1.223 18 Q HN 0.385 nan 8.270 nan 0.000 0.432 19 A N 2.609 125.357 122.820 -0.120 0.000 2.365 19 A HA 0.733 5.054 4.320 0.003 0.000 0.318 19 A C -0.976 176.517 177.584 -0.152 0.000 1.091 19 A CA -0.700 51.260 52.037 -0.127 0.000 0.763 19 A CB 2.102 21.008 19.000 -0.156 0.000 1.248 19 A HN 0.625 nan 8.150 nan 0.000 0.442 20 S N 1.453 117.076 115.700 -0.128 0.000 2.779 20 S HA 0.580 5.051 4.470 0.003 0.000 0.293 20 S C -0.964 173.566 174.600 -0.116 0.000 1.150 20 S CA -0.275 57.848 58.200 -0.130 0.000 1.057 20 S CB 0.186 63.339 63.200 -0.078 0.000 1.021 20 S HN 0.538 nan 8.310 nan 0.000 0.485 21 I N 2.683 123.145 120.570 -0.181 0.000 2.412 21 I HA 0.427 4.599 4.170 0.003 0.000 0.296 21 I C 0.296 176.425 176.117 0.020 0.000 0.987 21 I CA -0.197 61.042 61.300 -0.102 0.000 1.180 21 I CB 2.039 39.926 38.000 -0.189 0.000 1.340 21 I HN 0.422 nan 8.210 nan 0.000 0.455 22 S N 4.545 120.348 115.700 0.171 0.000 2.549 22 S HA 0.564 5.035 4.470 0.003 0.000 0.297 22 S C -1.224 173.626 174.600 0.416 0.000 1.115 22 S CA -0.460 57.907 58.200 0.278 0.000 1.059 22 S CB 1.351 64.646 63.200 0.160 0.000 1.046 22 S HN 0.715 nan 8.310 nan 0.000 0.506 23 c N 5.059 123.931 118.600 0.455 0.000 2.481 23 c HA 0.737 5.309 4.570 0.003 0.000 0.324 23 c C -0.727 173.528 174.090 0.276 0.000 1.170 23 c CA -0.656 55.866 56.329 0.322 0.000 1.361 23 c CB 0.598 43.196 42.510 0.147 0.000 1.977 23 c HN 1.012 nan 8.230 nan 0.000 0.459 24 R N 4.027 124.638 120.500 0.186 0.000 2.561 24 R HA 0.677 5.019 4.340 0.003 0.000 0.297 24 R C -0.415 175.965 176.300 0.133 0.000 0.969 24 R CA 0.040 56.231 56.100 0.150 0.000 0.879 24 R CB 1.850 32.206 30.300 0.093 0.000 1.178 24 R HN 0.911 nan 8.270 nan 0.000 0.445 25 S N 1.883 117.676 115.700 0.155 0.000 2.608 25 S HA 0.152 4.623 4.470 0.003 0.000 0.291 25 S C 1.148 175.786 174.600 0.064 0.000 1.146 25 S CA -0.241 58.026 58.200 0.112 0.000 1.043 25 S CB 1.851 65.147 63.200 0.159 0.000 1.037 25 S HN 0.748 nan 8.310 nan 0.000 0.520 26 S N 2.037 117.753 115.700 0.026 0.000 2.368 26 S HA -0.103 4.368 4.470 0.003 0.000 0.225 26 S C 0.537 175.127 174.600 -0.017 0.000 1.030 26 S CA 0.606 58.804 58.200 -0.005 0.000 0.999 26 S CB -0.727 62.454 63.200 -0.032 0.000 0.844 26 S HN 0.869 nan 8.310 nan 0.000 0.459 27 Q N 0.528 120.309 119.800 -0.032 0.000 2.445 27 Q HA 0.605 4.946 4.340 0.003 0.000 0.281 27 Q C -0.738 175.310 176.000 0.081 0.000 1.101 27 Q CA -0.758 55.030 55.803 -0.025 0.000 0.833 27 Q CB 1.591 30.227 28.738 -0.170 0.000 1.416 27 Q HN 0.257 nan 8.270 nan 0.000 0.451 28 S N 0.404 116.176 115.700 0.120 0.000 2.549 28 S HA 0.092 4.563 4.470 0.003 0.000 0.286 28 S C 0.402 175.158 174.600 0.260 0.000 1.314 28 S CA -0.331 57.969 58.200 0.167 0.000 1.062 28 S CB 0.094 63.369 63.200 0.125 0.000 0.865 28 S HN 0.572 nan 8.310 nan 0.000 0.498 29 L N 4.679 126.062 121.223 0.266 0.000 2.685 29 L HA 0.260 4.601 4.340 0.003 0.000 0.233 29 L C -0.292 176.676 176.870 0.164 0.000 1.173 29 L CA -0.368 54.607 54.840 0.225 0.000 0.961 29 L CB -0.032 42.116 42.059 0.148 0.000 1.217 29 L HN 0.432 nan 8.230 nan 0.000 0.478 30 V N 0.127 120.132 119.914 0.152 0.000 2.370 30 V HA 0.041 4.162 4.120 0.003 0.000 0.257 30 V C 0.458 176.609 176.094 0.095 0.000 1.064 30 V CA -0.402 61.967 62.300 0.114 0.000 0.975 30 V CB -0.057 31.822 31.823 0.094 0.000 1.067 30 V HN 0.313 nan 8.190 nan 0.000 0.485 31 H N 3.584 122.682 119.070 0.048 0.000 2.836 31 H HA 0.027 4.585 4.556 0.002 0.000 0.368 31 H C 1.682 177.031 175.328 0.034 0.000 1.164 31 H CA 0.792 56.870 56.048 0.050 0.000 1.425 31 H CB 1.121 31.021 29.762 0.231 0.000 1.414 31 H HN 0.740 nan 8.280 nan 0.000 0.614 32 S N 1.898 117.655 115.700 0.095 0.000 2.507 32 S HA -0.185 4.286 4.470 0.003 0.000 0.235 32 S C 1.471 176.204 174.600 0.222 0.000 0.988 32 S CA 0.871 59.148 58.200 0.129 0.000 0.944 32 S CB -0.227 62.995 63.200 0.036 0.000 0.762 32 S HN 0.847 nan 8.310 nan 0.000 0.526 33 N N 1.238 120.171 118.700 0.389 0.000 2.461 33 N HA 0.208 4.949 4.740 0.003 0.000 0.188 33 N C 1.311 176.876 175.510 0.091 0.000 1.134 33 N CA 1.060 54.208 53.050 0.163 0.000 0.878 33 N CB -0.280 38.227 38.487 0.033 0.000 0.972 33 N HN 0.599 nan 8.380 nan 0.000 0.456 34 G N 0.281 109.146 108.800 0.109 0.000 2.784 34 G HA2 -0.279 3.683 3.960 0.003 0.000 0.204 34 G HA3 -0.279 3.683 3.960 0.003 0.000 0.204 34 G C -0.131 174.767 174.900 -0.002 0.000 1.300 34 G CA -0.100 45.028 45.100 0.046 0.000 0.863 34 G HN 0.525 nan 8.290 nan 0.000 0.541 35 N N 1.275 119.922 118.700 -0.088 0.000 2.273 35 N HA 0.431 5.172 4.740 0.003 0.000 0.227 35 N C -0.263 175.061 175.510 -0.309 0.000 1.292 35 N CA 1.329 54.196 53.050 -0.305 0.000 0.875 35 N CB 0.306 38.379 38.487 -0.691 0.000 1.105 35 N HN 0.334 nan 8.380 nan 0.000 0.434 36 T N 1.459 115.791 114.554 -0.369 0.000 2.991 36 T HA 0.206 4.557 4.350 0.003 0.000 0.347 36 T C -0.795 173.693 174.700 -0.352 0.000 1.122 36 T CA -0.335 61.647 62.100 -0.195 0.000 1.062 36 T CB -0.320 68.547 68.868 -0.001 0.000 1.043 36 T HN 0.285 nan 8.240 nan 0.000 0.491 37 Y N 3.648 123.865 120.300 -0.139 0.000 2.603 37 Y HA 0.315 4.866 4.550 0.003 0.000 0.341 37 Y C 0.396 175.897 175.900 -0.665 0.000 1.272 37 Y CA -0.841 57.076 58.100 -0.304 0.000 1.891 37 Y CB 0.028 38.448 38.460 -0.067 0.000 1.910 37 Y HN 0.327 nan 8.280 nan 0.000 0.432 38 L N 4.353 125.124 121.223 -0.754 0.000 2.319 38 L HA 0.488 4.830 4.340 0.003 0.000 0.281 38 L C -1.152 175.224 176.870 -0.824 0.000 1.005 38 L CA -0.470 53.853 54.840 -0.862 0.000 0.828 38 L CB 0.387 41.719 42.059 -1.212 0.000 1.227 38 L HN 0.540 nan 8.230 nan 0.000 0.415 39 H N 3.216 122.128 119.070 -0.263 0.000 2.710 39 H HA 0.554 5.111 4.556 0.002 0.000 0.361 39 H C -1.508 173.662 175.328 -0.265 0.000 1.175 39 H CA -0.353 55.590 56.048 -0.174 0.000 1.206 39 H CB 1.479 31.188 29.762 -0.088 0.000 1.750 39 H HN 0.554 nan 8.280 nan 0.000 0.553 40 W N 1.084 122.371 121.300 -0.022 0.000 2.739 40 W HA 0.467 5.129 4.660 0.003 0.000 0.331 40 W C -1.383 175.056 176.519 -0.134 0.000 1.049 40 W CA -0.558 56.834 57.345 0.078 0.000 1.234 40 W CB 1.143 30.667 29.460 0.107 0.000 1.404 40 W HN 0.441 nan 8.180 nan 0.000 0.477 41 Y N 2.745 123.317 120.300 0.454 0.000 2.536 41 Y HA 0.685 5.238 4.550 0.006 0.000 0.347 41 Y C -0.545 175.466 175.900 0.185 0.000 1.000 41 Y CA -1.536 56.725 58.100 0.269 0.000 1.051 41 Y CB 1.611 40.221 38.460 0.249 0.000 1.259 41 Y HN 0.209 nan 8.280 nan 0.000 0.468 42 L N 2.423 123.709 121.223 0.106 0.000 2.362 42 L HA 0.597 4.939 4.340 0.003 0.000 0.275 42 L C -1.137 175.702 176.870 -0.052 0.000 0.998 42 L CA -0.575 54.102 54.840 -0.270 0.000 0.820 42 L CB 2.020 43.734 42.059 -0.575 0.000 1.270 42 L HN 0.744 nan 8.230 nan 0.000 0.415 43 Q N 4.186 123.973 119.800 -0.021 0.000 2.325 43 Q HA 0.472 4.814 4.340 0.003 0.000 0.270 43 Q C -1.410 174.594 176.000 0.006 0.000 1.020 43 Q CA -0.728 55.111 55.803 0.060 0.000 0.785 43 Q CB 1.537 30.400 28.738 0.208 0.000 1.259 43 Q HN 0.705 nan 8.270 nan 0.000 0.452 44 K N 4.035 124.438 120.400 0.005 0.000 2.123 44 K HA 0.472 4.794 4.320 0.003 0.000 0.259 44 K C -2.435 174.180 176.600 0.025 0.000 0.960 44 K CA -2.041 54.252 56.287 0.011 0.000 0.872 44 K CB 1.192 33.700 32.500 0.013 0.000 1.079 44 K HN 0.488 nan 8.250 nan 0.000 0.440 45 P HA -0.164 nan 4.420 nan 0.000 0.259 45 P C 0.713 178.026 177.300 0.023 0.000 1.163 45 P CA 1.162 64.280 63.100 0.031 0.000 0.760 45 P CB 0.131 31.850 31.700 0.033 0.000 0.762 46 G N 2.013 110.825 108.800 0.019 0.000 2.212 46 G HA2 -0.280 3.681 3.960 0.003 0.000 0.266 46 G HA3 -0.280 3.681 3.960 0.003 0.000 0.266 46 G C 0.178 175.082 174.900 0.008 0.000 0.978 46 G CA 0.145 45.252 45.100 0.011 0.000 0.632 46 G HN 0.596 nan 8.290 nan 0.000 0.537 47 Q N 0.222 120.029 119.800 0.011 0.000 2.204 47 Q HA 0.641 4.982 4.340 0.003 0.000 0.254 47 Q C 0.634 176.635 176.000 0.001 0.000 0.981 47 Q CA -0.010 55.798 55.803 0.009 0.000 0.897 47 Q CB 1.491 30.238 28.738 0.015 0.000 1.273 47 Q HN 0.555 nan 8.270 nan 0.000 0.464 48 S N 0.654 116.353 115.700 -0.003 0.000 2.632 48 S HA 0.529 5.001 4.470 0.003 0.000 0.271 48 S C -2.450 172.149 174.600 -0.002 0.000 1.260 48 S CA -1.308 56.880 58.200 -0.020 0.000 1.010 48 S CB 0.804 63.992 63.200 -0.020 0.000 0.965 48 S HN 0.269 nan 8.310 nan 0.000 0.534 49 P HA 0.357 nan 4.420 nan 0.000 0.270 49 P C -1.042 176.317 177.300 0.099 0.000 1.227 49 P CA -0.296 62.826 63.100 0.036 0.000 0.788 49 P CB 0.255 31.916 31.700 -0.065 0.000 0.926 50 K N 0.732 121.232 120.400 0.167 0.000 2.507 50 K HA 0.396 4.717 4.320 0.003 0.000 0.251 50 K C -1.230 175.451 176.600 0.134 0.000 0.943 50 K CA -0.739 55.631 56.287 0.139 0.000 0.794 50 K CB 1.060 33.603 32.500 0.071 0.000 1.188 50 K HN 0.223 nan 8.250 nan 0.000 0.428 51 L N 5.014 126.247 121.223 0.017 0.000 2.477 51 L HA 0.136 4.478 4.340 0.003 0.000 0.272 51 L C -0.266 176.496 176.870 -0.180 0.000 1.157 51 L CA 0.755 55.377 54.840 -0.365 0.000 0.889 51 L CB -0.129 41.508 42.059 -0.704 0.000 1.158 51 L HN 0.835 nan 8.230 nan 0.000 0.473 52 L N 5.094 126.206 121.223 -0.184 0.000 2.453 52 L HA 0.304 4.646 4.340 0.003 0.000 0.190 52 L C 0.191 177.083 176.870 0.036 0.000 1.093 52 L CA 0.012 54.809 54.840 -0.070 0.000 0.834 52 L CB 0.113 42.069 42.059 -0.172 0.000 1.090 52 L HN 0.439 nan 8.230 nan 0.000 0.489 53 I N 0.013 120.617 120.570 0.056 0.000 2.509 53 I HA 0.279 4.451 4.170 0.003 0.000 0.293 53 I C -1.098 175.120 176.117 0.169 0.000 1.020 53 I CA -0.581 60.787 61.300 0.113 0.000 1.088 53 I CB 1.812 39.946 38.000 0.223 0.000 1.267 53 I HN 0.049 nan 8.210 nan 0.000 0.430 54 Y N 3.311 123.704 120.300 0.154 0.000 2.536 54 Y HA 0.521 5.072 4.550 0.002 0.000 0.347 54 Y C 0.188 176.200 175.900 0.187 0.000 1.000 54 Y CA -1.672 56.606 58.100 0.295 0.000 1.051 54 Y CB 1.097 39.684 38.460 0.211 0.000 1.259 54 Y HN 0.536 nan 8.280 nan 0.000 0.468 55 K N 2.500 123.085 120.400 0.308 0.000 3.278 55 K HA -0.233 4.089 4.320 0.003 0.000 0.270 55 K C 0.372 176.943 176.600 -0.049 0.000 0.955 55 K CA 0.874 57.169 56.287 0.013 0.000 0.723 55 K CB -1.977 30.595 32.500 0.120 0.000 1.382 55 K HN 1.022 nan 8.250 nan 0.000 0.461 56 V N -3.280 116.592 119.914 -0.070 0.000 0.473 56 V HA -0.443 3.678 4.120 0.003 0.000 0.092 56 V C 1.328 177.500 176.094 0.130 0.000 2.433 56 V CA 2.634 64.972 62.300 0.062 0.000 3.661 56 V CB -1.531 30.365 31.823 0.122 0.000 0.941 56 V HN 0.841 nan 8.190 nan 0.000 0.987 57 S N -1.565 114.151 115.700 0.027 0.000 2.817 57 S HA 0.262 4.734 4.470 0.003 0.000 0.262 57 S C 0.097 174.635 174.600 -0.104 0.000 1.051 57 S CA 0.014 58.215 58.200 0.002 0.000 1.185 57 S CB 0.125 63.335 63.200 0.017 0.000 1.152 57 S HN 0.676 nan 8.310 nan 0.000 0.653 58 N N 2.822 121.352 118.700 -0.285 0.000 2.430 58 N HA 0.226 4.968 4.740 0.003 0.000 0.265 58 N C -0.665 174.533 175.510 -0.521 0.000 1.100 58 N CA -0.085 52.633 53.050 -0.554 0.000 0.961 58 N CB 0.857 38.622 38.487 -1.204 0.000 1.075 58 N HN 0.299 nan 8.380 nan 0.000 0.478 59 R N 1.803 122.180 120.500 -0.203 0.000 2.298 59 R HA 0.165 4.506 4.340 0.003 0.000 0.310 59 R C 0.125 176.504 176.300 0.132 0.000 1.068 59 R CA -0.497 55.597 56.100 -0.010 0.000 0.957 59 R CB 0.501 30.831 30.300 0.049 0.000 1.003 59 R HN 0.394 nan 8.270 nan 0.000 0.454 60 F N 1.667 121.673 119.950 0.094 0.000 2.535 60 F HA -0.036 4.494 4.527 0.004 0.000 0.332 60 F C 0.479 176.353 175.800 0.124 0.000 1.208 60 F CA -0.293 57.839 58.000 0.221 0.000 1.330 60 F CB 0.684 39.780 39.000 0.161 0.000 1.167 60 F HN 0.472 nan 8.300 nan 0.000 0.597 61 S N 2.109 117.480 115.700 -0.548 0.000 2.544 61 S HA 0.399 4.870 4.470 0.003 0.000 0.290 61 S C 0.943 175.406 174.600 -0.228 0.000 1.276 61 S CA -0.030 57.938 58.200 -0.388 0.000 1.075 61 S CB 0.150 63.045 63.200 -0.509 0.000 0.849 61 S HN 1.608 nan 8.310 nan 0.000 0.494 62 G N 1.382 110.136 108.800 -0.077 0.000 2.195 62 G HA2 -0.250 3.712 3.960 0.003 0.000 0.246 62 G HA3 -0.250 3.712 3.960 0.003 0.000 0.246 62 G C 0.027 174.960 174.900 0.054 0.000 0.984 62 G CA -0.188 44.906 45.100 -0.011 0.000 0.633 62 G HN 0.984 nan 8.290 nan 0.000 0.525 63 V N 2.909 122.871 119.914 0.081 0.000 2.470 63 V HA 0.377 4.499 4.120 0.003 0.000 0.276 63 V C -1.315 174.891 176.094 0.187 0.000 1.040 63 V CA -1.188 61.193 62.300 0.135 0.000 1.008 63 V CB 0.973 32.871 31.823 0.125 0.000 0.990 63 V HN 0.164 nan 8.190 nan 0.000 0.477 64 P HA -0.013 nan 4.420 nan 0.000 0.261 64 P C 0.437 177.863 177.300 0.209 0.000 1.173 64 P CA 0.072 63.305 63.100 0.222 0.000 0.760 64 P CB 0.367 32.216 31.700 0.248 0.000 0.783 65 D N 3.870 124.327 120.400 0.095 0.000 2.392 65 D HA -0.164 4.477 4.640 0.003 0.000 0.228 65 D C 1.188 177.492 176.300 0.006 0.000 1.003 65 D CA 0.571 54.607 54.000 0.061 0.000 0.917 65 D CB -0.345 40.473 40.800 0.029 0.000 0.890 65 D HN 0.492 nan 8.370 nan 0.000 0.532 66 R N -0.574 119.884 120.500 -0.071 0.000 2.276 66 R HA 0.055 4.397 4.340 0.003 0.000 0.203 66 R C -0.209 175.918 176.300 -0.289 0.000 1.017 66 R CA -0.072 55.903 56.100 -0.208 0.000 1.010 66 R CB -0.427 29.687 30.300 -0.310 0.000 0.900 66 R HN -0.030 nan 8.270 nan 0.000 0.469 67 F N 2.263 122.200 119.950 -0.022 0.000 2.405 67 F HA 0.310 4.839 4.527 0.003 0.000 0.355 67 F C 0.202 175.970 175.800 -0.053 0.000 1.121 67 F CA -0.359 57.617 58.000 -0.041 0.000 1.112 67 F CB 1.684 40.689 39.000 0.007 0.000 1.126 67 F HN 0.073 nan 8.300 nan 0.000 0.481 68 S N 1.477 117.227 115.700 0.083 0.000 2.564 68 S HA 0.938 5.410 4.470 0.003 0.000 0.274 68 S C -0.621 173.965 174.600 -0.024 0.000 1.124 68 S CA -0.920 57.296 58.200 0.026 0.000 0.869 68 S CB 1.831 65.030 63.200 -0.002 0.000 1.105 68 S HN 0.860 nan 8.310 nan 0.000 0.472 69 G N 0.484 109.291 108.800 0.011 0.000 2.524 69 G HA2 0.730 4.692 3.960 0.003 0.000 0.310 69 G HA3 0.730 4.692 3.960 0.003 0.000 0.310 69 G C -0.737 174.231 174.900 0.113 0.000 1.279 69 G CA -0.647 44.483 45.100 0.050 0.000 0.974 69 G HN 1.334 nan 8.290 nan 0.000 0.484 70 S N -0.763 115.040 115.700 0.172 0.000 2.720 70 S HA 0.986 5.457 4.470 0.003 0.000 0.287 70 S C -0.011 174.749 174.600 0.268 0.000 1.168 70 S CA -0.328 57.972 58.200 0.167 0.000 0.832 70 S CB 1.777 65.025 63.200 0.080 0.000 1.166 70 S HN 2.523 nan 8.310 nan 0.000 0.493 71 G N -0.269 108.618 108.800 0.146 0.000 2.392 71 G HA2 0.368 4.330 3.960 0.003 0.000 0.677 71 G HA3 0.368 4.330 3.960 0.003 0.000 0.677 71 G C -0.057 174.810 174.900 -0.055 0.000 1.334 71 G CA 0.319 45.399 45.100 -0.034 0.000 0.961 71 G HN 1.780 nan 8.290 nan 0.000 0.616 72 S N -1.572 113.927 115.700 -0.335 0.000 3.448 72 S HA 0.524 4.995 4.470 0.003 0.000 0.254 72 S C 1.732 176.296 174.600 -0.061 0.000 1.102 72 S CA 1.141 59.286 58.200 -0.092 0.000 0.797 72 S CB 0.552 63.712 63.200 -0.066 0.000 0.891 72 S HN 2.009 nan 8.310 nan 0.000 0.474 73 G N 1.674 110.331 108.800 -0.239 0.000 2.732 73 G HA2 0.279 4.240 3.960 0.003 0.000 0.206 73 G HA3 0.279 4.240 3.960 0.003 0.000 0.206 73 G C 1.229 176.122 174.900 -0.012 0.000 1.253 73 G CA 0.967 46.043 45.100 -0.039 0.000 0.796 73 G HN 0.702 nan 8.290 nan 0.000 0.616 74 T N -2.548 111.904 114.554 -0.170 0.000 3.040 74 T HA 0.306 4.657 4.350 0.003 0.000 0.266 74 T C -0.323 174.273 174.700 -0.173 0.000 1.005 74 T CA -0.068 62.014 62.100 -0.031 0.000 0.906 74 T CB 0.722 69.597 68.868 0.012 0.000 1.082 74 T HN 0.053 nan 8.240 nan 0.000 0.531 75 D N 0.666 120.726 120.400 -0.566 0.000 2.629 75 D HA 0.525 5.167 4.640 0.003 0.000 0.250 75 D C -1.494 174.355 176.300 -0.752 0.000 1.126 75 D CA -0.277 53.476 54.000 -0.410 0.000 0.852 75 D CB 1.750 42.433 40.800 -0.194 0.000 1.335 75 D HN 0.219 nan 8.370 nan 0.000 0.518 76 F N 0.148 120.180 119.950 0.137 0.000 2.588 76 F HA 0.448 4.976 4.527 0.002 0.000 0.314 76 F C 0.446 176.453 175.800 0.345 0.000 1.069 76 F CA -0.608 57.528 58.000 0.226 0.000 0.931 76 F CB 2.447 41.588 39.000 0.235 0.000 1.260 76 F HN -0.084 nan 8.300 nan 0.000 0.465 77 T N 2.680 117.520 114.554 0.478 0.000 2.916 77 T HA 0.548 4.900 4.350 0.003 0.000 0.298 77 T C -1.705 172.988 174.700 -0.012 0.000 1.031 77 T CA -0.472 61.773 62.100 0.242 0.000 0.993 77 T CB 1.784 70.707 68.868 0.093 0.000 1.045 77 T HN 0.503 nan 8.240 nan 0.000 0.454 78 L N 3.783 124.727 121.223 -0.465 0.000 2.307 78 L HA 0.686 5.027 4.340 0.003 0.000 0.284 78 L C -0.834 175.791 176.870 -0.409 0.000 1.023 78 L CA -0.161 54.225 54.840 -0.756 0.000 0.810 78 L CB 0.717 41.790 42.059 -1.643 0.000 1.231 78 L HN 0.479 nan 8.230 nan 0.000 0.423 79 K N 6.476 126.723 120.400 -0.255 0.000 2.318 79 K HA 0.615 4.936 4.320 0.003 0.000 0.249 79 K C -1.383 175.113 176.600 -0.173 0.000 0.942 79 K CA -0.658 55.517 56.287 -0.186 0.000 0.808 79 K CB 2.515 34.941 32.500 -0.122 0.000 1.189 79 K HN 0.530 nan 8.250 nan 0.000 0.428 80 I N 1.224 121.666 120.570 -0.213 0.000 2.448 80 I HA 0.123 4.294 4.170 0.003 0.000 0.281 80 I C -0.214 175.753 176.117 -0.250 0.000 1.027 80 I CA -0.626 60.487 61.300 -0.313 0.000 1.111 80 I CB 1.882 39.664 38.000 -0.364 0.000 1.236 80 I HN 0.452 nan 8.210 nan 0.000 0.452 81 S N 5.200 120.762 115.700 -0.230 0.000 2.548 81 S HA 0.406 4.878 4.470 0.003 0.000 0.277 81 S C 0.084 174.578 174.600 -0.176 0.000 1.315 81 S CA -0.138 57.965 58.200 -0.163 0.000 1.050 81 S CB 0.215 63.340 63.200 -0.126 0.000 0.918 81 S HN 0.644 nan 8.310 nan 0.000 0.497 82 R N 1.189 121.612 120.500 -0.128 0.000 2.362 82 R HA -0.120 4.222 4.340 0.003 0.000 0.325 82 R C -0.792 175.426 176.300 -0.137 0.000 1.082 82 R CA -0.005 56.028 56.100 -0.111 0.000 0.940 82 R CB -1.765 28.478 30.300 -0.095 0.000 2.664 82 R HN 0.359 nan 8.270 nan 0.000 0.501 83 V N 3.693 123.542 119.914 -0.109 0.000 2.614 83 V HA 0.098 4.220 4.120 0.003 0.000 0.291 83 V C 0.993 177.055 176.094 -0.053 0.000 1.049 83 V CA 0.221 62.466 62.300 -0.093 0.000 1.038 83 V CB 1.200 32.990 31.823 -0.055 0.000 0.980 83 V HN 0.472 nan 8.190 nan 0.000 0.481 84 E N 3.065 123.247 120.200 -0.030 0.000 2.249 84 E HA 0.540 4.891 4.350 0.003 0.000 0.263 84 E C 0.871 177.493 176.600 0.037 0.000 0.950 84 E CA -0.437 55.964 56.400 0.001 0.000 0.827 84 E CB 1.910 31.614 29.700 0.006 0.000 1.220 84 E HN 0.550 nan 8.360 nan 0.000 0.411 85 A N 1.362 124.201 122.820 0.032 0.000 1.940 85 A HA -0.247 4.074 4.320 0.003 0.000 0.219 85 A C 1.828 179.451 177.584 0.065 0.000 1.176 85 A CA 2.042 54.103 52.037 0.040 0.000 0.631 85 A CB -0.722 18.293 19.000 0.024 0.000 0.814 85 A HN 0.741 nan 8.150 nan 0.000 0.446 86 E N -0.675 119.569 120.200 0.075 0.000 2.478 86 E HA -0.143 4.208 4.350 0.003 0.000 0.198 86 E C 0.129 176.818 176.600 0.149 0.000 1.046 86 E CA 0.991 57.448 56.400 0.095 0.000 0.870 86 E CB -0.239 29.515 29.700 0.091 0.000 0.818 86 E HN 0.469 nan 8.360 nan 0.000 0.527 87 D N 0.901 121.413 120.400 0.187 0.000 2.349 87 D HA 0.109 4.750 4.640 0.003 0.000 0.215 87 D C 0.434 176.923 176.300 0.314 0.000 1.016 87 D CA 0.184 54.378 54.000 0.322 0.000 0.870 87 D CB 0.217 41.198 40.800 0.301 0.000 0.917 87 D HN 0.221 nan 8.370 nan 0.000 0.524 88 L N 0.799 122.137 121.223 0.192 0.000 2.410 88 L HA 0.425 4.767 4.340 0.003 0.000 0.273 88 L C 1.119 178.065 176.870 0.126 0.000 1.144 88 L CA 0.099 55.042 54.840 0.171 0.000 0.863 88 L CB 0.785 42.908 42.059 0.108 0.000 1.140 88 L HN 0.059 nan 8.230 nan 0.000 0.463 89 G N 2.638 111.520 108.800 0.137 0.000 2.360 89 G HA2 0.268 4.229 3.960 0.003 0.000 0.276 89 G HA3 0.268 4.229 3.960 0.003 0.000 0.276 89 G C -1.748 173.164 174.900 0.020 0.000 1.256 89 G CA -0.635 44.484 45.100 0.033 0.000 0.890 89 G HN 0.203 nan 8.290 nan 0.000 0.486 90 V N 0.902 120.759 119.914 -0.094 0.000 2.370 90 V HA 0.535 4.656 4.120 0.003 0.000 0.283 90 V C -1.072 174.837 176.094 -0.308 0.000 1.023 90 V CA -0.537 61.665 62.300 -0.162 0.000 0.857 90 V CB 0.850 32.532 31.823 -0.236 0.000 0.985 90 V HN 0.515 nan 8.190 nan 0.000 0.443 91 Y N 4.594 124.807 120.300 -0.145 0.000 2.326 91 Y HA 0.617 5.169 4.550 0.002 0.000 0.337 91 Y C -0.229 175.670 175.900 -0.002 0.000 1.023 91 Y CA -0.521 57.607 58.100 0.046 0.000 1.143 91 Y CB 1.185 39.730 38.460 0.143 0.000 1.183 91 Y HN 0.499 nan 8.280 nan 0.000 0.485 92 F N 2.456 122.683 119.950 0.462 0.000 2.495 92 F HA 0.539 5.067 4.527 0.001 0.000 0.327 92 F C 0.118 176.181 175.800 0.438 0.000 1.103 92 F CA -1.191 57.046 58.000 0.395 0.000 0.949 92 F CB 1.052 40.209 39.000 0.261 0.000 1.142 92 F HN 0.531 nan 8.300 nan 0.000 0.457 93 c N 0.743 119.522 118.600 0.298 0.000 2.335 93 c HA 0.922 5.493 4.570 0.003 0.000 0.363 93 c C 0.047 174.125 174.090 -0.019 0.000 1.198 93 c CA -0.830 55.303 56.329 -0.327 0.000 2.279 93 c CB 1.027 42.907 42.510 -1.051 0.000 2.334 93 c HN 0.901 nan 8.230 nan 0.000 0.559 94 S N 1.070 116.681 115.700 -0.148 0.000 2.535 94 S HA 0.522 4.994 4.470 0.003 0.000 0.272 94 S C -1.549 172.922 174.600 -0.216 0.000 1.149 94 S CA -0.279 57.813 58.200 -0.181 0.000 0.888 94 S CB 1.639 64.713 63.200 -0.210 0.000 1.110 94 S HN 1.209 nan 8.310 nan 0.000 0.463 95 Q N 2.193 121.850 119.800 -0.238 0.000 2.342 95 Q HA 0.610 4.951 4.340 0.003 0.000 0.267 95 Q C -0.744 175.198 176.000 -0.097 0.000 1.038 95 Q CA -0.504 55.199 55.803 -0.167 0.000 0.832 95 Q CB 1.882 30.552 28.738 -0.113 0.000 1.323 95 Q HN 0.692 nan 8.270 nan 0.000 0.448 96 S N 2.182 117.880 115.700 -0.004 0.000 2.847 96 S HA 0.150 4.622 4.470 0.003 0.000 0.254 96 S C 0.523 175.075 174.600 -0.080 0.000 1.039 96 S CA 0.311 58.496 58.200 -0.026 0.000 1.113 96 S CB 0.453 63.693 63.200 0.068 0.000 1.092 96 S HN 0.715 nan 8.310 nan 0.000 0.620 97 T N 1.382 115.954 114.554 0.029 0.000 2.809 97 T HA 0.107 4.458 4.350 0.003 0.000 0.260 97 T C 0.468 175.079 174.700 -0.149 0.000 1.039 97 T CA 0.933 63.062 62.100 0.047 0.000 1.141 97 T CB -0.185 68.745 68.868 0.103 0.000 0.869 97 T HN 0.459 nan 8.240 nan 0.000 0.437 98 H N 0.611 119.669 119.070 -0.019 0.000 2.481 98 H HA 0.293 4.851 4.556 0.003 0.000 0.339 98 H C 1.567 176.864 175.328 -0.051 0.000 1.131 98 H CA -0.668 55.353 56.048 -0.045 0.000 1.301 98 H CB 1.260 30.999 29.762 -0.039 0.000 1.476 98 H HN -0.138 nan 8.280 nan 0.000 0.529 99 V N 2.288 122.256 119.914 0.089 0.000 2.408 99 V HA -0.301 3.820 4.120 0.003 0.000 0.229 99 V C -1.448 174.649 176.094 0.005 0.000 1.002 99 V CA 2.080 64.399 62.300 0.032 0.000 1.104 99 V CB -2.058 29.787 31.823 0.036 0.000 0.895 99 V HN 0.764 nan 8.190 nan 0.000 0.495 100 P HA 0.375 nan 4.420 nan 0.000 0.301 100 P C -2.831 174.446 177.300 -0.040 0.000 1.338 100 P CA -2.272 60.817 63.100 -0.018 0.000 0.834 100 P CB 1.073 32.766 31.700 -0.011 0.000 0.967 101 P HA 0.049 nan 4.420 nan 0.000 0.266 101 P C -0.217 176.956 177.300 -0.212 0.000 1.215 101 P CA 0.506 63.512 63.100 -0.156 0.000 0.763 101 P CB 0.234 31.820 31.700 -0.189 0.000 0.806 102 T N 0.669 115.077 114.554 -0.243 0.000 2.924 102 T HA 0.702 5.054 4.350 0.003 0.000 0.291 102 T C -0.492 173.998 174.700 -0.350 0.000 1.045 102 T CA -0.652 61.331 62.100 -0.195 0.000 1.015 102 T CB 0.935 69.772 68.868 -0.053 0.000 1.103 102 T HN 0.056 nan 8.240 nan 0.000 0.496 103 F N 0.121 120.035 119.950 -0.060 0.000 2.507 103 F HA 0.690 5.218 4.527 0.001 0.000 0.327 103 F C 1.272 177.093 175.800 0.035 0.000 1.068 103 F CA -0.588 57.383 58.000 -0.048 0.000 0.965 103 F CB 1.525 40.434 39.000 -0.152 0.000 1.192 103 F HN 1.001 nan 8.300 nan 0.000 0.476 104 G N -0.001 108.980 108.800 0.302 0.000 2.621 104 G HA2 0.382 4.344 3.960 0.003 0.000 0.271 104 G HA3 0.382 4.344 3.960 0.003 0.000 0.271 104 G C 0.924 176.041 174.900 0.362 0.000 1.236 104 G CA -0.266 44.984 45.100 0.250 0.000 0.958 104 G HN 0.915 nan 8.290 nan 0.000 0.512 105 G N -1.666 107.294 108.800 0.266 0.000 2.813 105 G HA2 0.486 4.448 3.960 0.003 0.000 0.209 105 G HA3 0.486 4.448 3.960 0.003 0.000 0.209 105 G C 0.909 175.947 174.900 0.230 0.000 1.150 105 G CA 0.911 46.168 45.100 0.262 0.000 0.785 105 G HN 1.948 nan 8.290 nan 0.000 0.535 106 G N -1.563 107.284 108.800 0.078 0.000 2.788 106 G HA2 0.161 4.123 3.960 0.003 0.000 0.686 106 G HA3 0.161 4.123 3.960 0.003 0.000 0.686 106 G C -0.622 174.186 174.900 -0.152 0.000 1.147 106 G CA -0.381 44.453 45.100 -0.445 0.000 0.755 106 G HN 0.570 nan 8.290 nan 0.000 0.634 107 T N 3.117 117.601 114.554 -0.115 0.000 2.840 107 T HA 0.480 4.832 4.350 0.003 0.000 0.287 107 T C 0.031 174.769 174.700 0.064 0.000 0.991 107 T CA -0.691 61.429 62.100 0.034 0.000 0.964 107 T CB 1.632 70.572 68.868 0.120 0.000 0.954 107 T HN 0.575 nan 8.240 nan 0.000 0.438 108 K N 3.585 124.018 120.400 0.055 0.000 2.284 108 K HA 0.305 4.627 4.320 0.003 0.000 0.287 108 K C -0.677 176.002 176.600 0.130 0.000 1.081 108 K CA -0.730 55.610 56.287 0.089 0.000 0.910 108 K CB 0.646 33.187 32.500 0.069 0.000 1.088 108 K HN 0.386 nan 8.250 nan 0.000 0.478 109 L N 5.045 126.382 121.223 0.190 0.000 2.319 109 L HA 0.152 4.493 4.340 0.003 0.000 0.280 109 L C -0.141 176.818 176.870 0.149 0.000 1.099 109 L CA 0.447 55.386 54.840 0.165 0.000 0.828 109 L CB 0.568 42.764 42.059 0.227 0.000 1.150 109 L HN 0.651 nan 8.230 nan 0.000 0.442 110 E N 4.387 124.667 120.200 0.134 0.000 2.410 110 E HA 0.503 4.854 4.350 0.003 0.000 0.269 110 E C -1.129 175.542 176.600 0.119 0.000 0.937 110 E CA -0.996 55.492 56.400 0.146 0.000 0.793 110 E CB 1.337 31.168 29.700 0.218 0.000 1.314 110 E HN 0.271 nan 8.360 nan 0.000 0.447 111 I N 2.028 122.652 120.570 0.090 0.000 2.396 111 I HA 0.101 4.273 4.170 0.003 0.000 0.289 111 I C 0.251 176.388 176.117 0.034 0.000 1.056 111 I CA -0.203 61.116 61.300 0.032 0.000 1.365 111 I CB 0.610 38.591 38.000 -0.032 0.000 1.407 111 I HN 0.597 nan 8.210 nan 0.000 0.509 112 K N 8.677 129.088 120.400 0.019 0.000 2.227 112 K HA 0.455 4.777 4.320 0.003 0.000 0.280 112 K C -0.374 176.116 176.600 -0.184 0.000 1.041 112 K CA -0.310 55.982 56.287 0.009 0.000 0.905 112 K CB 1.162 33.709 32.500 0.079 0.000 1.068 112 K HN 0.751 nan 8.250 nan 0.000 0.470 113 R N 0.521 120.731 120.500 -0.482 0.000 3.080 113 R HA 0.409 4.751 4.340 0.003 0.000 0.248 113 R C -0.640 175.467 176.300 -0.322 0.000 1.324 113 R CA -0.879 54.966 56.100 -0.425 0.000 1.036 113 R CB -0.420 29.574 30.300 -0.511 0.000 1.360 113 R HN 0.477 nan 8.270 nan 0.000 0.479 114 T N -0.623 113.821 114.554 -0.183 0.000 2.868 114 T HA 0.363 4.715 4.350 0.003 0.000 0.292 114 T C 0.418 175.184 174.700 0.110 0.000 1.028 114 T CA -0.910 61.181 62.100 -0.014 0.000 1.059 114 T CB 1.006 69.876 68.868 0.002 0.000 0.991 114 T HN 0.286 nan 8.240 nan 0.000 0.531 115 V N 1.604 121.646 119.914 0.212 0.000 2.585 115 V HA 0.438 4.560 4.120 0.003 0.000 0.296 115 V C 0.594 176.851 176.094 0.272 0.000 1.035 115 V CA -0.156 62.335 62.300 0.317 0.000 1.084 115 V CB -0.055 31.894 31.823 0.210 0.000 0.953 115 V HN 1.174 nan 8.190 nan 0.000 0.483 116 A N 4.998 128.042 122.820 0.373 0.000 2.357 116 A HA 0.828 5.149 4.320 0.003 0.000 0.295 116 A C 0.054 177.828 177.584 0.316 0.000 1.121 116 A CA -0.247 51.956 52.037 0.277 0.000 0.742 116 A CB 1.156 20.287 19.000 0.218 0.000 1.181 116 A HN 1.227 nan 8.150 nan 0.000 0.454 117 A N 4.344 127.313 122.820 0.248 0.000 2.407 117 A HA 0.710 5.032 4.320 0.003 0.000 0.248 117 A C -2.204 175.439 177.584 0.099 0.000 1.082 117 A CA -1.206 50.966 52.037 0.224 0.000 0.785 117 A CB -0.278 18.822 19.000 0.168 0.000 1.020 117 A HN 0.603 nan 8.150 nan 0.000 0.489 118 P HA 0.240 nan 4.420 nan 0.000 0.276 118 P C -0.693 176.627 177.300 0.033 0.000 1.244 118 P CA -0.276 62.860 63.100 0.061 0.000 0.801 118 P CB 0.879 32.513 31.700 -0.109 0.000 1.006 119 S N 0.273 116.027 115.700 0.090 0.000 2.429 119 S HA 0.363 4.834 4.470 0.003 0.000 0.302 119 S C 0.043 174.583 174.600 -0.100 0.000 1.115 119 S CA -0.692 57.497 58.200 -0.019 0.000 1.095 119 S CB 0.561 63.858 63.200 0.160 0.000 0.987 119 S HN 0.194 nan 8.310 nan 0.000 0.474 120 V N 4.384 124.094 119.914 -0.339 0.000 2.370 120 V HA 0.524 4.645 4.120 0.003 0.000 0.279 120 V C -0.791 174.967 176.094 -0.560 0.000 1.029 120 V CA -0.478 61.647 62.300 -0.292 0.000 0.870 120 V CB -0.015 31.678 31.823 -0.217 0.000 0.984 120 V HN 0.755 nan 8.190 nan 0.000 0.451 121 F N 4.561 124.478 119.950 -0.056 0.000 2.551 121 F HA 0.697 5.225 4.527 0.002 0.000 0.316 121 F C -0.185 175.469 175.800 -0.243 0.000 1.089 121 F CA -0.722 57.166 58.000 -0.187 0.000 0.915 121 F CB 2.055 40.939 39.000 -0.194 0.000 1.186 121 F HN 0.349 nan 8.300 nan 0.000 0.456 122 I N 2.814 123.257 120.570 -0.211 0.000 2.498 122 I HA 0.586 4.758 4.170 0.003 0.000 0.290 122 I C -1.777 174.162 176.117 -0.297 0.000 1.032 122 I CA -0.543 60.719 61.300 -0.064 0.000 1.073 122 I CB 1.104 39.196 38.000 0.153 0.000 1.251 122 I HN 0.411 nan 8.210 nan 0.000 0.426 123 F N 7.593 127.667 119.950 0.207 0.000 2.507 123 F HA 0.640 5.168 4.527 0.002 0.000 0.325 123 F C -2.338 173.421 175.800 -0.069 0.000 1.116 123 F CA -2.297 55.729 58.000 0.044 0.000 0.930 123 F CB 1.226 40.246 39.000 0.034 0.000 1.146 123 F HN 0.259 nan 8.300 nan 0.000 0.447 124 P HA 0.315 nan 4.420 nan 0.000 0.278 124 P C -2.629 174.522 177.300 -0.247 0.000 1.266 124 P CA -1.692 61.059 63.100 -0.581 0.000 0.807 124 P CB 0.141 31.117 31.700 -1.207 0.000 1.094 125 P HA 0.060 nan 4.420 nan 0.000 0.272 125 P C -0.281 176.913 177.300 -0.176 0.000 1.223 125 P CA 0.005 62.945 63.100 -0.267 0.000 0.784 125 P CB 0.291 31.712 31.700 -0.466 0.000 0.923 126 S N 0.335 115.959 115.700 -0.125 0.000 2.617 126 S HA 0.152 4.624 4.470 0.003 0.000 0.269 126 S C 0.819 175.381 174.600 -0.064 0.000 1.292 126 S CA -0.421 57.731 58.200 -0.079 0.000 1.010 126 S CB 0.453 63.614 63.200 -0.065 0.000 0.944 126 S HN 0.309 nan 8.310 nan 0.000 0.536 127 D N 1.287 121.667 120.400 -0.034 0.000 2.149 127 D HA -0.138 4.504 4.640 0.003 0.000 0.198 127 D C 2.136 178.423 176.300 -0.021 0.000 0.990 127 D CA 1.636 55.627 54.000 -0.014 0.000 0.839 127 D CB -0.228 40.572 40.800 -0.001 0.000 0.948 127 D HN 0.868 nan 8.370 nan 0.000 0.460 128 E N 0.843 121.027 120.200 -0.028 0.000 2.118 128 E HA -0.253 4.099 4.350 0.003 0.000 0.195 128 E C 2.012 178.590 176.600 -0.036 0.000 0.992 128 E CA 0.896 57.280 56.400 -0.028 0.000 0.804 128 E CB -0.485 29.198 29.700 -0.030 0.000 0.741 128 E HN 0.396 nan 8.360 nan 0.000 0.458 129 Q N 0.901 120.669 119.800 -0.054 0.000 2.020 129 Q HA -0.084 4.258 4.340 0.003 0.000 0.198 129 Q C 2.598 178.560 176.000 -0.063 0.000 0.974 129 Q CA 0.836 56.599 55.803 -0.067 0.000 0.829 129 Q CB -0.054 28.626 28.738 -0.097 0.000 0.894 129 Q HN 0.286 nan 8.270 nan 0.000 0.433 130 L N 0.962 122.143 121.223 -0.070 0.000 2.051 130 L HA -0.260 4.081 4.340 0.003 0.000 0.214 130 L C 2.551 179.415 176.870 -0.010 0.000 1.076 130 L CA 1.716 56.531 54.840 -0.042 0.000 0.758 130 L CB -0.379 41.677 42.059 -0.006 0.000 0.890 130 L HN 0.204 nan 8.230 nan 0.000 0.433 131 K N -0.127 120.267 120.400 -0.009 0.000 2.442 131 K HA -0.162 4.160 4.320 0.003 0.000 0.200 131 K C 1.552 178.148 176.600 -0.006 0.000 1.045 131 K CA 1.327 57.613 56.287 -0.002 0.000 0.937 131 K CB -0.008 32.490 32.500 -0.004 0.000 0.757 131 K HN 0.412 nan 8.250 nan 0.000 0.474 132 S N -2.105 113.586 115.700 -0.015 0.000 2.602 132 S HA 0.272 4.743 4.470 0.003 0.000 0.240 132 S C 1.059 175.651 174.600 -0.013 0.000 0.992 132 S CA -0.031 58.160 58.200 -0.015 0.000 0.971 132 S CB 0.743 63.929 63.200 -0.023 0.000 0.855 132 S HN 0.419 nan 8.310 nan 0.000 0.481 133 G N 0.967 109.763 108.800 -0.007 0.000 2.199 133 G HA2 -0.249 3.713 3.960 0.003 0.000 0.254 133 G HA3 -0.249 3.713 3.960 0.003 0.000 0.254 133 G C 0.182 175.076 174.900 -0.010 0.000 0.982 133 G CA 0.268 45.368 45.100 0.000 0.000 0.632 133 G HN 0.985 nan 8.290 nan 0.000 0.529 134 T N -1.272 113.261 114.554 -0.036 0.000 2.940 134 T HA 0.872 5.224 4.350 0.003 0.000 0.288 134 T C -0.244 174.382 174.700 -0.124 0.000 1.045 134 T CA 0.022 62.084 62.100 -0.063 0.000 1.018 134 T CB 2.474 71.303 68.868 -0.066 0.000 1.151 134 T HN 1.748 nan 8.240 nan 0.000 0.529 135 A N 1.170 123.881 122.820 -0.182 0.000 2.530 135 A HA 0.657 4.978 4.320 0.003 0.000 0.279 135 A C -0.423 176.968 177.584 -0.322 0.000 1.109 135 A CA -0.754 51.064 52.037 -0.365 0.000 0.763 135 A CB 1.034 19.650 19.000 -0.640 0.000 1.257 135 A HN 0.638 nan 8.150 nan 0.000 0.424 136 S N 0.940 116.479 115.700 -0.270 0.000 2.451 136 S HA 0.622 5.094 4.470 0.003 0.000 0.301 136 S C -0.188 174.301 174.600 -0.186 0.000 1.116 136 S CA -0.497 57.583 58.200 -0.201 0.000 1.093 136 S CB 1.470 64.595 63.200 -0.126 0.000 1.017 136 S HN 0.670 nan 8.310 nan 0.000 0.482 137 V N 3.827 123.639 119.914 -0.170 0.000 2.417 137 V HA 0.492 4.614 4.120 0.003 0.000 0.291 137 V C -0.341 175.846 176.094 0.155 0.000 1.024 137 V CA -0.693 61.602 62.300 -0.010 0.000 0.861 137 V CB 1.540 33.320 31.823 -0.072 0.000 0.985 137 V HN 0.656 nan 8.190 nan 0.000 0.436 138 V N 3.785 123.931 119.914 0.385 0.000 2.459 138 V HA 0.416 4.538 4.120 0.003 0.000 0.295 138 V C -0.177 176.323 176.094 0.677 0.000 1.029 138 V CA -0.478 62.117 62.300 0.490 0.000 0.874 138 V CB 1.769 33.772 31.823 0.301 0.000 0.985 138 V HN 1.016 nan 8.190 nan 0.000 0.438 139 c N 7.157 126.114 118.600 0.594 0.000 2.319 139 c HA 0.782 5.353 4.570 0.003 0.000 0.323 139 c C -0.504 173.756 174.090 0.283 0.000 1.277 139 c CA -0.634 55.876 56.329 0.301 0.000 1.517 139 c CB 0.256 42.676 42.510 -0.151 0.000 2.206 139 c HN 0.855 nan 8.230 nan 0.000 0.486 140 L N 6.892 128.314 121.223 0.330 0.000 2.296 140 L HA 0.762 5.104 4.340 0.003 0.000 0.286 140 L C -1.234 175.805 176.870 0.281 0.000 1.023 140 L CA -0.088 54.959 54.840 0.345 0.000 0.812 140 L CB 1.281 43.633 42.059 0.489 0.000 1.223 140 L HN 0.590 nan 8.230 nan 0.000 0.421 141 L N 5.236 126.605 121.223 0.243 0.000 2.295 141 L HA 0.488 4.830 4.340 0.003 0.000 0.281 141 L C -0.355 176.755 176.870 0.401 0.000 1.018 141 L CA -0.034 54.935 54.840 0.215 0.000 0.841 141 L CB 0.841 42.916 42.059 0.025 0.000 1.218 141 L HN 0.627 nan 8.230 nan 0.000 0.424 142 N N 2.471 121.390 118.700 0.365 0.000 2.455 142 N HA 0.268 5.010 4.740 0.003 0.000 0.280 142 N C -0.393 175.274 175.510 0.263 0.000 1.055 142 N CA -0.193 53.046 53.050 0.315 0.000 0.961 142 N CB 0.423 39.109 38.487 0.332 0.000 1.121 142 N HN 0.498 nan 8.380 nan 0.000 0.476 143 N N 1.531 120.305 118.700 0.123 0.000 2.652 143 N HA -0.250 4.492 4.740 0.003 0.000 0.281 143 N C -1.245 174.307 175.510 0.069 0.000 1.084 143 N CA 0.413 53.473 53.050 0.017 0.000 0.775 143 N CB -1.272 37.241 38.487 0.043 0.000 0.923 143 N HN 0.388 nan 8.380 nan 0.000 0.558 144 F N -0.782 119.204 119.950 0.060 0.000 2.618 144 F HA 0.861 5.389 4.527 0.001 0.000 0.332 144 F C -0.446 175.471 175.800 0.195 0.000 1.061 144 F CA -1.472 56.521 58.000 -0.012 0.000 0.974 144 F CB 1.197 39.981 39.000 -0.360 0.000 1.310 144 F HN 0.070 nan 8.300 nan 0.000 0.491 145 Y N 1.476 121.985 120.300 0.348 0.000 2.474 145 Y HA 0.472 5.024 4.550 0.003 0.000 0.326 145 Y C -2.976 173.245 175.900 0.537 0.000 1.160 145 Y CA -2.232 56.112 58.100 0.406 0.000 1.056 145 Y CB 2.170 40.758 38.460 0.213 0.000 1.330 145 Y HN 0.513 nan 8.280 nan 0.000 0.447 146 P HA 0.145 nan 4.420 nan 0.000 0.282 146 P C 0.130 177.426 177.300 -0.007 0.000 1.286 146 P CA 0.066 62.755 63.100 -0.686 0.000 0.777 146 P CB 0.907 32.325 31.700 -0.471 0.000 1.184 147 R N -0.193 120.162 120.500 -0.242 0.000 2.152 147 R HA -0.115 4.227 4.340 0.003 0.000 0.232 147 R C 0.230 176.607 176.300 0.128 0.000 1.117 147 R CA 1.092 57.047 56.100 -0.242 0.000 0.981 147 R CB -0.587 29.230 30.300 -0.805 0.000 0.870 147 R HN 0.449 nan 8.270 nan 0.000 0.451 148 E N 0.414 120.640 120.200 0.043 0.000 2.417 148 E HA 0.244 4.596 4.350 0.003 0.000 0.261 148 E C -0.813 175.844 176.600 0.095 0.000 1.000 148 E CA 0.644 57.062 56.400 0.031 0.000 0.919 148 E CB 1.277 30.958 29.700 -0.031 0.000 0.955 148 E HN 0.434 nan 8.360 nan 0.000 0.455 149 A N 3.249 126.059 122.820 -0.016 0.000 2.609 149 A HA 0.714 5.035 4.320 0.003 0.000 0.291 149 A C -1.183 176.342 177.584 -0.100 0.000 1.096 149 A CA -0.847 51.122 52.037 -0.113 0.000 0.684 149 A CB 1.855 20.575 19.000 -0.467 0.000 1.282 149 A HN 0.307 nan 8.150 nan 0.000 0.412 150 K N 1.191 121.523 120.400 -0.113 0.000 2.578 150 K HA 0.546 4.868 4.320 0.003 0.000 0.250 150 K C -1.931 174.598 176.600 -0.117 0.000 0.955 150 K CA -0.246 55.989 56.287 -0.087 0.000 0.825 150 K CB 1.802 34.262 32.500 -0.066 0.000 1.151 150 K HN 0.532 nan 8.250 nan 0.000 0.432 151 V N 4.910 124.757 119.914 -0.112 0.000 2.326 151 V HA 0.332 4.454 4.120 0.003 0.000 0.281 151 V C -0.224 175.775 176.094 -0.157 0.000 1.015 151 V CA -0.846 61.345 62.300 -0.181 0.000 0.823 151 V CB 1.433 33.134 31.823 -0.203 0.000 1.009 151 V HN 0.560 nan 8.190 nan 0.000 0.436 152 Q N 3.373 123.072 119.800 -0.169 0.000 2.307 152 Q HA 0.379 4.721 4.340 0.003 0.000 0.262 152 Q C -1.144 174.797 176.000 -0.099 0.000 0.961 152 Q CA -0.328 55.433 55.803 -0.071 0.000 0.882 152 Q CB 2.491 31.206 28.738 -0.039 0.000 1.264 152 Q HN 0.715 nan 8.270 nan 0.000 0.446 153 W N 2.048 123.351 121.300 0.005 0.000 2.375 153 W HA 0.361 5.022 4.660 0.002 0.000 0.336 153 W C 0.344 176.853 176.519 -0.018 0.000 1.160 153 W CA -0.319 57.033 57.345 0.012 0.000 1.266 153 W CB 1.104 30.587 29.460 0.037 0.000 1.195 153 W HN 0.192 nan 8.180 nan 0.000 0.599 154 K N 1.807 122.368 120.400 0.267 0.000 2.553 154 K HA 0.438 4.760 4.320 0.003 0.000 0.250 154 K C -1.706 174.891 176.600 -0.005 0.000 0.953 154 K CA -0.864 55.471 56.287 0.081 0.000 0.800 154 K CB 2.355 34.862 32.500 0.013 0.000 1.243 154 K HN 0.140 nan 8.250 nan 0.000 0.435 155 V N 3.441 123.274 119.914 -0.135 0.000 2.313 155 V HA 0.128 4.249 4.120 0.003 0.000 0.278 155 V C -0.315 175.586 176.094 -0.322 0.000 1.017 155 V CA -0.556 61.507 62.300 -0.395 0.000 0.823 155 V CB 1.061 32.568 31.823 -0.527 0.000 1.010 155 V HN 0.863 nan 8.190 nan 0.000 0.443 156 D N 4.530 124.753 120.400 -0.296 0.000 2.699 156 D HA -0.210 4.432 4.640 0.003 0.000 0.239 156 D C 1.141 177.386 176.300 -0.091 0.000 1.136 156 D CA 1.155 55.067 54.000 -0.148 0.000 0.668 156 D CB -0.865 39.915 40.800 -0.033 0.000 1.060 156 D HN 0.870 nan 8.370 nan 0.000 0.429 157 N N -2.465 116.179 118.700 -0.093 0.000 2.929 157 N HA -0.267 4.474 4.740 0.003 0.000 0.234 157 N C 0.086 175.570 175.510 -0.044 0.000 0.908 157 N CA 1.454 54.469 53.050 -0.058 0.000 0.993 157 N CB -0.844 37.617 38.487 -0.043 0.000 1.075 157 N HN 0.551 nan 8.380 nan 0.000 0.603 158 A N 1.149 123.936 122.820 -0.056 0.000 2.309 158 A HA 0.465 4.787 4.320 0.003 0.000 0.290 158 A C 0.402 177.969 177.584 -0.029 0.000 1.206 158 A CA -0.353 51.660 52.037 -0.040 0.000 0.850 158 A CB 0.554 19.526 19.000 -0.046 0.000 1.118 158 A HN 0.304 nan 8.150 nan 0.000 0.523 159 L N 2.868 124.088 121.223 -0.005 0.000 2.513 159 L HA 0.146 4.488 4.340 0.003 0.000 0.272 159 L C 0.209 177.097 176.870 0.030 0.000 1.187 159 L CA 0.724 55.577 54.840 0.022 0.000 0.895 159 L CB 0.208 42.278 42.059 0.019 0.000 1.147 159 L HN 0.690 nan 8.230 nan 0.000 0.483 160 Q N 3.289 123.131 119.800 0.070 0.000 2.221 160 Q HA 0.605 4.947 4.340 0.003 0.000 0.242 160 Q C -0.439 175.605 176.000 0.073 0.000 0.940 160 Q CA -0.208 55.633 55.803 0.063 0.000 0.896 160 Q CB 1.645 30.434 28.738 0.085 0.000 1.226 160 Q HN 0.790 nan 8.270 nan 0.000 0.463 161 S N -1.840 113.887 115.700 0.046 0.000 2.542 161 S HA 0.539 5.011 4.470 0.003 0.000 0.276 161 S C 0.369 174.986 174.600 0.029 0.000 1.148 161 S CA 0.311 58.539 58.200 0.046 0.000 0.886 161 S CB 1.310 64.531 63.200 0.036 0.000 1.109 161 S HN 0.968 nan 8.310 nan 0.000 0.458 162 G N 3.218 112.038 108.800 0.033 0.000 2.220 162 G HA2 -0.323 3.638 3.960 0.003 0.000 0.269 162 G HA3 -0.323 3.638 3.960 0.003 0.000 0.269 162 G C 0.328 175.232 174.900 0.006 0.000 0.977 162 G CA 0.752 45.864 45.100 0.020 0.000 0.634 162 G HN 1.622 nan 8.290 nan 0.000 0.539 163 N N 0.149 118.844 118.700 -0.008 0.000 2.321 163 N HA 0.358 5.099 4.740 0.003 0.000 0.242 163 N C 0.205 175.668 175.510 -0.079 0.000 1.141 163 N CA 0.659 53.684 53.050 -0.041 0.000 0.864 163 N CB 0.281 38.734 38.487 -0.056 0.000 1.100 163 N HN 0.984 nan 8.380 nan 0.000 0.510 164 S N -1.188 114.494 115.700 -0.031 0.000 2.549 164 S HA 0.543 5.014 4.470 0.003 0.000 0.280 164 S C -0.998 173.633 174.600 0.052 0.000 1.109 164 S CA -0.764 57.424 58.200 -0.020 0.000 0.905 164 S CB 2.516 65.723 63.200 0.013 0.000 1.081 164 S HN 0.135 nan 8.310 nan 0.000 0.477 165 Q N 0.799 120.638 119.800 0.065 0.000 2.356 165 Q HA 0.474 4.816 4.340 0.003 0.000 0.270 165 Q C -1.248 174.820 176.000 0.114 0.000 1.058 165 Q CA -0.569 55.279 55.803 0.074 0.000 0.802 165 Q CB 2.371 31.135 28.738 0.043 0.000 1.303 165 Q HN 0.869 nan 8.270 nan 0.000 0.444 166 E N 0.721 120.986 120.200 0.110 0.000 2.266 166 E HA 0.649 5.001 4.350 0.003 0.000 0.268 166 E C -1.363 175.295 176.600 0.097 0.000 0.879 166 E CA -0.679 55.795 56.400 0.123 0.000 0.762 166 E CB 2.277 32.056 29.700 0.133 0.000 1.199 166 E HN 0.293 nan 8.360 nan 0.000 0.422 167 S N 1.668 117.430 115.700 0.104 0.000 2.536 167 S HA 0.566 5.037 4.470 0.003 0.000 0.298 167 S C -1.539 173.128 174.600 0.110 0.000 1.083 167 S CA -0.691 57.563 58.200 0.090 0.000 0.995 167 S CB 1.820 65.065 63.200 0.076 0.000 1.058 167 S HN 0.452 nan 8.310 nan 0.000 0.488 168 V N 4.030 124.006 119.914 0.103 0.000 2.709 168 V HA 0.688 4.809 4.120 0.003 0.000 0.308 168 V C 0.045 176.209 176.094 0.116 0.000 1.062 168 V CA -0.434 61.941 62.300 0.126 0.000 0.901 168 V CB 2.034 33.928 31.823 0.118 0.000 1.003 168 V HN 1.101 nan 8.190 nan 0.000 0.425 169 T N 3.144 117.772 114.554 0.123 0.000 2.828 169 T HA 0.494 4.846 4.350 0.003 0.000 0.290 169 T C -0.037 174.758 174.700 0.158 0.000 1.019 169 T CA -0.595 61.566 62.100 0.101 0.000 1.031 169 T CB 0.884 69.784 68.868 0.054 0.000 1.001 169 T HN 0.657 nan 8.240 nan 0.000 0.531 170 E N 0.790 121.050 120.200 0.101 0.000 2.373 170 E HA 0.112 4.464 4.350 0.003 0.000 0.263 170 E C 0.250 176.837 176.600 -0.022 0.000 1.073 170 E CA -0.364 56.101 56.400 0.109 0.000 0.894 170 E CB 0.535 30.271 29.700 0.060 0.000 1.008 170 E HN 0.720 nan 8.360 nan 0.000 0.420 171 Q N 1.233 120.940 119.800 -0.155 0.000 2.304 171 Q HA -0.136 4.205 4.340 0.003 0.000 0.315 171 Q C -0.526 175.313 176.000 -0.269 0.000 1.075 171 Q CA 0.461 55.938 55.803 -0.543 0.000 0.988 171 Q CB 0.358 28.820 28.738 -0.460 0.000 1.146 171 Q HN 0.341 nan 8.270 nan 0.000 0.383 172 D N 0.966 121.200 120.400 -0.277 0.000 2.424 172 D HA -0.012 4.630 4.640 0.003 0.000 0.244 172 D C 0.809 177.034 176.300 -0.125 0.000 1.134 172 D CA 0.552 54.459 54.000 -0.156 0.000 0.881 172 D CB 0.929 41.647 40.800 -0.138 0.000 1.191 172 D HN 0.569 nan 8.370 nan 0.000 0.445 173 S N 3.723 119.375 115.700 -0.081 0.000 2.368 173 S HA -0.188 4.283 4.470 0.003 0.000 0.225 173 S C 1.538 176.101 174.600 -0.061 0.000 1.030 173 S CA 0.655 58.819 58.200 -0.061 0.000 0.999 173 S CB -0.208 62.969 63.200 -0.039 0.000 0.844 173 S HN 0.488 nan 8.310 nan 0.000 0.459 174 K N 1.754 122.119 120.400 -0.058 0.000 2.005 174 K HA -0.048 4.273 4.320 0.003 0.000 0.206 174 K C 1.544 178.104 176.600 -0.066 0.000 1.044 174 K CA 1.642 57.897 56.287 -0.053 0.000 0.942 174 K CB -0.521 31.955 32.500 -0.041 0.000 0.727 174 K HN 0.654 nan 8.250 nan 0.000 0.439 175 D N -0.783 119.569 120.400 -0.079 0.000 2.369 175 D HA 0.062 4.704 4.640 0.003 0.000 0.211 175 D C -0.002 176.216 176.300 -0.137 0.000 1.077 175 D CA -0.040 53.905 54.000 -0.091 0.000 0.842 175 D CB 0.521 41.281 40.800 -0.067 0.000 0.947 175 D HN -0.087 nan 8.370 nan 0.000 0.509 176 S N -0.999 114.603 115.700 -0.163 0.000 3.380 176 S HA -0.204 4.267 4.470 0.003 0.000 0.300 176 S C 0.670 175.101 174.600 -0.281 0.000 1.255 176 S CA 1.143 59.208 58.200 -0.226 0.000 0.963 176 S CB -2.377 60.685 63.200 -0.229 0.000 1.106 176 S HN 0.851 nan 8.310 nan 0.000 0.629 177 T N -1.507 112.896 114.554 -0.251 0.000 2.880 177 T HA 0.751 5.102 4.350 0.003 0.000 0.279 177 T C -0.279 174.120 174.700 -0.502 0.000 0.990 177 T CA -0.530 61.436 62.100 -0.224 0.000 0.938 177 T CB 0.894 69.691 68.868 -0.118 0.000 1.206 177 T HN 0.180 nan 8.240 nan 0.000 0.573 178 Y N -1.219 118.836 120.300 -0.408 0.000 2.576 178 Y HA 0.661 5.213 4.550 0.004 0.000 0.346 178 Y C 0.260 175.701 175.900 -0.766 0.000 1.018 178 Y CA -0.922 56.850 58.100 -0.546 0.000 1.050 178 Y CB 2.733 40.796 38.460 -0.661 0.000 1.280 178 Y HN 0.757 nan 8.280 nan 0.000 0.474 179 S N 1.827 117.419 115.700 -0.180 0.000 2.599 179 S HA 0.791 5.263 4.470 0.003 0.000 0.287 179 S C -1.771 172.960 174.600 0.218 0.000 1.105 179 S CA -0.776 57.443 58.200 0.031 0.000 0.899 179 S CB 1.975 65.214 63.200 0.066 0.000 1.100 179 S HN 0.581 nan 8.310 nan 0.000 0.482 180 L N 1.924 123.368 121.223 0.369 0.000 2.472 180 L HA 0.776 5.117 4.340 0.003 0.000 0.260 180 L C -1.144 175.863 176.870 0.228 0.000 0.963 180 L CA -0.267 54.751 54.840 0.297 0.000 0.829 180 L CB 2.038 44.318 42.059 0.368 0.000 1.348 180 L HN 0.764 nan 8.230 nan 0.000 0.408 181 S N 2.001 117.811 115.700 0.183 0.000 2.502 181 S HA 0.713 5.185 4.470 0.003 0.000 0.304 181 S C -0.845 173.872 174.600 0.194 0.000 1.097 181 S CA -0.554 57.758 58.200 0.186 0.000 1.045 181 S CB 1.822 65.111 63.200 0.147 0.000 1.019 181 S HN 0.659 nan 8.310 nan 0.000 0.481 182 S N 2.144 117.998 115.700 0.258 0.000 2.552 182 S HA 0.655 5.127 4.470 0.003 0.000 0.314 182 S C -0.812 174.073 174.600 0.475 0.000 1.099 182 S CA -0.426 57.981 58.200 0.345 0.000 1.070 182 S CB 0.940 64.361 63.200 0.369 0.000 0.998 182 S HN 0.822 nan 8.310 nan 0.000 0.474 183 T N 5.165 119.896 114.554 0.294 0.000 2.779 183 T HA 0.449 4.800 4.350 0.003 0.000 0.280 183 T C -0.747 173.908 174.700 -0.075 0.000 0.987 183 T CA -0.397 61.792 62.100 0.148 0.000 0.966 183 T CB 1.019 69.924 68.868 0.062 0.000 0.933 183 T HN 0.529 nan 8.240 nan 0.000 0.442 184 L N 4.591 125.565 121.223 -0.414 0.000 2.272 184 L HA 0.552 4.894 4.340 0.003 0.000 0.289 184 L C -0.125 176.522 176.870 -0.371 0.000 1.032 184 L CA 0.055 54.481 54.840 -0.691 0.000 0.810 184 L CB 0.818 41.990 42.059 -1.479 0.000 1.205 184 L HN 0.666 nan 8.230 nan 0.000 0.422 185 T N 5.532 119.944 114.554 -0.236 0.000 2.797 185 T HA 0.768 5.119 4.350 0.003 0.000 0.279 185 T C -0.384 174.249 174.700 -0.112 0.000 0.991 185 T CA -0.577 61.429 62.100 -0.156 0.000 0.979 185 T CB 1.103 69.910 68.868 -0.101 0.000 0.943 185 T HN 0.470 nan 8.240 nan 0.000 0.444 186 L N 1.295 122.464 121.223 -0.090 0.000 2.415 186 L HA 0.669 5.011 4.340 0.003 0.000 0.256 186 L C 0.415 177.286 176.870 0.001 0.000 1.010 186 L CA -1.340 53.492 54.840 -0.013 0.000 0.826 186 L CB 2.163 44.262 42.059 0.068 0.000 1.405 186 L HN 0.763 nan 8.230 nan 0.000 0.410 187 S N -0.469 115.256 115.700 0.042 0.000 2.593 187 S HA 0.166 4.637 4.470 0.003 0.000 0.269 187 S C 0.827 175.483 174.600 0.094 0.000 1.334 187 S CA -0.365 57.862 58.200 0.045 0.000 1.015 187 S CB 1.315 64.544 63.200 0.050 0.000 0.912 187 S HN 0.808 nan 8.310 nan 0.000 0.541 188 K N 1.209 121.657 120.400 0.079 0.000 2.032 188 K HA -0.161 4.161 4.320 0.003 0.000 0.209 188 K C 2.209 178.921 176.600 0.187 0.000 1.048 188 K CA 1.448 57.818 56.287 0.138 0.000 0.927 188 K CB -0.936 31.615 32.500 0.085 0.000 0.712 188 K HN 0.794 nan 8.250 nan 0.000 0.441 189 A N 1.767 124.660 122.820 0.121 0.000 1.883 189 A HA -0.208 4.114 4.320 0.003 0.000 0.217 189 A C 1.785 179.447 177.584 0.130 0.000 1.186 189 A CA 2.083 54.181 52.037 0.103 0.000 0.624 189 A CB -0.689 18.351 19.000 0.067 0.000 0.822 189 A HN 0.415 nan 8.150 nan 0.000 0.444 190 D N -1.825 118.666 120.400 0.153 0.000 2.144 190 D HA -0.155 4.486 4.640 0.003 0.000 0.199 190 D C 1.662 178.152 176.300 0.317 0.000 0.984 190 D CA 1.530 55.652 54.000 0.204 0.000 0.834 190 D CB -0.399 40.508 40.800 0.177 0.000 0.955 190 D HN 0.605 nan 8.370 nan 0.000 0.465 191 Y N 1.643 122.048 120.300 0.176 0.000 2.181 191 Y HA -0.130 4.422 4.550 0.003 0.000 0.288 191 Y C 1.806 177.872 175.900 0.276 0.000 1.146 191 Y CA 1.475 59.707 58.100 0.220 0.000 1.164 191 Y CB -0.118 38.375 38.460 0.054 0.000 0.982 191 Y HN -0.086 nan 8.280 nan 0.000 0.515 192 E N -0.265 119.971 120.200 0.060 0.000 2.511 192 E HA -0.062 4.290 4.350 0.003 0.000 0.196 192 E C 1.549 178.132 176.600 -0.027 0.000 1.066 192 E CA 0.122 56.494 56.400 -0.047 0.000 0.871 192 E CB 0.042 29.768 29.700 0.042 0.000 0.863 192 E HN 0.344 nan 8.360 nan 0.000 0.520 193 K N -0.548 119.864 120.400 0.021 0.000 2.404 193 K HA 0.061 4.383 4.320 0.003 0.000 0.194 193 K C -0.371 176.010 176.600 -0.364 0.000 1.023 193 K CA 0.291 56.506 56.287 -0.120 0.000 1.094 193 K CB 0.314 32.762 32.500 -0.086 0.000 0.841 193 K HN 0.105 nan 8.250 nan 0.000 0.523 194 H N -1.941 117.096 119.070 -0.055 0.000 2.949 194 H HA 0.255 4.813 4.556 0.003 0.000 0.356 194 H C 0.110 175.336 175.328 -0.170 0.000 1.212 194 H CA -0.791 55.169 56.048 -0.146 0.000 1.136 194 H CB 1.964 31.566 29.762 -0.267 0.000 1.869 194 H HN -0.263 nan 8.280 nan 0.000 0.556 195 K N 0.202 120.547 120.400 -0.093 0.000 2.218 195 K HA 0.212 4.533 4.320 0.003 0.000 0.222 195 K C -0.311 176.174 176.600 -0.192 0.000 1.030 195 K CA 0.375 56.605 56.287 -0.094 0.000 0.946 195 K CB 0.457 32.915 32.500 -0.070 0.000 1.000 195 K HN 0.324 nan 8.250 nan 0.000 0.461 196 V N 1.717 121.465 119.914 -0.276 0.000 2.530 196 V HA 0.216 4.338 4.120 0.003 0.000 0.282 196 V C -0.873 174.875 176.094 -0.577 0.000 1.048 196 V CA -0.495 61.618 62.300 -0.313 0.000 0.997 196 V CB 0.148 31.861 31.823 -0.183 0.000 0.987 196 V HN 0.177 nan 8.190 nan 0.000 0.477 197 Y N 2.637 122.665 120.300 -0.454 0.000 2.328 197 Y HA 0.767 5.318 4.550 0.002 0.000 0.336 197 Y C 0.303 176.049 175.900 -0.256 0.000 0.960 197 Y CA -0.318 57.544 58.100 -0.397 0.000 1.134 197 Y CB 2.085 40.086 38.460 -0.766 0.000 1.166 197 Y HN 0.968 nan 8.280 nan 0.000 0.464 198 A N 1.954 124.846 122.820 0.120 0.000 2.520 198 A HA 0.735 5.057 4.320 0.003 0.000 0.298 198 A C -1.103 176.481 177.584 -0.001 0.000 1.051 198 A CA -0.812 51.260 52.037 0.057 0.000 0.690 198 A CB 0.435 19.416 19.000 -0.031 0.000 1.281 198 A HN 0.926 nan 8.150 nan 0.000 0.402 199 c N 0.781 119.216 118.600 -0.276 0.000 2.351 199 c HA 0.844 5.415 4.570 0.003 0.000 0.326 199 c C -0.215 173.659 174.090 -0.359 0.000 1.272 199 c CA -0.643 55.302 56.329 -0.640 0.000 1.650 199 c CB 0.380 42.113 42.510 -1.295 0.000 2.257 199 c HN 0.977 nan 8.230 nan 0.000 0.505 200 E N 2.555 122.579 120.200 -0.293 0.000 2.113 200 E HA 0.580 4.931 4.350 0.003 0.000 0.273 200 E C -1.069 175.412 176.600 -0.197 0.000 0.924 200 E CA -0.397 55.887 56.400 -0.192 0.000 0.764 200 E CB 1.350 30.975 29.700 -0.125 0.000 1.104 200 E HN 0.722 nan 8.360 nan 0.000 0.406 201 V N 3.957 123.763 119.914 -0.180 0.000 2.481 201 V HA 0.362 4.484 4.120 0.003 0.000 0.286 201 V C 0.207 176.230 176.094 -0.118 0.000 1.042 201 V CA -0.411 61.787 62.300 -0.169 0.000 0.928 201 V CB 1.572 33.284 31.823 -0.186 0.000 0.986 201 V HN 0.824 nan 8.190 nan 0.000 0.462 202 T N 1.948 116.441 114.554 -0.102 0.000 3.009 202 T HA 0.510 4.861 4.350 0.003 0.000 0.346 202 T C -0.922 173.752 174.700 -0.044 0.000 1.092 202 T CA -0.570 61.489 62.100 -0.068 0.000 1.080 202 T CB 0.300 69.127 68.868 -0.068 0.000 1.037 202 T HN 0.839 nan 8.240 nan 0.000 0.487 203 H N 2.448 121.436 119.070 -0.136 0.000 2.622 203 H HA 0.394 4.952 4.556 0.002 0.000 0.363 203 H C 1.350 176.636 175.328 -0.069 0.000 1.151 203 H CA -0.542 55.424 56.048 -0.137 0.000 1.184 203 H CB 2.398 32.040 29.762 -0.200 0.000 1.643 203 H HN 0.655 nan 8.280 nan 0.000 0.531 204 Q N 2.441 121.760 119.800 -0.803 0.000 2.376 204 Q HA -0.082 4.260 4.340 0.003 0.000 0.211 204 Q C 1.032 176.849 176.000 -0.305 0.000 0.986 204 Q CA 2.014 57.519 55.803 -0.498 0.000 0.886 204 Q CB -0.208 28.258 28.738 -0.453 0.000 0.927 204 Q HN 0.797 nan 8.270 nan 0.000 0.457 205 G N 0.196 108.864 108.800 -0.220 0.000 2.939 205 G HA2 0.201 4.163 3.960 0.003 0.000 0.210 205 G HA3 0.201 4.163 3.960 0.003 0.000 0.210 205 G C 0.177 175.143 174.900 0.111 0.000 1.160 205 G CA -0.344 44.839 45.100 0.137 0.000 0.770 205 G HN 0.222 nan 8.290 nan 0.000 0.543 206 L N 1.180 122.445 121.223 0.071 0.000 2.357 206 L HA 0.245 4.587 4.340 0.003 0.000 0.273 206 L C 1.646 178.514 176.870 -0.002 0.000 1.080 206 L CA -0.657 54.203 54.840 0.032 0.000 0.803 206 L CB 1.877 43.946 42.059 0.018 0.000 1.174 206 L HN 0.101 nan 8.230 nan 0.000 0.443 207 S N 0.402 116.100 115.700 -0.004 0.000 2.355 207 S HA -0.061 4.411 4.470 0.003 0.000 0.222 207 S C 0.664 175.252 174.600 -0.021 0.000 1.031 207 S CA 0.680 58.873 58.200 -0.011 0.000 0.993 207 S CB -0.186 63.008 63.200 -0.009 0.000 0.859 207 S HN 0.753 nan 8.310 nan 0.000 0.453 208 S N 0.482 116.168 115.700 -0.024 0.000 2.546 208 S HA 0.619 5.091 4.470 0.003 0.000 0.274 208 S C -3.503 171.075 174.600 -0.037 0.000 1.121 208 S CA -1.843 56.339 58.200 -0.030 0.000 0.887 208 S CB 1.197 64.381 63.200 -0.028 0.000 1.094 208 S HN -0.090 nan 8.310 nan 0.000 0.474 209 P HA 0.091 nan 4.420 nan 0.000 0.261 209 P C -0.843 176.420 177.300 -0.061 0.000 1.165 209 P CA 0.002 63.069 63.100 -0.055 0.000 0.759 209 P CB 0.215 31.880 31.700 -0.058 0.000 0.772 210 V N 3.305 123.175 119.914 -0.074 0.000 2.532 210 V HA 0.577 4.699 4.120 0.003 0.000 0.295 210 V C 0.534 176.565 176.094 -0.105 0.000 1.041 210 V CA -0.220 62.030 62.300 -0.083 0.000 0.926 210 V CB 1.778 33.547 31.823 -0.089 0.000 0.992 210 V HN 0.705 nan 8.190 nan 0.000 0.457 211 T N 2.169 116.664 114.554 -0.098 0.000 2.881 211 T HA 0.603 4.954 4.350 0.003 0.000 0.290 211 T C -0.870 173.772 174.700 -0.097 0.000 1.000 211 T CA -0.938 61.097 62.100 -0.109 0.000 0.978 211 T CB 1.702 70.516 68.868 -0.089 0.000 0.997 211 T HN 0.435 nan 8.240 nan 0.000 0.443 212 K N 2.376 122.712 120.400 -0.107 0.000 2.207 212 K HA 0.793 5.114 4.320 0.003 0.000 0.255 212 K C -0.328 176.266 176.600 -0.011 0.000 0.941 212 K CA -0.663 55.582 56.287 -0.070 0.000 0.825 212 K CB 2.030 34.469 32.500 -0.102 0.000 1.119 212 K HN 1.007 nan 8.250 nan 0.000 0.430 213 S N 0.810 116.539 115.700 0.048 0.000 2.643 213 S HA 0.786 5.257 4.470 0.003 0.000 0.270 213 S C -0.922 173.810 174.600 0.219 0.000 1.166 213 S CA -0.896 57.361 58.200 0.095 0.000 0.815 213 S CB 1.177 64.373 63.200 -0.007 0.000 1.139 213 S HN 0.536 nan 8.310 nan 0.000 0.472 214 F N -0.857 119.178 119.950 0.142 0.000 2.950 214 F HA 0.833 5.361 4.527 0.002 0.000 0.327 214 F C 0.069 175.978 175.800 0.182 0.000 1.197 214 F CA -0.602 57.483 58.000 0.142 0.000 0.954 214 F CB 0.790 39.883 39.000 0.154 0.000 1.442 214 F HN 0.675 nan 8.300 nan 0.000 0.509 215 N N -0.958 117.959 118.700 0.361 0.000 1.900 215 N HA 0.176 4.918 4.740 0.003 0.000 0.227 215 N C 0.027 175.712 175.510 0.292 0.000 1.411 215 N CA -0.350 52.806 53.050 0.176 0.000 0.780 215 N CB -0.171 38.358 38.487 0.071 0.000 1.082 215 N HN 0.523 nan 8.380 nan 0.000 0.505 216 R N 1.020 121.779 120.500 0.432 0.000 3.160 216 R HA 0.540 4.882 4.340 0.003 0.000 0.266 216 R C 1.041 177.487 176.300 0.243 0.000 1.167 216 R CA 1.740 58.009 56.100 0.283 0.000 1.124 216 R CB -0.708 29.738 30.300 0.245 0.000 1.034 216 R HN 0.411 nan 8.270 nan 0.000 0.536 217 G N 0.000 108.857 108.800 0.096 0.000 5.446 217 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 217 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 217 G CA 0.000 44.958 45.100 -0.236 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925