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 1xv2_1_B DATA FIRST_RESID 3 DATA SEQUENCE NVLYQHGTLG TLXAGLLEGT ATINELLEHG NLGIATLTGS DGEVIFLDGK DATA SEQUENCE AYHANEHKEF IELKGDEKVP YASITNFKAS KTFPLQQLSQ DDVFAQIKNE DATA SEQUENCE XLSENLFSAV KIYGTFKHXH VRXXPAQQPP YTRLIDSARR QPEEKRQDIR DATA SEQUENCE GAIVGFFTPE LFHGVGSAGF HIHFADDERA YGGHVLDFEV DDVVVEIQNF DATA SEQUENCE ETFQQHFPVN NETFVKAKID YKDVAEEIRE AE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.743 175.510 0.388 0.000 1.280 3 N CA 0.000 53.180 53.050 0.217 0.000 0.885 3 N CB 0.000 38.554 38.487 0.112 0.000 1.341 4 V N 2.013 122.124 119.914 0.327 0.000 2.495 4 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 4 V C -0.336 175.683 176.094 -0.124 0.000 1.031 4 V CA -0.717 61.660 62.300 0.127 0.000 0.871 4 V CB 1.791 33.643 31.823 0.049 0.000 0.988 4 V HN 0.388 nan 8.190 nan 0.000 0.432 5 L N 5.816 126.665 121.223 -0.624 0.000 2.272 5 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 5 L C -0.966 175.531 176.870 -0.622 0.000 1.032 5 L CA -0.178 54.035 54.840 -1.045 0.000 0.810 5 L CB 0.781 41.864 42.059 -1.625 0.000 1.205 5 L HN 0.648 nan 8.230 nan 0.000 0.422 6 Y N 4.553 124.499 120.300 -0.590 0.000 2.330 6 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 6 Y C -0.473 175.084 175.900 -0.571 0.000 1.036 6 Y CA -0.097 57.662 58.100 -0.567 0.000 1.125 6 Y CB 1.044 39.231 38.460 -0.455 0.000 1.194 6 Y HN 0.760 nan 8.280 nan 0.000 0.469 7 Q N 4.823 123.919 119.800 -1.174 0.000 2.271 7 Q HA 0.222 4.562 4.340 -0.000 0.000 0.268 7 Q C -2.069 173.423 176.000 -0.846 0.000 1.021 7 Q CA -0.945 54.369 55.803 -0.816 0.000 0.802 7 Q CB 1.092 29.494 28.738 -0.560 0.000 1.282 7 Q HN 0.882 nan 8.270 nan 0.000 0.431 8 H N 3.036 121.764 119.070 -0.569 0.000 2.519 8 H HA 0.614 5.170 4.556 -0.000 0.000 0.316 8 H C 0.213 175.432 175.328 -0.183 0.000 1.065 8 H CA 1.369 57.211 56.048 -0.343 0.000 1.264 8 H CB 1.056 30.767 29.762 -0.085 0.000 1.413 8 H HN 0.941 nan 8.280 nan 0.000 0.465 9 G N 3.269 111.636 108.800 -0.722 0.000 2.855 9 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.352 9 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.352 9 G C -0.294 174.554 174.900 -0.087 0.000 1.415 9 G CA -0.270 44.556 45.100 -0.456 0.000 0.871 9 G HN 1.171 nan 8.290 nan 0.000 0.543 10 T N -2.333 112.174 114.554 -0.080 0.000 2.916 10 T HA 0.637 4.987 4.350 -0.000 0.000 0.292 10 T C 1.181 175.552 174.700 -0.548 0.000 1.064 10 T CA 0.140 62.177 62.100 -0.105 0.000 1.011 10 T CB 1.898 70.764 68.868 -0.003 0.000 1.152 10 T HN 1.616 nan 8.240 nan 0.000 0.510 11 L N 1.989 122.788 121.223 -0.706 0.000 2.072 11 L HA 0.276 4.616 4.340 -0.000 0.000 0.205 11 L C 2.503 179.210 176.870 -0.272 0.000 1.079 11 L CA 2.502 56.895 54.840 -0.745 0.000 0.752 11 L CB -1.311 40.506 42.059 -0.403 0.000 0.906 11 L HN 0.990 nan 8.230 nan 0.000 0.436 12 G N -1.709 107.031 108.800 -0.100 0.000 2.440 12 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 12 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 12 G C 1.457 176.499 174.900 0.237 0.000 1.154 12 G CA 1.287 46.432 45.100 0.075 0.000 0.767 12 G HN 0.423 nan 8.290 nan 0.000 0.552 13 T N 0.542 115.227 114.554 0.218 0.000 2.821 13 T HA 0.036 4.386 4.350 -0.000 0.000 0.267 13 T C 1.224 175.955 174.700 0.052 0.000 1.046 13 T CA 0.325 62.558 62.100 0.223 0.000 1.139 13 T CB -0.142 68.883 68.868 0.262 0.000 0.871 13 T HN 0.121 nan 8.240 nan 0.000 0.454 17 G N -0.945 107.843 108.800 -0.020 0.000 2.296 17 G HA2 0.001 3.961 3.960 -0.000 0.000 0.188 17 G HA3 0.001 3.961 3.960 -0.000 0.000 0.188 17 G C -0.124 174.788 174.900 0.020 0.000 1.000 17 G CA -0.058 45.049 45.100 0.011 0.000 0.672 17 G HN 0.736 nan 8.290 nan 0.000 0.483 18 L N 2.417 123.653 121.223 0.022 0.000 2.505 18 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 18 L C 1.489 178.325 176.870 -0.057 0.000 1.211 18 L CA 0.507 55.379 54.840 0.053 0.000 1.059 18 L CB 0.262 42.400 42.059 0.132 0.000 1.340 18 L HN 0.266 nan 8.230 nan 0.000 0.447 19 L N 0.761 121.822 121.223 -0.271 0.000 2.667 19 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 19 L C 0.857 177.494 176.870 -0.389 0.000 1.138 19 L CA -0.176 54.364 54.840 -0.501 0.000 0.921 19 L CB -0.202 41.258 42.059 -0.998 0.000 1.180 19 L HN 0.519 nan 8.230 nan 0.000 0.487 20 E N 1.321 121.473 120.200 -0.079 0.000 2.413 20 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 20 E C 0.579 177.227 176.600 0.081 0.000 1.015 20 E CA -0.198 56.272 56.400 0.115 0.000 0.916 20 E CB 0.999 30.820 29.700 0.201 0.000 0.947 20 E HN 0.230 nan 8.360 nan 0.000 0.440 21 G N 1.118 109.976 108.800 0.098 0.000 2.358 21 G HA2 0.129 4.089 3.960 -0.000 0.000 0.273 21 G HA3 0.129 4.089 3.960 -0.000 0.000 0.273 21 G C 0.666 175.633 174.900 0.113 0.000 1.215 21 G CA -0.272 44.884 45.100 0.094 0.000 0.910 21 G HN 0.581 nan 8.290 nan 0.000 0.467 22 T N -1.331 113.317 114.554 0.157 0.000 3.040 22 T HA 0.615 4.965 4.350 -0.000 0.000 0.266 22 T C 0.588 175.361 174.700 0.122 0.000 1.005 22 T CA 0.507 62.723 62.100 0.194 0.000 0.906 22 T CB 0.560 69.588 68.868 0.267 0.000 1.082 22 T HN 1.132 nan 8.240 nan 0.000 0.531 23 A N 0.478 123.285 122.820 -0.022 0.000 2.594 23 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 23 A C -0.444 177.080 177.584 -0.100 0.000 1.071 23 A CA -0.659 51.241 52.037 -0.228 0.000 0.685 23 A CB 1.534 20.030 19.000 -0.841 0.000 1.285 23 A HN 0.128 nan 8.150 nan 0.000 0.405 24 T N 0.655 115.157 114.554 -0.086 0.000 2.927 24 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 24 T C 1.347 176.032 174.700 -0.025 0.000 0.998 24 T CA -0.671 61.406 62.100 -0.038 0.000 1.019 24 T CB 0.153 68.999 68.868 -0.036 0.000 1.061 24 T HN 0.415 nan 8.240 nan 0.000 0.518 25 I N 2.828 123.409 120.570 0.019 0.000 2.264 25 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 25 I C 2.267 178.372 176.117 -0.020 0.000 1.111 25 I CA 1.379 62.724 61.300 0.074 0.000 1.382 25 I CB -1.122 36.938 38.000 0.099 0.000 1.060 25 I HN 0.641 nan 8.210 nan 0.000 0.418 26 N N 0.985 119.656 118.700 -0.049 0.000 2.142 26 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 26 N C 1.744 177.175 175.510 -0.132 0.000 1.023 26 N CA 1.163 54.160 53.050 -0.088 0.000 0.852 26 N CB -0.174 38.268 38.487 -0.074 0.000 0.998 26 N HN 0.492 nan 8.380 nan 0.000 0.424 27 E N 0.270 120.397 120.200 -0.122 0.000 2.110 27 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 27 E C 1.695 178.192 176.600 -0.173 0.000 0.988 27 E CA 0.687 56.998 56.400 -0.148 0.000 0.804 27 E CB 0.010 29.633 29.700 -0.128 0.000 0.745 27 E HN 0.122 nan 8.360 nan 0.000 0.458 28 L N 0.393 121.514 121.223 -0.170 0.000 2.056 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 28 L C 2.183 178.838 176.870 -0.358 0.000 1.078 28 L CA 1.394 56.096 54.840 -0.230 0.000 0.749 28 L CB -0.628 41.279 42.059 -0.255 0.000 0.901 28 L HN 0.161 nan 8.230 nan 0.000 0.433 29 L N -0.704 120.305 121.223 -0.356 0.000 2.349 29 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 29 L C 2.139 178.833 176.870 -0.294 0.000 1.130 29 L CA 0.816 55.457 54.840 -0.332 0.000 0.791 29 L CB -0.472 41.453 42.059 -0.224 0.000 0.918 29 L HN 0.402 nan 8.230 nan 0.000 0.444 30 E N -1.146 118.845 120.200 -0.349 0.000 2.358 30 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 30 E C 1.399 177.624 176.600 -0.625 0.000 1.010 30 E CA 0.456 56.586 56.400 -0.450 0.000 0.856 30 E CB 0.176 29.563 29.700 -0.521 0.000 0.795 30 E HN 0.576 nan 8.360 nan 0.000 0.504 31 H N -1.258 117.550 119.070 -0.438 0.000 2.652 31 H HA 0.321 4.877 4.556 -0.000 0.000 0.274 31 H C 0.730 175.885 175.328 -0.288 0.000 1.021 31 H CA 0.679 56.435 56.048 -0.486 0.000 1.187 31 H CB 1.470 30.635 29.762 -0.995 0.000 1.505 31 H HN 0.120 nan 8.280 nan 0.000 0.530 32 G N 0.685 109.386 108.800 -0.165 0.000 2.430 32 G HA2 0.101 4.061 3.960 -0.000 0.000 0.300 32 G HA3 0.101 4.061 3.960 -0.000 0.000 0.300 32 G C -0.757 174.083 174.900 -0.101 0.000 1.330 32 G CA -0.510 44.545 45.100 -0.076 0.000 0.813 32 G HN 0.236 nan 8.290 nan 0.000 0.487 33 N N -1.565 117.135 118.700 0.001 0.000 2.082 33 N HA 0.308 5.047 4.740 -0.000 0.000 0.228 33 N C -0.243 175.323 175.510 0.093 0.000 1.341 33 N CA -0.067 52.994 53.050 0.018 0.000 0.873 33 N CB 1.220 39.731 38.487 0.039 0.000 1.137 33 N HN 0.602 nan 8.380 nan 0.000 0.505 34 L N -0.158 121.151 121.223 0.143 0.000 2.476 34 L HA 0.842 5.182 4.340 -0.000 0.000 0.269 34 L C -0.792 176.238 176.870 0.267 0.000 0.965 34 L CA -0.298 54.634 54.840 0.153 0.000 0.845 34 L CB 1.334 43.416 42.059 0.038 0.000 1.259 34 L HN 0.263 nan 8.230 nan 0.000 0.403 35 G N 4.320 113.305 108.800 0.309 0.000 2.325 35 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 35 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 35 G C -1.885 173.174 174.900 0.266 0.000 1.274 35 G CA -0.141 45.225 45.100 0.443 0.000 0.857 35 G HN 0.928 nan 8.290 nan 0.000 0.499 36 I N -3.157 117.544 120.570 0.217 0.000 3.074 36 I HA 0.992 5.162 4.170 -0.000 0.000 0.310 36 I C -0.100 175.937 176.117 -0.132 0.000 1.153 36 I CA -0.871 60.289 61.300 -0.233 0.000 0.993 36 I CB 1.883 39.420 38.000 -0.773 0.000 1.237 36 I HN 1.783 nan 8.210 nan 0.000 0.443 37 A N 1.809 124.539 122.820 -0.150 0.000 2.526 37 A HA 0.839 5.159 4.320 -0.000 0.000 0.306 37 A C -0.871 176.775 177.584 0.104 0.000 1.088 37 A CA 0.002 52.029 52.037 -0.018 0.000 0.600 37 A CB 1.081 20.102 19.000 0.035 0.000 1.423 37 A HN 1.012 nan 8.150 nan 0.000 0.582 38 T N -0.780 113.848 114.554 0.124 0.000 2.802 38 T HA 0.602 4.952 4.350 -0.000 0.000 0.311 38 T C -1.339 173.439 174.700 0.130 0.000 1.405 38 T CA -0.426 61.763 62.100 0.147 0.000 1.016 38 T CB 0.817 69.786 68.868 0.168 0.000 1.352 38 T HN 0.808 nan 8.240 nan 0.000 0.498 39 L N 1.319 122.620 121.223 0.129 0.000 2.440 39 L HA 0.507 4.847 4.340 -0.000 0.000 0.262 39 L C 0.824 177.724 176.870 0.050 0.000 1.072 39 L CA -1.108 53.772 54.840 0.067 0.000 0.798 39 L CB 0.811 42.865 42.059 -0.009 0.000 1.307 39 L HN 0.668 nan 8.230 nan 0.000 0.475 40 T N 0.941 115.517 114.554 0.036 0.000 2.891 40 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 40 T C 0.933 175.642 174.700 0.015 0.000 1.025 40 T CA 1.254 63.375 62.100 0.034 0.000 1.149 40 T CB 0.203 69.115 68.868 0.073 0.000 1.007 40 T HN 1.007 nan 8.240 nan 0.000 0.528 41 G N 2.575 111.301 108.800 -0.124 0.000 2.148 41 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 41 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 41 G C 0.519 175.352 174.900 -0.111 0.000 0.981 41 G CA 0.649 45.638 45.100 -0.184 0.000 0.670 41 G HN 1.744 nan 8.290 nan 0.000 0.528 42 S N -1.213 114.439 115.700 -0.080 0.000 3.706 42 S HA -0.268 4.202 4.470 -0.000 0.000 0.363 42 S C 0.181 174.801 174.600 0.034 0.000 0.999 42 S CA 1.632 59.828 58.200 -0.008 0.000 1.143 42 S CB -1.484 61.695 63.200 -0.035 0.000 0.902 42 S HN 1.808 nan 8.310 nan 0.000 0.476 43 D N 0.821 121.262 120.400 0.069 0.000 2.365 43 D HA 0.538 5.178 4.640 -0.000 0.000 0.237 43 D C 1.063 177.487 176.300 0.208 0.000 1.190 43 D CA 1.633 55.699 54.000 0.110 0.000 0.867 43 D CB 0.295 41.159 40.800 0.107 0.000 1.050 43 D HN 1.007 nan 8.370 nan 0.000 0.491 44 G N 3.606 112.438 108.800 0.053 0.000 2.645 44 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.239 44 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.239 44 G C -0.849 173.950 174.900 -0.168 0.000 1.331 44 G CA -0.495 44.527 45.100 -0.131 0.000 0.890 44 G HN 0.556 nan 8.290 nan 0.000 0.572 45 E N -0.451 119.521 120.200 -0.380 0.000 2.185 45 E HA 0.530 4.880 4.350 -0.000 0.000 0.261 45 E C -0.271 176.166 176.600 -0.272 0.000 0.879 45 E CA -0.659 55.578 56.400 -0.272 0.000 0.756 45 E CB 1.870 31.317 29.700 -0.421 0.000 1.152 45 E HN 0.557 nan 8.360 nan 0.000 0.416 46 V N 3.933 123.805 119.914 -0.070 0.000 2.509 46 V HA 0.362 4.481 4.120 -0.000 0.000 0.284 46 V C -0.026 175.947 176.094 -0.202 0.000 1.047 46 V CA -0.591 61.599 62.300 -0.184 0.000 0.952 46 V CB 0.889 32.543 31.823 -0.281 0.000 0.988 46 V HN 0.471 nan 8.190 nan 0.000 0.469 47 I N 5.145 125.554 120.570 -0.267 0.000 2.447 47 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 47 I C -0.772 175.227 176.117 -0.196 0.000 1.023 47 I CA -0.111 61.101 61.300 -0.147 0.000 1.083 47 I CB 1.476 39.508 38.000 0.054 0.000 1.245 47 I HN 0.301 nan 8.210 nan 0.000 0.434 48 F N 7.249 127.227 119.950 0.047 0.000 2.371 48 F HA 0.621 5.148 4.527 -0.000 0.000 0.363 48 F C -0.254 175.561 175.800 0.025 0.000 1.122 48 F CA -0.743 57.263 58.000 0.010 0.000 1.129 48 F CB 1.117 40.121 39.000 0.007 0.000 1.173 48 F HN 0.203 nan 8.300 nan 0.000 0.489 49 L N 4.434 125.792 121.223 0.226 0.000 2.438 49 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 49 L C -0.362 176.589 176.870 0.136 0.000 0.972 49 L CA -0.426 54.510 54.840 0.161 0.000 0.831 49 L CB 1.377 43.549 42.059 0.187 0.000 1.273 49 L HN 0.575 nan 8.230 nan 0.000 0.405 50 D N 4.467 124.907 120.400 0.067 0.000 2.751 50 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 50 D C 1.102 177.425 176.300 0.039 0.000 1.149 50 D CA 1.578 55.605 54.000 0.046 0.000 0.682 50 D CB -1.048 39.773 40.800 0.034 0.000 1.068 50 D HN 1.317 nan 8.370 nan 0.000 0.429 51 G N -0.826 107.995 108.800 0.035 0.000 2.205 51 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 51 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 51 G C 0.303 175.185 174.900 -0.030 0.000 0.980 51 G CA 0.787 45.885 45.100 -0.004 0.000 0.632 51 G HN 0.493 nan 8.290 nan 0.000 0.533 52 K N 0.453 120.822 120.400 -0.052 0.000 2.164 52 K HA 0.731 5.051 4.320 -0.000 0.000 0.258 52 K C -0.015 176.386 176.600 -0.333 0.000 0.951 52 K CA -0.045 56.100 56.287 -0.236 0.000 0.844 52 K CB 2.039 34.317 32.500 -0.370 0.000 1.099 52 K HN 0.469 nan 8.250 nan 0.000 0.435 53 A N 3.080 125.700 122.820 -0.334 0.000 2.249 53 A HA 0.486 4.806 4.320 -0.000 0.000 0.314 53 A C -1.352 175.936 177.584 -0.493 0.000 1.290 53 A CA -0.482 51.422 52.037 -0.222 0.000 0.893 53 A CB 0.032 19.086 19.000 0.089 0.000 1.165 53 A HN 0.589 nan 8.150 nan 0.000 0.530 54 Y N 1.173 121.380 120.300 -0.155 0.000 2.457 54 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 54 Y C 0.478 176.150 175.900 -0.380 0.000 1.119 54 Y CA -0.474 57.440 58.100 -0.309 0.000 1.143 54 Y CB 1.493 39.740 38.460 -0.356 0.000 1.230 54 Y HN 0.730 nan 8.280 nan 0.000 0.469 55 H N 1.065 119.864 119.070 -0.450 0.000 2.934 55 H HA 0.723 5.279 4.556 -0.000 0.000 0.340 55 H C -1.875 173.189 175.328 -0.440 0.000 1.008 55 H CA -0.761 55.063 56.048 -0.373 0.000 1.317 55 H CB 1.508 31.141 29.762 -0.216 0.000 1.670 55 H HN 0.849 nan 8.280 nan 0.000 0.516 56 A N 4.920 127.284 122.820 -0.760 0.000 2.287 56 A HA 0.399 4.719 4.320 -0.000 0.000 0.317 56 A C -0.220 177.073 177.584 -0.485 0.000 1.220 56 A CA -0.866 50.929 52.037 -0.402 0.000 0.835 56 A CB 0.534 19.462 19.000 -0.118 0.000 1.180 56 A HN 0.850 nan 8.150 nan 0.000 0.500 57 N N 0.964 119.554 118.700 -0.184 0.000 2.604 57 N HA 0.211 4.951 4.740 -0.000 0.000 0.297 57 N C 0.687 176.136 175.510 -0.102 0.000 1.266 57 N CA -0.200 52.789 53.050 -0.101 0.000 0.961 57 N CB 0.212 38.753 38.487 0.089 0.000 1.166 57 N HN 0.657 nan 8.380 nan 0.000 0.601 58 E N -1.640 118.445 120.200 -0.192 0.000 2.333 58 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 58 E C -0.059 176.453 176.600 -0.146 0.000 1.007 58 E CA 1.068 57.346 56.400 -0.203 0.000 0.845 58 E CB -0.501 29.031 29.700 -0.280 0.000 0.766 58 E HN 0.536 nan 8.360 nan 0.000 0.507 59 H N 1.092 120.201 119.070 0.065 0.000 2.567 59 H HA 0.282 4.838 4.556 -0.000 0.000 0.294 59 H C 0.020 175.394 175.328 0.078 0.000 1.050 59 H CA 0.098 56.186 56.048 0.067 0.000 1.168 59 H CB 0.223 30.023 29.762 0.065 0.000 1.422 59 H HN 0.180 nan 8.280 nan 0.000 0.562 60 K N 0.547 121.041 120.400 0.157 0.000 3.209 60 K HA -0.183 4.137 4.320 -0.000 0.000 0.289 60 K C -0.490 176.218 176.600 0.180 0.000 1.191 60 K CA 0.630 57.013 56.287 0.160 0.000 0.851 60 K CB -1.033 31.558 32.500 0.153 0.000 1.242 60 K HN 0.530 nan 8.250 nan 0.000 0.480 61 E N 0.280 120.586 120.200 0.177 0.000 2.200 61 E HA 0.309 4.659 4.350 -0.000 0.000 0.283 61 E C -0.786 175.934 176.600 0.199 0.000 1.015 61 E CA -0.451 56.060 56.400 0.185 0.000 0.819 61 E CB 0.682 30.486 29.700 0.173 0.000 1.081 61 E HN 0.108 nan 8.360 nan 0.000 0.397 62 F N 5.342 125.335 119.950 0.073 0.000 2.460 62 F HA 0.450 4.977 4.527 -0.000 0.000 0.341 62 F C -0.579 175.274 175.800 0.089 0.000 1.130 62 F CA -0.687 57.345 58.000 0.054 0.000 0.962 62 F CB 0.546 39.553 39.000 0.011 0.000 1.171 62 F HN 0.393 nan 8.300 nan 0.000 0.436 63 I N 1.191 121.700 120.570 -0.102 0.000 3.264 63 I HA 0.560 4.730 4.170 -0.000 0.000 0.315 63 I C -1.585 174.550 176.117 0.030 0.000 1.154 63 I CA -0.996 60.333 61.300 0.048 0.000 0.962 63 I CB 2.229 40.261 38.000 0.053 0.000 1.265 63 I HN 0.481 nan 8.210 nan 0.000 0.463 64 E N 2.714 122.973 120.200 0.098 0.000 2.092 64 E HA 0.436 4.786 4.350 -0.000 0.000 0.271 64 E C -0.970 175.602 176.600 -0.047 0.000 0.919 64 E CA -0.758 55.657 56.400 0.025 0.000 0.760 64 E CB 1.176 30.909 29.700 0.056 0.000 1.106 64 E HN 0.552 nan 8.360 nan 0.000 0.408 65 L N 4.172 125.340 121.223 -0.091 0.000 2.529 65 L HA -0.072 4.268 4.340 -0.000 0.000 0.287 65 L C 1.678 178.510 176.870 -0.063 0.000 1.241 65 L CA 0.018 54.811 54.840 -0.078 0.000 0.857 65 L CB 0.286 42.297 42.059 -0.079 0.000 1.113 65 L HN 0.494 nan 8.230 nan 0.000 0.504 66 K N 1.832 122.203 120.400 -0.049 0.000 2.296 66 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 66 K C 1.340 177.917 176.600 -0.038 0.000 1.048 66 K CA 0.964 57.228 56.287 -0.038 0.000 0.966 66 K CB 0.183 32.666 32.500 -0.030 0.000 0.754 66 K HN 1.012 nan 8.250 nan 0.000 0.466 67 G N 1.811 110.589 108.800 -0.036 0.000 2.253 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.209 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.209 67 G C 0.505 175.389 174.900 -0.026 0.000 0.997 67 G CA 0.389 45.472 45.100 -0.029 0.000 0.640 67 G HN 0.415 nan 8.290 nan 0.000 0.496 68 D N 1.091 121.475 120.400 -0.027 0.000 2.350 68 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 68 D C 0.560 176.848 176.300 -0.019 0.000 1.031 68 D CA 0.341 54.327 54.000 -0.023 0.000 0.861 68 D CB 0.053 40.841 40.800 -0.020 0.000 0.926 68 D HN 0.462 nan 8.370 nan 0.000 0.520 69 E N 1.072 121.257 120.200 -0.026 0.000 2.418 69 E HA 0.189 4.538 4.350 -0.000 0.000 0.261 69 E C -0.108 176.488 176.600 -0.007 0.000 1.070 69 E CA 0.232 56.615 56.400 -0.029 0.000 0.931 69 E CB 0.908 30.571 29.700 -0.063 0.000 0.954 69 E HN 0.069 nan 8.360 nan 0.000 0.439 70 K N 0.656 121.058 120.400 0.003 0.000 2.156 70 K HA 0.554 4.874 4.320 -0.000 0.000 0.254 70 K C -0.913 175.714 176.600 0.044 0.000 0.950 70 K CA -0.940 55.361 56.287 0.023 0.000 0.849 70 K CB 1.613 34.134 32.500 0.035 0.000 1.100 70 K HN 0.377 nan 8.250 nan 0.000 0.434 71 V N -0.623 119.331 119.914 0.066 0.000 2.823 71 V HA 0.475 4.595 4.120 -0.000 0.000 0.312 71 V C -2.379 173.812 176.094 0.162 0.000 1.072 71 V CA -1.794 60.571 62.300 0.109 0.000 0.937 71 V CB 1.984 33.890 31.823 0.137 0.000 1.013 71 V HN 0.684 nan 8.190 nan 0.000 0.430 72 P HA 0.137 nan 4.420 nan 0.000 0.232 72 P C -0.450 176.997 177.300 0.244 0.000 1.170 72 P CA 0.799 63.997 63.100 0.163 0.000 0.824 72 P CB 0.482 32.223 31.700 0.068 0.000 0.896 73 Y N 0.658 121.022 120.300 0.106 0.000 2.433 73 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 73 Y C -1.823 174.163 175.900 0.144 0.000 1.026 73 Y CA -1.534 56.616 58.100 0.084 0.000 1.037 73 Y CB 1.683 40.178 38.460 0.059 0.000 1.245 73 Y HN 0.053 nan 8.280 nan 0.000 0.443 74 A N 3.148 125.780 122.820 -0.313 0.000 2.547 74 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 74 A C -1.591 175.789 177.584 -0.340 0.000 1.056 74 A CA -0.645 51.250 52.037 -0.235 0.000 0.688 74 A CB 1.466 20.538 19.000 0.121 0.000 1.282 74 A HN 0.614 nan 8.150 nan 0.000 0.400 75 S N 0.837 116.410 115.700 -0.211 0.000 2.561 75 S HA 0.798 5.268 4.470 -0.000 0.000 0.303 75 S C -0.782 173.843 174.600 0.042 0.000 1.110 75 S CA -0.337 57.701 58.200 -0.270 0.000 1.034 75 S CB 1.089 64.050 63.200 -0.398 0.000 1.010 75 S HN 0.763 nan 8.310 nan 0.000 0.482 76 I N 1.628 122.163 120.570 -0.058 0.000 3.093 76 I HA 0.693 4.863 4.170 -0.000 0.000 0.308 76 I C -1.191 175.003 176.117 0.130 0.000 1.303 76 I CA -0.031 61.358 61.300 0.148 0.000 0.975 76 I CB 2.545 40.479 38.000 -0.110 0.000 1.286 76 I HN 0.651 nan 8.210 nan 0.000 0.459 77 T N 2.688 117.407 114.554 0.275 0.000 2.885 77 T HA 0.360 4.710 4.350 -0.000 0.000 0.322 77 T C -1.619 173.247 174.700 0.276 0.000 1.387 77 T CA -0.701 61.580 62.100 0.302 0.000 1.041 77 T CB 1.212 70.449 68.868 0.615 0.000 1.287 77 T HN 0.538 nan 8.240 nan 0.000 0.491 78 N N 3.092 121.921 118.700 0.216 0.000 2.663 78 N HA 0.206 4.946 4.740 -0.000 0.000 0.250 78 N C -0.557 175.088 175.510 0.224 0.000 1.129 78 N CA -0.140 53.006 53.050 0.160 0.000 0.995 78 N CB -0.133 38.401 38.487 0.078 0.000 1.324 78 N HN 0.497 nan 8.380 nan 0.000 0.512 79 F N 2.259 122.282 119.950 0.122 0.000 2.608 79 F HA 0.007 4.534 4.527 -0.000 0.000 0.380 79 F C 0.572 176.406 175.800 0.058 0.000 1.083 79 F CA 0.384 58.449 58.000 0.108 0.000 1.266 79 F CB 0.478 39.530 39.000 0.087 0.000 1.076 79 F HN 0.161 nan 8.300 nan 0.000 0.574 80 K N 5.014 124.962 120.400 -0.753 0.000 2.652 80 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 80 K C -1.200 174.916 176.600 -0.808 0.000 0.986 80 K CA -0.372 55.587 56.287 -0.546 0.000 0.867 80 K CB 1.346 33.699 32.500 -0.246 0.000 1.201 80 K HN 0.639 nan 8.250 nan 0.000 0.450 81 A N 2.548 124.968 122.820 -0.666 0.000 2.520 81 A HA 0.286 4.606 4.320 -0.000 0.000 0.245 81 A C 0.417 177.870 177.584 -0.218 0.000 1.072 81 A CA 0.336 52.124 52.037 -0.415 0.000 0.761 81 A CB 0.251 19.193 19.000 -0.098 0.000 1.004 81 A HN 0.812 nan 8.150 nan 0.000 0.499 82 S N 0.517 116.123 115.700 -0.156 0.000 2.499 82 S HA 0.143 4.612 4.470 -0.000 0.000 0.225 82 S C 0.658 175.255 174.600 -0.006 0.000 1.050 82 S CA 0.751 58.901 58.200 -0.083 0.000 0.928 82 S CB 0.078 63.226 63.200 -0.087 0.000 0.803 82 S HN 0.739 nan 8.310 nan 0.000 0.506 83 K N 1.800 122.229 120.400 0.048 0.000 2.482 83 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 83 K C -1.655 175.065 176.600 0.200 0.000 0.936 83 K CA -0.048 56.318 56.287 0.132 0.000 0.791 83 K CB 1.770 34.371 32.500 0.167 0.000 1.213 83 K HN -0.113 nan 8.250 nan 0.000 0.428 84 T N 4.625 119.300 114.554 0.201 0.000 2.861 84 T HA 0.766 5.116 4.350 -0.000 0.000 0.287 84 T C -1.330 173.527 174.700 0.263 0.000 1.003 84 T CA -0.546 61.646 62.100 0.153 0.000 0.977 84 T CB 0.235 69.152 68.868 0.082 0.000 0.996 84 T HN 0.493 nan 8.240 nan 0.000 0.448 85 F N 1.305 121.288 119.950 0.055 0.000 2.703 85 F HA 0.754 5.281 4.527 -0.000 0.000 0.308 85 F C -3.308 172.514 175.800 0.037 0.000 1.126 85 F CA -2.338 55.686 58.000 0.040 0.000 0.959 85 F CB 0.965 39.988 39.000 0.037 0.000 1.297 85 F HN 0.266 nan 8.300 nan 0.000 0.441 86 P HA 0.629 nan 4.420 nan 0.000 0.287 86 P C -1.518 175.860 177.300 0.129 0.000 1.270 86 P CA -0.442 62.681 63.100 0.037 0.000 0.844 86 P CB 2.830 34.553 31.700 0.039 0.000 1.068 87 L N 1.728 122.970 121.223 0.032 0.000 2.434 87 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 87 L C -0.327 176.536 176.870 -0.011 0.000 0.983 87 L CA -0.726 54.151 54.840 0.062 0.000 0.820 87 L CB 2.545 44.660 42.059 0.093 0.000 1.361 87 L HN 0.427 nan 8.230 nan 0.000 0.410 88 Q N 2.514 122.313 119.800 -0.002 0.000 2.340 88 Q HA 0.328 4.668 4.340 -0.000 0.000 0.276 88 Q C -1.393 174.594 176.000 -0.021 0.000 1.048 88 Q CA -0.881 54.902 55.803 -0.033 0.000 0.832 88 Q CB 2.187 30.906 28.738 -0.031 0.000 1.373 88 Q HN 0.567 nan 8.270 nan 0.000 0.409 89 Q N 0.972 120.753 119.800 -0.032 0.000 2.439 89 Q HA -0.163 4.177 4.340 -0.000 0.000 0.325 89 Q C -0.951 175.039 176.000 -0.016 0.000 1.372 89 Q CA 0.922 56.714 55.803 -0.019 0.000 0.909 89 Q CB -2.187 26.541 28.738 -0.016 0.000 1.167 89 Q HN 0.659 nan 8.270 nan 0.000 0.418 90 L N 0.016 121.229 121.223 -0.016 0.000 2.401 90 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 90 L C 0.801 177.617 176.870 -0.089 0.000 0.991 90 L CA -0.807 54.010 54.840 -0.037 0.000 0.818 90 L CB 2.033 44.082 42.059 -0.016 0.000 1.321 90 L HN 0.320 nan 8.230 nan 0.000 0.413 91 S N 0.492 116.104 115.700 -0.147 0.000 2.624 91 S HA 0.083 4.553 4.470 -0.000 0.000 0.263 91 S C 0.778 175.074 174.600 -0.508 0.000 1.287 91 S CA -0.271 57.767 58.200 -0.271 0.000 0.990 91 S CB 1.369 64.442 63.200 -0.211 0.000 0.950 91 S HN 0.794 nan 8.310 nan 0.000 0.561 92 Q N 0.483 119.761 119.800 -0.870 0.000 2.045 92 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 92 Q C 1.063 176.547 176.000 -0.861 0.000 0.991 92 Q CA 2.377 57.324 55.803 -1.425 0.000 0.851 92 Q CB -0.466 27.455 28.738 -1.361 0.000 0.911 92 Q HN 0.820 nan 8.270 nan 0.000 0.418 93 D N 0.545 120.695 120.400 -0.417 0.000 2.123 93 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 93 D C 1.522 177.785 176.300 -0.061 0.000 0.992 93 D CA 1.397 55.323 54.000 -0.124 0.000 0.833 93 D CB -0.326 40.449 40.800 -0.042 0.000 0.954 93 D HN 0.381 nan 8.370 nan 0.000 0.455 94 D N -0.118 120.216 120.400 -0.110 0.000 2.178 94 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 94 D C 2.235 178.529 176.300 -0.009 0.000 0.974 94 D CA 0.255 54.232 54.000 -0.039 0.000 0.841 94 D CB 0.053 40.825 40.800 -0.046 0.000 0.953 94 D HN 0.083 nan 8.370 nan 0.000 0.478 95 V N 0.907 120.767 119.914 -0.089 0.000 2.379 95 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 95 V C 2.154 178.315 176.094 0.113 0.000 1.044 95 V CA 1.056 63.362 62.300 0.011 0.000 1.036 95 V CB -0.451 31.374 31.823 0.003 0.000 0.664 95 V HN 0.038 nan 8.190 nan 0.000 0.453 96 F N 0.994 120.921 119.950 -0.039 0.000 2.171 96 F HA -0.114 4.413 4.527 0.000 0.000 0.300 96 F C 2.440 178.296 175.800 0.093 0.000 1.090 96 F CA 0.938 58.871 58.000 -0.112 0.000 1.293 96 F CB -1.404 37.549 39.000 -0.078 0.000 1.013 96 F HN 0.133 nan 8.300 nan 0.000 0.486 97 A N -0.481 122.503 122.820 0.275 0.000 1.933 97 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 97 A C 2.230 179.897 177.584 0.138 0.000 1.175 97 A CA 1.277 53.426 52.037 0.187 0.000 0.628 97 A CB -0.540 18.532 19.000 0.120 0.000 0.814 97 A HN 0.276 nan 8.150 nan 0.000 0.444 98 Q N -0.180 119.700 119.800 0.134 0.000 2.079 98 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 98 Q C 2.163 178.227 176.000 0.106 0.000 0.974 98 Q CA 1.382 57.236 55.803 0.085 0.000 0.840 98 Q CB -0.464 28.364 28.738 0.150 0.000 0.898 98 Q HN 0.782 nan 8.270 nan 0.000 0.430 99 I N 0.826 121.558 120.570 0.270 0.000 2.226 99 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 99 I C 2.216 178.461 176.117 0.213 0.000 1.100 99 I CA 1.212 62.719 61.300 0.345 0.000 1.374 99 I CB -0.274 37.979 38.000 0.421 0.000 1.057 99 I HN 0.166 nan 8.210 nan 0.000 0.413 100 K N 0.719 121.238 120.400 0.199 0.000 2.152 100 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 100 K C 1.689 178.277 176.600 -0.018 0.000 1.048 100 K CA 1.535 57.840 56.287 0.030 0.000 0.933 100 K CB -0.343 32.196 32.500 0.066 0.000 0.721 100 K HN 0.506 nan 8.250 nan 0.000 0.447 101 N N 0.118 118.814 118.700 -0.005 0.000 2.250 101 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 101 N C 0.472 175.924 175.510 -0.095 0.000 1.017 101 N CA 0.335 53.353 53.050 -0.054 0.000 0.866 101 N CB 0.306 38.751 38.487 -0.069 0.000 0.985 101 N HN 0.135 nan 8.380 nan 0.000 0.429 105 S N -0.329 115.352 115.700 -0.030 0.000 2.548 105 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 105 S C 0.069 174.632 174.600 -0.062 0.000 1.150 105 S CA 0.149 58.329 58.200 -0.033 0.000 0.907 105 S CB 1.141 64.341 63.200 -0.000 0.000 1.108 105 S HN 0.408 nan 8.310 nan 0.000 0.459 106 E N 2.578 122.733 120.200 -0.075 0.000 2.516 106 E HA 0.023 4.373 4.350 -0.000 0.000 0.199 106 E C 0.265 176.931 176.600 0.110 0.000 1.069 106 E CA 0.446 56.809 56.400 -0.061 0.000 0.876 106 E CB -0.190 29.488 29.700 -0.038 0.000 0.843 106 E HN 0.469 nan 8.360 nan 0.000 0.530 107 N N 0.558 119.284 118.700 0.042 0.000 2.280 107 N HA 0.193 4.933 4.740 -0.000 0.000 0.192 107 N C -0.183 175.325 175.510 -0.003 0.000 1.109 107 N CA 0.252 53.316 53.050 0.023 0.000 0.855 107 N CB 0.700 39.199 38.487 0.019 0.000 0.974 107 N HN 0.217 nan 8.380 nan 0.000 0.482 108 L N -0.372 120.867 121.223 0.026 0.000 2.303 108 L HA 0.491 4.830 4.340 -0.000 0.000 0.266 108 L C -0.322 176.594 176.870 0.077 0.000 1.011 108 L CA -0.976 53.890 54.840 0.042 0.000 0.818 108 L CB 1.257 43.383 42.059 0.110 0.000 1.326 108 L HN -0.191 nan 8.230 nan 0.000 0.435 109 F N 0.287 120.298 119.950 0.103 0.000 2.382 109 F HA 0.461 4.988 4.527 -0.000 0.000 0.331 109 F C 0.584 176.676 175.800 0.487 0.000 1.121 109 F CA 0.154 58.283 58.000 0.215 0.000 1.183 109 F CB 1.719 40.744 39.000 0.041 0.000 1.207 109 F HN 0.451 nan 8.300 nan 0.000 0.555 110 S N 1.013 117.190 115.700 0.796 0.000 2.550 110 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 110 S C -1.218 173.834 174.600 0.753 0.000 1.145 110 S CA -0.987 57.540 58.200 0.544 0.000 0.852 110 S CB 1.458 64.822 63.200 0.274 0.000 1.119 110 S HN 0.893 nan 8.310 nan 0.000 0.465 111 A N 0.948 124.093 122.820 0.542 0.000 2.340 111 A HA 0.938 5.258 4.320 -0.000 0.000 0.331 111 A C -0.134 177.683 177.584 0.388 0.000 1.140 111 A CA -0.609 51.783 52.037 0.591 0.000 0.801 111 A CB 1.243 20.724 19.000 0.800 0.000 1.234 111 A HN 2.044 nan 8.150 nan 0.000 0.469 112 V N -1.026 118.996 119.914 0.181 0.000 2.962 112 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 112 V C -0.703 175.316 176.094 -0.125 0.000 1.099 112 V CA -0.857 61.529 62.300 0.144 0.000 0.971 112 V CB 1.779 33.743 31.823 0.235 0.000 1.028 112 V HN 0.973 nan 8.190 nan 0.000 0.430 113 K N 3.501 123.819 120.400 -0.136 0.000 2.637 113 K HA 0.656 4.976 4.320 -0.000 0.000 0.248 113 K C -1.780 174.789 176.600 -0.052 0.000 0.971 113 K CA -0.621 55.525 56.287 -0.235 0.000 0.858 113 K CB 1.683 33.861 32.500 -0.536 0.000 1.170 113 K HN 0.879 nan 8.250 nan 0.000 0.443 114 I N 5.051 125.633 120.570 0.020 0.000 2.354 114 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 114 I C -1.064 175.203 176.117 0.251 0.000 1.007 114 I CA -1.069 60.286 61.300 0.092 0.000 1.167 114 I CB 0.852 38.920 38.000 0.113 0.000 1.320 114 I HN 0.548 nan 8.210 nan 0.000 0.458 115 Y N 6.098 126.414 120.300 0.028 0.000 2.446 115 Y HA 0.851 5.401 4.550 -0.000 0.000 0.345 115 Y C 0.196 176.059 175.900 -0.062 0.000 0.984 115 Y CA -0.246 57.884 58.100 0.051 0.000 1.058 115 Y CB 1.873 40.338 38.460 0.009 0.000 1.220 115 Y HN 0.720 nan 8.280 nan 0.000 0.455 116 G N 2.012 110.211 108.800 -1.002 0.000 2.347 116 G HA2 0.224 4.183 3.960 -0.000 0.000 0.224 116 G HA3 0.224 4.183 3.960 -0.000 0.000 0.224 116 G C -1.121 173.392 174.900 -0.645 0.000 1.318 116 G CA -0.360 44.206 45.100 -0.890 0.000 1.016 116 G HN 0.982 nan 8.290 nan 0.000 0.469 117 T N -1.234 112.983 114.554 -0.563 0.000 2.867 117 T HA 0.740 5.090 4.350 -0.000 0.000 0.282 117 T C -0.941 173.417 174.700 -0.571 0.000 1.000 117 T CA -0.410 61.468 62.100 -0.370 0.000 1.042 117 T CB 1.539 70.275 68.868 -0.220 0.000 0.973 117 T HN 0.601 nan 8.240 nan 0.000 0.465 118 F N 1.221 121.117 119.950 -0.090 0.000 2.493 118 F HA 0.487 5.014 4.527 -0.000 0.000 0.329 118 F C 1.496 177.237 175.800 -0.098 0.000 1.126 118 F CA -1.178 56.776 58.000 -0.078 0.000 0.937 118 F CB 2.139 41.059 39.000 -0.133 0.000 1.146 118 F HN 0.566 nan 8.300 nan 0.000 0.442 119 K N 1.032 121.473 120.400 0.067 0.000 2.032 119 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 119 K C -0.085 176.345 176.600 -0.284 0.000 1.048 119 K CA 1.435 57.676 56.287 -0.078 0.000 0.927 119 K CB -0.044 32.475 32.500 0.033 0.000 0.712 119 K HN 0.639 nan 8.250 nan 0.000 0.441 123 V N 2.497 122.600 119.914 0.316 0.000 3.113 123 V HA 0.843 4.963 4.120 -0.000 0.000 0.316 123 V C -0.502 175.682 176.094 0.150 0.000 1.125 123 V CA -0.813 61.559 62.300 0.119 0.000 1.026 123 V CB 2.060 33.876 31.823 -0.012 0.000 1.080 123 V HN 0.845 nan 8.190 nan 0.000 0.444 128 A N 1.662 124.484 122.820 0.003 0.000 2.406 128 A HA 0.461 4.781 4.320 -0.000 0.000 0.243 128 A C 0.074 177.703 177.584 0.076 0.000 1.082 128 A CA 0.062 52.126 52.037 0.045 0.000 0.786 128 A CB 0.359 19.394 19.000 0.058 0.000 1.029 128 A HN 0.610 nan 8.150 nan 0.000 0.495 129 Q N -0.424 119.451 119.800 0.126 0.000 2.394 129 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 129 Q C -1.364 174.822 176.000 0.311 0.000 1.089 129 Q CA -0.733 55.190 55.803 0.200 0.000 0.812 129 Q CB 1.927 30.808 28.738 0.238 0.000 1.353 129 Q HN 0.750 nan 8.270 nan 0.000 0.438 130 Q N 2.819 122.735 119.800 0.193 0.000 2.309 130 Q HA 0.453 4.793 4.340 -0.000 0.000 0.264 130 Q C -2.442 173.445 176.000 -0.189 0.000 1.008 130 Q CA -1.911 53.935 55.803 0.072 0.000 0.853 130 Q CB 1.570 30.326 28.738 0.030 0.000 1.314 130 Q HN 0.333 nan 8.270 nan 0.000 0.448 131 P HA 0.094 nan 4.420 nan 0.000 0.268 131 P C -2.284 174.817 177.300 -0.332 0.000 1.205 131 P CA -0.797 61.836 63.100 -0.779 0.000 0.771 131 P CB -0.124 31.169 31.700 -0.678 0.000 0.858 132 P HA 0.155 nan 4.420 nan 0.000 0.272 132 P C -0.741 176.393 177.300 -0.276 0.000 1.223 132 P CA 0.123 63.045 63.100 -0.296 0.000 0.784 132 P CB 0.345 31.972 31.700 -0.122 0.000 0.923 133 Y N 0.008 120.318 120.300 0.015 0.000 2.374 133 Y HA 0.481 5.031 4.550 -0.000 0.000 0.322 133 Y C 1.634 177.538 175.900 0.007 0.000 1.275 133 Y CA -0.215 57.895 58.100 0.015 0.000 1.307 133 Y CB 0.953 39.426 38.460 0.022 0.000 1.282 133 Y HN 0.465 nan 8.280 nan 0.000 0.509 134 T N -1.624 113.047 114.554 0.196 0.000 2.742 134 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 134 T C -0.385 174.354 174.700 0.065 0.000 1.025 134 T CA -1.385 60.772 62.100 0.095 0.000 1.020 134 T CB 1.125 70.032 68.868 0.064 0.000 1.317 134 T HN 0.337 nan 8.240 nan 0.000 0.538 135 R N 1.276 121.795 120.500 0.031 0.000 2.486 135 R HA 0.053 4.393 4.340 -0.000 0.000 0.303 135 R C 1.175 177.481 176.300 0.010 0.000 0.958 135 R CA -0.324 55.783 56.100 0.011 0.000 1.077 135 R CB -0.225 30.076 30.300 0.003 0.000 0.921 135 R HN 0.664 nan 8.270 nan 0.000 0.406 136 L N 5.046 126.266 121.223 -0.005 0.000 2.263 136 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 136 L C 1.863 178.726 176.870 -0.013 0.000 1.111 136 L CA 1.359 56.192 54.840 -0.013 0.000 0.773 136 L CB -0.512 41.529 42.059 -0.031 0.000 0.906 136 L HN 0.690 nan 8.230 nan 0.000 0.439 137 I N -0.318 120.246 120.570 -0.011 0.000 2.335 137 I HA -0.280 3.889 4.170 -0.000 0.000 0.251 137 I C 1.903 178.017 176.117 -0.004 0.000 1.129 137 I CA 1.535 62.828 61.300 -0.012 0.000 1.402 137 I CB -0.587 37.408 38.000 -0.008 0.000 1.069 137 I HN 0.346 nan 8.210 nan 0.000 0.424 138 D N -0.246 120.157 120.400 0.005 0.000 2.178 138 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 138 D C 2.272 178.579 176.300 0.012 0.000 0.974 138 D CA 1.326 55.333 54.000 0.012 0.000 0.841 138 D CB -0.052 40.761 40.800 0.020 0.000 0.953 138 D HN 0.353 nan 8.370 nan 0.000 0.478 139 S N 0.736 116.441 115.700 0.009 0.000 2.368 139 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 139 S C 2.152 176.750 174.600 -0.004 0.000 1.029 139 S CA 0.934 59.138 58.200 0.007 0.000 0.988 139 S CB -0.094 63.109 63.200 0.004 0.000 0.838 139 S HN 0.347 nan 8.310 nan 0.000 0.462 140 A N 1.444 124.254 122.820 -0.016 0.000 2.067 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 140 A C 1.741 179.320 177.584 -0.009 0.000 1.158 140 A CA 0.837 52.859 52.037 -0.026 0.000 0.661 140 A CB -0.305 18.668 19.000 -0.044 0.000 0.801 140 A HN 0.358 nan 8.150 nan 0.000 0.452 141 R N -0.275 120.225 120.500 -0.001 0.000 2.788 141 R HA 0.137 4.477 4.340 -0.000 0.000 0.264 141 R C 0.315 176.623 176.300 0.014 0.000 1.267 141 R CA 0.568 56.673 56.100 0.008 0.000 1.213 141 R CB -0.183 30.122 30.300 0.008 0.000 1.256 141 R HN 0.715 nan 8.270 nan 0.000 0.556 142 R N -1.572 118.937 120.500 0.015 0.000 2.558 142 R HA -0.037 4.303 4.340 -0.000 0.000 0.098 142 R C -1.122 175.191 176.300 0.021 0.000 0.519 142 R CA -0.330 55.783 56.100 0.022 0.000 0.752 142 R CB -0.583 29.732 30.300 0.024 0.000 0.983 142 R HN 0.119 nan 8.270 nan 0.000 0.583 143 Q N 1.366 121.175 119.800 0.016 0.000 2.293 143 Q HA 0.582 4.922 4.340 -0.000 0.000 0.251 143 Q C -2.308 173.712 176.000 0.032 0.000 0.930 143 Q CA -1.942 53.868 55.803 0.012 0.000 0.893 143 Q CB 1.075 29.810 28.738 -0.004 0.000 1.215 143 Q HN -0.071 nan 8.270 nan 0.000 0.425 144 P HA 0.154 nan 4.420 nan 0.000 0.274 144 P C -1.196 176.154 177.300 0.083 0.000 1.246 144 P CA -0.356 62.778 63.100 0.057 0.000 0.795 144 P CB 0.641 32.371 31.700 0.049 0.000 1.006 145 E N 0.174 120.443 120.200 0.115 0.000 2.291 145 E HA 0.283 4.633 4.350 -0.000 0.000 0.276 145 E C -1.242 175.457 176.600 0.165 0.000 0.896 145 E CA -0.548 55.962 56.400 0.183 0.000 0.774 145 E CB 2.052 31.916 29.700 0.274 0.000 1.227 145 E HN 0.376 nan 8.360 nan 0.000 0.413 146 E N 2.820 123.154 120.200 0.222 0.000 2.234 146 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 146 E C -1.244 175.492 176.600 0.227 0.000 0.877 146 E CA -0.615 55.907 56.400 0.203 0.000 0.758 146 E CB 1.347 31.220 29.700 0.287 0.000 1.170 146 E HN 0.255 nan 8.360 nan 0.000 0.415 147 K N 2.701 123.127 120.400 0.044 0.000 2.221 147 K HA 0.597 4.917 4.320 -0.000 0.000 0.243 147 K C -0.369 176.157 176.600 -0.124 0.000 0.968 147 K CA -1.040 55.242 56.287 -0.009 0.000 0.846 147 K CB 1.467 33.900 32.500 -0.112 0.000 1.141 147 K HN 0.294 nan 8.250 nan 0.000 0.434 148 R N 1.009 121.426 120.500 -0.139 0.000 2.781 148 R HA 0.375 4.715 4.340 -0.000 0.000 0.269 148 R C -1.168 175.033 176.300 -0.165 0.000 1.025 148 R CA -0.859 55.093 56.100 -0.247 0.000 0.914 148 R CB 1.968 31.974 30.300 -0.490 0.000 1.236 148 R HN 0.686 nan 8.270 nan 0.000 0.465 149 Q N 0.376 120.063 119.800 -0.188 0.000 2.389 149 Q HA 0.301 4.641 4.340 -0.000 0.000 0.277 149 Q C -1.327 174.574 176.000 -0.166 0.000 1.082 149 Q CA -0.849 54.813 55.803 -0.235 0.000 0.810 149 Q CB 2.354 30.931 28.738 -0.268 0.000 1.374 149 Q HN 0.475 nan 8.270 nan 0.000 0.422 150 D N 1.487 121.792 120.400 -0.157 0.000 2.890 150 D HA -0.217 4.423 4.640 -0.000 0.000 0.226 150 D C -0.984 175.292 176.300 -0.040 0.000 1.207 150 D CA 1.095 55.042 54.000 -0.089 0.000 0.764 150 D CB -0.692 40.050 40.800 -0.097 0.000 0.948 150 D HN 0.442 nan 8.370 nan 0.000 0.404 151 I N 0.048 120.633 120.570 0.024 0.000 2.465 151 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 151 I C 0.080 176.332 176.117 0.226 0.000 1.014 151 I CA -1.124 60.233 61.300 0.094 0.000 1.093 151 I CB 1.561 39.617 38.000 0.094 0.000 1.267 151 I HN -0.036 nan 8.210 nan 0.000 0.431 152 R N 5.963 126.568 120.500 0.175 0.000 2.297 152 R HA 0.735 5.075 4.340 -0.000 0.000 0.308 152 R C -0.452 176.026 176.300 0.297 0.000 1.029 152 R CA 0.042 56.239 56.100 0.161 0.000 0.929 152 R CB 1.281 31.599 30.300 0.030 0.000 1.046 152 R HN 0.920 nan 8.270 nan 0.000 0.461 153 G N 1.335 110.382 108.800 0.412 0.000 2.348 153 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 153 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 153 G C -2.018 173.205 174.900 0.539 0.000 1.258 153 G CA -0.181 45.123 45.100 0.341 0.000 0.868 153 G HN 0.757 nan 8.290 nan 0.000 0.488 154 A N -0.509 122.401 122.820 0.150 0.000 2.422 154 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 154 A C -0.866 176.768 177.584 0.083 0.000 1.041 154 A CA -0.507 51.684 52.037 0.258 0.000 0.708 154 A CB 1.114 20.204 19.000 0.151 0.000 1.257 154 A HN 0.731 nan 8.150 nan 0.000 0.414 155 I N 2.552 123.219 120.570 0.162 0.000 2.353 155 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 155 I C -0.386 175.694 176.117 -0.061 0.000 0.992 155 I CA -0.741 60.570 61.300 0.018 0.000 1.268 155 I CB 1.781 39.679 38.000 -0.171 0.000 1.387 155 I HN 0.551 nan 8.210 nan 0.000 0.478 156 V N 2.727 122.577 119.914 -0.105 0.000 2.760 156 V HA 1.070 5.190 4.120 -0.000 0.000 0.309 156 V C -0.314 175.621 176.094 -0.265 0.000 1.077 156 V CA -0.208 61.966 62.300 -0.211 0.000 0.910 156 V CB 1.245 32.935 31.823 -0.221 0.000 1.008 156 V HN 0.935 nan 8.190 nan 0.000 0.424 157 G N 2.390 110.949 108.800 -0.401 0.000 2.490 157 G HA2 0.719 4.679 3.960 -0.000 0.000 0.308 157 G HA3 0.719 4.679 3.960 -0.000 0.000 0.308 157 G C -2.104 172.411 174.900 -0.641 0.000 1.286 157 G CA -0.619 44.203 45.100 -0.462 0.000 0.825 157 G HN 0.777 nan 8.290 nan 0.000 0.479 158 F N -0.883 119.218 119.950 0.252 0.000 2.613 158 F HA 0.739 5.266 4.527 -0.000 0.000 0.314 158 F C -0.807 175.199 175.800 0.343 0.000 1.075 158 F CA -0.887 57.321 58.000 0.346 0.000 0.945 158 F CB 2.450 41.621 39.000 0.285 0.000 1.310 158 F HN 0.475 nan 8.300 nan 0.000 0.467 159 F N 0.731 120.891 119.950 0.351 0.000 2.469 159 F HA 0.711 5.237 4.527 -0.000 0.000 0.332 159 F C -0.503 175.306 175.800 0.015 0.000 1.103 159 F CA -0.312 57.638 58.000 -0.083 0.000 0.979 159 F CB 1.534 40.311 39.000 -0.372 0.000 1.137 159 F HN 0.369 nan 8.300 nan 0.000 0.463 160 T N 7.873 121.894 114.554 -0.888 0.000 2.792 160 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 160 T C -2.698 171.408 174.700 -0.991 0.000 0.990 160 T CA -1.297 60.349 62.100 -0.756 0.000 0.960 160 T CB 1.527 70.236 68.868 -0.265 0.000 0.939 160 T HN 0.372 nan 8.240 nan 0.000 0.439 161 P HA 0.091 nan 4.420 nan 0.000 0.270 161 P C 0.881 177.907 177.300 -0.456 0.000 1.223 161 P CA -0.176 62.663 63.100 -0.436 0.000 0.785 161 P CB 1.192 32.681 31.700 -0.353 0.000 0.923 162 E N 0.618 120.527 120.200 -0.485 0.000 2.065 162 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 162 E C 1.738 177.917 176.600 -0.702 0.000 1.016 162 E CA 1.259 57.108 56.400 -0.919 0.000 0.818 162 E CB -0.349 29.080 29.700 -0.451 0.000 0.749 162 E HN 0.255 nan 8.360 nan 0.000 0.453 163 L N 0.014 121.040 121.223 -0.329 0.000 2.261 163 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 163 L C 1.469 178.113 176.870 -0.376 0.000 1.114 163 L CA 1.523 56.186 54.840 -0.295 0.000 0.777 163 L CB -0.241 41.672 42.059 -0.242 0.000 0.910 163 L HN 0.150 nan 8.230 nan 0.000 0.440 164 F N -1.744 118.023 119.950 -0.305 0.000 2.693 164 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 164 F C 0.897 176.660 175.800 -0.061 0.000 1.097 164 F CA -0.383 57.504 58.000 -0.188 0.000 1.330 164 F CB -0.441 38.384 39.000 -0.291 0.000 1.067 164 F HN 0.044 nan 8.300 nan 0.000 0.565 165 H N 0.017 119.046 119.070 -0.069 0.000 3.046 165 H HA 0.300 4.856 4.556 -0.000 0.000 0.303 165 H C 1.184 176.470 175.328 -0.069 0.000 1.002 165 H CA 0.543 56.543 56.048 -0.079 0.000 1.460 165 H CB 0.435 30.137 29.762 -0.100 0.000 1.493 165 H HN 0.483 nan 8.280 nan 0.000 0.559 166 G N 1.975 110.812 108.800 0.061 0.000 2.799 166 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.200 166 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.200 166 G C 1.156 176.060 174.900 0.006 0.000 1.206 166 G CA 0.128 45.223 45.100 -0.009 0.000 0.827 166 G HN 0.459 nan 8.290 nan 0.000 0.511 167 V N 1.738 121.693 119.914 0.069 0.000 2.358 167 V HA 0.368 4.488 4.120 -0.000 0.000 0.246 167 V C 1.925 178.144 176.094 0.207 0.000 1.047 167 V CA 2.699 65.092 62.300 0.154 0.000 1.035 167 V CB -0.492 31.505 31.823 0.289 0.000 0.658 167 V HN 1.057 nan 8.190 nan 0.000 0.452 168 G N -1.741 107.195 108.800 0.226 0.000 3.211 168 G HA2 0.497 4.457 3.960 -0.000 0.000 0.262 168 G HA3 0.497 4.457 3.960 -0.000 0.000 0.262 168 G C -0.629 174.360 174.900 0.148 0.000 1.352 168 G CA 0.144 45.407 45.100 0.271 0.000 1.004 168 G HN 0.119 nan 8.290 nan 0.000 0.559 169 S N -1.508 114.276 115.700 0.140 0.000 2.655 169 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 169 S C 0.662 175.118 174.600 -0.241 0.000 1.240 169 S CA 0.208 58.387 58.200 -0.034 0.000 0.986 169 S CB 0.757 63.947 63.200 -0.016 0.000 0.985 169 S HN 1.300 nan 8.310 nan 0.000 0.562 170 A N 1.565 124.100 122.820 -0.474 0.000 2.923 170 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 170 A C 1.038 178.230 177.584 -0.653 0.000 1.542 170 A CA 0.284 51.633 52.037 -1.146 0.000 1.225 170 A CB -1.613 16.814 19.000 -0.954 0.000 1.147 170 A HN 1.703 nan 8.150 nan 0.000 0.542 171 G N 0.847 109.294 108.800 -0.588 0.000 2.709 171 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.228 171 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.228 171 G C -0.322 174.211 174.900 -0.611 0.000 1.215 171 G CA -0.343 44.340 45.100 -0.695 0.000 1.003 171 G HN 0.603 nan 8.290 nan 0.000 0.584 172 F N 2.233 122.083 119.950 -0.167 0.000 2.396 172 F HA 0.654 5.181 4.527 0.000 0.000 0.343 172 F C 0.743 176.597 175.800 0.090 0.000 1.104 172 F CA 0.382 58.345 58.000 -0.061 0.000 1.161 172 F CB 1.405 40.121 39.000 -0.473 0.000 1.146 172 F HN 0.588 nan 8.300 nan 0.000 0.522 173 H N 5.142 124.376 119.070 0.273 0.000 3.092 173 H HA 0.569 5.125 4.556 -0.000 0.000 0.308 173 H C -1.203 174.222 175.328 0.162 0.000 1.047 173 H CA -0.781 55.403 56.048 0.225 0.000 1.466 173 H CB 0.774 30.686 29.762 0.250 0.000 1.597 173 H HN 0.659 nan 8.280 nan 0.000 0.512 174 I N 1.234 121.960 120.570 0.261 0.000 2.689 174 I HA 0.504 4.674 4.170 -0.000 0.000 0.299 174 I C -1.126 175.058 176.117 0.112 0.000 1.059 174 I CA -0.916 60.430 61.300 0.077 0.000 1.055 174 I CB 2.858 40.928 38.000 0.117 0.000 1.243 174 I HN 0.553 nan 8.210 nan 0.000 0.425 175 H N 2.789 121.788 119.070 -0.117 0.000 2.797 175 H HA 0.627 5.183 4.556 -0.000 0.000 0.362 175 H C -1.776 173.526 175.328 -0.044 0.000 1.183 175 H CA -0.691 55.304 56.048 -0.089 0.000 1.197 175 H CB 3.223 32.933 29.762 -0.086 0.000 1.835 175 H HN 0.619 nan 8.280 nan 0.000 0.567 176 F N 0.483 120.370 119.950 -0.105 0.000 2.599 176 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 176 F C -1.640 174.063 175.800 -0.161 0.000 1.076 176 F CA -0.534 57.346 58.000 -0.200 0.000 0.937 176 F CB 1.843 40.643 39.000 -0.333 0.000 1.282 176 F HN 0.579 nan 8.300 nan 0.000 0.460 177 A N 3.738 125.764 122.820 -1.324 0.000 2.456 177 A HA 0.516 4.836 4.320 -0.000 0.000 0.288 177 A C -1.696 175.108 177.584 -1.300 0.000 1.042 177 A CA -0.740 50.707 52.037 -0.984 0.000 0.738 177 A CB 0.641 19.417 19.000 -0.374 0.000 1.266 177 A HN 0.769 nan 8.150 nan 0.000 0.407 178 D N 1.349 121.172 120.400 -0.961 0.000 2.360 178 D HA 0.238 4.878 4.640 -0.000 0.000 0.242 178 D C 0.199 176.310 176.300 -0.315 0.000 1.184 178 D CA -0.184 53.553 54.000 -0.439 0.000 0.930 178 D CB 0.543 41.322 40.800 -0.035 0.000 1.161 178 D HN 0.323 nan 8.370 nan 0.000 0.447 179 D N -0.344 119.995 120.400 -0.101 0.000 2.178 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 179 D C 1.256 177.492 176.300 -0.107 0.000 0.980 179 D CA 1.107 55.073 54.000 -0.057 0.000 0.842 179 D CB -0.032 40.805 40.800 0.062 0.000 0.948 179 D HN 0.588 nan 8.370 nan 0.000 0.472 180 E N 0.255 120.386 120.200 -0.116 0.000 2.516 180 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 180 E C -0.117 176.369 176.600 -0.189 0.000 1.069 180 E CA -0.011 56.321 56.400 -0.112 0.000 0.876 180 E CB 0.167 29.818 29.700 -0.081 0.000 0.843 180 E HN 0.063 nan 8.360 nan 0.000 0.530 181 R N -0.772 119.519 120.500 -0.350 0.000 3.092 181 R HA -0.220 4.120 4.340 -0.000 0.000 0.245 181 R C -0.023 175.976 176.300 -0.501 0.000 0.881 181 R CA 0.835 56.628 56.100 -0.511 0.000 0.614 181 R CB -2.270 27.886 30.300 -0.240 0.000 1.128 181 R HN 0.342 nan 8.270 nan 0.000 0.483 182 A N -0.384 121.955 122.820 -0.801 0.000 2.699 182 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 182 A C -0.722 176.630 177.584 -0.386 0.000 1.142 182 A CA -0.077 51.723 52.037 -0.395 0.000 1.008 182 A CB 0.709 19.643 19.000 -0.110 0.000 1.232 182 A HN 0.395 nan 8.150 nan 0.000 0.574 183 Y N -0.705 119.003 120.300 -0.985 0.000 2.442 183 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 183 Y C -0.273 175.363 175.900 -0.440 0.000 1.100 183 Y CA -0.112 57.720 58.100 -0.446 0.000 1.034 183 Y CB 1.042 39.398 38.460 -0.174 0.000 1.285 183 Y HN 0.718 nan 8.280 nan 0.000 0.440 184 G N 1.495 109.853 108.800 -0.738 0.000 2.342 184 G HA2 0.637 4.597 3.960 -0.000 0.000 0.297 184 G HA3 0.637 4.597 3.960 -0.000 0.000 0.297 184 G C -0.774 173.977 174.900 -0.249 0.000 1.313 184 G CA -0.088 44.749 45.100 -0.438 0.000 0.830 184 G HN 1.761 nan 8.290 nan 0.000 0.506 185 G N -1.741 106.952 108.800 -0.180 0.000 2.350 185 G HA2 0.477 4.437 3.960 -0.000 0.000 0.276 185 G HA3 0.477 4.437 3.960 -0.000 0.000 0.276 185 G C -1.198 173.518 174.900 -0.306 0.000 1.313 185 G CA -0.017 44.939 45.100 -0.240 0.000 0.903 185 G HN 1.589 nan 8.290 nan 0.000 0.490 186 H N -0.088 118.736 119.070 -0.410 0.000 2.819 186 H HA 0.496 5.052 4.556 -0.000 0.000 0.303 186 H C 0.630 175.941 175.328 -0.028 0.000 1.058 186 H CA -0.040 55.856 56.048 -0.253 0.000 1.471 186 H CB 0.722 30.421 29.762 -0.106 0.000 1.480 186 H HN 0.373 nan 8.280 nan 0.000 0.517 187 V N 7.963 127.762 119.914 -0.192 0.000 2.572 187 V HA -0.062 4.058 4.120 -0.000 0.000 0.291 187 V C 1.159 177.252 176.094 -0.003 0.000 1.039 187 V CA 0.356 62.611 62.300 -0.076 0.000 1.055 187 V CB 0.690 32.477 31.823 -0.060 0.000 0.969 187 V HN 0.866 nan 8.190 nan 0.000 0.482 188 L N 2.259 123.482 121.223 -0.001 0.000 2.609 188 L HA 0.468 4.808 4.340 -0.000 0.000 0.230 188 L C 0.334 177.199 176.870 -0.007 0.000 1.064 188 L CA 0.403 55.214 54.840 -0.048 0.000 0.873 188 L CB 0.490 42.315 42.059 -0.389 0.000 1.139 188 L HN 0.738 nan 8.230 nan 0.000 0.490 189 D N -0.943 119.492 120.400 0.057 0.000 2.694 189 D HA 0.461 5.101 4.640 -0.000 0.000 0.260 189 D C -1.490 174.935 176.300 0.207 0.000 1.250 189 D CA -0.383 53.665 54.000 0.080 0.000 0.763 189 D CB 1.838 42.676 40.800 0.063 0.000 1.311 189 D HN -0.075 nan 8.370 nan 0.000 0.420 190 F N -0.568 119.335 119.950 -0.078 0.000 2.842 190 F HA 0.632 5.159 4.527 -0.000 0.000 0.319 190 F C -2.014 173.776 175.800 -0.017 0.000 1.159 190 F CA -0.926 57.036 58.000 -0.063 0.000 0.902 190 F CB 1.344 40.237 39.000 -0.178 0.000 1.311 190 F HN 0.259 nan 8.300 nan 0.000 0.453 191 E N 2.164 122.514 120.200 0.250 0.000 2.281 191 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 191 E C -1.481 175.305 176.600 0.310 0.000 0.893 191 E CA -1.115 55.373 56.400 0.147 0.000 0.798 191 E CB 2.310 32.091 29.700 0.134 0.000 1.245 191 E HN 1.013 nan 8.360 nan 0.000 0.410 192 V N 1.982 122.044 119.914 0.248 0.000 2.775 192 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 192 V C 0.332 176.388 176.094 -0.063 0.000 1.062 192 V CA 0.020 62.348 62.300 0.046 0.000 1.063 192 V CB 1.667 33.477 31.823 -0.022 0.000 0.994 192 V HN 0.887 nan 8.190 nan 0.000 0.483 193 D N 1.177 121.465 120.400 -0.187 0.000 2.943 193 D HA 0.090 4.730 4.640 -0.000 0.000 0.282 193 D C -0.210 175.992 176.300 -0.162 0.000 1.148 193 D CA 0.719 54.637 54.000 -0.137 0.000 1.006 193 D CB 0.783 41.501 40.800 -0.138 0.000 1.168 193 D HN 0.783 nan 8.370 nan 0.000 0.450 194 D N 0.565 120.818 120.400 -0.245 0.000 2.479 194 D HA 0.309 4.949 4.640 -0.000 0.000 0.246 194 D C -0.728 175.386 176.300 -0.309 0.000 1.336 194 D CA -0.371 53.500 54.000 -0.214 0.000 0.967 194 D CB 1.452 42.154 40.800 -0.164 0.000 1.275 194 D HN 0.053 nan 8.370 nan 0.000 0.577 195 V N 0.179 119.929 119.914 -0.274 0.000 3.160 195 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 195 V C -1.042 174.942 176.094 -0.184 0.000 1.181 195 V CA -0.742 61.377 62.300 -0.301 0.000 1.047 195 V CB 2.115 33.703 31.823 -0.392 0.000 1.068 195 V HN 0.140 nan 8.190 nan 0.000 0.441 196 V N 1.279 121.103 119.914 -0.151 0.000 2.540 196 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 196 V C -0.401 175.579 176.094 -0.190 0.000 1.035 196 V CA -0.470 61.747 62.300 -0.138 0.000 0.873 196 V CB 1.856 33.655 31.823 -0.039 0.000 0.992 196 V HN 0.814 nan 8.190 nan 0.000 0.428 197 V N 4.466 124.124 119.914 -0.427 0.000 2.435 197 V HA 0.511 4.631 4.120 -0.000 0.000 0.290 197 V C -0.208 175.680 176.094 -0.343 0.000 1.030 197 V CA -0.604 61.410 62.300 -0.476 0.000 0.881 197 V CB 1.767 33.049 31.823 -0.902 0.000 0.983 197 V HN 0.926 nan 8.190 nan 0.000 0.445 198 E N 4.492 124.669 120.200 -0.039 0.000 2.210 198 E HA 0.662 5.012 4.350 -0.000 0.000 0.266 198 E C -1.282 175.513 176.600 0.325 0.000 0.883 198 E CA -0.528 55.979 56.400 0.178 0.000 0.761 198 E CB 2.655 32.579 29.700 0.373 0.000 1.156 198 E HN 0.539 nan 8.360 nan 0.000 0.412 199 I N 2.163 122.898 120.570 0.275 0.000 2.509 199 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 199 I C -0.555 175.608 176.117 0.077 0.000 1.020 199 I CA -0.716 60.739 61.300 0.258 0.000 1.088 199 I CB 2.071 40.217 38.000 0.244 0.000 1.267 199 I HN 0.374 nan 8.210 nan 0.000 0.430 200 Q N 5.817 125.624 119.800 0.011 0.000 2.333 200 Q HA 0.367 4.707 4.340 -0.000 0.000 0.268 200 Q C -1.285 174.463 176.000 -0.419 0.000 1.007 200 Q CA -0.783 54.830 55.803 -0.318 0.000 0.810 200 Q CB 1.386 29.814 28.738 -0.518 0.000 1.264 200 Q HN 0.537 nan 8.270 nan 0.000 0.452 201 N N 4.036 122.553 118.700 -0.305 0.000 2.419 201 N HA 0.238 4.978 4.740 -0.000 0.000 0.264 201 N C -1.175 174.202 175.510 -0.221 0.000 1.031 201 N CA 0.070 53.008 53.050 -0.187 0.000 0.951 201 N CB 0.540 38.994 38.487 -0.054 0.000 1.101 201 N HN 0.376 nan 8.380 nan 0.000 0.488 202 F N 0.639 120.679 119.950 0.149 0.000 2.394 202 F HA 0.161 4.688 4.527 -0.000 0.000 0.340 202 F C 1.889 177.755 175.800 0.109 0.000 1.105 202 F CA -0.637 57.441 58.000 0.131 0.000 1.124 202 F CB 1.343 40.441 39.000 0.163 0.000 1.145 202 F HN 0.533 nan 8.300 nan 0.000 0.505 203 E N 0.406 120.778 120.200 0.287 0.000 2.389 203 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 203 E C -0.361 176.343 176.600 0.173 0.000 0.978 203 E CA 0.435 56.945 56.400 0.183 0.000 0.912 203 E CB 0.543 30.317 29.700 0.124 0.000 0.907 203 E HN 0.638 nan 8.360 nan 0.000 0.494 204 T N 0.236 114.900 114.554 0.184 0.000 2.886 204 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 204 T C -1.662 173.061 174.700 0.039 0.000 1.012 204 T CA -0.559 61.607 62.100 0.109 0.000 0.982 204 T CB 1.344 70.254 68.868 0.069 0.000 1.018 204 T HN 0.087 nan 8.240 nan 0.000 0.451 205 F N 3.350 123.181 119.950 -0.197 0.000 2.382 205 F HA 0.462 4.989 4.527 -0.000 0.000 0.361 205 F C -0.022 175.593 175.800 -0.308 0.000 1.109 205 F CA -0.901 56.838 58.000 -0.434 0.000 1.031 205 F CB 1.229 39.871 39.000 -0.596 0.000 1.234 205 F HN 0.451 nan 8.300 nan 0.000 0.445 206 Q N 5.113 124.456 119.800 -0.762 0.000 2.390 206 Q HA 0.241 4.581 4.340 -0.000 0.000 0.249 206 Q C -1.044 174.325 176.000 -1.052 0.000 0.996 206 Q CA -0.754 54.661 55.803 -0.646 0.000 0.899 206 Q CB 1.010 29.562 28.738 -0.311 0.000 1.216 206 Q HN 0.694 nan 8.270 nan 0.000 0.465 207 Q N 3.468 122.712 119.800 -0.927 0.000 2.340 207 Q HA 0.162 4.502 4.340 -0.000 0.000 0.259 207 Q C -1.667 173.902 176.000 -0.720 0.000 0.964 207 Q CA -0.317 54.913 55.803 -0.954 0.000 0.900 207 Q CB 0.836 29.128 28.738 -0.742 0.000 1.228 207 Q HN 0.655 nan 8.270 nan 0.000 0.449 208 H N 4.139 122.668 119.070 -0.901 0.000 2.479 208 H HA 0.441 4.996 4.556 -0.000 0.000 0.335 208 H C -1.201 173.689 175.328 -0.730 0.000 1.142 208 H CA -0.521 55.183 56.048 -0.574 0.000 1.234 208 H CB 0.650 30.187 29.762 -0.375 0.000 1.503 208 H HN 0.577 nan 8.280 nan 0.000 0.510 209 F N 3.379 122.832 119.950 -0.829 0.000 2.546 209 F HA 0.283 4.810 4.527 -0.000 0.000 0.320 209 F C -1.819 173.553 175.800 -0.713 0.000 1.076 209 F CA -2.333 55.255 58.000 -0.686 0.000 0.928 209 F CB 2.022 40.825 39.000 -0.328 0.000 1.189 209 F HN 0.416 nan 8.300 nan 0.000 0.465 210 P HA 0.065 nan 4.420 nan 0.000 0.231 210 P C 0.727 178.054 177.300 0.045 0.000 1.811 210 P CA 0.036 63.059 63.100 -0.129 0.000 1.051 210 P CB 0.252 31.850 31.700 -0.170 0.000 1.951 211 V N -1.107 118.848 119.914 0.068 0.000 2.982 211 V HA -0.121 3.999 4.120 -0.000 0.000 0.265 211 V C 1.242 177.409 176.094 0.122 0.000 1.122 211 V CA 1.343 63.718 62.300 0.124 0.000 1.143 211 V CB -1.305 30.567 31.823 0.082 0.000 0.726 211 V HN 0.209 nan 8.190 nan 0.000 0.507 212 N N 0.881 119.651 118.700 0.117 0.000 2.236 212 N HA 0.066 4.806 4.740 -0.000 0.000 0.196 212 N C 0.396 175.974 175.510 0.113 0.000 1.114 212 N CA 0.136 53.248 53.050 0.104 0.000 0.859 212 N CB -0.089 38.455 38.487 0.094 0.000 0.982 212 N HN 0.575 nan 8.380 nan 0.000 0.493 213 N N 2.025 120.814 118.700 0.147 0.000 2.521 213 N HA 0.040 4.780 4.740 -0.000 0.000 0.236 213 N C 0.612 176.223 175.510 0.169 0.000 1.067 213 N CA 0.107 53.252 53.050 0.159 0.000 0.939 213 N CB 0.878 39.472 38.487 0.178 0.000 1.201 213 N HN 0.115 nan 8.380 nan 0.000 0.511 214 E N 1.390 121.658 120.200 0.114 0.000 2.108 214 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 214 E C 1.137 177.787 176.600 0.083 0.000 1.022 214 E CA 1.935 58.384 56.400 0.083 0.000 0.823 214 E CB 0.075 29.810 29.700 0.058 0.000 0.744 214 E HN 0.620 nan 8.360 nan 0.000 0.456 215 T N 1.096 115.714 114.554 0.107 0.000 2.607 215 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 215 T C 1.545 176.310 174.700 0.108 0.000 1.049 215 T CA 1.564 63.725 62.100 0.102 0.000 1.162 215 T CB -0.608 68.340 68.868 0.135 0.000 0.863 215 T HN 0.193 nan 8.240 nan 0.000 0.424 216 F N 1.939 121.911 119.950 0.037 0.000 2.120 216 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 216 F C 2.255 178.064 175.800 0.014 0.000 1.095 216 F CA 0.877 58.895 58.000 0.030 0.000 1.249 216 F CB -0.732 38.293 39.000 0.042 0.000 0.995 216 F HN -0.073 nan 8.300 nan 0.000 0.480 217 V N 0.599 120.503 119.914 -0.015 0.000 2.255 217 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 217 V C 2.219 178.214 176.094 -0.166 0.000 1.051 217 V CA 2.512 64.742 62.300 -0.116 0.000 1.018 217 V CB -0.681 31.154 31.823 0.019 0.000 0.641 217 V HN 0.297 nan 8.190 nan 0.000 0.445 218 K N 0.069 120.414 120.400 -0.092 0.000 2.426 218 K HA 0.303 4.623 4.320 -0.000 0.000 0.193 218 K C 0.866 177.406 176.600 -0.100 0.000 1.028 218 K CA 0.377 56.615 56.287 -0.082 0.000 1.047 218 K CB 0.087 32.564 32.500 -0.038 0.000 0.821 218 K HN 0.454 nan 8.250 nan 0.000 0.513 219 A N 2.376 125.120 122.820 -0.127 0.000 2.483 219 A HA 0.008 4.328 4.320 -0.000 0.000 0.238 219 A C -0.059 177.436 177.584 -0.149 0.000 1.070 219 A CA 0.146 52.113 52.037 -0.118 0.000 0.770 219 A CB 0.147 19.087 19.000 -0.100 0.000 1.008 219 A HN 0.146 nan 8.150 nan 0.000 0.497 220 K N 3.750 124.080 120.400 -0.115 0.000 2.360 220 K HA 0.394 4.714 4.320 -0.000 0.000 0.235 220 K C -0.886 175.627 176.600 -0.146 0.000 1.077 220 K CA -0.266 55.952 56.287 -0.115 0.000 1.035 220 K CB -0.115 32.336 32.500 -0.082 0.000 1.623 220 K HN 0.680 nan 8.250 nan 0.000 0.462 221 I N 2.536 122.983 120.570 -0.204 0.000 2.598 221 I HA -0.042 4.128 4.170 -0.000 0.000 0.284 221 I C 0.263 176.102 176.117 -0.464 0.000 1.140 221 I CA 0.035 61.119 61.300 -0.359 0.000 1.420 221 I CB 0.343 38.059 38.000 -0.473 0.000 1.387 221 I HN 0.536 nan 8.210 nan 0.000 0.553 222 D N 5.578 125.724 120.400 -0.423 0.000 2.280 222 D HA 0.232 4.872 4.640 -0.000 0.000 0.236 222 D C -0.298 175.781 176.300 -0.369 0.000 1.082 222 D CA -0.251 53.573 54.000 -0.293 0.000 0.834 222 D CB 0.703 41.418 40.800 -0.142 0.000 1.100 222 D HN 0.329 nan 8.370 nan 0.000 0.486 223 Y N 2.017 122.312 120.300 -0.009 0.000 2.507 223 Y HA 0.204 4.754 4.550 -0.000 0.000 0.254 223 Y C 0.972 176.866 175.900 -0.010 0.000 1.171 223 Y CA -0.478 57.617 58.100 -0.009 0.000 1.238 223 Y CB -0.017 38.438 38.460 -0.008 0.000 1.148 223 Y HN 0.278 nan 8.280 nan 0.000 0.525 224 K N 1.877 122.332 120.400 0.091 0.000 2.466 224 K HA -0.115 4.204 4.320 -0.000 0.000 0.278 224 K C -0.052 176.575 176.600 0.046 0.000 1.048 224 K CA 0.869 57.190 56.287 0.057 0.000 1.088 224 K CB 0.016 32.531 32.500 0.025 0.000 0.884 224 K HN 0.360 nan 8.250 nan 0.000 0.478 225 D N 1.702 122.127 120.400 0.042 0.000 3.079 225 D HA -0.203 4.437 4.640 -0.000 0.000 0.214 225 D C 0.858 177.178 176.300 0.033 0.000 1.145 225 D CA 0.897 54.915 54.000 0.029 0.000 0.958 225 D CB -1.230 39.581 40.800 0.018 0.000 1.117 225 D HN 0.426 nan 8.370 nan 0.000 0.416 226 V N 0.423 120.372 119.914 0.059 0.000 2.392 226 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 226 V C 2.509 178.619 176.094 0.027 0.000 1.059 226 V CA 2.936 65.273 62.300 0.062 0.000 1.051 226 V CB -0.245 31.663 31.823 0.141 0.000 0.658 226 V HN 0.444 nan 8.190 nan 0.000 0.455 227 A N -0.378 122.454 122.820 0.020 0.000 1.908 227 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 227 A C 1.972 179.552 177.584 -0.007 0.000 1.181 227 A CA 2.076 54.114 52.037 0.002 0.000 0.627 227 A CB -0.548 18.456 19.000 0.007 0.000 0.818 227 A HN 0.622 nan 8.150 nan 0.000 0.445 228 E N 0.108 120.309 120.200 0.001 0.000 2.158 228 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 228 E C 1.824 178.420 176.600 -0.006 0.000 0.982 228 E CA 1.105 57.504 56.400 -0.002 0.000 0.823 228 E CB -0.240 29.463 29.700 0.004 0.000 0.766 228 E HN 0.752 nan 8.360 nan 0.000 0.468 229 E N 0.025 120.222 120.200 -0.005 0.000 2.274 229 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 229 E C 1.705 178.290 176.600 -0.025 0.000 0.996 229 E CA 0.503 56.897 56.400 -0.011 0.000 0.840 229 E CB -0.002 29.695 29.700 -0.005 0.000 0.772 229 E HN 0.327 nan 8.360 nan 0.000 0.491 230 I N 0.512 121.062 120.570 -0.032 0.000 2.584 230 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 230 I C 2.164 178.250 176.117 -0.053 0.000 1.145 230 I CA 0.563 61.830 61.300 -0.055 0.000 1.462 230 I CB -0.064 37.894 38.000 -0.071 0.000 1.102 230 I HN -0.021 nan 8.210 nan 0.000 0.433 231 R N 0.636 121.113 120.500 -0.038 0.000 2.148 231 R HA -0.168 4.172 4.340 -0.000 0.000 0.227 231 R C 2.089 178.383 176.300 -0.011 0.000 1.103 231 R CA 1.235 57.320 56.100 -0.025 0.000 0.983 231 R CB -0.164 30.127 30.300 -0.015 0.000 0.874 231 R HN 0.460 nan 8.270 nan 0.000 0.451 232 E N 0.550 120.741 120.200 -0.014 0.000 2.057 232 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 232 E C 1.848 178.436 176.600 -0.021 0.000 0.969 232 E CA 0.730 57.124 56.400 -0.009 0.000 0.812 232 E CB 0.041 29.737 29.700 -0.007 0.000 0.777 232 E HN 0.258 nan 8.360 nan 0.000 0.455 233 A N 1.222 124.019 122.820 -0.038 0.000 1.850 233 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 233 A C 0.539 178.059 177.584 -0.107 0.000 1.208 233 A CA 1.303 53.302 52.037 -0.064 0.000 0.609 233 A CB -0.655 18.308 19.000 -0.061 0.000 0.860 233 A HN 0.597 nan 8.150 nan 0.000 0.448 234 E N 0.000 120.138 120.200 -0.103 0.000 2.725 234 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 234 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 234 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440