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 2a6p_1_B DATA FIRST_RESID 4 DATA SEQUENCE RNHRLLLLRH GETAWSTLGR HTGGTEVELT DTGRTQAELA GQLLGELELD DATA SEQUENCE DPIVICSPRR RTLDTAKLAG LTVNEVTGLL AEWDYGSYEG LTTPQIRESE DATA SEQUENCE PDWLVWTHGC PAGESVAQVN DRADSAVALA LEHMSSRDVL FVSHGHFSRA DATA SEQUENCE VITRWVQLPL AEGSRFAMPT ASIGICGFEH GVRQLAVLGL TGH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.171 176.300 -0.215 0.000 0.893 4 R CA 0.000 55.849 56.100 -0.418 0.000 0.921 4 R CB 0.000 30.137 30.300 -0.272 0.000 0.687 5 N N -0.596 118.025 118.700 -0.132 0.000 2.235 5 N HA 0.170 4.890 4.740 -0.033 0.000 0.209 5 N C -0.581 174.704 175.510 -0.374 0.000 1.122 5 N CA -0.043 52.876 53.050 -0.219 0.000 0.845 5 N CB 0.441 38.772 38.487 -0.260 0.000 1.004 5 N HN 0.289 nan 8.380 nan 0.000 0.499 6 H N -0.228 118.870 119.070 0.047 0.000 2.754 6 H HA 0.564 5.100 4.556 -0.033 0.000 0.352 6 H C -0.280 175.107 175.328 0.098 0.000 1.213 6 H CA -0.634 55.451 56.048 0.061 0.000 1.244 6 H CB 1.304 31.098 29.762 0.053 0.000 1.843 6 H HN -0.126 nan 8.280 nan 0.000 0.587 7 R N 0.341 120.934 120.500 0.155 0.000 2.854 7 R HA 0.459 4.779 4.340 -0.033 0.000 0.271 7 R C -1.556 174.649 176.300 -0.159 0.000 0.994 7 R CA -1.213 54.878 56.100 -0.015 0.000 0.945 7 R CB 2.061 32.325 30.300 -0.061 0.000 1.194 7 R HN 0.272 nan 8.270 nan 0.000 0.476 8 L N 2.979 123.961 121.223 -0.401 0.000 2.294 8 L HA 0.446 4.766 4.340 -0.033 0.000 0.283 8 L C -1.379 175.204 176.870 -0.479 0.000 1.015 8 L CA -0.174 54.338 54.840 -0.546 0.000 0.831 8 L CB 0.932 42.457 42.059 -0.891 0.000 1.217 8 L HN 0.423 nan 8.230 nan 0.000 0.420 9 L N 5.480 126.494 121.223 -0.348 0.000 2.334 9 L HA 0.585 4.905 4.340 -0.033 0.000 0.275 9 L C -0.947 175.800 176.870 -0.205 0.000 1.036 9 L CA -0.909 53.786 54.840 -0.240 0.000 0.807 9 L CB 1.662 43.636 42.059 -0.142 0.000 1.231 9 L HN 0.479 nan 8.230 nan 0.000 0.438 10 L N 3.258 124.409 121.223 -0.121 0.000 2.386 10 L HA 0.555 4.876 4.340 -0.033 0.000 0.271 10 L C -0.756 176.121 176.870 0.012 0.000 0.993 10 L CA -0.264 54.571 54.840 -0.009 0.000 0.819 10 L CB 2.088 44.153 42.059 0.010 0.000 1.294 10 L HN 0.340 nan 8.230 nan 0.000 0.414 11 L N 3.286 124.539 121.223 0.051 0.000 2.349 11 L HA 0.605 4.925 4.340 -0.033 0.000 0.278 11 L C -0.281 176.600 176.870 0.019 0.000 0.996 11 L CA -0.302 54.556 54.840 0.030 0.000 0.825 11 L CB 1.385 43.460 42.059 0.028 0.000 1.243 11 L HN 0.638 nan 8.230 nan 0.000 0.412 12 R N 2.362 122.854 120.500 -0.014 0.000 2.490 12 R HA 0.340 4.660 4.340 -0.033 0.000 0.278 12 R C -0.518 175.701 176.300 -0.136 0.000 1.069 12 R CA -0.464 55.573 56.100 -0.105 0.000 1.080 12 R CB 0.527 30.753 30.300 -0.123 0.000 1.030 12 R HN 0.891 nan 8.270 nan 0.000 0.491 13 H N 1.088 120.118 119.070 -0.067 0.000 2.745 13 H HA 0.308 4.843 4.556 -0.034 0.000 0.373 13 H C 0.563 175.869 175.328 -0.036 0.000 1.226 13 H CA -0.152 55.855 56.048 -0.068 0.000 1.435 13 H CB 0.242 29.936 29.762 -0.113 0.000 1.461 13 H HN 0.731 nan 8.280 nan 0.000 0.616 14 G N -0.233 108.667 108.800 0.166 0.000 2.683 14 G HA2 0.062 4.002 3.960 -0.033 0.000 0.260 14 G HA3 0.062 4.002 3.960 -0.033 0.000 0.260 14 G C -0.418 174.590 174.900 0.180 0.000 1.238 14 G CA -0.460 44.687 45.100 0.079 0.000 0.934 14 G HN 0.936 nan 8.290 nan 0.000 0.534 15 E N -1.130 119.107 120.200 0.062 0.000 2.398 15 E HA 0.322 4.652 4.350 -0.033 0.000 0.263 15 E C 0.293 176.946 176.600 0.089 0.000 1.046 15 E CA 0.108 56.556 56.400 0.080 0.000 0.908 15 E CB 0.420 30.137 29.700 0.028 0.000 0.963 15 E HN 0.542 nan 8.360 nan 0.000 0.431 16 T N -0.144 114.476 114.554 0.110 0.000 2.864 16 T HA 0.573 4.904 4.350 -0.033 0.000 0.289 16 T C 0.810 175.585 174.700 0.125 0.000 1.082 16 T CA -0.271 61.878 62.100 0.083 0.000 1.009 16 T CB 1.331 70.229 68.868 0.050 0.000 1.234 16 T HN 0.425 nan 8.240 nan 0.000 0.526 17 A N -0.554 122.352 122.820 0.143 0.000 2.019 17 A HA 0.051 4.351 4.320 -0.033 0.000 0.219 17 A C 1.685 179.452 177.584 0.305 0.000 1.164 17 A CA 1.021 53.178 52.037 0.200 0.000 0.644 17 A CB -1.100 18.032 19.000 0.219 0.000 0.805 17 A HN 0.854 nan 8.150 nan 0.000 0.449 18 W N 0.537 121.842 121.300 0.009 0.000 2.481 18 W HA -0.038 4.616 4.660 -0.009 0.000 0.293 18 W C 2.955 179.471 176.519 -0.005 0.000 1.201 18 W CA 1.179 58.525 57.345 0.001 0.000 1.328 18 W CB -0.988 28.476 29.460 0.006 0.000 1.112 18 W HN 0.466 nan 8.180 nan 0.000 0.546 19 S N -0.262 115.587 115.700 0.249 0.000 2.368 19 S HA -0.227 4.223 4.470 -0.033 0.000 0.225 19 S C 1.858 176.504 174.600 0.077 0.000 1.030 19 S CA 2.129 60.412 58.200 0.138 0.000 0.999 19 S CB -1.485 61.803 63.200 0.148 0.000 0.844 19 S HN 0.317 nan 8.310 nan 0.000 0.459 20 T N 0.628 115.232 114.554 0.083 0.000 2.849 20 T HA 0.081 4.412 4.350 -0.033 0.000 0.270 20 T C 1.610 176.325 174.700 0.025 0.000 1.066 20 T CA 1.154 63.284 62.100 0.051 0.000 1.130 20 T CB -0.702 68.198 68.868 0.052 0.000 0.864 20 T HN 0.443 nan 8.240 nan 0.000 0.481 21 L N 0.378 121.610 121.223 0.015 0.000 2.592 21 L HA 0.383 4.703 4.340 -0.033 0.000 0.227 21 L C 1.998 178.839 176.870 -0.049 0.000 1.127 21 L CA 0.335 55.156 54.840 -0.031 0.000 0.884 21 L CB -0.401 41.612 42.059 -0.077 0.000 1.065 21 L HN 0.589 nan 8.230 nan 0.000 0.457 22 G N 1.046 109.825 108.800 -0.034 0.000 2.143 22 G HA2 -0.291 3.650 3.960 -0.033 0.000 0.248 22 G HA3 -0.291 3.650 3.960 -0.033 0.000 0.248 22 G C 0.254 175.086 174.900 -0.113 0.000 0.991 22 G CA -0.151 44.911 45.100 -0.064 0.000 0.689 22 G HN 0.376 nan 8.290 nan 0.000 0.522 23 R N -0.154 120.285 120.500 -0.101 0.000 2.390 23 R HA 0.431 4.751 4.340 -0.033 0.000 0.291 23 R C -0.237 176.016 176.300 -0.077 0.000 1.070 23 R CA -0.626 55.399 56.100 -0.124 0.000 1.014 23 R CB 0.397 30.515 30.300 -0.303 0.000 1.007 23 R HN 0.435 nan 8.270 nan 0.000 0.466 24 H N 0.835 119.793 119.070 -0.186 0.000 2.878 24 H HA 0.113 4.647 4.556 -0.037 0.000 0.290 24 H C -0.315 174.968 175.328 -0.076 0.000 1.065 24 H CA 0.464 56.270 56.048 -0.403 0.000 1.477 24 H CB 0.801 29.966 29.762 -0.996 0.000 1.484 24 H HN 0.392 nan 8.280 nan 0.000 0.504 25 T N 2.994 117.686 114.554 0.230 0.000 2.772 25 T HA 0.411 4.741 4.350 -0.033 0.000 0.288 25 T C 1.129 176.101 174.700 0.452 0.000 0.994 25 T CA -0.502 61.828 62.100 0.382 0.000 0.951 25 T CB 1.547 70.560 68.868 0.240 0.000 0.933 25 T HN 0.806 nan 8.240 nan 0.000 0.447 26 G N 1.930 110.998 108.800 0.447 0.000 2.754 26 G HA2 0.433 4.373 3.960 -0.033 0.000 0.210 26 G HA3 0.433 4.373 3.960 -0.033 0.000 0.210 26 G C 1.478 176.400 174.900 0.036 0.000 2.092 26 G CA 0.171 45.424 45.100 0.254 0.000 0.766 26 G HN 0.736 nan 8.290 nan 0.000 0.745 27 G N 0.010 108.831 108.800 0.036 0.000 2.534 27 G HA2 0.162 4.102 3.960 -0.033 0.000 0.217 27 G HA3 0.162 4.102 3.960 -0.033 0.000 0.217 27 G C 0.772 175.643 174.900 -0.050 0.000 1.128 27 G CA 0.924 46.010 45.100 -0.023 0.000 0.784 27 G HN 0.447 nan 8.290 nan 0.000 0.542 28 T N 2.222 116.740 114.554 -0.059 0.000 2.902 28 T HA 0.135 4.465 4.350 -0.033 0.000 0.301 28 T C 0.018 174.568 174.700 -0.250 0.000 1.012 28 T CA 0.234 62.227 62.100 -0.179 0.000 1.151 28 T CB 1.001 69.661 68.868 -0.347 0.000 0.946 28 T HN 0.098 nan 8.240 nan 0.000 0.542 29 E N 3.454 123.522 120.200 -0.220 0.000 1.861 29 E HA 0.219 4.549 4.350 -0.033 0.000 0.263 29 E C -0.294 176.142 176.600 -0.273 0.000 1.137 29 E CA -0.132 56.147 56.400 -0.202 0.000 0.944 29 E CB 0.364 29.987 29.700 -0.129 0.000 1.092 29 E HN 0.304 nan 8.360 nan 0.000 0.420 30 V N 2.769 122.469 119.914 -0.357 0.000 2.617 30 V HA 0.140 4.240 4.120 -0.033 0.000 0.298 30 V C 0.732 176.687 176.094 -0.233 0.000 1.048 30 V CA -0.715 61.351 62.300 -0.389 0.000 0.964 30 V CB 1.828 33.294 31.823 -0.596 0.000 1.004 30 V HN 0.395 nan 8.190 nan 0.000 0.466 31 E N 2.541 122.643 120.200 -0.164 0.000 2.318 31 E HA 0.447 4.778 4.350 -0.033 0.000 0.265 31 E C -0.488 176.064 176.600 -0.081 0.000 1.069 31 E CA -0.540 55.795 56.400 -0.108 0.000 0.893 31 E CB 1.564 31.222 29.700 -0.071 0.000 1.076 31 E HN 0.440 nan 8.360 nan 0.000 0.414 32 L N 1.440 122.625 121.223 -0.064 0.000 2.417 32 L HA 0.121 4.441 4.340 -0.033 0.000 0.268 32 L C 1.178 178.039 176.870 -0.015 0.000 1.158 32 L CA -0.246 54.575 54.840 -0.032 0.000 0.819 32 L CB 0.432 42.475 42.059 -0.026 0.000 1.112 32 L HN 0.607 nan 8.230 nan 0.000 0.458 33 T N -2.738 111.817 114.554 0.002 0.000 2.788 33 T HA 0.090 4.420 4.350 -0.033 0.000 0.280 33 T C 0.766 175.465 174.700 -0.003 0.000 0.984 33 T CA -0.824 61.280 62.100 0.006 0.000 0.972 33 T CB 1.002 69.881 68.868 0.018 0.000 1.039 33 T HN 0.498 nan 8.240 nan 0.000 0.530 34 D N 0.500 120.900 120.400 -0.001 0.000 2.178 34 D HA -0.072 4.548 4.640 -0.033 0.000 0.201 34 D C 2.095 178.389 176.300 -0.010 0.000 0.980 34 D CA 1.349 55.346 54.000 -0.004 0.000 0.842 34 D CB -0.399 40.401 40.800 -0.000 0.000 0.948 34 D HN 0.649 nan 8.370 nan 0.000 0.472 35 T N -0.089 114.460 114.554 -0.009 0.000 2.867 35 T HA -0.050 4.280 4.350 -0.033 0.000 0.268 35 T C 1.963 176.635 174.700 -0.046 0.000 1.057 35 T CA 1.207 63.295 62.100 -0.021 0.000 1.136 35 T CB -0.347 68.515 68.868 -0.010 0.000 0.874 35 T HN 0.225 nan 8.240 nan 0.000 0.466 36 G N 1.722 110.505 108.800 -0.030 0.000 2.402 36 G HA2 -0.184 3.757 3.960 -0.033 0.000 0.216 36 G HA3 -0.184 3.757 3.960 -0.033 0.000 0.216 36 G C 1.723 176.600 174.900 -0.038 0.000 1.162 36 G CA 0.173 45.254 45.100 -0.032 0.000 0.777 36 G HN 0.409 nan 8.290 nan 0.000 0.539 37 R N -0.082 120.403 120.500 -0.026 0.000 2.081 37 R HA -0.048 4.272 4.340 -0.033 0.000 0.235 37 R C 2.740 179.024 176.300 -0.027 0.000 1.131 37 R CA 1.658 57.745 56.100 -0.022 0.000 0.960 37 R CB -0.868 29.423 30.300 -0.015 0.000 0.856 37 R HN 0.274 nan 8.270 nan 0.000 0.436 38 T N 1.325 115.860 114.554 -0.032 0.000 2.777 38 T HA -0.156 4.174 4.350 -0.033 0.000 0.266 38 T C 1.860 176.530 174.700 -0.051 0.000 1.040 38 T CA 1.148 63.231 62.100 -0.028 0.000 1.141 38 T CB -0.107 68.749 68.868 -0.020 0.000 0.868 38 T HN 0.325 nan 8.240 nan 0.000 0.444 39 Q N 0.581 120.309 119.800 -0.120 0.000 2.061 39 Q HA -0.098 4.222 4.340 -0.033 0.000 0.204 39 Q C 2.763 178.705 176.000 -0.096 0.000 0.984 39 Q CA 1.575 57.237 55.803 -0.235 0.000 0.846 39 Q CB -0.368 28.121 28.738 -0.415 0.000 0.902 39 Q HN 0.570 nan 8.270 nan 0.000 0.421 40 A N 1.137 123.922 122.820 -0.058 0.000 1.883 40 A HA -0.268 4.032 4.320 -0.033 0.000 0.217 40 A C 1.825 179.408 177.584 -0.002 0.000 1.186 40 A CA 1.785 53.812 52.037 -0.017 0.000 0.624 40 A CB -0.544 18.451 19.000 -0.009 0.000 0.822 40 A HN 0.382 nan 8.150 nan 0.000 0.444 41 E N -0.258 119.939 120.200 -0.006 0.000 2.085 41 E HA -0.168 4.163 4.350 -0.033 0.000 0.194 41 E C 1.938 178.547 176.600 0.016 0.000 0.994 41 E CA 1.296 57.699 56.400 0.004 0.000 0.801 41 E CB -0.304 29.397 29.700 0.002 0.000 0.743 41 E HN 0.641 nan 8.360 nan 0.000 0.453 42 L N 0.358 121.596 121.223 0.025 0.000 2.141 42 L HA -0.125 4.195 4.340 -0.033 0.000 0.209 42 L C 2.537 179.441 176.870 0.056 0.000 1.094 42 L CA 0.731 55.600 54.840 0.049 0.000 0.763 42 L CB -0.407 41.705 42.059 0.088 0.000 0.908 42 L HN 0.148 nan 8.230 nan 0.000 0.437 43 A N 0.462 123.316 122.820 0.057 0.000 1.902 43 A HA -0.116 4.184 4.320 -0.033 0.000 0.217 43 A C 2.405 180.007 177.584 0.030 0.000 1.181 43 A CA 1.683 53.752 52.037 0.053 0.000 0.623 43 A CB -1.214 17.816 19.000 0.049 0.000 0.818 43 A HN 0.421 nan 8.150 nan 0.000 0.443 44 G N -1.161 107.652 108.800 0.021 0.000 2.432 44 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.219 44 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.219 44 G C 1.593 176.501 174.900 0.013 0.000 1.135 44 G CA 1.026 46.135 45.100 0.014 0.000 0.767 44 G HN 0.614 nan 8.290 nan 0.000 0.550 45 Q N -0.849 118.961 119.800 0.017 0.000 2.084 45 Q HA -0.051 4.269 4.340 -0.033 0.000 0.202 45 Q C 2.426 178.433 176.000 0.013 0.000 0.978 45 Q CA 1.035 56.847 55.803 0.015 0.000 0.844 45 Q CB -0.183 28.567 28.738 0.019 0.000 0.898 45 Q HN 0.416 nan 8.270 nan 0.000 0.426 46 L N 0.153 121.386 121.223 0.017 0.000 2.093 46 L HA -0.138 4.182 4.340 -0.033 0.000 0.208 46 L C 1.825 178.697 176.870 0.004 0.000 1.085 46 L CA 1.347 56.194 54.840 0.011 0.000 0.755 46 L CB -0.529 41.540 42.059 0.017 0.000 0.904 46 L HN 0.255 nan 8.230 nan 0.000 0.435 47 L N 0.032 121.258 121.223 0.005 0.000 2.131 47 L HA -0.038 4.282 4.340 -0.033 0.000 0.210 47 L C 2.564 179.433 176.870 -0.001 0.000 1.092 47 L CA 1.701 56.541 54.840 -0.001 0.000 0.759 47 L CB -2.198 39.862 42.059 0.000 0.000 0.903 47 L HN 0.410 nan 8.230 nan 0.000 0.435 48 G N 0.114 108.915 108.800 0.002 0.000 2.442 48 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.219 48 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.219 48 G C 1.169 176.069 174.900 -0.000 0.000 1.141 48 G CA 0.746 45.847 45.100 0.002 0.000 0.763 48 G HN 0.654 nan 8.290 nan 0.000 0.554 49 E N 0.098 120.297 120.200 -0.001 0.000 2.419 49 E HA 0.262 4.592 4.350 -0.033 0.000 0.190 49 E C 1.477 178.073 176.600 -0.006 0.000 1.040 49 E CA -0.278 56.120 56.400 -0.003 0.000 0.900 49 E CB -0.045 29.654 29.700 -0.003 0.000 1.054 49 E HN 0.389 nan 8.360 nan 0.000 0.462 50 L N 1.061 122.279 121.223 -0.007 0.000 2.592 50 L HA 0.109 4.429 4.340 -0.033 0.000 0.227 50 L C -0.011 176.853 176.870 -0.010 0.000 1.127 50 L CA 0.008 54.841 54.840 -0.012 0.000 0.884 50 L CB -0.342 41.707 42.059 -0.017 0.000 1.065 50 L HN 0.149 nan 8.230 nan 0.000 0.457 51 E N 1.629 121.826 120.200 -0.005 0.000 2.246 51 E HA -0.211 4.119 4.350 -0.033 0.000 0.173 51 E C -0.541 176.061 176.600 0.003 0.000 1.532 51 E CA 0.118 56.517 56.400 -0.001 0.000 0.672 51 E CB -1.212 28.486 29.700 -0.004 0.000 1.078 51 E HN 0.431 nan 8.360 nan 0.000 0.338 52 L N 0.971 122.198 121.223 0.006 0.000 2.371 52 L HA 0.259 4.579 4.340 -0.033 0.000 0.272 52 L C 0.646 177.536 176.870 0.033 0.000 1.124 52 L CA -0.467 54.383 54.840 0.017 0.000 0.816 52 L CB 0.566 42.627 42.059 0.005 0.000 1.129 52 L HN 0.117 nan 8.230 nan 0.000 0.448 53 D N 2.255 122.696 120.400 0.070 0.000 2.393 53 D HA 0.046 4.666 4.640 -0.033 0.000 0.232 53 D C 0.147 176.480 176.300 0.056 0.000 1.192 53 D CA -0.158 53.898 54.000 0.093 0.000 0.882 53 D CB 0.315 41.240 40.800 0.208 0.000 1.038 53 D HN 0.511 nan 8.370 nan 0.000 0.499 54 D N 3.354 123.772 120.400 0.030 0.000 2.779 54 D HA -0.159 4.461 4.640 -0.033 0.000 0.223 54 D C -2.162 174.133 176.300 -0.009 0.000 1.227 54 D CA -0.083 53.922 54.000 0.010 0.000 0.653 54 D CB -0.247 40.560 40.800 0.010 0.000 0.973 54 D HN 0.290 nan 8.370 nan 0.000 0.402 55 P HA 0.083 nan 4.420 nan 0.000 0.265 55 P C 0.124 177.400 177.300 -0.040 0.000 1.193 55 P CA -0.086 62.999 63.100 -0.025 0.000 0.765 55 P CB 0.595 32.285 31.700 -0.017 0.000 0.823 56 I N 3.800 124.329 120.570 -0.068 0.000 2.312 56 I HA 0.243 4.393 4.170 -0.033 0.000 0.290 56 I C -0.924 175.158 176.117 -0.058 0.000 1.008 56 I CA -0.893 60.347 61.300 -0.099 0.000 1.226 56 I CB 0.867 38.725 38.000 -0.236 0.000 1.371 56 I HN -0.060 nan 8.210 nan 0.000 0.468 57 V N 8.695 128.594 119.914 -0.025 0.000 2.370 57 V HA 0.356 4.457 4.120 -0.033 0.000 0.279 57 V C -0.054 176.065 176.094 0.042 0.000 1.029 57 V CA -0.417 61.897 62.300 0.023 0.000 0.870 57 V CB 1.191 33.025 31.823 0.017 0.000 0.984 57 V HN 0.495 nan 8.190 nan 0.000 0.451 58 I N 4.858 125.500 120.570 0.120 0.000 2.404 58 I HA 0.512 4.662 4.170 -0.033 0.000 0.293 58 I C -0.080 176.074 176.117 0.062 0.000 0.992 58 I CA 0.069 61.420 61.300 0.086 0.000 1.149 58 I CB 1.588 39.660 38.000 0.120 0.000 1.315 58 I HN 0.664 nan 8.210 nan 0.000 0.446 59 C N 4.307 123.612 119.300 0.008 0.000 2.634 59 C HA 0.715 5.155 4.460 -0.033 0.000 0.313 59 C C 0.408 175.388 174.990 -0.018 0.000 1.198 59 C CA -0.431 58.589 59.018 0.004 0.000 1.605 59 C CB 1.581 29.326 27.740 0.008 0.000 2.196 59 C HN 0.840 nan 8.230 nan 0.000 0.486 60 S N 3.379 119.079 115.700 0.001 0.000 2.564 60 S HA 0.302 4.753 4.470 -0.033 0.000 0.278 60 S C -1.620 172.995 174.600 0.025 0.000 1.333 60 S CA -0.612 57.607 58.200 0.032 0.000 1.048 60 S CB 1.006 64.309 63.200 0.171 0.000 0.900 60 S HN 0.696 nan 8.310 nan 0.000 0.505 61 P HA 0.011 nan 4.420 nan 0.000 0.222 61 P C -0.017 177.282 177.300 -0.001 0.000 1.147 61 P CA 0.589 63.685 63.100 -0.008 0.000 0.790 61 P CB 0.128 31.811 31.700 -0.028 0.000 0.780 62 R N 0.078 120.598 120.500 0.034 0.000 2.698 62 R HA 0.004 4.324 4.340 -0.033 0.000 0.266 62 R C 1.545 177.830 176.300 -0.025 0.000 1.026 62 R CA 0.132 56.240 56.100 0.014 0.000 1.102 62 R CB -0.062 30.296 30.300 0.096 0.000 0.978 62 R HN -0.026 nan 8.270 nan 0.000 0.436 63 R N 2.758 123.225 120.500 -0.056 0.000 2.115 63 R HA -0.111 4.209 4.340 -0.033 0.000 0.230 63 R C 2.085 178.333 176.300 -0.086 0.000 1.111 63 R CA 1.810 57.871 56.100 -0.064 0.000 0.976 63 R CB -0.162 30.096 30.300 -0.069 0.000 0.870 63 R HN 0.692 nan 8.270 nan 0.000 0.445 64 R N -0.789 119.628 120.500 -0.140 0.000 2.120 64 R HA -0.064 4.256 4.340 -0.033 0.000 0.234 64 R C 1.531 177.737 176.300 -0.156 0.000 1.123 64 R CA 1.808 57.785 56.100 -0.205 0.000 0.975 64 R CB -0.863 29.184 30.300 -0.421 0.000 0.866 64 R HN 0.320 nan 8.270 nan 0.000 0.446 65 T N -0.381 114.100 114.554 -0.121 0.000 2.937 65 T HA 0.115 4.445 4.350 -0.033 0.000 0.260 65 T C 2.082 176.767 174.700 -0.025 0.000 1.051 65 T CA 0.339 62.407 62.100 -0.054 0.000 1.141 65 T CB -0.238 68.582 68.868 -0.079 0.000 0.879 65 T HN 0.107 nan 8.240 nan 0.000 0.459 66 L N 1.168 122.374 121.223 -0.029 0.000 2.017 66 L HA -0.085 4.235 4.340 -0.033 0.000 0.208 66 L C 2.876 179.735 176.870 -0.019 0.000 1.073 66 L CA 1.583 56.411 54.840 -0.019 0.000 0.745 66 L CB -0.617 41.429 42.059 -0.022 0.000 0.894 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 D N -0.425 119.958 120.400 -0.028 0.000 2.104 67 D HA -0.169 4.451 4.640 -0.033 0.000 0.194 67 D C 2.054 178.346 176.300 -0.013 0.000 0.994 67 D CA 1.844 55.829 54.000 -0.024 0.000 0.830 67 D CB 0.112 40.891 40.800 -0.036 0.000 0.959 67 D HN 0.263 nan 8.370 nan 0.000 0.452 68 T N 0.668 115.218 114.554 -0.007 0.000 2.684 68 T HA -0.152 4.179 4.350 -0.033 0.000 0.267 68 T C 1.973 176.677 174.700 0.007 0.000 1.036 68 T CA 1.724 63.829 62.100 0.008 0.000 1.148 68 T CB -0.352 68.537 68.868 0.034 0.000 0.863 68 T HN 0.220 nan 8.240 nan 0.000 0.436 69 A N 1.555 124.379 122.820 0.006 0.000 1.883 69 A HA -0.170 4.130 4.320 -0.033 0.000 0.217 69 A C 2.231 179.817 177.584 0.003 0.000 1.186 69 A CA 2.130 54.171 52.037 0.007 0.000 0.624 69 A CB -0.588 18.416 19.000 0.007 0.000 0.822 69 A HN 0.504 nan 8.150 nan 0.000 0.444 70 K N -0.351 120.048 120.400 -0.001 0.000 2.002 70 K HA -0.064 4.236 4.320 -0.033 0.000 0.209 70 K C 1.892 178.490 176.600 -0.002 0.000 1.048 70 K CA 1.490 57.775 56.287 -0.003 0.000 0.930 70 K CB -0.338 32.158 32.500 -0.007 0.000 0.714 70 K HN 0.465 nan 8.250 nan 0.000 0.438 71 L N 0.459 121.680 121.223 -0.003 0.000 2.191 71 L HA -0.121 4.199 4.340 -0.033 0.000 0.212 71 L C 2.347 179.218 176.870 0.001 0.000 1.103 71 L CA 0.997 55.836 54.840 -0.002 0.000 0.769 71 L CB -0.383 41.673 42.059 -0.005 0.000 0.908 71 L HN 0.282 nan 8.230 nan 0.000 0.438 72 A N -0.338 122.484 122.820 0.004 0.000 2.235 72 A HA 0.233 4.533 4.320 -0.033 0.000 0.208 72 A C 1.740 179.327 177.584 0.006 0.000 1.172 72 A CA 0.743 52.784 52.037 0.007 0.000 0.786 72 A CB -0.526 18.480 19.000 0.010 0.000 0.804 72 A HN 0.521 nan 8.150 nan 0.000 0.479 73 G N -1.166 107.636 108.800 0.004 0.000 2.147 73 G HA2 -0.212 3.728 3.960 -0.033 0.000 0.244 73 G HA3 -0.212 3.728 3.960 -0.033 0.000 0.244 73 G C -0.009 174.893 174.900 0.003 0.000 1.005 73 G CA 0.427 45.529 45.100 0.003 0.000 0.713 73 G HN 0.464 nan 8.290 nan 0.000 0.515 74 L N 0.530 121.755 121.223 0.003 0.000 2.375 74 L HA 0.736 5.056 4.340 -0.033 0.000 0.268 74 L C 0.973 177.844 176.870 0.002 0.000 1.058 74 L CA -0.316 54.526 54.840 0.003 0.000 0.803 74 L CB 1.728 43.791 42.059 0.007 0.000 1.212 74 L HN 0.318 nan 8.230 nan 0.000 0.451 75 T N -1.024 113.530 114.554 0.001 0.000 2.772 75 T HA 0.528 4.859 4.350 -0.033 0.000 0.288 75 T C -0.350 174.349 174.700 -0.001 0.000 0.994 75 T CA -0.716 61.383 62.100 -0.001 0.000 0.951 75 T CB 1.123 69.990 68.868 -0.002 0.000 0.933 75 T HN 0.174 nan 8.240 nan 0.000 0.447 76 V N 4.761 124.675 119.914 -0.001 0.000 2.555 76 V HA 0.184 4.284 4.120 -0.033 0.000 0.286 76 V C 1.029 177.120 176.094 -0.005 0.000 1.044 76 V CA -0.509 61.790 62.300 -0.000 0.000 1.026 76 V CB 0.604 32.427 31.823 0.000 0.000 0.981 76 V HN 0.897 nan 8.190 nan 0.000 0.480 77 N N 2.549 121.243 118.700 -0.010 0.000 2.387 77 N HA 0.069 4.789 4.740 -0.033 0.000 0.176 77 N C 0.205 175.707 175.510 -0.014 0.000 1.022 77 N CA 0.496 53.535 53.050 -0.017 0.000 0.883 77 N CB 0.631 39.096 38.487 -0.038 0.000 1.019 77 N HN 0.674 nan 8.380 nan 0.000 0.435 78 E N 0.827 121.020 120.200 -0.011 0.000 2.290 78 E HA 0.356 4.686 4.350 -0.033 0.000 0.274 78 E C -1.073 175.520 176.600 -0.012 0.000 0.889 78 E CA -0.479 55.916 56.400 -0.009 0.000 0.760 78 E CB 3.118 32.814 29.700 -0.006 0.000 1.206 78 E HN -0.258 nan 8.360 nan 0.000 0.419 79 V N 1.981 121.886 119.914 -0.016 0.000 2.384 79 V HA 0.571 4.671 4.120 -0.033 0.000 0.287 79 V C -0.018 176.056 176.094 -0.034 0.000 1.020 79 V CA -0.334 61.953 62.300 -0.023 0.000 0.850 79 V CB 1.682 33.494 31.823 -0.019 0.000 0.987 79 V HN 0.746 nan 8.190 nan 0.000 0.436 80 T N 2.564 117.087 114.554 -0.052 0.000 2.982 80 T HA 0.484 4.814 4.350 -0.033 0.000 0.321 80 T C 1.033 175.673 174.700 -0.100 0.000 1.229 80 T CA 0.279 62.338 62.100 -0.069 0.000 1.044 80 T CB 1.729 70.556 68.868 -0.069 0.000 1.184 80 T HN 0.784 nan 8.240 nan 0.000 0.477 81 G N 2.447 111.185 108.800 -0.103 0.000 2.586 81 G HA2 -0.036 3.904 3.960 -0.033 0.000 0.215 81 G HA3 -0.036 3.904 3.960 -0.033 0.000 0.215 81 G C 1.319 176.086 174.900 -0.222 0.000 1.128 81 G CA 0.709 45.725 45.100 -0.139 0.000 0.774 81 G HN 0.657 nan 8.290 nan 0.000 0.543 82 L N 0.059 121.157 121.223 -0.208 0.000 2.127 82 L HA 0.088 4.408 4.340 -0.033 0.000 0.211 82 L C 2.145 178.714 176.870 -0.501 0.000 1.089 82 L CA 1.432 56.114 54.840 -0.264 0.000 0.757 82 L CB -0.065 41.901 42.059 -0.155 0.000 0.899 82 L HN 0.219 nan 8.230 nan 0.000 0.434 83 L N -0.511 120.463 121.223 -0.416 0.000 2.628 83 L HA 0.331 4.651 4.340 -0.033 0.000 0.229 83 L C 1.088 177.752 176.870 -0.343 0.000 1.137 83 L CA -0.184 54.402 54.840 -0.423 0.000 0.909 83 L CB -0.745 41.214 42.059 -0.166 0.000 1.137 83 L HN 0.190 nan 8.230 nan 0.000 0.470 84 A N 0.634 123.219 122.820 -0.393 0.000 2.466 84 A HA 0.117 4.418 4.320 -0.033 0.000 0.238 84 A C 0.453 177.839 177.584 -0.329 0.000 1.074 84 A CA -0.137 51.750 52.037 -0.250 0.000 0.774 84 A CB 0.325 19.178 19.000 -0.245 0.000 1.015 84 A HN 0.267 nan 8.150 nan 0.000 0.498 85 E N 0.749 120.687 120.200 -0.436 0.000 2.410 85 E HA 0.037 4.368 4.350 -0.033 0.000 0.255 85 E C -0.151 176.375 176.600 -0.123 0.000 1.194 85 E CA -0.443 55.815 56.400 -0.237 0.000 0.955 85 E CB 0.321 29.785 29.700 -0.395 0.000 0.988 85 E HN 0.566 nan 8.360 nan 0.000 0.461 86 W N 3.184 124.353 121.300 -0.219 0.000 2.347 86 W HA -0.003 4.638 4.660 -0.031 0.000 0.333 86 W C -0.241 175.889 176.519 -0.648 0.000 1.383 86 W CA 0.052 57.180 57.345 -0.362 0.000 1.283 86 W CB 0.080 29.322 29.460 -0.364 0.000 1.253 86 W HN 0.487 nan 8.180 nan 0.000 0.563 87 D N 5.153 125.534 120.400 -0.032 0.000 2.346 87 D HA -0.065 4.555 4.640 -0.033 0.000 0.260 87 D C 0.389 176.708 176.300 0.032 0.000 1.252 87 D CA 0.167 54.144 54.000 -0.038 0.000 0.895 87 D CB 0.060 40.852 40.800 -0.013 0.000 1.097 87 D HN 0.350 nan 8.370 nan 0.000 0.489 88 Y N 3.072 123.507 120.300 0.225 0.000 2.529 88 Y HA 0.131 4.665 4.550 -0.027 0.000 0.290 88 Y C 2.207 178.137 175.900 0.050 0.000 1.177 88 Y CA 0.086 58.274 58.100 0.147 0.000 1.305 88 Y CB 0.020 38.582 38.460 0.170 0.000 1.047 88 Y HN 0.654 nan 8.280 nan 0.000 0.522 89 G N 0.655 109.545 108.800 0.149 0.000 2.698 89 G HA2 -0.452 3.489 3.960 -0.033 0.000 0.337 89 G HA3 -0.452 3.489 3.960 -0.033 0.000 0.337 89 G C 1.519 176.447 174.900 0.048 0.000 1.286 89 G CA 1.147 46.282 45.100 0.059 0.000 1.000 89 G HN 0.349 nan 8.290 nan 0.000 0.547 90 S N -0.365 115.302 115.700 -0.055 0.000 2.419 90 S HA -0.087 4.363 4.470 -0.033 0.000 0.235 90 S C 1.851 176.520 174.600 0.115 0.000 1.019 90 S CA 1.970 60.155 58.200 -0.025 0.000 0.982 90 S CB -0.309 62.823 63.200 -0.113 0.000 0.789 90 S HN 0.511 nan 8.310 nan 0.000 0.490 91 Y N 1.003 121.269 120.300 -0.056 0.000 2.529 91 Y HA 0.161 4.691 4.550 -0.033 0.000 0.290 91 Y C 1.038 176.874 175.900 -0.106 0.000 1.177 91 Y CA -0.541 57.455 58.100 -0.173 0.000 1.305 91 Y CB 0.019 38.266 38.460 -0.355 0.000 1.047 91 Y HN 0.186 nan 8.280 nan 0.000 0.522 92 E N 0.789 121.112 120.200 0.206 0.000 2.652 92 E HA 0.030 4.360 4.350 -0.033 0.000 0.255 92 E C 1.125 177.812 176.600 0.144 0.000 0.952 92 E CA 1.366 57.910 56.400 0.240 0.000 0.947 92 E CB 0.079 29.942 29.700 0.272 0.000 0.912 92 E HN 0.526 nan 8.360 nan 0.000 0.489 93 G N 3.498 112.371 108.800 0.123 0.000 2.253 93 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.251 93 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.251 93 G C 0.165 174.885 174.900 -0.300 0.000 0.998 93 G CA 0.212 45.163 45.100 -0.250 0.000 0.621 93 G HN 0.482 nan 8.290 nan 0.000 0.524 94 L N 1.937 123.043 121.223 -0.196 0.000 2.399 94 L HA 0.579 4.899 4.340 -0.033 0.000 0.266 94 L C 1.464 178.235 176.870 -0.165 0.000 1.114 94 L CA -0.099 54.593 54.840 -0.246 0.000 0.804 94 L CB 1.233 43.077 42.059 -0.357 0.000 1.146 94 L HN 0.405 nan 8.230 nan 0.000 0.451 95 T N -2.602 111.854 114.554 -0.164 0.000 2.881 95 T HA 0.170 4.500 4.350 -0.033 0.000 0.278 95 T C 1.048 175.693 174.700 -0.092 0.000 0.982 95 T CA -0.585 61.484 62.100 -0.051 0.000 0.989 95 T CB 1.365 70.185 68.868 -0.080 0.000 1.058 95 T HN 0.590 nan 8.240 nan 0.000 0.529 96 T N 1.996 116.591 114.554 0.069 0.000 2.746 96 T HA 0.006 4.336 4.350 -0.033 0.000 0.267 96 T C -0.926 173.744 174.700 -0.050 0.000 1.039 96 T CA 1.427 63.572 62.100 0.075 0.000 1.142 96 T CB -1.348 67.677 68.868 0.263 0.000 0.866 96 T HN 0.544 nan 8.240 nan 0.000 0.444 97 P HA -0.049 nan 4.420 nan 0.000 0.215 97 P C 1.728 178.953 177.300 -0.125 0.000 1.157 97 P CA 1.103 64.166 63.100 -0.061 0.000 0.863 97 P CB -0.063 31.609 31.700 -0.046 0.000 0.787 98 Q N -0.712 118.990 119.800 -0.164 0.000 2.112 98 Q HA -0.171 4.149 4.340 -0.033 0.000 0.206 98 Q C 2.138 177.952 176.000 -0.310 0.000 0.987 98 Q CA 1.369 57.046 55.803 -0.209 0.000 0.858 98 Q CB -0.668 27.938 28.738 -0.220 0.000 0.905 98 Q HN 0.280 nan 8.270 nan 0.000 0.420 99 I N -0.058 120.231 120.570 -0.468 0.000 2.394 99 I HA -0.233 3.917 4.170 -0.033 0.000 0.251 99 I C 2.211 178.061 176.117 -0.444 0.000 1.136 99 I CA 0.701 61.548 61.300 -0.755 0.000 1.425 99 I CB -0.079 37.131 38.000 -1.317 0.000 1.079 99 I HN 0.058 nan 8.210 nan 0.000 0.425 100 R N 1.157 121.513 120.500 -0.241 0.000 2.148 100 R HA -0.111 4.209 4.340 -0.033 0.000 0.227 100 R C 1.925 178.176 176.300 -0.082 0.000 1.103 100 R CA 0.988 57.030 56.100 -0.097 0.000 0.983 100 R CB -0.268 30.010 30.300 -0.037 0.000 0.874 100 R HN 0.404 nan 8.270 nan 0.000 0.451 101 E N -1.047 119.085 120.200 -0.113 0.000 2.265 101 E HA -0.100 4.230 4.350 -0.033 0.000 0.196 101 E C 1.176 177.736 176.600 -0.067 0.000 0.996 101 E CA 1.256 57.608 56.400 -0.081 0.000 0.832 101 E CB 0.176 29.822 29.700 -0.091 0.000 0.756 101 E HN 0.225 nan 8.360 nan 0.000 0.491 102 S N 0.003 115.648 115.700 -0.092 0.000 2.641 102 S HA 0.053 4.503 4.470 -0.033 0.000 0.239 102 S C 0.702 175.300 174.600 -0.003 0.000 1.081 102 S CA -0.138 58.032 58.200 -0.050 0.000 0.904 102 S CB 0.633 63.793 63.200 -0.067 0.000 0.803 102 S HN 0.054 nan 8.310 nan 0.000 0.510 103 E N 1.366 121.558 120.200 -0.014 0.000 3.037 103 E HA 0.280 4.611 4.350 -0.033 0.000 0.220 103 E C -2.318 174.346 176.600 0.106 0.000 1.142 103 E CA -2.245 54.215 56.400 0.100 0.000 0.888 103 E CB 1.055 30.871 29.700 0.194 0.000 1.329 103 E HN 0.011 nan 8.360 nan 0.000 0.409 104 P HA -0.225 nan 4.420 nan 0.000 0.218 104 P C 0.482 177.835 177.300 0.090 0.000 1.147 104 P CA 1.336 64.476 63.100 0.066 0.000 0.827 104 P CB 0.168 31.901 31.700 0.054 0.000 0.778 105 D N -3.853 116.631 120.400 0.140 0.000 2.402 105 D HA -0.021 4.599 4.640 -0.033 0.000 0.216 105 D C 0.036 176.341 176.300 0.008 0.000 1.128 105 D CA -0.616 53.460 54.000 0.126 0.000 0.833 105 D CB -0.799 40.110 40.800 0.182 0.000 0.971 105 D HN 0.163 nan 8.370 nan 0.000 0.503 106 W N 1.602 122.724 121.300 -0.298 0.000 2.223 106 W HA 0.327 4.971 4.660 -0.028 0.000 0.334 106 W C -0.825 175.396 176.519 -0.496 0.000 1.334 106 W CA 0.266 57.155 57.345 -0.760 0.000 1.246 106 W CB 0.410 29.616 29.460 -0.424 0.000 1.184 106 W HN -0.101 nan 8.180 nan 0.000 0.563 107 L N 7.504 127.743 121.223 -1.640 0.000 2.493 107 L HA 0.115 4.435 4.340 -0.033 0.000 0.265 107 L C 0.659 176.424 176.870 -1.841 0.000 0.954 107 L CA -0.779 53.254 54.840 -1.346 0.000 0.844 107 L CB 1.710 43.496 42.059 -0.455 0.000 1.302 107 L HN 0.434 nan 8.230 nan 0.000 0.405 108 V N 2.661 121.337 119.914 -2.063 0.000 2.469 108 V HA -0.231 3.870 4.120 -0.033 0.000 0.251 108 V C 1.458 176.848 176.094 -1.172 0.000 1.064 108 V CA 1.953 63.293 62.300 -1.601 0.000 1.066 108 V CB -0.273 30.568 31.823 -1.637 0.000 0.667 108 V HN 0.846 nan 8.190 nan 0.000 0.461 109 W N 0.657 121.644 121.300 -0.522 0.000 2.374 109 W HA -0.124 4.517 4.660 -0.032 0.000 0.288 109 W C 2.602 179.130 176.519 0.015 0.000 1.218 109 W CA 1.733 59.014 57.345 -0.107 0.000 1.245 109 W CB -0.693 28.708 29.460 -0.097 0.000 1.126 109 W HN 0.480 nan 8.180 nan 0.000 0.545 110 T N -6.024 108.599 114.554 0.116 0.000 3.018 110 T HA 0.104 4.434 4.350 -0.033 0.000 0.246 110 T C 1.313 176.142 174.700 0.214 0.000 1.026 110 T CA 0.692 62.909 62.100 0.194 0.000 1.081 110 T CB -0.458 68.543 68.868 0.222 0.000 0.970 110 T HN 0.243 nan 8.240 nan 0.000 0.475 111 H N 1.429 120.433 119.070 -0.110 0.000 2.439 111 H HA 0.466 5.003 4.556 -0.032 0.000 0.299 111 H C 1.662 177.064 175.328 0.123 0.000 1.033 111 H CA 0.102 56.168 56.048 0.029 0.000 1.348 111 H CB 0.259 30.094 29.762 0.123 0.000 1.449 111 H HN 0.622 nan 8.280 nan 0.000 0.544 112 G N 0.269 109.194 108.800 0.209 0.000 2.627 112 G HA2 -0.226 3.714 3.960 -0.033 0.000 0.214 112 G HA3 -0.226 3.714 3.960 -0.033 0.000 0.214 112 G C -0.882 174.197 174.900 0.299 0.000 1.331 112 G CA -0.384 44.887 45.100 0.285 0.000 0.891 112 G HN 0.470 nan 8.290 nan 0.000 0.539 113 C N 1.792 121.221 119.300 0.215 0.000 2.441 113 C HA 0.710 5.150 4.460 -0.033 0.000 0.318 113 C C -1.944 172.966 174.990 -0.134 0.000 1.222 113 C CA -0.886 58.118 59.018 -0.024 0.000 1.474 113 C CB 1.783 29.547 27.740 0.040 0.000 2.125 113 C HN 0.768 nan 8.230 nan 0.000 0.479 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C 0.389 177.586 177.300 -0.171 0.000 1.226 114 P CA 1.145 64.101 63.100 -0.240 0.000 0.765 114 P CB 0.873 32.387 31.700 -0.309 0.000 0.835 115 A N 1.992 124.769 122.820 -0.072 0.000 3.080 115 A HA -0.067 4.233 4.320 -0.033 0.000 0.254 115 A C 0.747 178.325 177.584 -0.010 0.000 1.277 115 A CA 1.122 53.137 52.037 -0.036 0.000 1.065 115 A CB -2.196 16.780 19.000 -0.041 0.000 1.160 115 A HN 0.776 nan 8.150 nan 0.000 0.886 116 G N -1.315 107.489 108.800 0.007 0.000 3.247 116 G HA2 0.584 4.524 3.960 -0.033 0.000 0.199 116 G HA3 0.584 4.524 3.960 -0.033 0.000 0.199 116 G C -0.560 174.390 174.900 0.084 0.000 1.172 116 G CA -0.031 45.101 45.100 0.054 0.000 0.844 116 G HN 0.438 nan 8.290 nan 0.000 0.619 117 E N 0.412 120.704 120.200 0.153 0.000 2.331 117 E HA 0.415 4.745 4.350 -0.033 0.000 0.272 117 E C 0.125 176.891 176.600 0.276 0.000 1.036 117 E CA -0.201 56.259 56.400 0.100 0.000 0.864 117 E CB 1.377 30.983 29.700 -0.157 0.000 1.035 117 E HN 0.483 nan 8.360 nan 0.000 0.408 118 S N 0.868 116.644 115.700 0.127 0.000 2.693 118 S HA 0.173 4.623 4.470 -0.033 0.000 0.276 118 S C 1.195 175.885 174.600 0.149 0.000 1.192 118 S CA -0.917 57.396 58.200 0.189 0.000 0.994 118 S CB 1.369 64.628 63.200 0.098 0.000 1.012 118 S HN 0.292 nan 8.310 nan 0.000 0.550 119 V N 1.573 121.639 119.914 0.253 0.000 2.287 119 V HA -0.206 3.894 4.120 -0.033 0.000 0.248 119 V C 3.029 179.136 176.094 0.022 0.000 1.053 119 V CA 2.476 64.896 62.300 0.200 0.000 1.027 119 V CB -1.854 30.127 31.823 0.263 0.000 0.646 119 V HN 1.022 nan 8.190 nan 0.000 0.447 120 A N -0.778 122.065 122.820 0.039 0.000 1.892 120 A HA -0.351 3.949 4.320 -0.033 0.000 0.218 120 A C 2.185 179.746 177.584 -0.038 0.000 1.188 120 A CA 2.368 54.411 52.037 0.010 0.000 0.631 120 A CB -0.596 18.416 19.000 0.020 0.000 0.822 120 A HN 0.650 nan 8.150 nan 0.000 0.447 121 Q N -0.771 118.988 119.800 -0.069 0.000 2.124 121 Q HA -0.107 4.213 4.340 -0.033 0.000 0.202 121 Q C 2.110 178.006 176.000 -0.173 0.000 0.977 121 Q CA 1.659 57.398 55.803 -0.107 0.000 0.850 121 Q CB -0.286 28.384 28.738 -0.112 0.000 0.901 121 Q HN 0.535 nan 8.270 nan 0.000 0.429 122 V N 1.684 121.404 119.914 -0.323 0.000 2.591 122 V HA -0.200 3.901 4.120 -0.033 0.000 0.249 122 V C 2.104 178.117 176.094 -0.135 0.000 1.053 122 V CA 1.386 63.454 62.300 -0.386 0.000 1.068 122 V CB -0.677 30.526 31.823 -1.034 0.000 0.689 122 V HN 0.465 nan 8.190 nan 0.000 0.462 123 N N 0.951 119.594 118.700 -0.094 0.000 2.104 123 N HA -0.218 4.502 4.740 -0.033 0.000 0.190 123 N C 1.443 176.964 175.510 0.018 0.000 1.024 123 N CA 2.095 55.145 53.050 0.000 0.000 0.853 123 N CB -0.109 38.392 38.487 0.023 0.000 1.008 123 N HN 0.481 nan 8.380 nan 0.000 0.424 124 D N 0.331 120.733 120.400 0.003 0.000 2.123 124 D HA -0.116 4.504 4.640 -0.033 0.000 0.200 124 D C 2.044 178.371 176.300 0.044 0.000 0.976 124 D CA 0.591 54.602 54.000 0.018 0.000 0.831 124 D CB -0.257 40.544 40.800 0.000 0.000 0.974 124 D HN 0.344 nan 8.370 nan 0.000 0.469 125 R N 0.824 121.351 120.500 0.046 0.000 2.096 125 R HA -0.064 4.257 4.340 -0.033 0.000 0.235 125 R C 2.184 178.641 176.300 0.263 0.000 1.127 125 R CA 1.342 57.506 56.100 0.106 0.000 0.968 125 R CB -0.110 30.218 30.300 0.046 0.000 0.861 125 R HN 0.092 nan 8.270 nan 0.000 0.440 126 A N 0.923 123.886 122.820 0.239 0.000 1.877 126 A HA -0.184 4.116 4.320 -0.033 0.000 0.216 126 A C 1.650 179.305 177.584 0.118 0.000 1.186 126 A CA 1.862 53.965 52.037 0.110 0.000 0.620 126 A CB -0.515 18.473 19.000 -0.020 0.000 0.822 126 A HN 0.346 nan 8.150 nan 0.000 0.443 127 D N -0.083 120.375 120.400 0.097 0.000 2.117 127 D HA -0.079 4.542 4.640 -0.033 0.000 0.197 127 D C 2.275 178.644 176.300 0.116 0.000 0.987 127 D CA 1.534 55.588 54.000 0.090 0.000 0.829 127 D CB -0.321 40.513 40.800 0.057 0.000 0.961 127 D HN 0.380 nan 8.370 nan 0.000 0.460 128 S N 0.691 116.460 115.700 0.115 0.000 2.368 128 S HA -0.151 4.299 4.470 -0.033 0.000 0.225 128 S C 2.128 176.829 174.600 0.168 0.000 1.030 128 S CA 1.114 59.383 58.200 0.115 0.000 0.999 128 S CB -0.168 63.083 63.200 0.084 0.000 0.844 128 S HN 0.367 nan 8.310 nan 0.000 0.459 129 A N 1.117 124.069 122.820 0.219 0.000 1.902 129 A HA -0.051 4.249 4.320 -0.033 0.000 0.217 129 A C 2.341 180.181 177.584 0.428 0.000 1.181 129 A CA 1.535 53.752 52.037 0.300 0.000 0.623 129 A CB -0.908 18.293 19.000 0.335 0.000 0.818 129 A HN 0.347 nan 8.150 nan 0.000 0.443 130 V N -0.137 119.976 119.914 0.332 0.000 2.407 130 V HA -0.242 3.858 4.120 -0.033 0.000 0.248 130 V C 3.041 179.305 176.094 0.284 0.000 1.055 130 V CA 1.873 64.377 62.300 0.341 0.000 1.049 130 V CB -1.205 30.774 31.823 0.261 0.000 0.662 130 V HN 0.622 nan 8.190 nan 0.000 0.455 131 A N -0.101 122.842 122.820 0.205 0.000 1.902 131 A HA -0.205 4.095 4.320 -0.033 0.000 0.217 131 A C 2.168 179.859 177.584 0.180 0.000 1.181 131 A CA 2.110 54.239 52.037 0.154 0.000 0.623 131 A CB -0.575 18.489 19.000 0.107 0.000 0.818 131 A HN 0.461 nan 8.150 nan 0.000 0.443 132 L N -0.123 121.238 121.223 0.231 0.000 1.989 132 L HA -0.100 4.220 4.340 -0.033 0.000 0.211 132 L C 2.686 179.758 176.870 0.336 0.000 1.071 132 L CA 2.379 57.382 54.840 0.270 0.000 0.749 132 L CB -0.898 41.348 42.059 0.312 0.000 0.890 132 L HN 0.349 nan 8.230 nan 0.000 0.431 133 A N -0.335 122.705 122.820 0.367 0.000 1.865 133 A HA -0.222 4.078 4.320 -0.033 0.000 0.217 133 A C 2.280 180.009 177.584 0.241 0.000 1.191 133 A CA 2.218 54.408 52.037 0.255 0.000 0.623 133 A CB -1.138 17.917 19.000 0.092 0.000 0.826 133 A HN 0.530 nan 8.150 nan 0.000 0.444 134 L N -0.841 120.543 121.223 0.268 0.000 2.127 134 L HA -0.230 4.090 4.340 -0.033 0.000 0.211 134 L C 2.612 179.561 176.870 0.131 0.000 1.089 134 L CA 1.797 56.781 54.840 0.239 0.000 0.757 134 L CB -0.459 41.721 42.059 0.203 0.000 0.899 134 L HN 0.621 nan 8.230 nan 0.000 0.434 135 E N -0.483 119.761 120.200 0.074 0.000 2.152 135 E HA -0.207 4.123 4.350 -0.033 0.000 0.192 135 E C 1.897 178.405 176.600 -0.154 0.000 0.983 135 E CA 1.098 57.460 56.400 -0.064 0.000 0.818 135 E CB 0.112 29.725 29.700 -0.146 0.000 0.758 135 E HN 0.601 nan 8.360 nan 0.000 0.467 136 H N -0.889 118.207 119.070 0.044 0.000 2.497 136 H HA 0.155 4.692 4.556 -0.033 0.000 0.282 136 H C 1.608 176.900 175.328 -0.060 0.000 1.003 136 H CA 0.777 56.823 56.048 -0.004 0.000 1.307 136 H CB 0.211 29.976 29.762 0.005 0.000 1.437 136 H HN 0.117 nan 8.280 nan 0.000 0.544 137 M N -0.191 119.463 119.600 0.091 0.000 2.632 137 M HA -0.112 4.348 4.480 -0.033 0.000 0.256 137 M C 2.075 178.385 176.300 0.016 0.000 1.080 137 M CA 0.613 55.938 55.300 0.042 0.000 1.084 137 M CB 0.099 32.817 32.600 0.197 0.000 1.439 137 M HN 0.153 nan 8.290 nan 0.000 0.509 138 S N -0.118 115.587 115.700 0.009 0.000 2.474 138 S HA -0.075 4.375 4.470 -0.033 0.000 0.235 138 S C 1.710 176.303 174.600 -0.012 0.000 0.997 138 S CA 1.529 59.740 58.200 0.018 0.000 0.949 138 S CB 0.052 63.251 63.200 -0.003 0.000 0.766 138 S HN 0.631 nan 8.310 nan 0.000 0.517 139 S N -0.400 115.214 115.700 -0.142 0.000 2.661 139 S HA 0.346 4.796 4.470 -0.033 0.000 0.275 139 S C 0.225 174.550 174.600 -0.459 0.000 1.075 139 S CA -0.813 57.288 58.200 -0.165 0.000 1.251 139 S CB 0.282 63.449 63.200 -0.056 0.000 1.167 139 S HN 0.626 nan 8.310 nan 0.000 0.648 140 R N -0.006 120.061 120.500 -0.722 0.000 2.766 140 R HA 0.594 4.914 4.340 -0.033 0.000 0.270 140 R C -2.178 173.830 176.300 -0.486 0.000 1.035 140 R CA -0.798 54.921 56.100 -0.634 0.000 0.911 140 R CB 0.083 30.272 30.300 -0.186 0.000 1.243 140 R HN -0.085 nan 8.270 nan 0.000 0.460 141 D N 0.569 120.905 120.400 -0.107 0.000 2.283 141 D HA 0.404 5.024 4.640 -0.033 0.000 0.248 141 D C -0.519 175.746 176.300 -0.057 0.000 1.072 141 D CA -0.252 53.754 54.000 0.010 0.000 0.929 141 D CB 2.002 42.841 40.800 0.065 0.000 1.182 141 D HN 0.224 nan 8.370 nan 0.000 0.433 142 V N 2.194 122.050 119.914 -0.097 0.000 2.555 142 V HA 0.395 4.495 4.120 -0.033 0.000 0.302 142 V C -0.510 175.456 176.094 -0.213 0.000 1.038 142 V CA -0.861 61.347 62.300 -0.153 0.000 0.887 142 V CB 1.946 33.645 31.823 -0.206 0.000 0.991 142 V HN 0.289 nan 8.190 nan 0.000 0.434 143 L N 5.179 126.329 121.223 -0.121 0.000 2.376 143 L HA 0.699 5.019 4.340 -0.033 0.000 0.275 143 L C -1.464 175.495 176.870 0.148 0.000 0.987 143 L CA -0.028 54.775 54.840 -0.062 0.000 0.828 143 L CB 1.333 43.382 42.059 -0.016 0.000 1.249 143 L HN 0.388 nan 8.230 nan 0.000 0.409 144 F N 5.036 124.977 119.950 -0.015 0.000 2.415 144 F HA 0.512 5.020 4.527 -0.033 0.000 0.348 144 F C 0.092 175.904 175.800 0.020 0.000 1.119 144 F CA -1.072 56.940 58.000 0.021 0.000 1.069 144 F CB 1.845 40.877 39.000 0.054 0.000 1.124 144 F HN 0.099 nan 8.300 nan 0.000 0.472 145 V N 3.518 123.550 119.914 0.196 0.000 2.311 145 V HA 0.516 4.616 4.120 -0.033 0.000 0.275 145 V C 0.066 176.199 176.094 0.065 0.000 1.022 145 V CA -0.012 62.345 62.300 0.096 0.000 0.830 145 V CB 0.828 32.683 31.823 0.053 0.000 1.012 145 V HN 0.897 nan 8.190 nan 0.000 0.452 146 S N 3.327 119.064 115.700 0.061 0.000 3.642 146 S HA 0.650 5.101 4.470 -0.033 0.000 0.312 146 S C -0.881 173.634 174.600 -0.142 0.000 1.117 146 S CA -0.414 57.813 58.200 0.045 0.000 1.104 146 S CB 1.145 64.523 63.200 0.297 0.000 1.397 146 S HN 0.775 nan 8.310 nan 0.000 0.756 147 H N -0.930 118.297 119.070 0.263 0.000 2.754 147 H HA 0.556 5.092 4.556 -0.034 0.000 0.352 147 H C 1.306 176.755 175.328 0.201 0.000 1.213 147 H CA -0.025 56.153 56.048 0.217 0.000 1.244 147 H CB 0.565 30.505 29.762 0.296 0.000 1.843 147 H HN 0.667 nan 8.280 nan 0.000 0.587 148 G N -0.667 108.284 108.800 0.251 0.000 2.511 148 G HA2 -0.280 3.660 3.960 -0.033 0.000 0.216 148 G HA3 -0.280 3.660 3.960 -0.033 0.000 0.216 148 G C 1.015 176.171 174.900 0.427 0.000 1.218 148 G CA 1.089 46.318 45.100 0.215 0.000 0.788 148 G HN 0.754 nan 8.290 nan 0.000 0.560 149 H N -1.441 117.916 119.070 0.478 0.000 2.326 149 H HA -0.008 4.529 4.556 -0.032 0.000 0.301 149 H C 2.299 177.996 175.328 0.614 0.000 1.081 149 H CA 0.995 57.392 56.048 0.582 0.000 1.334 149 H CB -0.099 29.922 29.762 0.431 0.000 1.385 149 H HN 0.321 nan 8.280 nan 0.000 0.504 150 F N 1.507 121.762 119.950 0.507 0.000 2.134 150 F HA -0.215 4.292 4.527 -0.034 0.000 0.299 150 F C 2.454 178.451 175.800 0.328 0.000 1.097 150 F CA 1.161 59.370 58.000 0.349 0.000 1.264 150 F CB -0.344 38.794 39.000 0.229 0.000 1.001 150 F HN -0.057 nan 8.300 nan 0.000 0.479 151 S N 0.398 116.262 115.700 0.273 0.000 2.370 151 S HA -0.211 4.239 4.470 -0.033 0.000 0.226 151 S C 2.025 176.673 174.600 0.081 0.000 1.033 151 S CA 1.427 59.707 58.200 0.133 0.000 1.011 151 S CB -0.348 62.958 63.200 0.177 0.000 0.852 151 S HN 0.396 nan 8.310 nan 0.000 0.457 152 R N 0.985 121.629 120.500 0.240 0.000 2.120 152 R HA 0.003 4.323 4.340 -0.033 0.000 0.234 152 R C 2.541 178.943 176.300 0.171 0.000 1.123 152 R CA 1.132 57.366 56.100 0.224 0.000 0.975 152 R CB -0.449 30.096 30.300 0.408 0.000 0.866 152 R HN 0.411 nan 8.270 nan 0.000 0.446 153 A N 0.767 123.748 122.820 0.268 0.000 1.873 153 A HA -0.104 4.196 4.320 -0.033 0.000 0.215 153 A C 2.358 179.906 177.584 -0.060 0.000 1.186 153 A CA 1.281 53.426 52.037 0.181 0.000 0.616 153 A CB -0.513 18.545 19.000 0.096 0.000 0.823 153 A HN 0.099 nan 8.150 nan 0.000 0.442 154 V N 0.282 120.049 119.914 -0.244 0.000 2.295 154 V HA -0.283 3.817 4.120 -0.033 0.000 0.246 154 V C 2.435 178.516 176.094 -0.021 0.000 1.049 154 V CA 2.100 64.312 62.300 -0.147 0.000 1.024 154 V CB -0.698 31.056 31.823 -0.115 0.000 0.648 154 V HN 0.570 nan 8.190 nan 0.000 0.447 155 I N -0.066 120.454 120.570 -0.082 0.000 2.179 155 I HA -0.245 3.905 4.170 -0.033 0.000 0.242 155 I C 2.545 178.568 176.117 -0.157 0.000 1.088 155 I CA 1.926 63.133 61.300 -0.155 0.000 1.357 155 I CB -0.684 37.131 38.000 -0.309 0.000 1.051 155 I HN 0.313 nan 8.210 nan 0.000 0.409 156 T N 0.488 114.958 114.554 -0.140 0.000 2.759 156 T HA -0.135 4.195 4.350 -0.033 0.000 0.269 156 T C 1.988 176.697 174.700 0.014 0.000 1.042 156 T CA 1.089 63.163 62.100 -0.043 0.000 1.140 156 T CB -0.132 68.778 68.868 0.070 0.000 0.864 156 T HN 0.199 nan 8.240 nan 0.000 0.455 157 R N 0.052 120.573 120.500 0.034 0.000 2.119 157 R HA 0.065 4.385 4.340 -0.033 0.000 0.222 157 R C 2.118 178.437 176.300 0.032 0.000 1.088 157 R CA 0.407 56.530 56.100 0.038 0.000 0.984 157 R CB -0.811 29.518 30.300 0.048 0.000 0.884 157 R HN 0.580 nan 8.270 nan 0.000 0.447 158 W N 2.321 123.552 121.300 -0.115 0.000 2.338 158 W HA -0.162 4.478 4.660 -0.033 0.000 0.304 158 W C 1.222 177.646 176.519 -0.158 0.000 1.212 158 W CA 2.049 59.306 57.345 -0.146 0.000 1.264 158 W CB 0.180 29.523 29.460 -0.195 0.000 1.142 158 W HN -0.068 nan 8.180 nan 0.000 0.512 159 V N 0.248 120.148 119.914 -0.024 0.000 3.620 159 V HA 0.103 4.203 4.120 -0.033 0.000 0.286 159 V C 0.700 176.742 176.094 -0.086 0.000 1.288 159 V CA 0.865 63.113 62.300 -0.086 0.000 1.178 159 V CB -0.949 30.860 31.823 -0.024 0.000 0.986 159 V HN 0.343 nan 8.190 nan 0.000 0.431 160 Q N -0.337 119.405 119.800 -0.097 0.000 2.451 160 Q HA -0.190 4.130 4.340 -0.033 0.000 0.305 160 Q C -0.327 175.664 176.000 -0.016 0.000 1.345 160 Q CA 0.723 56.487 55.803 -0.065 0.000 0.854 160 Q CB -1.851 26.829 28.738 -0.097 0.000 1.162 160 Q HN 0.712 nan 8.270 nan 0.000 0.440 161 L N -0.573 120.660 121.223 0.016 0.000 2.313 161 L HA 0.642 4.963 4.340 -0.033 0.000 0.268 161 L C -2.029 174.872 176.870 0.051 0.000 1.010 161 L CA -2.617 52.248 54.840 0.041 0.000 0.814 161 L CB 1.107 43.215 42.059 0.081 0.000 1.304 161 L HN -0.144 nan 8.230 nan 0.000 0.441 162 P HA 0.050 nan 4.420 nan 0.000 0.271 162 P C 0.725 178.085 177.300 0.101 0.000 1.216 162 P CA -0.225 62.916 63.100 0.068 0.000 0.776 162 P CB 0.689 32.424 31.700 0.058 0.000 0.881 163 L N 2.218 123.526 121.223 0.142 0.000 2.263 163 L HA -0.264 4.057 4.340 -0.033 0.000 0.216 163 L C 1.964 179.013 176.870 0.298 0.000 1.111 163 L CA 1.650 56.633 54.840 0.238 0.000 0.773 163 L CB -0.602 41.628 42.059 0.284 0.000 0.906 163 L HN 0.453 nan 8.230 nan 0.000 0.439 164 A N -0.476 122.474 122.820 0.216 0.000 2.024 164 A HA -0.202 4.098 4.320 -0.033 0.000 0.220 164 A C 1.844 179.442 177.584 0.023 0.000 1.164 164 A CA 1.397 53.552 52.037 0.196 0.000 0.643 164 A CB -0.287 18.786 19.000 0.122 0.000 0.806 164 A HN 0.442 nan 8.150 nan 0.000 0.451 165 E N -0.184 119.991 120.200 -0.042 0.000 2.511 165 E HA -0.033 4.297 4.350 -0.033 0.000 0.196 165 E C 1.865 178.223 176.600 -0.403 0.000 1.066 165 E CA 0.642 56.935 56.400 -0.177 0.000 0.871 165 E CB -0.694 28.983 29.700 -0.038 0.000 0.863 165 E HN 0.607 nan 8.360 nan 0.000 0.520 166 G N 1.729 110.120 108.800 -0.682 0.000 2.479 166 G HA2 -0.282 3.658 3.960 -0.033 0.000 0.220 166 G HA3 -0.282 3.658 3.960 -0.033 0.000 0.220 166 G C 1.703 175.571 174.900 -1.719 0.000 1.115 166 G CA 1.158 45.377 45.100 -1.468 0.000 0.757 166 G HN 0.417 nan 8.290 nan 0.000 0.560 167 S N 0.353 115.125 115.700 -1.547 0.000 2.474 167 S HA 0.019 4.469 4.470 -0.033 0.000 0.235 167 S C 1.990 176.293 174.600 -0.495 0.000 0.997 167 S CA 0.396 58.106 58.200 -0.817 0.000 0.949 167 S CB -0.068 62.900 63.200 -0.388 0.000 0.766 167 S HN 0.260 nan 8.310 nan 0.000 0.517 168 R N 0.491 120.581 120.500 -0.684 0.000 2.310 168 R HA 0.355 4.675 4.340 -0.033 0.000 0.202 168 R C -0.846 174.897 176.300 -0.928 0.000 0.933 168 R CA 0.005 55.630 56.100 -0.792 0.000 1.054 168 R CB -0.638 29.071 30.300 -0.985 0.000 0.985 168 R HN 0.519 nan 8.270 nan 0.000 0.489 169 F N -0.070 119.777 119.950 -0.171 0.000 2.507 169 F HA 0.545 5.052 4.527 -0.034 0.000 0.328 169 F C 0.478 176.261 175.800 -0.029 0.000 1.136 169 F CA -1.295 56.649 58.000 -0.094 0.000 0.930 169 F CB 1.314 40.253 39.000 -0.102 0.000 1.166 169 F HN -0.172 nan 8.300 nan 0.000 0.436 170 A N 3.164 126.079 122.820 0.158 0.000 2.313 170 A HA 0.777 5.077 4.320 -0.033 0.000 0.261 170 A C -0.439 177.232 177.584 0.145 0.000 1.090 170 A CA -0.385 51.731 52.037 0.133 0.000 0.807 170 A CB 0.838 19.890 19.000 0.086 0.000 1.055 170 A HN 0.833 nan 8.150 nan 0.000 0.492 171 M N 1.614 121.293 119.600 0.133 0.000 2.800 171 M HA 0.259 4.719 4.480 -0.033 0.000 0.245 171 M C -2.767 173.582 176.300 0.081 0.000 1.158 171 M CA -0.920 54.447 55.300 0.110 0.000 0.810 171 M CB 1.506 34.197 32.600 0.151 0.000 3.019 171 M HN 0.502 nan 8.290 nan 0.000 0.381 172 P HA 0.315 nan 4.420 nan 0.000 0.274 172 P C -0.516 176.809 177.300 0.041 0.000 1.256 172 P CA -0.100 63.035 63.100 0.059 0.000 0.795 172 P CB 0.258 32.002 31.700 0.072 0.000 1.038 173 T N -3.324 111.249 114.554 0.031 0.000 2.902 173 T HA 0.323 4.653 4.350 -0.033 0.000 0.301 173 T C 0.920 175.642 174.700 0.036 0.000 1.012 173 T CA 0.216 62.304 62.100 -0.020 0.000 1.151 173 T CB -0.583 68.278 68.868 -0.012 0.000 0.946 173 T HN 0.720 nan 8.240 nan 0.000 0.542 174 A N 1.935 124.749 122.820 -0.011 0.000 2.860 174 A HA -0.093 4.207 4.320 -0.033 0.000 0.267 174 A C 0.849 178.516 177.584 0.138 0.000 1.421 174 A CA 0.751 52.810 52.037 0.037 0.000 0.831 174 A CB -2.621 16.335 19.000 -0.074 0.000 1.041 174 A HN 2.156 nan 8.150 nan 0.000 0.623 175 S N -1.020 114.734 115.700 0.090 0.000 2.651 175 S HA 0.864 5.314 4.470 -0.033 0.000 0.291 175 S C -0.162 174.456 174.600 0.032 0.000 1.141 175 S CA -0.536 57.706 58.200 0.071 0.000 1.027 175 S CB 1.972 65.206 63.200 0.055 0.000 1.043 175 S HN 0.767 nan 8.310 nan 0.000 0.530 176 I N 1.068 121.646 120.570 0.013 0.000 2.509 176 I HA 0.616 4.767 4.170 -0.033 0.000 0.293 176 I C 0.460 176.559 176.117 -0.031 0.000 1.020 176 I CA -0.750 60.544 61.300 -0.010 0.000 1.088 176 I CB 2.183 40.174 38.000 -0.015 0.000 1.267 176 I HN 0.895 nan 8.210 nan 0.000 0.430 177 G N 6.296 115.062 108.800 -0.056 0.000 2.495 177 G HA2 0.816 4.757 3.960 -0.033 0.000 0.318 177 G HA3 0.816 4.757 3.960 -0.033 0.000 0.318 177 G C -1.073 173.739 174.900 -0.147 0.000 1.257 177 G CA -0.455 44.589 45.100 -0.093 0.000 0.962 177 G HN 0.463 nan 8.290 nan 0.000 0.483 178 I N 0.656 121.122 120.570 -0.173 0.000 2.466 178 I HA 0.295 4.445 4.170 -0.033 0.000 0.289 178 I C -0.554 175.378 176.117 -0.308 0.000 1.026 178 I CA -0.633 60.532 61.300 -0.225 0.000 1.078 178 I CB 2.222 40.131 38.000 -0.151 0.000 1.249 178 I HN 0.287 nan 8.210 nan 0.000 0.429 179 C N 4.627 123.621 119.300 -0.511 0.000 2.355 179 C HA 0.929 5.369 4.460 -0.033 0.000 0.332 179 C C 0.894 175.531 174.990 -0.588 0.000 1.255 179 C CA -0.168 58.386 59.018 -0.774 0.000 1.792 179 C CB 0.515 27.213 27.740 -1.737 0.000 2.300 179 C HN 1.038 nan 8.230 nan 0.000 0.515 180 G N 1.029 109.708 108.800 -0.200 0.000 3.039 180 G HA2 0.813 4.753 3.960 -0.033 0.000 0.202 180 G HA3 0.813 4.753 3.960 -0.033 0.000 0.202 180 G C -1.627 173.323 174.900 0.083 0.000 1.151 180 G CA -0.238 44.909 45.100 0.079 0.000 0.836 180 G HN 0.445 nan 8.290 nan 0.000 0.598 181 F N -0.408 119.642 119.950 0.167 0.000 2.626 181 F HA 0.717 5.225 4.527 -0.032 0.000 0.311 181 F C -0.250 175.566 175.800 0.026 0.000 1.088 181 F CA -0.818 57.250 58.000 0.113 0.000 0.949 181 F CB 2.774 41.821 39.000 0.077 0.000 1.322 181 F HN 0.336 nan 8.300 nan 0.000 0.461 182 E N 0.391 120.714 120.200 0.205 0.000 2.281 182 E HA 0.280 4.610 4.350 -0.033 0.000 0.266 182 E C -1.362 175.295 176.600 0.096 0.000 0.893 182 E CA -0.726 55.708 56.400 0.056 0.000 0.798 182 E CB 0.782 30.534 29.700 0.086 0.000 1.245 182 E HN 0.786 nan 8.360 nan 0.000 0.410 183 H N 2.208 121.328 119.070 0.082 0.000 2.527 183 H HA -0.256 4.280 4.556 -0.033 0.000 0.321 183 H C 0.992 176.358 175.328 0.063 0.000 1.092 183 H CA 1.414 57.494 56.048 0.054 0.000 1.118 183 H CB -1.199 28.586 29.762 0.037 0.000 1.536 183 H HN 0.989 nan 8.280 nan 0.000 0.407 184 G N -1.774 107.112 108.800 0.142 0.000 2.179 184 G HA2 -0.310 3.630 3.960 -0.033 0.000 0.260 184 G HA3 -0.310 3.630 3.960 -0.033 0.000 0.260 184 G C 0.235 175.254 174.900 0.200 0.000 0.977 184 G CA 0.170 45.351 45.100 0.135 0.000 0.641 184 G HN 0.582 nan 8.290 nan 0.000 0.533 185 V N 0.902 120.941 119.914 0.207 0.000 2.435 185 V HA 0.529 4.629 4.120 -0.033 0.000 0.290 185 V C 0.988 177.110 176.094 0.045 0.000 1.030 185 V CA -0.950 61.420 62.300 0.118 0.000 0.881 185 V CB 1.612 33.476 31.823 0.069 0.000 0.983 185 V HN 0.362 nan 8.190 nan 0.000 0.445 186 R N 3.448 123.818 120.500 -0.216 0.000 2.449 186 R HA 0.279 4.599 4.340 -0.033 0.000 0.296 186 R C -0.079 176.082 176.300 -0.232 0.000 1.047 186 R CA 0.275 55.984 56.100 -0.651 0.000 1.018 186 R CB 0.367 29.954 30.300 -1.188 0.000 0.962 186 R HN 0.810 nan 8.270 nan 0.000 0.428 187 Q N 3.361 123.184 119.800 0.039 0.000 2.456 187 Q HA 0.323 4.644 4.340 -0.033 0.000 0.283 187 Q C -1.514 174.561 176.000 0.124 0.000 1.084 187 Q CA -0.830 55.031 55.803 0.097 0.000 0.801 187 Q CB 1.585 30.358 28.738 0.058 0.000 1.434 187 Q HN 0.488 nan 8.270 nan 0.000 0.419 188 L N 3.015 124.254 121.223 0.028 0.000 2.278 188 L HA 0.460 4.780 4.340 -0.033 0.000 0.287 188 L C 0.157 176.993 176.870 -0.056 0.000 1.072 188 L CA 0.288 55.082 54.840 -0.076 0.000 0.819 188 L CB 1.063 43.040 42.059 -0.137 0.000 1.176 188 L HN 1.025 nan 8.230 nan 0.000 0.435 189 A N 5.056 127.826 122.820 -0.084 0.000 1.924 189 A HA 0.273 4.573 4.320 -0.033 0.000 0.211 189 A C 0.429 177.982 177.584 -0.052 0.000 1.198 189 A CA 0.389 52.394 52.037 -0.053 0.000 0.657 189 A CB 0.443 19.409 19.000 -0.055 0.000 0.852 189 A HN 0.451 nan 8.150 nan 0.000 0.454 190 V N -0.252 119.616 119.914 -0.076 0.000 2.925 190 V HA 0.657 4.758 4.120 -0.033 0.000 0.311 190 V C -1.231 174.825 176.094 -0.063 0.000 1.104 190 V CA -0.562 61.703 62.300 -0.057 0.000 0.954 190 V CB 1.753 33.542 31.823 -0.057 0.000 1.022 190 V HN 0.403 nan 8.190 nan 0.000 0.427 191 L N 2.299 123.503 121.223 -0.033 0.000 2.466 191 L HA 0.851 5.171 4.340 -0.033 0.000 0.258 191 L C 0.575 177.445 176.870 -0.001 0.000 0.973 191 L CA 0.994 55.824 54.840 -0.017 0.000 0.826 191 L CB 2.131 44.197 42.059 0.012 0.000 1.372 191 L HN 1.037 nan 8.230 nan 0.000 0.409 192 G N 3.313 112.118 108.800 0.007 0.000 2.225 192 G HA2 -0.267 3.673 3.960 -0.033 0.000 0.267 192 G HA3 -0.267 3.673 3.960 -0.033 0.000 0.267 192 G C 0.108 175.000 174.900 -0.013 0.000 1.024 192 G CA 0.615 45.719 45.100 0.008 0.000 0.784 192 G HN 0.699 nan 8.290 nan 0.000 0.507 193 L N 0.813 122.026 121.223 -0.017 0.000 2.410 193 L HA 0.480 4.800 4.340 -0.033 0.000 0.273 193 L C 0.147 176.998 176.870 -0.032 0.000 1.144 193 L CA 0.485 55.309 54.840 -0.027 0.000 0.863 193 L CB 0.836 42.880 42.059 -0.024 0.000 1.140 193 L HN 0.165 nan 8.230 nan 0.000 0.463 194 T N 3.167 117.678 114.554 -0.072 0.000 2.886 194 T HA 0.390 4.721 4.350 -0.033 0.000 0.292 194 T C 0.586 175.213 174.700 -0.121 0.000 1.012 194 T CA -0.231 61.783 62.100 -0.143 0.000 0.982 194 T CB 1.725 70.377 68.868 -0.359 0.000 1.018 194 T HN 0.743 nan 8.240 nan 0.000 0.451 195 G N 1.821 110.608 108.800 -0.022 0.000 3.233 195 G HA2 0.172 4.112 3.960 -0.033 0.000 0.234 195 G HA3 0.172 4.112 3.960 -0.033 0.000 0.234 195 G C 0.447 175.385 174.900 0.064 0.000 1.137 195 G CA -0.206 44.909 45.100 0.025 0.000 0.763 195 G HN 0.810 nan 8.290 nan 0.000 0.549 196 H N 0.000 119.072 119.070 0.004 0.000 2.539 196 H HA 0.000 4.537 4.556 -0.032 0.000 0.296 196 H CA 0.000 56.052 56.048 0.006 0.000 1.023 196 H CB 0.000 29.767 29.762 0.008 0.000 1.292 196 H HN 0.000 nan 8.280 nan 0.000 0.496