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 1eer_1_C DATA FIRST_RESID 8 DATA SEQUENCE DPKFESKAAL LAARGPEELL cFTERLEDLV cFWEEAASAG VGPGQYSFSY DATA SEQUENCE QLEDEPWKLc RLHQAPTARG AVRFWcSLPT ADTSSFVPLE LRVTAASGAP DATA SEQUENCE RYHRVIHINE VVLLDAPVGL VARLADESGH VVLRWLPPPE TPMTSHIRYE DATA SEQUENCE VDVSAGQGAG SVQRVEILEG RTECVLSNLR GRTRYTFAVR ARMAEPSFGG DATA SEQUENCE FWSEWSEPVS LLT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.305 176.300 0.008 0.000 2.045 8 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 8 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 9 P HA -0.296 nan 4.420 nan 0.000 0.214 9 P C 1.226 178.509 177.300 -0.029 0.000 1.172 9 P CA 1.718 64.802 63.100 -0.027 0.000 0.925 9 P CB 0.343 32.032 31.700 -0.018 0.000 0.793 10 K N -0.653 119.751 120.400 0.006 0.000 2.059 10 K HA -0.196 4.124 4.320 0.001 0.000 0.212 10 K C 2.119 178.740 176.600 0.035 0.000 1.050 10 K CA 1.692 57.992 56.287 0.021 0.000 0.927 10 K CB -1.647 30.887 32.500 0.056 0.000 0.714 10 K HN 0.162 nan 8.250 nan 0.000 0.447 11 F N 2.043 121.951 119.950 -0.070 0.000 2.146 11 F HA -0.064 4.463 4.527 0.001 0.000 0.298 11 F C 2.103 177.802 175.800 -0.167 0.000 1.096 11 F CA 1.298 59.261 58.000 -0.061 0.000 1.275 11 F CB -0.114 38.779 39.000 -0.179 0.000 1.008 11 F HN 0.038 nan 8.300 nan 0.000 0.480 12 E N 0.323 120.297 120.200 -0.378 0.000 2.031 12 E HA -0.218 4.132 4.350 0.001 0.000 0.193 12 E C 2.420 178.779 176.600 -0.402 0.000 0.994 12 E CA 1.907 58.016 56.400 -0.484 0.000 0.800 12 E CB -0.316 29.247 29.700 -0.229 0.000 0.752 12 E HN 0.542 nan 8.360 nan 0.000 0.447 13 S N 0.503 116.055 115.700 -0.246 0.000 2.419 13 S HA -0.123 4.347 4.470 0.001 0.000 0.233 13 S C 1.844 176.303 174.600 -0.234 0.000 1.016 13 S CA 1.017 59.103 58.200 -0.190 0.000 0.974 13 S CB -0.108 63.024 63.200 -0.113 0.000 0.786 13 S HN 0.111 nan 8.310 nan 0.000 0.492 14 K N 1.230 121.444 120.400 -0.310 0.000 2.076 14 K HA 0.248 4.568 4.320 0.001 0.000 0.204 14 K C 2.393 178.724 176.600 -0.449 0.000 1.051 14 K CA 0.854 56.897 56.287 -0.408 0.000 0.949 14 K CB -0.405 31.771 32.500 -0.541 0.000 0.726 14 K HN 0.457 nan 8.250 nan 0.000 0.443 15 A N 0.925 123.421 122.820 -0.539 0.000 2.121 15 A HA -0.044 4.276 4.320 0.001 0.000 0.218 15 A C 2.106 179.572 177.584 -0.197 0.000 1.154 15 A CA 1.578 53.343 52.037 -0.453 0.000 0.679 15 A CB -0.384 17.817 19.000 -1.332 0.000 0.795 15 A HN 0.340 nan 8.150 nan 0.000 0.458 16 A N -0.112 122.566 122.820 -0.237 0.000 1.930 16 A HA 0.125 4.445 4.320 0.001 0.000 0.215 16 A C 2.047 179.567 177.584 -0.107 0.000 1.176 16 A CA 1.044 52.996 52.037 -0.140 0.000 0.632 16 A CB -0.409 18.508 19.000 -0.139 0.000 0.819 16 A HN 0.438 nan 8.150 nan 0.000 0.445 17 L N -0.934 120.202 121.223 -0.145 0.000 2.017 17 L HA -0.169 4.172 4.340 0.001 0.000 0.208 17 L C 2.426 179.204 176.870 -0.154 0.000 1.073 17 L CA 0.994 55.756 54.840 -0.132 0.000 0.745 17 L CB -0.902 41.062 42.059 -0.157 0.000 0.894 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 L N 0.418 121.520 121.223 -0.201 0.000 2.093 18 L HA -0.097 4.243 4.340 0.001 0.000 0.208 18 L C 2.864 179.669 176.870 -0.107 0.000 1.085 18 L CA 1.856 56.554 54.840 -0.237 0.000 0.755 18 L CB -1.117 40.825 42.059 -0.194 0.000 0.904 18 L HN 0.156 nan 8.230 nan 0.000 0.435 19 A N -0.664 122.144 122.820 -0.020 0.000 1.940 19 A HA -0.153 4.168 4.320 0.001 0.000 0.219 19 A C 2.421 179.996 177.584 -0.016 0.000 1.176 19 A CA 1.883 53.927 52.037 0.012 0.000 0.631 19 A CB -0.846 18.178 19.000 0.040 0.000 0.814 19 A HN 0.400 nan 8.150 nan 0.000 0.446 20 A N -0.280 122.520 122.820 -0.033 0.000 1.824 20 A HA -0.072 4.248 4.320 0.001 0.000 0.215 20 A C 2.231 179.800 177.584 -0.024 0.000 1.244 20 A CA 1.585 53.609 52.037 -0.022 0.000 0.604 20 A CB -0.792 18.195 19.000 -0.022 0.000 0.900 20 A HN 0.503 nan 8.150 nan 0.000 0.455 21 R N -0.070 120.407 120.500 -0.038 0.000 2.115 21 R HA -0.127 4.213 4.340 0.001 0.000 0.239 21 R C 1.508 177.790 176.300 -0.030 0.000 1.133 21 R CA 1.869 57.955 56.100 -0.023 0.000 0.935 21 R CB -0.965 29.317 30.300 -0.030 0.000 0.853 21 R HN 0.538 nan 8.270 nan 0.000 0.433 22 G N 0.181 108.934 108.800 -0.078 0.000 2.546 22 G HA2 0.357 4.317 3.960 0.001 0.000 0.239 22 G HA3 0.357 4.317 3.960 0.001 0.000 0.239 22 G C -2.403 172.468 174.900 -0.048 0.000 1.476 22 G CA -0.799 44.261 45.100 -0.067 0.000 1.064 22 G HN 0.346 nan 8.290 nan 0.000 0.561 23 P HA 0.271 nan 4.420 nan 0.000 0.287 23 P C -0.081 177.186 177.300 -0.056 0.000 1.290 23 P CA -0.518 62.553 63.100 -0.047 0.000 0.889 23 P CB 1.808 33.475 31.700 -0.055 0.000 1.190 24 E N -0.236 119.954 120.200 -0.018 0.000 2.516 24 E HA -0.066 4.284 4.350 0.001 0.000 0.199 24 E C 0.421 176.982 176.600 -0.065 0.000 1.069 24 E CA 0.705 57.117 56.400 0.020 0.000 0.876 24 E CB -0.338 29.410 29.700 0.080 0.000 0.843 24 E HN 0.417 nan 8.360 nan 0.000 0.530 25 E N 0.281 120.377 120.200 -0.173 0.000 3.368 25 E HA 0.004 4.354 4.350 0.001 0.000 0.320 25 E C -0.286 175.896 176.600 -0.698 0.000 1.507 25 E CA -0.418 55.713 56.400 -0.449 0.000 1.600 25 E CB 0.319 29.860 29.700 -0.265 0.000 1.117 25 E HN 0.183 nan 8.360 nan 0.000 0.726 26 L N 2.092 122.787 121.223 -0.879 0.000 2.325 26 L HA 0.182 4.522 4.340 0.001 0.000 0.284 26 L C -1.071 175.551 176.870 -0.414 0.000 1.089 26 L CA 0.296 54.736 54.840 -0.667 0.000 0.836 26 L CB -0.155 41.551 42.059 -0.589 0.000 1.184 26 L HN 0.209 nan 8.230 nan 0.000 0.444 27 L N 5.332 126.246 121.223 -0.516 0.000 2.307 27 L HA 0.620 4.960 4.340 0.001 0.000 0.284 27 L C -0.457 176.120 176.870 -0.488 0.000 1.023 27 L CA -0.193 54.338 54.840 -0.515 0.000 0.810 27 L CB 1.494 43.152 42.059 -0.668 0.000 1.231 27 L HN 0.515 nan 8.230 nan 0.000 0.423 28 c N 2.817 121.359 118.600 -0.097 0.000 2.712 28 c HA 0.896 5.466 4.570 0.001 0.000 0.308 28 c C -0.622 173.666 174.090 0.331 0.000 1.201 28 c CA -0.895 55.482 56.329 0.082 0.000 1.554 28 c CB 1.173 43.733 42.510 0.083 0.000 2.117 28 c HN 0.748 nan 8.230 nan 0.000 0.480 29 F N -0.378 119.724 119.950 0.254 0.000 2.665 29 F HA 0.719 5.246 4.527 0.000 0.000 0.308 29 F C -0.799 175.136 175.800 0.226 0.000 1.112 29 F CA -0.572 57.607 58.000 0.298 0.000 0.972 29 F CB 1.084 40.304 39.000 0.366 0.000 1.295 29 F HN 0.480 nan 8.300 nan 0.000 0.440 30 T N 0.969 115.736 114.554 0.356 0.000 2.888 30 T HA 0.447 4.797 4.350 0.001 0.000 0.284 30 T C 0.008 174.893 174.700 0.308 0.000 1.017 30 T CA -0.218 61.999 62.100 0.196 0.000 1.022 30 T CB 1.700 70.622 68.868 0.091 0.000 1.013 30 T HN 0.896 nan 8.240 nan 0.000 0.465 31 E N 2.263 122.605 120.200 0.235 0.000 2.290 31 E HA 0.203 4.554 4.350 0.001 0.000 0.199 31 E C 1.355 178.018 176.600 0.105 0.000 0.912 31 E CA 0.060 56.588 56.400 0.214 0.000 0.924 31 E CB 0.626 30.468 29.700 0.237 0.000 0.901 31 E HN 0.472 nan 8.360 nan 0.000 0.487 32 R N 0.212 120.755 120.500 0.071 0.000 2.600 32 R HA 0.327 4.667 4.340 0.001 0.000 0.392 32 R C 0.196 176.503 176.300 0.013 0.000 1.032 32 R CA 0.012 56.133 56.100 0.035 0.000 1.139 32 R CB 0.634 30.956 30.300 0.036 0.000 1.400 32 R HN 0.001 nan 8.270 nan 0.000 0.566 33 L N 1.026 122.258 121.223 0.014 0.000 4.884 33 L HA -0.303 4.037 4.340 0.001 0.000 0.430 33 L C 0.309 177.171 176.870 -0.013 0.000 1.087 33 L CA 1.734 56.572 54.840 -0.003 0.000 1.033 33 L CB -0.760 41.292 42.059 -0.011 0.000 2.030 33 L HN 0.453 nan 8.230 nan 0.000 0.762 34 E N -0.174 120.023 120.200 -0.005 0.000 3.157 34 E HA 0.288 4.638 4.350 0.001 0.000 0.203 34 E C -0.424 176.167 176.600 -0.014 0.000 0.982 34 E CA -0.103 56.290 56.400 -0.010 0.000 1.217 34 E CB 0.569 30.268 29.700 -0.000 0.000 1.123 34 E HN 0.466 nan 8.360 nan 0.000 0.457 35 D N 0.172 120.560 120.400 -0.021 0.000 2.710 35 D HA 0.430 5.071 4.640 0.001 0.000 0.276 35 D C -1.213 175.058 176.300 -0.048 0.000 1.267 35 D CA -0.673 53.308 54.000 -0.032 0.000 0.772 35 D CB 1.533 42.322 40.800 -0.018 0.000 1.299 35 D HN 0.122 nan 8.370 nan 0.000 0.421 36 L N 0.089 121.267 121.223 -0.075 0.000 2.666 36 L HA 0.546 4.886 4.340 0.001 0.000 0.259 36 L C -2.160 174.657 176.870 -0.088 0.000 0.919 36 L CA -0.507 54.278 54.840 -0.092 0.000 0.927 36 L CB 1.745 43.758 42.059 -0.078 0.000 1.423 36 L HN 0.537 nan 8.230 nan 0.000 0.426 37 V N 4.694 124.521 119.914 -0.144 0.000 2.656 37 V HA 0.784 4.904 4.120 0.001 0.000 0.307 37 V C -0.951 175.248 176.094 0.174 0.000 1.051 37 V CA -0.234 62.073 62.300 0.013 0.000 0.893 37 V CB 1.774 33.521 31.823 -0.127 0.000 0.999 37 V HN 0.963 nan 8.190 nan 0.000 0.426 38 c N 6.581 125.411 118.600 0.383 0.000 2.614 38 c HA 0.977 5.548 4.570 0.001 0.000 0.320 38 c C -0.625 173.770 174.090 0.508 0.000 1.200 38 c CA -0.805 55.712 56.329 0.312 0.000 1.700 38 c CB 0.911 43.623 42.510 0.338 0.000 2.275 38 c HN 0.962 nan 8.230 nan 0.000 0.492 39 F N -0.196 119.940 119.950 0.310 0.000 2.858 39 F HA 0.830 5.358 4.527 0.000 0.000 0.319 39 F C -1.570 174.429 175.800 0.331 0.000 1.166 39 F CA -1.351 56.857 58.000 0.347 0.000 0.899 39 F CB 0.615 39.864 39.000 0.414 0.000 1.332 39 F HN 0.772 nan 8.300 nan 0.000 0.461 40 W N 0.428 121.908 121.300 0.300 0.000 3.419 40 W HA 0.808 5.469 4.660 0.000 0.000 0.298 40 W C -2.170 174.540 176.519 0.319 0.000 1.260 40 W CA -0.880 56.539 57.345 0.123 0.000 1.199 40 W CB 1.199 30.585 29.460 -0.123 0.000 1.349 40 W HN 0.818 nan 8.180 nan 0.000 0.557 41 E N 1.560 121.974 120.200 0.357 0.000 2.232 41 E HA 0.623 4.973 4.350 0.001 0.000 0.265 41 E C -0.928 175.895 176.600 0.371 0.000 1.001 41 E CA -0.763 55.788 56.400 0.251 0.000 0.870 41 E CB 1.920 31.738 29.700 0.197 0.000 1.175 41 E HN 0.475 nan 8.360 nan 0.000 0.407 42 E N -0.339 120.048 120.200 0.312 0.000 2.400 42 E HA 0.497 4.848 4.350 0.001 0.000 0.285 42 E C -1.587 175.169 176.600 0.260 0.000 1.005 42 E CA -1.143 55.462 56.400 0.342 0.000 0.816 42 E CB 0.683 30.675 29.700 0.487 0.000 1.220 42 E HN 0.494 nan 8.360 nan 0.000 0.426 43 A N 2.261 125.206 122.820 0.207 0.000 2.540 43 A HA 0.348 4.669 4.320 0.001 0.000 0.268 43 A C 0.912 178.598 177.584 0.170 0.000 1.061 43 A CA 0.661 52.792 52.037 0.157 0.000 0.821 43 A CB -0.870 18.207 19.000 0.129 0.000 0.970 43 A HN 0.974 nan 8.150 nan 0.000 0.524 44 A N 3.614 126.517 122.820 0.139 0.000 2.591 44 A HA 0.324 4.644 4.320 0.001 0.000 0.244 44 A C 1.274 178.932 177.584 0.123 0.000 1.031 44 A CA 0.836 52.949 52.037 0.127 0.000 0.767 44 A CB -0.054 18.993 19.000 0.078 0.000 0.942 44 A HN 1.488 nan 8.150 nan 0.000 0.514 45 S N 2.061 117.848 115.700 0.144 0.000 2.965 45 S HA 0.720 5.191 4.470 0.001 0.000 0.165 45 S C 0.335 174.987 174.600 0.085 0.000 0.735 45 S CA 0.758 59.030 58.200 0.120 0.000 0.985 45 S CB 0.233 63.522 63.200 0.149 0.000 0.675 45 S HN 2.424 nan 8.310 nan 0.000 0.592 46 A N -0.431 122.439 122.820 0.083 0.000 2.528 46 A HA 0.568 4.888 4.320 0.001 0.000 0.306 46 A C 0.414 178.031 177.584 0.055 0.000 1.042 46 A CA -0.014 52.058 52.037 0.058 0.000 0.950 46 A CB -0.223 18.804 19.000 0.044 0.000 1.374 46 A HN 2.069 nan 8.150 nan 0.000 0.387 47 G N 0.655 109.485 108.800 0.049 0.000 2.682 47 G HA2 0.186 4.147 3.960 0.001 0.000 0.256 47 G HA3 0.186 4.147 3.960 0.001 0.000 0.256 47 G C 0.702 175.639 174.900 0.062 0.000 1.333 47 G CA 0.253 45.379 45.100 0.044 0.000 0.904 47 G HN 2.368 nan 8.290 nan 0.000 0.569 48 V N -0.583 119.361 119.914 0.050 0.000 5.043 48 V HA -0.220 3.901 4.120 0.001 0.000 0.267 48 V C 2.314 178.483 176.094 0.124 0.000 0.597 48 V CA 2.249 64.581 62.300 0.053 0.000 0.703 48 V CB -2.126 29.705 31.823 0.013 0.000 0.558 48 V HN 2.377 nan 8.190 nan 0.000 1.038 49 G N 1.153 110.036 108.800 0.139 0.000 2.611 49 G HA2 0.026 3.986 3.960 0.001 0.000 0.147 49 G HA3 0.026 3.986 3.960 0.001 0.000 0.147 49 G C -0.334 174.814 174.900 0.413 0.000 1.798 49 G CA 0.904 46.131 45.100 0.212 0.000 0.973 49 G HN 0.520 nan 8.290 nan 0.000 0.416 50 P HA -0.124 nan 4.420 nan 0.000 0.218 50 P C 1.841 179.330 177.300 0.315 0.000 1.147 50 P CA 1.819 65.150 63.100 0.386 0.000 0.827 50 P CB -0.332 31.446 31.700 0.131 0.000 0.778 51 G N -0.646 108.267 108.800 0.187 0.000 2.443 51 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 51 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 51 G C 1.559 176.482 174.900 0.038 0.000 1.131 51 G CA 0.273 45.433 45.100 0.100 0.000 0.775 51 G HN 0.280 nan 8.290 nan 0.000 0.547 52 Q N -0.982 118.820 119.800 0.004 0.000 2.268 52 Q HA -0.095 4.245 4.340 0.001 0.000 0.210 52 Q C -0.212 175.385 176.000 -0.672 0.000 0.988 52 Q CA 1.078 56.660 55.803 -0.367 0.000 0.883 52 Q CB -0.073 28.373 28.738 -0.487 0.000 0.911 52 Q HN 0.650 nan 8.270 nan 0.000 0.430 53 Y N -2.164 118.197 120.300 0.101 0.000 2.638 53 Y HA 0.390 4.940 4.550 0.000 0.000 0.339 53 Y C -0.506 175.469 175.900 0.125 0.000 1.084 53 Y CA -1.317 56.833 58.100 0.084 0.000 1.068 53 Y CB 1.783 40.315 38.460 0.120 0.000 1.294 53 Y HN -0.233 nan 8.280 nan 0.000 0.480 54 S N 1.181 117.055 115.700 0.290 0.000 2.605 54 S HA 0.572 5.042 4.470 0.001 0.000 0.308 54 S C -1.601 173.190 174.600 0.318 0.000 1.113 54 S CA -0.576 57.763 58.200 0.232 0.000 1.049 54 S CB 1.023 64.292 63.200 0.115 0.000 1.001 54 S HN 0.484 nan 8.310 nan 0.000 0.480 55 F N 3.163 123.215 119.950 0.170 0.000 2.361 55 F HA 0.679 5.207 4.527 0.001 0.000 0.364 55 F C -0.287 175.629 175.800 0.194 0.000 1.120 55 F CA -1.185 56.932 58.000 0.196 0.000 1.102 55 F CB 0.902 40.054 39.000 0.253 0.000 1.183 55 F HN 0.669 nan 8.300 nan 0.000 0.476 56 S N 6.248 122.283 115.700 0.558 0.000 2.537 56 S HA 0.739 5.209 4.470 0.001 0.000 0.301 56 S C -1.359 173.535 174.600 0.490 0.000 1.092 56 S CA -0.347 58.035 58.200 0.302 0.000 1.048 56 S CB 1.544 64.848 63.200 0.173 0.000 1.053 56 S HN 0.596 nan 8.310 nan 0.000 0.501 57 Y N 0.216 120.676 120.300 0.266 0.000 2.615 57 Y HA 0.757 5.308 4.550 0.000 0.000 0.341 57 Y C -0.922 174.966 175.900 -0.020 0.000 1.089 57 Y CA -1.031 57.177 58.100 0.181 0.000 1.049 57 Y CB 1.320 39.737 38.460 -0.071 0.000 1.296 57 Y HN 0.534 nan 8.280 nan 0.000 0.470 58 Q N 2.824 122.535 119.800 -0.149 0.000 2.296 58 Q HA 0.431 4.772 4.340 0.001 0.000 0.254 58 Q C -2.226 173.616 176.000 -0.263 0.000 0.936 58 Q CA -0.548 54.939 55.803 -0.526 0.000 0.834 58 Q CB 1.854 29.684 28.738 -1.512 0.000 1.340 58 Q HN 0.986 nan 8.270 nan 0.000 0.428 59 L N 2.949 124.099 121.223 -0.122 0.000 2.380 59 L HA 0.253 4.594 4.340 0.001 0.000 0.273 59 L C 0.587 177.364 176.870 -0.155 0.000 1.138 59 L CA -0.064 54.719 54.840 -0.095 0.000 0.832 59 L CB 0.956 42.994 42.059 -0.035 0.000 1.124 59 L HN 0.702 nan 8.230 nan 0.000 0.454 60 E N 3.444 123.562 120.200 -0.136 0.000 2.708 60 E HA -0.194 4.157 4.350 0.001 0.000 0.260 60 E C -0.214 176.325 176.600 -0.102 0.000 0.937 60 E CA 0.535 56.863 56.400 -0.120 0.000 0.953 60 E CB 0.204 29.856 29.700 -0.080 0.000 0.915 60 E HN 0.620 nan 8.360 nan 0.000 0.487 61 D N 2.083 122.418 120.400 -0.107 0.000 3.077 61 D HA -0.163 4.478 4.640 0.001 0.000 0.212 61 D C -0.628 175.618 176.300 -0.090 0.000 1.125 61 D CA 1.270 55.222 54.000 -0.081 0.000 0.970 61 D CB -0.700 40.070 40.800 -0.050 0.000 1.110 61 D HN 0.577 nan 8.370 nan 0.000 0.419 62 E N 0.076 120.196 120.200 -0.133 0.000 2.320 62 E HA 0.485 4.835 4.350 0.001 0.000 0.264 62 E C -2.468 174.022 176.600 -0.184 0.000 0.923 62 E CA -1.765 54.560 56.400 -0.125 0.000 0.796 62 E CB 2.123 31.761 29.700 -0.102 0.000 1.262 62 E HN -0.084 nan 8.360 nan 0.000 0.428 63 P HA 0.003 nan 4.420 nan 0.000 0.272 63 P C -0.858 176.342 177.300 -0.166 0.000 1.223 63 P CA -0.154 62.880 63.100 -0.109 0.000 0.784 63 P CB 0.391 32.066 31.700 -0.041 0.000 0.923 64 W N 2.594 123.818 121.300 -0.126 0.000 2.322 64 W HA 0.095 4.755 4.660 0.001 0.000 0.328 64 W C 1.025 177.379 176.519 -0.274 0.000 1.395 64 W CA 0.266 57.502 57.345 -0.181 0.000 1.267 64 W CB 0.298 29.687 29.460 -0.118 0.000 1.259 64 W HN 0.148 nan 8.180 nan 0.000 0.560 65 K N 3.388 123.627 120.400 -0.267 0.000 2.295 65 K HA 0.672 4.993 4.320 0.001 0.000 0.239 65 K C -0.770 175.581 176.600 -0.414 0.000 0.991 65 K CA -1.164 54.842 56.287 -0.469 0.000 0.845 65 K CB 1.882 33.832 32.500 -0.918 0.000 1.197 65 K HN 0.282 nan 8.250 nan 0.000 0.441 66 L N 0.336 121.416 121.223 -0.239 0.000 2.330 66 L HA 0.481 4.822 4.340 0.001 0.000 0.271 66 L C -0.829 176.026 176.870 -0.025 0.000 1.013 66 L CA -0.963 53.824 54.840 -0.088 0.000 0.816 66 L CB 1.949 43.993 42.059 -0.025 0.000 1.287 66 L HN 0.645 nan 8.230 nan 0.000 0.435 67 c N 3.454 122.046 118.600 -0.015 0.000 2.455 67 c HA 0.372 4.942 4.570 0.001 0.000 0.321 67 c C 0.188 174.258 174.090 -0.033 0.000 1.102 67 c CA -1.065 55.241 56.329 -0.038 0.000 1.413 67 c CB -0.105 42.251 42.510 -0.257 0.000 1.952 67 c HN 0.811 nan 8.230 nan 0.000 0.428 68 R N 4.161 124.615 120.500 -0.077 0.000 2.486 68 R HA 0.049 4.389 4.340 0.001 0.000 0.304 68 R C -0.346 175.722 176.300 -0.385 0.000 0.913 68 R CA -0.079 55.923 56.100 -0.164 0.000 1.124 68 R CB 0.052 30.252 30.300 -0.166 0.000 0.891 68 R HN 0.462 nan 8.270 nan 0.000 0.410 69 L N 3.064 124.134 121.223 -0.254 0.000 2.399 69 L HA 0.311 4.651 4.340 0.001 0.000 0.266 69 L C 0.231 176.738 176.870 -0.606 0.000 1.114 69 L CA -0.685 53.976 54.840 -0.298 0.000 0.804 69 L CB 0.883 43.016 42.059 0.123 0.000 1.146 69 L HN 0.650 nan 8.230 nan 0.000 0.451 70 H N 1.023 119.780 119.070 -0.522 0.000 2.690 70 H HA 0.483 5.039 4.556 0.000 0.000 0.368 70 H C -0.779 174.269 175.328 -0.467 0.000 1.150 70 H CA -0.803 54.856 56.048 -0.649 0.000 1.174 70 H CB 2.142 31.088 29.762 -1.361 0.000 1.684 70 H HN 0.429 nan 8.280 nan 0.000 0.538 71 Q N 2.147 121.841 119.800 -0.177 0.000 2.301 71 Q HA 0.807 5.148 4.340 0.001 0.000 0.267 71 Q C -1.615 174.356 176.000 -0.048 0.000 1.035 71 Q CA -1.050 54.548 55.803 -0.342 0.000 0.856 71 Q CB 2.244 30.714 28.738 -0.446 0.000 1.337 71 Q HN 0.793 nan 8.270 nan 0.000 0.450 72 A N 3.208 125.987 122.820 -0.069 0.000 2.604 72 A HA 0.653 4.973 4.320 0.001 0.000 0.295 72 A C -2.760 174.812 177.584 -0.021 0.000 1.067 72 A CA -1.234 50.828 52.037 0.041 0.000 0.683 72 A CB 1.870 20.979 19.000 0.180 0.000 1.281 72 A HN 0.623 nan 8.150 nan 0.000 0.407 73 P HA 0.258 nan 4.420 nan 0.000 0.274 73 P C 0.217 177.504 177.300 -0.021 0.000 1.470 73 P CA 0.190 63.281 63.100 -0.016 0.000 1.001 73 P CB 0.282 31.976 31.700 -0.010 0.000 1.332 74 T N 0.258 114.798 114.554 -0.023 0.000 2.888 74 T HA 0.258 4.608 4.350 0.001 0.000 0.301 74 T C 1.014 175.696 174.700 -0.031 0.000 1.001 74 T CA -0.530 61.547 62.100 -0.039 0.000 1.147 74 T CB 0.364 69.216 68.868 -0.025 0.000 0.931 74 T HN 0.314 nan 8.240 nan 0.000 0.541 75 A N 3.498 126.291 122.820 -0.045 0.000 2.626 75 A HA 0.258 4.578 4.320 0.001 0.000 0.238 75 A C 1.596 179.164 177.584 -0.025 0.000 1.641 75 A CA -0.209 51.808 52.037 -0.034 0.000 1.449 75 A CB -0.800 18.174 19.000 -0.044 0.000 0.888 75 A HN 0.880 nan 8.150 nan 0.000 0.628 76 R N -1.598 118.893 120.500 -0.014 0.000 2.561 76 R HA 0.323 4.663 4.340 0.001 0.000 0.213 76 R C 1.209 177.513 176.300 0.008 0.000 0.885 76 R CA 0.948 57.047 56.100 -0.003 0.000 1.002 76 R CB 0.616 30.916 30.300 0.001 0.000 1.432 76 R HN 0.831 nan 8.270 nan 0.000 0.651 77 G N -0.773 108.033 108.800 0.010 0.000 2.198 77 G HA2 0.035 3.995 3.960 0.001 0.000 0.156 77 G HA3 0.035 3.995 3.960 0.001 0.000 0.156 77 G C -0.016 174.902 174.900 0.031 0.000 1.012 77 G CA -0.148 44.962 45.100 0.018 0.000 0.692 77 G HN 0.490 nan 8.290 nan 0.000 0.492 78 A N -1.073 121.767 122.820 0.035 0.000 2.468 78 A HA 0.975 5.295 4.320 0.001 0.000 0.270 78 A C -0.397 177.212 177.584 0.042 0.000 1.217 78 A CA -0.195 51.877 52.037 0.057 0.000 0.908 78 A CB 1.907 20.955 19.000 0.079 0.000 1.423 78 A HN 1.536 nan 8.150 nan 0.000 0.459 79 V N 0.240 120.192 119.914 0.064 0.000 2.588 79 V HA 0.646 4.767 4.120 0.001 0.000 0.304 79 V C -0.373 175.719 176.094 -0.003 0.000 1.042 79 V CA -0.732 61.563 62.300 -0.008 0.000 0.877 79 V CB 1.483 33.272 31.823 -0.058 0.000 0.996 79 V HN 0.954 nan 8.190 nan 0.000 0.425 80 R N 5.523 125.988 120.500 -0.059 0.000 2.393 80 R HA 0.530 4.870 4.340 0.001 0.000 0.310 80 R C -1.864 174.375 176.300 -0.102 0.000 0.968 80 R CA -0.430 55.672 56.100 0.002 0.000 0.867 80 R CB 1.183 31.522 30.300 0.065 0.000 1.124 80 R HN 0.556 nan 8.270 nan 0.000 0.450 81 F N 5.359 125.076 119.950 -0.388 0.000 2.415 81 F HA 0.474 5.002 4.527 0.000 0.000 0.348 81 F C -0.184 175.556 175.800 -0.100 0.000 1.119 81 F CA -0.264 57.447 58.000 -0.483 0.000 1.069 81 F CB 1.113 39.292 39.000 -1.368 0.000 1.124 81 F HN 0.448 nan 8.300 nan 0.000 0.472 82 W N 3.292 124.670 121.300 0.130 0.000 3.033 82 W HA 0.658 5.318 4.660 0.000 0.000 0.336 82 W C -1.931 174.728 176.519 0.234 0.000 1.173 82 W CA -2.033 55.479 57.345 0.278 0.000 1.185 82 W CB 0.929 30.577 29.460 0.314 0.000 1.425 82 W HN 0.742 nan 8.180 nan 0.000 0.536 83 c N 1.772 120.644 118.600 0.453 0.000 2.535 83 c HA 0.761 5.331 4.570 0.001 0.000 0.319 83 c C -0.691 173.596 174.090 0.328 0.000 1.171 83 c CA -0.174 56.285 56.329 0.217 0.000 1.394 83 c CB 1.451 44.195 42.510 0.390 0.000 1.990 83 c HN 0.634 nan 8.230 nan 0.000 0.466 84 S N 5.062 120.898 115.700 0.226 0.000 2.448 84 S HA 0.461 4.931 4.470 0.001 0.000 0.320 84 S C -0.152 174.461 174.600 0.022 0.000 1.071 84 S CA -0.391 57.915 58.200 0.177 0.000 1.113 84 S CB 0.432 63.793 63.200 0.269 0.000 0.972 84 S HN 0.798 nan 8.310 nan 0.000 0.465 85 L N 5.232 126.409 121.223 -0.076 0.000 2.525 85 L HA 0.171 4.511 4.340 0.001 0.000 0.278 85 L C -1.971 174.836 176.870 -0.106 0.000 1.218 85 L CA -1.148 53.569 54.840 -0.206 0.000 0.878 85 L CB 0.312 42.178 42.059 -0.323 0.000 1.127 85 L HN 0.373 nan 8.230 nan 0.000 0.492 86 P HA 0.026 nan 4.420 nan 0.000 0.265 86 P C 0.756 178.038 177.300 -0.030 0.000 1.193 86 P CA 0.004 63.097 63.100 -0.011 0.000 0.765 86 P CB 0.553 32.275 31.700 0.038 0.000 0.823 87 T N 2.225 116.770 114.554 -0.015 0.000 2.737 87 T HA -0.235 4.115 4.350 0.001 0.000 0.269 87 T C 1.722 176.411 174.700 -0.017 0.000 1.040 87 T CA 2.011 64.100 62.100 -0.018 0.000 1.142 87 T CB -0.541 68.324 68.868 -0.006 0.000 0.861 87 T HN 0.503 nan 8.240 nan 0.000 0.456 88 A N 1.198 124.016 122.820 -0.004 0.000 2.125 88 A HA -0.098 4.222 4.320 0.001 0.000 0.219 88 A C 1.741 179.324 177.584 -0.002 0.000 1.156 88 A CA 1.295 53.334 52.037 0.002 0.000 0.671 88 A CB -0.190 18.818 19.000 0.013 0.000 0.794 88 A HN 0.368 nan 8.150 nan 0.000 0.459 89 D N -0.782 119.609 120.400 -0.015 0.000 2.402 89 D HA 0.037 4.678 4.640 0.001 0.000 0.216 89 D C 0.760 177.007 176.300 -0.087 0.000 1.128 89 D CA 0.926 54.910 54.000 -0.027 0.000 0.833 89 D CB 0.109 40.915 40.800 0.009 0.000 0.971 89 D HN 0.515 nan 8.370 nan 0.000 0.503 90 T N -1.329 113.179 114.554 -0.078 0.000 3.332 90 T HA 0.182 4.532 4.350 0.001 0.000 0.246 90 T C 0.593 175.242 174.700 -0.086 0.000 0.943 90 T CA -0.481 61.566 62.100 -0.090 0.000 0.922 90 T CB -0.369 68.456 68.868 -0.072 0.000 1.086 90 T HN -0.300 nan 8.240 nan 0.000 0.590 91 S N 2.180 117.830 115.700 -0.083 0.000 2.516 91 S HA 0.292 4.763 4.470 0.001 0.000 0.282 91 S C 0.665 175.170 174.600 -0.159 0.000 1.286 91 S CA -0.500 57.647 58.200 -0.089 0.000 1.066 91 S CB 0.636 63.806 63.200 -0.050 0.000 0.884 91 S HN 0.585 nan 8.310 nan 0.000 0.491 92 S N 1.766 117.301 115.700 -0.275 0.000 2.614 92 S HA 0.422 4.893 4.470 0.001 0.000 0.265 92 S C 0.285 174.566 174.600 -0.531 0.000 1.303 92 S CA -0.468 57.356 58.200 -0.627 0.000 1.000 92 S CB -0.172 62.298 63.200 -1.216 0.000 0.935 92 S HN 0.674 nan 8.310 nan 0.000 0.551 93 F N -1.258 118.715 119.950 0.038 0.000 3.006 93 F HA -0.152 4.375 4.527 0.001 0.000 0.289 93 F C 0.052 175.920 175.800 0.114 0.000 0.772 93 F CA 0.187 58.243 58.000 0.094 0.000 1.162 93 F CB -2.244 36.743 39.000 -0.023 0.000 1.382 93 F HN 0.244 nan 8.300 nan 0.000 0.406 94 V N 0.916 120.869 119.914 0.064 0.000 2.531 94 V HA 0.653 4.774 4.120 0.001 0.000 0.301 94 V C -2.138 173.749 176.094 -0.346 0.000 1.034 94 V CA -2.321 59.941 62.300 -0.063 0.000 0.865 94 V CB 2.011 33.812 31.823 -0.038 0.000 0.995 94 V HN -0.132 nan 8.190 nan 0.000 0.424 95 P HA 0.098 nan 4.420 nan 0.000 0.260 95 P C -0.789 176.358 177.300 -0.256 0.000 1.185 95 P CA 0.427 63.245 63.100 -0.469 0.000 0.763 95 P CB 0.196 31.775 31.700 -0.202 0.000 0.776 96 L N 3.632 124.720 121.223 -0.227 0.000 2.295 96 L HA 0.318 4.658 4.340 0.001 0.000 0.281 96 L C 0.297 177.161 176.870 -0.010 0.000 1.018 96 L CA -0.572 54.209 54.840 -0.098 0.000 0.841 96 L CB 0.849 42.856 42.059 -0.087 0.000 1.218 96 L HN 0.344 nan 8.230 nan 0.000 0.424 97 E N 5.171 125.381 120.200 0.015 0.000 2.167 97 E HA 0.457 4.807 4.350 0.001 0.000 0.284 97 E C -1.316 175.464 176.600 0.300 0.000 1.016 97 E CA -0.549 55.935 56.400 0.141 0.000 0.817 97 E CB 1.050 30.819 29.700 0.116 0.000 1.080 97 E HN 0.530 nan 8.360 nan 0.000 0.397 98 L N 4.106 125.564 121.223 0.392 0.000 2.334 98 L HA 0.677 5.017 4.340 0.001 0.000 0.273 98 L C -0.020 177.165 176.870 0.526 0.000 1.013 98 L CA -0.949 54.220 54.840 0.548 0.000 0.816 98 L CB 1.823 44.167 42.059 0.475 0.000 1.278 98 L HN 0.413 nan 8.230 nan 0.000 0.431 99 R N 1.248 122.067 120.500 0.532 0.000 2.535 99 R HA 0.637 4.977 4.340 0.001 0.000 0.274 99 R C -1.757 174.655 176.300 0.188 0.000 1.090 99 R CA -0.617 55.650 56.100 0.278 0.000 0.930 99 R CB 2.868 33.254 30.300 0.143 0.000 1.223 99 R HN 0.355 nan 8.270 nan 0.000 0.441 100 V N 2.416 122.313 119.914 -0.027 0.000 2.448 100 V HA 0.475 4.595 4.120 0.001 0.000 0.295 100 V C -0.280 175.712 176.094 -0.171 0.000 1.025 100 V CA -0.438 61.765 62.300 -0.162 0.000 0.859 100 V CB 2.129 33.640 31.823 -0.519 0.000 0.988 100 V HN 0.736 nan 8.190 nan 0.000 0.431 101 T N 4.231 118.759 114.554 -0.044 0.000 2.807 101 T HA 0.702 5.053 4.350 0.001 0.000 0.279 101 T C 0.180 174.939 174.700 0.097 0.000 0.993 101 T CA -0.199 61.883 62.100 -0.030 0.000 0.970 101 T CB 1.722 70.566 68.868 -0.040 0.000 0.950 101 T HN 0.901 nan 8.240 nan 0.000 0.441 102 A N 1.933 124.791 122.820 0.064 0.000 2.313 102 A HA 0.727 5.047 4.320 0.001 0.000 0.261 102 A C 1.792 179.307 177.584 -0.115 0.000 1.090 102 A CA 0.025 52.070 52.037 0.013 0.000 0.807 102 A CB -0.272 18.719 19.000 -0.016 0.000 1.055 102 A HN 1.043 nan 8.150 nan 0.000 0.492 103 A N 0.703 123.382 122.820 -0.235 0.000 1.940 103 A HA -0.201 4.119 4.320 0.001 0.000 0.221 103 A C 2.404 179.930 177.584 -0.097 0.000 1.190 103 A CA 2.981 54.925 52.037 -0.154 0.000 0.647 103 A CB -1.351 17.546 19.000 -0.172 0.000 0.821 103 A HN 1.872 nan 8.150 nan 0.000 0.457 104 S N -1.778 113.866 115.700 -0.094 0.000 2.469 104 S HA 0.267 4.737 4.470 0.001 0.000 0.238 104 S C 1.516 176.076 174.600 -0.065 0.000 0.998 104 S CA 1.428 59.586 58.200 -0.070 0.000 0.957 104 S CB -0.461 62.700 63.200 -0.064 0.000 0.764 104 S HN 2.133 nan 8.310 nan 0.000 0.514 105 G N -0.005 108.753 108.800 -0.070 0.000 2.179 105 G HA2 0.027 3.987 3.960 0.001 0.000 0.220 105 G HA3 0.027 3.987 3.960 0.001 0.000 0.220 105 G C 0.118 174.971 174.900 -0.080 0.000 0.990 105 G CA -0.108 44.950 45.100 -0.071 0.000 0.646 105 G HN 1.275 nan 8.290 nan 0.000 0.517 106 A N 1.238 124.011 122.820 -0.079 0.000 2.327 106 A HA 0.776 5.096 4.320 0.001 0.000 0.283 106 A C -1.650 175.867 177.584 -0.111 0.000 1.127 106 A CA -1.155 50.829 52.037 -0.089 0.000 0.810 106 A CB 0.710 19.661 19.000 -0.082 0.000 1.066 106 A HN 0.197 nan 8.150 nan 0.000 0.492 107 P HA 0.207 nan 4.420 nan 0.000 0.276 107 P C -0.010 177.152 177.300 -0.229 0.000 1.230 107 P CA -0.091 62.916 63.100 -0.156 0.000 0.776 107 P CB 1.391 33.013 31.700 -0.129 0.000 0.888 108 R N 1.798 122.077 120.500 -0.368 0.000 2.164 108 R HA 0.141 4.481 4.340 0.001 0.000 0.198 108 R C -0.102 175.690 176.300 -0.847 0.000 1.028 108 R CA 0.735 56.411 56.100 -0.706 0.000 1.083 108 R CB 0.384 30.059 30.300 -1.042 0.000 1.026 108 R HN 0.468 nan 8.270 nan 0.000 0.514 109 Y N -0.751 119.376 120.300 -0.290 0.000 2.457 109 Y HA 0.379 4.929 4.550 0.001 0.000 0.343 109 Y C -0.884 174.989 175.900 -0.046 0.000 0.994 109 Y CA -1.089 56.879 58.100 -0.221 0.000 1.031 109 Y CB 1.522 39.758 38.460 -0.372 0.000 1.246 109 Y HN -0.005 nan 8.280 nan 0.000 0.449 110 H N 3.951 123.063 119.070 0.070 0.000 3.013 110 H HA 0.566 5.122 4.556 0.000 0.000 0.326 110 H C -1.124 174.243 175.328 0.066 0.000 0.973 110 H CA -0.653 55.435 56.048 0.067 0.000 1.369 110 H CB 0.825 30.617 29.762 0.051 0.000 1.598 110 H HN 0.715 nan 8.280 nan 0.000 0.518 111 R N 3.360 123.871 120.500 0.019 0.000 2.888 111 R HA 0.537 4.877 4.340 0.001 0.000 0.266 111 R C -1.500 174.778 176.300 -0.037 0.000 1.020 111 R CA -1.167 54.877 56.100 -0.092 0.000 0.963 111 R CB 2.823 33.113 30.300 -0.018 0.000 1.197 111 R HN 0.307 nan 8.270 nan 0.000 0.481 112 V N 4.033 123.915 119.914 -0.053 0.000 2.524 112 V HA 0.421 4.541 4.120 0.001 0.000 0.297 112 V C -0.230 175.873 176.094 0.016 0.000 1.035 112 V CA -0.582 61.716 62.300 -0.003 0.000 0.867 112 V CB 1.693 33.508 31.823 -0.012 0.000 1.004 112 V HN 0.639 nan 8.190 nan 0.000 0.426 113 I N 0.680 121.256 120.570 0.009 0.000 3.206 113 I HA 0.705 4.875 4.170 0.001 0.000 0.313 113 I C -0.793 175.299 176.117 -0.041 0.000 1.103 113 I CA -0.738 60.586 61.300 0.039 0.000 0.985 113 I CB 2.649 40.680 38.000 0.051 0.000 1.240 113 I HN 0.469 nan 8.210 nan 0.000 0.464 114 H N 2.711 121.775 119.070 -0.010 0.000 2.727 114 H HA 0.482 5.038 4.556 0.001 0.000 0.330 114 H C 0.694 175.989 175.328 -0.054 0.000 0.986 114 H CA -0.402 55.624 56.048 -0.036 0.000 1.251 114 H CB 2.605 32.349 29.762 -0.032 0.000 1.493 114 H HN 0.680 nan 8.280 nan 0.000 0.515 115 I N 2.361 122.918 120.570 -0.022 0.000 2.236 115 I HA -0.400 3.770 4.170 0.001 0.000 0.249 115 I C 1.788 177.891 176.117 -0.024 0.000 1.102 115 I CA 2.036 63.316 61.300 -0.034 0.000 1.365 115 I CB -0.194 37.752 38.000 -0.090 0.000 1.051 115 I HN 0.619 nan 8.210 nan 0.000 0.420 116 N N 0.537 119.184 118.700 -0.088 0.000 2.512 116 N HA -0.158 4.582 4.740 0.001 0.000 0.183 116 N C 1.315 176.863 175.510 0.063 0.000 1.073 116 N CA 0.625 53.659 53.050 -0.027 0.000 0.911 116 N CB -0.176 38.093 38.487 -0.362 0.000 0.964 116 N HN 0.413 nan 8.380 nan 0.000 0.447 117 E N -0.012 120.197 120.200 0.016 0.000 2.476 117 E HA 0.065 4.415 4.350 0.001 0.000 0.196 117 E C -0.103 176.436 176.600 -0.101 0.000 1.029 117 E CA -0.067 56.314 56.400 -0.032 0.000 0.896 117 E CB 0.780 30.470 29.700 -0.016 0.000 1.012 117 E HN 0.430 nan 8.360 nan 0.000 0.475 118 V N -1.458 118.431 119.914 -0.042 0.000 2.771 118 V HA 0.304 4.424 4.120 0.001 0.000 0.355 118 V C -0.051 176.099 176.094 0.092 0.000 1.289 118 V CA -0.861 61.438 62.300 -0.002 0.000 1.231 118 V CB 0.387 32.365 31.823 0.258 0.000 1.396 118 V HN -0.035 nan 8.190 nan 0.000 0.628 119 V N 2.102 121.969 119.914 -0.079 0.000 2.432 119 V HA 0.636 4.756 4.120 0.001 0.000 0.275 119 V C -0.443 175.687 176.094 0.060 0.000 1.043 119 V CA -0.324 62.009 62.300 0.054 0.000 0.925 119 V CB 1.510 33.337 31.823 0.006 0.000 0.985 119 V HN 0.634 nan 8.190 nan 0.000 0.466 120 L N 7.618 128.996 121.223 0.258 0.000 2.337 120 L HA 0.502 4.843 4.340 0.001 0.000 0.269 120 L C -0.408 176.533 176.870 0.118 0.000 1.018 120 L CA -0.570 54.389 54.840 0.199 0.000 0.876 120 L CB 1.034 43.139 42.059 0.077 0.000 1.236 120 L HN 0.689 nan 8.230 nan 0.000 0.436 121 L N 2.581 123.839 121.223 0.059 0.000 2.464 121 L HA 0.218 4.558 4.340 0.001 0.000 0.264 121 L C 0.253 177.156 176.870 0.056 0.000 1.199 121 L CA -0.451 54.419 54.840 0.051 0.000 0.818 121 L CB 0.289 42.356 42.059 0.013 0.000 1.102 121 L HN 0.484 nan 8.230 nan 0.000 0.473 122 D N 0.263 120.703 120.400 0.067 0.000 2.358 122 D HA 0.360 5.000 4.640 0.001 0.000 0.244 122 D C 0.026 176.366 176.300 0.067 0.000 1.163 122 D CA -0.085 53.954 54.000 0.064 0.000 0.945 122 D CB 1.114 41.957 40.800 0.072 0.000 1.152 122 D HN 0.604 nan 8.370 nan 0.000 0.451 123 A N 1.587 124.443 122.820 0.060 0.000 2.386 123 A HA 0.441 4.761 4.320 0.001 0.000 0.248 123 A C -2.184 175.461 177.584 0.101 0.000 1.082 123 A CA -0.920 51.156 52.037 0.064 0.000 0.789 123 A CB -0.234 18.797 19.000 0.052 0.000 1.025 123 A HN 0.338 nan 8.150 nan 0.000 0.490 124 P HA 0.282 nan 4.420 nan 0.000 0.269 124 P C -0.396 176.981 177.300 0.129 0.000 1.217 124 P CA 0.035 63.237 63.100 0.170 0.000 0.783 124 P CB 0.553 32.307 31.700 0.091 0.000 0.898 125 V N -2.771 117.238 119.914 0.159 0.000 3.074 125 V HA 0.876 4.996 4.120 0.001 0.000 0.314 125 V C 0.671 176.849 176.094 0.140 0.000 1.117 125 V CA -0.393 61.982 62.300 0.123 0.000 1.014 125 V CB 0.972 32.854 31.823 0.098 0.000 1.057 125 V HN 0.828 nan 8.190 nan 0.000 0.438 126 G N 1.074 109.938 108.800 0.107 0.000 2.246 126 G HA2 -0.175 3.785 3.960 0.001 0.000 0.273 126 G HA3 -0.175 3.785 3.960 0.001 0.000 0.273 126 G C -0.412 174.564 174.900 0.128 0.000 1.055 126 G CA 0.454 45.613 45.100 0.099 0.000 0.851 126 G HN 1.625 nan 8.290 nan 0.000 0.500 127 L N 0.933 122.243 121.223 0.144 0.000 2.477 127 L HA 0.568 4.909 4.340 0.001 0.000 0.272 127 L C 0.601 177.539 176.870 0.114 0.000 1.157 127 L CA 0.014 54.955 54.840 0.167 0.000 0.889 127 L CB 1.095 43.230 42.059 0.126 0.000 1.158 127 L HN 0.823 nan 8.230 nan 0.000 0.473 128 V N 2.781 122.753 119.914 0.097 0.000 2.876 128 V HA 1.008 5.128 4.120 0.001 0.000 0.312 128 V C -0.392 175.704 176.094 0.003 0.000 1.085 128 V CA -0.407 61.923 62.300 0.050 0.000 0.945 128 V CB 1.389 33.230 31.823 0.029 0.000 1.017 128 V HN 1.050 nan 8.190 nan 0.000 0.428 129 A N 4.623 127.435 122.820 -0.014 0.000 2.343 129 A HA 0.953 5.274 4.320 0.001 0.000 0.308 129 A C -0.189 177.374 177.584 -0.036 0.000 1.092 129 A CA -0.926 51.053 52.037 -0.097 0.000 0.751 129 A CB 1.286 20.185 19.000 -0.167 0.000 1.203 129 A HN 1.174 nan 8.150 nan 0.000 0.452 130 R N 1.879 122.347 120.500 -0.053 0.000 2.807 130 R HA 0.742 5.082 4.340 0.001 0.000 0.276 130 R C -1.498 174.792 176.300 -0.017 0.000 0.979 130 R CA -0.963 55.125 56.100 -0.020 0.000 0.928 130 R CB 0.930 31.217 30.300 -0.021 0.000 1.191 130 R HN 0.371 nan 8.270 nan 0.000 0.471 131 L N 2.378 123.603 121.223 0.003 0.000 2.313 131 L HA 0.329 4.669 4.340 0.001 0.000 0.282 131 L C 0.848 177.715 176.870 -0.006 0.000 1.092 131 L CA 0.006 54.851 54.840 0.008 0.000 0.831 131 L CB 0.633 42.702 42.059 0.018 0.000 1.159 131 L HN 0.983 nan 8.230 nan 0.000 0.442 132 A N 4.293 127.111 122.820 -0.003 0.000 2.504 132 A HA -0.005 4.315 4.320 0.001 0.000 0.257 132 A C 0.144 177.702 177.584 -0.042 0.000 1.136 132 A CA -0.092 51.935 52.037 -0.018 0.000 0.823 132 A CB -0.095 18.904 19.000 -0.001 0.000 1.085 132 A HN 0.758 nan 8.150 nan 0.000 0.521 133 D N 0.117 120.489 120.400 -0.046 0.000 2.402 133 D HA 0.244 4.885 4.640 0.001 0.000 0.235 133 D C 0.101 176.360 176.300 -0.070 0.000 1.226 133 D CA 0.179 54.151 54.000 -0.048 0.000 0.918 133 D CB 0.555 41.333 40.800 -0.036 0.000 1.043 133 D HN 0.653 nan 8.370 nan 0.000 0.506 134 E N 0.312 120.471 120.200 -0.069 0.000 3.426 134 E HA -0.272 4.078 4.350 0.001 0.000 0.291 134 E C 0.666 177.188 176.600 -0.131 0.000 0.898 134 E CA 1.306 57.659 56.400 -0.078 0.000 0.970 134 E CB -0.804 28.861 29.700 -0.057 0.000 1.489 134 E HN 0.578 nan 8.360 nan 0.000 0.461 135 S N -2.042 113.533 115.700 -0.208 0.000 2.483 135 S HA 0.319 4.790 4.470 0.001 0.000 0.221 135 S C 1.737 176.064 174.600 -0.455 0.000 1.030 135 S CA 0.296 58.236 58.200 -0.434 0.000 0.925 135 S CB 0.965 63.758 63.200 -0.680 0.000 0.795 135 S HN 0.715 nan 8.310 nan 0.000 0.511 136 G N 1.661 110.319 108.800 -0.237 0.000 2.179 136 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 136 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 136 G C -0.023 174.878 174.900 0.001 0.000 0.977 136 G CA 0.224 45.267 45.100 -0.096 0.000 0.641 136 G HN 0.568 nan 8.290 nan 0.000 0.533 137 H N -0.465 118.596 119.070 -0.015 0.000 2.671 137 H HA 0.497 5.053 4.556 0.001 0.000 0.372 137 H C 0.606 175.911 175.328 -0.039 0.000 1.227 137 H CA 0.107 56.139 56.048 -0.027 0.000 1.426 137 H CB 0.824 30.568 29.762 -0.030 0.000 1.480 137 H HN 0.114 nan 8.280 nan 0.000 0.611 138 V N 2.432 122.390 119.914 0.074 0.000 2.394 138 V HA 0.162 4.282 4.120 0.001 0.000 0.282 138 V C 0.082 176.131 176.094 -0.075 0.000 1.031 138 V CA -0.593 61.687 62.300 -0.034 0.000 0.881 138 V CB 1.492 33.253 31.823 -0.104 0.000 0.982 138 V HN 0.374 nan 8.190 nan 0.000 0.451 139 V N 6.866 126.731 119.914 -0.082 0.000 2.370 139 V HA 0.454 4.574 4.120 0.001 0.000 0.283 139 V C -0.125 175.893 176.094 -0.126 0.000 1.023 139 V CA -0.462 61.788 62.300 -0.082 0.000 0.857 139 V CB 1.575 33.366 31.823 -0.053 0.000 0.985 139 V HN 0.617 nan 8.190 nan 0.000 0.443 140 L N 6.428 127.587 121.223 -0.107 0.000 2.295 140 L HA 0.687 5.027 4.340 0.001 0.000 0.285 140 L C 0.020 176.901 176.870 0.019 0.000 1.035 140 L CA -0.566 54.248 54.840 -0.044 0.000 0.806 140 L CB 1.295 43.367 42.059 0.023 0.000 1.214 140 L HN 0.515 nan 8.230 nan 0.000 0.426 141 R N 2.993 123.510 120.500 0.028 0.000 2.750 141 R HA 0.628 4.969 4.340 0.001 0.000 0.281 141 R C -1.467 174.881 176.300 0.081 0.000 0.972 141 R CA -0.669 55.349 56.100 -0.136 0.000 0.912 141 R CB 2.714 32.925 30.300 -0.148 0.000 1.187 141 R HN 0.734 nan 8.270 nan 0.000 0.464 142 W N 0.889 122.114 121.300 -0.126 0.000 3.005 142 W HA 0.592 5.253 4.660 0.001 0.000 0.343 142 W C -1.997 174.452 176.519 -0.115 0.000 1.243 142 W CA -1.046 56.230 57.345 -0.114 0.000 1.186 142 W CB 0.617 29.993 29.460 -0.140 0.000 1.453 142 W HN 0.308 nan 8.180 nan 0.000 0.575 143 L N 3.157 124.499 121.223 0.197 0.000 2.331 143 L HA 0.615 4.955 4.340 0.001 0.000 0.275 143 L C -1.706 175.324 176.870 0.266 0.000 1.022 143 L CA -2.153 52.756 54.840 0.115 0.000 0.812 143 L CB 1.632 43.745 42.059 0.090 0.000 1.257 143 L HN 0.140 nan 8.230 nan 0.000 0.435 144 P HA 0.220 nan 4.420 nan 0.000 0.275 144 P C -2.692 174.754 177.300 0.244 0.000 1.266 144 P CA -1.845 61.467 63.100 0.354 0.000 0.793 144 P CB -0.469 31.421 31.700 0.316 0.000 1.074 145 P HA 0.104 nan 4.420 nan 0.000 0.262 145 P C -2.235 175.130 177.300 0.109 0.000 1.182 145 P CA -0.276 62.911 63.100 0.145 0.000 0.761 145 P CB -1.328 30.440 31.700 0.113 0.000 0.795 146 P HA 0.018 nan 4.420 nan 0.000 0.269 146 P C -0.128 177.206 177.300 0.057 0.000 1.215 146 P CA 0.190 63.332 63.100 0.070 0.000 0.780 146 P CB 0.109 31.845 31.700 0.061 0.000 0.898 147 E N -1.780 118.448 120.200 0.047 0.000 2.440 147 E HA -0.178 4.172 4.350 0.001 0.000 0.246 147 E C -0.692 175.929 176.600 0.035 0.000 1.165 147 E CA 0.679 57.102 56.400 0.038 0.000 0.726 147 E CB -2.229 27.492 29.700 0.035 0.000 1.271 147 E HN 0.432 nan 8.360 nan 0.000 0.397 148 T N 0.981 115.558 114.554 0.037 0.000 2.807 148 T HA 0.472 4.822 4.350 0.001 0.000 0.279 148 T C -1.896 172.811 174.700 0.012 0.000 0.993 148 T CA -1.276 60.838 62.100 0.024 0.000 0.970 148 T CB 2.040 70.925 68.868 0.029 0.000 0.950 148 T HN -0.016 nan 8.240 nan 0.000 0.441 149 P HA 0.351 nan 4.420 nan 0.000 0.293 149 P C 0.233 177.501 177.300 -0.055 0.000 1.304 149 P CA -0.657 62.437 63.100 -0.011 0.000 0.767 149 P CB 0.372 32.071 31.700 -0.002 0.000 1.247 150 M N -1.828 117.746 119.600 -0.044 0.000 2.503 150 M HA -0.152 4.329 4.480 0.001 0.000 0.199 150 M C 1.026 177.295 176.300 -0.050 0.000 0.466 150 M CA 1.383 56.627 55.300 -0.092 0.000 0.510 150 M CB -3.391 28.989 32.600 -0.367 0.000 1.858 150 M HN 0.634 nan 8.290 nan 0.000 0.799 151 T N -3.536 111.026 114.554 0.013 0.000 2.929 151 T HA -0.096 4.255 4.350 0.001 0.000 0.271 151 T C 1.713 176.464 174.700 0.084 0.000 1.085 151 T CA 1.569 63.701 62.100 0.052 0.000 1.125 151 T CB -0.364 68.553 68.868 0.081 0.000 0.874 151 T HN 0.658 nan 8.240 nan 0.000 0.494 152 S N 0.892 116.657 115.700 0.107 0.000 2.474 152 S HA -0.102 4.368 4.470 0.001 0.000 0.235 152 S C 1.393 176.013 174.600 0.033 0.000 0.997 152 S CA 0.619 58.877 58.200 0.095 0.000 0.949 152 S CB -0.643 62.636 63.200 0.132 0.000 0.766 152 S HN 0.706 nan 8.310 nan 0.000 0.517 153 H N 0.185 119.224 119.070 -0.052 0.000 2.542 153 H HA 0.500 5.056 4.556 0.001 0.000 0.283 153 H C -0.351 174.884 175.328 -0.155 0.000 1.059 153 H CA -0.389 55.611 56.048 -0.079 0.000 1.162 153 H CB 0.115 29.805 29.762 -0.121 0.000 1.539 153 H HN 0.401 nan 8.280 nan 0.000 0.543 154 I N 3.157 123.686 120.570 -0.069 0.000 2.297 154 I HA 0.215 4.385 4.170 0.001 0.000 0.291 154 I C 0.258 176.165 176.117 -0.350 0.000 1.033 154 I CA -0.584 60.572 61.300 -0.239 0.000 1.253 154 I CB 0.662 38.518 38.000 -0.239 0.000 1.396 154 I HN 0.204 nan 8.210 nan 0.000 0.476 155 R N 5.193 125.489 120.500 -0.341 0.000 2.596 155 R HA 0.681 5.021 4.340 0.001 0.000 0.267 155 R C -1.476 174.623 176.300 -0.334 0.000 1.026 155 R CA -0.633 55.364 56.100 -0.171 0.000 1.087 155 R CB 0.893 31.178 30.300 -0.025 0.000 1.132 155 R HN 0.319 nan 8.270 nan 0.000 0.531 156 Y N -1.399 119.065 120.300 0.273 0.000 2.634 156 Y HA 0.419 4.969 4.550 0.001 0.000 0.340 156 Y C -0.495 175.503 175.900 0.163 0.000 1.058 156 Y CA -1.106 57.136 58.100 0.237 0.000 1.081 156 Y CB 2.368 40.913 38.460 0.141 0.000 1.295 156 Y HN 0.651 nan 8.280 nan 0.000 0.487 157 E N 0.995 121.226 120.200 0.052 0.000 2.260 157 E HA 0.578 4.928 4.350 0.001 0.000 0.266 157 E C -2.015 174.534 176.600 -0.085 0.000 0.887 157 E CA -0.547 55.785 56.400 -0.114 0.000 0.777 157 E CB 1.929 31.300 29.700 -0.550 0.000 1.205 157 E HN 0.460 nan 8.360 nan 0.000 0.414 158 V N 3.565 123.494 119.914 0.025 0.000 2.481 158 V HA 0.245 4.365 4.120 0.001 0.000 0.286 158 V C -0.289 175.892 176.094 0.145 0.000 1.042 158 V CA -0.509 61.829 62.300 0.065 0.000 0.928 158 V CB 1.678 33.516 31.823 0.025 0.000 0.986 158 V HN 0.729 nan 8.190 nan 0.000 0.462 159 D N 2.839 123.311 120.400 0.120 0.000 2.308 159 D HA 0.520 5.160 4.640 0.001 0.000 0.242 159 D C -0.966 175.318 176.300 -0.027 0.000 1.059 159 D CA -0.302 53.649 54.000 -0.082 0.000 0.830 159 D CB 1.912 42.359 40.800 -0.590 0.000 1.161 159 D HN 0.461 nan 8.370 nan 0.000 0.494 160 V N 3.521 123.436 119.914 0.002 0.000 2.483 160 V HA 0.809 4.930 4.120 0.001 0.000 0.297 160 V C -1.072 174.995 176.094 -0.046 0.000 1.027 160 V CA -0.164 62.147 62.300 0.019 0.000 0.855 160 V CB 1.212 33.138 31.823 0.171 0.000 0.995 160 V HN 0.675 nan 8.190 nan 0.000 0.424 161 S N 4.907 120.526 115.700 -0.135 0.000 2.569 161 S HA 1.045 5.515 4.470 0.001 0.000 0.280 161 S C -0.476 174.004 174.600 -0.201 0.000 1.111 161 S CA -0.060 58.064 58.200 -0.126 0.000 0.887 161 S CB 1.886 64.978 63.200 -0.180 0.000 1.095 161 S HN 2.675 nan 8.310 nan 0.000 0.476 162 A N 0.309 122.962 122.820 -0.279 0.000 2.499 162 A HA 0.766 5.087 4.320 0.001 0.000 0.302 162 A C -0.029 177.247 177.584 -0.513 0.000 0.926 162 A CA -0.199 51.526 52.037 -0.519 0.000 0.584 162 A CB -0.275 18.128 19.000 -0.995 0.000 1.410 162 A HN 2.862 nan 8.150 nan 0.000 0.464 163 G N -0.807 107.716 108.800 -0.461 0.000 2.357 163 G HA2 0.462 4.422 3.960 0.001 0.000 0.289 163 G HA3 0.462 4.422 3.960 0.001 0.000 0.289 163 G C -1.116 173.663 174.900 -0.202 0.000 1.302 163 G CA -0.315 44.601 45.100 -0.307 0.000 0.936 163 G HN 1.049 nan 8.290 nan 0.000 0.513 164 Q N 0.942 120.660 119.800 -0.136 0.000 2.736 164 Q HA 0.350 4.690 4.340 0.001 0.000 0.234 164 Q C 1.429 177.375 176.000 -0.090 0.000 1.354 164 Q CA 0.991 56.736 55.803 -0.098 0.000 0.891 164 Q CB -0.096 28.600 28.738 -0.070 0.000 1.665 164 Q HN 2.079 nan 8.270 nan 0.000 0.563 165 G N 1.928 110.668 108.800 -0.100 0.000 2.321 165 G HA2 -0.318 3.643 3.960 0.001 0.000 0.287 165 G HA3 -0.318 3.643 3.960 0.001 0.000 0.287 165 G C 0.498 175.347 174.900 -0.084 0.000 1.018 165 G CA 0.510 45.558 45.100 -0.087 0.000 0.855 165 G HN 0.645 nan 8.290 nan 0.000 0.507 166 A N -0.578 122.182 122.820 -0.101 0.000 2.609 166 A HA 0.688 5.008 4.320 0.001 0.000 0.286 166 A C 1.309 178.829 177.584 -0.107 0.000 1.138 166 A CA 1.027 53.011 52.037 -0.089 0.000 0.960 166 A CB 0.328 19.283 19.000 -0.075 0.000 1.208 166 A HN 1.682 nan 8.150 nan 0.000 0.541 167 G N 0.276 108.994 108.800 -0.136 0.000 2.526 167 G HA2 0.360 4.320 3.960 0.001 0.000 0.293 167 G HA3 0.360 4.320 3.960 0.001 0.000 0.293 167 G C 0.106 174.933 174.900 -0.123 0.000 0.882 167 G CA 0.339 45.345 45.100 -0.156 0.000 1.656 167 G HN 0.200 nan 8.290 nan 0.000 0.474 168 S N 2.057 117.699 115.700 -0.097 0.000 2.422 168 S HA 0.371 4.842 4.470 0.001 0.000 0.226 168 S C 0.440 174.996 174.600 -0.073 0.000 1.242 168 S CA 0.120 58.271 58.200 -0.083 0.000 1.231 168 S CB -0.295 62.868 63.200 -0.062 0.000 1.067 168 S HN 1.771 nan 8.310 nan 0.000 0.462 169 V N -0.337 119.522 119.914 -0.091 0.000 3.899 169 V HA -0.174 3.946 4.120 0.001 0.000 0.553 169 V C -0.988 175.088 176.094 -0.030 0.000 0.722 169 V CA 0.555 62.806 62.300 -0.082 0.000 2.125 169 V CB -0.466 31.287 31.823 -0.117 0.000 2.498 169 V HN 0.695 nan 8.190 nan 0.000 0.525 170 Q N 0.622 120.409 119.800 -0.021 0.000 2.837 170 Q HA 0.409 4.749 4.340 0.001 0.000 0.239 170 Q C -1.785 174.227 176.000 0.021 0.000 1.001 170 Q CA -0.897 54.913 55.803 0.012 0.000 0.960 170 Q CB 1.461 30.218 28.738 0.032 0.000 1.923 170 Q HN 0.999 nan 8.270 nan 0.000 0.471 171 R N 1.560 122.083 120.500 0.039 0.000 2.534 171 R HA 0.640 4.980 4.340 0.001 0.000 0.301 171 R C -0.886 175.455 176.300 0.068 0.000 0.961 171 R CA -0.656 55.481 56.100 0.062 0.000 0.871 171 R CB 1.994 32.337 30.300 0.071 0.000 1.170 171 R HN 0.376 nan 8.270 nan 0.000 0.446 172 V N 2.773 122.734 119.914 0.078 0.000 2.448 172 V HA 0.272 4.392 4.120 0.001 0.000 0.295 172 V C -0.034 176.124 176.094 0.106 0.000 1.025 172 V CA -1.019 61.332 62.300 0.084 0.000 0.859 172 V CB 2.068 33.940 31.823 0.082 0.000 0.988 172 V HN 0.493 nan 8.190 nan 0.000 0.431 173 E N 4.527 124.799 120.200 0.119 0.000 2.229 173 E HA 0.457 4.807 4.350 0.001 0.000 0.283 173 E C -0.530 176.175 176.600 0.175 0.000 1.030 173 E CA -0.453 56.042 56.400 0.158 0.000 0.836 173 E CB 1.402 31.192 29.700 0.149 0.000 1.068 173 E HN 0.382 nan 8.360 nan 0.000 0.401 174 I N 3.002 123.718 120.570 0.242 0.000 2.460 174 I HA 0.186 4.357 4.170 0.001 0.000 0.298 174 I C 0.459 176.732 176.117 0.260 0.000 0.989 174 I CA -1.242 60.231 61.300 0.288 0.000 1.173 174 I CB 0.945 39.228 38.000 0.471 0.000 1.338 174 I HN 0.371 nan 8.210 nan 0.000 0.456 175 L N 6.188 127.527 121.223 0.193 0.000 2.483 175 L HA 0.067 4.407 4.340 0.001 0.000 0.276 175 L C 0.906 177.874 176.870 0.164 0.000 1.213 175 L CA 0.268 55.188 54.840 0.133 0.000 0.843 175 L CB 0.109 42.218 42.059 0.084 0.000 1.107 175 L HN 0.692 nan 8.230 nan 0.000 0.487 176 E N 3.970 124.221 120.200 0.085 0.000 2.414 176 E HA 0.261 4.611 4.350 0.001 0.000 0.263 176 E C 0.759 177.403 176.600 0.074 0.000 1.000 176 E CA 0.384 56.818 56.400 0.057 0.000 0.914 176 E CB 0.263 29.938 29.700 -0.042 0.000 0.948 176 E HN 1.001 nan 8.360 nan 0.000 0.444 177 G N 3.574 112.460 108.800 0.144 0.000 2.268 177 G HA2 -0.357 3.603 3.960 0.001 0.000 0.240 177 G HA3 -0.357 3.603 3.960 0.001 0.000 0.240 177 G C 0.444 175.419 174.900 0.125 0.000 1.010 177 G CA 0.361 45.534 45.100 0.122 0.000 0.618 177 G HN 0.701 nan 8.290 nan 0.000 0.516 178 R N 1.491 122.081 120.500 0.150 0.000 2.298 178 R HA 0.524 4.865 4.340 0.001 0.000 0.310 178 R C 0.955 177.202 176.300 -0.088 0.000 1.068 178 R CA 0.678 56.796 56.100 0.031 0.000 0.957 178 R CB 0.430 30.763 30.300 0.054 0.000 1.003 178 R HN 0.282 nan 8.270 nan 0.000 0.454 179 T N 0.605 114.863 114.554 -0.494 0.000 3.308 179 T HA 0.243 4.593 4.350 0.001 0.000 0.270 179 T C -0.147 173.480 174.700 -1.788 0.000 0.992 179 T CA -0.604 60.668 62.100 -1.379 0.000 0.931 179 T CB -0.129 68.106 68.868 -1.056 0.000 1.142 179 T HN 0.687 nan 8.240 nan 0.000 0.525 180 E N 0.013 119.529 120.200 -1.139 0.000 2.390 180 E HA 0.574 4.924 4.350 0.001 0.000 0.277 180 E C -1.957 174.518 176.600 -0.209 0.000 0.939 180 E CA -1.035 54.958 56.400 -0.678 0.000 0.769 180 E CB 2.442 31.927 29.700 -0.359 0.000 1.251 180 E HN 0.275 nan 8.360 nan 0.000 0.450 181 C N 3.766 123.075 119.300 0.015 0.000 2.642 181 C HA 0.563 5.024 4.460 0.001 0.000 0.344 181 C C -1.376 173.626 174.990 0.020 0.000 1.110 181 C CA -0.286 58.806 59.018 0.123 0.000 1.298 181 C CB 0.509 28.422 27.740 0.288 0.000 1.827 181 C HN 0.511 nan 8.230 nan 0.000 0.467 182 V N 7.305 127.216 119.914 -0.005 0.000 2.370 182 V HA 0.469 4.589 4.120 0.001 0.000 0.279 182 V C -0.131 175.920 176.094 -0.071 0.000 1.029 182 V CA -0.252 62.024 62.300 -0.040 0.000 0.870 182 V CB 1.375 33.178 31.823 -0.033 0.000 0.984 182 V HN 0.745 nan 8.190 nan 0.000 0.451 183 L N 4.717 125.882 121.223 -0.097 0.000 2.298 183 L HA 0.475 4.816 4.340 0.001 0.000 0.284 183 L C 0.731 177.482 176.870 -0.198 0.000 1.013 183 L CA -0.118 54.652 54.840 -0.117 0.000 0.824 183 L CB 1.868 43.876 42.059 -0.085 0.000 1.221 183 L HN 0.775 nan 8.230 nan 0.000 0.418 184 S N -0.140 115.377 115.700 -0.304 0.000 2.629 184 S HA 0.139 4.609 4.470 0.001 0.000 0.236 184 S C 0.478 174.955 174.600 -0.204 0.000 1.010 184 S CA -0.503 57.383 58.200 -0.523 0.000 0.981 184 S CB -0.228 62.330 63.200 -1.071 0.000 0.919 184 S HN 0.767 nan 8.310 nan 0.000 0.514 185 N N 1.157 119.787 118.700 -0.118 0.000 2.235 185 N HA 0.379 5.120 4.740 0.001 0.000 0.231 185 N C -0.578 174.915 175.510 -0.028 0.000 1.177 185 N CA -0.364 52.657 53.050 -0.048 0.000 0.874 185 N CB 0.526 38.991 38.487 -0.035 0.000 1.097 185 N HN 0.279 nan 8.380 nan 0.000 0.518 186 L N 1.262 122.444 121.223 -0.068 0.000 2.439 186 L HA 0.242 4.582 4.340 0.001 0.000 0.269 186 L C 0.870 177.774 176.870 0.057 0.000 1.179 186 L CA -0.516 54.255 54.840 -0.115 0.000 0.828 186 L CB 0.567 42.389 42.059 -0.396 0.000 1.106 186 L HN 0.127 nan 8.230 nan 0.000 0.467 187 R N 1.706 122.342 120.500 0.227 0.000 2.489 187 R HA 0.144 4.484 4.340 0.001 0.000 0.287 187 R C 0.268 176.701 176.300 0.223 0.000 1.053 187 R CA -0.174 56.054 56.100 0.215 0.000 1.036 187 R CB 0.509 30.932 30.300 0.206 0.000 0.966 187 R HN 0.813 nan 8.270 nan 0.000 0.432 188 G N 1.273 110.152 108.800 0.131 0.000 2.544 188 G HA2 0.024 3.984 3.960 0.001 0.000 0.242 188 G HA3 0.024 3.984 3.960 0.001 0.000 0.242 188 G C -0.057 174.901 174.900 0.097 0.000 1.247 188 G CA -0.496 44.670 45.100 0.110 0.000 0.840 188 G HN 0.737 nan 8.290 nan 0.000 0.578 189 R N -0.738 119.814 120.500 0.087 0.000 3.322 189 R HA -0.158 4.183 4.340 0.001 0.000 0.253 189 R C -0.492 175.833 176.300 0.042 0.000 0.987 189 R CA 1.011 57.146 56.100 0.058 0.000 0.666 189 R CB -2.465 27.855 30.300 0.033 0.000 1.072 189 R HN 0.587 nan 8.270 nan 0.000 0.447 190 T N -0.369 114.232 114.554 0.079 0.000 2.881 190 T HA 0.373 4.723 4.350 0.001 0.000 0.290 190 T C -0.407 174.276 174.700 -0.027 0.000 1.000 190 T CA -1.043 61.036 62.100 -0.034 0.000 0.978 190 T CB 2.143 70.936 68.868 -0.124 0.000 0.997 190 T HN 0.198 nan 8.240 nan 0.000 0.443 191 R N 2.316 122.732 120.500 -0.141 0.000 2.220 191 R HA 0.399 4.739 4.340 0.001 0.000 0.340 191 R C -1.518 174.636 176.300 -0.243 0.000 1.076 191 R CA -0.259 55.786 56.100 -0.092 0.000 0.920 191 R CB -0.645 29.603 30.300 -0.086 0.000 1.062 191 R HN 0.615 nan 8.270 nan 0.000 0.469 192 Y N 1.660 121.860 120.300 -0.166 0.000 2.453 192 Y HA 0.457 5.007 4.550 0.001 0.000 0.326 192 Y C 0.336 175.866 175.900 -0.617 0.000 1.186 192 Y CA -0.281 57.562 58.100 -0.429 0.000 1.200 192 Y CB 2.276 40.397 38.460 -0.564 0.000 1.247 192 Y HN 0.478 nan 8.280 nan 0.000 0.482 193 T N 3.345 117.527 114.554 -0.620 0.000 2.881 193 T HA 0.563 4.913 4.350 0.001 0.000 0.291 193 T C -1.254 173.094 174.700 -0.585 0.000 0.990 193 T CA -0.708 61.101 62.100 -0.485 0.000 0.976 193 T CB 0.155 68.870 68.868 -0.254 0.000 0.970 193 T HN 0.240 nan 8.240 nan 0.000 0.438 194 F N 1.022 120.968 119.950 -0.007 0.000 2.556 194 F HA 0.931 5.458 4.527 0.001 0.000 0.327 194 F C 0.296 176.056 175.800 -0.066 0.000 1.059 194 F CA -1.300 56.676 58.000 -0.040 0.000 0.953 194 F CB 1.569 40.565 39.000 -0.007 0.000 1.227 194 F HN 0.736 nan 8.300 nan 0.000 0.478 195 A N 0.389 123.277 122.820 0.112 0.000 2.604 195 A HA 0.820 5.141 4.320 0.001 0.000 0.295 195 A C -1.644 176.050 177.584 0.184 0.000 1.067 195 A CA -0.821 51.269 52.037 0.088 0.000 0.683 195 A CB 1.337 20.324 19.000 -0.021 0.000 1.281 195 A HN 0.935 nan 8.150 nan 0.000 0.407 196 V N -0.445 119.535 119.914 0.110 0.000 2.864 196 V HA 0.944 5.065 4.120 0.001 0.000 0.314 196 V C -0.235 175.798 176.094 -0.102 0.000 1.073 196 V CA -0.964 61.272 62.300 -0.107 0.000 0.956 196 V CB 1.654 33.015 31.823 -0.770 0.000 1.023 196 V HN 1.299 nan 8.190 nan 0.000 0.435 197 R N 2.100 122.363 120.500 -0.395 0.000 2.795 197 R HA 0.945 5.285 4.340 0.001 0.000 0.275 197 R C -0.996 175.257 176.300 -0.079 0.000 0.981 197 R CA -0.503 55.296 56.100 -0.502 0.000 0.917 197 R CB 2.338 31.808 30.300 -1.382 0.000 1.202 197 R HN 1.102 nan 8.270 nan 0.000 0.469 198 A N 2.111 125.012 122.820 0.134 0.000 2.384 198 A HA 0.861 5.181 4.320 0.001 0.000 0.312 198 A C -0.905 176.758 177.584 0.131 0.000 1.113 198 A CA -0.992 51.134 52.037 0.148 0.000 0.779 198 A CB 1.570 20.574 19.000 0.007 0.000 1.307 198 A HN 0.990 nan 8.150 nan 0.000 0.436 199 R N 0.923 121.301 120.500 -0.203 0.000 2.664 199 R HA 0.450 4.791 4.340 0.001 0.000 0.260 199 R C -1.529 174.538 176.300 -0.388 0.000 1.062 199 R CA -0.846 55.003 56.100 -0.418 0.000 0.902 199 R CB 0.604 30.314 30.300 -0.985 0.000 1.258 199 R HN 0.524 nan 8.270 nan 0.000 0.465 200 M N 1.985 121.399 119.600 -0.310 0.000 2.243 200 M HA 0.325 4.805 4.480 0.001 0.000 0.341 200 M C 0.334 176.543 176.300 -0.151 0.000 1.130 200 M CA -0.109 55.060 55.300 -0.217 0.000 1.162 200 M CB 0.835 33.344 32.600 -0.152 0.000 1.497 200 M HN 0.809 nan 8.290 nan 0.000 0.456 201 A N 3.073 125.874 122.820 -0.031 0.000 2.331 201 A HA 0.481 4.802 4.320 0.001 0.000 0.283 201 A C 0.055 177.709 177.584 0.116 0.000 1.142 201 A CA -0.587 51.456 52.037 0.009 0.000 0.812 201 A CB 0.256 19.264 19.000 0.014 0.000 1.074 201 A HN 0.776 nan 8.150 nan 0.000 0.497 202 E N 1.615 121.833 120.200 0.030 0.000 2.369 202 E HA 0.344 4.694 4.350 0.001 0.000 0.255 202 E C -1.504 175.127 176.600 0.051 0.000 1.172 202 E CA -0.972 55.445 56.400 0.030 0.000 0.932 202 E CB 0.306 29.991 29.700 -0.026 0.000 1.040 202 E HN 0.496 nan 8.360 nan 0.000 0.454 203 P HA 0.153 nan 4.420 nan 0.000 0.252 203 P C 0.693 177.957 177.300 -0.060 0.000 1.218 203 P CA 0.263 63.348 63.100 -0.025 0.000 0.807 203 P CB 0.581 32.254 31.700 -0.045 0.000 1.072 204 S N -0.778 114.896 115.700 -0.044 0.000 2.399 204 S HA 0.011 4.481 4.470 0.001 0.000 0.231 204 S C 0.476 174.770 174.600 -0.510 0.000 1.022 204 S CA 1.115 59.162 58.200 -0.255 0.000 0.983 204 S CB -0.404 62.674 63.200 -0.204 0.000 0.803 204 S HN 0.085 nan 8.310 nan 0.000 0.480 205 F N -1.099 118.881 119.950 0.049 0.000 2.631 205 F HA 0.709 5.237 4.527 0.000 0.000 0.328 205 F C 0.584 176.331 175.800 -0.087 0.000 1.067 205 F CA -0.705 57.291 58.000 -0.007 0.000 0.969 205 F CB 1.647 40.635 39.000 -0.019 0.000 1.332 205 F HN -0.005 nan 8.300 nan 0.000 0.490 206 G N -0.929 107.909 108.800 0.065 0.000 2.649 206 G HA2 0.658 4.618 3.960 0.001 0.000 0.290 206 G HA3 0.658 4.618 3.960 0.001 0.000 0.290 206 G C -0.976 173.746 174.900 -0.296 0.000 1.426 206 G CA -0.229 44.793 45.100 -0.130 0.000 0.794 206 G HN 1.176 nan 8.290 nan 0.000 0.483 207 G N -1.578 106.885 108.800 -0.561 0.000 2.455 207 G HA2 0.563 4.523 3.960 0.001 0.000 0.223 207 G HA3 0.563 4.523 3.960 0.001 0.000 0.223 207 G C -1.748 172.363 174.900 -1.314 0.000 1.226 207 G CA -0.276 44.156 45.100 -1.113 0.000 0.948 207 G HN 1.158 nan 8.290 nan 0.000 0.478 208 F N -1.330 118.531 119.950 -0.148 0.000 2.613 208 F HA 0.641 5.169 4.527 0.001 0.000 0.310 208 F C -0.353 175.348 175.800 -0.165 0.000 1.085 208 F CA -1.230 56.673 58.000 -0.161 0.000 0.945 208 F CB 1.065 40.020 39.000 -0.075 0.000 1.298 208 F HN 0.571 nan 8.300 nan 0.000 0.455 209 W N 2.096 123.415 121.300 0.032 0.000 2.293 209 W HA 0.316 4.976 4.660 0.000 0.000 0.342 209 W C 1.009 177.458 176.519 -0.116 0.000 1.274 209 W CA 0.129 57.410 57.345 -0.106 0.000 1.290 209 W CB 0.660 30.013 29.460 -0.177 0.000 1.176 209 W HN 0.684 nan 8.180 nan 0.000 0.570 210 S N 1.753 117.581 115.700 0.213 0.000 2.661 210 S HA 0.258 4.728 4.470 0.001 0.000 0.265 210 S C 0.005 174.557 174.600 -0.080 0.000 1.225 210 S CA -0.845 57.382 58.200 0.046 0.000 0.986 210 S CB 1.096 64.321 63.200 0.041 0.000 1.008 210 S HN 0.588 nan 8.310 nan 0.000 0.565 211 E N -0.485 119.677 120.200 -0.064 0.000 2.392 211 E HA 0.144 4.495 4.350 0.001 0.000 0.259 211 E C -0.953 175.591 176.600 -0.094 0.000 1.108 211 E CA -0.470 55.895 56.400 -0.058 0.000 0.916 211 E CB 0.393 30.097 29.700 0.008 0.000 0.989 211 E HN 0.603 nan 8.360 nan 0.000 0.432 212 W N 1.658 122.933 121.300 -0.041 0.000 2.202 212 W HA 0.067 4.728 4.660 0.000 0.000 0.332 212 W C 0.710 177.201 176.519 -0.047 0.000 1.263 212 W CA -0.444 56.859 57.345 -0.071 0.000 1.223 212 W CB 0.743 30.149 29.460 -0.090 0.000 1.128 212 W HN 0.400 nan 8.180 nan 0.000 0.573 213 S N 1.447 117.275 115.700 0.213 0.000 2.593 213 S HA 0.138 4.608 4.470 0.001 0.000 0.269 213 S C 0.043 174.712 174.600 0.116 0.000 1.334 213 S CA -0.812 57.459 58.200 0.119 0.000 1.015 213 S CB 1.116 64.352 63.200 0.059 0.000 0.912 213 S HN 0.454 nan 8.310 nan 0.000 0.541 214 E N 2.266 122.516 120.200 0.082 0.000 2.442 214 E HA 0.241 4.591 4.350 0.001 0.000 0.262 214 E C -1.986 174.651 176.600 0.061 0.000 1.004 214 E CA -1.308 55.129 56.400 0.062 0.000 0.928 214 E CB 0.205 29.937 29.700 0.053 0.000 0.937 214 E HN 0.537 nan 8.360 nan 0.000 0.446 215 P HA 0.148 nan 4.420 nan 0.000 0.274 215 P C -0.946 176.398 177.300 0.073 0.000 1.256 215 P CA -0.380 62.744 63.100 0.040 0.000 0.795 215 P CB 0.862 32.552 31.700 -0.017 0.000 1.038 216 V N 0.417 120.406 119.914 0.125 0.000 2.733 216 V HA 0.280 4.400 4.120 0.001 0.000 0.306 216 V C -0.248 175.984 176.094 0.230 0.000 1.084 216 V CA -0.338 62.065 62.300 0.171 0.000 0.905 216 V CB 2.176 34.117 31.823 0.196 0.000 1.010 216 V HN 0.559 nan 8.190 nan 0.000 0.424 217 S N 5.162 120.953 115.700 0.152 0.000 2.525 217 S HA 0.798 5.268 4.470 0.001 0.000 0.290 217 S C -0.938 173.781 174.600 0.199 0.000 1.152 217 S CA -0.459 57.810 58.200 0.115 0.000 1.072 217 S CB 1.147 64.367 63.200 0.033 0.000 1.027 217 S HN 0.599 nan 8.310 nan 0.000 0.500 218 L N 3.659 125.027 121.223 0.242 0.000 2.493 218 L HA 0.538 4.879 4.340 0.001 0.000 0.265 218 L C -1.650 175.356 176.870 0.227 0.000 0.954 218 L CA -0.861 54.144 54.840 0.274 0.000 0.844 218 L CB 1.766 44.090 42.059 0.442 0.000 1.302 218 L HN 0.567 nan 8.230 nan 0.000 0.405 219 L N 4.233 125.550 121.223 0.155 0.000 2.275 219 L HA 0.532 4.873 4.340 0.001 0.000 0.288 219 L C 0.357 177.316 176.870 0.148 0.000 1.046 219 L CA 0.363 55.281 54.840 0.129 0.000 0.805 219 L CB 1.610 43.712 42.059 0.072 0.000 1.193 219 L HN 0.731 nan 8.230 nan 0.000 0.426 220 T N 0.000 114.663 114.554 0.181 0.000 3.816 220 T HA 0.000 4.350 4.350 0.001 0.000 0.228 220 T CA 0.000 62.194 62.100 0.156 0.000 1.349 220 T CB 0.000 68.993 68.868 0.209 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658