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 3b7d_1_G DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.730 174.700 0.050 0.000 1.109 5 T CA 0.000 62.142 62.100 0.069 0.000 1.349 5 T CB 0.000 68.899 68.868 0.052 0.000 0.612 6 V N 3.434 123.391 119.914 0.073 0.000 2.508 6 V HA 0.243 4.361 4.120 -0.002 0.000 0.281 6 V C 0.562 176.679 176.094 0.039 0.000 1.041 6 V CA -0.412 61.869 62.300 -0.031 0.000 1.016 6 V CB 1.272 32.925 31.823 -0.284 0.000 0.984 6 V HN 0.746 nan 8.190 nan 0.000 0.478 7 V N 6.837 126.747 119.914 -0.008 0.000 2.405 7 V HA 0.173 4.292 4.120 -0.002 0.000 0.264 7 V C 0.166 176.260 176.094 0.000 0.000 1.048 7 V CA -0.230 62.077 62.300 0.012 0.000 0.966 7 V CB 1.205 33.022 31.823 -0.009 0.000 1.015 7 V HN 0.606 nan 8.190 nan 0.000 0.477 8 V N 4.521 124.463 119.914 0.046 0.000 2.350 8 V HA 0.308 4.427 4.120 -0.002 0.000 0.276 8 V C 0.517 176.597 176.094 -0.023 0.000 1.028 8 V CA -0.185 62.127 62.300 0.021 0.000 0.860 8 V CB 1.570 33.449 31.823 0.093 0.000 0.990 8 V HN 0.897 nan 8.190 nan 0.000 0.453 9 T N 3.934 118.456 114.554 -0.054 0.000 2.845 9 T HA 0.584 4.932 4.350 -0.002 0.000 0.288 9 T C -0.211 174.431 174.700 -0.097 0.000 0.980 9 T CA 0.080 62.134 62.100 -0.076 0.000 1.071 9 T CB 1.198 70.022 68.868 -0.074 0.000 0.941 9 T HN 0.909 nan 8.240 nan 0.000 0.487 10 T N 3.585 118.059 114.554 -0.133 0.000 2.762 10 T HA 0.654 5.003 4.350 -0.002 0.000 0.301 10 T C -1.662 172.923 174.700 -0.192 0.000 1.299 10 T CA -0.681 61.325 62.100 -0.156 0.000 1.005 10 T CB 1.222 69.986 68.868 -0.172 0.000 1.377 10 T HN 0.672 nan 8.240 nan 0.000 0.504 11 I N 1.830 122.274 120.570 -0.211 0.000 2.608 11 I HA 0.540 4.709 4.170 -0.002 0.000 0.295 11 I C -0.861 175.147 176.117 -0.182 0.000 1.049 11 I CA -1.304 59.848 61.300 -0.246 0.000 1.063 11 I CB 1.599 39.337 38.000 -0.437 0.000 1.248 11 I HN 0.586 nan 8.210 nan 0.000 0.424 12 L N 6.293 127.430 121.223 -0.144 0.000 2.448 12 L HA 0.257 4.595 4.340 -0.002 0.000 0.278 12 L C -0.565 176.271 176.870 -0.058 0.000 1.201 12 L CA 0.310 55.101 54.840 -0.082 0.000 1.036 12 L CB -0.404 41.624 42.059 -0.051 0.000 1.325 12 L HN 0.509 nan 8.230 nan 0.000 0.441 13 E N 1.338 121.520 120.200 -0.031 0.000 2.246 13 E HA 0.335 4.683 4.350 -0.002 0.000 0.266 13 E C -0.949 175.685 176.600 0.055 0.000 0.880 13 E CA -0.425 55.998 56.400 0.038 0.000 0.762 13 E CB 1.588 31.329 29.700 0.068 0.000 1.180 13 E HN 0.277 nan 8.360 nan 0.000 0.416 14 S N 5.262 120.933 115.700 -0.049 0.000 2.565 14 S HA 0.291 4.760 4.470 -0.002 0.000 0.276 14 S C -1.962 172.191 174.600 -0.744 0.000 1.326 14 S CA -0.995 57.029 58.200 -0.293 0.000 1.045 14 S CB 1.026 64.122 63.200 -0.173 0.000 0.918 14 S HN 0.503 nan 8.310 nan 0.000 0.505 15 P HA 0.224 nan 4.420 nan 0.000 0.254 15 P C -0.212 176.598 177.300 -0.817 0.000 1.620 15 P CA -0.100 62.429 63.100 -0.951 0.000 1.050 15 P CB -0.143 30.936 31.700 -1.036 0.000 1.539 16 Y N -0.211 119.837 120.300 -0.419 0.000 2.176 16 Y HA 0.027 4.576 4.550 -0.003 0.000 0.291 16 Y C 1.369 177.104 175.900 -0.275 0.000 1.122 16 Y CA 0.861 58.815 58.100 -0.245 0.000 1.128 16 Y CB -0.198 38.193 38.460 -0.115 0.000 1.005 16 Y HN -0.261 nan 8.280 nan 0.000 0.509 17 V N 1.446 121.323 119.914 -0.061 0.000 2.482 17 V HA 0.362 4.481 4.120 -0.002 0.000 0.295 17 V C -0.636 175.412 176.094 -0.077 0.000 1.026 17 V CA -0.788 61.452 62.300 -0.100 0.000 0.856 17 V CB 1.509 33.266 31.823 -0.111 0.000 1.001 17 V HN 0.135 nan 8.190 nan 0.000 0.424 18 M N 4.810 124.374 119.600 -0.061 0.000 2.518 18 M HA 0.637 5.116 4.480 -0.002 0.000 0.300 18 M C -0.748 175.574 176.300 0.038 0.000 1.175 18 M CA -0.703 54.585 55.300 -0.021 0.000 0.890 18 M CB 2.421 34.993 32.600 -0.048 0.000 1.710 18 M HN 0.357 nan 8.290 nan 0.000 0.453 19 M N 2.215 121.811 119.600 -0.006 0.000 2.200 19 M HA 0.284 4.763 4.480 -0.002 0.000 0.355 19 M C -0.090 176.222 176.300 0.019 0.000 1.283 19 M CA 0.181 55.417 55.300 -0.107 0.000 1.124 19 M CB -0.050 32.319 32.600 -0.384 0.000 1.625 19 M HN 0.552 nan 8.290 nan 0.000 0.463 20 K N 1.067 121.496 120.400 0.048 0.000 2.336 20 K HA -0.026 4.293 4.320 -0.002 0.000 0.262 20 K C 1.294 177.992 176.600 0.164 0.000 0.992 20 K CA -0.071 56.280 56.287 0.106 0.000 0.927 20 K CB 0.824 33.372 32.500 0.079 0.000 0.956 20 K HN 0.442 nan 8.250 nan 0.000 0.495 21 K N 1.637 122.102 120.400 0.109 0.000 2.059 21 K HA -0.154 4.165 4.320 -0.002 0.000 0.212 21 K C 1.042 177.665 176.600 0.037 0.000 1.050 21 K CA 2.208 58.543 56.287 0.081 0.000 0.927 21 K CB -0.509 32.021 32.500 0.051 0.000 0.714 21 K HN 0.845 nan 8.250 nan 0.000 0.447 22 N N 0.123 118.828 118.700 0.008 0.000 2.699 22 N HA -0.014 4.725 4.740 -0.002 0.000 0.317 22 N C 0.790 176.241 175.510 -0.097 0.000 1.661 22 N CA -0.068 52.938 53.050 -0.074 0.000 0.979 22 N CB -0.375 38.083 38.487 -0.048 0.000 1.329 22 N HN 0.676 nan 8.380 nan 0.000 0.497 23 H N 0.172 119.211 119.070 -0.052 0.000 2.521 23 H HA 0.042 4.596 4.556 -0.002 0.000 0.286 23 H C 0.202 175.478 175.328 -0.086 0.000 1.034 23 H CA 0.611 56.603 56.048 -0.094 0.000 1.278 23 H CB 0.248 29.929 29.762 -0.135 0.000 1.386 23 H HN 0.207 nan 8.280 nan 0.000 0.567 24 E N 1.224 121.186 120.200 -0.396 0.000 2.150 24 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 24 E C 2.206 178.743 176.600 -0.105 0.000 0.985 24 E CA 0.692 56.958 56.400 -0.224 0.000 0.814 24 E CB -0.227 29.322 29.700 -0.252 0.000 0.752 24 E HN 0.583 nan 8.360 nan 0.000 0.466 25 M N 0.406 119.948 119.600 -0.097 0.000 2.288 25 M HA 0.019 4.498 4.480 -0.002 0.000 0.266 25 M C 1.067 177.343 176.300 -0.040 0.000 1.072 25 M CA 0.746 56.011 55.300 -0.057 0.000 1.132 25 M CB -0.021 32.549 32.600 -0.050 0.000 1.386 25 M HN -0.060 nan 8.290 nan 0.000 0.432 26 L N 0.165 121.365 121.223 -0.038 0.000 2.416 26 L HA 0.537 4.876 4.340 -0.002 0.000 0.262 26 L C 0.383 177.230 176.870 -0.039 0.000 1.093 26 L CA -0.704 54.116 54.840 -0.033 0.000 0.801 26 L CB 0.650 42.690 42.059 -0.032 0.000 1.191 26 L HN 0.111 nan 8.230 nan 0.000 0.459 27 E N -0.180 119.997 120.200 -0.038 0.000 2.392 27 E HA 0.663 5.012 4.350 -0.002 0.000 0.269 27 E C 0.163 176.742 176.600 -0.034 0.000 0.924 27 E CA -0.386 55.993 56.400 -0.035 0.000 0.784 27 E CB 1.366 31.054 29.700 -0.019 0.000 1.292 27 E HN 1.055 nan 8.360 nan 0.000 0.447 28 G N 0.955 109.746 108.800 -0.014 0.000 2.550 28 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.277 28 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.277 28 G C 0.804 175.743 174.900 0.064 0.000 1.190 28 G CA 0.629 45.742 45.100 0.020 0.000 0.971 28 G HN 0.944 nan 8.290 nan 0.000 0.559 29 N N 1.517 120.252 118.700 0.058 0.000 2.459 29 N HA 0.019 4.758 4.740 -0.002 0.000 0.181 29 N C 1.863 177.443 175.510 0.116 0.000 1.046 29 N CA 1.301 54.437 53.050 0.143 0.000 0.904 29 N CB -0.139 38.339 38.487 -0.014 0.000 0.964 29 N HN 0.558 nan 8.380 nan 0.000 0.444 30 E N 0.781 120.991 120.200 0.016 0.000 2.338 30 E HA -0.045 4.304 4.350 -0.002 0.000 0.197 30 E C 1.602 178.165 176.600 -0.062 0.000 1.007 30 E CA 0.293 56.691 56.400 -0.002 0.000 0.849 30 E CB -0.044 29.649 29.700 -0.012 0.000 0.774 30 E HN 0.423 nan 8.360 nan 0.000 0.506 31 R N -0.307 120.061 120.500 -0.219 0.000 2.193 31 R HA -0.073 4.266 4.340 -0.002 0.000 0.229 31 R C 0.271 176.280 176.300 -0.486 0.000 1.110 31 R CA 0.784 56.626 56.100 -0.431 0.000 0.988 31 R CB -0.000 29.832 30.300 -0.780 0.000 0.871 31 R HN 0.133 nan 8.270 nan 0.000 0.458 32 Y N 0.263 120.570 120.300 0.012 0.000 2.528 32 Y HA 0.317 4.866 4.550 -0.002 0.000 0.335 32 Y C 0.087 175.993 175.900 0.010 0.000 1.093 32 Y CA -1.386 56.707 58.100 -0.012 0.000 1.134 32 Y CB 1.337 39.782 38.460 -0.024 0.000 1.253 32 Y HN -0.004 nan 8.280 nan 0.000 0.478 33 E N -0.074 120.208 120.200 0.137 0.000 2.413 33 E HA 0.826 5.175 4.350 -0.002 0.000 0.277 33 E C -0.708 175.755 176.600 -0.230 0.000 0.958 33 E CA -1.200 55.239 56.400 0.065 0.000 0.779 33 E CB 2.554 32.366 29.700 0.187 0.000 1.278 33 E HN 0.934 nan 8.360 nan 0.000 0.456 34 G N 0.025 108.476 108.800 -0.582 0.000 2.361 34 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.331 34 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.331 34 G C -0.531 173.735 174.900 -1.056 0.000 1.324 34 G CA -0.319 43.903 45.100 -1.464 0.000 0.984 34 G HN 0.637 nan 8.290 nan 0.000 0.586 35 Y N -0.080 119.448 120.300 -1.286 0.000 2.081 35 Y HA -0.176 4.372 4.550 -0.002 0.000 0.280 35 Y C 3.014 178.835 175.900 -0.132 0.000 1.163 35 Y CA 3.249 61.088 58.100 -0.435 0.000 1.135 35 Y CB -0.429 37.948 38.460 -0.139 0.000 0.970 35 Y HN 0.558 nan 8.280 nan 0.000 0.498 36 C N -1.021 118.341 119.300 0.102 0.000 2.448 36 C HA -0.048 4.411 4.460 -0.002 0.000 0.280 36 C C 2.730 177.665 174.990 -0.092 0.000 1.398 36 C CA 0.736 59.762 59.018 0.013 0.000 1.774 36 C CB -1.109 26.685 27.740 0.091 0.000 1.888 36 C HN 0.513 nan 8.230 nan 0.000 0.519 37 V N 1.102 120.966 119.914 -0.085 0.000 2.379 37 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 37 V C 2.059 178.157 176.094 0.007 0.000 1.044 37 V CA 2.085 64.377 62.300 -0.013 0.000 1.036 37 V CB -0.595 31.244 31.823 0.026 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N -0.079 120.317 120.400 -0.007 0.000 2.144 38 D HA -0.111 4.527 4.640 -0.002 0.000 0.200 38 D C 1.912 178.147 176.300 -0.107 0.000 0.978 38 D CA 0.902 54.911 54.000 0.015 0.000 0.833 38 D CB -0.219 40.661 40.800 0.132 0.000 0.961 38 D HN 0.321 nan 8.370 nan 0.000 0.470 39 L N 0.933 122.015 121.223 -0.235 0.000 2.056 39 L HA -0.001 4.337 4.340 -0.002 0.000 0.207 39 L C 2.087 178.809 176.870 -0.247 0.000 1.078 39 L CA 1.548 56.208 54.840 -0.300 0.000 0.749 39 L CB -0.852 40.933 42.059 -0.457 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.363 122.314 122.820 -0.238 0.000 1.908 40 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 40 A C 2.464 179.766 177.584 -0.469 0.000 1.181 40 A CA 1.988 53.814 52.037 -0.351 0.000 0.627 40 A CB -1.198 17.613 19.000 -0.315 0.000 0.818 40 A HN 0.578 nan 8.150 nan 0.000 0.445 41 A N -0.598 122.100 122.820 -0.203 0.000 1.902 41 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 41 A C 1.986 179.492 177.584 -0.130 0.000 1.181 41 A CA 1.695 53.693 52.037 -0.065 0.000 0.623 41 A CB -0.396 18.647 19.000 0.073 0.000 0.818 41 A HN 0.488 nan 8.150 nan 0.000 0.443 42 E N -0.109 120.014 120.200 -0.130 0.000 2.072 42 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 42 E C 2.072 178.598 176.600 -0.123 0.000 0.985 42 E CA 0.814 57.151 56.400 -0.104 0.000 0.801 42 E CB -0.335 29.308 29.700 -0.095 0.000 0.750 42 E HN 0.554 nan 8.360 nan 0.000 0.452 43 I N 1.144 121.609 120.570 -0.173 0.000 2.226 43 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 43 I C 2.396 178.364 176.117 -0.249 0.000 1.100 43 I CA 1.049 62.270 61.300 -0.131 0.000 1.374 43 I CB -1.309 36.632 38.000 -0.098 0.000 1.057 43 I HN -0.055 nan 8.210 nan 0.000 0.413 44 A N 0.465 122.944 122.820 -0.568 0.000 1.969 44 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 44 A C 2.455 179.693 177.584 -0.576 0.000 1.169 44 A CA 1.478 52.834 52.037 -1.135 0.000 0.635 44 A CB -0.468 17.891 19.000 -1.068 0.000 0.810 44 A HN 0.359 nan 8.150 nan 0.000 0.445 45 K N -1.170 119.068 120.400 -0.270 0.000 2.097 45 K HA -0.197 4.122 4.320 -0.002 0.000 0.205 45 K C 2.065 178.623 176.600 -0.070 0.000 1.050 45 K CA 1.360 57.571 56.287 -0.126 0.000 0.938 45 K CB -0.334 32.131 32.500 -0.059 0.000 0.718 45 K HN 0.722 nan 8.250 nan 0.000 0.442 46 H N -0.427 118.569 119.070 -0.122 0.000 2.395 46 H HA -0.053 4.502 4.556 -0.002 0.000 0.299 46 H C 1.504 176.813 175.328 -0.032 0.000 1.070 46 H CA 1.537 57.549 56.048 -0.061 0.000 1.356 46 H CB 0.169 29.906 29.762 -0.042 0.000 1.401 46 H HN 0.305 nan 8.280 nan 0.000 0.524 47 C N 0.204 119.500 119.300 -0.007 0.000 2.563 47 C HA 0.273 4.732 4.460 -0.002 0.000 0.268 47 C C 1.371 176.399 174.990 0.063 0.000 1.365 47 C CA 0.641 59.702 59.018 0.072 0.000 1.754 47 C CB -0.491 27.457 27.740 0.347 0.000 1.932 47 C HN 0.831 nan 8.230 nan 0.000 0.536 48 G N 1.793 110.554 108.800 -0.064 0.000 2.368 48 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.290 48 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.290 48 G C -0.434 174.524 174.900 0.096 0.000 1.098 48 G CA 0.355 45.440 45.100 -0.026 0.000 1.073 48 G HN 0.803 nan 8.290 nan 0.000 0.511 49 F N -1.719 118.255 119.950 0.039 0.000 2.599 49 F HA 0.849 5.375 4.527 -0.003 0.000 0.311 49 F C -0.163 175.714 175.800 0.129 0.000 1.076 49 F CA -2.183 55.853 58.000 0.061 0.000 0.937 49 F CB 1.234 40.262 39.000 0.046 0.000 1.282 49 F HN 0.057 nan 8.300 nan 0.000 0.460 50 K N 1.777 122.388 120.400 0.351 0.000 2.144 50 K HA 0.448 4.767 4.320 -0.002 0.000 0.270 50 K C -1.597 175.292 176.600 0.482 0.000 1.005 50 K CA -0.689 55.765 56.287 0.278 0.000 0.932 50 K CB 1.352 33.929 32.500 0.127 0.000 1.021 50 K HN 0.830 nan 8.250 nan 0.000 0.462 51 Y N -1.361 119.054 120.300 0.191 0.000 2.544 51 Y HA 0.458 5.007 4.550 -0.002 0.000 0.342 51 Y C -1.208 174.756 175.900 0.106 0.000 1.062 51 Y CA -1.309 56.914 58.100 0.204 0.000 1.023 51 Y CB 1.369 40.021 38.460 0.319 0.000 1.308 51 Y HN 0.321 nan 8.280 nan 0.000 0.457 52 K N 4.386 124.868 120.400 0.138 0.000 2.358 52 K HA 0.525 4.844 4.320 -0.002 0.000 0.260 52 K C -1.505 175.166 176.600 0.119 0.000 0.956 52 K CA -0.643 55.674 56.287 0.050 0.000 0.834 52 K CB 1.053 33.575 32.500 0.037 0.000 1.102 52 K HN 0.946 nan 8.250 nan 0.000 0.431 53 L N 3.773 125.059 121.223 0.105 0.000 2.367 53 L HA 0.241 4.579 4.340 -0.002 0.000 0.275 53 L C 0.321 177.165 176.870 -0.044 0.000 1.129 53 L CA -0.102 54.756 54.840 0.029 0.000 0.839 53 L CB 1.087 43.119 42.059 -0.045 0.000 1.133 53 L HN 0.738 nan 8.230 nan 0.000 0.453 54 T N 0.695 115.191 114.554 -0.096 0.000 2.886 54 T HA 0.565 4.913 4.350 -0.002 0.000 0.292 54 T C -0.378 174.233 174.700 -0.149 0.000 1.012 54 T CA -0.870 61.179 62.100 -0.084 0.000 0.982 54 T CB 1.802 70.653 68.868 -0.028 0.000 1.018 54 T HN 0.124 nan 8.240 nan 0.000 0.451 55 I N 3.014 123.506 120.570 -0.131 0.000 2.395 55 I HA 0.217 4.385 4.170 -0.002 0.000 0.289 55 I C 1.010 177.077 176.117 -0.083 0.000 1.023 55 I CA -1.039 60.182 61.300 -0.132 0.000 1.350 55 I CB 1.200 39.150 38.000 -0.083 0.000 1.409 55 I HN 0.650 nan 8.210 nan 0.000 0.507 56 V N 7.566 127.420 119.914 -0.101 0.000 2.617 56 V HA 0.105 4.224 4.120 -0.002 0.000 0.304 56 V C 1.582 177.646 176.094 -0.050 0.000 1.040 56 V CA 0.783 63.037 62.300 -0.076 0.000 1.149 56 V CB 1.038 32.799 31.823 -0.102 0.000 0.914 56 V HN 1.029 nan 8.190 nan 0.000 0.487 57 G N 5.045 113.831 108.800 -0.023 0.000 2.491 57 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 57 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 57 G C 0.847 175.743 174.900 -0.006 0.000 1.180 57 G CA 1.047 46.143 45.100 -0.007 0.000 0.774 57 G HN 1.008 nan 8.290 nan 0.000 0.562 58 D N -0.734 119.664 120.400 -0.003 0.000 2.340 58 D HA 0.247 4.886 4.640 -0.002 0.000 0.220 58 D C 1.642 177.932 176.300 -0.017 0.000 1.039 58 D CA 0.514 54.515 54.000 0.002 0.000 0.866 58 D CB -0.645 40.169 40.800 0.022 0.000 0.913 58 D HN 0.585 nan 8.370 nan 0.000 0.523 59 G N 0.193 108.963 108.800 -0.049 0.000 2.221 59 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.265 59 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.265 59 G C -0.033 174.793 174.900 -0.124 0.000 1.041 59 G CA 0.403 45.450 45.100 -0.088 0.000 0.807 59 G HN 0.490 nan 8.290 nan 0.000 0.502 60 K N -1.929 118.402 120.400 -0.116 0.000 2.350 60 K HA 0.616 4.935 4.320 -0.002 0.000 0.241 60 K C 0.586 177.099 176.600 -0.145 0.000 0.994 60 K CA -1.116 55.120 56.287 -0.085 0.000 0.839 60 K CB 1.253 33.775 32.500 0.036 0.000 1.244 60 K HN -0.007 nan 8.250 nan 0.000 0.443 61 Y N 0.363 120.684 120.300 0.034 0.000 2.176 61 Y HA 0.108 4.656 4.550 -0.002 0.000 0.291 61 Y C 1.100 177.043 175.900 0.070 0.000 1.122 61 Y CA 1.017 59.137 58.100 0.033 0.000 1.128 61 Y CB 0.570 39.049 38.460 0.033 0.000 1.005 61 Y HN 0.757 nan 8.280 nan 0.000 0.509 62 G N -0.561 108.410 108.800 0.286 0.000 2.151 62 G HA2 0.465 4.423 3.960 -0.002 0.000 0.183 62 G HA3 0.465 4.423 3.960 -0.002 0.000 0.183 62 G C -1.736 173.413 174.900 0.415 0.000 1.472 62 G CA -0.432 44.852 45.100 0.307 0.000 1.060 62 G HN 0.413 nan 8.290 nan 0.000 0.641 63 A N 2.727 125.772 122.820 0.375 0.000 2.475 63 A HA 0.933 5.251 4.320 -0.002 0.000 0.301 63 A C -0.176 177.332 177.584 -0.126 0.000 1.059 63 A CA -0.834 51.320 52.037 0.194 0.000 0.710 63 A CB 1.846 20.898 19.000 0.087 0.000 1.288 63 A HN 0.880 nan 8.150 nan 0.000 0.408 64 R N 1.542 121.631 120.500 -0.685 0.000 2.312 64 R HA 0.217 4.556 4.340 -0.002 0.000 0.311 64 R C -1.032 175.007 176.300 -0.434 0.000 1.004 64 R CA -0.443 55.081 56.100 -0.961 0.000 0.902 64 R CB 0.779 30.129 30.300 -1.583 0.000 1.073 64 R HN 0.900 nan 8.270 nan 0.000 0.457 65 D N 2.629 122.854 120.400 -0.291 0.000 2.345 65 D HA 0.050 4.688 4.640 -0.002 0.000 0.247 65 D C 0.515 176.724 176.300 -0.152 0.000 1.108 65 D CA 0.143 54.046 54.000 -0.161 0.000 0.894 65 D CB 1.597 42.339 40.800 -0.097 0.000 1.203 65 D HN 0.681 nan 8.370 nan 0.000 0.430 66 A N 2.855 125.612 122.820 -0.105 0.000 2.119 66 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 66 A C 1.585 179.131 177.584 -0.063 0.000 1.153 66 A CA 1.953 53.941 52.037 -0.083 0.000 0.692 66 A CB -0.292 18.672 19.000 -0.060 0.000 0.799 66 A HN 0.756 nan 8.150 nan 0.000 0.458 67 D N -1.300 119.066 120.400 -0.057 0.000 2.652 67 D HA 0.037 4.676 4.640 -0.002 0.000 0.261 67 D C 2.073 178.348 176.300 -0.042 0.000 1.024 67 D CA 1.381 55.357 54.000 -0.041 0.000 0.958 67 D CB -0.943 39.839 40.800 -0.030 0.000 1.113 67 D HN 0.507 nan 8.370 nan 0.000 0.471 68 T N -2.407 112.120 114.554 -0.046 0.000 3.023 68 T HA 0.035 4.383 4.350 -0.002 0.000 0.266 68 T C 1.225 175.897 174.700 -0.047 0.000 1.093 68 T CA 1.354 63.430 62.100 -0.039 0.000 1.129 68 T CB 0.050 68.899 68.868 -0.032 0.000 0.899 68 T HN 0.340 nan 8.240 nan 0.000 0.491 69 K N 0.307 120.659 120.400 -0.081 0.000 3.407 69 K HA -0.138 4.181 4.320 -0.002 0.000 0.312 69 K C -0.170 176.368 176.600 -0.104 0.000 1.302 69 K CA 0.557 56.776 56.287 -0.112 0.000 0.931 69 K CB -2.590 29.876 32.500 -0.057 0.000 1.257 69 K HN 0.544 nan 8.250 nan 0.000 0.454 70 I N 0.681 121.216 120.570 -0.058 0.000 2.365 70 I HA 0.163 4.332 4.170 -0.002 0.000 0.291 70 I C 0.760 176.914 176.117 0.061 0.000 1.004 70 I CA -0.650 60.692 61.300 0.071 0.000 1.311 70 I CB 0.376 38.413 38.000 0.061 0.000 1.401 70 I HN -0.041 nan 8.210 nan 0.000 0.491 71 W N 6.206 127.649 121.300 0.238 0.000 2.216 71 W HA 0.140 4.799 4.660 -0.003 0.000 0.326 71 W C 0.551 177.165 176.519 0.158 0.000 1.319 71 W CA -0.084 57.338 57.345 0.128 0.000 1.213 71 W CB 0.397 29.843 29.460 -0.025 0.000 1.171 71 W HN 0.538 nan 8.180 nan 0.000 0.557 72 N N 1.734 120.638 118.700 0.340 0.000 2.563 72 N HA 0.778 5.517 4.740 -0.002 0.000 0.288 72 N C 0.526 176.156 175.510 0.201 0.000 1.246 72 N CA 0.042 53.229 53.050 0.229 0.000 0.946 72 N CB 0.277 38.849 38.487 0.141 0.000 1.213 72 N HN 0.701 nan 8.380 nan 0.000 0.578 73 G N -0.586 108.286 108.800 0.120 0.000 2.601 73 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.252 73 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.252 73 G C 0.616 175.533 174.900 0.029 0.000 1.294 73 G CA 0.507 45.645 45.100 0.063 0.000 0.912 73 G HN 0.658 nan 8.290 nan 0.000 0.574 74 M N -0.544 119.051 119.600 -0.009 0.000 2.175 74 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 74 M C 2.799 179.046 176.300 -0.087 0.000 1.063 74 M CA 1.881 57.151 55.300 -0.049 0.000 1.119 74 M CB -0.448 32.120 32.600 -0.054 0.000 1.377 74 M HN 0.379 nan 8.290 nan 0.000 0.415 75 V N 0.276 120.141 119.914 -0.082 0.000 2.332 75 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 75 V C 2.555 178.453 176.094 -0.326 0.000 1.055 75 V CA 2.202 64.351 62.300 -0.251 0.000 1.038 75 V CB -1.699 29.943 31.823 -0.303 0.000 0.651 75 V HN 0.636 nan 8.190 nan 0.000 0.450 76 G N -0.695 108.033 108.800 -0.120 0.000 2.418 76 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 76 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 76 G C 1.464 176.255 174.900 -0.182 0.000 1.158 76 G CA 0.758 45.775 45.100 -0.138 0.000 0.771 76 G HN 0.563 nan 8.290 nan 0.000 0.545 77 E N -0.150 120.010 120.200 -0.067 0.000 2.268 77 E HA 0.002 4.351 4.350 -0.002 0.000 0.195 77 E C 2.491 179.029 176.600 -0.102 0.000 0.995 77 E CA 0.287 56.665 56.400 -0.036 0.000 0.836 77 E CB -0.067 29.617 29.700 -0.027 0.000 0.763 77 E HN 0.431 nan 8.360 nan 0.000 0.491 78 L N 0.271 121.379 121.223 -0.192 0.000 2.102 78 L HA -0.079 4.260 4.340 -0.002 0.000 0.202 78 L C 2.603 179.317 176.870 -0.260 0.000 1.076 78 L CA 0.576 55.287 54.840 -0.215 0.000 0.761 78 L CB -0.422 41.483 42.059 -0.256 0.000 0.921 78 L HN 0.102 nan 8.230 nan 0.000 0.444 79 V N -3.908 115.751 119.914 -0.425 0.000 2.809 79 V HA -0.190 3.928 4.120 -0.002 0.000 0.256 79 V C 1.467 177.355 176.094 -0.343 0.000 1.080 79 V CA 1.143 63.156 62.300 -0.478 0.000 1.102 79 V CB -0.962 30.431 31.823 -0.716 0.000 0.705 79 V HN 0.335 nan 8.190 nan 0.000 0.475 80 Y N 1.688 121.965 120.300 -0.039 0.000 2.555 80 Y HA 0.667 5.216 4.550 -0.002 0.000 0.259 80 Y C 1.874 177.760 175.900 -0.024 0.000 1.179 80 Y CA -1.086 57.006 58.100 -0.014 0.000 1.230 80 Y CB -0.201 38.266 38.460 0.011 0.000 1.146 80 Y HN 0.377 nan 8.280 nan 0.000 0.526 81 G N 0.864 109.690 108.800 0.043 0.000 2.221 81 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.265 81 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.265 81 G C 0.996 175.906 174.900 0.016 0.000 1.041 81 G CA 0.598 45.704 45.100 0.011 0.000 0.807 81 G HN 0.476 nan 8.290 nan 0.000 0.502 82 K N -0.568 119.843 120.400 0.019 0.000 2.361 82 K HA 0.566 4.885 4.320 -0.002 0.000 0.194 82 K C 1.075 177.668 176.600 -0.012 0.000 1.032 82 K CA 0.941 57.237 56.287 0.015 0.000 1.048 82 K CB 0.612 33.136 32.500 0.039 0.000 0.842 82 K HN 0.814 nan 8.250 nan 0.000 0.526 83 A N 0.182 122.980 122.820 -0.036 0.000 2.572 83 A HA 0.294 4.613 4.320 -0.002 0.000 0.295 83 A C -0.784 176.753 177.584 -0.077 0.000 1.072 83 A CA -0.741 51.265 52.037 -0.052 0.000 0.691 83 A CB 1.241 20.207 19.000 -0.057 0.000 1.291 83 A HN -0.036 nan 8.150 nan 0.000 0.404 84 D N -0.061 120.288 120.400 -0.086 0.000 2.277 84 D HA 0.168 4.807 4.640 -0.002 0.000 0.209 84 D C 0.069 176.285 176.300 -0.140 0.000 0.970 84 D CA 1.303 55.233 54.000 -0.117 0.000 0.874 84 D CB 0.663 41.381 40.800 -0.137 0.000 0.982 84 D HN 0.471 nan 8.370 nan 0.000 0.504 85 I N -0.182 120.313 120.570 -0.125 0.000 2.827 85 I HA 0.401 4.570 4.170 -0.002 0.000 0.298 85 I C -1.904 174.157 176.117 -0.092 0.000 1.235 85 I CA -0.816 60.411 61.300 -0.122 0.000 1.021 85 I CB 2.274 40.194 38.000 -0.134 0.000 1.259 85 I HN -0.225 nan 8.210 nan 0.000 0.427 86 A N 8.096 130.864 122.820 -0.087 0.000 2.267 86 A HA 0.710 5.028 4.320 -0.002 0.000 0.315 86 A C -0.872 176.701 177.584 -0.019 0.000 1.297 86 A CA -0.363 51.639 52.037 -0.059 0.000 0.865 86 A CB 0.213 19.175 19.000 -0.064 0.000 1.165 86 A HN 0.580 nan 8.150 nan 0.000 0.513 87 I N 2.873 123.422 120.570 -0.036 0.000 2.412 87 I HA 0.574 4.743 4.170 -0.002 0.000 0.279 87 I C 0.315 176.408 176.117 -0.040 0.000 1.063 87 I CA 0.186 61.458 61.300 -0.048 0.000 1.193 87 I CB 0.970 38.908 38.000 -0.103 0.000 1.370 87 I HN 0.741 nan 8.210 nan 0.000 0.479 88 A N 7.303 130.144 122.820 0.035 0.000 2.586 88 A HA 0.696 5.014 4.320 -0.002 0.000 0.290 88 A C -2.778 174.846 177.584 0.066 0.000 1.086 88 A CA -1.038 51.002 52.037 0.006 0.000 0.665 88 A CB 1.297 20.270 19.000 -0.046 0.000 1.279 88 A HN 0.300 nan 8.150 nan 0.000 0.423 89 P HA 0.231 nan 4.420 nan 0.000 0.238 89 P C -0.714 176.248 177.300 -0.562 0.000 1.729 89 P CA 0.249 62.788 63.100 -0.935 0.000 1.055 89 P CB -0.478 30.071 31.700 -1.918 0.000 1.980 90 L N 2.254 123.474 121.223 -0.006 0.000 2.255 90 L HA 0.314 4.653 4.340 -0.002 0.000 0.289 90 L C 0.076 177.037 176.870 0.153 0.000 1.046 90 L CA 0.076 55.021 54.840 0.175 0.000 0.816 90 L CB 0.691 42.949 42.059 0.331 0.000 1.197 90 L HN -0.049 nan 8.230 nan 0.000 0.427 91 T N 6.471 121.056 114.554 0.052 0.000 2.888 91 T HA 0.291 4.640 4.350 -0.002 0.000 0.301 91 T C 0.586 175.063 174.700 -0.371 0.000 1.001 91 T CA 0.074 62.114 62.100 -0.101 0.000 1.147 91 T CB -0.065 68.726 68.868 -0.129 0.000 0.931 91 T HN 0.418 nan 8.240 nan 0.000 0.541 92 I N 4.713 124.895 120.570 -0.647 0.000 2.494 92 I HA 0.169 4.338 4.170 -0.002 0.000 0.289 92 I C 1.111 176.943 176.117 -0.475 0.000 1.106 92 I CA 0.006 60.687 61.300 -1.032 0.000 1.369 92 I CB -0.159 37.347 38.000 -0.822 0.000 1.410 92 I HN 0.695 nan 8.210 nan 0.000 0.523 93 T N 2.727 117.106 114.554 -0.292 0.000 2.906 93 T HA 0.325 4.673 4.350 -0.002 0.000 0.295 93 T C 0.514 175.230 174.700 0.027 0.000 1.061 93 T CA -0.916 61.137 62.100 -0.080 0.000 1.000 93 T CB 1.973 70.839 68.868 -0.004 0.000 1.103 93 T HN 0.369 nan 8.240 nan 0.000 0.486 94 L N 2.869 124.109 121.223 0.029 0.000 1.990 94 L HA -0.075 4.263 4.340 -0.002 0.000 0.213 94 L C 2.630 179.564 176.870 0.108 0.000 1.072 94 L CA 2.708 57.582 54.840 0.057 0.000 0.755 94 L CB -0.943 41.137 42.059 0.035 0.000 0.889 94 L HN 0.797 nan 8.230 nan 0.000 0.432 95 V N -2.681 117.316 119.914 0.139 0.000 2.515 95 V HA -0.188 3.930 4.120 -0.002 0.000 0.250 95 V C 2.545 178.820 176.094 0.301 0.000 1.058 95 V CA 1.828 64.264 62.300 0.228 0.000 1.064 95 V CB -1.053 30.918 31.823 0.246 0.000 0.675 95 V HN 0.475 nan 8.190 nan 0.000 0.461 96 R N 0.304 120.950 120.500 0.244 0.000 2.093 96 R HA -0.019 4.319 4.340 -0.002 0.000 0.224 96 R C 2.372 178.725 176.300 0.089 0.000 1.101 96 R CA 1.317 57.489 56.100 0.121 0.000 0.979 96 R CB -0.263 30.215 30.300 0.297 0.000 0.877 96 R HN 0.582 nan 8.270 nan 0.000 0.441 97 E N 1.303 121.641 120.200 0.229 0.000 2.268 97 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 97 E C 1.235 177.863 176.600 0.047 0.000 0.995 97 E CA 1.139 57.648 56.400 0.182 0.000 0.836 97 E CB 0.154 29.980 29.700 0.210 0.000 0.763 97 E HN 0.301 nan 8.360 nan 0.000 0.491 98 E N -0.777 119.453 120.200 0.051 0.000 2.204 98 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 98 E C 1.840 178.428 176.600 -0.019 0.000 0.989 98 E CA 1.354 57.776 56.400 0.037 0.000 0.824 98 E CB 0.248 30.002 29.700 0.090 0.000 0.756 98 E HN 0.386 nan 8.360 nan 0.000 0.477 99 V N -1.511 118.337 119.914 -0.111 0.000 3.455 99 V HA 0.250 4.368 4.120 -0.002 0.000 0.250 99 V C 0.831 176.746 176.094 -0.298 0.000 1.230 99 V CA -0.196 61.970 62.300 -0.223 0.000 1.105 99 V CB -0.241 31.328 31.823 -0.423 0.000 0.850 99 V HN 0.120 nan 8.190 nan 0.000 0.461 100 I N -2.590 117.781 120.570 -0.331 0.000 3.042 100 I HA 0.736 4.904 4.170 -0.002 0.000 0.310 100 I C -1.524 174.388 176.117 -0.342 0.000 1.117 100 I CA -0.844 60.232 61.300 -0.373 0.000 1.003 100 I CB 2.122 39.809 38.000 -0.521 0.000 1.228 100 I HN -0.212 nan 8.210 nan 0.000 0.443 101 D N 2.309 122.517 120.400 -0.320 0.000 2.177 101 D HA 0.491 5.130 4.640 -0.002 0.000 0.247 101 D C -1.194 174.916 176.300 -0.316 0.000 1.063 101 D CA 0.276 54.148 54.000 -0.213 0.000 0.867 101 D CB 1.588 42.317 40.800 -0.119 0.000 1.168 101 D HN 0.266 nan 8.370 nan 0.000 0.445 102 F N 0.728 120.660 119.950 -0.029 0.000 2.450 102 F HA 0.225 4.751 4.527 -0.002 0.000 0.332 102 F C 1.280 177.086 175.800 0.011 0.000 1.093 102 F CA -0.793 57.203 58.000 -0.006 0.000 1.003 102 F CB 1.337 40.332 39.000 -0.008 0.000 1.151 102 F HN 0.133 nan 8.300 nan 0.000 0.474 103 S N 2.718 118.567 115.700 0.248 0.000 2.617 103 S HA 0.317 4.786 4.470 -0.002 0.000 0.259 103 S C 0.000 174.700 174.600 0.166 0.000 1.301 103 S CA -1.020 57.285 58.200 0.175 0.000 0.984 103 S CB 0.516 63.821 63.200 0.174 0.000 0.954 103 S HN 0.391 nan 8.310 nan 0.000 0.572 104 K N 1.866 122.332 120.400 0.110 0.000 2.380 104 K HA 0.238 4.557 4.320 -0.002 0.000 0.267 104 K C -2.350 174.296 176.600 0.076 0.000 0.990 104 K CA -1.776 54.551 56.287 0.067 0.000 0.946 104 K CB -0.526 32.002 32.500 0.047 0.000 0.937 104 K HN 0.549 nan 8.250 nan 0.000 0.491 105 P HA -0.023 nan 4.420 nan 0.000 0.267 105 P C 0.247 177.545 177.300 -0.002 0.000 1.205 105 P CA 0.071 63.117 63.100 -0.090 0.000 0.765 105 P CB 0.057 31.645 31.700 -0.186 0.000 0.828 106 F N 1.377 121.382 119.950 0.092 0.000 2.789 106 F HA 0.437 4.963 4.527 -0.002 0.000 0.300 106 F C 0.627 176.512 175.800 0.141 0.000 1.132 106 F CA -0.272 57.805 58.000 0.128 0.000 1.404 106 F CB 0.072 39.184 39.000 0.188 0.000 1.114 106 F HN 0.114 nan 8.300 nan 0.000 0.584 107 M N 0.485 119.907 119.600 -0.297 0.000 2.365 107 M HA 0.452 4.931 4.480 -0.002 0.000 0.287 107 M C -1.427 174.666 176.300 -0.346 0.000 1.154 107 M CA -0.331 54.843 55.300 -0.209 0.000 0.941 107 M CB 2.064 34.591 32.600 -0.122 0.000 1.704 107 M HN -0.107 nan 8.290 nan 0.000 0.479 108 S N 4.679 120.218 115.700 -0.267 0.000 2.578 108 S HA 0.921 5.389 4.470 -0.002 0.000 0.283 108 S C -0.902 173.497 174.600 -0.335 0.000 1.195 108 S CA -0.775 57.247 58.200 -0.297 0.000 1.050 108 S CB 1.295 64.378 63.200 -0.195 0.000 1.012 108 S HN 0.642 nan 8.310 nan 0.000 0.511 109 L N -0.749 120.250 121.223 -0.373 0.000 2.933 109 L HA 1.053 5.391 4.340 -0.002 0.000 0.271 109 L C -0.494 176.186 176.870 -0.316 0.000 1.071 109 L CA -0.963 53.664 54.840 -0.355 0.000 0.938 109 L CB 1.269 43.023 42.059 -0.508 0.000 1.534 109 L HN 0.766 nan 8.230 nan 0.000 0.396 110 G N -0.195 108.438 108.800 -0.279 0.000 2.608 110 G HA2 0.580 4.538 3.960 -0.002 0.000 0.291 110 G HA3 0.580 4.538 3.960 -0.002 0.000 0.291 110 G C -1.676 173.049 174.900 -0.291 0.000 1.425 110 G CA -0.974 43.948 45.100 -0.296 0.000 0.787 110 G HN 0.696 nan 8.290 nan 0.000 0.484 111 I N 1.779 122.116 120.570 -0.387 0.000 2.496 111 I HA 0.355 4.523 4.170 -0.002 0.000 0.285 111 I C 0.858 176.838 176.117 -0.229 0.000 1.080 111 I CA 0.147 61.235 61.300 -0.354 0.000 1.404 111 I CB 1.214 38.874 38.000 -0.567 0.000 1.403 111 I HN 0.590 nan 8.210 nan 0.000 0.539 112 S N 6.523 122.134 115.700 -0.148 0.000 2.704 112 S HA 0.729 5.198 4.470 -0.002 0.000 0.296 112 S C -0.697 173.865 174.600 -0.063 0.000 1.138 112 S CA -0.939 57.210 58.200 -0.085 0.000 0.875 112 S CB 1.860 65.027 63.200 -0.054 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.500 113 I N 1.514 122.065 120.570 -0.033 0.000 2.339 113 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 113 I C -0.217 175.902 176.117 0.004 0.000 0.994 113 I CA -0.425 60.859 61.300 -0.026 0.000 1.191 113 I CB 1.620 39.603 38.000 -0.028 0.000 1.343 113 I HN 0.608 nan 8.210 nan 0.000 0.458 114 M N 8.439 128.056 119.600 0.028 0.000 2.209 114 M HA 0.615 5.094 4.480 -0.002 0.000 0.355 114 M C -0.973 175.375 176.300 0.081 0.000 1.171 114 M CA -0.478 54.874 55.300 0.086 0.000 1.069 114 M CB 1.066 33.771 32.600 0.174 0.000 1.622 114 M HN 0.621 nan 8.290 nan 0.000 0.459 115 I N 1.154 121.767 120.570 0.071 0.000 2.892 115 I HA 0.621 4.790 4.170 -0.002 0.000 0.306 115 I C -0.970 175.191 176.117 0.073 0.000 1.078 115 I CA -1.237 60.100 61.300 0.062 0.000 1.032 115 I CB 1.802 39.823 38.000 0.035 0.000 1.229 115 I HN 0.579 nan 8.210 nan 0.000 0.435 116 K N 3.179 123.624 120.400 0.075 0.000 2.350 116 K HA 0.216 4.535 4.320 -0.002 0.000 0.279 116 K C -0.418 176.213 176.600 0.050 0.000 1.027 116 K CA 0.000 56.327 56.287 0.066 0.000 0.969 116 K CB 0.623 33.165 32.500 0.069 0.000 0.954 116 K HN 0.574 nan 8.250 nan 0.000 0.474 117 K N 2.422 122.849 120.400 0.044 0.000 2.511 117 K HA 0.045 4.363 4.320 -0.002 0.000 0.280 117 K C 0.771 177.389 176.600 0.031 0.000 1.008 117 K CA 1.201 57.509 56.287 0.036 0.000 1.050 117 K CB 0.242 32.761 32.500 0.033 0.000 0.889 117 K HN 0.933 nan 8.250 nan 0.000 0.484 118 G N 2.100 110.916 108.800 0.026 0.000 2.213 118 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.226 118 G C 0.184 175.097 174.900 0.022 0.000 0.992 118 G CA -0.109 45.005 45.100 0.023 0.000 0.632 118 G HN 0.579 nan 8.290 nan 0.000 0.511 119 T N 4.050 118.619 114.554 0.025 0.000 2.853 119 T HA 0.442 4.791 4.350 -0.002 0.000 0.298 119 T C -1.566 173.142 174.700 0.013 0.000 0.978 119 T CA 0.256 62.369 62.100 0.023 0.000 1.152 119 T CB 1.561 70.446 68.868 0.027 0.000 0.914 119 T HN 0.229 nan 8.240 nan 0.000 0.539 120 P HA 0.281 nan 4.420 nan 0.000 0.226 120 P C -0.870 176.426 177.300 -0.006 0.000 1.783 120 P CA -0.108 62.994 63.100 0.003 0.000 0.980 120 P CB -0.240 31.462 31.700 0.003 0.000 1.967 121 I N 1.293 121.858 120.570 -0.009 0.000 2.499 121 I HA 0.231 4.399 4.170 -0.002 0.000 0.288 121 I C 1.031 177.137 176.117 -0.018 0.000 1.048 121 I CA -0.624 60.663 61.300 -0.023 0.000 1.062 121 I CB 2.378 40.356 38.000 -0.036 0.000 1.238 121 I HN -0.013 nan 8.210 nan 0.000 0.426 122 E N 3.361 123.548 120.200 -0.020 0.000 2.364 122 E HA 0.123 4.472 4.350 -0.002 0.000 0.203 122 E C 0.223 176.816 176.600 -0.013 0.000 0.888 122 E CA 0.335 56.727 56.400 -0.012 0.000 0.989 122 E CB 0.732 30.426 29.700 -0.010 0.000 0.985 122 E HN 0.712 nan 8.360 nan 0.000 0.499 123 S N -2.004 113.684 115.700 -0.021 0.000 2.688 123 S HA 0.668 5.136 4.470 -0.002 0.000 0.275 123 S C 0.798 175.385 174.600 -0.022 0.000 1.175 123 S CA -0.383 57.811 58.200 -0.009 0.000 0.818 123 S CB 0.783 63.984 63.200 0.002 0.000 1.157 123 S HN 0.005 nan 8.310 nan 0.000 0.482 124 A N 0.236 123.073 122.820 0.028 0.000 2.015 124 A HA 0.224 4.543 4.320 -0.002 0.000 0.219 124 A C 2.202 179.794 177.584 0.013 0.000 1.163 124 A CA 1.974 54.043 52.037 0.054 0.000 0.646 124 A CB -1.861 17.304 19.000 0.274 0.000 0.806 124 A HN 1.284 nan 8.150 nan 0.000 0.448 125 E N 0.594 120.800 120.200 0.009 0.000 2.077 125 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 125 E C 1.590 178.164 176.600 -0.043 0.000 0.989 125 E CA 1.597 57.987 56.400 -0.017 0.000 0.800 125 E CB -0.890 28.798 29.700 -0.019 0.000 0.746 125 E HN 0.650 nan 8.360 nan 0.000 0.452 126 D N 0.358 120.726 120.400 -0.053 0.000 2.104 126 D HA -0.110 4.528 4.640 -0.002 0.000 0.194 126 D C 2.094 178.329 176.300 -0.107 0.000 0.994 126 D CA 1.180 55.142 54.000 -0.064 0.000 0.830 126 D CB -0.380 40.387 40.800 -0.056 0.000 0.959 126 D HN 0.424 nan 8.370 nan 0.000 0.452 127 L N 0.922 122.029 121.223 -0.193 0.000 2.042 127 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 127 L C 2.526 179.219 176.870 -0.295 0.000 1.076 127 L CA 1.479 56.094 54.840 -0.374 0.000 0.749 127 L CB -0.544 41.036 42.059 -0.799 0.000 0.893 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.293 115.299 115.700 -0.181 0.000 2.423 128 S HA -0.156 4.313 4.470 -0.002 0.000 0.231 128 S C 2.149 176.742 174.600 -0.013 0.000 1.014 128 S CA 1.143 59.326 58.200 -0.028 0.000 0.965 128 S CB -0.403 62.816 63.200 0.032 0.000 0.785 128 S HN 0.400 nan 8.310 nan 0.000 0.495 129 K N 0.408 120.788 120.400 -0.034 0.000 2.459 129 K HA 0.227 4.546 4.320 -0.002 0.000 0.193 129 K C 0.897 177.483 176.600 -0.024 0.000 1.030 129 K CA 0.857 57.131 56.287 -0.021 0.000 1.026 129 K CB -0.574 31.912 32.500 -0.023 0.000 0.809 129 K HN 0.925 nan 8.250 nan 0.000 0.504 130 Q N -3.049 116.728 119.800 -0.037 0.000 2.605 130 Q HA 0.588 4.926 4.340 -0.002 0.000 0.296 130 Q C 0.286 176.248 176.000 -0.064 0.000 1.056 130 Q CA -0.120 55.661 55.803 -0.035 0.000 0.778 130 Q CB 1.501 30.223 28.738 -0.026 0.000 1.497 130 Q HN 0.026 nan 8.270 nan 0.000 0.443 131 T N -4.346 110.173 114.554 -0.058 0.000 3.087 131 T HA 0.173 4.522 4.350 -0.002 0.000 0.283 131 T C 0.967 175.653 174.700 -0.022 0.000 0.956 131 T CA 0.252 62.295 62.100 -0.096 0.000 0.894 131 T CB 0.083 68.919 68.868 -0.053 0.000 1.160 131 T HN 0.671 nan 8.240 nan 0.000 0.532 132 E N 1.249 121.449 120.200 -0.001 0.000 2.110 132 E HA 0.001 4.349 4.350 -0.002 0.000 0.193 132 E C -0.020 176.603 176.600 0.039 0.000 0.988 132 E CA 0.739 57.151 56.400 0.020 0.000 0.804 132 E CB -0.018 29.692 29.700 0.016 0.000 0.745 132 E HN 0.581 nan 8.360 nan 0.000 0.458 133 I N 1.496 122.091 120.570 0.043 0.000 2.315 133 I HA 0.218 4.386 4.170 -0.002 0.000 0.291 133 I C 0.082 176.270 176.117 0.119 0.000 1.006 133 I CA -0.743 60.603 61.300 0.076 0.000 1.265 133 I CB 1.478 39.512 38.000 0.057 0.000 1.387 133 I HN 0.044 nan 8.210 nan 0.000 0.475 134 A N 7.102 130.017 122.820 0.159 0.000 2.386 134 A HA 0.570 4.888 4.320 -0.002 0.000 0.248 134 A C -0.886 176.793 177.584 0.157 0.000 1.082 134 A CA 0.104 52.261 52.037 0.201 0.000 0.789 134 A CB 0.259 19.445 19.000 0.310 0.000 1.025 134 A HN 0.713 nan 8.150 nan 0.000 0.490 135 Y N -1.603 118.723 120.300 0.042 0.000 2.519 135 Y HA 0.740 5.289 4.550 -0.001 0.000 0.336 135 Y C -0.060 175.817 175.900 -0.038 0.000 1.089 135 Y CA -0.504 57.469 58.100 -0.211 0.000 1.025 135 Y CB 0.819 39.176 38.460 -0.173 0.000 1.318 135 Y HN 1.093 nan 8.280 nan 0.000 0.452 136 G N 0.355 109.173 108.800 0.030 0.000 2.663 136 G HA2 0.619 4.577 3.960 -0.002 0.000 0.299 136 G HA3 0.619 4.577 3.960 -0.002 0.000 0.299 136 G C -1.235 173.866 174.900 0.335 0.000 1.372 136 G CA -0.409 44.772 45.100 0.135 0.000 0.781 136 G HN 1.125 nan 8.290 nan 0.000 0.491 137 T N -2.479 112.359 114.554 0.473 0.000 2.762 137 T HA 0.703 5.051 4.350 -0.002 0.000 0.272 137 T C -0.332 174.757 174.700 0.649 0.000 0.982 137 T CA -0.663 61.738 62.100 0.502 0.000 1.013 137 T CB 1.323 70.457 68.868 0.444 0.000 1.309 137 T HN 0.756 nan 8.240 nan 0.000 0.572 138 L N 1.377 122.898 121.223 0.497 0.000 2.461 138 L HA 0.315 4.653 4.340 -0.002 0.000 0.272 138 L C 1.227 178.274 176.870 0.294 0.000 1.197 138 L CA 0.335 55.415 54.840 0.400 0.000 0.836 138 L CB 0.367 42.604 42.059 0.296 0.000 1.105 138 L HN 0.860 nan 8.230 nan 0.000 0.477 139 D N 0.118 120.649 120.400 0.218 0.000 2.348 139 D HA -0.010 4.629 4.640 -0.002 0.000 0.216 139 D C -0.086 176.209 176.300 -0.009 0.000 0.970 139 D CA 0.967 55.007 54.000 0.066 0.000 0.889 139 D CB 0.255 41.113 40.800 0.097 0.000 0.912 139 D HN 0.572 nan 8.370 nan 0.000 0.524 140 S N -2.412 113.321 115.700 0.055 0.000 2.588 140 S HA 0.742 5.211 4.470 -0.002 0.000 0.275 140 S C 0.329 174.969 174.600 0.066 0.000 1.130 140 S CA -0.212 58.012 58.200 0.039 0.000 0.855 140 S CB 2.051 65.280 63.200 0.049 0.000 1.116 140 S HN 0.365 nan 8.310 nan 0.000 0.472 141 G N 1.372 110.200 108.800 0.047 0.000 2.508 141 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.220 141 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.220 141 G C 0.737 175.658 174.900 0.034 0.000 1.287 141 G CA 0.288 45.420 45.100 0.054 0.000 0.916 141 G HN 1.523 nan 8.290 nan 0.000 0.574 142 S N -0.926 114.784 115.700 0.017 0.000 2.353 142 S HA -0.116 4.352 4.470 -0.002 0.000 0.222 142 S C 2.587 177.192 174.600 0.007 0.000 1.035 142 S CA 2.895 61.088 58.200 -0.012 0.000 1.025 142 S CB -0.658 62.501 63.200 -0.069 0.000 0.902 142 S HN 0.999 nan 8.310 nan 0.000 0.440 143 T N 1.339 115.911 114.554 0.029 0.000 2.812 143 T HA -0.023 4.326 4.350 -0.002 0.000 0.264 143 T C 1.875 176.726 174.700 0.252 0.000 1.042 143 T CA 1.177 63.330 62.100 0.088 0.000 1.140 143 T CB -0.199 68.725 68.868 0.094 0.000 0.870 143 T HN 0.383 nan 8.240 nan 0.000 0.445 144 K N 0.870 121.388 120.400 0.198 0.000 2.057 144 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 144 K C 2.332 178.904 176.600 -0.047 0.000 1.049 144 K CA 1.045 57.432 56.287 0.167 0.000 0.931 144 K CB 0.037 32.575 32.500 0.064 0.000 0.714 144 K HN 0.174 nan 8.250 nan 0.000 0.440 145 E N -0.025 120.143 120.200 -0.054 0.000 2.153 145 E HA -0.192 4.156 4.350 -0.002 0.000 0.194 145 E C 1.749 178.258 176.600 -0.152 0.000 0.988 145 E CA 0.860 57.181 56.400 -0.133 0.000 0.811 145 E CB -0.172 29.488 29.700 -0.067 0.000 0.746 145 E HN 0.317 nan 8.360 nan 0.000 0.466 146 F N 0.514 120.329 119.950 -0.226 0.000 2.075 146 F HA -0.218 4.307 4.527 -0.003 0.000 0.297 146 F C 2.010 177.578 175.800 -0.387 0.000 1.113 146 F CA 1.475 59.278 58.000 -0.328 0.000 1.218 146 F CB -0.476 38.259 39.000 -0.441 0.000 0.984 146 F HN -0.091 nan 8.300 nan 0.000 0.472 147 F N 0.233 120.056 119.950 -0.212 0.000 2.186 147 F HA -0.067 4.458 4.527 -0.004 0.000 0.299 147 F C 2.699 178.044 175.800 -0.759 0.000 1.090 147 F CA 1.421 59.257 58.000 -0.274 0.000 1.307 147 F CB -0.634 38.444 39.000 0.131 0.000 1.019 147 F HN -0.143 nan 8.300 nan 0.000 0.489 148 R N 0.198 120.051 120.500 -1.078 0.000 2.083 148 R HA -0.136 4.202 4.340 -0.002 0.000 0.237 148 R C 2.314 178.224 176.300 -0.649 0.000 1.137 148 R CA 1.488 56.689 56.100 -1.499 0.000 0.951 148 R CB -0.095 29.600 30.300 -1.007 0.000 0.851 148 R HN 0.018 nan 8.270 nan 0.000 0.434 149 R N -0.403 119.831 120.500 -0.444 0.000 2.280 149 R HA 0.155 4.494 4.340 -0.002 0.000 0.195 149 R C 0.791 176.931 176.300 -0.267 0.000 0.935 149 R CA 0.369 56.304 56.100 -0.276 0.000 1.033 149 R CB 0.025 30.195 30.300 -0.217 0.000 0.964 149 R HN 0.259 nan 8.270 nan 0.000 0.489 150 S N 1.030 116.505 115.700 -0.376 0.000 2.552 150 S HA 0.026 4.494 4.470 -0.002 0.000 0.289 150 S C 0.828 175.353 174.600 -0.125 0.000 1.304 150 S CA 0.086 58.081 58.200 -0.342 0.000 1.063 150 S CB 0.444 63.391 63.200 -0.422 0.000 0.848 150 S HN 0.217 nan 8.310 nan 0.000 0.499 151 K N 3.426 123.770 120.400 -0.093 0.000 2.358 151 K HA 0.259 4.577 4.320 -0.002 0.000 0.200 151 K C 0.037 176.620 176.600 -0.028 0.000 1.030 151 K CA 0.031 56.295 56.287 -0.038 0.000 1.097 151 K CB 0.153 32.630 32.500 -0.039 0.000 0.862 151 K HN 0.619 nan 8.250 nan 0.000 0.534 152 I N 1.525 122.071 120.570 -0.039 0.000 2.533 152 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 152 I C 1.747 177.813 176.117 -0.084 0.000 1.109 152 I CA -0.242 61.004 61.300 -0.090 0.000 1.412 152 I CB 1.223 39.116 38.000 -0.178 0.000 1.396 152 I HN 0.036 nan 8.210 nan 0.000 0.543 153 A N 6.322 129.090 122.820 -0.086 0.000 1.894 153 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 153 A C 2.165 179.729 177.584 -0.033 0.000 1.237 153 A CA 2.424 54.433 52.037 -0.047 0.000 0.660 153 A CB -0.867 18.099 19.000 -0.057 0.000 0.835 153 A HN 0.621 nan 8.150 nan 0.000 0.461 154 V N -1.276 118.548 119.914 -0.150 0.000 2.427 154 V HA -0.176 3.942 4.120 -0.002 0.000 0.248 154 V C 2.315 178.484 176.094 0.126 0.000 1.051 154 V CA 1.930 64.175 62.300 -0.092 0.000 1.048 154 V CB -0.895 30.795 31.823 -0.220 0.000 0.666 154 V HN 0.560 nan 8.190 nan 0.000 0.456 155 F N 0.561 120.624 119.950 0.189 0.000 2.325 155 F HA -0.043 4.483 4.527 -0.003 0.000 0.299 155 F C 2.150 178.169 175.800 0.365 0.000 1.090 155 F CA 1.090 59.290 58.000 0.333 0.000 1.392 155 F CB -1.018 38.047 39.000 0.109 0.000 1.053 155 F HN 0.303 nan 8.300 nan 0.000 0.521 156 D N 0.448 121.062 120.400 0.357 0.000 2.117 156 D HA -0.181 4.457 4.640 -0.002 0.000 0.198 156 D C 2.212 178.710 176.300 0.330 0.000 0.982 156 D CA 1.219 55.412 54.000 0.321 0.000 0.828 156 D CB -0.066 40.843 40.800 0.181 0.000 0.967 156 D HN 0.159 nan 8.370 nan 0.000 0.464 157 K N -0.662 119.893 120.400 0.259 0.000 2.148 157 K HA -0.093 4.225 4.320 -0.002 0.000 0.204 157 K C 2.086 178.868 176.600 0.304 0.000 1.050 157 K CA 0.941 57.362 56.287 0.223 0.000 0.942 157 K CB -0.025 32.566 32.500 0.152 0.000 0.724 157 K HN 0.216 nan 8.250 nan 0.000 0.446 158 M N -0.632 119.214 119.600 0.411 0.000 2.200 158 M HA -0.139 4.339 4.480 -0.002 0.000 0.265 158 M C 1.982 178.565 176.300 0.472 0.000 1.066 158 M CA 1.223 56.824 55.300 0.503 0.000 1.127 158 M CB -0.323 32.589 32.600 0.519 0.000 1.379 158 M HN 0.383 nan 8.290 nan 0.000 0.420 159 W N 1.190 122.671 121.300 0.303 0.000 2.381 159 W HA -0.176 4.482 4.660 -0.003 0.000 0.301 159 W C 1.568 178.189 176.519 0.170 0.000 1.205 159 W CA 1.663 59.151 57.345 0.238 0.000 1.285 159 W CB -0.218 29.416 29.460 0.290 0.000 1.133 159 W HN 0.157 nan 8.180 nan 0.000 0.521 160 T N 0.479 115.082 114.554 0.081 0.000 2.720 160 T HA -0.331 4.018 4.350 -0.002 0.000 0.268 160 T C 1.334 175.967 174.700 -0.111 0.000 1.037 160 T CA 2.074 64.130 62.100 -0.074 0.000 1.144 160 T CB -1.010 67.897 68.868 0.063 0.000 0.864 160 T HN 0.395 nan 8.240 nan 0.000 0.444 161 Y N 1.615 121.853 120.300 -0.103 0.000 2.114 161 Y HA -0.078 4.471 4.550 -0.000 0.000 0.284 161 Y C 2.285 178.012 175.900 -0.288 0.000 1.143 161 Y CA 1.310 59.313 58.100 -0.161 0.000 1.135 161 Y CB -0.464 37.925 38.460 -0.119 0.000 0.980 161 Y HN 0.097 nan 8.280 nan 0.000 0.499 162 M N 0.019 119.295 119.600 -0.540 0.000 2.229 162 M HA -0.177 4.301 4.480 -0.002 0.000 0.264 162 M C 2.157 178.085 176.300 -0.620 0.000 1.063 162 M CA 1.542 56.403 55.300 -0.732 0.000 1.114 162 M CB -0.326 32.094 32.600 -0.299 0.000 1.387 162 M HN 0.224 nan 8.290 nan 0.000 0.420 163 R N -0.425 119.674 120.500 -0.669 0.000 2.153 163 R HA -0.150 4.189 4.340 -0.002 0.000 0.252 163 R C 1.317 177.430 176.300 -0.312 0.000 1.158 163 R CA 1.593 57.340 56.100 -0.589 0.000 0.975 163 R CB -0.225 29.657 30.300 -0.697 0.000 0.871 163 R HN 0.259 nan 8.270 nan 0.000 0.450 164 S N -2.210 113.265 115.700 -0.376 0.000 2.760 164 S HA 0.242 4.711 4.470 -0.002 0.000 0.263 164 S C -0.395 174.011 174.600 -0.325 0.000 1.007 164 S CA -0.215 57.816 58.200 -0.282 0.000 1.358 164 S CB 1.309 64.370 63.200 -0.232 0.000 1.228 164 S HN 0.389 nan 8.310 nan 0.000 0.684 165 A N 1.936 124.447 122.820 -0.514 0.000 2.477 165 A HA 0.525 4.843 4.320 -0.002 0.000 0.246 165 A C 0.080 177.487 177.584 -0.294 0.000 1.078 165 A CA 0.491 52.200 52.037 -0.547 0.000 0.770 165 A CB 0.270 18.724 19.000 -0.911 0.000 1.011 165 A HN 0.167 nan 8.150 nan 0.000 0.494 166 E N 2.067 122.155 120.200 -0.188 0.000 2.216 166 E HA 0.437 4.786 4.350 -0.002 0.000 0.260 166 E C -2.265 174.289 176.600 -0.076 0.000 0.880 166 E CA -1.360 54.971 56.400 -0.114 0.000 0.765 166 E CB 1.373 31.025 29.700 -0.080 0.000 1.174 166 E HN 0.617 nan 8.360 nan 0.000 0.417 167 P HA 0.083 nan 4.420 nan 0.000 0.272 167 P C -0.218 177.001 177.300 -0.135 0.000 1.240 167 P CA -0.400 62.648 63.100 -0.087 0.000 0.791 167 P CB 0.514 32.172 31.700 -0.071 0.000 0.978 168 S N -0.148 115.478 115.700 -0.124 0.000 2.558 168 S HA 0.061 4.530 4.470 -0.002 0.000 0.288 168 S C 0.885 175.364 174.600 -0.202 0.000 1.318 168 S CA -0.142 57.965 58.200 -0.155 0.000 1.056 168 S CB -0.050 63.124 63.200 -0.042 0.000 0.853 168 S HN 0.353 nan 8.310 nan 0.000 0.505 169 V N 2.702 122.394 119.914 -0.370 0.000 3.528 169 V HA 0.485 4.604 4.120 -0.002 0.000 0.294 169 V C 0.073 176.049 176.094 -0.197 0.000 1.404 169 V CA -0.343 61.796 62.300 -0.269 0.000 1.065 169 V CB -1.096 30.541 31.823 -0.310 0.000 0.904 169 V HN 0.657 nan 8.190 nan 0.000 0.435 170 F N 1.787 121.786 119.950 0.081 0.000 2.375 170 F HA 0.681 5.207 4.527 -0.002 0.000 0.333 170 F C 0.347 176.198 175.800 0.085 0.000 1.104 170 F CA -0.721 57.358 58.000 0.132 0.000 1.149 170 F CB 1.690 40.758 39.000 0.113 0.000 1.190 170 F HN 0.059 nan 8.300 nan 0.000 0.533 171 V N 0.502 120.606 119.914 0.318 0.000 2.864 171 V HA 0.553 4.672 4.120 -0.002 0.000 0.314 171 V C 0.333 176.524 176.094 0.162 0.000 1.073 171 V CA -1.083 61.306 62.300 0.150 0.000 0.956 171 V CB 2.042 33.884 31.823 0.032 0.000 1.023 171 V HN 0.827 nan 8.190 nan 0.000 0.435 172 R N 0.950 121.508 120.500 0.097 0.000 2.127 172 R HA 0.191 4.530 4.340 -0.002 0.000 0.217 172 R C 0.667 177.025 176.300 0.097 0.000 1.074 172 R CA 1.248 57.404 56.100 0.092 0.000 0.991 172 R CB 0.175 30.511 30.300 0.060 0.000 0.895 172 R HN 0.977 nan 8.270 nan 0.000 0.450 173 T N -4.353 110.251 114.554 0.083 0.000 2.901 173 T HA 0.237 4.586 4.350 -0.002 0.000 0.293 173 T C 0.864 175.624 174.700 0.100 0.000 1.084 173 T CA -0.839 61.317 62.100 0.094 0.000 1.008 173 T CB 2.076 70.983 68.868 0.065 0.000 1.170 173 T HN -0.203 nan 8.240 nan 0.000 0.509 174 T N 1.383 116.027 114.554 0.150 0.000 2.684 174 T HA -0.083 4.265 4.350 -0.002 0.000 0.267 174 T C 2.425 177.172 174.700 0.080 0.000 1.036 174 T CA 1.785 64.000 62.100 0.193 0.000 1.148 174 T CB -0.906 68.101 68.868 0.232 0.000 0.863 174 T HN 0.863 nan 8.240 nan 0.000 0.436 175 A N 1.279 124.140 122.820 0.068 0.000 1.948 175 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 175 A C 2.229 179.802 177.584 -0.018 0.000 1.177 175 A CA 2.057 54.115 52.037 0.036 0.000 0.636 175 A CB -0.645 18.379 19.000 0.040 0.000 0.815 175 A HN 0.619 nan 8.150 nan 0.000 0.449 176 E N -0.838 119.340 120.200 -0.037 0.000 2.106 176 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 176 E C 2.119 178.616 176.600 -0.173 0.000 0.984 176 E CA 0.832 57.185 56.400 -0.078 0.000 0.806 176 E CB -0.347 29.322 29.700 -0.051 0.000 0.750 176 E HN 0.551 nan 8.360 nan 0.000 0.458 177 G N 0.510 109.123 108.800 -0.313 0.000 2.418 177 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.217 177 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.217 177 G C 1.639 176.281 174.900 -0.429 0.000 1.158 177 G CA 0.846 45.517 45.100 -0.716 0.000 0.771 177 G HN 0.203 nan 8.290 nan 0.000 0.545 178 V N 1.448 121.236 119.914 -0.211 0.000 2.358 178 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 178 V C 3.295 179.391 176.094 0.005 0.000 1.047 178 V CA 1.952 64.250 62.300 -0.004 0.000 1.035 178 V CB -0.730 31.130 31.823 0.062 0.000 0.658 178 V HN 0.463 nan 8.190 nan 0.000 0.452 179 A N -0.158 122.644 122.820 -0.030 0.000 1.930 179 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 179 A C 2.394 179.957 177.584 -0.034 0.000 1.175 179 A CA 1.859 53.882 52.037 -0.023 0.000 0.627 179 A CB -0.517 18.464 19.000 -0.032 0.000 0.815 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 R N -0.475 119.976 120.500 -0.082 0.000 2.092 180 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 180 R C 1.885 178.206 176.300 0.034 0.000 1.119 180 R CA 1.535 57.553 56.100 -0.137 0.000 0.970 180 R CB -0.312 29.741 30.300 -0.412 0.000 0.864 180 R HN 0.303 nan 8.270 nan 0.000 0.440 181 V N 0.841 120.862 119.914 0.178 0.000 2.295 181 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 181 V C 2.333 178.505 176.094 0.131 0.000 1.049 181 V CA 1.914 64.362 62.300 0.246 0.000 1.024 181 V CB -0.465 31.497 31.823 0.232 0.000 0.648 181 V HN 0.364 nan 8.190 nan 0.000 0.447 182 R N -0.063 120.486 120.500 0.082 0.000 2.120 182 R HA -0.075 4.264 4.340 -0.002 0.000 0.234 182 R C 1.917 178.242 176.300 0.041 0.000 1.123 182 R CA 0.880 57.013 56.100 0.055 0.000 0.975 182 R CB -0.088 30.235 30.300 0.039 0.000 0.866 182 R HN 0.343 nan 8.270 nan 0.000 0.446 183 K N -0.546 119.872 120.400 0.030 0.000 2.358 183 K HA 0.184 4.502 4.320 -0.002 0.000 0.197 183 K C 0.837 177.448 176.600 0.019 0.000 1.025 183 K CA 0.294 56.590 56.287 0.015 0.000 1.104 183 K CB 1.169 33.665 32.500 -0.006 0.000 0.855 183 K HN -0.066 nan 8.250 nan 0.000 0.531 184 S N 0.975 116.701 115.700 0.043 0.000 2.597 184 S HA 0.097 4.565 4.470 -0.002 0.000 0.224 184 S C -0.007 174.631 174.600 0.064 0.000 0.955 184 S CA -0.189 58.044 58.200 0.055 0.000 0.933 184 S CB -0.019 63.240 63.200 0.098 0.000 0.788 184 S HN 0.228 nan 8.310 nan 0.000 0.488 185 K N 0.738 121.170 120.400 0.053 0.000 3.035 185 K HA -0.217 4.102 4.320 -0.002 0.000 0.262 185 K C 0.751 177.383 176.600 0.053 0.000 1.024 185 K CA 0.318 56.632 56.287 0.046 0.000 0.748 185 K CB -2.267 30.253 32.500 0.034 0.000 1.247 185 K HN 0.619 nan 8.250 nan 0.000 0.482 186 G N -0.031 108.811 108.800 0.070 0.000 2.136 186 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.242 186 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.242 186 G C 0.451 175.398 174.900 0.078 0.000 0.989 186 G CA 0.478 45.619 45.100 0.068 0.000 0.682 186 G HN 0.244 nan 8.290 nan 0.000 0.522 187 K N -0.970 119.493 120.400 0.105 0.000 2.373 187 K HA 0.282 4.601 4.320 -0.002 0.000 0.202 187 K C -0.275 176.447 176.600 0.203 0.000 1.025 187 K CA -0.240 56.118 56.287 0.118 0.000 1.115 187 K CB 0.767 33.323 32.500 0.094 0.000 0.858 187 K HN 0.525 nan 8.250 nan 0.000 0.525 188 Y N 0.572 120.911 120.300 0.064 0.000 2.386 188 Y HA 0.500 5.049 4.550 -0.001 0.000 0.334 188 Y C -1.436 174.536 175.900 0.120 0.000 1.002 188 Y CA -1.320 56.833 58.100 0.088 0.000 1.068 188 Y CB 1.573 40.069 38.460 0.059 0.000 1.203 188 Y HN -0.004 nan 8.280 nan 0.000 0.443 189 A N 5.280 127.853 122.820 -0.412 0.000 2.330 189 A HA 0.606 4.924 4.320 -0.002 0.000 0.327 189 A C -2.338 174.987 177.584 -0.432 0.000 1.155 189 A CA -0.539 51.338 52.037 -0.265 0.000 0.803 189 A CB 0.645 19.581 19.000 -0.107 0.000 1.208 189 A HN 0.682 nan 8.150 nan 0.000 0.477 190 Y N 2.286 122.430 120.300 -0.259 0.000 2.335 190 Y HA 0.606 5.154 4.550 -0.003 0.000 0.338 190 Y C -1.075 174.831 175.900 0.009 0.000 0.977 190 Y CA -1.310 56.726 58.100 -0.106 0.000 1.114 190 Y CB 1.285 39.801 38.460 0.094 0.000 1.182 190 Y HN 0.548 nan 8.280 nan 0.000 0.463 191 L N 8.270 129.325 121.223 -0.281 0.000 2.257 191 L HA 0.586 4.924 4.340 -0.002 0.000 0.290 191 L C -0.598 175.989 176.870 -0.472 0.000 1.044 191 L CA -0.355 54.343 54.840 -0.238 0.000 0.810 191 L CB 0.628 42.711 42.059 0.040 0.000 1.193 191 L HN 0.702 nan 8.230 nan 0.000 0.425 192 L N -0.234 120.763 121.223 -0.378 0.000 2.654 192 L HA 0.674 5.012 4.340 -0.002 0.000 0.257 192 L C -0.918 175.859 176.870 -0.156 0.000 1.093 192 L CA -1.215 53.438 54.840 -0.312 0.000 0.903 192 L CB 1.582 43.400 42.059 -0.402 0.000 1.520 192 L HN 0.162 nan 8.230 nan 0.000 0.402 193 E N 0.922 121.068 120.200 -0.090 0.000 2.465 193 E HA 0.073 4.422 4.350 -0.002 0.000 0.260 193 E C 1.078 177.672 176.600 -0.010 0.000 0.980 193 E CA 0.842 57.203 56.400 -0.064 0.000 0.927 193 E CB 1.195 30.904 29.700 0.017 0.000 0.934 193 E HN 0.698 nan 8.360 nan 0.000 0.459 194 S N 1.467 117.135 115.700 -0.054 0.000 2.400 194 S HA -0.257 4.211 4.470 -0.002 0.000 0.232 194 S C 1.847 176.498 174.600 0.084 0.000 1.025 194 S CA 1.569 59.763 58.200 -0.010 0.000 0.993 194 S CB -0.746 62.414 63.200 -0.066 0.000 0.808 194 S HN 0.677 nan 8.310 nan 0.000 0.478 195 T N -0.401 114.224 114.554 0.118 0.000 2.777 195 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 195 T C 1.705 176.701 174.700 0.493 0.000 1.040 195 T CA 1.405 63.675 62.100 0.284 0.000 1.141 195 T CB -0.524 68.571 68.868 0.379 0.000 0.868 195 T HN 0.346 nan 8.240 nan 0.000 0.444 196 M N 2.141 121.959 119.600 0.364 0.000 2.200 196 M HA 0.159 4.637 4.480 -0.002 0.000 0.265 196 M C 1.955 178.439 176.300 0.307 0.000 1.066 196 M CA 1.128 56.633 55.300 0.342 0.000 1.127 196 M CB -1.028 31.730 32.600 0.264 0.000 1.379 196 M HN 0.180 nan 8.290 nan 0.000 0.420 197 N N 1.009 119.845 118.700 0.226 0.000 2.069 197 N HA -0.228 4.511 4.740 -0.002 0.000 0.191 197 N C 1.450 177.084 175.510 0.207 0.000 1.031 197 N CA 2.082 55.241 53.050 0.182 0.000 0.852 197 N CB -0.323 38.229 38.487 0.108 0.000 1.018 197 N HN 0.738 nan 8.380 nan 0.000 0.423 198 E N -1.768 118.586 120.200 0.257 0.000 2.358 198 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 198 E C 1.629 178.436 176.600 0.345 0.000 1.010 198 E CA 0.502 57.073 56.400 0.285 0.000 0.856 198 E CB -0.496 29.375 29.700 0.286 0.000 0.795 198 E HN 0.517 nan 8.360 nan 0.000 0.504 199 Y N 1.742 122.181 120.300 0.233 0.000 2.243 199 Y HA -0.043 4.505 4.550 -0.003 0.000 0.293 199 Y C 2.051 177.927 175.900 -0.039 0.000 1.124 199 Y CA 0.993 59.059 58.100 -0.057 0.000 1.159 199 Y CB 0.088 38.377 38.460 -0.286 0.000 1.008 199 Y HN -0.048 nan 8.280 nan 0.000 0.527 200 I N 0.723 121.320 120.570 0.045 0.000 2.394 200 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 200 I C 2.248 178.346 176.117 -0.032 0.000 1.136 200 I CA 1.459 62.746 61.300 -0.021 0.000 1.425 200 I CB -1.294 36.773 38.000 0.112 0.000 1.079 200 I HN 0.395 nan 8.210 nan 0.000 0.425 201 E N 0.657 120.875 120.200 0.029 0.000 2.333 201 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 201 E C 1.458 178.061 176.600 0.006 0.000 1.007 201 E CA 0.801 57.227 56.400 0.044 0.000 0.845 201 E CB 0.284 30.044 29.700 0.100 0.000 0.766 201 E HN 0.431 nan 8.360 nan 0.000 0.507 202 Q N 0.013 119.765 119.800 -0.080 0.000 2.282 202 Q HA 0.128 4.467 4.340 -0.002 0.000 0.206 202 Q C -0.087 175.798 176.000 -0.191 0.000 0.878 202 Q CA 0.110 55.846 55.803 -0.113 0.000 0.944 202 Q CB 0.654 29.300 28.738 -0.153 0.000 1.100 202 Q HN -0.045 nan 8.270 nan 0.000 0.509 203 R N 1.054 121.427 120.500 -0.212 0.000 2.457 203 R HA 0.284 4.622 4.340 -0.002 0.000 0.284 203 R C 0.018 176.270 176.300 -0.080 0.000 1.024 203 R CA -0.257 55.734 56.100 -0.181 0.000 1.025 203 R CB 0.682 30.868 30.300 -0.190 0.000 1.063 203 R HN -0.099 nan 8.270 nan 0.000 0.493 204 K N 2.846 123.212 120.400 -0.057 0.000 2.319 204 K HA 0.100 4.418 4.320 -0.002 0.000 0.265 204 K C -1.594 174.997 176.600 -0.015 0.000 1.000 204 K CA -1.095 55.176 56.287 -0.025 0.000 0.943 204 K CB 0.417 32.907 32.500 -0.017 0.000 0.950 204 K HN 0.398 nan 8.250 nan 0.000 0.485 205 P HA 0.185 nan 4.420 nan 0.000 0.243 205 P C -0.865 176.439 177.300 0.007 0.000 1.672 205 P CA -0.225 62.877 63.100 0.002 0.000 1.000 205 P CB -0.337 31.367 31.700 0.007 0.000 1.562 206 c N 0.766 119.368 118.600 0.004 0.000 4.350 206 c HA -0.120 4.448 4.570 -0.002 0.000 0.302 206 c C 1.201 175.304 174.090 0.022 0.000 1.390 206 c CA 1.092 57.428 56.329 0.011 0.000 2.016 206 c CB -2.943 39.575 42.510 0.012 0.000 1.271 206 c HN 0.525 nan 8.230 nan 0.000 0.760 207 D N -0.429 119.986 120.400 0.026 0.000 2.398 207 D HA 0.138 4.777 4.640 -0.002 0.000 0.210 207 D C 0.652 176.978 176.300 0.044 0.000 1.094 207 D CA 0.823 54.843 54.000 0.032 0.000 0.839 207 D CB -0.072 40.746 40.800 0.031 0.000 0.963 207 D HN 0.687 nan 8.370 nan 0.000 0.506 208 T N -2.135 112.448 114.554 0.048 0.000 2.943 208 T HA 0.661 5.010 4.350 -0.002 0.000 0.284 208 T C -0.119 174.618 174.700 0.063 0.000 1.015 208 T CA -0.980 61.159 62.100 0.064 0.000 1.042 208 T CB 2.227 71.143 68.868 0.079 0.000 1.055 208 T HN 0.106 nan 8.240 nan 0.000 0.500 209 M N 1.578 121.219 119.600 0.068 0.000 2.322 209 M HA 0.427 4.905 4.480 -0.002 0.000 0.285 209 M C -1.381 174.958 176.300 0.065 0.000 1.119 209 M CA -0.716 54.622 55.300 0.063 0.000 0.953 209 M CB 2.219 34.848 32.600 0.049 0.000 1.701 209 M HN 0.843 nan 8.290 nan 0.000 0.479 210 K N 4.339 124.780 120.400 0.068 0.000 2.258 210 K HA 0.618 4.936 4.320 -0.002 0.000 0.284 210 K C -1.308 175.315 176.600 0.040 0.000 1.051 210 K CA -0.517 55.805 56.287 0.059 0.000 0.923 210 K CB 0.771 33.315 32.500 0.073 0.000 1.046 210 K HN 0.549 nan 8.250 nan 0.000 0.474 211 V N 0.545 120.474 119.914 0.025 0.000 2.962 211 V HA 0.874 4.993 4.120 -0.002 0.000 0.313 211 V C 0.112 176.210 176.094 0.006 0.000 1.099 211 V CA -0.182 62.127 62.300 0.015 0.000 0.971 211 V CB 0.858 32.687 31.823 0.010 0.000 1.028 211 V HN 1.081 nan 8.190 nan 0.000 0.430 212 G N 1.339 110.141 108.800 0.004 0.000 2.860 212 G HA2 0.350 4.309 3.960 -0.002 0.000 0.553 212 G HA3 0.350 4.309 3.960 -0.002 0.000 0.553 212 G C 0.210 175.109 174.900 -0.001 0.000 1.439 212 G CA -0.073 45.028 45.100 0.002 0.000 0.879 212 G HN 2.146 nan 8.290 nan 0.000 0.545 213 G N -0.147 108.654 108.800 0.001 0.000 2.572 213 G HA2 0.497 4.456 3.960 -0.002 0.000 0.261 213 G HA3 0.497 4.456 3.960 -0.002 0.000 0.261 213 G C 0.286 175.179 174.900 -0.013 0.000 1.197 213 G CA -0.104 44.992 45.100 -0.006 0.000 0.870 213 G HN 0.844 nan 8.290 nan 0.000 0.548 214 N N -0.388 118.289 118.700 -0.039 0.000 2.453 214 N HA 0.065 4.804 4.740 -0.002 0.000 0.253 214 N C 1.554 177.030 175.510 -0.058 0.000 1.252 214 N CA -0.336 52.667 53.050 -0.079 0.000 0.917 214 N CB 1.387 39.802 38.487 -0.120 0.000 1.117 214 N HN 0.321 nan 8.380 nan 0.000 0.442 215 L N -0.462 120.679 121.223 -0.137 0.000 2.307 215 L HA 0.048 4.387 4.340 -0.002 0.000 0.211 215 L C 0.508 177.299 176.870 -0.132 0.000 1.099 215 L CA 0.735 55.515 54.840 -0.100 0.000 0.816 215 L CB -0.339 41.445 42.059 -0.458 0.000 0.952 215 L HN 0.596 nan 8.230 nan 0.000 0.455 216 D N -1.852 118.355 120.400 -0.323 0.000 2.744 216 D HA 0.280 4.918 4.640 -0.002 0.000 0.304 216 D C -0.933 175.230 176.300 -0.229 0.000 1.179 216 D CA -0.555 53.297 54.000 -0.247 0.000 1.024 216 D CB 1.675 42.221 40.800 -0.424 0.000 1.453 216 D HN -0.292 nan 8.370 nan 0.000 0.529 217 S N -0.706 114.885 115.700 -0.183 0.000 2.605 217 S HA 0.573 5.042 4.470 -0.002 0.000 0.308 217 S C -0.550 173.921 174.600 -0.215 0.000 1.113 217 S CA -0.835 57.253 58.200 -0.187 0.000 1.049 217 S CB 1.151 64.273 63.200 -0.131 0.000 1.001 217 S HN 0.343 nan 8.310 nan 0.000 0.480 218 K N 0.883 121.116 120.400 -0.278 0.000 2.349 218 K HA 0.874 5.193 4.320 -0.002 0.000 0.243 218 K C -0.255 176.120 176.600 -0.376 0.000 1.058 218 K CA -1.168 54.928 56.287 -0.318 0.000 0.871 218 K CB 1.740 34.019 32.500 -0.369 0.000 1.337 218 K HN 0.616 nan 8.250 nan 0.000 0.469 219 G N 0.283 108.831 108.800 -0.420 0.000 2.719 219 G HA2 0.468 4.426 3.960 -0.002 0.000 0.298 219 G HA3 0.468 4.426 3.960 -0.002 0.000 0.298 219 G C -1.834 172.762 174.900 -0.507 0.000 1.411 219 G CA -0.462 44.353 45.100 -0.475 0.000 0.991 219 G HN 0.242 nan 8.290 nan 0.000 0.509 220 Y N 0.417 120.402 120.300 -0.524 0.000 2.316 220 Y HA 0.609 5.157 4.550 -0.002 0.000 0.331 220 Y C 1.012 176.509 175.900 -0.670 0.000 1.083 220 Y CA -0.497 57.223 58.100 -0.633 0.000 1.206 220 Y CB 1.866 39.801 38.460 -0.875 0.000 1.195 220 Y HN 0.671 nan 8.280 nan 0.000 0.497 221 G N 2.568 111.351 108.800 -0.028 0.000 2.574 221 G HA2 0.649 4.608 3.960 -0.002 0.000 0.299 221 G HA3 0.649 4.608 3.960 -0.002 0.000 0.299 221 G C -1.321 173.944 174.900 0.608 0.000 1.298 221 G CA -0.975 44.300 45.100 0.293 0.000 0.952 221 G HN 0.556 nan 8.290 nan 0.000 0.477 222 I N 1.271 122.160 120.570 0.533 0.000 2.395 222 I HA 0.451 4.620 4.170 -0.002 0.000 0.289 222 I C 0.733 176.952 176.117 0.170 0.000 1.023 222 I CA -0.282 61.204 61.300 0.310 0.000 1.350 222 I CB 1.605 39.705 38.000 0.167 0.000 1.409 222 I HN 0.502 nan 8.210 nan 0.000 0.507 223 A N 4.964 127.790 122.820 0.010 0.000 2.317 223 A HA 0.832 5.151 4.320 -0.002 0.000 0.327 223 A C -0.131 177.323 177.584 -0.216 0.000 1.178 223 A CA -0.393 51.484 52.037 -0.266 0.000 0.817 223 A CB 0.946 19.673 19.000 -0.456 0.000 1.189 223 A HN 0.722 nan 8.150 nan 0.000 0.489 224 T N 0.145 114.550 114.554 -0.249 0.000 2.906 224 T HA 0.756 5.105 4.350 -0.002 0.000 0.295 224 T C -3.175 171.389 174.700 -0.226 0.000 1.075 224 T CA -2.057 59.924 62.100 -0.199 0.000 1.005 224 T CB 1.531 70.314 68.868 -0.141 0.000 1.136 224 T HN 0.314 nan 8.240 nan 0.000 0.498 225 P HA 0.323 nan 4.420 nan 0.000 0.270 225 P C -0.562 176.647 177.300 -0.150 0.000 1.223 225 P CA -0.598 62.391 63.100 -0.186 0.000 0.785 225 P CB 0.320 31.930 31.700 -0.151 0.000 0.923 226 K N 1.568 121.883 120.400 -0.142 0.000 2.453 226 K HA 0.301 4.620 4.320 -0.002 0.000 0.280 226 K C 1.318 177.872 176.600 -0.077 0.000 1.045 226 K CA 1.586 57.812 56.287 -0.102 0.000 1.059 226 K CB -1.217 31.229 32.500 -0.089 0.000 0.901 226 K HN 0.742 nan 8.250 nan 0.000 0.475 227 G N 2.028 110.790 108.800 -0.063 0.000 2.143 227 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.249 227 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.249 227 G C 0.213 175.081 174.900 -0.053 0.000 0.981 227 G CA 0.357 45.428 45.100 -0.049 0.000 0.665 227 G HN 0.695 nan 8.290 nan 0.000 0.528 228 S N 0.072 115.731 115.700 -0.069 0.000 2.572 228 S HA 0.477 4.946 4.470 -0.002 0.000 0.279 228 S C 1.886 176.449 174.600 -0.062 0.000 1.341 228 S CA 0.875 59.030 58.200 -0.075 0.000 1.043 228 S CB 0.828 63.968 63.200 -0.099 0.000 0.887 228 S HN 1.471 nan 8.310 nan 0.000 0.516 229 S N 3.934 119.596 115.700 -0.063 0.000 2.561 229 S HA 0.048 4.516 4.470 -0.002 0.000 0.225 229 S C 1.202 175.770 174.600 -0.052 0.000 0.977 229 S CA 0.183 58.353 58.200 -0.049 0.000 0.926 229 S CB -0.242 62.931 63.200 -0.045 0.000 0.769 229 S HN 0.607 nan 8.310 nan 0.000 0.533 230 L N 1.446 122.621 121.223 -0.080 0.000 2.463 230 L HA 0.409 4.748 4.340 -0.002 0.000 0.219 230 L C 2.554 179.403 176.870 -0.035 0.000 1.088 230 L CA 0.900 55.691 54.840 -0.082 0.000 0.849 230 L CB -1.032 40.919 42.059 -0.181 0.000 1.012 230 L HN 0.410 nan 8.230 nan 0.000 0.468 231 G N 0.045 108.820 108.800 -0.041 0.000 2.476 231 G HA2 -0.411 3.547 3.960 -0.002 0.000 0.218 231 G HA3 -0.411 3.547 3.960 -0.002 0.000 0.218 231 G C 1.511 176.417 174.900 0.010 0.000 1.164 231 G CA 1.314 46.400 45.100 -0.023 0.000 0.768 231 G HN 0.433 nan 8.290 nan 0.000 0.560 232 N N 0.837 119.545 118.700 0.014 0.000 2.084 232 N HA 0.025 4.763 4.740 -0.002 0.000 0.190 232 N C 2.404 177.949 175.510 0.059 0.000 1.030 232 N CA 1.799 54.867 53.050 0.031 0.000 0.849 232 N CB -0.391 38.111 38.487 0.024 0.000 1.012 232 N HN 0.255 nan 8.380 nan 0.000 0.423 233 A N -0.208 122.655 122.820 0.072 0.000 1.930 233 A HA -0.024 4.294 4.320 -0.002 0.000 0.217 233 A C 2.357 180.038 177.584 0.162 0.000 1.175 233 A CA 1.297 53.410 52.037 0.127 0.000 0.627 233 A CB -0.745 18.327 19.000 0.121 0.000 0.815 233 A HN 0.193 nan 8.150 nan 0.000 0.443 234 V N 0.799 120.784 119.914 0.119 0.000 2.358 234 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 234 V C 2.422 178.561 176.094 0.075 0.000 1.047 234 V CA 2.272 64.636 62.300 0.106 0.000 1.035 234 V CB -1.066 30.802 31.823 0.074 0.000 0.658 234 V HN 0.755 nan 8.190 nan 0.000 0.452 235 N N 0.330 119.070 118.700 0.068 0.000 2.120 235 N HA -0.146 4.592 4.740 -0.002 0.000 0.188 235 N C 1.661 177.196 175.510 0.042 0.000 1.024 235 N CA 1.637 54.724 53.050 0.061 0.000 0.852 235 N CB -0.267 38.253 38.487 0.055 0.000 1.003 235 N HN 0.445 nan 8.380 nan 0.000 0.424 236 L N -0.374 120.878 121.223 0.047 0.000 2.093 236 L HA -0.016 4.322 4.340 -0.002 0.000 0.208 236 L C 2.461 179.271 176.870 -0.100 0.000 1.085 236 L CA 1.025 55.880 54.840 0.025 0.000 0.755 236 L CB -0.634 41.486 42.059 0.100 0.000 0.904 236 L HN 0.222 nan 8.230 nan 0.000 0.435 237 A N -0.042 122.686 122.820 -0.154 0.000 1.908 237 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 237 A C 2.345 179.796 177.584 -0.220 0.000 1.181 237 A CA 1.883 53.661 52.037 -0.432 0.000 0.627 237 A CB -0.844 18.058 19.000 -0.163 0.000 0.818 237 A HN 0.194 nan 8.150 nan 0.000 0.445 238 V N 0.046 119.919 119.914 -0.069 0.000 2.343 238 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 238 V C 2.543 178.638 176.094 0.002 0.000 1.051 238 V CA 1.946 64.250 62.300 0.006 0.000 1.036 238 V CB -0.759 31.122 31.823 0.097 0.000 0.654 238 V HN 0.562 nan 8.190 nan 0.000 0.451 239 L N -0.226 120.987 121.223 -0.016 0.000 2.056 239 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 239 L C 2.567 179.414 176.870 -0.037 0.000 1.078 239 L CA 1.725 56.559 54.840 -0.011 0.000 0.749 239 L CB -0.626 41.431 42.059 -0.004 0.000 0.901 239 L HN 0.286 nan 8.230 nan 0.000 0.433 240 K N 1.069 121.413 120.400 -0.094 0.000 2.020 240 K HA -0.196 4.122 4.320 -0.002 0.000 0.212 240 K C 1.971 178.526 176.600 -0.076 0.000 1.050 240 K CA 1.742 57.964 56.287 -0.108 0.000 0.929 240 K CB -0.408 31.942 32.500 -0.249 0.000 0.714 240 K HN 0.158 nan 8.250 nan 0.000 0.443 241 L N 0.614 121.783 121.223 -0.090 0.000 2.201 241 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 241 L C 2.244 179.113 176.870 -0.002 0.000 1.105 241 L CA 1.161 55.973 54.840 -0.047 0.000 0.775 241 L CB -0.538 41.487 42.059 -0.056 0.000 0.913 241 L HN 0.362 nan 8.230 nan 0.000 0.440 242 N N 0.404 119.110 118.700 0.011 0.000 2.171 242 N HA -0.178 4.560 4.740 -0.002 0.000 0.184 242 N C 1.720 177.241 175.510 0.018 0.000 1.021 242 N CA 1.314 54.383 53.050 0.032 0.000 0.854 242 N CB 0.124 38.635 38.487 0.039 0.000 0.994 242 N HN 0.292 nan 8.380 nan 0.000 0.426 243 E N -0.377 119.827 120.200 0.006 0.000 2.208 243 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 243 E C 1.641 178.244 176.600 0.006 0.000 0.988 243 E CA 0.501 56.904 56.400 0.005 0.000 0.828 243 E CB 0.002 29.703 29.700 0.001 0.000 0.763 243 E HN 0.523 nan 8.360 nan 0.000 0.478 244 Q N -0.611 119.191 119.800 0.003 0.000 2.435 244 Q HA -0.010 4.328 4.340 -0.002 0.000 0.207 244 Q C 1.110 177.117 176.000 0.012 0.000 0.956 244 Q CA 0.625 56.432 55.803 0.006 0.000 0.917 244 Q CB 0.468 29.206 28.738 0.001 0.000 0.997 244 Q HN 0.419 nan 8.270 nan 0.000 0.497 245 G N 0.372 109.183 108.800 0.018 0.000 2.157 245 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 245 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 245 G C 0.608 175.530 174.900 0.038 0.000 0.979 245 G CA 0.270 45.386 45.100 0.028 0.000 0.650 245 G HN 0.345 nan 8.290 nan 0.000 0.529 246 L N -0.145 121.097 121.223 0.031 0.000 2.217 246 L HA 0.171 4.510 4.340 -0.002 0.000 0.211 246 L C 2.924 179.826 176.870 0.054 0.000 1.107 246 L CA 1.158 56.017 54.840 0.030 0.000 0.783 246 L CB -0.224 41.837 42.059 0.003 0.000 0.919 246 L HN 0.397 nan 8.230 nan 0.000 0.442 247 L N -0.906 120.365 121.223 0.079 0.000 2.056 247 L HA -0.198 4.141 4.340 -0.002 0.000 0.207 247 L C 2.093 179.088 176.870 0.209 0.000 1.078 247 L CA 1.002 55.939 54.840 0.160 0.000 0.749 247 L CB -0.613 41.564 42.059 0.197 0.000 0.901 247 L HN 0.271 nan 8.230 nan 0.000 0.433 248 D N 0.133 120.615 120.400 0.136 0.000 2.144 248 D HA -0.179 4.459 4.640 -0.002 0.000 0.200 248 D C 2.102 178.486 176.300 0.141 0.000 0.978 248 D CA 1.038 55.109 54.000 0.120 0.000 0.833 248 D CB -0.009 40.833 40.800 0.069 0.000 0.961 248 D HN 0.213 nan 8.370 nan 0.000 0.470 249 K N 0.261 120.731 120.400 0.117 0.000 2.097 249 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 249 K C 2.009 178.703 176.600 0.157 0.000 1.049 249 K CA 0.472 56.825 56.287 0.109 0.000 0.933 249 K CB -0.013 32.527 32.500 0.067 0.000 0.717 249 K HN -0.022 nan 8.250 nan 0.000 0.442 250 L N 1.728 123.068 121.223 0.195 0.000 2.109 250 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 250 L C 2.287 179.512 176.870 0.592 0.000 1.086 250 L CA 1.649 56.661 54.840 0.288 0.000 0.760 250 L CB -0.436 41.658 42.059 0.059 0.000 0.910 250 L HN 0.086 nan 8.230 nan 0.000 0.437 251 K N -0.667 120.063 120.400 0.551 0.000 2.057 251 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 251 K C 1.975 178.845 176.600 0.450 0.000 1.050 251 K CA 1.518 58.058 56.287 0.423 0.000 0.935 251 K CB -0.064 32.440 32.500 0.006 0.000 0.715 251 K HN 0.281 nan 8.250 nan 0.000 0.439 252 N N 1.237 120.152 118.700 0.359 0.000 2.149 252 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 252 N C 1.722 177.429 175.510 0.329 0.000 1.019 252 N CA 1.502 54.792 53.050 0.400 0.000 0.857 252 N CB 0.033 38.666 38.487 0.244 0.000 0.997 252 N HN 0.139 nan 8.380 nan 0.000 0.426 253 K N -0.825 119.702 120.400 0.211 0.000 2.002 253 K HA -0.149 4.169 4.320 -0.002 0.000 0.209 253 K C 1.368 177.932 176.600 -0.061 0.000 1.048 253 K CA 1.576 57.850 56.287 -0.023 0.000 0.930 253 K CB -0.264 32.106 32.500 -0.216 0.000 0.714 253 K HN 0.325 nan 8.250 nan 0.000 0.438 254 W N -0.988 120.496 121.300 0.307 0.000 2.863 254 W HA 0.053 4.711 4.660 -0.003 0.000 0.258 254 W C 1.861 178.452 176.519 0.120 0.000 1.298 254 W CA -0.537 56.925 57.345 0.196 0.000 1.451 254 W CB 0.113 29.672 29.460 0.164 0.000 1.107 254 W HN 0.213 nan 8.180 nan 0.000 0.641 255 W N -2.285 119.091 121.300 0.126 0.000 2.630 255 W HA -0.001 4.658 4.660 -0.003 0.000 0.275 255 W C 1.239 177.523 176.519 -0.393 0.000 1.192 255 W CA 0.804 58.041 57.345 -0.181 0.000 1.410 255 W CB -0.454 28.667 29.460 -0.564 0.000 1.075 255 W HN -0.079 nan 8.180 nan 0.000 0.581 256 Y N -0.342 120.153 120.300 0.325 0.000 2.607 256 Y HA 0.044 4.593 4.550 -0.002 0.000 0.276 256 Y C 2.017 177.972 175.900 0.092 0.000 1.117 256 Y CA 0.179 58.384 58.100 0.175 0.000 1.273 256 Y CB -0.855 37.697 38.460 0.153 0.000 1.282 256 Y HN -0.281 nan 8.280 nan 0.000 0.514 257 D N 0.949 121.471 120.400 0.204 0.000 2.097 257 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 257 D C 1.145 177.464 176.300 0.031 0.000 0.989 257 D CA 1.430 55.480 54.000 0.082 0.000 0.827 257 D CB -0.171 40.639 40.800 0.016 0.000 0.966 257 D HN 0.271 nan 8.370 nan 0.000 0.456 258 K N 0.664 121.069 120.400 0.009 0.000 2.522 258 K HA 0.192 4.511 4.320 -0.002 0.000 0.194 258 K C 0.948 177.551 176.600 0.006 0.000 1.026 258 K CA -0.265 56.018 56.287 -0.006 0.000 1.119 258 K CB 0.500 32.991 32.500 -0.015 0.000 0.856 258 K HN -0.010 nan 8.250 nan 0.000 0.513 259 G N 0.997 109.813 108.800 0.026 0.000 2.544 259 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.242 259 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.242 259 G C 0.003 174.902 174.900 -0.001 0.000 1.247 259 G CA -0.316 44.786 45.100 0.003 0.000 0.840 259 G HN 0.267 nan 8.290 nan 0.000 0.578 260 E N -0.403 119.781 120.200 -0.027 0.000 2.511 260 E HA 0.125 4.474 4.350 -0.002 0.000 0.209 260 E C 0.348 176.947 176.600 -0.002 0.000 0.986 260 E CA -0.298 56.092 56.400 -0.018 0.000 0.974 260 E CB 0.618 30.296 29.700 -0.038 0.000 1.030 260 E HN 0.395 nan 8.360 nan 0.000 0.490 261 c N 0.000 118.606 118.600 0.010 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.527 42.510 0.028 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568