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 2z3n_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDRXEGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS P 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 3 L N -0.024 121.176 121.223 -0.038 0.000 2.721 3 L HA 0.655 4.992 4.340 -0.006 0.000 0.154 3 L C 0.214 177.061 176.870 -0.038 0.000 1.831 3 L CA -0.891 53.921 54.840 -0.047 0.000 2.816 3 L CB 0.594 42.619 42.059 -0.057 0.000 3.008 3 L HN -0.092 nan 8.230 nan 0.000 0.696 4 V N -0.473 119.418 119.914 -0.038 0.000 2.811 4 V HA 0.094 4.210 4.120 -0.006 0.000 0.253 4 V C -1.797 174.272 176.094 -0.041 0.000 1.801 4 V CA -0.797 61.478 62.300 -0.041 0.000 0.886 4 V CB 1.897 33.691 31.823 -0.048 0.000 1.362 4 V HN 0.586 nan 8.190 nan 0.000 0.455 5 Q N 4.630 124.402 119.800 -0.047 0.000 2.331 5 Q HA 0.522 4.859 4.340 -0.006 0.000 0.257 5 Q C -0.522 175.427 176.000 -0.084 0.000 0.957 5 Q CA -0.346 55.430 55.803 -0.045 0.000 0.923 5 Q CB 1.450 30.168 28.738 -0.035 0.000 1.212 5 Q HN 0.790 nan 8.270 nan 0.000 0.443 6 L N 1.676 122.831 121.223 -0.114 0.000 2.485 6 L HA 0.058 4.395 4.340 -0.006 0.000 0.275 6 L C 0.903 177.674 176.870 -0.165 0.000 1.207 6 L CA 0.118 54.825 54.840 -0.222 0.000 0.855 6 L CB 0.528 42.386 42.059 -0.335 0.000 1.114 6 L HN 0.502 nan 8.230 nan 0.000 0.485 7 S N 3.044 118.619 115.700 -0.208 0.000 2.505 7 S HA 0.058 4.525 4.470 -0.006 0.000 0.276 7 S C 1.208 175.727 174.600 -0.135 0.000 1.274 7 S CA -0.531 57.583 58.200 -0.144 0.000 1.053 7 S CB 0.640 63.706 63.200 -0.224 0.000 0.919 7 S HN 0.668 nan 8.310 nan 0.000 0.490 8 R N 3.167 123.655 120.500 -0.020 0.000 2.189 8 R HA -0.101 4.235 4.340 -0.006 0.000 0.223 8 R C 1.550 177.865 176.300 0.025 0.000 1.092 8 R CA 1.745 57.845 56.100 0.001 0.000 0.989 8 R CB -0.369 29.950 30.300 0.031 0.000 0.876 8 R HN 0.962 nan 8.270 nan 0.000 0.457 9 H N -2.658 116.375 119.070 -0.062 0.000 2.604 9 H HA 0.155 4.707 4.556 -0.006 0.000 0.273 9 H C -0.002 175.285 175.328 -0.069 0.000 0.971 9 H CA -0.078 55.938 56.048 -0.053 0.000 1.249 9 H CB 0.029 29.765 29.762 -0.043 0.000 1.449 9 H HN -0.062 nan 8.280 nan 0.000 0.512 10 S N 0.176 115.422 115.700 -0.758 0.000 2.565 10 S HA 0.403 4.870 4.470 -0.006 0.000 0.290 10 S C 0.533 174.902 174.600 -0.385 0.000 1.150 10 S CA -0.698 57.148 58.200 -0.591 0.000 1.058 10 S CB 0.932 63.722 63.200 -0.682 0.000 1.032 10 S HN 0.200 nan 8.310 nan 0.000 0.510 11 I N 3.486 123.878 120.570 -0.297 0.000 3.875 11 I HA 0.333 4.500 4.170 -0.006 0.000 0.329 11 I C 1.019 176.913 176.117 -0.372 0.000 1.295 11 I CA 0.169 61.289 61.300 -0.299 0.000 1.129 11 I CB -0.497 37.414 38.000 -0.149 0.000 1.008 11 I HN 0.681 nan 8.210 nan 0.000 0.413 12 A N 0.130 122.738 122.820 -0.355 0.000 2.425 12 A HA 0.500 4.817 4.320 -0.006 0.000 0.249 12 A C -0.598 176.718 177.584 -0.447 0.000 1.084 12 A CA 0.167 52.037 52.037 -0.279 0.000 0.781 12 A CB -0.034 18.853 19.000 -0.188 0.000 1.019 12 A HN 0.170 nan 8.150 nan 0.000 0.490 13 F N 1.780 121.614 119.950 -0.194 0.000 2.538 13 F HA 0.558 5.082 4.527 -0.005 0.000 0.325 13 F C -1.486 174.227 175.800 -0.145 0.000 1.066 13 F CA -1.537 56.333 58.000 -0.216 0.000 0.946 13 F CB 1.901 40.759 39.000 -0.238 0.000 1.199 13 F HN 0.479 nan 8.300 nan 0.000 0.473 14 P HA 0.150 nan 4.420 nan 0.000 0.278 14 P C -0.759 176.561 177.300 0.033 0.000 1.258 14 P CA -0.443 62.672 63.100 0.026 0.000 0.811 14 P CB 1.461 33.162 31.700 0.001 0.000 1.063 15 S N 1.037 116.744 115.700 0.012 0.000 2.549 15 S HA 0.112 4.578 4.470 -0.006 0.000 0.286 15 S C -1.397 173.204 174.600 0.001 0.000 1.314 15 S CA -0.926 57.278 58.200 0.006 0.000 1.062 15 S CB -0.182 63.020 63.200 0.004 0.000 0.865 15 S HN 0.225 nan 8.310 nan 0.000 0.498 16 P HA -0.052 nan 4.420 nan 0.000 0.218 16 P C 0.999 178.308 177.300 0.014 0.000 1.148 16 P CA 0.829 63.929 63.100 0.001 0.000 0.822 16 P CB 0.130 31.837 31.700 0.012 0.000 0.784 17 E N -0.810 119.400 120.200 0.016 0.000 2.401 17 E HA -0.042 4.305 4.350 -0.006 0.000 0.199 17 E C 1.866 178.474 176.600 0.012 0.000 1.023 17 E CA 0.964 57.376 56.400 0.019 0.000 0.859 17 E CB -1.164 28.546 29.700 0.017 0.000 0.780 17 E HN 0.176 nan 8.360 nan 0.000 0.523 18 G N -0.667 108.136 108.800 0.004 0.000 3.141 18 G HA2 0.288 4.244 3.960 -0.006 0.000 0.218 18 G HA3 0.288 4.244 3.960 -0.006 0.000 0.218 18 G C 0.447 175.342 174.900 -0.009 0.000 1.170 18 G CA 0.277 45.376 45.100 -0.002 0.000 0.769 18 G HN 0.324 nan 8.290 nan 0.000 0.546 19 A N -0.014 122.802 122.820 -0.006 0.000 2.346 19 A HA 0.627 4.944 4.320 -0.006 0.000 0.252 19 A C 0.410 177.988 177.584 -0.011 0.000 1.089 19 A CA -0.390 51.635 52.037 -0.020 0.000 0.797 19 A CB 0.410 19.404 19.000 -0.010 0.000 1.047 19 A HN 0.259 nan 8.150 nan 0.000 0.494 20 L N 0.944 122.150 121.223 -0.029 0.000 2.452 20 L HA 0.200 4.537 4.340 -0.006 0.000 0.267 20 L C 1.452 178.341 176.870 0.032 0.000 1.188 20 L CA -0.773 54.061 54.840 -0.009 0.000 0.821 20 L CB 0.307 42.346 42.059 -0.033 0.000 1.102 20 L HN 0.768 nan 8.230 nan 0.000 0.470 21 R N 0.834 121.358 120.500 0.039 0.000 2.127 21 R HA 0.075 4.411 4.340 -0.006 0.000 0.217 21 R C -0.044 176.305 176.300 0.082 0.000 1.074 21 R CA 0.612 56.747 56.100 0.059 0.000 0.991 21 R CB -0.255 30.072 30.300 0.045 0.000 0.895 21 R HN 0.520 nan 8.270 nan 0.000 0.450 22 E N 0.818 121.061 120.200 0.072 0.000 2.334 22 E HA 0.240 4.586 4.350 -0.006 0.000 0.280 22 E C -2.588 174.060 176.600 0.081 0.000 0.899 22 E CA -1.675 54.780 56.400 0.092 0.000 0.813 22 E CB 1.435 31.178 29.700 0.072 0.000 1.318 22 E HN -0.085 nan 8.360 nan 0.000 0.399 23 P HA 0.039 nan 4.420 nan 0.000 0.264 23 P C -0.350 177.127 177.300 0.296 0.000 1.193 23 P CA -0.259 62.991 63.100 0.251 0.000 0.763 23 P CB 0.556 32.475 31.700 0.364 0.000 0.810 24 N N 2.001 120.903 118.700 0.337 0.000 2.417 24 N HA 0.032 4.769 4.740 -0.006 0.000 0.272 24 N C 1.496 177.272 175.510 0.444 0.000 1.304 24 N CA 1.720 54.955 53.050 0.308 0.000 0.906 24 N CB -0.338 38.298 38.487 0.248 0.000 1.135 24 N HN 0.782 nan 8.380 nan 0.000 0.483 25 G N 3.020 111.975 108.800 0.259 0.000 2.176 25 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.253 25 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.253 25 G C 0.371 175.278 174.900 0.011 0.000 0.979 25 G CA -0.173 45.060 45.100 0.222 0.000 0.641 25 G HN 0.578 nan 8.290 nan 0.000 0.530 26 L N 0.711 121.774 121.223 -0.267 0.000 2.615 26 L HA 0.215 4.552 4.340 -0.006 0.000 0.271 26 L C 1.646 178.302 176.870 -0.357 0.000 1.183 26 L CA 0.292 54.676 54.840 -0.759 0.000 0.933 26 L CB 0.764 42.418 42.059 -0.674 0.000 1.199 26 L HN 0.318 nan 8.230 nan 0.000 0.487 27 L N 5.126 126.160 121.223 -0.315 0.000 2.547 27 L HA 0.511 4.847 4.340 -0.006 0.000 0.218 27 L C 0.408 177.246 176.870 -0.054 0.000 1.048 27 L CA 1.107 55.874 54.840 -0.121 0.000 0.859 27 L CB 0.410 42.435 42.059 -0.056 0.000 1.128 27 L HN 0.666 nan 8.230 nan 0.000 0.483 28 A N -0.916 121.903 122.820 -0.003 0.000 2.467 28 A HA 0.681 4.997 4.320 -0.006 0.000 0.301 28 A C -1.920 175.789 177.584 0.209 0.000 1.126 28 A CA -0.075 52.009 52.037 0.078 0.000 0.632 28 A CB 0.681 19.727 19.000 0.076 0.000 1.331 28 A HN 0.286 nan 8.150 nan 0.000 0.482 29 L N -3.116 118.231 121.223 0.207 0.000 2.568 29 L HA 0.906 5.242 4.340 -0.006 0.000 0.257 29 L C 0.280 177.267 176.870 0.194 0.000 1.024 29 L CA -0.221 54.750 54.840 0.218 0.000 0.854 29 L CB 1.450 43.529 42.059 0.033 0.000 1.460 29 L HN 2.674 nan 8.230 nan 0.000 0.409 30 G N -0.055 108.845 108.800 0.166 0.000 2.527 30 G HA2 0.360 4.316 3.960 -0.006 0.000 0.227 30 G HA3 0.360 4.316 3.960 -0.006 0.000 0.227 30 G C 0.437 175.477 174.900 0.234 0.000 1.291 30 G CA 0.192 45.360 45.100 0.113 0.000 0.904 30 G HN 2.796 nan 8.290 nan 0.000 0.577 31 G N -0.446 108.412 108.800 0.097 0.000 2.509 31 G HA2 0.407 4.364 3.960 -0.006 0.000 0.259 31 G HA3 0.407 4.364 3.960 -0.006 0.000 0.259 31 G C -0.092 174.891 174.900 0.138 0.000 1.169 31 G CA 1.389 46.532 45.100 0.072 0.000 0.953 31 G HN 2.955 nan 8.290 nan 0.000 0.563 32 D N -1.765 118.768 120.400 0.222 0.000 2.759 32 D HA 0.547 5.184 4.640 -0.006 0.000 0.321 32 D C 0.037 176.546 176.300 0.348 0.000 1.267 32 D CA -0.694 53.433 54.000 0.212 0.000 0.933 32 D CB 0.298 41.172 40.800 0.122 0.000 1.431 32 D HN 0.790 nan 8.370 nan 0.000 0.504 33 L N 0.822 122.206 121.223 0.267 0.000 3.108 33 L HA 0.309 4.646 4.340 -0.006 0.000 0.251 33 L C 0.333 177.326 176.870 0.206 0.000 1.315 33 L CA -0.521 54.499 54.840 0.301 0.000 1.048 33 L CB 0.082 42.302 42.059 0.269 0.000 1.432 33 L HN 0.456 nan 8.230 nan 0.000 0.543 34 S N -1.811 113.994 115.700 0.175 0.000 2.585 34 S HA 0.296 4.762 4.470 -0.006 0.000 0.273 34 S C -1.676 172.980 174.600 0.093 0.000 1.339 34 S CA -1.034 57.231 58.200 0.109 0.000 1.028 34 S CB 1.138 64.385 63.200 0.078 0.000 0.906 34 S HN -0.015 nan 8.310 nan 0.000 0.528 35 P HA -0.211 nan 4.420 nan 0.000 0.217 35 P C 1.623 178.934 177.300 0.018 0.000 1.162 35 P CA 2.380 65.493 63.100 0.023 0.000 0.901 35 P CB -0.235 31.480 31.700 0.024 0.000 0.793 36 A N -0.842 121.995 122.820 0.028 0.000 1.873 36 A HA -0.212 4.105 4.320 -0.006 0.000 0.215 36 A C 2.407 180.025 177.584 0.057 0.000 1.186 36 A CA 1.597 53.647 52.037 0.022 0.000 0.616 36 A CB -1.137 17.871 19.000 0.013 0.000 0.823 36 A HN -0.003 nan 8.150 nan 0.000 0.442 37 R N -0.506 120.042 120.500 0.079 0.000 2.080 37 R HA -0.091 4.245 4.340 -0.006 0.000 0.236 37 R C 2.147 178.607 176.300 0.267 0.000 1.137 37 R CA 1.644 57.815 56.100 0.118 0.000 0.943 37 R CB -0.478 29.876 30.300 0.091 0.000 0.846 37 R HN 0.543 nan 8.270 nan 0.000 0.431 38 L N 0.528 121.931 121.223 0.301 0.000 2.013 38 L HA -0.263 4.074 4.340 -0.006 0.000 0.212 38 L C 2.499 179.574 176.870 0.341 0.000 1.073 38 L CA 1.013 56.086 54.840 0.388 0.000 0.753 38 L CB -0.467 41.727 42.059 0.225 0.000 0.890 38 L HN 0.263 nan 8.230 nan 0.000 0.432 39 L N -0.910 120.407 121.223 0.157 0.000 2.042 39 L HA -0.267 4.069 4.340 -0.006 0.000 0.210 39 L C 2.484 179.426 176.870 0.119 0.000 1.076 39 L CA 1.849 56.728 54.840 0.064 0.000 0.749 39 L CB -0.565 41.429 42.059 -0.109 0.000 0.893 39 L HN 0.272 nan 8.230 nan 0.000 0.432 40 M N -0.813 118.862 119.600 0.125 0.000 2.117 40 M HA -0.113 4.364 4.480 -0.006 0.000 0.262 40 M C 2.214 178.542 176.300 0.047 0.000 1.065 40 M CA 2.022 57.395 55.300 0.121 0.000 1.114 40 M CB -0.782 31.927 32.600 0.181 0.000 1.361 40 M HN 0.212 nan 8.290 nan 0.000 0.408 41 A N -1.112 121.695 122.820 -0.021 0.000 1.940 41 A HA -0.203 4.114 4.320 -0.006 0.000 0.219 41 A C 2.027 179.459 177.584 -0.254 0.000 1.176 41 A CA 1.817 53.564 52.037 -0.483 0.000 0.631 41 A CB -1.336 17.410 19.000 -0.423 0.000 0.814 41 A HN 0.641 nan 8.150 nan 0.000 0.446 42 Y N -0.057 120.247 120.300 0.006 0.000 2.314 42 Y HA -0.154 4.392 4.550 -0.006 0.000 0.293 42 Y C 2.685 178.605 175.900 0.034 0.000 1.129 42 Y CA 1.637 59.773 58.100 0.060 0.000 1.201 42 Y CB -0.243 38.257 38.460 0.066 0.000 0.999 42 Y HN 0.417 nan 8.280 nan 0.000 0.541 43 Q N -0.416 119.464 119.800 0.133 0.000 2.224 43 Q HA -0.164 4.173 4.340 -0.006 0.000 0.203 43 Q C 1.606 177.621 176.000 0.026 0.000 0.970 43 Q CA 1.140 56.988 55.803 0.075 0.000 0.865 43 Q CB -0.042 28.729 28.738 0.055 0.000 0.922 43 Q HN 0.257 nan 8.270 nan 0.000 0.445 44 R N -0.909 119.577 120.500 -0.024 0.000 2.359 44 R HA 0.137 4.474 4.340 -0.006 0.000 0.231 44 R C 0.585 176.866 176.300 -0.032 0.000 0.913 44 R CA 0.590 56.657 56.100 -0.055 0.000 1.075 44 R CB 0.657 30.883 30.300 -0.124 0.000 1.087 44 R HN 0.309 nan 8.270 nan 0.000 0.515 45 G N 0.742 109.564 108.800 0.036 0.000 2.160 45 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.244 45 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.244 45 G C -0.020 174.927 174.900 0.077 0.000 1.022 45 G CA 0.076 45.294 45.100 0.197 0.000 0.741 45 G HN 0.258 nan 8.290 nan 0.000 0.508 46 I N -0.306 120.184 120.570 -0.133 0.000 2.603 46 I HA 0.847 5.014 4.170 -0.006 0.000 0.300 46 I C 0.107 176.064 176.117 -0.267 0.000 1.017 46 I CA -1.464 59.674 61.300 -0.269 0.000 1.098 46 I CB 1.755 39.448 38.000 -0.512 0.000 1.279 46 I HN 0.189 nan 8.210 nan 0.000 0.437 47 F N 3.818 123.736 119.950 -0.053 0.000 2.631 47 F HA 0.726 5.249 4.527 -0.006 0.000 0.308 47 F C -3.148 172.798 175.800 0.242 0.000 1.097 47 F CA -2.751 55.196 58.000 -0.088 0.000 0.952 47 F CB 1.128 39.971 39.000 -0.262 0.000 1.307 47 F HN 0.079 nan 8.300 nan 0.000 0.450 48 P HA 0.206 nan 4.420 nan 0.000 0.285 48 P C -1.672 175.963 177.300 0.558 0.000 1.259 48 P CA 0.213 63.386 63.100 0.123 0.000 0.794 48 P CB 1.410 32.996 31.700 -0.190 0.000 0.940 49 W N 6.848 128.416 121.300 0.447 0.000 3.268 49 W HA 0.488 5.143 4.660 -0.008 0.000 0.330 49 W C -2.237 174.643 176.519 0.601 0.000 1.074 49 W CA -0.856 56.702 57.345 0.354 0.000 1.263 49 W CB 0.535 30.032 29.460 0.062 0.000 1.250 49 W HN 0.389 nan 8.180 nan 0.000 0.425 50 F N 2.693 122.887 119.950 0.406 0.000 2.725 50 F HA 0.671 5.195 4.527 -0.006 0.000 0.309 50 F C -0.528 174.992 175.800 -0.466 0.000 1.132 50 F CA -1.134 56.817 58.000 -0.082 0.000 0.957 50 F CB 0.381 39.367 39.000 -0.022 0.000 1.286 50 F HN 0.179 nan 8.300 nan 0.000 0.440 51 S N 0.394 115.578 115.700 -0.860 0.000 2.632 51 S HA 0.745 5.211 4.470 -0.006 0.000 0.271 51 S C -2.942 171.481 174.600 -0.295 0.000 1.260 51 S CA -1.425 56.190 58.200 -0.975 0.000 1.010 51 S CB 1.054 63.561 63.200 -1.154 0.000 0.965 51 S HN 0.546 nan 8.310 nan 0.000 0.534 52 P HA 0.285 nan 4.420 nan 0.000 0.265 52 P C 1.120 178.391 177.300 -0.049 0.000 1.193 52 P CA 1.278 64.341 63.100 -0.062 0.000 0.765 52 P CB 0.256 31.912 31.700 -0.075 0.000 0.823 53 G N 2.026 110.830 108.800 0.006 0.000 2.317 53 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.227 53 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.227 53 G C 0.102 174.987 174.900 -0.026 0.000 1.042 53 G CA -0.219 44.870 45.100 -0.019 0.000 0.623 53 G HN 0.512 nan 8.290 nan 0.000 0.509 54 D N 2.703 123.090 120.400 -0.021 0.000 2.354 54 D HA 0.528 5.165 4.640 -0.006 0.000 0.247 54 D C -1.514 174.711 176.300 -0.125 0.000 1.138 54 D CA -0.725 53.243 54.000 -0.053 0.000 0.958 54 D CB 1.077 41.849 40.800 -0.047 0.000 1.144 54 D HN 0.298 nan 8.370 nan 0.000 0.458 55 P HA 0.204 nan 4.420 nan 0.000 0.276 55 P C -0.037 176.931 177.300 -0.553 0.000 1.252 55 P CA -0.573 62.363 63.100 -0.274 0.000 0.802 55 P CB 0.893 32.503 31.700 -0.150 0.000 1.035 56 I N 1.213 121.362 120.570 -0.702 0.000 2.741 56 I HA -0.024 4.142 4.170 -0.006 0.000 0.288 56 I C 0.733 176.556 176.117 -0.490 0.000 1.192 56 I CA 0.652 61.353 61.300 -0.998 0.000 1.426 56 I CB -1.110 36.558 38.000 -0.554 0.000 1.367 56 I HN 0.207 nan 8.210 nan 0.000 0.563 57 L N 6.491 127.517 121.223 -0.327 0.000 2.322 57 L HA 0.432 4.769 4.340 -0.006 0.000 0.281 57 L C -0.983 175.874 176.870 -0.021 0.000 1.014 57 L CA -0.642 54.187 54.840 -0.019 0.000 0.815 57 L CB 1.559 43.795 42.059 0.294 0.000 1.247 57 L HN 0.505 nan 8.230 nan 0.000 0.421 58 W N 1.675 122.989 121.300 0.023 0.000 2.573 58 W HA 0.533 5.189 4.660 -0.006 0.000 0.326 58 W C -0.977 175.381 176.519 -0.269 0.000 1.049 58 W CA -0.228 57.149 57.345 0.053 0.000 1.220 58 W CB 1.376 30.898 29.460 0.103 0.000 1.373 58 W HN 0.297 nan 8.180 nan 0.000 0.507 59 W N 0.998 122.167 121.300 -0.218 0.000 2.882 59 W HA 0.629 5.286 4.660 -0.005 0.000 0.345 59 W C -0.208 175.935 176.519 -0.625 0.000 1.125 59 W CA -1.424 55.668 57.345 -0.422 0.000 1.167 59 W CB 1.896 31.088 29.460 -0.446 0.000 1.431 59 W HN 0.112 nan 8.180 nan 0.000 0.543 60 S N 2.893 118.568 115.700 -0.042 0.000 2.592 60 S HA 0.299 4.765 4.470 -0.006 0.000 0.151 60 S C -2.707 171.958 174.600 0.109 0.000 1.280 60 S CA -0.964 57.234 58.200 -0.002 0.000 1.187 60 S CB 0.104 63.297 63.200 -0.011 0.000 1.471 60 S HN 0.189 nan 8.310 nan 0.000 0.409 61 P HA 0.366 nan 4.420 nan 0.000 0.272 61 P C -1.051 176.319 177.300 0.117 0.000 1.230 61 P CA 0.002 63.214 63.100 0.187 0.000 0.788 61 P CB 0.680 32.513 31.700 0.221 0.000 0.949 62 D N 1.342 121.807 120.400 0.109 0.000 2.602 62 D HA 0.311 4.948 4.640 -0.006 0.000 0.245 62 D C -2.293 174.053 176.300 0.076 0.000 1.325 62 D CA -2.029 52.022 54.000 0.085 0.000 0.952 62 D CB 1.327 42.175 40.800 0.080 0.000 1.317 62 D HN 0.173 nan 8.370 nan 0.000 0.577 63 P HA 0.303 nan 4.420 nan 0.000 0.282 63 P C -0.498 176.820 177.300 0.030 0.000 1.286 63 P CA -0.527 62.607 63.100 0.056 0.000 0.777 63 P CB 1.042 32.773 31.700 0.051 0.000 1.184 64 R N -0.950 119.548 120.500 -0.002 0.000 2.670 64 R HA 0.650 4.987 4.340 -0.006 0.000 0.289 64 R C -0.942 175.282 176.300 -0.127 0.000 0.965 64 R CA -0.676 55.359 56.100 -0.108 0.000 0.899 64 R CB 1.266 31.424 30.300 -0.237 0.000 1.173 64 R HN 0.573 nan 8.270 nan 0.000 0.456 65 A N 2.870 125.576 122.820 -0.189 0.000 2.363 65 A HA 0.623 4.940 4.320 -0.006 0.000 0.270 65 A C -0.897 176.555 177.584 -0.220 0.000 1.121 65 A CA -0.383 51.548 52.037 -0.176 0.000 0.800 65 A CB 0.892 19.771 19.000 -0.201 0.000 1.052 65 A HN 0.477 nan 8.150 nan 0.000 0.493 66 V N 2.396 122.205 119.914 -0.175 0.000 3.087 66 V HA 0.565 4.682 4.120 -0.006 0.000 0.306 66 V C -1.552 174.399 176.094 -0.238 0.000 1.187 66 V CA -0.556 61.605 62.300 -0.233 0.000 0.999 66 V CB 2.242 33.914 31.823 -0.252 0.000 1.049 66 V HN 0.944 nan 8.190 nan 0.000 0.431 67 L N 3.269 124.320 121.223 -0.287 0.000 2.404 67 L HA 0.625 4.961 4.340 -0.006 0.000 0.272 67 L C -1.506 175.227 176.870 -0.228 0.000 0.980 67 L CA -0.189 54.539 54.840 -0.186 0.000 0.836 67 L CB 1.552 43.562 42.059 -0.082 0.000 1.238 67 L HN 0.678 nan 8.230 nan 0.000 0.408 68 W N 7.809 129.128 121.300 0.032 0.000 2.419 68 W HA 0.332 4.986 4.660 -0.010 0.000 0.312 68 W C -1.285 175.266 176.519 0.054 0.000 1.323 68 W CA -1.161 56.203 57.345 0.032 0.000 1.293 68 W CB 0.554 30.017 29.460 0.006 0.000 1.324 68 W HN 0.539 nan 8.180 nan 0.000 0.512 69 P HA -0.313 nan 4.420 nan 0.000 0.217 69 P C 1.134 178.535 177.300 0.168 0.000 1.162 69 P CA 2.166 65.396 63.100 0.217 0.000 0.901 69 P CB 0.252 32.115 31.700 0.271 0.000 0.793 70 E N -0.862 119.442 120.200 0.175 0.000 2.160 70 E HA -0.104 4.243 4.350 -0.006 0.000 0.195 70 E C 1.347 178.005 176.600 0.097 0.000 0.991 70 E CA 1.115 57.577 56.400 0.104 0.000 0.810 70 E CB -0.388 29.355 29.700 0.071 0.000 0.742 70 E HN 0.229 nan 8.360 nan 0.000 0.466 71 S N 0.912 116.705 115.700 0.155 0.000 2.754 71 S HA 0.041 4.507 4.470 -0.006 0.000 0.223 71 S C 0.294 174.965 174.600 0.117 0.000 0.951 71 S CA -0.310 57.971 58.200 0.134 0.000 0.954 71 S CB -0.133 63.183 63.200 0.194 0.000 0.780 71 S HN 0.114 nan 8.310 nan 0.000 0.509 72 L N 3.912 125.190 121.223 0.092 0.000 2.534 72 L HA 0.093 4.430 4.340 -0.006 0.000 0.271 72 L C 0.300 177.199 176.870 0.047 0.000 1.178 72 L CA 0.396 55.274 54.840 0.063 0.000 0.907 72 L CB -0.090 41.990 42.059 0.035 0.000 1.164 72 L HN 0.257 nan 8.230 nan 0.000 0.482 73 H N 6.871 125.931 119.070 -0.017 0.000 2.610 73 H HA 0.333 4.890 4.556 0.002 0.000 0.336 73 H C -1.077 174.228 175.328 -0.038 0.000 1.087 73 H CA -0.419 55.615 56.048 -0.024 0.000 1.405 73 H CB 0.931 30.675 29.762 -0.030 0.000 1.460 73 H HN 0.509 nan 8.280 nan 0.000 0.538 74 I N 5.057 125.286 120.570 -0.570 0.000 2.531 74 I HA -0.004 4.162 4.170 -0.006 0.000 0.283 74 I C 0.705 176.601 176.117 -0.369 0.000 1.083 74 I CA -0.561 60.553 61.300 -0.311 0.000 1.071 74 I CB 1.055 38.948 38.000 -0.178 0.000 1.210 74 I HN 0.576 nan 8.210 nan 0.000 0.450 75 S N 6.196 121.800 115.700 -0.160 0.000 2.580 75 S HA 0.092 4.558 4.470 -0.006 0.000 0.261 75 S C 1.412 175.989 174.600 -0.039 0.000 1.366 75 S CA -0.052 58.126 58.200 -0.037 0.000 0.996 75 S CB 0.809 64.046 63.200 0.063 0.000 0.902 75 S HN 0.791 nan 8.310 nan 0.000 0.566 76 R N 0.374 120.871 120.500 -0.004 0.000 2.115 76 R HA -0.026 4.310 4.340 -0.006 0.000 0.226 76 R C 2.113 178.434 176.300 0.035 0.000 1.100 76 R CA 1.365 57.470 56.100 0.009 0.000 0.980 76 R CB -0.921 29.387 30.300 0.013 0.000 0.875 76 R HN 0.737 nan 8.270 nan 0.000 0.445 77 S N 0.719 116.443 115.700 0.041 0.000 2.428 77 S HA -0.125 4.342 4.470 -0.006 0.000 0.230 77 S C 1.952 176.613 174.600 0.101 0.000 1.014 77 S CA 0.874 59.113 58.200 0.064 0.000 0.957 77 S CB -0.116 63.112 63.200 0.047 0.000 0.784 77 S HN 0.326 nan 8.310 nan 0.000 0.499 78 M N 1.954 121.595 119.600 0.067 0.000 2.175 78 M HA 0.151 4.628 4.480 -0.006 0.000 0.264 78 M C 1.783 178.186 176.300 0.172 0.000 1.063 78 M CA 1.494 56.849 55.300 0.091 0.000 1.119 78 M CB -0.525 32.081 32.600 0.009 0.000 1.377 78 M HN 0.197 nan 8.290 nan 0.000 0.415 79 K N -0.676 119.787 120.400 0.105 0.000 2.097 79 K HA -0.075 4.241 4.320 -0.006 0.000 0.205 79 K C 2.146 178.829 176.600 0.138 0.000 1.050 79 K CA 1.291 57.645 56.287 0.111 0.000 0.938 79 K CB -0.182 32.348 32.500 0.051 0.000 0.718 79 K HN 0.383 nan 8.250 nan 0.000 0.442 80 R N -0.131 120.443 120.500 0.123 0.000 2.092 80 R HA -0.099 4.237 4.340 -0.006 0.000 0.231 80 R C 2.202 178.572 176.300 0.116 0.000 1.119 80 R CA 1.262 57.421 56.100 0.097 0.000 0.970 80 R CB -0.304 30.046 30.300 0.084 0.000 0.864 80 R HN 0.171 nan 8.270 nan 0.000 0.440 81 F N 0.662 120.635 119.950 0.037 0.000 2.075 81 F HA -0.238 4.287 4.527 -0.004 0.000 0.297 81 F C 2.430 178.268 175.800 0.063 0.000 1.113 81 F CA 2.018 60.037 58.000 0.032 0.000 1.218 81 F CB -0.392 38.629 39.000 0.035 0.000 0.984 81 F HN 0.041 nan 8.300 nan 0.000 0.472 82 H N 0.418 119.590 119.070 0.169 0.000 2.456 82 H HA -0.129 4.424 4.556 -0.005 0.000 0.296 82 H C 2.206 177.557 175.328 0.039 0.000 1.079 82 H CA 1.922 58.014 56.048 0.073 0.000 1.322 82 H CB -0.275 29.537 29.762 0.083 0.000 1.388 82 H HN 0.311 nan 8.280 nan 0.000 0.538 83 K N 0.222 120.622 120.400 0.001 0.000 2.283 83 K HA -0.052 4.264 4.320 -0.006 0.000 0.202 83 K C 0.762 177.298 176.600 -0.107 0.000 1.048 83 K CA 1.047 57.307 56.287 -0.044 0.000 0.948 83 K CB 0.202 32.704 32.500 0.002 0.000 0.742 83 K HN 0.293 nan 8.250 nan 0.000 0.458 84 R N 0.229 120.626 120.500 -0.172 0.000 2.629 84 R HA 0.132 4.469 4.340 -0.006 0.000 0.386 84 R C -0.316 175.780 176.300 -0.341 0.000 1.071 84 R CA -0.217 55.756 56.100 -0.212 0.000 1.104 84 R CB 1.122 31.312 30.300 -0.183 0.000 1.370 84 R HN -0.051 nan 8.270 nan 0.000 0.574 85 S N 2.723 118.208 115.700 -0.357 0.000 2.642 85 S HA 0.004 4.471 4.470 -0.006 0.000 0.308 85 S C -1.052 173.357 174.600 -0.317 0.000 1.255 85 S CA -0.749 57.192 58.200 -0.432 0.000 1.057 85 S CB 0.583 63.760 63.200 -0.038 0.000 0.785 85 S HN 0.239 nan 8.310 nan 0.000 0.500 86 P HA 0.152 nan 4.420 nan 0.000 0.261 86 P C -0.659 176.584 177.300 -0.096 0.000 1.268 86 P CA 0.122 63.031 63.100 -0.318 0.000 0.833 86 P CB -0.011 31.439 31.700 -0.418 0.000 1.231 87 Y N 0.049 120.443 120.300 0.157 0.000 2.419 87 Y HA 0.546 5.092 4.550 -0.007 0.000 0.328 87 Y C 1.111 177.209 175.900 0.330 0.000 1.162 87 Y CA -1.264 56.980 58.100 0.240 0.000 1.174 87 Y CB 1.845 40.455 38.460 0.249 0.000 1.228 87 Y HN -0.350 nan 8.280 nan 0.000 0.473 88 R N 0.917 121.724 120.500 0.512 0.000 2.637 88 R HA 0.728 5.064 4.340 -0.006 0.000 0.291 88 R C -1.881 174.691 176.300 0.452 0.000 0.963 88 R CA -0.773 55.585 56.100 0.431 0.000 0.901 88 R CB 1.924 32.403 30.300 0.298 0.000 1.160 88 R HN 0.472 nan 8.270 nan 0.000 0.457 89 V N 2.464 122.618 119.914 0.400 0.000 2.588 89 V HA 0.485 4.602 4.120 -0.006 0.000 0.304 89 V C -0.049 176.125 176.094 0.134 0.000 1.042 89 V CA -0.714 61.734 62.300 0.247 0.000 0.877 89 V CB 1.805 33.743 31.823 0.191 0.000 0.996 89 V HN 1.010 nan 8.190 nan 0.000 0.425 90 T N 1.598 116.184 114.554 0.054 0.000 2.888 90 T HA 0.818 5.165 4.350 -0.006 0.000 0.288 90 T C -0.618 174.057 174.700 -0.041 0.000 1.063 90 T CA -0.808 61.180 62.100 -0.186 0.000 1.010 90 T CB 2.233 70.645 68.868 -0.761 0.000 1.214 90 T HN 0.631 nan 8.240 nan 0.000 0.533 91 M N 1.947 121.540 119.600 -0.011 0.000 2.326 91 M HA 0.408 4.885 4.480 -0.006 0.000 0.306 91 M C -0.659 175.844 176.300 0.340 0.000 1.054 91 M CA -0.325 55.079 55.300 0.173 0.000 0.922 91 M CB 0.959 33.628 32.600 0.115 0.000 1.632 91 M HN 0.853 nan 8.290 nan 0.000 0.436 92 N N 3.040 121.980 118.700 0.400 0.000 2.708 92 N HA -0.245 4.491 4.740 -0.006 0.000 0.249 92 N C -0.386 175.429 175.510 0.508 0.000 1.097 92 N CA 0.999 54.329 53.050 0.467 0.000 0.710 92 N CB -1.306 37.497 38.487 0.527 0.000 1.032 92 N HN 0.693 nan 8.380 nan 0.000 0.551 93 Y N -0.600 119.868 120.300 0.281 0.000 2.314 93 Y HA 0.278 4.825 4.550 -0.005 0.000 0.294 93 Y C 1.610 177.684 175.900 0.290 0.000 1.119 93 Y CA 1.231 59.505 58.100 0.289 0.000 1.179 93 Y CB 0.436 39.132 38.460 0.394 0.000 1.025 93 Y HN 0.258 nan 8.280 nan 0.000 0.541 94 A N -1.402 121.680 122.820 0.436 0.000 3.453 94 A HA 0.221 4.538 4.320 -0.006 0.000 0.262 94 A C 0.512 178.160 177.584 0.106 0.000 1.026 94 A CA -0.553 51.655 52.037 0.285 0.000 0.938 94 A CB -1.306 17.911 19.000 0.362 0.000 1.246 94 A HN 0.302 nan 8.150 nan 0.000 0.546 95 F N 1.334 121.188 119.950 -0.159 0.000 2.091 95 F HA -0.120 4.404 4.527 -0.006 0.000 0.299 95 F C 2.096 177.685 175.800 -0.352 0.000 1.103 95 F CA 2.958 60.706 58.000 -0.419 0.000 1.228 95 F CB -0.159 38.191 39.000 -1.083 0.000 0.984 95 F HN 0.433 nan 8.300 nan 0.000 0.477 96 G N -0.838 107.934 108.800 -0.047 0.000 2.440 96 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.218 96 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.218 96 G C 1.513 176.332 174.900 -0.134 0.000 1.154 96 G CA 0.928 46.038 45.100 0.015 0.000 0.767 96 G HN 0.469 nan 8.290 nan 0.000 0.552 97 Q N -0.511 119.229 119.800 -0.100 0.000 2.123 97 Q HA -0.002 4.335 4.340 -0.006 0.000 0.199 97 Q C 2.888 178.699 176.000 -0.315 0.000 0.966 97 Q CA 0.972 56.689 55.803 -0.144 0.000 0.845 97 Q CB -0.089 28.634 28.738 -0.026 0.000 0.907 97 Q HN 0.396 nan 8.270 nan 0.000 0.439 98 V N 1.091 120.806 119.914 -0.331 0.000 2.237 98 V HA -0.276 3.841 4.120 -0.006 0.000 0.245 98 V C 2.131 177.865 176.094 -0.600 0.000 1.046 98 V CA 1.761 63.850 62.300 -0.353 0.000 1.007 98 V CB -0.442 31.237 31.823 -0.241 0.000 0.638 98 V HN 0.422 nan 8.190 nan 0.000 0.445 99 I N -0.228 119.828 120.570 -0.857 0.000 2.335 99 I HA -0.254 3.913 4.170 -0.006 0.000 0.251 99 I C 2.458 178.241 176.117 -0.557 0.000 1.129 99 I CA 1.653 62.380 61.300 -0.956 0.000 1.402 99 I CB 0.046 37.275 38.000 -1.286 0.000 1.069 99 I HN 0.338 nan 8.210 nan 0.000 0.424 100 E N 0.635 120.555 120.200 -0.468 0.000 2.106 100 E HA -0.108 4.239 4.350 -0.006 0.000 0.192 100 E C 2.022 178.350 176.600 -0.453 0.000 0.984 100 E CA 1.249 57.442 56.400 -0.345 0.000 0.806 100 E CB -0.464 29.090 29.700 -0.244 0.000 0.750 100 E HN 0.568 nan 8.360 nan 0.000 0.458 101 G N -0.493 107.852 108.800 -0.757 0.000 2.408 101 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.217 101 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.217 101 G C 1.746 176.107 174.900 -0.898 0.000 1.150 101 G CA 0.951 45.316 45.100 -1.225 0.000 0.776 101 G HN 0.365 nan 8.290 nan 0.000 0.542 102 C N 0.827 119.751 119.300 -0.625 0.000 2.466 102 C HA 0.265 4.722 4.460 -0.006 0.000 0.278 102 C C 3.435 178.322 174.990 -0.170 0.000 1.288 102 C CA 0.701 59.587 59.018 -0.219 0.000 1.722 102 C CB -0.787 26.928 27.740 -0.040 0.000 2.017 102 C HN 0.532 nan 8.230 nan 0.000 0.488 103 A N -0.055 122.645 122.820 -0.200 0.000 2.216 103 A HA -0.044 4.272 4.320 -0.006 0.000 0.214 103 A C 2.063 179.578 177.584 -0.114 0.000 1.160 103 A CA 1.562 53.522 52.037 -0.129 0.000 0.725 103 A CB -0.360 18.562 19.000 -0.129 0.000 0.784 103 A HN 0.558 nan 8.150 nan 0.000 0.472 104 S N -0.215 115.391 115.700 -0.157 0.000 2.535 104 S HA 0.031 4.498 4.470 -0.006 0.000 0.214 104 S C 0.842 175.395 174.600 -0.077 0.000 0.980 104 S CA -0.225 57.904 58.200 -0.118 0.000 0.907 104 S CB -0.055 63.054 63.200 -0.151 0.000 0.790 104 S HN 0.562 nan 8.310 nan 0.000 0.510 105 D N 2.767 123.125 120.400 -0.069 0.000 1.538 105 D HA -0.018 4.618 4.640 -0.006 0.000 0.320 105 D C 1.269 177.552 176.300 -0.029 0.000 1.219 105 D CA 0.947 54.925 54.000 -0.038 0.000 1.029 105 D CB 0.074 40.853 40.800 -0.035 0.000 1.823 105 D HN 0.268 nan 8.370 nan 0.000 0.612 109 G N 0.826 109.613 108.800 -0.022 0.000 2.650 109 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.214 109 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.214 109 G C 1.217 176.148 174.900 0.052 0.000 1.136 109 G CA 1.197 46.291 45.100 -0.010 0.000 0.789 109 G HN 0.438 nan 8.290 nan 0.000 0.536 110 T N -3.221 111.414 114.554 0.135 0.000 3.085 110 T HA -0.079 4.268 4.350 -0.006 0.000 0.263 110 T C 1.721 176.528 174.700 0.179 0.000 1.127 110 T CA 0.252 62.436 62.100 0.140 0.000 1.103 110 T CB -0.241 68.709 68.868 0.137 0.000 0.921 110 T HN 0.344 nan 8.240 nan 0.000 0.510 111 W N 1.349 122.585 121.300 -0.107 0.000 2.863 111 W HA 0.472 5.130 4.660 -0.003 0.000 0.258 111 W C 0.657 177.048 176.519 -0.214 0.000 1.298 111 W CA -1.405 55.840 57.345 -0.167 0.000 1.451 111 W CB -0.315 29.069 29.460 -0.126 0.000 1.107 111 W HN 0.210 nan 8.180 nan 0.000 0.641 112 I N 2.578 123.189 120.570 0.068 0.000 2.268 112 I HA -0.003 4.164 4.170 -0.006 0.000 0.298 112 I C 1.116 177.216 176.117 -0.027 0.000 1.185 112 I CA -0.014 61.274 61.300 -0.019 0.000 1.548 112 I CB -0.935 37.041 38.000 -0.040 0.000 1.492 112 I HN -0.182 nan 8.210 nan 0.000 0.711 113 T N 0.790 115.316 114.554 -0.047 0.000 2.813 113 T HA 0.117 4.464 4.350 -0.006 0.000 0.297 113 T C 1.336 176.055 174.700 0.032 0.000 1.036 113 T CA -0.531 61.565 62.100 -0.007 0.000 1.044 113 T CB 1.270 70.147 68.868 0.015 0.000 0.993 113 T HN 0.559 nan 8.240 nan 0.000 0.535 114 R N 0.922 121.445 120.500 0.038 0.000 2.096 114 R HA -0.087 4.250 4.340 -0.006 0.000 0.240 114 R C 2.595 178.946 176.300 0.086 0.000 1.139 114 R CA 2.179 58.307 56.100 0.047 0.000 0.952 114 R CB -1.286 29.037 30.300 0.038 0.000 0.854 114 R HN 0.885 nan 8.270 nan 0.000 0.436 115 G N -0.402 108.466 108.800 0.113 0.000 2.442 115 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.219 115 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.219 115 G C 1.375 176.397 174.900 0.203 0.000 1.141 115 G CA 0.970 46.163 45.100 0.155 0.000 0.763 115 G HN 0.263 nan 8.290 nan 0.000 0.554 116 V N 0.380 120.413 119.914 0.198 0.000 2.379 116 V HA -0.138 3.978 4.120 -0.006 0.000 0.245 116 V C 2.999 179.270 176.094 0.296 0.000 1.044 116 V CA 1.310 63.768 62.300 0.264 0.000 1.036 116 V CB -0.243 31.654 31.823 0.124 0.000 0.664 116 V HN 0.249 nan 8.190 nan 0.000 0.453 117 V N 0.106 120.118 119.914 0.164 0.000 2.287 117 V HA -0.302 3.815 4.120 -0.006 0.000 0.248 117 V C 2.427 178.669 176.094 0.248 0.000 1.053 117 V CA 2.259 64.645 62.300 0.143 0.000 1.027 117 V CB -0.696 31.161 31.823 0.057 0.000 0.646 117 V HN 0.618 nan 8.190 nan 0.000 0.447 118 E N 0.197 120.514 120.200 0.196 0.000 2.077 118 E HA -0.202 4.145 4.350 -0.006 0.000 0.193 118 E C 2.333 179.068 176.600 0.224 0.000 0.989 118 E CA 1.327 57.836 56.400 0.181 0.000 0.800 118 E CB -0.368 29.401 29.700 0.114 0.000 0.746 118 E HN 0.608 nan 8.360 nan 0.000 0.452 119 A N 0.606 123.570 122.820 0.239 0.000 1.877 119 A HA -0.188 4.129 4.320 -0.006 0.000 0.216 119 A C 1.809 179.473 177.584 0.134 0.000 1.186 119 A CA 1.330 53.477 52.037 0.183 0.000 0.620 119 A CB -0.773 18.348 19.000 0.201 0.000 0.822 119 A HN 0.272 nan 8.150 nan 0.000 0.443 120 Y N -1.447 118.991 120.300 0.231 0.000 2.457 120 Y HA -0.098 4.449 4.550 -0.005 0.000 0.292 120 Y C 2.440 178.496 175.900 0.260 0.000 1.125 120 Y CA 1.190 59.447 58.100 0.263 0.000 1.254 120 Y CB -0.290 38.378 38.460 0.347 0.000 1.012 120 Y HN 0.499 nan 8.280 nan 0.000 0.555 121 H N 0.552 119.827 119.070 0.341 0.000 2.395 121 H HA -0.034 4.519 4.556 -0.006 0.000 0.299 121 H C 2.014 177.373 175.328 0.052 0.000 1.070 121 H CA 1.322 57.515 56.048 0.242 0.000 1.356 121 H CB 0.293 30.194 29.762 0.232 0.000 1.401 121 H HN 0.277 nan 8.280 nan 0.000 0.524 122 R N 0.032 120.660 120.500 0.212 0.000 2.083 122 R HA -0.104 4.233 4.340 -0.006 0.000 0.237 122 R C 2.656 178.961 176.300 0.008 0.000 1.137 122 R CA 1.250 57.409 56.100 0.098 0.000 0.951 122 R CB -0.271 30.073 30.300 0.073 0.000 0.851 122 R HN 0.290 nan 8.270 nan 0.000 0.434 123 L N -0.509 120.694 121.223 -0.034 0.000 2.191 123 L HA -0.194 4.142 4.340 -0.006 0.000 0.212 123 L C 2.519 179.268 176.870 -0.202 0.000 1.103 123 L CA 1.238 56.030 54.840 -0.080 0.000 0.769 123 L CB -0.547 41.430 42.059 -0.136 0.000 0.908 123 L HN 0.295 nan 8.230 nan 0.000 0.438 124 H N 0.516 119.306 119.070 -0.467 0.000 2.333 124 H HA -0.125 4.428 4.556 -0.006 0.000 0.302 124 H C 2.080 177.172 175.328 -0.394 0.000 1.075 124 H CA 1.689 57.281 56.048 -0.759 0.000 1.348 124 H CB 0.119 28.895 29.762 -1.643 0.000 1.393 124 H HN 0.268 nan 8.280 nan 0.000 0.509 125 E N 0.256 120.233 120.200 -0.371 0.000 2.118 125 E HA -0.142 4.204 4.350 -0.006 0.000 0.195 125 E C 1.967 178.436 176.600 -0.219 0.000 0.992 125 E CA 1.241 57.484 56.400 -0.261 0.000 0.804 125 E CB -0.065 29.616 29.700 -0.033 0.000 0.741 125 E HN 0.509 nan 8.360 nan 0.000 0.458 126 L N -0.099 121.031 121.223 -0.155 0.000 2.610 126 L HA 0.090 4.426 4.340 -0.006 0.000 0.232 126 L C 1.232 177.963 176.870 -0.232 0.000 1.149 126 L CA 0.374 55.155 54.840 -0.098 0.000 0.872 126 L CB -0.251 41.836 42.059 0.046 0.000 0.992 126 L HN 0.278 nan 8.230 nan 0.000 0.447 127 G N -0.242 108.364 108.800 -0.324 0.000 2.149 127 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.235 127 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.235 127 G C 0.298 174.899 174.900 -0.498 0.000 1.018 127 G CA 0.494 45.388 45.100 -0.344 0.000 0.728 127 G HN 0.552 nan 8.290 nan 0.000 0.508 128 H N -0.621 118.242 119.070 -0.344 0.000 2.788 128 H HA 0.592 5.144 4.556 -0.006 0.000 0.262 128 H C 1.632 176.541 175.328 -0.698 0.000 0.968 128 H CA 0.739 56.570 56.048 -0.362 0.000 1.218 128 H CB 0.818 30.452 29.762 -0.213 0.000 1.443 128 H HN 0.681 nan 8.280 nan 0.000 0.478 129 A N 1.364 123.801 122.820 -0.638 0.000 2.305 129 A HA 0.493 4.809 4.320 -0.006 0.000 0.322 129 A C -0.846 176.297 177.584 -0.734 0.000 1.187 129 A CA -0.493 51.249 52.037 -0.492 0.000 0.825 129 A CB 0.574 19.509 19.000 -0.110 0.000 1.164 129 A HN 0.345 nan 8.150 nan 0.000 0.498 130 H N 0.539 119.727 119.070 0.197 0.000 2.865 130 H HA 0.688 5.241 4.556 -0.006 0.000 0.372 130 H C -0.514 175.115 175.328 0.501 0.000 1.173 130 H CA -0.300 55.920 56.048 0.287 0.000 1.147 130 H CB 2.095 31.865 29.762 0.014 0.000 1.805 130 H HN 0.785 nan 8.280 nan 0.000 0.553 131 S N 1.307 117.345 115.700 0.563 0.000 2.599 131 S HA 0.626 5.093 4.470 -0.006 0.000 0.294 131 S C -0.777 173.974 174.600 0.252 0.000 1.094 131 S CA -0.851 57.562 58.200 0.355 0.000 0.931 131 S CB 1.699 65.016 63.200 0.195 0.000 1.093 131 S HN 0.378 nan 8.310 nan 0.000 0.488 132 I N 1.787 122.428 120.570 0.117 0.000 2.418 132 I HA 0.489 4.656 4.170 -0.006 0.000 0.287 132 I C -0.532 175.567 176.117 -0.031 0.000 1.008 132 I CA -0.515 60.819 61.300 0.057 0.000 1.104 132 I CB 1.360 39.355 38.000 -0.008 0.000 1.264 132 I HN 0.765 nan 8.210 nan 0.000 0.438 133 E N 4.520 124.685 120.200 -0.058 0.000 2.191 133 E HA 0.595 4.941 4.350 -0.006 0.000 0.274 133 E C -0.883 175.482 176.600 -0.391 0.000 0.948 133 E CA -0.554 55.675 56.400 -0.285 0.000 0.802 133 E CB 2.506 32.020 29.700 -0.310 0.000 1.137 133 E HN 0.253 nan 8.360 nan 0.000 0.397 134 V N 2.922 122.475 119.914 -0.601 0.000 2.378 134 V HA 0.426 4.542 4.120 -0.006 0.000 0.288 134 V C -1.178 174.575 176.094 -0.569 0.000 1.016 134 V CA -0.864 61.156 62.300 -0.468 0.000 0.840 134 V CB 0.390 31.908 31.823 -0.508 0.000 0.994 134 V HN 0.601 nan 8.190 nan 0.000 0.431 135 W N 3.820 125.104 121.300 -0.026 0.000 2.573 135 W HA 0.771 5.428 4.660 -0.005 0.000 0.326 135 W C 0.093 176.705 176.519 0.156 0.000 1.049 135 W CA -0.850 56.522 57.345 0.044 0.000 1.220 135 W CB 1.454 30.961 29.460 0.078 0.000 1.373 135 W HN 0.357 nan 8.180 nan 0.000 0.507 136 R N 2.929 123.668 120.500 0.398 0.000 2.272 136 R HA 0.308 4.644 4.340 -0.006 0.000 0.323 136 R C 0.341 176.820 176.300 0.298 0.000 1.002 136 R CA -0.396 55.949 56.100 0.407 0.000 0.900 136 R CB -0.377 30.159 30.300 0.393 0.000 1.151 136 R HN 0.794 nan 8.270 nan 0.000 0.507 137 E N 1.420 121.767 120.200 0.246 0.000 3.130 137 E HA -0.331 4.016 4.350 -0.006 0.000 0.381 137 E C -0.204 176.494 176.600 0.162 0.000 1.488 137 E CA 1.842 58.336 56.400 0.157 0.000 1.362 137 E CB -0.890 28.883 29.700 0.123 0.000 1.656 137 E HN 0.811 nan 8.360 nan 0.000 0.504 138 D N 1.524 122.010 120.400 0.143 0.000 2.360 138 D HA 0.014 4.650 4.640 -0.006 0.000 0.210 138 D C 0.278 176.742 176.300 0.272 0.000 1.047 138 D CA 0.433 54.509 54.000 0.126 0.000 0.854 138 D CB 0.092 40.936 40.800 0.074 0.000 0.936 138 D HN 0.326 nan 8.370 nan 0.000 0.514 139 E N 0.707 121.101 120.200 0.323 0.000 2.175 139 E HA 0.262 4.609 4.350 -0.006 0.000 0.278 139 E C -0.893 175.937 176.600 0.382 0.000 0.969 139 E CA -0.958 55.642 56.400 0.333 0.000 0.796 139 E CB 1.304 31.123 29.700 0.198 0.000 1.104 139 E HN -0.016 nan 8.360 nan 0.000 0.395 140 L N 6.472 127.855 121.223 0.266 0.000 2.456 140 L HA 0.064 4.401 4.340 -0.006 0.000 0.277 140 L C 0.268 177.074 176.870 -0.107 0.000 1.124 140 L CA 0.368 55.077 54.840 -0.218 0.000 0.880 140 L CB 1.003 42.880 42.059 -0.304 0.000 1.192 140 L HN 0.560 nan 8.230 nan 0.000 0.463 141 V N 2.447 122.216 119.914 -0.242 0.000 3.427 141 V HA 0.838 4.955 4.120 -0.006 0.000 0.305 141 V C 0.584 176.352 176.094 -0.544 0.000 1.412 141 V CA 0.463 62.615 62.300 -0.247 0.000 1.086 141 V CB -0.490 31.216 31.823 -0.195 0.000 0.964 141 V HN 0.924 nan 8.190 nan 0.000 0.439 142 G N -1.753 106.561 108.800 -0.810 0.000 2.322 142 G HA2 0.665 4.621 3.960 -0.006 0.000 0.295 142 G HA3 0.665 4.621 3.960 -0.006 0.000 0.295 142 G C -0.465 173.817 174.900 -1.030 0.000 1.369 142 G CA 0.282 44.556 45.100 -1.378 0.000 0.821 142 G HN 1.487 nan 8.290 nan 0.000 0.536 143 G N -1.611 106.682 108.800 -0.846 0.000 2.341 143 G HA2 0.716 4.673 3.960 -0.006 0.000 0.293 143 G HA3 0.716 4.673 3.960 -0.006 0.000 0.293 143 G C -0.971 173.857 174.900 -0.120 0.000 1.298 143 G CA 0.690 45.598 45.100 -0.319 0.000 0.868 143 G HN 2.352 nan 8.290 nan 0.000 0.540 144 M N -1.361 118.225 119.600 -0.024 0.000 2.682 144 M HA 0.890 5.367 4.480 -0.006 0.000 0.272 144 M C -1.264 175.092 176.300 0.093 0.000 1.232 144 M CA -1.034 54.271 55.300 0.009 0.000 0.849 144 M CB 1.733 34.266 32.600 -0.112 0.000 1.695 144 M HN 1.895 nan 8.290 nan 0.000 0.481 145 Y N -1.328 118.909 120.300 -0.104 0.000 2.625 145 Y HA 1.039 5.586 4.550 -0.005 0.000 0.338 145 Y C -0.598 175.284 175.900 -0.028 0.000 1.123 145 Y CA -0.540 57.546 58.100 -0.023 0.000 1.046 145 Y CB 1.188 39.522 38.460 -0.211 0.000 1.299 145 Y HN 1.293 nan 8.280 nan 0.000 0.464 146 G N 0.010 108.824 108.800 0.024 0.000 2.561 146 G HA2 0.522 4.478 3.960 -0.006 0.000 0.310 146 G HA3 0.522 4.478 3.960 -0.006 0.000 0.310 146 G C -2.388 172.285 174.900 -0.379 0.000 1.292 146 G CA -0.778 44.002 45.100 -0.532 0.000 0.811 146 G HN 0.768 nan 8.290 nan 0.000 0.482 147 V N 1.087 120.582 119.914 -0.698 0.000 2.378 147 V HA 0.667 4.784 4.120 -0.006 0.000 0.288 147 V C 0.696 176.580 176.094 -0.350 0.000 1.016 147 V CA -0.395 61.621 62.300 -0.474 0.000 0.840 147 V CB 0.891 32.276 31.823 -0.729 0.000 0.994 147 V HN 1.259 nan 8.190 nan 0.000 0.431 148 A N 4.080 126.905 122.820 0.008 0.000 2.425 148 A HA 0.591 4.908 4.320 -0.006 0.000 0.249 148 A C 0.106 177.819 177.584 0.215 0.000 1.084 148 A CA -0.033 52.194 52.037 0.317 0.000 0.781 148 A CB 0.494 19.658 19.000 0.273 0.000 1.019 148 A HN 0.812 nan 8.150 nan 0.000 0.490 149 Q N 1.237 121.211 119.800 0.291 0.000 3.394 149 Q HA 0.462 4.798 4.340 -0.006 0.000 0.285 149 Q C 0.462 176.613 176.000 0.252 0.000 0.866 149 Q CA 0.989 56.925 55.803 0.221 0.000 0.844 149 Q CB 0.284 29.129 28.738 0.177 0.000 1.472 149 Q HN 2.018 nan 8.270 nan 0.000 0.401 150 G N 0.273 109.240 108.800 0.278 0.000 2.536 150 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.277 150 G HA3 -0.396 3.560 3.960 -0.006 0.000 0.277 150 G C 0.671 175.726 174.900 0.259 0.000 1.155 150 G CA 0.503 45.741 45.100 0.230 0.000 0.960 150 G HN 0.847 nan 8.290 nan 0.000 0.544 151 T N -0.921 113.741 114.554 0.179 0.000 3.122 151 T HA 0.575 4.921 4.350 -0.006 0.000 0.250 151 T C 0.525 175.416 174.700 0.320 0.000 1.067 151 T CA 1.144 63.311 62.100 0.113 0.000 0.966 151 T CB 0.350 69.197 68.868 -0.035 0.000 1.002 151 T HN 1.305 nan 8.240 nan 0.000 0.542 152 L N 1.133 122.582 121.223 0.377 0.000 2.317 152 L HA 0.793 5.129 4.340 -0.006 0.000 0.281 152 L C -1.432 175.744 176.870 0.510 0.000 1.024 152 L CA -1.543 53.534 54.840 0.396 0.000 0.810 152 L CB 1.476 43.672 42.059 0.227 0.000 1.240 152 L HN 0.198 nan 8.230 nan 0.000 0.427 153 F N 4.860 124.974 119.950 0.274 0.000 2.493 153 F HA 0.531 5.054 4.527 -0.007 0.000 0.329 153 F C -0.716 175.112 175.800 0.046 0.000 1.126 153 F CA -0.820 57.268 58.000 0.146 0.000 0.937 153 F CB 1.194 40.192 39.000 -0.003 0.000 1.146 153 F HN 0.520 nan 8.300 nan 0.000 0.442 154 C N 5.053 124.010 119.300 -0.572 0.000 2.223 154 C HA 0.617 5.074 4.460 -0.006 0.000 0.324 154 C C 0.938 175.452 174.990 -0.793 0.000 1.196 154 C CA -0.941 57.809 59.018 -0.448 0.000 1.628 154 C CB -0.398 27.261 27.740 -0.135 0.000 2.229 154 C HN 1.030 nan 8.230 nan 0.000 0.486 155 G N 2.677 111.135 108.800 -0.571 0.000 2.378 155 G HA2 0.313 4.270 3.960 -0.006 0.000 0.255 155 G HA3 0.313 4.270 3.960 -0.006 0.000 0.255 155 G C 0.570 175.122 174.900 -0.580 0.000 1.270 155 G CA 0.016 44.794 45.100 -0.537 0.000 0.876 155 G HN 0.778 nan 8.290 nan 0.000 0.521 156 E N 0.588 120.351 120.200 -0.727 0.000 2.152 156 E HA 0.127 4.473 4.350 -0.006 0.000 0.195 156 E C 0.844 177.006 176.600 -0.731 0.000 0.934 156 E CA 0.567 56.480 56.400 -0.812 0.000 0.869 156 E CB 0.738 29.745 29.700 -1.154 0.000 0.842 156 E HN 0.411 nan 8.360 nan 0.000 0.472 157 S N -1.060 114.170 115.700 -0.782 0.000 2.611 157 S HA 0.641 5.108 4.470 -0.006 0.000 0.268 157 S C -1.587 172.873 174.600 -0.234 0.000 1.156 157 S CA -0.623 57.330 58.200 -0.412 0.000 0.817 157 S CB 0.934 63.990 63.200 -0.240 0.000 1.122 157 S HN 0.024 nan 8.310 nan 0.000 0.466 158 M N 2.312 121.850 119.600 -0.103 0.000 2.575 158 M HA 0.645 5.121 4.480 -0.006 0.000 0.284 158 M C -1.557 174.775 176.300 0.054 0.000 1.253 158 M CA -0.637 54.642 55.300 -0.035 0.000 0.861 158 M CB 2.328 34.868 32.600 -0.099 0.000 1.733 158 M HN 0.706 nan 8.290 nan 0.000 0.462 159 F N -0.768 119.085 119.950 -0.162 0.000 2.631 159 F HA 0.858 5.381 4.527 -0.006 0.000 0.308 159 F C -1.328 174.364 175.800 -0.180 0.000 1.097 159 F CA -0.713 57.186 58.000 -0.168 0.000 0.952 159 F CB 1.761 40.671 39.000 -0.151 0.000 1.307 159 F HN 0.507 nan 8.300 nan 0.000 0.450 160 S N 1.880 117.397 115.700 -0.306 0.000 2.547 160 S HA 0.616 5.082 4.470 -0.006 0.000 0.281 160 S C -0.245 174.244 174.600 -0.184 0.000 1.118 160 S CA -0.705 57.260 58.200 -0.392 0.000 0.947 160 S CB 1.526 64.551 63.200 -0.292 0.000 1.053 160 S HN 0.794 nan 8.310 nan 0.000 0.482 161 R N 2.500 122.881 120.500 -0.198 0.000 2.487 161 R HA 0.390 4.726 4.340 -0.006 0.000 0.272 161 R C -0.308 175.964 176.300 -0.047 0.000 0.928 161 R CA 0.139 56.205 56.100 -0.057 0.000 1.077 161 R CB 0.271 30.579 30.300 0.014 0.000 1.265 161 R HN 0.687 nan 8.270 nan 0.000 0.537 162 M N 0.449 119.999 119.600 -0.083 0.000 2.470 162 M HA 0.245 4.722 4.480 -0.006 0.000 0.285 162 M C -1.198 175.118 176.300 0.028 0.000 1.213 162 M CA -0.750 54.563 55.300 0.023 0.000 0.901 162 M CB 2.789 35.463 32.600 0.124 0.000 1.718 162 M HN -0.230 nan 8.290 nan 0.000 0.469 163 E N 2.637 122.873 120.200 0.060 0.000 2.652 163 E HA -0.050 4.297 4.350 -0.006 0.000 0.255 163 E C -0.103 176.460 176.600 -0.062 0.000 0.952 163 E CA 1.488 57.874 56.400 -0.024 0.000 0.947 163 E CB 0.048 29.723 29.700 -0.042 0.000 0.912 163 E HN 0.650 nan 8.360 nan 0.000 0.489 164 N N 1.679 120.277 118.700 -0.170 0.000 2.778 164 N HA -0.312 4.424 4.740 -0.006 0.000 0.249 164 N C 0.602 176.095 175.510 -0.028 0.000 1.069 164 N CA 1.034 53.961 53.050 -0.206 0.000 0.831 164 N CB -1.493 36.584 38.487 -0.684 0.000 1.142 164 N HN 0.476 nan 8.380 nan 0.000 0.573 165 A N 0.588 123.339 122.820 -0.115 0.000 1.858 165 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 165 A C 2.266 179.658 177.584 -0.319 0.000 1.190 165 A CA 2.611 54.411 52.037 -0.395 0.000 0.617 165 A CB -0.849 17.809 19.000 -0.569 0.000 0.827 165 A HN 0.665 nan 8.150 nan 0.000 0.443 166 S N -0.264 115.265 115.700 -0.285 0.000 2.402 166 S HA -0.139 4.327 4.470 -0.006 0.000 0.229 166 S C 1.801 176.333 174.600 -0.113 0.000 1.021 166 S CA 1.477 59.540 58.200 -0.229 0.000 0.974 166 S CB -0.354 62.721 63.200 -0.207 0.000 0.800 166 S HN 0.578 nan 8.310 nan 0.000 0.484 167 K N 0.528 120.884 120.400 -0.073 0.000 2.155 167 K HA 0.012 4.328 4.320 -0.006 0.000 0.203 167 K C 2.102 178.653 176.600 -0.081 0.000 1.052 167 K CA 1.502 57.756 56.287 -0.055 0.000 0.948 167 K CB -0.398 32.070 32.500 -0.054 0.000 0.728 167 K HN 0.422 nan 8.250 nan 0.000 0.448 168 T N 0.953 115.472 114.554 -0.059 0.000 2.904 168 T HA -0.073 4.273 4.350 -0.006 0.000 0.267 168 T C 1.935 176.572 174.700 -0.104 0.000 1.059 168 T CA 1.132 63.201 62.100 -0.052 0.000 1.137 168 T CB -0.084 68.879 68.868 0.159 0.000 0.879 168 T HN 0.279 nan 8.240 nan 0.000 0.467 169 A N 1.390 124.143 122.820 -0.112 0.000 1.855 169 A HA 0.019 4.336 4.320 -0.006 0.000 0.215 169 A C 2.213 179.781 177.584 -0.027 0.000 1.191 169 A CA 1.179 53.160 52.037 -0.092 0.000 0.613 169 A CB -0.823 18.086 19.000 -0.152 0.000 0.829 169 A HN 0.390 nan 8.150 nan 0.000 0.442 170 L N -0.624 120.575 121.223 -0.040 0.000 2.056 170 L HA -0.093 4.244 4.340 -0.006 0.000 0.207 170 L C 2.251 179.142 176.870 0.035 0.000 1.078 170 L CA 1.925 56.777 54.840 0.020 0.000 0.749 170 L CB -0.644 41.405 42.059 -0.017 0.000 0.901 170 L HN 0.403 nan 8.230 nan 0.000 0.433 171 L N -1.156 120.028 121.223 -0.065 0.000 1.994 171 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 171 L C 2.358 179.156 176.870 -0.121 0.000 1.071 171 L CA 2.047 56.810 54.840 -0.128 0.000 0.745 171 L CB -1.180 40.714 42.059 -0.275 0.000 0.892 171 L HN 0.097 nan 8.230 nan 0.000 0.431 172 V N -0.312 119.516 119.914 -0.143 0.000 2.295 172 V HA -0.294 3.822 4.120 -0.006 0.000 0.246 172 V C 2.404 178.506 176.094 0.013 0.000 1.049 172 V CA 2.066 64.313 62.300 -0.088 0.000 1.024 172 V CB -0.952 30.818 31.823 -0.089 0.000 0.648 172 V HN 0.563 nan 8.190 nan 0.000 0.447 173 F N 0.564 120.469 119.950 -0.075 0.000 2.095 173 F HA -0.263 4.260 4.527 -0.007 0.000 0.298 173 F C 2.466 178.271 175.800 0.009 0.000 1.104 173 F CA 1.891 59.854 58.000 -0.060 0.000 1.232 173 F CB -0.770 38.159 39.000 -0.118 0.000 0.987 173 F HN 0.148 nan 8.300 nan 0.000 0.475 174 C N 0.771 120.060 119.300 -0.019 0.000 2.413 174 C HA -0.198 4.259 4.460 -0.006 0.000 0.276 174 C C 2.714 177.683 174.990 -0.035 0.000 1.236 174 C CA 1.499 60.501 59.018 -0.026 0.000 1.735 174 C CB -1.228 26.554 27.740 0.071 0.000 2.031 174 C HN 0.558 nan 8.230 nan 0.000 0.474 175 E N 0.388 120.570 120.200 -0.031 0.000 2.023 175 E HA -0.275 4.072 4.350 -0.006 0.000 0.196 175 E C 2.071 178.674 176.600 0.004 0.000 1.003 175 E CA 1.657 58.053 56.400 -0.007 0.000 0.809 175 E CB -0.275 29.428 29.700 0.005 0.000 0.755 175 E HN 0.566 nan 8.360 nan 0.000 0.449 176 E N 0.509 120.696 120.200 -0.021 0.000 2.049 176 E HA -0.222 4.125 4.350 -0.006 0.000 0.198 176 E C 1.738 178.405 176.600 0.111 0.000 1.007 176 E CA 1.198 57.610 56.400 0.019 0.000 0.809 176 E CB -0.373 29.255 29.700 -0.121 0.000 0.749 176 E HN 0.192 nan 8.360 nan 0.000 0.450 177 F N 0.569 120.331 119.950 -0.314 0.000 2.095 177 F HA -0.144 4.379 4.527 -0.007 0.000 0.298 177 F C 2.025 177.701 175.800 -0.208 0.000 1.104 177 F CA 1.684 59.445 58.000 -0.399 0.000 1.232 177 F CB -0.399 38.101 39.000 -0.833 0.000 0.987 177 F HN 0.070 nan 8.300 nan 0.000 0.475 178 I N -0.169 120.354 120.570 -0.078 0.000 2.179 178 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 178 I C 2.704 178.747 176.117 -0.123 0.000 1.088 178 I CA 1.513 62.742 61.300 -0.119 0.000 1.357 178 I CB -1.377 36.611 38.000 -0.019 0.000 1.051 178 I HN 0.264 nan 8.210 nan 0.000 0.409 179 G N -0.655 108.120 108.800 -0.041 0.000 2.470 179 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.220 179 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.220 179 G C 0.979 175.762 174.900 -0.195 0.000 1.121 179 G CA 0.766 45.822 45.100 -0.073 0.000 0.766 179 G HN 0.472 nan 8.290 nan 0.000 0.553 180 H N -1.459 117.516 119.070 -0.158 0.000 2.528 180 H HA 0.407 4.959 4.556 -0.006 0.000 0.282 180 H C 1.631 176.755 175.328 -0.339 0.000 1.097 180 H CA 0.159 56.096 56.048 -0.185 0.000 1.121 180 H CB 0.698 30.424 29.762 -0.059 0.000 1.590 180 H HN 0.309 nan 8.280 nan 0.000 0.553 181 G N -0.359 108.262 108.800 -0.298 0.000 2.184 181 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.206 181 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.206 181 G C 0.861 175.438 174.900 -0.538 0.000 0.995 181 G CA -0.255 44.644 45.100 -0.336 0.000 0.651 181 G HN 0.696 nan 8.290 nan 0.000 0.511 182 G N -0.121 108.071 108.800 -1.014 0.000 2.353 182 G HA2 0.447 4.403 3.960 -0.006 0.000 0.239 182 G HA3 0.447 4.403 3.960 -0.006 0.000 0.239 182 G C 0.633 175.090 174.900 -0.739 0.000 1.295 182 G CA 0.885 44.853 45.100 -1.886 0.000 0.884 182 G HN 0.317 nan 8.290 nan 0.000 0.537 183 K N 0.408 120.651 120.400 -0.261 0.000 2.344 183 K HA 0.418 4.735 4.320 -0.006 0.000 0.200 183 K C 0.577 177.300 176.600 0.206 0.000 1.132 183 K CA 0.236 56.552 56.287 0.048 0.000 0.935 183 K CB 0.246 32.785 32.500 0.066 0.000 1.089 183 K HN 0.397 nan 8.250 nan 0.000 0.496 184 L N 0.570 121.936 121.223 0.238 0.000 2.469 184 L HA 0.514 4.850 4.340 -0.006 0.000 0.256 184 L C -1.494 175.487 176.870 0.184 0.000 1.006 184 L CA -0.910 53.942 54.840 0.019 0.000 0.832 184 L CB 2.170 44.011 42.059 -0.363 0.000 1.421 184 L HN -0.048 nan 8.230 nan 0.000 0.410 185 I N 1.703 122.286 120.570 0.021 0.000 2.410 185 I HA 0.214 4.381 4.170 -0.006 0.000 0.286 185 I C -0.935 175.146 176.117 -0.060 0.000 1.009 185 I CA -0.523 60.815 61.300 0.063 0.000 1.111 185 I CB 1.916 39.964 38.000 0.079 0.000 1.262 185 I HN 0.469 nan 8.210 nan 0.000 0.443 186 D N 4.866 125.243 120.400 -0.038 0.000 2.308 186 D HA 0.223 4.860 4.640 -0.006 0.000 0.251 186 D C 0.151 176.302 176.300 -0.249 0.000 1.127 186 D CA -0.186 53.739 54.000 -0.125 0.000 0.876 186 D CB 1.280 42.071 40.800 -0.016 0.000 1.176 186 D HN 0.538 nan 8.370 nan 0.000 0.446 187 C N 2.530 121.646 119.300 -0.306 0.000 3.183 187 C HA 0.177 4.634 4.460 -0.006 0.000 0.285 187 C C 1.349 176.060 174.990 -0.466 0.000 1.313 187 C CA -0.189 58.620 59.018 -0.349 0.000 1.711 187 C CB -1.405 26.176 27.740 -0.266 0.000 2.135 187 C HN 0.820 nan 8.230 nan 0.000 0.651 188 Q N 0.020 119.515 119.800 -0.507 0.000 1.907 188 Q HA -0.279 4.058 4.340 -0.006 0.000 0.186 188 Q C 0.126 175.902 176.000 -0.373 0.000 2.907 188 Q CA 2.261 57.729 55.803 -0.559 0.000 0.280 188 Q CB -1.297 26.776 28.738 -1.108 0.000 0.444 188 Q HN 0.436 nan 8.270 nan 0.000 0.393 189 V N 0.802 120.459 119.914 -0.429 0.000 2.604 189 V HA 0.447 4.563 4.120 -0.006 0.000 0.305 189 V C -0.442 175.516 176.094 -0.226 0.000 1.043 189 V CA -0.804 61.333 62.300 -0.272 0.000 0.888 189 V CB 1.811 33.465 31.823 -0.281 0.000 0.995 189 V HN 0.378 nan 8.190 nan 0.000 0.429 190 L N 5.727 126.866 121.223 -0.140 0.000 2.360 190 L HA 0.419 4.756 4.340 -0.006 0.000 0.276 190 L C -0.077 176.736 176.870 -0.095 0.000 1.121 190 L CA 0.540 55.312 54.840 -0.115 0.000 0.845 190 L CB 0.562 42.576 42.059 -0.076 0.000 1.143 190 L HN 1.061 nan 8.230 nan 0.000 0.452 191 N N 2.420 121.061 118.700 -0.100 0.000 2.890 191 N HA 0.323 5.060 4.740 -0.006 0.000 0.317 191 N C 0.288 175.765 175.510 -0.055 0.000 1.355 191 N CA -0.700 52.306 53.050 -0.074 0.000 0.803 191 N CB 0.573 39.007 38.487 -0.088 0.000 1.465 191 N HN 0.399 nan 8.380 nan 0.000 0.591 192 D N -1.143 119.237 120.400 -0.033 0.000 2.084 192 D HA -0.191 4.446 4.640 -0.006 0.000 0.194 192 D C 1.300 177.594 176.300 -0.010 0.000 0.990 192 D CA 1.741 55.728 54.000 -0.022 0.000 0.826 192 D CB -0.448 40.346 40.800 -0.011 0.000 0.971 192 D HN 0.693 nan 8.370 nan 0.000 0.453 193 H N 0.466 119.486 119.070 -0.084 0.000 2.270 193 H HA -0.083 4.470 4.556 -0.005 0.000 0.299 193 H C 2.058 177.333 175.328 -0.088 0.000 1.077 193 H CA 2.321 58.318 56.048 -0.086 0.000 1.294 193 H CB -0.504 29.200 29.762 -0.096 0.000 1.371 193 H HN -0.073 nan 8.280 nan 0.000 0.491 194 T N -0.546 113.943 114.554 -0.109 0.000 2.822 194 T HA -0.164 4.182 4.350 -0.006 0.000 0.270 194 T C 1.971 176.573 174.700 -0.163 0.000 1.064 194 T CA 1.284 63.283 62.100 -0.168 0.000 1.131 194 T CB -0.636 68.153 68.868 -0.132 0.000 0.858 194 T HN 0.544 nan 8.240 nan 0.000 0.483 195 A N 0.669 123.411 122.820 -0.130 0.000 1.970 195 A HA 0.038 4.354 4.320 -0.006 0.000 0.216 195 A C 2.518 180.027 177.584 -0.125 0.000 1.170 195 A CA 1.708 53.682 52.037 -0.106 0.000 0.645 195 A CB -0.622 18.331 19.000 -0.079 0.000 0.816 195 A HN 0.641 nan 8.150 nan 0.000 0.447 196 S N -0.259 115.345 115.700 -0.160 0.000 2.481 196 S HA 0.047 4.514 4.470 -0.006 0.000 0.231 196 S C 1.601 176.100 174.600 -0.168 0.000 0.996 196 S CA 0.981 59.078 58.200 -0.172 0.000 0.942 196 S CB -0.489 62.617 63.200 -0.156 0.000 0.768 196 S HN 0.422 nan 8.310 nan 0.000 0.520 197 L N 0.702 121.809 121.223 -0.194 0.000 2.492 197 L HA 0.290 4.627 4.340 -0.006 0.000 0.223 197 L C 1.890 178.743 176.870 -0.028 0.000 1.132 197 L CA 0.606 55.370 54.840 -0.128 0.000 0.850 197 L CB -0.279 41.655 42.059 -0.209 0.000 0.966 197 L HN 0.647 nan 8.230 nan 0.000 0.454 198 G N -0.716 108.059 108.800 -0.041 0.000 2.175 198 G HA2 -0.155 3.802 3.960 -0.006 0.000 0.182 198 G HA3 -0.155 3.802 3.960 -0.006 0.000 0.182 198 G C 0.304 175.210 174.900 0.009 0.000 1.003 198 G CA -0.224 44.884 45.100 0.013 0.000 0.666 198 G HN 0.387 nan 8.290 nan 0.000 0.506 199 A N -0.251 122.546 122.820 -0.039 0.000 2.462 199 A HA 0.688 5.004 4.320 -0.006 0.000 0.243 199 A C 1.078 178.647 177.584 -0.024 0.000 1.076 199 A CA 0.741 52.748 52.037 -0.050 0.000 0.773 199 A CB 0.041 18.983 19.000 -0.097 0.000 1.010 199 A HN 2.024 nan 8.150 nan 0.000 0.493 200 C N 0.497 119.793 119.300 -0.007 0.000 3.259 200 C HA 0.879 5.336 4.460 -0.006 0.000 0.328 200 C C -0.558 174.440 174.990 0.015 0.000 1.425 200 C CA -0.870 58.165 59.018 0.027 0.000 1.465 200 C CB 0.791 28.591 27.740 0.099 0.000 1.890 200 C HN 0.866 nan 8.230 nan 0.000 0.450 201 E N 1.242 121.466 120.200 0.040 0.000 2.183 201 E HA 0.704 5.051 4.350 -0.006 0.000 0.271 201 E C -0.566 176.090 176.600 0.092 0.000 0.919 201 E CA -0.468 55.956 56.400 0.040 0.000 0.781 201 E CB 1.931 31.646 29.700 0.026 0.000 1.140 201 E HN 0.707 nan 8.360 nan 0.000 0.402 202 I N -1.076 119.559 120.570 0.109 0.000 3.042 202 I HA 0.580 4.747 4.170 -0.006 0.000 0.310 202 I C -2.955 173.245 176.117 0.139 0.000 1.117 202 I CA -3.176 58.223 61.300 0.165 0.000 1.003 202 I CB 0.858 39.028 38.000 0.284 0.000 1.228 202 I HN 0.189 nan 8.210 nan 0.000 0.443 203 P HA 0.200 nan 4.420 nan 0.000 0.265 203 P C 0.786 178.164 177.300 0.130 0.000 1.193 203 P CA 0.038 63.200 63.100 0.105 0.000 0.765 203 P CB 0.518 32.266 31.700 0.080 0.000 0.823 204 R N 4.795 125.366 120.500 0.118 0.000 2.133 204 R HA -0.240 4.097 4.340 -0.006 0.000 0.247 204 R C 1.897 178.288 176.300 0.153 0.000 1.151 204 R CA 2.015 58.207 56.100 0.154 0.000 0.971 204 R CB -0.103 30.267 30.300 0.117 0.000 0.866 204 R HN 0.480 nan 8.270 nan 0.000 0.447 205 R N -0.452 120.099 120.500 0.084 0.000 2.115 205 R HA -0.043 4.293 4.340 -0.006 0.000 0.226 205 R C 1.420 177.714 176.300 -0.010 0.000 1.100 205 R CA 1.419 57.541 56.100 0.037 0.000 0.980 205 R CB -0.360 29.949 30.300 0.015 0.000 0.875 205 R HN 0.147 nan 8.270 nan 0.000 0.445 206 D N 0.671 121.069 120.400 -0.003 0.000 2.097 206 D HA -0.190 4.447 4.640 -0.006 0.000 0.195 206 D C 1.672 177.878 176.300 -0.156 0.000 0.989 206 D CA 1.213 55.129 54.000 -0.140 0.000 0.827 206 D CB -0.420 40.366 40.800 -0.023 0.000 0.966 206 D HN 0.250 nan 8.370 nan 0.000 0.456 207 Y N 1.493 121.816 120.300 0.039 0.000 2.165 207 Y HA -0.157 4.390 4.550 -0.005 0.000 0.286 207 Y C 2.154 178.121 175.900 0.112 0.000 1.155 207 Y CA 1.317 59.522 58.100 0.175 0.000 1.164 207 Y CB -0.493 38.047 38.460 0.134 0.000 0.978 207 Y HN -0.076 nan 8.280 nan 0.000 0.513 208 L N 0.153 121.325 121.223 -0.086 0.000 2.131 208 L HA -0.240 4.096 4.340 -0.006 0.000 0.210 208 L C 2.131 178.906 176.870 -0.158 0.000 1.092 208 L CA 1.159 55.905 54.840 -0.157 0.000 0.759 208 L CB -0.632 41.418 42.059 -0.016 0.000 0.903 208 L HN 0.283 nan 8.230 nan 0.000 0.435 209 N N -0.332 118.269 118.700 -0.164 0.000 2.106 209 N HA -0.180 4.556 4.740 -0.006 0.000 0.188 209 N C 1.867 177.314 175.510 -0.105 0.000 1.029 209 N CA 1.433 54.387 53.050 -0.161 0.000 0.848 209 N CB -0.450 37.894 38.487 -0.238 0.000 1.007 209 N HN 0.379 nan 8.380 nan 0.000 0.423 210 Y N 1.417 121.681 120.300 -0.060 0.000 2.165 210 Y HA -0.118 4.428 4.550 -0.007 0.000 0.286 210 Y C 2.560 178.391 175.900 -0.114 0.000 1.155 210 Y CA 0.358 58.431 58.100 -0.045 0.000 1.164 210 Y CB -0.242 38.205 38.460 -0.021 0.000 0.978 210 Y HN 0.042 nan 8.280 nan 0.000 0.513 211 L N 0.496 121.649 121.223 -0.118 0.000 1.971 211 L HA -0.336 4.000 4.340 -0.006 0.000 0.215 211 L C 1.681 178.530 176.870 -0.036 0.000 1.072 211 L CA 2.160 56.902 54.840 -0.163 0.000 0.758 211 L CB -0.568 41.291 42.059 -0.332 0.000 0.889 211 L HN 0.414 nan 8.230 nan 0.000 0.433 212 N N -1.200 117.477 118.700 -0.037 0.000 2.205 212 N HA -0.264 4.472 4.740 -0.006 0.000 0.186 212 N C 1.789 177.316 175.510 0.028 0.000 1.015 212 N CA 0.947 53.996 53.050 -0.002 0.000 0.862 212 N CB -0.006 38.474 38.487 -0.012 0.000 0.986 212 N HN 0.311 nan 8.380 nan 0.000 0.429 213 Q N 0.641 120.468 119.800 0.045 0.000 2.062 213 Q HA 0.110 4.447 4.340 -0.006 0.000 0.196 213 Q C 1.871 177.918 176.000 0.079 0.000 0.967 213 Q CA 1.315 57.160 55.803 0.070 0.000 0.832 213 Q CB 0.093 28.895 28.738 0.107 0.000 0.899 213 Q HN 0.358 nan 8.270 nan 0.000 0.442 214 M N -0.001 119.656 119.600 0.095 0.000 2.319 214 M HA -0.068 4.409 4.480 -0.006 0.000 0.265 214 M C 1.816 178.175 176.300 0.099 0.000 1.068 214 M CA 1.192 56.550 55.300 0.098 0.000 1.118 214 M CB -0.130 32.540 32.600 0.116 0.000 1.395 214 M HN 0.147 nan 8.290 nan 0.000 0.435 215 R N 0.824 121.377 120.500 0.089 0.000 2.193 215 R HA -0.066 4.271 4.340 -0.006 0.000 0.229 215 R C 1.559 177.915 176.300 0.093 0.000 1.110 215 R CA 1.120 57.280 56.100 0.100 0.000 0.988 215 R CB -0.670 29.680 30.300 0.082 0.000 0.871 215 R HN 0.371 nan 8.270 nan 0.000 0.458 216 L N 1.027 122.294 121.223 0.074 0.000 2.307 216 L HA 0.169 4.506 4.340 -0.006 0.000 0.211 216 L C 1.497 178.405 176.870 0.063 0.000 1.099 216 L CA 0.228 55.107 54.840 0.065 0.000 0.816 216 L CB -0.563 41.527 42.059 0.051 0.000 0.952 216 L HN 0.294 nan 8.230 nan 0.000 0.455 217 G N 0.662 109.500 108.800 0.063 0.000 2.720 217 G HA2 0.141 4.097 3.960 -0.006 0.000 0.237 217 G HA3 0.141 4.097 3.960 -0.006 0.000 0.237 217 G C -0.305 174.625 174.900 0.051 0.000 1.239 217 G CA -0.113 45.014 45.100 0.045 0.000 0.847 217 G HN 0.189 nan 8.290 nan 0.000 0.593 218 R N 0.307 120.820 120.500 0.021 0.000 2.673 218 R HA 0.523 4.860 4.340 -0.006 0.000 0.281 218 R C -0.703 175.577 176.300 -0.033 0.000 0.991 218 R CA -0.776 55.340 56.100 0.026 0.000 0.896 218 R CB 1.258 31.583 30.300 0.042 0.000 1.201 218 R HN 0.446 nan 8.270 nan 0.000 0.457 219 L N 3.487 124.680 121.223 -0.050 0.000 2.365 219 L HA 0.600 4.937 4.340 -0.006 0.000 0.267 219 L C -1.931 174.915 176.870 -0.040 0.000 1.033 219 L CA -2.489 52.246 54.840 -0.176 0.000 0.802 219 L CB 1.372 43.146 42.059 -0.475 0.000 1.267 219 L HN 0.528 nan 8.230 nan 0.000 0.457 220 P HA -0.067 nan 4.420 nan 0.000 0.264 220 P C 0.232 177.598 177.300 0.110 0.000 1.179 220 P CA 0.193 63.351 63.100 0.096 0.000 0.763 220 P CB 0.339 32.153 31.700 0.189 0.000 0.806 221 N N 3.215 121.973 118.700 0.098 0.000 2.272 221 N HA -0.197 4.539 4.740 -0.006 0.000 0.185 221 N C 0.696 176.281 175.510 0.125 0.000 1.014 221 N CA 1.409 54.524 53.050 0.109 0.000 0.870 221 N CB -0.126 38.410 38.487 0.082 0.000 0.975 221 N HN 0.432 nan 8.380 nan 0.000 0.433 222 N N -0.444 118.317 118.700 0.102 0.000 2.204 222 N HA -0.068 4.668 4.740 -0.006 0.000 0.219 222 N C 1.197 176.723 175.510 0.028 0.000 1.151 222 N CA -0.445 52.653 53.050 0.079 0.000 0.867 222 N CB -1.241 37.274 38.487 0.045 0.000 1.043 222 N HN 0.115 nan 8.380 nan 0.000 0.516 223 F N 0.708 120.564 119.950 -0.156 0.000 2.147 223 F HA -0.113 4.410 4.527 -0.006 0.000 0.301 223 F C 0.678 176.206 175.800 -0.454 0.000 1.084 223 F CA 1.640 59.392 58.000 -0.413 0.000 1.268 223 F CB -0.038 38.596 39.000 -0.610 0.000 1.009 223 F HN 0.071 nan 8.300 nan 0.000 0.486 224 W N 0.410 121.713 121.300 0.005 0.000 3.290 224 W HA 0.274 4.930 4.660 -0.007 0.000 0.287 224 W C 0.530 177.035 176.519 -0.024 0.000 1.288 224 W CA 0.099 57.385 57.345 -0.099 0.000 1.725 224 W CB -0.777 28.553 29.460 -0.217 0.000 1.103 224 W HN -0.170 nan 8.180 nan 0.000 0.670 225 V N 0.932 120.929 119.914 0.138 0.000 2.872 225 V HA 0.195 4.311 4.120 -0.006 0.000 0.307 225 V C -1.696 174.485 176.094 0.144 0.000 1.072 225 V CA -2.283 60.097 62.300 0.135 0.000 1.148 225 V CB 0.011 31.881 31.823 0.078 0.000 0.954 225 V HN -0.174 nan 8.190 nan 0.000 0.490 226 P HA 0.260 nan 4.420 nan 0.000 0.267 226 P C -0.558 176.916 177.300 0.290 0.000 1.209 226 P CA 0.256 63.533 63.100 0.294 0.000 0.763 226 P CB 0.303 32.174 31.700 0.286 0.000 0.816 227 R N 2.016 122.699 120.500 0.304 0.000 2.716 227 R HA 0.438 4.774 4.340 -0.006 0.000 0.271 227 R C -1.460 174.875 176.300 0.057 0.000 1.028 227 R CA -0.794 55.436 56.100 0.216 0.000 0.883 227 R CB 0.192 30.525 30.300 0.055 0.000 1.250 227 R HN 0.368 nan 8.270 nan 0.000 0.465 228 C N 1.868 121.192 119.300 0.039 0.000 2.527 228 C HA 0.417 4.874 4.460 -0.006 0.000 0.396 228 C C 1.534 176.516 174.990 -0.012 0.000 1.289 228 C CA -0.440 58.546 59.018 -0.053 0.000 2.047 228 C CB -0.594 27.149 27.740 0.005 0.000 2.568 228 C HN 0.758 nan 8.230 nan 0.000 0.573 229 L N 3.451 124.687 121.223 0.022 0.000 2.642 229 L HA 0.412 4.749 4.340 -0.006 0.000 0.233 229 L C -0.144 176.849 176.870 0.204 0.000 1.077 229 L CA 0.212 55.093 54.840 0.067 0.000 0.879 229 L CB 0.028 42.118 42.059 0.051 0.000 1.151 229 L HN 0.624 nan 8.230 nan 0.000 0.495 230 F N -0.594 119.370 119.950 0.022 0.000 2.651 230 F HA 0.419 4.944 4.527 -0.004 0.000 0.329 230 F C -0.140 175.685 175.800 0.042 0.000 1.186 230 F CA -0.363 57.665 58.000 0.047 0.000 1.046 230 F CB 1.513 40.576 39.000 0.104 0.000 1.296 230 F HN -0.244 nan 8.300 nan 0.000 0.497 231 S N 3.547 118.946 115.700 -0.502 0.000 3.571 231 S HA 0.428 4.894 4.470 -0.006 0.000 0.175 231 S C -2.270 172.011 174.600 -0.530 0.000 0.907 231 S CA 0.042 58.008 58.200 -0.389 0.000 1.087 231 S CB -0.454 62.642 63.200 -0.174 0.000 1.471 231 S HN 0.665 nan 8.310 nan 0.000 0.877 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.925 63.100 -0.292 0.000 0.800 232 P CB 0.000 31.577 31.700 -0.204 0.000 0.726