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 1w0c_1_C DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV SGAXGSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRNXXX XXXXXXXDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 0.000 174.628 174.700 -0.119 0.000 1.109 5 T CA 0.000 62.061 62.100 -0.066 0.000 1.349 5 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 6 V N 4.439 124.270 119.914 -0.138 0.000 2.572 6 V HA 0.418 4.543 4.120 0.008 0.000 0.291 6 V C -1.863 174.068 176.094 -0.271 0.000 1.039 6 V CA -0.981 61.186 62.300 -0.221 0.000 1.055 6 V CB 0.609 32.292 31.823 -0.233 0.000 0.969 6 V HN 0.718 nan 8.190 nan 0.000 0.482 7 P HA 0.232 nan 4.420 nan 0.000 0.275 7 P C -0.891 176.277 177.300 -0.221 0.000 1.228 7 P CA -0.085 62.799 63.100 -0.361 0.000 0.786 7 P CB 1.131 32.410 31.700 -0.702 0.000 0.927 8 V N 2.124 122.010 119.914 -0.045 0.000 2.495 8 V HA 0.639 4.764 4.120 0.008 0.000 0.298 8 V C 0.235 176.423 176.094 0.155 0.000 1.031 8 V CA -0.713 61.564 62.300 -0.039 0.000 0.871 8 V CB 1.477 33.236 31.823 -0.106 0.000 0.988 8 V HN 0.767 nan 8.190 nan 0.000 0.432 9 A N 4.788 127.667 122.820 0.099 0.000 2.331 9 A HA 0.841 5.166 4.320 0.008 0.000 0.320 9 A C -1.137 176.502 177.584 0.091 0.000 1.138 9 A CA -0.546 51.521 52.037 0.049 0.000 0.790 9 A CB 1.298 20.207 19.000 -0.150 0.000 1.206 9 A HN 0.798 nan 8.150 nan 0.000 0.470 10 L N 3.586 124.888 121.223 0.131 0.000 2.272 10 L HA 0.677 5.022 4.340 0.008 0.000 0.289 10 L C -0.975 175.947 176.870 0.087 0.000 1.032 10 L CA -0.111 54.817 54.840 0.146 0.000 0.810 10 L CB 1.431 43.602 42.059 0.187 0.000 1.205 10 L HN 0.370 nan 8.230 nan 0.000 0.422 11 V N 4.222 124.195 119.914 0.098 0.000 2.409 11 V HA 0.405 4.530 4.120 0.008 0.000 0.290 11 V C 0.316 176.487 176.094 0.127 0.000 1.017 11 V CA -0.441 61.903 62.300 0.075 0.000 0.841 11 V CB 1.482 33.343 31.823 0.062 0.000 1.003 11 V HN 0.899 nan 8.190 nan 0.000 0.426 12 T N 0.872 115.471 114.554 0.075 0.000 2.898 12 T HA 0.476 4.831 4.350 0.008 0.000 0.301 12 T C 1.175 176.001 174.700 0.210 0.000 1.049 12 T CA 0.413 62.559 62.100 0.077 0.000 1.095 12 T CB 1.250 70.004 68.868 -0.190 0.000 0.976 12 T HN 1.932 nan 8.240 nan 0.000 0.539 13 G N 0.845 109.915 108.800 0.450 0.000 2.356 13 G HA2 -0.073 3.892 3.960 0.008 0.000 0.296 13 G HA3 -0.073 3.892 3.960 0.008 0.000 0.296 13 G C 0.817 175.836 174.900 0.199 0.000 1.022 13 G CA 0.149 45.430 45.100 0.302 0.000 0.961 13 G HN 1.523 nan 8.290 nan 0.000 0.510 14 A N -0.917 122.027 122.820 0.207 0.000 2.208 14 A HA 0.583 4.908 4.320 0.008 0.000 0.209 14 A C 2.560 180.197 177.584 0.089 0.000 1.161 14 A CA 1.519 53.635 52.037 0.132 0.000 0.782 14 A CB -0.240 18.842 19.000 0.137 0.000 0.816 14 A HN 1.718 nan 8.150 nan 0.000 0.477 15 A N 0.298 123.173 122.820 0.092 0.000 1.930 15 A HA 0.088 4.413 4.320 0.008 0.000 0.217 15 A C 1.184 178.780 177.584 0.020 0.000 1.175 15 A CA 1.445 53.503 52.037 0.035 0.000 0.627 15 A CB -0.095 18.915 19.000 0.017 0.000 0.815 15 A HN 0.629 nan 8.150 nan 0.000 0.443 16 K N -3.382 117.041 120.400 0.038 0.000 2.439 16 K HA 0.714 5.039 4.320 0.008 0.000 0.260 16 K C 0.163 176.781 176.600 0.030 0.000 1.032 16 K CA -1.036 55.267 56.287 0.026 0.000 0.882 16 K CB 1.434 33.948 32.500 0.023 0.000 1.420 16 K HN 0.101 nan 8.250 nan 0.000 0.455 17 R N -0.677 119.834 120.500 0.019 0.000 3.869 17 R HA -0.299 4.046 4.340 0.008 0.000 0.424 17 R C 1.494 177.802 176.300 0.014 0.000 0.241 17 R CA 1.745 57.854 56.100 0.015 0.000 1.351 17 R CB -1.908 28.403 30.300 0.018 0.000 0.979 17 R HN 0.600 nan 8.270 nan 0.000 0.572 18 L N -0.037 121.194 121.223 0.013 0.000 2.027 18 L HA -0.076 4.269 4.340 0.008 0.000 0.206 18 L C 2.605 179.486 176.870 0.018 0.000 1.074 18 L CA 1.782 56.628 54.840 0.010 0.000 0.745 18 L CB -0.841 41.220 42.059 0.002 0.000 0.898 18 L HN 0.837 nan 8.230 nan 0.000 0.433 19 G N -0.281 108.538 108.800 0.031 0.000 2.440 19 G HA2 -0.289 3.675 3.960 0.008 0.000 0.218 19 G HA3 -0.289 3.675 3.960 0.008 0.000 0.218 19 G C 1.783 176.705 174.900 0.038 0.000 1.154 19 G CA 0.599 45.724 45.100 0.043 0.000 0.767 19 G HN 0.229 nan 8.290 nan 0.000 0.552 20 R N 0.059 120.578 120.500 0.032 0.000 2.073 20 R HA -0.068 4.277 4.340 0.008 0.000 0.234 20 R C 2.822 179.130 176.300 0.014 0.000 1.134 20 R CA 1.604 57.716 56.100 0.021 0.000 0.952 20 R CB -0.537 29.770 30.300 0.012 0.000 0.850 20 R HN 0.368 nan 8.270 nan 0.000 0.433 21 S N 0.274 115.981 115.700 0.012 0.000 2.383 21 S HA -0.118 4.357 4.470 0.008 0.000 0.229 21 S C 1.899 176.506 174.600 0.012 0.000 1.030 21 S CA 1.272 59.478 58.200 0.010 0.000 1.002 21 S CB -0.164 63.041 63.200 0.008 0.000 0.829 21 S HN 0.297 nan 8.310 nan 0.000 0.467 22 I N 1.277 121.852 120.570 0.009 0.000 2.202 22 I HA -0.159 4.016 4.170 0.008 0.000 0.242 22 I C 2.724 178.839 176.117 -0.003 0.000 1.091 22 I CA 1.098 62.397 61.300 -0.003 0.000 1.368 22 I CB -0.515 37.479 38.000 -0.009 0.000 1.058 22 I HN 0.332 nan 8.210 nan 0.000 0.410 23 A N 0.483 123.310 122.820 0.013 0.000 1.883 23 A HA -0.246 4.078 4.320 0.008 0.000 0.217 23 A C 2.222 179.835 177.584 0.048 0.000 1.186 23 A CA 1.869 53.922 52.037 0.027 0.000 0.624 23 A CB -0.634 18.387 19.000 0.034 0.000 0.822 23 A HN 0.446 nan 8.150 nan 0.000 0.444 24 E N -0.818 119.402 120.200 0.033 0.000 2.077 24 E HA -0.100 4.255 4.350 0.008 0.000 0.193 24 E C 2.191 178.843 176.600 0.086 0.000 0.989 24 E CA 0.759 57.186 56.400 0.044 0.000 0.800 24 E CB -0.395 29.314 29.700 0.015 0.000 0.746 24 E HN 0.608 nan 8.360 nan 0.000 0.452 25 G N 1.258 110.090 108.800 0.054 0.000 2.446 25 G HA2 -0.254 3.711 3.960 0.008 0.000 0.217 25 G HA3 -0.254 3.711 3.960 0.008 0.000 0.217 25 G C 1.580 176.518 174.900 0.063 0.000 1.168 25 G CA 0.577 45.708 45.100 0.052 0.000 0.771 25 G HN 0.082 nan 8.290 nan 0.000 0.551 26 L N -0.581 120.656 121.223 0.024 0.000 2.056 26 L HA -0.093 4.252 4.340 0.008 0.000 0.207 26 L C 2.689 179.660 176.870 0.169 0.000 1.078 26 L CA 1.279 56.110 54.840 -0.015 0.000 0.749 26 L CB -0.499 41.414 42.059 -0.243 0.000 0.901 26 L HN 0.316 nan 8.230 nan 0.000 0.433 27 H N 0.335 119.440 119.070 0.059 0.000 2.387 27 H HA -0.153 4.408 4.556 0.009 0.000 0.299 27 H C 2.046 177.411 175.328 0.062 0.000 1.090 27 H CA 1.549 57.636 56.048 0.064 0.000 1.332 27 H CB 0.357 30.139 29.762 0.033 0.000 1.386 27 H HN 0.342 nan 8.280 nan 0.000 0.516 28 A N 0.901 123.822 122.820 0.168 0.000 2.067 28 A HA -0.095 4.230 4.320 0.008 0.000 0.219 28 A C 2.023 179.635 177.584 0.047 0.000 1.158 28 A CA 1.201 53.299 52.037 0.102 0.000 0.661 28 A CB -0.073 18.988 19.000 0.101 0.000 0.801 28 A HN 0.377 nan 8.150 nan 0.000 0.452 29 E N -1.320 118.931 120.200 0.085 0.000 2.479 29 E HA 0.207 4.562 4.350 0.008 0.000 0.193 29 E C 1.149 177.742 176.600 -0.012 0.000 1.049 29 E CA 0.667 57.116 56.400 0.081 0.000 0.870 29 E CB 0.089 29.902 29.700 0.189 0.000 0.944 29 E HN 0.767 nan 8.360 nan 0.000 0.492 30 G N 0.732 109.485 108.800 -0.078 0.000 2.179 30 G HA2 -0.257 3.708 3.960 0.008 0.000 0.220 30 G HA3 -0.257 3.708 3.960 0.008 0.000 0.220 30 G C -0.118 174.619 174.900 -0.272 0.000 0.990 30 G CA -0.392 44.581 45.100 -0.212 0.000 0.646 30 G HN 0.205 nan 8.290 nan 0.000 0.517 31 Y N 1.415 121.585 120.300 -0.216 0.000 2.411 31 Y HA 0.501 5.053 4.550 0.004 0.000 0.333 31 Y C 1.107 176.829 175.900 -0.296 0.000 1.186 31 Y CA 0.449 58.416 58.100 -0.221 0.000 1.381 31 Y CB 0.989 39.367 38.460 -0.136 0.000 1.273 31 Y HN 0.445 nan 8.280 nan 0.000 0.546 32 A N 3.060 125.711 122.820 -0.282 0.000 2.401 32 A HA 0.560 4.885 4.320 0.008 0.000 0.259 32 A C -0.857 176.488 177.584 -0.398 0.000 1.103 32 A CA -0.497 51.213 52.037 -0.544 0.000 0.789 32 A CB 0.139 18.316 19.000 -1.372 0.000 1.035 32 A HN 0.529 nan 8.150 nan 0.000 0.491 33 V N 2.328 122.134 119.914 -0.180 0.000 2.444 33 V HA 0.244 4.369 4.120 0.008 0.000 0.294 33 V C -0.139 176.087 176.094 0.219 0.000 1.022 33 V CA -0.701 61.621 62.300 0.038 0.000 0.850 33 V CB 1.284 33.174 31.823 0.112 0.000 0.992 33 V HN 1.012 nan 8.190 nan 0.000 0.426 34 C N 7.678 127.141 119.300 0.273 0.000 2.322 34 C HA 0.534 4.999 4.460 0.008 0.000 0.343 34 C C 0.264 175.389 174.990 0.224 0.000 1.190 34 C CA -0.631 58.583 59.018 0.327 0.000 1.704 34 C CB -1.546 26.403 27.740 0.348 0.000 2.293 34 C HN 0.780 nan 8.230 nan 0.000 0.523 35 L N 8.043 129.389 121.223 0.205 0.000 2.295 35 L HA 0.321 4.666 4.340 0.008 0.000 0.288 35 L C 0.972 177.989 176.870 0.244 0.000 1.079 35 L CA 0.013 54.967 54.840 0.190 0.000 0.830 35 L CB -0.148 41.995 42.059 0.141 0.000 1.200 35 L HN 0.707 nan 8.230 nan 0.000 0.438 36 H N 4.799 123.966 119.070 0.162 0.000 2.562 36 H HA 0.311 4.871 4.556 0.007 0.000 0.352 36 H C -1.248 174.225 175.328 0.242 0.000 1.125 36 H CA -0.156 55.980 56.048 0.146 0.000 1.379 36 H CB 1.203 31.013 29.762 0.080 0.000 1.464 36 H HN 0.582 nan 8.280 nan 0.000 0.563 37 Y N 1.508 121.318 120.300 -0.818 0.000 2.670 37 Y HA 0.260 4.814 4.550 0.008 0.000 0.334 37 Y C 0.110 175.692 175.900 -0.530 0.000 1.185 37 Y CA -0.895 56.892 58.100 -0.521 0.000 1.053 37 Y CB 1.129 39.485 38.460 -0.173 0.000 1.298 37 Y HN 0.701 nan 8.280 nan 0.000 0.459 38 H N 0.336 119.322 119.070 -0.140 0.000 2.249 38 H HA 0.444 5.005 4.556 0.008 0.000 0.261 38 H C 0.857 176.249 175.328 0.107 0.000 0.976 38 H CA 0.063 56.060 56.048 -0.084 0.000 1.322 38 H CB 0.754 30.559 29.762 0.072 0.000 1.418 38 H HN 0.748 nan 8.280 nan 0.000 0.561 39 R N 0.284 120.774 120.500 -0.017 0.000 2.373 39 R HA 0.205 4.549 4.340 0.008 0.000 0.221 39 R C 0.376 176.717 176.300 0.068 0.000 0.893 39 R CA 0.078 56.149 56.100 -0.049 0.000 1.049 39 R CB 0.830 30.997 30.300 -0.221 0.000 1.119 39 R HN 0.032 nan 8.270 nan 0.000 0.535 40 S N 1.673 117.437 115.700 0.107 0.000 3.864 40 S HA 0.130 4.605 4.470 0.008 0.000 0.202 40 S C 1.120 175.572 174.600 -0.246 0.000 1.402 40 S CA -0.151 58.037 58.200 -0.019 0.000 1.072 40 S CB 0.628 63.834 63.200 0.010 0.000 1.383 40 S HN 0.323 nan 8.310 nan 0.000 0.458 41 A N 2.332 124.977 122.820 -0.292 0.000 1.883 41 A HA -0.061 4.264 4.320 0.008 0.000 0.217 41 A C 2.375 179.709 177.584 -0.416 0.000 1.186 41 A CA 1.722 53.396 52.037 -0.606 0.000 0.624 41 A CB -1.064 17.812 19.000 -0.208 0.000 0.822 41 A HN 0.691 nan 8.150 nan 0.000 0.444 42 A N -0.325 122.365 122.820 -0.217 0.000 1.883 42 A HA -0.196 4.129 4.320 0.008 0.000 0.217 42 A C 1.901 179.397 177.584 -0.147 0.000 1.186 42 A CA 2.055 54.004 52.037 -0.148 0.000 0.624 42 A CB -0.588 18.359 19.000 -0.089 0.000 0.822 42 A HN 0.549 nan 8.150 nan 0.000 0.444 43 E N -0.343 119.772 120.200 -0.140 0.000 2.208 43 E HA 0.096 4.451 4.350 0.008 0.000 0.193 43 E C 2.107 178.632 176.600 -0.125 0.000 0.988 43 E CA 0.957 57.295 56.400 -0.104 0.000 0.828 43 E CB -0.256 29.405 29.700 -0.066 0.000 0.763 43 E HN 0.611 nan 8.360 nan 0.000 0.478 44 A N 1.135 123.824 122.820 -0.220 0.000 1.874 44 A HA -0.130 4.195 4.320 0.008 0.000 0.214 44 A C 1.804 179.286 177.584 -0.169 0.000 1.189 44 A CA 1.157 53.063 52.037 -0.217 0.000 0.615 44 A CB -0.311 18.427 19.000 -0.437 0.000 0.830 44 A HN 0.128 nan 8.150 nan 0.000 0.443 45 N N 0.799 119.369 118.700 -0.215 0.000 2.166 45 N HA -0.105 4.640 4.740 0.008 0.000 0.186 45 N C 1.855 177.316 175.510 -0.082 0.000 1.019 45 N CA 1.494 54.468 53.050 -0.127 0.000 0.856 45 N CB -0.563 37.847 38.487 -0.128 0.000 0.993 45 N HN 0.467 nan 8.380 nan 0.000 0.426 46 A N 1.146 123.915 122.820 -0.086 0.000 1.902 46 A HA -0.090 4.235 4.320 0.008 0.000 0.217 46 A C 2.247 179.799 177.584 -0.053 0.000 1.181 46 A CA 0.980 52.981 52.037 -0.060 0.000 0.623 46 A CB -0.654 18.311 19.000 -0.057 0.000 0.818 46 A HN 0.241 nan 8.150 nan 0.000 0.443 47 L N -0.406 120.782 121.223 -0.058 0.000 2.056 47 L HA -0.057 4.288 4.340 0.008 0.000 0.207 47 L C 2.536 179.372 176.870 -0.055 0.000 1.078 47 L CA 2.537 57.344 54.840 -0.053 0.000 0.749 47 L CB -0.756 41.276 42.059 -0.044 0.000 0.901 47 L HN 0.317 nan 8.230 nan 0.000 0.433 48 S N -0.690 114.987 115.700 -0.038 0.000 2.383 48 S HA -0.183 4.292 4.470 0.008 0.000 0.229 48 S C 2.161 176.753 174.600 -0.013 0.000 1.030 48 S CA 1.240 59.432 58.200 -0.013 0.000 1.002 48 S CB -0.476 62.728 63.200 0.006 0.000 0.829 48 S HN 0.673 nan 8.310 nan 0.000 0.467 49 A N 0.364 123.172 122.820 -0.020 0.000 1.902 49 A HA -0.063 4.261 4.320 0.008 0.000 0.217 49 A C 2.372 179.945 177.584 -0.020 0.000 1.181 49 A CA 2.251 54.281 52.037 -0.012 0.000 0.623 49 A CB -1.532 17.458 19.000 -0.016 0.000 0.818 49 A HN 0.572 nan 8.150 nan 0.000 0.443 50 T N 0.583 115.112 114.554 -0.041 0.000 2.674 50 T HA -0.101 4.254 4.350 0.008 0.000 0.265 50 T C 1.828 176.477 174.700 -0.086 0.000 1.039 50 T CA 1.585 63.652 62.100 -0.054 0.000 1.150 50 T CB -0.425 68.405 68.868 -0.065 0.000 0.864 50 T HN 0.391 nan 8.240 nan 0.000 0.427 51 L N 1.114 122.240 121.223 -0.161 0.000 2.046 51 L HA -0.102 4.243 4.340 0.008 0.000 0.208 51 L C 2.543 179.388 176.870 -0.041 0.000 1.077 51 L CA 1.031 55.669 54.840 -0.336 0.000 0.747 51 L CB -0.674 41.063 42.059 -0.536 0.000 0.896 51 L HN 0.224 nan 8.230 nan 0.000 0.432 52 N N 0.343 119.059 118.700 0.027 0.000 2.309 52 N HA -0.101 4.644 4.740 0.008 0.000 0.182 52 N C 1.871 177.427 175.510 0.077 0.000 1.018 52 N CA 1.362 54.468 53.050 0.094 0.000 0.876 52 N CB -0.087 38.452 38.487 0.087 0.000 0.972 52 N HN 0.310 nan 8.380 nan 0.000 0.434 53 A N 1.180 124.026 122.820 0.042 0.000 1.930 53 A HA -0.046 4.278 4.320 0.008 0.000 0.217 53 A C 2.252 179.868 177.584 0.053 0.000 1.175 53 A CA 0.956 53.016 52.037 0.039 0.000 0.627 53 A CB -0.294 18.717 19.000 0.018 0.000 0.815 53 A HN 0.178 nan 8.150 nan 0.000 0.443 54 R N -1.646 118.894 120.500 0.066 0.000 2.148 54 R HA 0.079 4.424 4.340 0.008 0.000 0.223 54 R C 0.730 177.110 176.300 0.133 0.000 1.088 54 R CA 1.042 57.204 56.100 0.103 0.000 0.985 54 R CB 0.045 30.433 30.300 0.147 0.000 0.880 54 R HN 0.413 nan 8.270 nan 0.000 0.451 55 R N 0.125 120.722 120.500 0.162 0.000 2.658 55 R HA 0.215 4.560 4.340 0.008 0.000 0.287 55 R C -2.944 173.446 176.300 0.150 0.000 1.209 55 R CA -1.744 54.439 56.100 0.138 0.000 1.046 55 R CB 1.571 31.939 30.300 0.114 0.000 1.247 55 R HN -0.183 nan 8.270 nan 0.000 0.405 56 P HA 0.040 nan 4.420 nan 0.000 0.265 56 P C -0.663 176.744 177.300 0.178 0.000 1.193 56 P CA 0.333 63.509 63.100 0.127 0.000 0.765 56 P CB 0.511 32.268 31.700 0.094 0.000 0.823 57 N N 1.489 120.324 118.700 0.226 0.000 2.740 57 N HA -0.184 4.561 4.740 0.008 0.000 0.248 57 N C -0.065 175.751 175.510 0.511 0.000 1.062 57 N CA 1.176 54.445 53.050 0.366 0.000 0.704 57 N CB -1.536 37.163 38.487 0.354 0.000 0.968 57 N HN 0.334 nan 8.380 nan 0.000 0.547 58 S N -2.076 113.858 115.700 0.391 0.000 2.629 58 S HA 0.696 5.171 4.470 0.008 0.000 0.236 58 S C 0.215 175.016 174.600 0.335 0.000 1.010 58 S CA 0.187 58.558 58.200 0.284 0.000 0.981 58 S CB 0.873 64.220 63.200 0.244 0.000 0.919 58 S HN 0.904 nan 8.310 nan 0.000 0.514 59 A N 1.422 124.523 122.820 0.468 0.000 2.532 59 A HA 0.714 5.039 4.320 0.008 0.000 0.296 59 A C -0.824 176.933 177.584 0.288 0.000 1.058 59 A CA -0.963 51.297 52.037 0.372 0.000 0.729 59 A CB 0.758 19.863 19.000 0.175 0.000 1.285 59 A HN 0.854 nan 8.150 nan 0.000 0.396 60 I N -0.798 119.923 120.570 0.253 0.000 3.145 60 I HA 0.963 5.138 4.170 0.008 0.000 0.313 60 I C -0.185 175.984 176.117 0.087 0.000 1.122 60 I CA -0.806 60.498 61.300 0.008 0.000 0.987 60 I CB 2.583 40.391 38.000 -0.319 0.000 1.236 60 I HN 0.630 nan 8.210 nan 0.000 0.453 61 T N 1.158 115.757 114.554 0.074 0.000 2.841 61 T HA 0.742 5.097 4.350 0.008 0.000 0.283 61 T C -0.468 174.343 174.700 0.186 0.000 1.000 61 T CA -0.659 61.544 62.100 0.172 0.000 0.977 61 T CB 1.546 70.513 68.868 0.166 0.000 0.979 61 T HN 1.041 nan 8.240 nan 0.000 0.446 62 V N 0.399 120.417 119.914 0.174 0.000 2.735 62 V HA 0.712 4.837 4.120 0.008 0.000 0.310 62 V C -0.754 175.156 176.094 -0.308 0.000 1.061 62 V CA -0.916 61.397 62.300 0.022 0.000 0.913 62 V CB 1.944 33.799 31.823 0.055 0.000 1.005 62 V HN 1.024 nan 8.190 nan 0.000 0.428 63 Q N 2.426 121.955 119.800 -0.452 0.000 2.256 63 Q HA 0.830 5.175 4.340 0.008 0.000 0.257 63 Q C -0.722 175.094 176.000 -0.308 0.000 0.936 63 Q CA -0.135 55.175 55.803 -0.821 0.000 0.903 63 Q CB 1.756 30.058 28.738 -0.725 0.000 1.263 63 Q HN 1.509 nan 8.270 nan 0.000 0.440 64 A N 3.537 126.227 122.820 -0.216 0.000 2.547 64 A HA 0.254 4.579 4.320 0.008 0.000 0.298 64 A C -1.502 176.146 177.584 0.108 0.000 1.062 64 A CA -0.768 51.304 52.037 0.057 0.000 0.748 64 A CB 1.168 20.265 19.000 0.162 0.000 1.288 64 A HN 0.666 nan 8.150 nan 0.000 0.396 65 D N 2.135 122.518 120.400 -0.028 0.000 2.339 65 D HA 0.340 4.985 4.640 0.008 0.000 0.256 65 D C 0.545 176.767 176.300 -0.130 0.000 1.214 65 D CA 0.078 53.876 54.000 -0.338 0.000 0.877 65 D CB 0.653 41.342 40.800 -0.186 0.000 1.111 65 D HN 0.421 nan 8.370 nan 0.000 0.478 66 L N 2.475 123.620 121.223 -0.130 0.000 2.628 66 L HA 0.100 4.445 4.340 0.008 0.000 0.229 66 L C 1.223 178.101 176.870 0.013 0.000 1.137 66 L CA -0.225 54.598 54.840 -0.028 0.000 0.909 66 L CB -0.040 41.993 42.059 -0.042 0.000 1.137 66 L HN 0.264 nan 8.230 nan 0.000 0.470 67 S N 0.667 116.359 115.700 -0.013 0.000 2.573 67 S HA -0.053 4.421 4.470 0.008 0.000 0.277 67 S C 0.757 175.409 174.600 0.087 0.000 1.346 67 S CA -0.358 57.874 58.200 0.052 0.000 1.034 67 S CB 0.444 63.675 63.200 0.052 0.000 0.879 67 S HN 0.309 nan 8.310 nan 0.000 0.528 68 N N 2.667 121.437 118.700 0.118 0.000 3.193 68 N HA 0.179 4.924 4.740 0.008 0.000 0.312 68 N C -0.466 175.107 175.510 0.104 0.000 1.261 68 N CA -0.142 52.989 53.050 0.135 0.000 1.208 68 N CB -0.883 37.689 38.487 0.143 0.000 1.471 68 N HN 0.493 nan 8.380 nan 0.000 0.548 69 V N -2.302 117.664 119.914 0.086 0.000 3.158 69 V HA 0.919 5.044 4.120 0.008 0.000 0.311 69 V C 0.037 176.165 176.094 0.057 0.000 1.181 69 V CA -1.480 60.861 62.300 0.068 0.000 1.054 69 V CB 1.039 32.899 31.823 0.063 0.000 1.085 69 V HN 0.176 nan 8.190 nan 0.000 0.446 70 A N 1.085 123.933 122.820 0.047 0.000 2.316 70 A HA 0.863 5.188 4.320 0.008 0.000 0.284 70 A C 0.370 177.976 177.584 0.036 0.000 1.115 70 A CA 0.298 52.358 52.037 0.037 0.000 0.812 70 A CB 0.455 19.474 19.000 0.032 0.000 1.064 70 A HN 1.747 nan 8.150 nan 0.000 0.489 71 T N -1.418 113.154 114.554 0.030 0.000 2.907 71 T HA 0.769 5.123 4.350 0.008 0.000 0.290 71 T C -0.033 174.681 174.700 0.024 0.000 1.066 71 T CA -0.131 61.987 62.100 0.031 0.000 1.012 71 T CB 1.387 70.275 68.868 0.033 0.000 1.184 71 T HN 1.570 nan 8.240 nan 0.000 0.522 72 A N 1.694 124.528 122.820 0.024 0.000 2.371 72 A HA 0.673 4.998 4.320 0.008 0.000 0.257 72 A C -1.568 176.025 177.584 0.015 0.000 1.089 72 A CA -1.194 50.854 52.037 0.019 0.000 0.794 72 A CB -0.980 18.031 19.000 0.019 0.000 1.029 72 A HN 0.790 nan 8.150 nan 0.000 0.488 73 P HA -0.029 nan 4.420 nan 0.000 0.259 73 P C 1.571 178.876 177.300 0.008 0.000 1.353 73 P CA 1.033 64.138 63.100 0.008 0.000 0.727 73 P CB -0.218 31.486 31.700 0.007 0.000 1.300 74 V N -2.724 117.194 119.914 0.007 0.000 2.267 74 V HA -0.056 4.069 4.120 0.008 0.000 0.228 74 V C 1.150 177.249 176.094 0.009 0.000 1.040 74 V CA 1.966 64.270 62.300 0.007 0.000 1.010 74 V CB -1.796 30.030 31.823 0.005 0.000 0.649 74 V HN 0.360 nan 8.190 nan 0.000 0.464 75 S N 0.069 115.774 115.700 0.008 0.000 2.484 75 S HA 0.567 5.042 4.470 0.008 0.000 0.242 75 S C 1.001 175.606 174.600 0.009 0.000 1.158 75 S CA 0.078 58.283 58.200 0.008 0.000 1.162 75 S CB 0.339 63.543 63.200 0.007 0.000 0.850 75 S HN 0.905 nan 8.310 nan 0.000 0.477 76 G N 1.313 110.120 108.800 0.010 0.000 2.524 76 G HA2 0.533 4.497 3.960 0.008 0.000 0.210 76 G HA3 0.533 4.497 3.960 0.008 0.000 0.210 76 G C 0.500 175.407 174.900 0.012 0.000 1.187 76 G CA 0.382 45.488 45.100 0.011 0.000 0.825 76 G HN 0.743 nan 8.290 nan 0.000 0.558 80 S N 1.381 117.097 115.700 0.028 0.000 3.420 80 S HA 0.487 4.962 4.470 0.008 0.000 0.226 80 S C 0.672 175.286 174.600 0.023 0.000 0.972 80 S CA 0.942 59.158 58.200 0.027 0.000 1.178 80 S CB -0.661 62.555 63.200 0.026 0.000 1.260 80 S HN 1.372 nan 8.310 nan 0.000 0.469 81 A N 1.021 123.854 122.820 0.022 0.000 2.539 81 A HA 0.892 5.217 4.320 0.008 0.000 0.272 81 A C -1.693 175.902 177.584 0.017 0.000 1.286 81 A CA -2.060 49.987 52.037 0.018 0.000 0.792 81 A CB -0.322 18.688 19.000 0.015 0.000 1.355 81 A HN 0.274 nan 8.150 nan 0.000 0.472 82 P HA -0.224 nan 4.420 nan 0.000 0.239 82 P C 0.427 177.736 177.300 0.014 0.000 0.760 82 P CA 1.900 65.007 63.100 0.013 0.000 1.081 82 P CB -0.499 31.207 31.700 0.010 0.000 0.756 83 V N 1.085 121.007 119.914 0.013 0.000 2.434 83 V HA 0.025 4.150 4.120 0.008 0.000 0.281 83 V C 1.268 177.369 176.094 0.012 0.000 1.005 83 V CA 0.667 62.972 62.300 0.008 0.000 1.089 83 V CB -0.782 31.042 31.823 0.003 0.000 0.978 83 V HN 0.396 nan 8.190 nan 0.000 0.474 84 T N 2.745 117.306 114.554 0.012 0.000 2.788 84 T HA 0.282 4.637 4.350 0.008 0.000 0.287 84 T C 1.022 175.725 174.700 0.006 0.000 1.007 84 T CA -0.504 61.606 62.100 0.017 0.000 1.005 84 T CB 1.034 69.912 68.868 0.018 0.000 1.012 84 T HN 0.331 nan 8.240 nan 0.000 0.530 85 L N 0.586 121.827 121.223 0.030 0.000 2.083 85 L HA 0.100 4.445 4.340 0.008 0.000 0.209 85 L C 2.081 178.932 176.870 -0.032 0.000 1.083 85 L CA 1.568 56.442 54.840 0.058 0.000 0.752 85 L CB -1.419 40.755 42.059 0.191 0.000 0.899 85 L HN 0.800 nan 8.230 nan 0.000 0.433 86 F N 0.147 119.841 119.950 -0.426 0.000 2.095 86 F HA -0.233 4.299 4.527 0.008 0.000 0.298 86 F C 2.265 177.904 175.800 -0.268 0.000 1.104 86 F CA 2.260 59.845 58.000 -0.693 0.000 1.232 86 F CB -0.924 37.452 39.000 -1.040 0.000 0.987 86 F HN 0.093 nan 8.300 nan 0.000 0.475 87 T N 1.246 115.627 114.554 -0.288 0.000 2.635 87 T HA -0.227 4.128 4.350 0.008 0.000 0.267 87 T C 2.081 176.638 174.700 -0.238 0.000 1.040 87 T CA 1.907 63.840 62.100 -0.279 0.000 1.156 87 T CB -0.360 68.455 68.868 -0.088 0.000 0.863 87 T HN 0.280 nan 8.240 nan 0.000 0.430 88 R N 0.089 120.507 120.500 -0.137 0.000 2.091 88 R HA -0.075 4.269 4.340 0.008 0.000 0.238 88 R C 2.810 179.057 176.300 -0.088 0.000 1.136 88 R CA 1.439 57.492 56.100 -0.078 0.000 0.959 88 R CB -0.933 29.351 30.300 -0.026 0.000 0.856 88 R HN 0.404 nan 8.270 nan 0.000 0.437 89 C N 0.086 119.315 119.300 -0.117 0.000 2.432 89 C HA -0.064 4.401 4.460 0.008 0.000 0.277 89 C C 2.975 177.877 174.990 -0.148 0.000 1.249 89 C CA 0.776 59.742 59.018 -0.086 0.000 1.725 89 C CB -0.984 26.762 27.740 0.011 0.000 2.028 89 C HN 0.594 nan 8.230 nan 0.000 0.477 90 A N 0.394 123.012 122.820 -0.337 0.000 1.940 90 A HA -0.226 4.099 4.320 0.008 0.000 0.219 90 A C 1.979 179.475 177.584 -0.147 0.000 1.176 90 A CA 1.768 53.616 52.037 -0.315 0.000 0.631 90 A CB -0.577 18.101 19.000 -0.538 0.000 0.814 90 A HN 0.735 nan 8.150 nan 0.000 0.446 91 E N -0.407 119.718 120.200 -0.126 0.000 2.274 91 E HA -0.039 4.316 4.350 0.008 0.000 0.194 91 E C 1.844 178.444 176.600 0.001 0.000 0.996 91 E CA 0.333 56.701 56.400 -0.053 0.000 0.840 91 E CB -0.138 29.532 29.700 -0.051 0.000 0.772 91 E HN 0.566 nan 8.360 nan 0.000 0.491 92 L N 0.374 121.602 121.223 0.009 0.000 2.027 92 L HA -0.156 4.189 4.340 0.008 0.000 0.206 92 L C 2.406 179.339 176.870 0.104 0.000 1.074 92 L CA 1.067 55.944 54.840 0.062 0.000 0.745 92 L CB -0.417 41.677 42.059 0.058 0.000 0.898 92 L HN 0.107 nan 8.230 nan 0.000 0.433 93 V N 0.148 120.123 119.914 0.101 0.000 2.295 93 V HA -0.262 3.863 4.120 0.008 0.000 0.246 93 V C 2.794 179.025 176.094 0.230 0.000 1.049 93 V CA 1.630 64.037 62.300 0.179 0.000 1.024 93 V CB -0.917 30.996 31.823 0.149 0.000 0.648 93 V HN 0.482 nan 8.190 nan 0.000 0.447 94 A N 0.263 123.158 122.820 0.125 0.000 1.917 94 A HA -0.236 4.089 4.320 0.008 0.000 0.219 94 A C 2.431 180.113 177.584 0.164 0.000 1.182 94 A CA 2.359 54.468 52.037 0.121 0.000 0.633 94 A CB -0.873 18.143 19.000 0.026 0.000 0.819 94 A HN 0.624 nan 8.150 nan 0.000 0.448 95 A N -1.222 121.672 122.820 0.124 0.000 1.978 95 A HA -0.184 4.141 4.320 0.008 0.000 0.220 95 A C 2.275 179.939 177.584 0.132 0.000 1.170 95 A CA 1.767 53.863 52.037 0.098 0.000 0.636 95 A CB -1.190 17.852 19.000 0.070 0.000 0.810 95 A HN 0.639 nan 8.150 nan 0.000 0.448 96 C N -2.568 116.860 119.300 0.213 0.000 2.466 96 C HA -0.018 4.447 4.460 0.008 0.000 0.278 96 C C 2.450 177.562 174.990 0.203 0.000 1.288 96 C CA 0.799 59.980 59.018 0.271 0.000 1.722 96 C CB -1.578 26.314 27.740 0.253 0.000 2.017 96 C HN 0.712 nan 8.230 nan 0.000 0.488 97 Y N 1.224 121.608 120.300 0.141 0.000 2.200 97 Y HA -0.166 4.390 4.550 0.010 0.000 0.290 97 Y C 2.837 178.779 175.900 0.069 0.000 1.137 97 Y CA 1.964 60.126 58.100 0.102 0.000 1.163 97 Y CB -1.028 37.462 38.460 0.050 0.000 0.988 97 Y HN 0.241 nan 8.280 nan 0.000 0.518 98 T N -1.487 113.180 114.554 0.190 0.000 2.684 98 T HA -0.285 4.070 4.350 0.008 0.000 0.267 98 T C 1.557 176.259 174.700 0.004 0.000 1.036 98 T CA 2.190 64.337 62.100 0.080 0.000 1.148 98 T CB -0.440 68.463 68.868 0.057 0.000 0.863 98 T HN 0.467 nan 8.240 nan 0.000 0.436 99 H N -1.533 117.456 119.070 -0.135 0.000 2.384 99 H HA 0.063 4.623 4.556 0.007 0.000 0.300 99 H C 1.361 176.469 175.328 -0.366 0.000 1.057 99 H CA 1.166 56.985 56.048 -0.381 0.000 1.370 99 H CB 0.223 29.534 29.762 -0.751 0.000 1.417 99 H HN 0.328 nan 8.280 nan 0.000 0.527 100 W N -0.933 120.421 121.300 0.090 0.000 2.725 100 W HA 0.368 5.037 4.660 0.015 0.000 0.336 100 W C 1.030 177.523 176.519 -0.044 0.000 1.012 100 W CA 0.762 58.120 57.345 0.021 0.000 1.566 100 W CB 0.390 29.881 29.460 0.052 0.000 1.068 100 W HN 0.450 nan 8.180 nan 0.000 0.546 101 G N 2.396 111.274 108.800 0.131 0.000 2.148 101 G HA2 -0.298 3.667 3.960 0.008 0.000 0.254 101 G HA3 -0.298 3.667 3.960 0.008 0.000 0.254 101 G C 0.238 175.071 174.900 -0.112 0.000 0.981 101 G CA 0.686 45.830 45.100 0.073 0.000 0.670 101 G HN 0.353 nan 8.290 nan 0.000 0.528 102 R N -2.416 117.857 120.500 -0.378 0.000 2.712 102 R HA 0.702 5.047 4.340 0.008 0.000 0.272 102 R C -1.577 174.295 176.300 -0.713 0.000 1.032 102 R CA -0.484 55.211 56.100 -0.675 0.000 0.874 102 R CB 0.996 31.170 30.300 -0.210 0.000 1.256 102 R HN 0.644 nan 8.270 nan 0.000 0.468 103 C N 1.769 120.734 119.300 -0.557 0.000 2.892 103 C HA 0.372 4.837 4.460 0.008 0.000 0.360 103 C C -0.137 174.923 174.990 0.115 0.000 1.054 103 C CA -0.414 58.529 59.018 -0.125 0.000 1.326 103 C CB 0.766 28.490 27.740 -0.027 0.000 1.806 103 C HN 0.954 nan 8.230 nan 0.000 0.490 104 D N 1.979 122.519 120.400 0.234 0.000 2.324 104 D HA 0.138 4.783 4.640 0.008 0.000 0.212 104 D C 0.252 176.882 176.300 0.550 0.000 0.984 104 D CA 0.903 55.097 54.000 0.323 0.000 0.885 104 D CB 0.925 41.782 40.800 0.094 0.000 0.996 104 D HN 0.363 nan 8.370 nan 0.000 0.505 105 V N 1.806 121.981 119.914 0.434 0.000 2.638 105 V HA 0.310 4.435 4.120 0.008 0.000 0.306 105 V C -1.032 175.170 176.094 0.181 0.000 1.052 105 V CA -0.897 61.542 62.300 0.232 0.000 0.885 105 V CB 2.842 34.655 31.823 -0.015 0.000 0.999 105 V HN -0.041 nan 8.190 nan 0.000 0.424 106 L N 6.280 127.463 121.223 -0.066 0.000 2.341 106 L HA 0.805 5.150 4.340 0.008 0.000 0.278 106 L C -0.855 175.935 176.870 -0.134 0.000 1.005 106 L CA -0.137 54.638 54.840 -0.109 0.000 0.818 106 L CB 1.979 43.854 42.059 -0.308 0.000 1.259 106 L HN 0.410 nan 8.230 nan 0.000 0.418 107 V N 5.127 124.997 119.914 -0.073 0.000 2.349 107 V HA 0.439 4.564 4.120 0.008 0.000 0.284 107 V C -0.325 175.738 176.094 -0.051 0.000 1.014 107 V CA -0.724 61.535 62.300 -0.069 0.000 0.826 107 V CB 1.229 33.020 31.823 -0.053 0.000 1.009 107 V HN 0.726 nan 8.190 nan 0.000 0.431 108 N N 3.922 122.583 118.700 -0.065 0.000 2.508 108 N HA 0.104 4.849 4.740 0.008 0.000 0.253 108 N C 0.697 176.187 175.510 -0.034 0.000 1.145 108 N CA 0.156 53.173 53.050 -0.054 0.000 0.973 108 N CB 0.863 39.313 38.487 -0.062 0.000 1.305 108 N HN 0.784 nan 8.380 nan 0.000 0.506 109 N N 1.225 119.917 118.700 -0.014 0.000 2.460 109 N HA 0.071 4.816 4.740 0.008 0.000 0.193 109 N C 0.092 175.623 175.510 0.034 0.000 1.080 109 N CA -0.206 52.849 53.050 0.009 0.000 0.869 109 N CB 0.346 38.847 38.487 0.023 0.000 1.201 109 N HN 0.375 nan 8.380 nan 0.000 0.457 110 A N 0.301 123.145 122.820 0.040 0.000 2.511 110 A HA 0.455 4.779 4.320 0.008 0.000 0.242 110 A C -0.045 177.581 177.584 0.070 0.000 1.069 110 A CA 0.325 52.411 52.037 0.081 0.000 0.763 110 A CB -0.046 19.002 19.000 0.080 0.000 1.001 110 A HN 0.296 nan 8.150 nan 0.000 0.498 111 S N 1.513 117.280 115.700 0.111 0.000 2.584 111 S HA 0.470 4.945 4.470 0.008 0.000 0.282 111 S C -0.478 174.231 174.600 0.182 0.000 1.138 111 S CA -0.056 58.218 58.200 0.124 0.000 0.987 111 S CB 0.315 63.585 63.200 0.118 0.000 1.137 111 S HN 1.717 nan 8.310 nan 0.000 0.457 112 S N 3.652 119.461 115.700 0.181 0.000 2.586 112 S HA 0.812 5.287 4.470 0.008 0.000 0.274 112 S C -0.695 174.020 174.600 0.191 0.000 1.281 112 S CA -0.589 57.738 58.200 0.212 0.000 1.035 112 S CB 0.965 64.298 63.200 0.222 0.000 0.962 112 S HN 1.102 nan 8.310 nan 0.000 0.512 113 F N 3.436 123.372 119.950 -0.023 0.000 2.831 113 F HA 0.585 5.118 4.527 0.009 0.000 0.346 113 F C -1.765 174.059 175.800 0.039 0.000 1.224 113 F CA -0.775 57.151 58.000 -0.124 0.000 1.048 113 F CB 0.774 39.668 39.000 -0.177 0.000 1.339 113 F HN 0.809 nan 8.300 nan 0.000 0.514 114 Y N 3.219 123.325 120.300 -0.323 0.000 2.662 114 Y HA 0.723 5.278 4.550 0.008 0.000 0.334 114 Y C -3.330 172.193 175.900 -0.629 0.000 1.185 114 Y CA -3.242 54.609 58.100 -0.415 0.000 1.074 114 Y CB 0.313 38.654 38.460 -0.199 0.000 1.330 114 Y HN 0.259 nan 8.280 nan 0.000 0.458 115 P HA 0.215 nan 4.420 nan 0.000 0.268 115 P C -0.318 176.795 177.300 -0.311 0.000 1.204 115 P CA 0.036 62.612 63.100 -0.872 0.000 0.768 115 P CB 0.685 32.006 31.700 -0.632 0.000 0.842 116 T N 0.198 114.591 114.554 -0.268 0.000 3.317 116 T HA 0.439 4.794 4.350 0.008 0.000 0.361 116 T C -2.733 171.923 174.700 -0.073 0.000 1.499 116 T CA -2.393 59.653 62.100 -0.090 0.000 1.529 116 T CB -0.172 68.684 68.868 -0.021 0.000 0.997 116 T HN 0.061 nan 8.240 nan 0.000 0.624 117 P HA 0.268 nan 4.420 nan 0.000 0.268 117 P C 0.770 178.063 177.300 -0.013 0.000 1.205 117 P CA -0.563 62.510 63.100 -0.045 0.000 0.771 117 P CB 0.832 32.504 31.700 -0.046 0.000 0.858 118 L N 1.438 122.662 121.223 0.001 0.000 2.418 118 L HA 0.110 4.455 4.340 0.008 0.000 0.218 118 L C 0.699 177.573 176.870 0.007 0.000 1.125 118 L CA 0.630 55.476 54.840 0.010 0.000 0.835 118 L CB -0.240 41.829 42.059 0.017 0.000 0.953 118 L HN 0.296 nan 8.230 nan 0.000 0.454 119 L N 0.203 121.429 121.223 0.004 0.000 2.343 119 L HA 0.269 4.614 4.340 0.008 0.000 0.278 119 L C 1.031 177.900 176.870 -0.001 0.000 0.996 119 L CA -0.668 54.174 54.840 0.004 0.000 0.831 119 L CB 1.860 43.923 42.059 0.007 0.000 1.232 119 L HN 0.061 nan 8.230 nan 0.000 0.413 120 R N 2.930 123.430 120.500 -0.001 0.000 2.113 120 R HA -0.090 4.255 4.340 0.008 0.000 0.231 120 R C 0.421 176.719 176.300 -0.003 0.000 1.129 120 R CA 0.850 56.948 56.100 -0.003 0.000 0.915 120 R CB -0.585 29.714 30.300 -0.002 0.000 0.837 120 R HN 0.648 nan 8.270 nan 0.000 0.430 133 R N 0.829 121.333 120.500 0.006 0.000 2.090 133 R HA 0.102 4.447 4.340 0.008 0.000 0.219 133 R C 2.167 178.476 176.300 0.014 0.000 1.100 133 R CA 1.783 57.889 56.100 0.009 0.000 0.991 133 R CB 0.010 30.314 30.300 0.008 0.000 0.893 133 R HN 0.343 nan 8.270 nan 0.000 0.443 134 E N 1.041 121.249 120.200 0.015 0.000 2.285 134 E HA 0.038 4.393 4.350 0.008 0.000 0.194 134 E C 1.790 178.407 176.600 0.028 0.000 0.997 134 E CA 0.865 57.278 56.400 0.022 0.000 0.845 134 E CB -0.166 29.546 29.700 0.021 0.000 0.782 134 E HN 0.215 nan 8.360 nan 0.000 0.491 135 A N 2.884 125.715 122.820 0.019 0.000 1.915 135 A HA -0.311 4.014 4.320 0.008 0.000 0.220 135 A C 2.401 180.014 177.584 0.049 0.000 1.198 135 A CA 2.873 54.923 52.037 0.021 0.000 0.647 135 A CB -0.844 18.159 19.000 0.006 0.000 0.825 135 A HN 0.525 nan 8.150 nan 0.000 0.456 136 M N -1.240 118.388 119.600 0.046 0.000 2.200 136 M HA -0.044 4.440 4.480 0.008 0.000 0.265 136 M C 1.531 177.872 176.300 0.069 0.000 1.066 136 M CA 2.009 57.343 55.300 0.058 0.000 1.127 136 M CB -1.503 31.122 32.600 0.041 0.000 1.379 136 M HN 0.496 nan 8.290 nan 0.000 0.420 137 E N 1.673 121.907 120.200 0.056 0.000 2.007 137 E HA -0.160 4.195 4.350 0.008 0.000 0.194 137 E C 2.223 178.872 176.600 0.082 0.000 0.999 137 E CA 2.357 58.792 56.400 0.058 0.000 0.811 137 E CB -0.319 29.407 29.700 0.044 0.000 0.762 137 E HN 0.757 nan 8.360 nan 0.000 0.450 138 T N -0.795 113.809 114.554 0.083 0.000 2.904 138 T HA 0.046 4.401 4.350 0.008 0.000 0.267 138 T C 2.048 176.847 174.700 0.164 0.000 1.059 138 T CA 0.880 63.043 62.100 0.106 0.000 1.137 138 T CB -0.132 68.786 68.868 0.082 0.000 0.879 138 T HN 0.167 nan 8.240 nan 0.000 0.467 139 A N 1.857 124.790 122.820 0.187 0.000 1.877 139 A HA -0.054 4.271 4.320 0.008 0.000 0.216 139 A C 2.642 180.358 177.584 0.220 0.000 1.186 139 A CA 2.193 54.407 52.037 0.295 0.000 0.620 139 A CB -1.588 17.590 19.000 0.298 0.000 0.822 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 T N 0.140 114.805 114.554 0.184 0.000 2.759 140 T HA -0.045 4.310 4.350 0.008 0.000 0.269 140 T C 2.122 176.961 174.700 0.233 0.000 1.042 140 T CA 1.694 63.924 62.100 0.217 0.000 1.140 140 T CB -0.357 68.596 68.868 0.142 0.000 0.864 140 T HN 0.598 nan 8.240 nan 0.000 0.455 141 A N 0.955 123.877 122.820 0.170 0.000 1.930 141 A HA -0.019 4.306 4.320 0.008 0.000 0.215 141 A C 2.095 179.778 177.584 0.165 0.000 1.176 141 A CA 1.600 53.729 52.037 0.153 0.000 0.632 141 A CB -0.520 18.549 19.000 0.115 0.000 0.819 141 A HN 0.444 nan 8.150 nan 0.000 0.445 142 D N 0.023 120.528 120.400 0.174 0.000 2.091 142 D HA -0.076 4.569 4.640 0.008 0.000 0.199 142 D C 1.889 178.265 176.300 0.127 0.000 0.980 142 D CA 1.238 55.341 54.000 0.171 0.000 0.831 142 D CB -0.197 40.758 40.800 0.260 0.000 0.987 142 D HN 0.354 nan 8.370 nan 0.000 0.460 143 L N -0.792 120.480 121.223 0.082 0.000 2.017 143 L HA -0.098 4.246 4.340 0.008 0.000 0.208 143 L C 2.350 179.172 176.870 -0.080 0.000 1.073 143 L CA 0.790 55.598 54.840 -0.053 0.000 0.745 143 L CB -0.458 41.501 42.059 -0.168 0.000 0.894 143 L HN 0.047 nan 8.230 nan 0.000 0.432 144 F N 0.150 120.104 119.950 0.006 0.000 2.259 144 F HA -0.043 4.489 4.527 0.008 0.000 0.298 144 F C 2.363 178.164 175.800 0.002 0.000 1.088 144 F CA 1.167 59.162 58.000 -0.009 0.000 1.358 144 F CB -0.840 38.153 39.000 -0.012 0.000 1.040 144 F HN -0.011 nan 8.300 nan 0.000 0.505 145 G N -0.255 108.664 108.800 0.200 0.000 2.484 145 G HA2 -0.291 3.674 3.960 0.008 0.000 0.215 145 G HA3 -0.291 3.674 3.960 0.008 0.000 0.215 145 G C 1.841 176.794 174.900 0.088 0.000 1.219 145 G CA 1.271 46.457 45.100 0.143 0.000 0.791 145 G HN 0.411 nan 8.290 nan 0.000 0.550 146 S N 0.932 116.670 115.700 0.064 0.000 2.359 146 S HA -0.154 4.321 4.470 0.008 0.000 0.224 146 S C 2.030 176.638 174.600 0.012 0.000 1.035 146 S CA 1.635 59.859 58.200 0.039 0.000 1.018 146 S CB -0.461 62.778 63.200 0.065 0.000 0.876 146 S HN 0.385 nan 8.310 nan 0.000 0.448 147 N N 1.366 120.056 118.700 -0.017 0.000 2.416 147 N HA 0.277 5.022 4.740 0.008 0.000 0.177 147 N C 1.412 176.877 175.510 -0.075 0.000 1.036 147 N CA 1.127 54.132 53.050 -0.075 0.000 0.901 147 N CB 0.165 38.547 38.487 -0.175 0.000 0.976 147 N HN 0.652 nan 8.380 nan 0.000 0.444 148 A N 0.023 122.831 122.820 -0.021 0.000 1.786 148 A HA 0.207 4.532 4.320 0.008 0.000 0.208 148 A C 1.680 179.278 177.584 0.024 0.000 1.787 148 A CA -0.144 51.899 52.037 0.010 0.000 1.125 148 A CB 0.031 19.071 19.000 0.066 0.000 1.082 148 A HN -0.057 nan 8.150 nan 0.000 0.534 149 I N 1.347 121.949 120.570 0.054 0.000 2.142 149 I HA -0.165 4.010 4.170 0.008 0.000 0.240 149 I C 2.914 179.028 176.117 -0.005 0.000 1.078 149 I CA 1.878 63.163 61.300 -0.026 0.000 1.343 149 I CB -1.749 36.286 38.000 0.059 0.000 1.046 149 I HN 0.352 nan 8.210 nan 0.000 0.405 150 A N 1.639 124.524 122.820 0.109 0.000 1.877 150 A HA -0.114 4.211 4.320 0.008 0.000 0.216 150 A C 0.259 177.897 177.584 0.090 0.000 1.186 150 A CA 1.651 53.784 52.037 0.159 0.000 0.620 150 A CB -2.073 16.984 19.000 0.095 0.000 0.822 150 A HN 0.275 nan 8.150 nan 0.000 0.443 151 P HA -0.237 nan 4.420 nan 0.000 0.216 151 P C 1.473 178.777 177.300 0.006 0.000 1.154 151 P CA 1.649 64.749 63.100 0.000 0.000 0.865 151 P CB -0.219 31.472 31.700 -0.014 0.000 0.789 152 Y N -0.858 119.360 120.300 -0.137 0.000 2.163 152 Y HA -0.199 4.356 4.550 0.008 0.000 0.288 152 Y C 2.026 177.868 175.900 -0.097 0.000 1.136 152 Y CA 1.558 59.541 58.100 -0.194 0.000 1.147 152 Y CB -0.977 37.267 38.460 -0.360 0.000 0.987 152 Y HN -0.199 nan 8.280 nan 0.000 0.509 153 F N -0.034 119.948 119.950 0.054 0.000 2.186 153 F HA -0.153 4.379 4.527 0.008 0.000 0.299 153 F C 2.221 177.991 175.800 -0.051 0.000 1.090 153 F CA 1.089 59.114 58.000 0.043 0.000 1.307 153 F CB -1.121 38.039 39.000 0.266 0.000 1.019 153 F HN 0.074 nan 8.300 nan 0.000 0.489 154 L N -0.476 120.822 121.223 0.125 0.000 2.046 154 L HA -0.236 4.109 4.340 0.008 0.000 0.208 154 L C 2.415 179.297 176.870 0.021 0.000 1.077 154 L CA 1.255 56.127 54.840 0.054 0.000 0.747 154 L CB -0.609 41.464 42.059 0.023 0.000 0.896 154 L HN 0.097 nan 8.230 nan 0.000 0.432 155 I N -0.544 119.986 120.570 -0.067 0.000 2.226 155 I HA -0.308 3.867 4.170 0.008 0.000 0.245 155 I C 2.679 178.715 176.117 -0.136 0.000 1.100 155 I CA 1.243 62.475 61.300 -0.114 0.000 1.374 155 I CB -0.307 37.596 38.000 -0.161 0.000 1.057 155 I HN 0.252 nan 8.210 nan 0.000 0.413 156 K N 1.135 121.376 120.400 -0.264 0.000 2.009 156 K HA -0.222 4.102 4.320 0.008 0.000 0.210 156 K C 2.249 178.590 176.600 -0.432 0.000 1.049 156 K CA 1.729 57.783 56.287 -0.389 0.000 0.929 156 K CB -0.162 32.175 32.500 -0.272 0.000 0.714 156 K HN 0.291 nan 8.250 nan 0.000 0.440 157 A N 0.901 123.644 122.820 -0.129 0.000 1.883 157 A HA -0.216 4.109 4.320 0.008 0.000 0.217 157 A C 2.019 179.591 177.584 -0.020 0.000 1.186 157 A CA 1.618 53.620 52.037 -0.059 0.000 0.624 157 A CB -0.966 18.008 19.000 -0.043 0.000 0.822 157 A HN 0.483 nan 8.150 nan 0.000 0.444 158 F N 0.876 120.771 119.950 -0.092 0.000 2.087 158 F HA -0.256 4.275 4.527 0.006 0.000 0.299 158 F C 2.568 178.309 175.800 -0.097 0.000 1.100 158 F CA 1.821 59.798 58.000 -0.038 0.000 1.226 158 F CB -0.397 38.585 39.000 -0.029 0.000 0.983 158 F HN 0.258 nan 8.300 nan 0.000 0.479 159 A N -1.010 121.859 122.820 0.082 0.000 1.930 159 A HA -0.174 4.151 4.320 0.008 0.000 0.217 159 A C 1.924 179.482 177.584 -0.043 0.000 1.175 159 A CA 1.758 53.786 52.037 -0.015 0.000 0.627 159 A CB -1.345 17.621 19.000 -0.057 0.000 0.815 159 A HN 0.676 nan 8.150 nan 0.000 0.443 160 H N -0.982 118.066 119.070 -0.036 0.000 2.321 160 H HA -0.086 4.475 4.556 0.008 0.000 0.300 160 H C 2.402 177.646 175.328 -0.139 0.000 1.087 160 H CA 1.028 57.037 56.048 -0.064 0.000 1.319 160 H CB 0.074 29.818 29.762 -0.031 0.000 1.379 160 H HN 0.217 nan 8.280 nan 0.000 0.501 161 R N 0.624 121.060 120.500 -0.105 0.000 2.081 161 R HA -0.098 4.247 4.340 0.008 0.000 0.235 161 R C 2.459 178.632 176.300 -0.212 0.000 1.131 161 R CA 0.712 56.627 56.100 -0.309 0.000 0.960 161 R CB -0.955 28.949 30.300 -0.660 0.000 0.856 161 R HN 0.233 nan 8.270 nan 0.000 0.436 162 V N 1.278 121.050 119.914 -0.237 0.000 2.295 162 V HA -0.216 3.909 4.120 0.008 0.000 0.246 162 V C 2.528 178.552 176.094 -0.118 0.000 1.049 162 V CA 1.915 64.056 62.300 -0.263 0.000 1.024 162 V CB -0.968 30.507 31.823 -0.579 0.000 0.648 162 V HN 0.331 nan 8.190 nan 0.000 0.447 163 A N 0.484 123.257 122.820 -0.078 0.000 1.940 163 A HA -0.119 4.205 4.320 0.008 0.000 0.219 163 A C 2.307 179.884 177.584 -0.012 0.000 1.176 163 A CA 1.940 53.965 52.037 -0.019 0.000 0.631 163 A CB -1.072 17.942 19.000 0.023 0.000 0.814 163 A HN 0.573 nan 8.150 nan 0.000 0.446 164 G N -1.260 107.521 108.800 -0.031 0.000 2.650 164 G HA2 0.198 4.163 3.960 0.008 0.000 0.214 164 G HA3 0.198 4.163 3.960 0.008 0.000 0.214 164 G C 0.608 175.498 174.900 -0.016 0.000 1.136 164 G CA 0.899 45.978 45.100 -0.035 0.000 0.789 164 G HN 0.423 nan 8.290 nan 0.000 0.536 165 T N 2.734 117.293 114.554 0.008 0.000 2.832 165 T HA 0.408 4.763 4.350 0.008 0.000 0.296 165 T C -2.521 172.227 174.700 0.080 0.000 0.968 165 T CA -1.071 61.067 62.100 0.063 0.000 1.107 165 T CB 1.840 70.785 68.868 0.127 0.000 0.916 165 T HN -0.098 nan 8.240 nan 0.000 0.517 166 P HA 0.192 nan 4.420 nan 0.000 0.268 166 P C 0.621 177.999 177.300 0.130 0.000 1.204 166 P CA -0.211 62.957 63.100 0.113 0.000 0.768 166 P CB 0.403 32.195 31.700 0.153 0.000 0.842 167 A N 5.487 128.359 122.820 0.088 0.000 1.903 167 A HA -0.283 4.042 4.320 0.008 0.000 0.219 167 A C 1.920 179.537 177.584 0.054 0.000 1.191 167 A CA 2.268 54.350 52.037 0.074 0.000 0.638 167 A CB -1.227 17.803 19.000 0.050 0.000 0.823 167 A HN 0.686 nan 8.150 nan 0.000 0.451 168 K N -1.042 119.366 120.400 0.012 0.000 2.360 168 K HA -0.210 4.115 4.320 0.008 0.000 0.201 168 K C 0.872 177.341 176.600 -0.217 0.000 1.046 168 K CA 2.028 58.247 56.287 -0.114 0.000 0.940 168 K CB -0.392 32.004 32.500 -0.174 0.000 0.748 168 K HN 0.685 nan 8.250 nan 0.000 0.465 169 H N -0.212 118.887 119.070 0.048 0.000 2.672 169 H HA 0.282 4.843 4.556 0.008 0.000 0.277 169 H C -0.186 175.190 175.328 0.079 0.000 1.074 169 H CA -0.560 55.519 56.048 0.053 0.000 1.173 169 H CB 0.614 30.407 29.762 0.052 0.000 1.558 169 H HN 0.049 nan 8.280 nan 0.000 0.539 170 R N 0.287 120.895 120.500 0.180 0.000 2.531 170 R HA 0.301 4.646 4.340 0.008 0.000 0.273 170 R C 0.762 177.123 176.300 0.101 0.000 1.070 170 R CA -0.225 56.012 56.100 0.229 0.000 1.112 170 R CB 0.809 31.284 30.300 0.292 0.000 1.049 170 R HN 0.212 nan 8.270 nan 0.000 0.508 171 G N -0.540 108.241 108.800 -0.031 0.000 2.684 171 G HA2 0.080 4.044 3.960 0.008 0.000 0.255 171 G HA3 0.080 4.044 3.960 0.008 0.000 0.255 171 G C 0.584 175.295 174.900 -0.315 0.000 1.219 171 G CA -0.206 44.693 45.100 -0.336 0.000 0.901 171 G HN 0.676 nan 8.290 nan 0.000 0.548 172 T N -3.089 111.300 114.554 -0.274 0.000 3.040 172 T HA 0.209 4.564 4.350 0.008 0.000 0.266 172 T C 0.540 175.165 174.700 -0.126 0.000 1.005 172 T CA -0.270 61.747 62.100 -0.139 0.000 0.906 172 T CB 0.236 69.055 68.868 -0.082 0.000 1.082 172 T HN 0.358 nan 8.240 nan 0.000 0.531 173 N N 0.787 119.355 118.700 -0.221 0.000 2.687 173 N HA 0.248 4.993 4.740 0.008 0.000 0.275 173 N C -1.827 173.650 175.510 -0.056 0.000 1.789 173 N CA -0.604 52.389 53.050 -0.094 0.000 0.806 173 N CB 0.052 38.504 38.487 -0.058 0.000 1.256 173 N HN 0.241 nan 8.380 nan 0.000 0.500 174 Y N 0.409 120.779 120.300 0.116 0.000 2.436 174 Y HA 0.361 4.918 4.550 0.011 0.000 0.336 174 Y C 0.899 176.874 175.900 0.126 0.000 1.049 174 Y CA 0.009 58.228 58.100 0.198 0.000 1.294 174 Y CB 1.040 39.651 38.460 0.251 0.000 1.179 174 Y HN 0.131 nan 8.280 nan 0.000 0.520 175 S N 4.733 120.587 115.700 0.257 0.000 2.575 175 S HA 0.681 5.156 4.470 0.008 0.000 0.278 175 S C -1.143 173.395 174.600 -0.105 0.000 1.139 175 S CA -0.655 57.575 58.200 0.051 0.000 0.954 175 S CB 0.369 63.578 63.200 0.015 0.000 1.054 175 S HN 0.531 nan 8.310 nan 0.000 0.483 176 I N 5.207 125.664 120.570 -0.189 0.000 2.378 176 I HA 0.480 4.654 4.170 0.008 0.000 0.291 176 I C -0.730 175.293 176.117 -0.158 0.000 0.992 176 I CA -0.815 60.324 61.300 -0.268 0.000 1.154 176 I CB 1.499 39.278 38.000 -0.368 0.000 1.315 176 I HN 0.460 nan 8.210 nan 0.000 0.448 177 I N 5.663 126.152 120.570 -0.136 0.000 2.378 177 I HA 0.329 4.503 4.170 0.008 0.000 0.291 177 I C -0.403 175.664 176.117 -0.085 0.000 0.992 177 I CA -0.686 60.558 61.300 -0.093 0.000 1.154 177 I CB 1.353 39.309 38.000 -0.074 0.000 1.315 177 I HN 0.502 nan 8.210 nan 0.000 0.448 178 N N 6.962 125.620 118.700 -0.070 0.000 2.444 178 N HA 0.317 5.061 4.740 0.008 0.000 0.262 178 N C -0.338 175.143 175.510 -0.049 0.000 0.974 178 N CA -0.681 52.331 53.050 -0.062 0.000 0.933 178 N CB 1.618 40.067 38.487 -0.064 0.000 1.137 178 N HN 0.347 nan 8.380 nan 0.000 0.498 179 M N 2.687 122.261 119.600 -0.042 0.000 2.435 179 M HA 0.065 4.550 4.480 0.008 0.000 0.338 179 M C 0.734 177.008 176.300 -0.044 0.000 1.628 179 M CA -0.081 55.199 55.300 -0.033 0.000 1.215 179 M CB -0.859 31.729 32.600 -0.020 0.000 1.905 179 M HN 0.298 nan 8.290 nan 0.000 0.457 180 V N 0.121 120.008 119.914 -0.045 0.000 4.251 180 V HA 0.732 4.857 4.120 0.008 0.000 0.277 180 V C -0.265 175.801 176.094 -0.045 0.000 1.292 180 V CA -0.724 61.539 62.300 -0.062 0.000 0.841 180 V CB 1.574 33.359 31.823 -0.063 0.000 1.273 180 V HN 0.648 nan 8.190 nan 0.000 0.441 181 D N -1.375 118.997 120.400 -0.047 0.000 2.855 181 D HA 0.644 5.289 4.640 0.008 0.000 0.241 181 D C 0.422 176.712 176.300 -0.017 0.000 1.277 181 D CA 0.069 54.060 54.000 -0.016 0.000 0.918 181 D CB 2.062 42.873 40.800 0.019 0.000 1.462 181 D HN 0.823 nan 8.370 nan 0.000 0.559 182 A N 3.700 126.517 122.820 -0.005 0.000 2.067 182 A HA -0.067 4.258 4.320 0.008 0.000 0.219 182 A C 1.509 179.081 177.584 -0.021 0.000 1.158 182 A CA 0.924 52.956 52.037 -0.007 0.000 0.661 182 A CB -0.129 18.877 19.000 0.011 0.000 0.801 182 A HN 0.549 nan 8.150 nan 0.000 0.452 183 M N 0.007 119.598 119.600 -0.015 0.000 2.371 183 M HA 0.037 4.522 4.480 0.008 0.000 0.246 183 M C 1.653 177.937 176.300 -0.027 0.000 1.103 183 M CA 1.200 56.472 55.300 -0.046 0.000 1.010 183 M CB -1.165 31.412 32.600 -0.037 0.000 1.457 183 M HN 0.537 nan 8.290 nan 0.000 0.486 184 T N -1.745 112.804 114.554 -0.008 0.000 3.007 184 T HA -0.033 4.322 4.350 0.008 0.000 0.270 184 T C 1.414 176.105 174.700 -0.015 0.000 1.107 184 T CA 0.967 63.067 62.100 0.000 0.000 1.118 184 T CB -0.269 68.579 68.868 -0.033 0.000 0.889 184 T HN 0.205 nan 8.240 nan 0.000 0.506 185 N N 1.727 120.408 118.700 -0.031 0.000 2.494 185 N HA 0.035 4.780 4.740 0.008 0.000 0.182 185 N C 0.385 175.874 175.510 -0.036 0.000 1.076 185 N CA 0.500 53.530 53.050 -0.032 0.000 0.908 185 N CB 0.023 38.488 38.487 -0.037 0.000 0.967 185 N HN 0.643 nan 8.380 nan 0.000 0.449 186 Q N 0.442 120.213 119.800 -0.049 0.000 2.849 186 Q HA 0.333 4.678 4.340 0.008 0.000 0.289 186 Q C -2.535 173.444 176.000 -0.036 0.000 1.012 186 Q CA -1.557 54.210 55.803 -0.059 0.000 0.899 186 Q CB 1.389 30.056 28.738 -0.118 0.000 1.235 186 Q HN 0.061 nan 8.270 nan 0.000 0.457 187 P HA -0.077 nan 4.420 nan 0.000 0.267 187 P C -0.755 176.573 177.300 0.046 0.000 1.200 187 P CA -0.457 62.669 63.100 0.043 0.000 0.772 187 P CB 0.554 32.291 31.700 0.061 0.000 0.855 188 L N 3.945 125.205 121.223 0.063 0.000 2.367 188 L HA 0.171 4.516 4.340 0.008 0.000 0.275 188 L C -0.294 176.673 176.870 0.162 0.000 1.129 188 L CA -0.490 54.375 54.840 0.042 0.000 0.839 188 L CB -0.135 41.843 42.059 -0.135 0.000 1.133 188 L HN 0.209 nan 8.230 nan 0.000 0.453 189 L N 6.370 127.682 121.223 0.147 0.000 2.562 189 L HA 0.365 4.710 4.340 0.008 0.000 0.271 189 L C 1.123 178.132 176.870 0.232 0.000 1.167 189 L CA 1.575 56.508 54.840 0.154 0.000 0.917 189 L CB 0.158 42.279 42.059 0.104 0.000 1.187 189 L HN 0.896 nan 8.230 nan 0.000 0.482 190 G N 3.309 112.203 108.800 0.157 0.000 2.159 190 G HA2 -0.315 3.650 3.960 0.008 0.000 0.227 190 G HA3 -0.315 3.650 3.960 0.008 0.000 0.227 190 G C 0.123 174.965 174.900 -0.096 0.000 0.986 190 G CA 0.204 45.321 45.100 0.028 0.000 0.651 190 G HN 0.573 nan 8.290 nan 0.000 0.523 191 Y N 1.356 121.659 120.300 0.004 0.000 2.781 191 Y HA 0.383 4.938 4.550 0.009 0.000 0.326 191 Y C 2.174 178.121 175.900 0.079 0.000 1.019 191 Y CA 0.462 58.567 58.100 0.008 0.000 1.372 191 Y CB 0.306 38.767 38.460 0.002 0.000 1.260 191 Y HN 0.167 nan 8.280 nan 0.000 0.546 192 T N 0.268 114.896 114.554 0.124 0.000 2.684 192 T HA -0.159 4.196 4.350 0.008 0.000 0.267 192 T C 2.056 176.798 174.700 0.070 0.000 1.036 192 T CA 1.494 63.653 62.100 0.098 0.000 1.148 192 T CB 0.005 68.913 68.868 0.066 0.000 0.863 192 T HN 0.287 nan 8.240 nan 0.000 0.436 193 I N 0.402 121.001 120.570 0.047 0.000 2.226 193 I HA -0.134 4.041 4.170 0.008 0.000 0.245 193 I C 2.222 178.222 176.117 -0.196 0.000 1.100 193 I CA 1.468 62.755 61.300 -0.020 0.000 1.374 193 I CB -1.204 36.817 38.000 0.034 0.000 1.057 193 I HN 0.321 nan 8.210 nan 0.000 0.413 194 Y N 2.366 122.568 120.300 -0.163 0.000 2.128 194 Y HA -0.300 4.254 4.550 0.007 0.000 0.284 194 Y C 2.736 178.571 175.900 -0.107 0.000 1.154 194 Y CA 2.596 60.621 58.100 -0.125 0.000 1.149 194 Y CB -0.612 37.896 38.460 0.080 0.000 0.976 194 Y HN 0.089 nan 8.280 nan 0.000 0.505 195 T N 1.371 115.919 114.554 -0.010 0.000 2.708 195 T HA -0.251 4.104 4.350 0.008 0.000 0.266 195 T C 1.922 176.503 174.700 -0.198 0.000 1.037 195 T CA 2.068 64.105 62.100 -0.104 0.000 1.146 195 T CB -0.416 68.499 68.868 0.079 0.000 0.865 195 T HN 0.383 nan 8.240 nan 0.000 0.435 196 M N 1.090 120.604 119.600 -0.143 0.000 2.089 196 M HA -0.176 4.309 4.480 0.008 0.000 0.257 196 M C 2.821 178.954 176.300 -0.278 0.000 1.071 196 M CA 1.942 57.175 55.300 -0.111 0.000 1.096 196 M CB -0.577 32.060 32.600 0.062 0.000 1.330 196 M HN 0.347 nan 8.290 nan 0.000 0.403 197 A N 0.062 122.481 122.820 -0.668 0.000 1.902 197 A HA -0.163 4.162 4.320 0.008 0.000 0.217 197 A C 2.138 179.480 177.584 -0.404 0.000 1.181 197 A CA 1.532 53.127 52.037 -0.737 0.000 0.623 197 A CB -0.437 18.035 19.000 -0.880 0.000 0.818 197 A HN 0.279 nan 8.150 nan 0.000 0.443 198 K N -0.394 119.727 120.400 -0.465 0.000 2.148 198 K HA -0.079 4.246 4.320 0.008 0.000 0.204 198 K C 2.090 178.569 176.600 -0.202 0.000 1.050 198 K CA 1.184 57.260 56.287 -0.352 0.000 0.942 198 K CB -1.098 31.134 32.500 -0.447 0.000 0.724 198 K HN 0.477 nan 8.250 nan 0.000 0.446 199 G N 1.204 109.902 108.800 -0.171 0.000 2.418 199 G HA2 -0.251 3.714 3.960 0.008 0.000 0.217 199 G HA3 -0.251 3.714 3.960 0.008 0.000 0.217 199 G C 1.714 176.576 174.900 -0.063 0.000 1.158 199 G CA 1.249 46.295 45.100 -0.091 0.000 0.771 199 G HN 0.376 nan 8.290 nan 0.000 0.545 200 A N 0.346 123.136 122.820 -0.052 0.000 1.902 200 A HA 0.042 4.367 4.320 0.008 0.000 0.217 200 A C 2.358 179.917 177.584 -0.043 0.000 1.181 200 A CA 1.690 53.719 52.037 -0.013 0.000 0.623 200 A CB -0.480 18.564 19.000 0.074 0.000 0.818 200 A HN 0.397 nan 8.150 nan 0.000 0.443 201 L N 0.196 121.374 121.223 -0.075 0.000 2.046 201 L HA -0.169 4.176 4.340 0.008 0.000 0.208 201 L C 2.217 179.051 176.870 -0.059 0.000 1.077 201 L CA 2.356 57.153 54.840 -0.071 0.000 0.747 201 L CB -0.779 41.221 42.059 -0.099 0.000 0.896 201 L HN 0.538 nan 8.230 nan 0.000 0.432 202 E N -0.857 119.304 120.200 -0.065 0.000 2.058 202 E HA -0.214 4.140 4.350 0.008 0.000 0.194 202 E C 2.070 178.646 176.600 -0.039 0.000 0.997 202 E CA 1.099 57.468 56.400 -0.051 0.000 0.801 202 E CB -0.573 29.096 29.700 -0.052 0.000 0.746 202 E HN 0.674 nan 8.360 nan 0.000 0.450 203 G N 1.521 110.299 108.800 -0.037 0.000 2.446 203 G HA2 -0.285 3.680 3.960 0.008 0.000 0.217 203 G HA3 -0.285 3.680 3.960 0.008 0.000 0.217 203 G C 1.555 176.441 174.900 -0.023 0.000 1.168 203 G CA 0.865 45.948 45.100 -0.030 0.000 0.771 203 G HN 0.176 nan 8.290 nan 0.000 0.551 204 L N 1.060 122.271 121.223 -0.021 0.000 2.042 204 L HA -0.056 4.289 4.340 0.008 0.000 0.210 204 L C 2.895 179.759 176.870 -0.011 0.000 1.076 204 L CA 2.743 57.583 54.840 -0.000 0.000 0.749 204 L CB -1.106 40.960 42.059 0.011 0.000 0.893 204 L HN 0.213 nan 8.230 nan 0.000 0.432 205 T N -0.183 114.354 114.554 -0.028 0.000 2.635 205 T HA -0.224 4.130 4.350 0.008 0.000 0.267 205 T C 1.988 176.669 174.700 -0.031 0.000 1.040 205 T CA 1.973 64.051 62.100 -0.037 0.000 1.156 205 T CB -0.238 68.605 68.868 -0.041 0.000 0.863 205 T HN 0.394 nan 8.240 nan 0.000 0.430 206 R N 0.544 121.028 120.500 -0.026 0.000 2.066 206 R HA -0.010 4.335 4.340 0.008 0.000 0.232 206 R C 2.991 179.281 176.300 -0.017 0.000 1.131 206 R CA 1.420 57.506 56.100 -0.023 0.000 0.955 206 R CB -0.595 29.692 30.300 -0.021 0.000 0.851 206 R HN 0.250 nan 8.270 nan 0.000 0.432 207 S N 0.406 116.101 115.700 -0.010 0.000 2.356 207 S HA -0.129 4.345 4.470 0.008 0.000 0.223 207 S C 2.061 176.664 174.600 0.006 0.000 1.032 207 S CA 1.277 59.478 58.200 0.002 0.000 1.005 207 S CB -0.145 63.062 63.200 0.012 0.000 0.867 207 S HN 0.447 nan 8.310 nan 0.000 0.449 208 A N 1.358 124.180 122.820 0.003 0.000 1.902 208 A HA 0.163 4.488 4.320 0.008 0.000 0.217 208 A C 2.430 180.002 177.584 -0.021 0.000 1.181 208 A CA 1.886 53.918 52.037 -0.009 0.000 0.623 208 A CB -1.358 17.625 19.000 -0.028 0.000 0.818 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 A N -0.475 122.328 122.820 -0.029 0.000 1.892 209 A HA -0.121 4.204 4.320 0.008 0.000 0.218 209 A C 2.167 179.734 177.584 -0.027 0.000 1.188 209 A CA 1.871 53.887 52.037 -0.034 0.000 0.631 209 A CB -0.680 18.296 19.000 -0.042 0.000 0.822 209 A HN 0.625 nan 8.150 nan 0.000 0.447 210 L N -0.405 120.805 121.223 -0.021 0.000 2.056 210 L HA -0.117 4.228 4.340 0.008 0.000 0.207 210 L C 2.347 179.214 176.870 -0.006 0.000 1.078 210 L CA 2.570 57.401 54.840 -0.015 0.000 0.749 210 L CB -0.439 41.613 42.059 -0.011 0.000 0.901 210 L HN 0.594 nan 8.230 nan 0.000 0.433 211 E N -0.994 119.207 120.200 0.001 0.000 2.208 211 E HA -0.125 4.230 4.350 0.008 0.000 0.193 211 E C 1.889 178.494 176.600 0.008 0.000 0.988 211 E CA 0.726 57.132 56.400 0.010 0.000 0.828 211 E CB 0.018 29.730 29.700 0.020 0.000 0.763 211 E HN 0.544 nan 8.360 nan 0.000 0.478 212 L N -0.303 120.921 121.223 0.002 0.000 2.607 212 L HA 0.268 4.613 4.340 0.008 0.000 0.228 212 L C 2.196 179.071 176.870 0.009 0.000 1.123 212 L CA 0.180 55.023 54.840 0.005 0.000 0.890 212 L CB 0.100 42.160 42.059 0.002 0.000 1.103 212 L HN 0.116 nan 8.230 nan 0.000 0.468 213 A N 1.566 124.386 122.820 -0.000 0.000 1.917 213 A HA -0.130 4.195 4.320 0.008 0.000 0.219 213 A C -0.031 177.559 177.584 0.011 0.000 1.182 213 A CA 1.671 53.706 52.037 -0.004 0.000 0.633 213 A CB -1.619 17.368 19.000 -0.022 0.000 0.819 213 A HN 0.282 nan 8.150 nan 0.000 0.448 214 P HA -0.091 nan 4.420 nan 0.000 0.219 214 P C 1.002 178.321 177.300 0.032 0.000 1.146 214 P CA 0.808 63.921 63.100 0.022 0.000 0.808 214 P CB -0.091 31.620 31.700 0.019 0.000 0.779 215 L N -1.275 119.966 121.223 0.030 0.000 2.612 215 L HA 0.102 4.447 4.340 0.008 0.000 0.230 215 L C 0.544 177.460 176.870 0.077 0.000 1.140 215 L CA 0.290 55.150 54.840 0.033 0.000 0.896 215 L CB -0.698 41.355 42.059 -0.010 0.000 1.065 215 L HN 0.002 nan 8.230 nan 0.000 0.447 216 Q N -0.087 119.760 119.800 0.078 0.000 2.494 216 Q HA -0.210 4.135 4.340 0.008 0.000 0.266 216 Q C -0.155 175.942 176.000 0.161 0.000 1.053 216 Q CA 0.628 56.497 55.803 0.110 0.000 1.029 216 Q CB -1.683 27.138 28.738 0.139 0.000 1.423 216 Q HN 0.501 nan 8.270 nan 0.000 0.516 217 I N 1.385 122.026 120.570 0.119 0.000 2.312 217 I HA 0.223 4.398 4.170 0.008 0.000 0.291 217 I C 0.642 176.796 176.117 0.060 0.000 1.031 217 I CA -0.172 61.214 61.300 0.144 0.000 1.293 217 I CB 0.839 38.909 38.000 0.116 0.000 1.403 217 I HN -0.000 nan 8.210 nan 0.000 0.484 218 R N 5.114 125.645 120.500 0.052 0.000 2.404 218 R HA 0.645 4.990 4.340 0.008 0.000 0.291 218 R C -1.075 175.198 176.300 -0.046 0.000 1.025 218 R CA -0.680 55.414 56.100 -0.009 0.000 0.991 218 R CB 1.781 32.073 30.300 -0.014 0.000 1.053 218 R HN 0.362 nan 8.270 nan 0.000 0.479 219 V N 3.590 123.468 119.914 -0.059 0.000 2.443 219 V HA 0.374 4.499 4.120 0.008 0.000 0.293 219 V C -0.504 175.553 176.094 -0.062 0.000 1.021 219 V CA -0.935 61.320 62.300 -0.076 0.000 0.848 219 V CB 1.403 33.181 31.823 -0.075 0.000 0.998 219 V HN 0.781 nan 8.190 nan 0.000 0.424 220 N N 2.273 120.935 118.700 -0.063 0.000 2.405 220 N HA 0.688 5.433 4.740 0.008 0.000 0.285 220 N C -0.258 175.226 175.510 -0.044 0.000 1.262 220 N CA -0.388 52.636 53.050 -0.045 0.000 0.773 220 N CB 2.924 41.391 38.487 -0.033 0.000 1.490 220 N HN 0.786 nan 8.380 nan 0.000 0.486 221 G N -0.359 108.422 108.800 -0.031 0.000 2.420 221 G HA2 0.585 4.549 3.960 0.008 0.000 0.331 221 G HA3 0.585 4.549 3.960 0.008 0.000 0.331 221 G C -0.947 173.944 174.900 -0.015 0.000 1.168 221 G CA -0.331 44.751 45.100 -0.030 0.000 0.936 221 G HN 0.259 nan 8.290 nan 0.000 0.479 222 V N 0.589 120.494 119.914 -0.016 0.000 2.540 222 V HA 0.773 4.898 4.120 0.008 0.000 0.302 222 V C 0.449 176.536 176.094 -0.011 0.000 1.035 222 V CA -0.479 61.818 62.300 -0.004 0.000 0.873 222 V CB 1.909 33.734 31.823 0.003 0.000 0.992 222 V HN 1.016 nan 8.190 nan 0.000 0.428 223 G N 5.541 114.337 108.800 -0.007 0.000 2.660 223 G HA2 0.666 4.631 3.960 0.008 0.000 0.305 223 G HA3 0.666 4.631 3.960 0.008 0.000 0.305 223 G C -3.080 171.818 174.900 -0.002 0.000 1.329 223 G CA -1.474 43.620 45.100 -0.010 0.000 1.000 223 G HN 0.491 nan 8.290 nan 0.000 0.514 224 P HA 0.224 nan 4.420 nan 0.000 0.274 224 P C 0.910 178.214 177.300 0.007 0.000 1.237 224 P CA -0.028 63.070 63.100 -0.004 0.000 0.793 224 P CB 1.850 33.536 31.700 -0.023 0.000 0.977 225 G N 1.243 110.060 108.800 0.029 0.000 2.726 225 G HA2 0.246 4.211 3.960 0.008 0.000 0.221 225 G HA3 0.246 4.211 3.960 0.008 0.000 0.221 225 G C -0.462 174.455 174.900 0.027 0.000 1.327 225 G CA -0.019 45.134 45.100 0.089 0.000 0.884 225 G HN 0.374 nan 8.290 nan 0.000 0.581 226 L N 1.426 122.630 121.223 -0.031 0.000 2.376 226 L HA 0.601 4.946 4.340 0.008 0.000 0.275 226 L C -1.093 175.737 176.870 -0.066 0.000 0.987 226 L CA -0.441 54.345 54.840 -0.090 0.000 0.828 226 L CB 2.409 44.365 42.059 -0.172 0.000 1.249 226 L HN 0.093 nan 8.230 nan 0.000 0.409 227 S N 1.105 116.765 115.700 -0.066 0.000 2.547 227 S HA 0.402 4.877 4.470 0.008 0.000 0.281 227 S C -0.026 174.550 174.600 -0.041 0.000 1.118 227 S CA -0.721 57.453 58.200 -0.043 0.000 0.947 227 S CB 2.248 65.426 63.200 -0.035 0.000 1.053 227 S HN 0.748 nan 8.310 nan 0.000 0.482 228 V N -0.082 119.817 119.914 -0.026 0.000 5.825 228 V HA -0.173 3.952 4.120 0.008 0.000 0.234 228 V C -0.522 175.564 176.094 -0.014 0.000 0.670 228 V CA 0.153 62.443 62.300 -0.017 0.000 0.559 228 V CB -2.347 29.470 31.823 -0.011 0.000 0.240 228 V HN 0.610 nan 8.190 nan 0.000 0.545 229 L N 2.393 123.608 121.223 -0.013 0.000 2.455 229 L HA 0.494 4.838 4.340 0.008 0.000 0.272 229 L C 0.827 177.706 176.870 0.015 0.000 1.174 229 L CA 0.452 55.293 54.840 0.001 0.000 0.869 229 L CB 1.210 43.275 42.059 0.009 0.000 1.130 229 L HN 0.505 nan 8.230 nan 0.000 0.474 241 H N 1.060 120.113 119.070 -0.028 0.000 2.307 241 H HA -0.062 4.499 4.556 0.008 0.000 0.303 241 H C 2.804 178.058 175.328 -0.123 0.000 1.073 241 H CA 1.485 57.500 56.048 -0.055 0.000 1.338 241 H CB 0.444 30.177 29.762 -0.049 0.000 1.389 241 H HN 0.501 nan 8.280 nan 0.000 0.503 242 R N 0.618 121.137 120.500 0.031 0.000 2.133 242 R HA -0.183 4.162 4.340 0.008 0.000 0.245 242 R C 2.595 178.859 176.300 -0.060 0.000 1.137 242 R CA 1.888 57.960 56.100 -0.048 0.000 0.947 242 R CB -0.503 29.785 30.300 -0.019 0.000 0.865 242 R HN 0.356 nan 8.270 nan 0.000 0.437 243 S N 0.731 116.418 115.700 -0.022 0.000 2.528 243 S HA -0.089 4.386 4.470 0.008 0.000 0.244 243 S C 1.370 175.966 174.600 -0.006 0.000 0.982 243 S CA 0.928 59.122 58.200 -0.010 0.000 0.953 243 S CB -0.088 63.111 63.200 -0.002 0.000 0.754 243 S HN 0.208 nan 8.310 nan 0.000 0.529 244 K N 1.047 121.434 120.400 -0.022 0.000 2.243 244 K HA 0.206 4.531 4.320 0.008 0.000 0.201 244 K C 0.418 177.017 176.600 -0.002 0.000 1.051 244 K CA 0.208 56.510 56.287 0.025 0.000 0.970 244 K CB -0.499 32.062 32.500 0.101 0.000 0.755 244 K HN 0.346 nan 8.250 nan 0.000 0.465 245 V N 4.620 124.442 119.914 -0.153 0.000 2.458 245 V HA -0.019 4.106 4.120 0.008 0.000 0.287 245 V C -1.466 174.613 176.094 -0.026 0.000 1.009 245 V CA -0.677 61.552 62.300 -0.119 0.000 1.091 245 V CB 0.529 32.241 31.823 -0.185 0.000 0.960 245 V HN 0.036 nan 8.190 nan 0.000 0.476 246 P HA -0.130 nan 4.420 nan 0.000 0.214 246 P C 0.476 177.726 177.300 -0.083 0.000 1.163 246 P CA 0.733 63.823 63.100 -0.017 0.000 0.889 246 P CB 0.150 31.846 31.700 -0.006 0.000 0.790 247 L N -0.386 120.740 121.223 -0.162 0.000 2.315 247 L HA 0.126 4.471 4.340 0.008 0.000 0.283 247 L C -0.001 176.663 176.870 -0.343 0.000 1.089 247 L CA -0.099 54.506 54.840 -0.391 0.000 0.833 247 L CB -1.104 40.607 42.059 -0.580 0.000 1.170 247 L HN 0.163 nan 8.230 nan 0.000 0.442 248 Y N 2.048 122.341 120.300 -0.012 0.000 4.784 248 Y HA -0.374 4.181 4.550 0.007 0.000 0.278 248 Y C 1.161 177.047 175.900 -0.023 0.000 0.980 248 Y CA 0.718 58.808 58.100 -0.017 0.000 1.845 248 Y CB -2.304 36.144 38.460 -0.020 0.000 1.177 248 Y HN 0.725 nan 8.280 nan 0.000 0.460 249 Q N -0.409 119.438 119.800 0.078 0.000 2.453 249 Q HA -0.224 4.121 4.340 0.008 0.000 0.294 249 Q C 0.199 176.216 176.000 0.028 0.000 1.295 249 Q CA 1.737 57.558 55.803 0.029 0.000 0.853 249 Q CB -1.227 27.526 28.738 0.024 0.000 1.193 249 Q HN 0.834 nan 8.270 nan 0.000 0.461 250 R N -1.180 119.344 120.500 0.040 0.000 2.739 250 R HA 0.614 4.959 4.340 0.008 0.000 0.271 250 R C -1.160 175.137 176.300 -0.005 0.000 1.010 250 R CA -0.960 55.150 56.100 0.016 0.000 0.897 250 R CB 1.135 31.455 30.300 0.033 0.000 1.236 250 R HN 0.021 nan 8.270 nan 0.000 0.466 251 D N 1.162 121.543 120.400 -0.031 0.000 2.361 251 D HA 0.032 4.677 4.640 0.008 0.000 0.239 251 D C -0.072 176.227 176.300 -0.003 0.000 1.200 251 D CA -0.280 53.695 54.000 -0.041 0.000 0.915 251 D CB 0.856 41.627 40.800 -0.047 0.000 1.170 251 D HN 0.619 nan 8.370 nan 0.000 0.444 252 S N -0.323 115.377 115.700 -0.001 0.000 2.645 252 S HA 0.353 4.828 4.470 0.008 0.000 0.266 252 S C 0.393 174.991 174.600 -0.002 0.000 1.258 252 S CA -0.658 57.552 58.200 0.016 0.000 0.990 252 S CB 0.755 63.968 63.200 0.022 0.000 0.967 252 S HN 0.695 nan 8.310 nan 0.000 0.556 253 S N 0.576 116.274 115.700 -0.004 0.000 2.645 253 S HA 0.615 5.090 4.470 0.008 0.000 0.266 253 S C 1.347 175.944 174.600 -0.005 0.000 1.258 253 S CA -0.454 57.740 58.200 -0.010 0.000 0.990 253 S CB 0.584 63.773 63.200 -0.018 0.000 0.967 253 S HN 1.292 nan 8.310 nan 0.000 0.556 254 A N 1.419 124.236 122.820 -0.005 0.000 1.902 254 A HA 0.143 4.468 4.320 0.008 0.000 0.217 254 A C 2.403 179.989 177.584 0.003 0.000 1.181 254 A CA 1.840 53.876 52.037 -0.001 0.000 0.623 254 A CB -1.740 17.260 19.000 -0.000 0.000 0.818 254 A HN 1.364 nan 8.150 nan 0.000 0.443 255 A N -0.230 122.592 122.820 0.003 0.000 1.902 255 A HA -0.193 4.132 4.320 0.008 0.000 0.217 255 A C 1.844 179.434 177.584 0.010 0.000 1.181 255 A CA 1.691 53.733 52.037 0.007 0.000 0.623 255 A CB -0.605 18.397 19.000 0.004 0.000 0.818 255 A HN 0.632 nan 8.150 nan 0.000 0.443 256 E N -0.640 119.565 120.200 0.008 0.000 2.267 256 E HA -0.118 4.237 4.350 0.008 0.000 0.197 256 E C 1.681 178.293 176.600 0.020 0.000 0.998 256 E CA 1.184 57.594 56.400 0.017 0.000 0.830 256 E CB -0.105 29.609 29.700 0.024 0.000 0.751 256 E HN 0.499 nan 8.360 nan 0.000 0.491 257 V N -0.043 119.880 119.914 0.015 0.000 2.581 257 V HA -0.142 3.983 4.120 0.008 0.000 0.240 257 V C 2.290 178.395 176.094 0.019 0.000 1.054 257 V CA 1.324 63.633 62.300 0.015 0.000 1.076 257 V CB 0.100 31.926 31.823 0.006 0.000 0.748 257 V HN 0.301 nan 8.190 nan 0.000 0.474 258 S N 0.282 115.992 115.700 0.016 0.000 2.382 258 S HA -0.242 4.233 4.470 0.008 0.000 0.228 258 S C 1.590 176.208 174.600 0.031 0.000 1.027 258 S CA 1.583 59.794 58.200 0.017 0.000 0.991 258 S CB -0.571 62.636 63.200 0.012 0.000 0.823 258 S HN 0.530 nan 8.310 nan 0.000 0.469 259 D N 1.706 122.128 120.400 0.037 0.000 2.158 259 D HA -0.069 4.575 4.640 0.008 0.000 0.197 259 D C 2.075 178.430 176.300 0.091 0.000 0.995 259 D CA 1.128 55.161 54.000 0.055 0.000 0.846 259 D CB -0.555 40.267 40.800 0.038 0.000 0.941 259 D HN 0.384 nan 8.370 nan 0.000 0.456 260 V N 0.561 120.521 119.914 0.077 0.000 2.307 260 V HA -0.206 3.919 4.120 0.008 0.000 0.245 260 V C 2.698 178.872 176.094 0.135 0.000 1.045 260 V CA 1.001 63.371 62.300 0.116 0.000 1.024 260 V CB -0.582 31.283 31.823 0.071 0.000 0.651 260 V HN 0.055 nan 8.190 nan 0.000 0.449 261 V N -0.054 119.899 119.914 0.066 0.000 2.252 261 V HA -0.290 3.835 4.120 0.008 0.000 0.249 261 V C 2.307 178.409 176.094 0.015 0.000 1.056 261 V CA 2.276 64.591 62.300 0.024 0.000 1.022 261 V CB -0.647 31.171 31.823 -0.007 0.000 0.641 261 V HN 0.401 nan 8.190 nan 0.000 0.445 262 I N -0.662 119.927 120.570 0.031 0.000 2.208 262 I HA -0.239 3.936 4.170 0.008 0.000 0.245 262 I C 2.171 178.334 176.117 0.076 0.000 1.097 262 I CA 1.680 62.997 61.300 0.027 0.000 1.363 262 I CB -0.645 37.383 38.000 0.047 0.000 1.051 262 I HN 0.358 nan 8.210 nan 0.000 0.413 263 F N 0.650 120.603 119.950 0.005 0.000 2.134 263 F HA -0.183 4.343 4.527 -0.003 0.000 0.299 263 F C 2.147 177.957 175.800 0.017 0.000 1.097 263 F CA 1.611 59.621 58.000 0.016 0.000 1.264 263 F CB -0.395 38.614 39.000 0.015 0.000 1.001 263 F HN -0.058 nan 8.300 nan 0.000 0.479 264 L N -0.816 120.328 121.223 -0.132 0.000 2.201 264 L HA -0.243 4.101 4.340 0.008 0.000 0.212 264 L C 2.386 179.124 176.870 -0.219 0.000 1.105 264 L CA 0.848 55.548 54.840 -0.232 0.000 0.775 264 L CB -0.747 41.292 42.059 -0.034 0.000 0.913 264 L HN 0.294 nan 8.230 nan 0.000 0.440 265 C N -0.780 118.432 119.300 -0.147 0.000 2.468 265 C HA -0.008 4.457 4.460 0.008 0.000 0.277 265 C C 1.935 176.888 174.990 -0.062 0.000 1.400 265 C CA 0.025 58.987 59.018 -0.093 0.000 1.770 265 C CB -0.829 26.845 27.740 -0.110 0.000 1.905 265 C HN 0.581 nan 8.230 nan 0.000 0.519 266 S N 1.344 116.966 115.700 -0.129 0.000 2.584 266 S HA 0.114 4.589 4.470 0.008 0.000 0.270 266 S C 1.177 175.696 174.600 -0.135 0.000 1.346 266 S CA 0.386 58.531 58.200 -0.092 0.000 1.018 266 S CB 0.790 63.938 63.200 -0.087 0.000 0.899 266 S HN 0.603 nan 8.310 nan 0.000 0.542 267 S N 1.289 116.949 115.700 -0.067 0.000 2.474 267 S HA -0.065 4.410 4.470 0.008 0.000 0.235 267 S C 1.394 175.959 174.600 -0.059 0.000 0.997 267 S CA 0.652 58.820 58.200 -0.054 0.000 0.949 267 S CB -0.501 62.681 63.200 -0.030 0.000 0.766 267 S HN 0.784 nan 8.310 nan 0.000 0.517 268 K N 1.125 121.478 120.400 -0.079 0.000 2.283 268 K HA 0.196 4.520 4.320 0.008 0.000 0.202 268 K C 1.583 178.125 176.600 -0.096 0.000 1.048 268 K CA 0.907 57.176 56.287 -0.029 0.000 0.948 268 K CB -0.213 32.340 32.500 0.089 0.000 0.742 268 K HN 0.518 nan 8.250 nan 0.000 0.458 269 A N 1.296 123.927 122.820 -0.315 0.000 2.462 269 A HA 0.020 4.345 4.320 0.008 0.000 0.261 269 A C 1.308 178.829 177.584 -0.105 0.000 1.323 269 A CA -0.197 51.653 52.037 -0.312 0.000 0.913 269 A CB -0.293 18.277 19.000 -0.717 0.000 1.028 269 A HN 0.294 nan 8.150 nan 0.000 0.511 270 K N -1.766 118.616 120.400 -0.031 0.000 2.442 270 K HA -0.124 4.201 4.320 0.008 0.000 0.198 270 K C 1.131 177.786 176.600 0.091 0.000 1.044 270 K CA 1.337 57.638 56.287 0.024 0.000 0.948 270 K CB -0.358 32.166 32.500 0.039 0.000 0.762 270 K HN 0.400 nan 8.250 nan 0.000 0.472 271 Y N 1.577 121.867 120.300 -0.016 0.000 2.462 271 Y HA 0.327 4.881 4.550 0.007 0.000 0.261 271 Y C 0.150 176.052 175.900 0.004 0.000 1.146 271 Y CA -0.860 57.241 58.100 0.002 0.000 1.283 271 Y CB 0.509 38.976 38.460 0.012 0.000 1.090 271 Y HN -0.096 nan 8.280 nan 0.000 0.526 272 I N 0.901 121.490 120.570 0.033 0.000 2.371 272 I HA 0.232 4.407 4.170 0.008 0.000 0.290 272 I C 0.187 176.267 176.117 -0.062 0.000 1.028 272 I CA 0.137 61.432 61.300 -0.007 0.000 1.345 272 I CB 1.009 39.026 38.000 0.028 0.000 1.407 272 I HN -0.084 nan 8.210 nan 0.000 0.501 273 T N 3.501 118.006 114.554 -0.082 0.000 3.012 273 T HA 0.511 4.866 4.350 0.008 0.000 0.330 273 T C 0.259 174.921 174.700 -0.063 0.000 1.321 273 T CA 0.258 62.313 62.100 -0.076 0.000 1.067 273 T CB 1.403 70.214 68.868 -0.095 0.000 1.235 273 T HN 0.984 nan 8.240 nan 0.000 0.479 274 G N 2.315 111.085 108.800 -0.049 0.000 2.143 274 G HA2 -0.179 3.786 3.960 0.008 0.000 0.248 274 G HA3 -0.179 3.786 3.960 0.008 0.000 0.248 274 G C 0.219 175.102 174.900 -0.029 0.000 0.991 274 G CA 1.022 46.098 45.100 -0.040 0.000 0.689 274 G HN 1.530 nan 8.290 nan 0.000 0.522 275 T N -2.495 112.045 114.554 -0.022 0.000 2.912 275 T HA 0.641 4.996 4.350 0.008 0.000 0.288 275 T C -0.005 174.690 174.700 -0.008 0.000 1.030 275 T CA -0.280 61.814 62.100 -0.010 0.000 1.020 275 T CB 2.463 71.334 68.868 0.005 0.000 1.056 275 T HN 0.650 nan 8.240 nan 0.000 0.480 276 C N 2.835 122.131 119.300 -0.006 0.000 2.322 276 C HA 0.709 5.174 4.460 0.008 0.000 0.324 276 C C -0.050 174.942 174.990 0.004 0.000 1.284 276 C CA -0.712 58.302 59.018 -0.007 0.000 1.606 276 C CB 0.537 28.267 27.740 -0.017 0.000 2.251 276 C HN 0.812 nan 8.230 nan 0.000 0.502 277 V N 4.268 124.189 119.914 0.012 0.000 2.347 277 V HA 0.271 4.396 4.120 0.008 0.000 0.280 277 V C 0.093 176.194 176.094 0.013 0.000 1.021 277 V CA -0.551 61.762 62.300 0.021 0.000 0.847 277 V CB 1.112 32.961 31.823 0.043 0.000 0.990 277 V HN 0.794 nan 8.190 nan 0.000 0.444 278 K N 3.342 123.747 120.400 0.008 0.000 2.379 278 K HA 0.369 4.694 4.320 0.008 0.000 0.284 278 K C -0.481 176.126 176.600 0.012 0.000 1.044 278 K CA 0.014 56.305 56.287 0.007 0.000 0.974 278 K CB 0.958 33.460 32.500 0.003 0.000 0.962 278 K HN 0.515 nan 8.250 nan 0.000 0.474 279 V N 4.380 124.303 119.914 0.015 0.000 2.266 279 V HA 0.112 4.237 4.120 0.008 0.000 0.266 279 V C -0.400 175.708 176.094 0.024 0.000 1.036 279 V CA -0.513 61.798 62.300 0.018 0.000 0.828 279 V CB 0.472 32.306 31.823 0.018 0.000 1.081 279 V HN 0.926 nan 8.190 nan 0.000 0.449 280 D N 1.507 121.924 120.400 0.028 0.000 2.538 280 D HA 0.148 4.793 4.640 0.008 0.000 0.241 280 D C 1.330 177.660 176.300 0.049 0.000 1.297 280 D CA 0.399 54.430 54.000 0.052 0.000 0.804 280 D CB 0.540 41.388 40.800 0.080 0.000 1.122 280 D HN 0.627 nan 8.370 nan 0.000 0.519 281 G N 0.645 109.450 108.800 0.008 0.000 2.233 281 G HA2 -0.084 3.881 3.960 0.008 0.000 0.270 281 G HA3 -0.084 3.881 3.960 0.008 0.000 0.270 281 G C 1.270 176.149 174.900 -0.035 0.000 1.011 281 G CA 0.790 45.861 45.100 -0.048 0.000 0.762 281 G HN 1.458 nan 8.290 nan 0.000 0.511 282 G N -1.929 106.875 108.800 0.007 0.000 2.148 282 G HA2 -0.297 3.668 3.960 0.008 0.000 0.254 282 G HA3 -0.297 3.668 3.960 0.008 0.000 0.254 282 G C 0.889 175.843 174.900 0.089 0.000 0.981 282 G CA 1.140 46.252 45.100 0.020 0.000 0.670 282 G HN 1.385 nan 8.290 nan 0.000 0.528 283 Y N 2.432 122.708 120.300 -0.040 0.000 2.207 283 Y HA -0.151 4.404 4.550 0.008 0.000 0.287 283 Y C 2.818 178.702 175.900 -0.026 0.000 1.156 283 Y CA 2.213 60.294 58.100 -0.031 0.000 1.182 283 Y CB -0.507 37.935 38.460 -0.030 0.000 0.979 283 Y HN 0.637 nan 8.280 nan 0.000 0.521 284 S N -0.797 114.872 115.700 -0.052 0.000 2.507 284 S HA -0.096 4.379 4.470 0.008 0.000 0.235 284 S C 1.694 176.234 174.600 -0.100 0.000 0.988 284 S CA 1.046 59.167 58.200 -0.132 0.000 0.944 284 S CB -0.847 62.310 63.200 -0.071 0.000 0.762 284 S HN 0.484 nan 8.310 nan 0.000 0.526 285 L N 2.072 123.263 121.223 -0.055 0.000 2.558 285 L HA 0.151 4.496 4.340 0.008 0.000 0.225 285 L C 1.361 178.207 176.870 -0.040 0.000 1.128 285 L CA 0.291 55.108 54.840 -0.039 0.000 0.868 285 L CB -0.908 41.140 42.059 -0.017 0.000 1.006 285 L HN 0.431 nan 8.230 nan 0.000 0.454 286 T N -0.557 113.960 114.554 -0.060 0.000 2.847 286 T HA 0.578 4.933 4.350 0.008 0.000 0.279 286 T C 0.028 174.686 174.700 -0.070 0.000 0.984 286 T CA -0.759 61.316 62.100 -0.042 0.000 0.988 286 T CB 1.674 70.546 68.868 0.006 0.000 1.040 286 T HN 0.313 nan 8.240 nan 0.000 0.528 287 R N -0.208 120.270 120.500 -0.036 0.000 2.799 287 R HA 0.797 5.141 4.340 0.008 0.000 0.270 287 R C -0.375 175.918 176.300 -0.011 0.000 1.010 287 R CA -1.286 54.794 56.100 -0.034 0.000 0.916 287 R CB 1.091 31.377 30.300 -0.023 0.000 1.228 287 R HN 0.786 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.815 122.820 -0.008 0.000 2.254 288 A HA 0.000 4.325 4.320 0.008 0.000 0.244 288 A CA 0.000 52.043 52.037 0.009 0.000 0.836 288 A CB 0.000 19.006 19.000 0.010 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486