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 1ydn_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEHVEIVEXA ARDGLQNEKR FVPTADKIAL INRLSDCGYA RIEATSFVSP DATA SEQUENCE KWVPQLADSR EVXAGIRRAD GVRYSVLVPN XKGYEAAAAA HADEIAVFIS DATA SEQUENCE ASEGFSKANI NCTIAESIER LSPVIGAAIN DGLAIRGYVS CVVECPYDGP DATA SEQUENCE VTPQAVASVT EQLFSLGCHE VSLGDTIGRG TPDTVAAXLD AVLAIAPAHS DATA SEQUENCE LAGHYHDTGG RALDNIRVSL EKGLRVFDAS VGGLGGCPFA PGAKGNVDTV DATA SEQUENCE AVVEXLHEXG FETGLDLDRL RSAGLFTQAL RQD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.441 177.584 -0.238 0.000 1.274 2 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 3 E N 0.780 120.886 120.200 -0.156 0.000 2.316 3 E HA 0.460 4.809 4.350 -0.001 0.000 0.275 3 E C -0.492 176.198 176.600 0.150 0.000 1.029 3 E CA -0.253 56.116 56.400 -0.051 0.000 0.871 3 E CB 0.290 30.132 29.700 0.237 0.000 1.022 3 E HN 0.669 nan 8.360 nan 0.000 0.418 4 H N 1.747 120.945 119.070 0.215 0.000 2.502 4 H HA 0.512 5.067 4.556 -0.001 0.000 0.327 4 H C -0.700 174.705 175.328 0.129 0.000 1.099 4 H CA -1.067 55.082 56.048 0.168 0.000 1.323 4 H CB 0.921 30.736 29.762 0.089 0.000 1.450 4 H HN 0.114 nan 8.280 nan 0.000 0.502 5 V N 2.515 122.571 119.914 0.235 0.000 2.531 5 V HA 0.247 4.366 4.120 -0.001 0.000 0.301 5 V C -0.090 176.073 176.094 0.116 0.000 1.034 5 V CA -0.769 61.590 62.300 0.099 0.000 0.865 5 V CB 1.732 33.530 31.823 -0.040 0.000 0.995 5 V HN 0.763 nan 8.190 nan 0.000 0.424 6 E N 3.127 123.373 120.200 0.077 0.000 2.222 6 E HA 0.684 5.034 4.350 -0.001 0.000 0.272 6 E C -1.076 175.590 176.600 0.110 0.000 0.982 6 E CA -0.413 56.036 56.400 0.082 0.000 0.842 6 E CB 2.078 31.804 29.700 0.042 0.000 1.144 6 E HN 0.675 nan 8.360 nan 0.000 0.397 7 I N 2.734 123.394 120.570 0.149 0.000 2.545 7 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 7 I C -1.451 174.783 176.117 0.195 0.000 1.040 7 I CA -1.036 60.374 61.300 0.184 0.000 1.068 7 I CB 1.540 39.670 38.000 0.217 0.000 1.251 7 I HN 0.265 nan 8.210 nan 0.000 0.424 8 V N 6.503 126.481 119.914 0.107 0.000 2.370 8 V HA 0.331 4.451 4.120 -0.001 0.000 0.279 8 V C 0.219 176.292 176.094 -0.035 0.000 1.029 8 V CA -0.461 61.861 62.300 0.037 0.000 0.870 8 V CB 1.179 33.023 31.823 0.036 0.000 0.984 8 V HN 0.752 nan 8.190 nan 0.000 0.451 12 A N -0.089 122.702 122.820 -0.049 0.000 1.902 12 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 12 A C 2.167 179.717 177.584 -0.056 0.000 1.181 12 A CA 2.150 54.160 52.037 -0.045 0.000 0.623 12 A CB -0.347 18.632 19.000 -0.035 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 R N -1.140 119.328 120.500 -0.053 0.000 2.049 13 R HA 0.003 4.342 4.340 -0.001 0.000 0.202 13 R C 1.668 177.924 176.300 -0.073 0.000 1.306 13 R CA 1.038 57.099 56.100 -0.066 0.000 1.107 13 R CB -0.828 29.439 30.300 -0.055 0.000 0.996 13 R HN 0.372 nan 8.270 nan 0.000 0.469 14 D N 0.020 120.380 120.400 -0.066 0.000 2.149 14 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 14 D C 1.547 177.816 176.300 -0.052 0.000 0.990 14 D CA 1.611 55.572 54.000 -0.065 0.000 0.839 14 D CB -0.286 40.506 40.800 -0.014 0.000 0.948 14 D HN 0.468 nan 8.370 nan 0.000 0.460 15 G N 0.216 108.986 108.800 -0.051 0.000 2.424 15 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.214 15 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.214 15 G C 1.598 176.465 174.900 -0.054 0.000 1.202 15 G CA 0.361 45.429 45.100 -0.053 0.000 0.793 15 G HN 0.260 nan 8.290 nan 0.000 0.534 16 L N 0.599 121.786 121.223 -0.059 0.000 2.131 16 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 16 L C 2.845 179.679 176.870 -0.059 0.000 1.092 16 L CA 1.655 56.454 54.840 -0.068 0.000 0.759 16 L CB -0.711 41.294 42.059 -0.089 0.000 0.903 16 L HN 0.358 nan 8.230 nan 0.000 0.435 17 Q N -0.469 119.296 119.800 -0.058 0.000 2.124 17 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 17 Q C 0.593 176.568 176.000 -0.042 0.000 0.977 17 Q CA 1.121 56.894 55.803 -0.050 0.000 0.850 17 Q CB 0.115 28.811 28.738 -0.070 0.000 0.901 17 Q HN 0.481 nan 8.270 nan 0.000 0.429 18 N N 1.606 120.280 118.700 -0.044 0.000 2.802 18 N HA 0.072 4.812 4.740 -0.001 0.000 0.288 18 N C -1.231 174.255 175.510 -0.040 0.000 1.268 18 N CA 0.246 53.272 53.050 -0.040 0.000 1.035 18 N CB 0.722 39.190 38.487 -0.032 0.000 1.353 18 N HN 0.138 nan 8.380 nan 0.000 0.522 19 E N 0.028 120.207 120.200 -0.036 0.000 2.278 19 E HA 0.196 4.545 4.350 -0.001 0.000 0.272 19 E C -0.553 176.036 176.600 -0.018 0.000 0.890 19 E CA -0.504 55.877 56.400 -0.032 0.000 0.770 19 E CB 1.100 30.777 29.700 -0.038 0.000 1.212 19 E HN -0.050 nan 8.360 nan 0.000 0.415 20 K N 3.872 124.262 120.400 -0.016 0.000 3.077 20 K HA 0.100 4.420 4.320 -0.001 0.000 0.269 20 K C 0.157 176.766 176.600 0.015 0.000 0.973 20 K CA 0.133 56.417 56.287 -0.005 0.000 1.162 20 K CB -0.573 31.919 32.500 -0.013 0.000 1.079 20 K HN 0.350 nan 8.250 nan 0.000 0.456 21 R N -1.124 119.392 120.500 0.027 0.000 2.692 21 R HA 0.311 4.650 4.340 -0.001 0.000 0.269 21 R C -1.675 174.683 176.300 0.097 0.000 1.030 21 R CA -0.954 55.181 56.100 0.058 0.000 0.882 21 R CB 0.566 30.883 30.300 0.027 0.000 1.250 21 R HN -0.033 nan 8.270 nan 0.000 0.465 22 F N 2.367 122.307 119.950 -0.016 0.000 2.385 22 F HA 0.467 4.992 4.527 -0.002 0.000 0.360 22 F C -0.755 175.037 175.800 -0.013 0.000 1.122 22 F CA -0.672 57.320 58.000 -0.013 0.000 1.090 22 F CB 1.477 40.472 39.000 -0.008 0.000 1.150 22 F HN 0.276 nan 8.300 nan 0.000 0.472 23 V N 8.333 127.896 119.914 -0.585 0.000 2.530 23 V HA 0.237 4.357 4.120 -0.001 0.000 0.282 23 V C -1.967 173.754 176.094 -0.622 0.000 1.048 23 V CA -1.805 60.238 62.300 -0.427 0.000 0.997 23 V CB 0.684 32.330 31.823 -0.297 0.000 0.987 23 V HN 0.673 nan 8.190 nan 0.000 0.477 24 P HA 0.022 nan 4.420 nan 0.000 0.264 24 P C 1.131 178.368 177.300 -0.104 0.000 1.183 24 P CA 0.456 63.527 63.100 -0.048 0.000 0.763 24 P CB 0.403 32.121 31.700 0.029 0.000 0.807 25 T N 2.364 116.917 114.554 -0.003 0.000 2.699 25 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 25 T C 1.764 176.463 174.700 -0.001 0.000 1.036 25 T CA 2.117 64.214 62.100 -0.005 0.000 1.147 25 T CB -0.638 68.276 68.868 0.077 0.000 0.862 25 T HN 0.483 nan 8.240 nan 0.000 0.446 26 A N 1.809 124.644 122.820 0.026 0.000 1.940 26 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 26 A C 2.110 179.723 177.584 0.049 0.000 1.176 26 A CA 1.781 53.838 52.037 0.034 0.000 0.631 26 A CB -0.554 18.472 19.000 0.043 0.000 0.814 26 A HN 0.372 nan 8.150 nan 0.000 0.446 27 D N -0.336 120.092 120.400 0.046 0.000 2.149 27 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 27 D C 1.921 178.289 176.300 0.114 0.000 0.972 27 D CA 1.096 55.160 54.000 0.107 0.000 0.835 27 D CB -0.217 40.600 40.800 0.028 0.000 0.966 27 D HN 0.487 nan 8.370 nan 0.000 0.476 28 K N 0.391 120.794 120.400 0.006 0.000 2.057 28 K HA -0.028 4.291 4.320 -0.001 0.000 0.206 28 K C 2.298 178.896 176.600 -0.003 0.000 1.050 28 K CA 0.616 56.892 56.287 -0.018 0.000 0.935 28 K CB -0.014 32.434 32.500 -0.088 0.000 0.715 28 K HN 0.169 nan 8.250 nan 0.000 0.439 29 I N 1.054 121.618 120.570 -0.009 0.000 2.226 29 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 29 I C 2.516 178.611 176.117 -0.036 0.000 1.100 29 I CA 1.060 62.345 61.300 -0.025 0.000 1.374 29 I CB -0.406 37.583 38.000 -0.019 0.000 1.057 29 I HN 0.141 nan 8.210 nan 0.000 0.413 30 A N 0.678 123.490 122.820 -0.014 0.000 1.930 30 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 30 A C 2.367 179.784 177.584 -0.279 0.000 1.175 30 A CA 1.208 53.185 52.037 -0.100 0.000 0.627 30 A CB -0.716 18.296 19.000 0.020 0.000 0.815 30 A HN 0.446 nan 8.150 nan 0.000 0.443 31 L N -0.526 120.619 121.223 -0.130 0.000 2.056 31 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 31 L C 2.288 179.100 176.870 -0.096 0.000 1.078 31 L CA 1.366 56.124 54.840 -0.137 0.000 0.749 31 L CB -0.194 41.953 42.059 0.146 0.000 0.901 31 L HN 0.415 nan 8.230 nan 0.000 0.433 32 I N -0.285 120.256 120.570 -0.047 0.000 2.353 32 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 32 I C 1.939 178.062 176.117 0.011 0.000 1.119 32 I CA 1.401 62.699 61.300 -0.004 0.000 1.417 32 I CB -0.427 37.574 38.000 0.002 0.000 1.078 32 I HN 0.370 nan 8.210 nan 0.000 0.421 33 N N 0.597 119.271 118.700 -0.043 0.000 2.166 33 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 33 N C 1.948 177.436 175.510 -0.036 0.000 1.019 33 N CA 0.858 53.888 53.050 -0.033 0.000 0.856 33 N CB -0.000 38.446 38.487 -0.068 0.000 0.993 33 N HN 0.291 nan 8.380 nan 0.000 0.426 34 R N 0.766 121.202 120.500 -0.107 0.000 2.062 34 R HA 0.031 4.370 4.340 -0.001 0.000 0.229 34 R C 2.182 178.491 176.300 0.015 0.000 1.128 34 R CA 0.798 56.840 56.100 -0.096 0.000 0.960 34 R CB -0.305 29.861 30.300 -0.223 0.000 0.855 34 R HN 0.196 nan 8.270 nan 0.000 0.432 35 L N 0.331 121.587 121.223 0.054 0.000 2.079 35 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 35 L C 2.171 179.200 176.870 0.265 0.000 1.081 35 L CA 1.124 56.081 54.840 0.196 0.000 0.752 35 L CB -0.467 41.648 42.059 0.093 0.000 0.896 35 L HN 0.161 nan 8.230 nan 0.000 0.433 36 S N -0.512 115.296 115.700 0.180 0.000 2.442 36 S HA -0.142 4.327 4.470 -0.001 0.000 0.236 36 S C 1.076 175.757 174.600 0.136 0.000 1.007 36 S CA 1.107 59.424 58.200 0.195 0.000 0.965 36 S CB -0.210 63.132 63.200 0.236 0.000 0.773 36 S HN 0.431 nan 8.310 nan 0.000 0.504 37 D N -0.209 120.246 120.400 0.093 0.000 2.342 37 D HA 0.209 4.848 4.640 -0.001 0.000 0.221 37 D C 0.865 177.179 176.300 0.024 0.000 1.101 37 D CA 0.032 54.061 54.000 0.048 0.000 0.837 37 D CB -0.079 40.735 40.800 0.023 0.000 0.938 37 D HN 0.338 nan 8.370 nan 0.000 0.508 38 C N -0.642 118.679 119.300 0.035 0.000 2.533 38 C HA 0.377 4.836 4.460 -0.001 0.000 0.272 38 C C 1.924 176.801 174.990 -0.188 0.000 1.371 38 C CA 0.655 59.622 59.018 -0.085 0.000 1.758 38 C CB -0.267 27.401 27.740 -0.121 0.000 1.972 38 C HN 0.556 nan 8.230 nan 0.000 0.522 39 G N -1.388 107.339 108.800 -0.121 0.000 2.205 39 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.180 39 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.180 39 G C -0.161 174.685 174.900 -0.090 0.000 1.004 39 G CA -0.507 44.529 45.100 -0.107 0.000 0.670 39 G HN 0.414 nan 8.290 nan 0.000 0.496 40 Y N 0.405 120.701 120.300 -0.007 0.000 2.578 40 Y HA 0.416 4.965 4.550 -0.001 0.000 0.339 40 Y C 1.706 177.576 175.900 -0.050 0.000 1.231 40 Y CA 0.809 58.896 58.100 -0.022 0.000 1.461 40 Y CB 0.982 39.421 38.460 -0.034 0.000 1.323 40 Y HN 0.182 nan 8.280 nan 0.000 0.590 41 A N 3.062 125.958 122.820 0.127 0.000 1.997 41 A HA 0.206 4.525 4.320 -0.001 0.000 0.212 41 A C 0.671 178.239 177.584 -0.027 0.000 1.178 41 A CA 0.364 52.419 52.037 0.030 0.000 0.698 41 A CB 0.193 19.209 19.000 0.026 0.000 0.842 41 A HN 0.691 nan 8.150 nan 0.000 0.458 42 R N -0.768 119.730 120.500 -0.004 0.000 2.686 42 R HA 0.744 5.083 4.340 -0.001 0.000 0.286 42 R C -1.729 174.494 176.300 -0.129 0.000 0.969 42 R CA -0.378 55.679 56.100 -0.072 0.000 0.898 42 R CB 1.831 32.124 30.300 -0.013 0.000 1.183 42 R HN 0.211 nan 8.270 nan 0.000 0.456 43 I N 1.044 121.505 120.570 -0.183 0.000 2.607 43 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 43 I C -0.506 175.590 176.117 -0.036 0.000 1.129 43 I CA -0.566 60.629 61.300 -0.175 0.000 1.042 43 I CB 2.809 40.695 38.000 -0.190 0.000 1.242 43 I HN 0.533 nan 8.210 nan 0.000 0.421 44 E N 4.544 124.737 120.200 -0.011 0.000 1.963 44 E HA 0.385 4.735 4.350 -0.001 0.000 0.274 44 E C 0.768 177.392 176.600 0.040 0.000 1.061 44 E CA -0.105 56.326 56.400 0.052 0.000 0.847 44 E CB 1.228 30.976 29.700 0.080 0.000 1.083 44 E HN 0.789 nan 8.360 nan 0.000 0.402 45 A N 3.589 126.461 122.820 0.086 0.000 1.933 45 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 45 A C 1.259 178.824 177.584 -0.031 0.000 1.175 45 A CA 1.663 53.734 52.037 0.058 0.000 0.628 45 A CB 0.136 19.198 19.000 0.103 0.000 0.814 45 A HN 0.600 nan 8.150 nan 0.000 0.444 46 T N -3.477 111.037 114.554 -0.067 0.000 2.661 46 T HA 0.455 4.805 4.350 -0.001 0.000 0.303 46 T C -1.611 172.977 174.700 -0.186 0.000 1.658 46 T CA 0.320 62.324 62.100 -0.159 0.000 0.974 46 T CB 0.822 69.528 68.868 -0.270 0.000 1.857 46 T HN 0.485 nan 8.240 nan 0.000 0.475 47 S N -0.173 115.369 115.700 -0.263 0.000 2.547 47 S HA 0.717 5.186 4.470 -0.001 0.000 0.281 47 S C -1.508 172.915 174.600 -0.296 0.000 1.118 47 S CA -0.480 57.608 58.200 -0.187 0.000 0.947 47 S CB 0.742 63.890 63.200 -0.087 0.000 1.053 47 S HN 0.472 nan 8.310 nan 0.000 0.482 48 F N 3.558 123.553 119.950 0.075 0.000 2.899 48 F HA 0.376 4.902 4.527 -0.001 0.000 0.308 48 F C 0.340 176.190 175.800 0.084 0.000 1.221 48 F CA -0.327 57.714 58.000 0.068 0.000 1.265 48 F CB 0.806 39.841 39.000 0.059 0.000 1.253 48 F HN 0.343 nan 8.300 nan 0.000 0.534 49 V N 0.065 120.090 119.914 0.184 0.000 2.732 49 V HA 0.486 4.605 4.120 -0.001 0.000 0.310 49 V C 0.439 176.616 176.094 0.139 0.000 1.053 49 V CA -0.722 61.688 62.300 0.184 0.000 0.957 49 V CB 1.930 33.865 31.823 0.187 0.000 1.018 49 V HN 0.286 nan 8.190 nan 0.000 0.452 50 S N 5.668 121.426 115.700 0.098 0.000 3.116 50 S HA 0.027 4.496 4.470 -0.001 0.000 0.367 50 S C -1.517 173.130 174.600 0.079 0.000 1.202 50 S CA 0.385 58.596 58.200 0.018 0.000 1.018 50 S CB 0.366 63.461 63.200 -0.175 0.000 0.726 50 S HN 0.774 nan 8.310 nan 0.000 0.506 51 P HA -0.034 nan 4.420 nan 0.000 0.225 51 P C 1.089 178.437 177.300 0.079 0.000 1.148 51 P CA 0.760 63.902 63.100 0.070 0.000 0.779 51 P CB 0.181 31.908 31.700 0.045 0.000 0.780 52 K N -2.205 118.235 120.400 0.067 0.000 2.243 52 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 52 K C 1.471 178.232 176.600 0.269 0.000 1.051 52 K CA 0.856 57.206 56.287 0.105 0.000 0.970 52 K CB -0.475 32.045 32.500 0.034 0.000 0.755 52 K HN 0.265 nan 8.250 nan 0.000 0.465 53 W N 0.363 121.674 121.300 0.017 0.000 2.863 53 W HA 0.126 4.785 4.660 -0.002 0.000 0.258 53 W C 0.455 176.977 176.519 0.006 0.000 1.298 53 W CA -0.190 57.163 57.345 0.012 0.000 1.451 53 W CB 0.349 29.823 29.460 0.024 0.000 1.107 53 W HN -0.313 nan 8.180 nan 0.000 0.641 54 V N 3.153 123.200 119.914 0.221 0.000 2.944 54 V HA 0.192 4.311 4.120 -0.001 0.000 0.259 54 V C -1.650 174.512 176.094 0.114 0.000 0.849 54 V CA -1.164 61.210 62.300 0.123 0.000 0.976 54 V CB 1.373 33.249 31.823 0.089 0.000 0.997 54 V HN -0.250 nan 8.190 nan 0.000 0.498 55 P HA -0.150 nan 4.420 nan 0.000 0.222 55 P C 1.119 178.556 177.300 0.229 0.000 1.147 55 P CA 1.098 64.271 63.100 0.122 0.000 0.790 55 P CB 0.485 32.230 31.700 0.075 0.000 0.780 56 Q N -0.057 119.861 119.800 0.196 0.000 2.248 56 Q HA -0.070 4.269 4.340 -0.001 0.000 0.208 56 Q C 1.719 177.794 176.000 0.125 0.000 0.984 56 Q CA 1.221 57.142 55.803 0.197 0.000 0.875 56 Q CB -0.650 28.120 28.738 0.054 0.000 0.910 56 Q HN 0.345 nan 8.270 nan 0.000 0.433 57 L N -1.174 120.109 121.223 0.100 0.000 3.066 57 L HA 0.402 4.741 4.340 -0.001 0.000 0.265 57 L C 1.296 178.208 176.870 0.071 0.000 1.232 57 L CA -0.135 54.725 54.840 0.033 0.000 1.031 57 L CB 0.085 42.118 42.059 -0.043 0.000 1.379 57 L HN 0.056 nan 8.230 nan 0.000 0.563 58 A N 0.716 123.639 122.820 0.171 0.000 2.131 58 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 58 A C 1.499 179.161 177.584 0.129 0.000 1.158 58 A CA 1.728 53.844 52.037 0.132 0.000 0.665 58 A CB -0.383 18.683 19.000 0.109 0.000 0.795 58 A HN 0.594 nan 8.150 nan 0.000 0.460 59 D N -0.271 120.232 120.400 0.172 0.000 2.434 59 D HA 0.020 4.659 4.640 -0.001 0.000 0.232 59 D C 1.344 177.666 176.300 0.036 0.000 1.166 59 D CA 0.685 54.765 54.000 0.132 0.000 0.830 59 D CB -0.815 40.107 40.800 0.203 0.000 0.960 59 D HN 0.398 nan 8.370 nan 0.000 0.497 60 S N 0.185 115.861 115.700 -0.039 0.000 2.400 60 S HA -0.293 4.176 4.470 -0.001 0.000 0.232 60 S C 1.977 176.522 174.600 -0.091 0.000 1.025 60 S CA 0.736 58.803 58.200 -0.222 0.000 0.993 60 S CB -0.367 62.467 63.200 -0.610 0.000 0.808 60 S HN 0.308 nan 8.310 nan 0.000 0.478 61 R N 1.385 121.966 120.500 0.134 0.000 2.066 61 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 61 R C 2.353 178.729 176.300 0.127 0.000 1.131 61 R CA 1.590 57.839 56.100 0.249 0.000 0.955 61 R CB -0.175 30.267 30.300 0.237 0.000 0.851 61 R HN 0.539 nan 8.270 nan 0.000 0.432 62 E N 0.469 120.720 120.200 0.084 0.000 2.051 62 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 62 E C 1.394 178.013 176.600 0.032 0.000 0.991 62 E CA 0.528 56.962 56.400 0.058 0.000 0.799 62 E CB -0.833 28.902 29.700 0.058 0.000 0.748 62 E HN 0.117 nan 8.360 nan 0.000 0.449 66 G N 0.054 108.843 108.800 -0.019 0.000 2.603 66 G HA2 0.312 4.272 3.960 -0.001 0.000 0.214 66 G HA3 0.312 4.272 3.960 -0.001 0.000 0.214 66 G C 0.704 175.569 174.900 -0.058 0.000 1.140 66 G CA 0.538 45.621 45.100 -0.028 0.000 0.800 66 G HN 0.307 nan 8.290 nan 0.000 0.533 67 I N 1.393 121.907 120.570 -0.095 0.000 2.892 67 I HA 0.166 4.335 4.170 -0.001 0.000 0.287 67 I C 0.640 176.654 176.117 -0.172 0.000 1.205 67 I CA -0.379 60.828 61.300 -0.156 0.000 1.409 67 I CB 0.757 38.599 38.000 -0.263 0.000 1.367 67 I HN 0.295 nan 8.210 nan 0.000 0.597 68 R N 5.103 125.507 120.500 -0.160 0.000 2.407 68 R HA 0.503 4.842 4.340 -0.001 0.000 0.303 68 R C -0.741 175.467 176.300 -0.155 0.000 0.981 68 R CA -0.675 55.355 56.100 -0.116 0.000 0.905 68 R CB 0.836 31.105 30.300 -0.050 0.000 1.099 68 R HN 0.287 nan 8.270 nan 0.000 0.459 69 R N 2.988 123.431 120.500 -0.096 0.000 2.235 69 R HA 0.210 4.550 4.340 -0.001 0.000 0.338 69 R C 0.385 176.770 176.300 0.142 0.000 1.087 69 R CA 0.000 56.114 56.100 0.023 0.000 0.948 69 R CB 1.061 31.380 30.300 0.032 0.000 1.099 69 R HN 0.955 nan 8.270 nan 0.000 0.483 70 A N 2.007 124.980 122.820 0.255 0.000 2.186 70 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 70 A C 1.214 178.870 177.584 0.120 0.000 1.159 70 A CA 1.311 53.445 52.037 0.161 0.000 0.680 70 A CB -0.297 18.802 19.000 0.165 0.000 0.787 70 A HN 0.869 nan 8.150 nan 0.000 0.467 71 D N -3.245 117.245 120.400 0.149 0.000 2.614 71 D HA -0.206 4.433 4.640 -0.001 0.000 0.182 71 D C 1.122 177.461 176.300 0.064 0.000 1.067 71 D CA 1.710 55.768 54.000 0.097 0.000 1.053 71 D CB -1.440 39.396 40.800 0.060 0.000 1.117 71 D HN 0.592 nan 8.370 nan 0.000 0.438 72 G N -0.245 108.588 108.800 0.054 0.000 3.277 72 G HA2 0.424 4.384 3.960 -0.001 0.000 0.243 72 G HA3 0.424 4.384 3.960 -0.001 0.000 0.243 72 G C 0.272 175.169 174.900 -0.005 0.000 1.107 72 G CA 0.481 45.596 45.100 0.024 0.000 0.771 72 G HN 0.257 nan 8.290 nan 0.000 0.544 73 V N 0.338 120.235 119.914 -0.029 0.000 2.604 73 V HA 0.505 4.625 4.120 -0.001 0.000 0.305 73 V C -0.505 175.405 176.094 -0.307 0.000 1.043 73 V CA -1.142 61.046 62.300 -0.186 0.000 0.888 73 V CB 1.921 33.566 31.823 -0.298 0.000 0.995 73 V HN 0.140 nan 8.190 nan 0.000 0.429 74 R N 2.936 123.262 120.500 -0.290 0.000 2.229 74 R HA 0.511 4.850 4.340 -0.001 0.000 0.328 74 R C -1.476 174.628 176.300 -0.327 0.000 1.009 74 R CA -0.209 55.775 56.100 -0.194 0.000 0.864 74 R CB 0.684 30.943 30.300 -0.067 0.000 1.085 74 R HN 0.616 nan 8.270 nan 0.000 0.453 75 Y N 1.393 121.723 120.300 0.051 0.000 2.353 75 Y HA 0.283 4.832 4.550 -0.001 0.000 0.340 75 Y C 0.525 176.467 175.900 0.070 0.000 0.972 75 Y CA -0.492 57.637 58.100 0.049 0.000 1.157 75 Y CB 1.310 39.798 38.460 0.046 0.000 1.157 75 Y HN 0.581 nan 8.280 nan 0.000 0.495 76 S N 2.243 118.042 115.700 0.164 0.000 2.681 76 S HA 0.850 5.319 4.470 -0.001 0.000 0.299 76 S C -0.909 173.789 174.600 0.163 0.000 1.113 76 S CA -0.800 57.496 58.200 0.160 0.000 1.013 76 S CB 2.090 65.369 63.200 0.132 0.000 1.076 76 S HN 0.502 nan 8.310 nan 0.000 0.534 77 V N 1.308 121.333 119.914 0.185 0.000 2.925 77 V HA 0.625 4.745 4.120 -0.001 0.000 0.311 77 V C -1.218 175.001 176.094 0.208 0.000 1.104 77 V CA -1.121 61.278 62.300 0.165 0.000 0.954 77 V CB 1.933 33.883 31.823 0.211 0.000 1.022 77 V HN 1.023 nan 8.190 nan 0.000 0.427 78 L N 6.081 127.404 121.223 0.167 0.000 2.380 78 L HA 0.634 4.973 4.340 -0.001 0.000 0.273 78 L C -0.629 176.405 176.870 0.274 0.000 1.138 78 L CA 0.573 55.540 54.840 0.212 0.000 0.832 78 L CB 1.398 43.511 42.059 0.089 0.000 1.124 78 L HN 0.524 nan 8.230 nan 0.000 0.454 79 V N 7.494 127.610 119.914 0.337 0.000 2.443 79 V HA 0.395 4.514 4.120 -0.001 0.000 0.293 79 V C -1.659 174.656 176.094 0.369 0.000 1.021 79 V CA -0.675 61.831 62.300 0.344 0.000 0.848 79 V CB 1.582 33.597 31.823 0.321 0.000 0.998 79 V HN 0.789 nan 8.190 nan 0.000 0.424 80 P HA 0.040 nan 4.420 nan 0.000 0.226 80 P C -0.117 177.268 177.300 0.141 0.000 1.161 80 P CA 0.861 64.174 63.100 0.356 0.000 0.804 80 P CB 0.599 32.548 31.700 0.415 0.000 0.829 84 G N 0.544 109.386 108.800 0.071 0.000 2.408 84 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 84 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 84 G C 1.350 176.276 174.900 0.044 0.000 1.150 84 G CA 1.189 46.348 45.100 0.099 0.000 0.776 84 G HN 0.224 nan 8.290 nan 0.000 0.542 85 Y N 1.633 121.932 120.300 -0.001 0.000 2.165 85 Y HA -0.108 4.441 4.550 -0.001 0.000 0.286 85 Y C 2.727 178.571 175.900 -0.093 0.000 1.155 85 Y CA 1.810 59.901 58.100 -0.015 0.000 1.164 85 Y CB -0.034 38.428 38.460 0.003 0.000 0.978 85 Y HN 0.162 nan 8.280 nan 0.000 0.513 86 E N 0.251 120.299 120.200 -0.254 0.000 2.058 86 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 86 E C 2.445 178.778 176.600 -0.445 0.000 0.997 86 E CA 1.253 57.447 56.400 -0.343 0.000 0.801 86 E CB -0.741 28.858 29.700 -0.168 0.000 0.746 86 E HN 0.554 nan 8.360 nan 0.000 0.450 87 A N 1.441 123.964 122.820 -0.496 0.000 1.902 87 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 87 A C 2.426 179.381 177.584 -1.048 0.000 1.181 87 A CA 2.192 53.744 52.037 -0.809 0.000 0.623 87 A CB -0.591 17.769 19.000 -1.067 0.000 0.818 87 A HN 0.276 nan 8.150 nan 0.000 0.443 88 A N -0.251 122.069 122.820 -0.833 0.000 1.933 88 A HA 0.169 4.489 4.320 -0.001 0.000 0.218 88 A C 2.467 179.865 177.584 -0.310 0.000 1.175 88 A CA 2.033 53.861 52.037 -0.349 0.000 0.628 88 A CB -0.905 18.100 19.000 0.007 0.000 0.814 88 A HN 1.054 nan 8.150 nan 0.000 0.444 89 A N -0.358 122.157 122.820 -0.508 0.000 1.969 89 A HA 0.259 4.578 4.320 -0.001 0.000 0.218 89 A C 2.422 179.759 177.584 -0.412 0.000 1.169 89 A CA 1.741 53.508 52.037 -0.450 0.000 0.635 89 A CB -0.787 17.859 19.000 -0.591 0.000 0.810 89 A HN 0.977 nan 8.150 nan 0.000 0.445 90 A N -0.276 122.291 122.820 -0.420 0.000 1.968 90 A HA 0.300 4.619 4.320 -0.001 0.000 0.217 90 A C 2.213 179.552 177.584 -0.409 0.000 1.169 90 A CA 1.514 53.312 52.037 -0.399 0.000 0.638 90 A CB -0.671 18.145 19.000 -0.306 0.000 0.812 90 A HN 1.023 nan 8.150 nan 0.000 0.446 91 A N -1.674 120.989 122.820 -0.260 0.000 2.259 91 A HA 0.190 4.510 4.320 -0.001 0.000 0.208 91 A C 0.559 178.185 177.584 0.070 0.000 1.201 91 A CA 0.401 52.431 52.037 -0.012 0.000 0.824 91 A CB -0.668 18.470 19.000 0.230 0.000 0.838 91 A HN 0.601 nan 8.150 nan 0.000 0.485 92 H N -2.008 117.063 119.070 0.001 0.000 2.756 92 H HA -0.186 4.369 4.556 -0.001 0.000 0.315 92 H C 0.587 175.953 175.328 0.063 0.000 1.210 92 H CA 0.530 56.590 56.048 0.019 0.000 1.150 92 H CB -2.038 27.735 29.762 0.018 0.000 1.463 92 H HN 0.745 nan 8.280 nan 0.000 0.427 93 A N 0.520 123.418 122.820 0.131 0.000 2.425 93 A HA 0.157 4.476 4.320 -0.001 0.000 0.249 93 A C 1.283 178.964 177.584 0.161 0.000 1.084 93 A CA 0.054 52.195 52.037 0.175 0.000 0.781 93 A CB 0.539 19.651 19.000 0.187 0.000 1.019 93 A HN 0.273 nan 8.150 nan 0.000 0.490 94 D N 0.808 121.315 120.400 0.179 0.000 2.162 94 D HA 0.031 4.670 4.640 -0.001 0.000 0.203 94 D C 0.423 176.792 176.300 0.115 0.000 0.967 94 D CA 1.368 55.452 54.000 0.140 0.000 0.840 94 D CB 0.375 41.257 40.800 0.136 0.000 0.972 94 D HN 0.779 nan 8.370 nan 0.000 0.482 95 E N -0.526 119.754 120.200 0.132 0.000 2.446 95 E HA 0.417 4.766 4.350 -0.001 0.000 0.276 95 E C -0.709 175.993 176.600 0.171 0.000 0.969 95 E CA -0.775 55.702 56.400 0.129 0.000 0.800 95 E CB 2.570 32.330 29.700 0.100 0.000 1.341 95 E HN -0.195 nan 8.360 nan 0.000 0.460 96 I N 0.544 121.222 120.570 0.180 0.000 2.846 96 I HA 0.724 4.893 4.170 -0.001 0.000 0.307 96 I C -0.627 175.596 176.117 0.177 0.000 1.053 96 I CA -0.887 60.538 61.300 0.209 0.000 1.050 96 I CB 1.555 39.697 38.000 0.236 0.000 1.239 96 I HN 0.619 nan 8.210 nan 0.000 0.439 97 A N 3.838 126.780 122.820 0.205 0.000 2.437 97 A HA 0.726 5.045 4.320 -0.001 0.000 0.293 97 A C -0.786 176.966 177.584 0.280 0.000 1.038 97 A CA -0.512 51.644 52.037 0.199 0.000 0.708 97 A CB 1.526 20.690 19.000 0.272 0.000 1.251 97 A HN 0.561 nan 8.150 nan 0.000 0.409 98 V N -0.103 119.951 119.914 0.233 0.000 2.994 98 V HA 1.007 5.127 4.120 -0.001 0.000 0.318 98 V C -0.550 175.792 176.094 0.412 0.000 1.085 98 V CA -1.008 61.461 62.300 0.283 0.000 0.998 98 V CB 1.338 33.219 31.823 0.098 0.000 1.063 98 V HN 1.408 nan 8.190 nan 0.000 0.447 99 F N 1.857 121.893 119.950 0.144 0.000 2.588 99 F HA 0.938 5.465 4.527 -0.001 0.000 0.310 99 F C -0.862 174.994 175.800 0.093 0.000 1.082 99 F CA -1.329 56.761 58.000 0.151 0.000 0.929 99 F CB 1.402 40.490 39.000 0.147 0.000 1.254 99 F HN 0.854 nan 8.300 nan 0.000 0.455 100 I N -0.611 120.040 120.570 0.134 0.000 3.279 100 I HA 0.822 4.992 4.170 -0.001 0.000 0.315 100 I C -1.403 174.784 176.117 0.117 0.000 1.225 100 I CA -0.965 60.350 61.300 0.026 0.000 0.947 100 I CB 2.045 40.024 38.000 -0.036 0.000 1.293 100 I HN 0.726 nan 8.210 nan 0.000 0.468 101 S N 0.636 116.397 115.700 0.101 0.000 2.568 101 S HA 0.786 5.255 4.470 -0.001 0.000 0.302 101 S C 0.474 175.098 174.600 0.040 0.000 1.082 101 S CA -0.020 58.241 58.200 0.101 0.000 1.009 101 S CB 1.881 65.230 63.200 0.248 0.000 1.069 101 S HN 0.935 nan 8.310 nan 0.000 0.500 102 A N 2.308 125.128 122.820 0.001 0.000 2.218 102 A HA 0.338 4.657 4.320 -0.001 0.000 0.209 102 A C 0.955 178.544 177.584 0.009 0.000 1.168 102 A CA 0.311 52.344 52.037 -0.006 0.000 0.804 102 A CB -0.264 18.721 19.000 -0.025 0.000 0.834 102 A HN 0.749 nan 8.150 nan 0.000 0.482 103 S N -0.242 115.478 115.700 0.033 0.000 2.433 103 S HA 0.319 4.788 4.470 -0.001 0.000 0.310 103 S C 0.653 175.304 174.600 0.086 0.000 1.097 103 S CA -0.565 57.672 58.200 0.063 0.000 1.103 103 S CB 0.727 63.979 63.200 0.087 0.000 0.992 103 S HN 0.315 nan 8.310 nan 0.000 0.469 104 E N 4.027 124.256 120.200 0.048 0.000 2.085 104 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 104 E C 1.979 178.579 176.600 0.001 0.000 0.994 104 E CA 1.540 57.954 56.400 0.023 0.000 0.801 104 E CB -0.655 29.051 29.700 0.010 0.000 0.743 104 E HN 0.894 nan 8.360 nan 0.000 0.453 105 G N 0.065 108.874 108.800 0.014 0.000 2.408 105 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 105 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 105 G C 1.464 176.216 174.900 -0.247 0.000 1.150 105 G CA 0.313 45.368 45.100 -0.075 0.000 0.776 105 G HN 0.246 nan 8.290 nan 0.000 0.542 106 F N 1.265 121.107 119.950 -0.180 0.000 2.293 106 F HA 0.073 4.599 4.527 -0.001 0.000 0.297 106 F C 2.850 178.567 175.800 -0.138 0.000 1.089 106 F CA 1.360 59.257 58.000 -0.171 0.000 1.377 106 F CB -0.051 38.983 39.000 0.057 0.000 1.051 106 F HN 0.189 nan 8.300 nan 0.000 0.511 107 S N 0.921 116.658 115.700 0.062 0.000 2.348 107 S HA -0.237 4.232 4.470 -0.001 0.000 0.221 107 S C 1.980 176.513 174.600 -0.111 0.000 1.033 107 S CA 1.642 59.850 58.200 0.014 0.000 1.010 107 S CB -0.580 62.642 63.200 0.037 0.000 0.891 107 S HN 0.554 nan 8.310 nan 0.000 0.442 108 K N 0.355 120.676 120.400 -0.132 0.000 2.569 108 K HA 0.270 4.589 4.320 -0.001 0.000 0.193 108 K C 1.115 177.578 176.600 -0.229 0.000 1.026 108 K CA 0.745 56.949 56.287 -0.137 0.000 1.093 108 K CB -0.002 32.437 32.500 -0.102 0.000 0.849 108 K HN 0.345 nan 8.250 nan 0.000 0.509 109 A N 0.606 123.201 122.820 -0.374 0.000 2.226 109 A HA 0.064 4.384 4.320 -0.001 0.000 0.207 109 A C 1.612 178.888 177.584 -0.513 0.000 1.293 109 A CA 0.181 51.924 52.037 -0.489 0.000 0.968 109 A CB -0.004 18.492 19.000 -0.840 0.000 1.044 109 A HN 0.396 nan 8.150 nan 0.000 0.493 110 N N -0.627 117.750 118.700 -0.537 0.000 2.545 110 N HA 0.104 4.843 4.740 -0.001 0.000 0.190 110 N C 0.924 176.282 175.510 -0.254 0.000 1.043 110 N CA 1.015 53.777 53.050 -0.479 0.000 0.879 110 N CB 0.096 38.247 38.487 -0.559 0.000 1.210 110 N HN 0.206 nan 8.380 nan 0.000 0.437 111 I N 0.210 120.728 120.570 -0.086 0.000 3.941 111 I HA 0.239 4.408 4.170 -0.001 0.000 0.321 111 I C 0.054 176.234 176.117 0.103 0.000 1.284 111 I CA 0.049 61.399 61.300 0.084 0.000 1.226 111 I CB -0.464 37.555 38.000 0.033 0.000 1.045 111 I HN 0.151 nan 8.210 nan 0.000 0.420 112 N N 1.398 120.091 118.700 -0.011 0.000 2.746 112 N HA -0.192 4.547 4.740 -0.001 0.000 0.250 112 N C -0.698 174.829 175.510 0.029 0.000 1.055 112 N CA 0.785 53.849 53.050 0.023 0.000 0.699 112 N CB -1.141 37.443 38.487 0.161 0.000 0.919 112 N HN 0.631 nan 8.380 nan 0.000 0.548 113 C N -2.598 116.697 119.300 -0.009 0.000 3.176 113 C HA 0.747 5.207 4.460 -0.001 0.000 0.343 113 C C 0.718 175.695 174.990 -0.023 0.000 1.332 113 C CA -0.403 58.609 59.018 -0.010 0.000 1.200 113 C CB 0.616 28.356 27.740 -0.000 0.000 1.440 113 C HN 0.716 nan 8.230 nan 0.000 0.458 114 T N -0.436 114.106 114.554 -0.020 0.000 2.813 114 T HA 0.424 4.773 4.350 -0.001 0.000 0.297 114 T C 1.231 175.921 174.700 -0.017 0.000 1.036 114 T CA -0.117 61.972 62.100 -0.018 0.000 1.044 114 T CB 0.369 69.228 68.868 -0.015 0.000 0.993 114 T HN 0.693 nan 8.240 nan 0.000 0.535 115 I N 1.204 121.767 120.570 -0.010 0.000 2.163 115 I HA -0.160 4.010 4.170 -0.001 0.000 0.243 115 I C 3.039 179.143 176.117 -0.021 0.000 1.085 115 I CA 1.755 63.048 61.300 -0.011 0.000 1.347 115 I CB -0.934 37.064 38.000 -0.002 0.000 1.044 115 I HN 0.881 nan 8.210 nan 0.000 0.408 116 A N 0.339 123.149 122.820 -0.017 0.000 1.933 116 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 116 A C 2.183 179.752 177.584 -0.024 0.000 1.175 116 A CA 1.742 53.767 52.037 -0.019 0.000 0.628 116 A CB -0.560 18.431 19.000 -0.014 0.000 0.814 116 A HN 0.471 nan 8.150 nan 0.000 0.444 117 E N 0.068 120.254 120.200 -0.024 0.000 2.152 117 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 117 E C 2.304 178.882 176.600 -0.038 0.000 0.983 117 E CA 1.195 57.580 56.400 -0.026 0.000 0.818 117 E CB -0.118 29.571 29.700 -0.020 0.000 0.758 117 E HN 0.811 nan 8.360 nan 0.000 0.467 118 S N 0.470 116.141 115.700 -0.048 0.000 2.428 118 S HA -0.060 4.409 4.470 -0.001 0.000 0.230 118 S C 1.974 176.525 174.600 -0.082 0.000 1.014 118 S CA 0.474 58.627 58.200 -0.078 0.000 0.957 118 S CB -0.228 62.914 63.200 -0.097 0.000 0.784 118 S HN 0.154 nan 8.310 nan 0.000 0.499 119 I N 1.566 122.099 120.570 -0.060 0.000 2.333 119 I HA -0.067 4.103 4.170 -0.001 0.000 0.246 119 I C 2.810 178.899 176.117 -0.048 0.000 1.106 119 I CA 1.161 62.427 61.300 -0.056 0.000 1.411 119 I CB -0.276 37.698 38.000 -0.043 0.000 1.082 119 I HN 0.323 nan 8.210 nan 0.000 0.420 120 E N 0.675 120.851 120.200 -0.039 0.000 2.051 120 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 120 E C 2.294 178.872 176.600 -0.036 0.000 0.991 120 E CA 1.071 57.451 56.400 -0.033 0.000 0.799 120 E CB -0.142 29.542 29.700 -0.026 0.000 0.748 120 E HN 0.291 nan 8.360 nan 0.000 0.449 121 R N 0.618 121.094 120.500 -0.040 0.000 2.120 121 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 121 R C 1.980 178.252 176.300 -0.046 0.000 1.123 121 R CA 0.882 56.959 56.100 -0.039 0.000 0.975 121 R CB -0.069 30.206 30.300 -0.040 0.000 0.866 121 R HN 0.126 nan 8.270 nan 0.000 0.446 122 L N 0.714 121.901 121.223 -0.059 0.000 2.395 122 L HA 0.007 4.346 4.340 -0.001 0.000 0.218 122 L C 2.297 179.132 176.870 -0.059 0.000 1.130 122 L CA 1.174 55.975 54.840 -0.064 0.000 0.826 122 L CB -0.319 41.691 42.059 -0.081 0.000 0.941 122 L HN 0.132 nan 8.230 nan 0.000 0.451 123 S N 0.328 115.997 115.700 -0.051 0.000 2.370 123 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 123 S C -0.217 174.350 174.600 -0.054 0.000 1.033 123 S CA 1.801 59.973 58.200 -0.046 0.000 1.011 123 S CB -0.860 62.319 63.200 -0.035 0.000 0.852 123 S HN 0.361 nan 8.310 nan 0.000 0.457 124 P HA 0.018 nan 4.420 nan 0.000 0.218 124 P C 1.828 179.068 177.300 -0.099 0.000 1.152 124 P CA 1.471 64.535 63.100 -0.060 0.000 0.826 124 P CB -0.470 31.206 31.700 -0.040 0.000 0.790 125 V N -1.920 117.932 119.914 -0.103 0.000 2.358 125 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 125 V C 2.504 178.432 176.094 -0.276 0.000 1.047 125 V CA 1.434 63.628 62.300 -0.177 0.000 1.035 125 V CB -1.774 30.000 31.823 -0.083 0.000 0.658 125 V HN -0.080 nan 8.190 nan 0.000 0.452 126 I N 1.697 122.169 120.570 -0.163 0.000 2.394 126 I HA -0.039 4.130 4.170 -0.001 0.000 0.251 126 I C 2.729 178.758 176.117 -0.148 0.000 1.136 126 I CA 1.497 62.713 61.300 -0.139 0.000 1.425 126 I CB -0.959 36.996 38.000 -0.075 0.000 1.079 126 I HN 0.460 nan 8.210 nan 0.000 0.425 127 G N 0.605 109.326 108.800 -0.131 0.000 2.402 127 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.216 127 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.216 127 G C 1.895 176.715 174.900 -0.133 0.000 1.162 127 G CA 0.740 45.779 45.100 -0.100 0.000 0.777 127 G HN 0.463 nan 8.290 nan 0.000 0.539 128 A N 1.229 123.920 122.820 -0.215 0.000 1.902 128 A HA 0.238 4.558 4.320 -0.001 0.000 0.217 128 A C 2.808 180.207 177.584 -0.307 0.000 1.181 128 A CA 2.308 54.203 52.037 -0.238 0.000 0.623 128 A CB -0.792 18.025 19.000 -0.305 0.000 0.818 128 A HN 0.751 nan 8.150 nan 0.000 0.443 129 A N 0.038 122.531 122.820 -0.545 0.000 1.877 129 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 129 A C 2.118 179.669 177.584 -0.055 0.000 1.186 129 A CA 1.537 53.392 52.037 -0.303 0.000 0.620 129 A CB -0.645 18.191 19.000 -0.274 0.000 0.822 129 A HN 0.492 nan 8.150 nan 0.000 0.443 130 I N 0.041 120.572 120.570 -0.066 0.000 2.264 130 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 130 I C 2.425 178.541 176.117 -0.000 0.000 1.111 130 I CA 1.715 63.006 61.300 -0.016 0.000 1.382 130 I CB -0.479 37.510 38.000 -0.017 0.000 1.060 130 I HN 0.500 nan 8.210 nan 0.000 0.418 131 N N 1.298 119.993 118.700 -0.009 0.000 2.120 131 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 131 N C 1.228 176.762 175.510 0.040 0.000 1.024 131 N CA 1.652 54.709 53.050 0.013 0.000 0.852 131 N CB -0.109 38.384 38.487 0.009 0.000 1.003 131 N HN 0.157 nan 8.380 nan 0.000 0.424 132 D N -0.879 119.565 120.400 0.073 0.000 2.352 132 D HA 0.161 4.800 4.640 -0.001 0.000 0.232 132 D C 0.928 177.277 176.300 0.081 0.000 1.055 132 D CA 0.840 54.901 54.000 0.101 0.000 0.891 132 D CB -0.482 40.432 40.800 0.190 0.000 0.897 132 D HN 0.469 nan 8.370 nan 0.000 0.529 133 G N 0.331 109.165 108.800 0.057 0.000 2.153 133 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.252 133 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.252 133 G C 0.003 174.932 174.900 0.049 0.000 0.994 133 G CA -0.096 45.030 45.100 0.042 0.000 0.698 133 G HN 0.248 nan 8.290 nan 0.000 0.521 134 L N 0.851 122.120 121.223 0.076 0.000 2.312 134 L HA 0.747 5.086 4.340 -0.001 0.000 0.281 134 L C 0.977 177.881 176.870 0.056 0.000 1.070 134 L CA 0.095 54.988 54.840 0.089 0.000 0.805 134 L CB 1.352 43.514 42.059 0.171 0.000 1.174 134 L HN 0.444 nan 8.230 nan 0.000 0.434 135 A N 3.753 126.588 122.820 0.025 0.000 2.401 135 A HA 0.551 4.871 4.320 -0.001 0.000 0.259 135 A C -0.473 177.180 177.584 0.115 0.000 1.103 135 A CA -0.108 51.919 52.037 -0.015 0.000 0.789 135 A CB 0.048 18.925 19.000 -0.206 0.000 1.035 135 A HN 0.598 nan 8.150 nan 0.000 0.491 136 I N 2.235 122.932 120.570 0.212 0.000 2.466 136 I HA 0.583 4.753 4.170 -0.001 0.000 0.289 136 I C -0.026 176.193 176.117 0.169 0.000 1.026 136 I CA -0.681 60.724 61.300 0.174 0.000 1.078 136 I CB 1.605 39.653 38.000 0.080 0.000 1.249 136 I HN 0.797 nan 8.210 nan 0.000 0.429 137 R N 5.713 126.235 120.500 0.038 0.000 2.664 137 R HA 0.920 5.259 4.340 -0.001 0.000 0.286 137 R C -0.650 175.521 176.300 -0.216 0.000 0.967 137 R CA -0.846 55.142 56.100 -0.188 0.000 0.933 137 R CB 1.609 31.762 30.300 -0.244 0.000 1.146 137 R HN 0.760 nan 8.270 nan 0.000 0.468 138 G N 1.773 110.379 108.800 -0.322 0.000 2.416 138 G HA2 0.467 4.426 3.960 -0.001 0.000 0.329 138 G HA3 0.467 4.426 3.960 -0.001 0.000 0.329 138 G C -1.684 173.030 174.900 -0.311 0.000 1.173 138 G CA -0.618 44.335 45.100 -0.246 0.000 0.929 138 G HN 0.449 nan 8.290 nan 0.000 0.475 139 Y N 0.565 120.849 120.300 -0.026 0.000 2.360 139 Y HA 0.500 5.050 4.550 -0.001 0.000 0.337 139 Y C 0.117 175.995 175.900 -0.038 0.000 1.039 139 Y CA -0.568 57.511 58.100 -0.034 0.000 1.109 139 Y CB 2.546 41.017 38.460 0.019 0.000 1.201 139 Y HN 0.287 nan 8.280 nan 0.000 0.458 140 V N 3.774 123.733 119.914 0.076 0.000 2.376 140 V HA 0.359 4.478 4.120 -0.001 0.000 0.287 140 V C -0.403 175.669 176.094 -0.036 0.000 1.015 140 V CA -0.946 61.359 62.300 0.009 0.000 0.834 140 V CB 1.287 33.083 31.823 -0.046 0.000 1.001 140 V HN 0.860 nan 8.190 nan 0.000 0.428 141 S N 2.181 117.848 115.700 -0.054 0.000 2.652 141 S HA 0.385 4.855 4.470 -0.001 0.000 0.270 141 S C 0.497 174.949 174.600 -0.248 0.000 1.243 141 S CA -0.306 57.771 58.200 -0.205 0.000 0.999 141 S CB 1.073 64.094 63.200 -0.297 0.000 0.973 141 S HN 1.181 nan 8.310 nan 0.000 0.544 142 C N 0.501 119.596 119.300 -0.342 0.000 4.300 142 C HA -0.115 4.344 4.460 -0.001 0.000 0.304 142 C C 1.613 176.519 174.990 -0.140 0.000 1.367 142 C CA 0.296 59.152 59.018 -0.271 0.000 2.032 142 C CB -3.399 24.166 27.740 -0.293 0.000 1.285 142 C HN 1.158 nan 8.230 nan 0.000 0.737 143 V N -2.997 116.851 119.914 -0.110 0.000 3.141 143 V HA 0.016 4.136 4.120 -0.001 0.000 0.265 143 V C 1.457 177.539 176.094 -0.020 0.000 1.126 143 V CA 2.247 64.518 62.300 -0.049 0.000 1.141 143 V CB -0.277 31.530 31.823 -0.027 0.000 0.743 143 V HN 0.567 nan 8.190 nan 0.000 0.492 144 V N -0.562 119.332 119.914 -0.034 0.000 3.058 144 V HA 0.383 4.503 4.120 -0.001 0.000 0.233 144 V C 0.621 176.692 176.094 -0.038 0.000 1.255 144 V CA 0.756 63.047 62.300 -0.014 0.000 1.267 144 V CB 0.749 32.580 31.823 0.013 0.000 1.049 144 V HN 0.651 nan 8.190 nan 0.000 0.486 145 E N -1.066 119.091 120.200 -0.073 0.000 2.372 145 E HA 0.429 4.778 4.350 -0.001 0.000 0.279 145 E C -1.852 174.666 176.600 -0.135 0.000 0.946 145 E CA -0.460 55.890 56.400 -0.084 0.000 0.769 145 E CB 2.387 32.042 29.700 -0.075 0.000 1.230 145 E HN 0.273 nan 8.360 nan 0.000 0.442 146 C N 4.970 124.204 119.300 -0.110 0.000 2.351 146 C HA 0.600 5.060 4.460 -0.001 0.000 0.326 146 C C -1.538 173.354 174.990 -0.163 0.000 1.272 146 C CA -2.159 56.791 59.018 -0.112 0.000 1.650 146 C CB 1.080 28.836 27.740 0.027 0.000 2.257 146 C HN 0.656 nan 8.230 nan 0.000 0.505 147 P HA -0.056 nan 4.420 nan 0.000 0.236 147 P C 0.119 177.078 177.300 -0.568 0.000 1.172 147 P CA 1.437 64.166 63.100 -0.619 0.000 0.759 147 P CB -0.018 30.869 31.700 -1.355 0.000 0.843 148 Y N 0.036 120.290 120.300 -0.076 0.000 2.576 148 Y HA 0.129 4.678 4.550 -0.001 0.000 0.282 148 Y C 1.993 177.884 175.900 -0.015 0.000 1.139 148 Y CA 0.491 58.581 58.100 -0.018 0.000 1.265 148 Y CB -0.519 37.959 38.460 0.032 0.000 1.376 148 Y HN -0.152 nan 8.280 nan 0.000 0.511 149 D N -0.150 120.347 120.400 0.161 0.000 2.349 149 D HA 0.260 4.899 4.640 -0.001 0.000 0.214 149 D C 1.287 177.603 176.300 0.028 0.000 1.063 149 D CA 1.025 55.074 54.000 0.081 0.000 0.847 149 D CB 0.230 41.075 40.800 0.075 0.000 0.933 149 D HN 0.433 nan 8.370 nan 0.000 0.513 150 G N 1.885 110.683 108.800 -0.003 0.000 2.562 150 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.250 150 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.250 150 G C -2.346 172.538 174.900 -0.027 0.000 1.269 150 G CA -0.633 44.450 45.100 -0.028 0.000 0.919 150 G HN 0.105 nan 8.290 nan 0.000 0.574 151 P HA 0.347 nan 4.420 nan 0.000 0.265 151 P C -0.244 177.048 177.300 -0.013 0.000 1.187 151 P CA 0.222 63.310 63.100 -0.020 0.000 0.766 151 P CB 0.897 32.589 31.700 -0.014 0.000 0.820 152 V N 3.338 123.243 119.914 -0.015 0.000 2.409 152 V HA 0.212 4.331 4.120 -0.001 0.000 0.291 152 V C 1.040 177.132 176.094 -0.004 0.000 1.020 152 V CA -0.512 61.782 62.300 -0.010 0.000 0.848 152 V CB 1.369 33.181 31.823 -0.019 0.000 0.990 152 V HN 0.742 nan 8.190 nan 0.000 0.430 153 T N 3.382 117.937 114.554 0.001 0.000 2.937 153 T HA 0.119 4.469 4.350 -0.001 0.000 0.316 153 T C -1.629 173.075 174.700 0.007 0.000 1.079 153 T CA -0.689 61.414 62.100 0.004 0.000 1.131 153 T CB 0.982 69.853 68.868 0.005 0.000 1.000 153 T HN 0.432 nan 8.240 nan 0.000 0.549 154 P HA -0.082 nan 4.420 nan 0.000 0.216 154 P C 1.681 178.990 177.300 0.014 0.000 1.150 154 P CA 1.020 64.129 63.100 0.016 0.000 0.837 154 P CB 0.027 31.738 31.700 0.019 0.000 0.786 155 Q N -0.482 119.325 119.800 0.012 0.000 2.096 155 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 155 Q C 2.257 178.263 176.000 0.009 0.000 0.982 155 Q CA 2.066 57.876 55.803 0.011 0.000 0.850 155 Q CB -1.375 27.369 28.738 0.009 0.000 0.901 155 Q HN 0.172 nan 8.270 nan 0.000 0.422 156 A N 0.010 122.833 122.820 0.006 0.000 1.883 156 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 156 A C 2.337 179.922 177.584 0.001 0.000 1.186 156 A CA 1.713 53.752 52.037 0.004 0.000 0.624 156 A CB -0.896 18.105 19.000 0.003 0.000 0.822 156 A HN 0.236 nan 8.150 nan 0.000 0.444 157 V N -0.239 119.676 119.914 0.002 0.000 2.343 157 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 157 V C 3.020 179.117 176.094 0.005 0.000 1.051 157 V CA 1.926 64.226 62.300 -0.001 0.000 1.036 157 V CB -1.199 30.625 31.823 0.002 0.000 0.654 157 V HN 0.619 nan 8.190 nan 0.000 0.451 158 A N -0.833 121.997 122.820 0.016 0.000 1.969 158 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 158 A C 2.525 180.124 177.584 0.024 0.000 1.169 158 A CA 1.983 54.036 52.037 0.027 0.000 0.635 158 A CB -0.613 18.404 19.000 0.028 0.000 0.810 158 A HN 0.478 nan 8.150 nan 0.000 0.445 159 S N -0.122 115.586 115.700 0.013 0.000 2.343 159 S HA -0.164 4.305 4.470 -0.001 0.000 0.219 159 S C 2.104 176.706 174.600 0.003 0.000 1.033 159 S CA 2.276 60.482 58.200 0.010 0.000 1.014 159 S CB -0.833 62.370 63.200 0.005 0.000 0.915 159 S HN 1.016 nan 8.310 nan 0.000 0.435 160 V N -0.088 119.821 119.914 -0.008 0.000 2.490 160 V HA -0.056 4.063 4.120 -0.001 0.000 0.250 160 V C 2.217 178.282 176.094 -0.049 0.000 1.061 160 V CA 2.361 64.645 62.300 -0.026 0.000 1.064 160 V CB -1.828 29.978 31.823 -0.029 0.000 0.670 160 V HN 0.493 nan 8.190 nan 0.000 0.461 161 T N 0.353 114.883 114.554 -0.040 0.000 2.777 161 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 161 T C 1.906 176.601 174.700 -0.009 0.000 1.040 161 T CA 1.768 63.821 62.100 -0.078 0.000 1.141 161 T CB -0.355 68.510 68.868 -0.004 0.000 0.868 161 T HN 0.706 nan 8.240 nan 0.000 0.444 162 E N 1.319 121.565 120.200 0.076 0.000 2.150 162 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 162 E C 2.009 178.662 176.600 0.089 0.000 0.985 162 E CA 1.228 57.709 56.400 0.135 0.000 0.814 162 E CB -0.089 29.659 29.700 0.080 0.000 0.752 162 E HN 0.557 nan 8.360 nan 0.000 0.466 163 Q N -0.113 119.700 119.800 0.023 0.000 2.187 163 Q HA 0.022 4.361 4.340 -0.001 0.000 0.199 163 Q C 2.461 178.446 176.000 -0.025 0.000 0.957 163 Q CA 0.660 56.465 55.803 0.003 0.000 0.857 163 Q CB 0.163 28.893 28.738 -0.013 0.000 0.929 163 Q HN 0.291 nan 8.270 nan 0.000 0.453 164 L N -0.789 120.379 121.223 -0.092 0.000 2.027 164 L HA -0.151 4.188 4.340 -0.001 0.000 0.206 164 L C 1.937 178.724 176.870 -0.140 0.000 1.074 164 L CA 0.978 55.715 54.840 -0.170 0.000 0.745 164 L CB -0.338 41.534 42.059 -0.313 0.000 0.898 164 L HN 0.200 nan 8.230 nan 0.000 0.433 165 F N 0.137 120.063 119.950 -0.040 0.000 2.134 165 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 165 F C 2.795 178.579 175.800 -0.026 0.000 1.097 165 F CA 1.402 59.379 58.000 -0.037 0.000 1.264 165 F CB -0.913 38.062 39.000 -0.042 0.000 1.001 165 F HN -0.036 nan 8.300 nan 0.000 0.479 166 S N 0.116 115.915 115.700 0.165 0.000 2.419 166 S HA -0.129 4.341 4.470 -0.001 0.000 0.233 166 S C 2.136 176.766 174.600 0.050 0.000 1.016 166 S CA 0.841 59.092 58.200 0.086 0.000 0.974 166 S CB -0.443 62.790 63.200 0.055 0.000 0.786 166 S HN 0.296 nan 8.310 nan 0.000 0.492 167 L N -0.257 120.985 121.223 0.032 0.000 2.240 167 L HA 0.123 4.463 4.340 -0.001 0.000 0.211 167 L C 2.025 178.903 176.870 0.014 0.000 1.106 167 L CA 0.984 55.827 54.840 0.006 0.000 0.793 167 L CB -0.208 41.839 42.059 -0.021 0.000 0.927 167 L HN 0.561 nan 8.230 nan 0.000 0.446 168 G N -2.262 106.564 108.800 0.043 0.000 3.259 168 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 168 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 168 G C 0.227 175.184 174.900 0.095 0.000 0.993 168 G CA -0.285 44.850 45.100 0.059 0.000 0.836 168 G HN 0.149 nan 8.290 nan 0.000 0.514 169 C N 2.384 121.716 119.300 0.053 0.000 2.465 169 C HA 0.350 4.809 4.460 -0.001 0.000 0.402 169 C C 1.919 177.028 174.990 0.199 0.000 1.448 169 C CA 1.313 60.348 59.018 0.028 0.000 1.589 169 C CB -0.533 27.087 27.740 -0.199 0.000 2.535 169 C HN 0.752 nan 8.230 nan 0.000 0.600 170 H N -0.103 119.042 119.070 0.125 0.000 2.563 170 H HA 0.304 4.859 4.556 -0.001 0.000 0.264 170 H C 0.456 175.949 175.328 0.275 0.000 0.957 170 H CA 0.681 56.836 56.048 0.179 0.000 1.173 170 H CB 0.329 30.139 29.762 0.081 0.000 1.420 170 H HN 0.792 nan 8.280 nan 0.000 0.551 171 E N 0.398 120.343 120.200 -0.426 0.000 2.375 171 E HA 0.457 4.807 4.350 -0.001 0.000 0.280 171 E C -1.942 174.415 176.600 -0.404 0.000 0.972 171 E CA -1.004 55.205 56.400 -0.318 0.000 0.782 171 E CB 2.515 31.828 29.700 -0.646 0.000 1.229 171 E HN 0.083 nan 8.360 nan 0.000 0.439 172 V N 2.170 121.892 119.914 -0.321 0.000 2.588 172 V HA 0.423 4.542 4.120 -0.001 0.000 0.304 172 V C -0.449 175.496 176.094 -0.248 0.000 1.042 172 V CA -0.731 61.324 62.300 -0.408 0.000 0.877 172 V CB 1.786 33.268 31.823 -0.568 0.000 0.996 172 V HN 0.611 nan 8.190 nan 0.000 0.425 173 S N 5.217 120.750 115.700 -0.278 0.000 2.422 173 S HA 0.626 5.096 4.470 -0.001 0.000 0.308 173 S C -0.585 173.965 174.600 -0.083 0.000 1.097 173 S CA -0.554 57.547 58.200 -0.165 0.000 1.099 173 S CB 0.203 63.281 63.200 -0.205 0.000 0.976 173 S HN 0.558 nan 8.310 nan 0.000 0.471 174 L N 5.292 126.466 121.223 -0.081 0.000 2.312 174 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 174 L C 0.985 177.780 176.870 -0.125 0.000 1.091 174 L CA -0.532 54.258 54.840 -0.083 0.000 0.846 174 L CB 0.605 42.633 42.059 -0.052 0.000 1.219 174 L HN 0.720 nan 8.230 nan 0.000 0.439 175 G N 0.917 109.646 108.800 -0.117 0.000 2.335 175 G HA2 0.210 4.170 3.960 -0.001 0.000 0.316 175 G HA3 0.210 4.170 3.960 -0.001 0.000 0.316 175 G C -0.437 174.355 174.900 -0.180 0.000 1.129 175 G CA -0.353 44.647 45.100 -0.167 0.000 0.899 175 G HN 0.577 nan 8.290 nan 0.000 0.448 176 D N 2.561 122.885 120.400 -0.126 0.000 2.688 176 D HA 0.104 4.743 4.640 -0.001 0.000 0.228 176 D C 1.846 177.939 176.300 -0.345 0.000 1.116 176 D CA -0.184 53.751 54.000 -0.109 0.000 1.023 176 D CB -0.133 40.734 40.800 0.112 0.000 1.100 176 D HN 0.219 nan 8.370 nan 0.000 0.487 177 T N 1.803 116.101 114.554 -0.428 0.000 2.656 177 T HA -0.284 4.066 4.350 -0.001 0.000 0.262 177 T C 1.684 176.111 174.700 -0.454 0.000 1.070 177 T CA 2.099 63.882 62.100 -0.528 0.000 1.160 177 T CB -0.335 68.247 68.868 -0.477 0.000 0.855 177 T HN 0.712 nan 8.240 nan 0.000 0.456 178 I N -1.489 118.925 120.570 -0.260 0.000 3.928 178 I HA 0.533 4.702 4.170 -0.001 0.000 0.335 178 I C 1.247 177.358 176.117 -0.010 0.000 1.325 178 I CA 0.044 61.296 61.300 -0.081 0.000 1.107 178 I CB -0.519 37.395 38.000 -0.143 0.000 1.014 178 I HN 0.306 nan 8.210 nan 0.000 0.400 179 G N 2.751 111.525 108.800 -0.043 0.000 2.323 179 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.292 179 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.292 179 G C 0.623 175.550 174.900 0.044 0.000 1.040 179 G CA 0.097 45.242 45.100 0.074 0.000 0.942 179 G HN 0.448 nan 8.290 nan 0.000 0.506 180 R N -0.147 120.356 120.500 0.005 0.000 2.432 180 R HA 0.203 4.543 4.340 -0.001 0.000 0.260 180 R C 1.531 177.834 176.300 0.004 0.000 0.935 180 R CA 0.424 56.523 56.100 -0.003 0.000 1.080 180 R CB 0.299 30.580 30.300 -0.031 0.000 1.155 180 R HN 0.510 nan 8.270 nan 0.000 0.531 181 G N 0.981 109.797 108.800 0.026 0.000 2.432 181 G HA2 0.265 4.224 3.960 -0.001 0.000 0.257 181 G HA3 0.265 4.224 3.960 -0.001 0.000 0.257 181 G C 0.089 174.989 174.900 0.000 0.000 1.238 181 G CA 0.073 45.191 45.100 0.029 0.000 0.838 181 G HN 0.150 nan 8.290 nan 0.000 0.547 182 T N -0.109 114.437 114.554 -0.013 0.000 2.926 182 T HA 0.566 4.915 4.350 -0.001 0.000 0.289 182 T C -1.938 172.734 174.700 -0.046 0.000 1.054 182 T CA -1.769 60.312 62.100 -0.031 0.000 1.015 182 T CB 2.478 71.335 68.868 -0.020 0.000 1.167 182 T HN 0.103 nan 8.240 nan 0.000 0.526 183 P HA -0.108 nan 4.420 nan 0.000 0.217 183 P C 0.910 178.193 177.300 -0.029 0.000 1.148 183 P CA 1.165 64.230 63.100 -0.058 0.000 0.834 183 P CB 0.057 31.727 31.700 -0.049 0.000 0.783 184 D N -1.340 119.050 120.400 -0.017 0.000 2.085 184 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 184 D C 2.070 178.372 176.300 0.003 0.000 0.981 184 D CA 2.253 56.250 54.000 -0.005 0.000 0.834 184 D CB -1.142 39.656 40.800 -0.004 0.000 0.992 184 D HN 0.240 nan 8.370 nan 0.000 0.457 185 T N -0.078 114.478 114.554 0.003 0.000 2.720 185 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 185 T C 2.286 177.003 174.700 0.029 0.000 1.037 185 T CA 1.432 63.540 62.100 0.013 0.000 1.144 185 T CB -0.896 67.978 68.868 0.010 0.000 0.864 185 T HN -0.050 nan 8.240 nan 0.000 0.444 186 V N 2.433 122.365 119.914 0.030 0.000 2.332 186 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 186 V C 3.297 179.429 176.094 0.064 0.000 1.055 186 V CA 1.722 64.061 62.300 0.065 0.000 1.038 186 V CB -1.516 30.309 31.823 0.003 0.000 0.651 186 V HN 0.729 nan 8.190 nan 0.000 0.450 187 A N -0.201 122.639 122.820 0.033 0.000 1.933 187 A HA 0.136 4.455 4.320 -0.001 0.000 0.218 187 A C 1.665 179.273 177.584 0.040 0.000 1.175 187 A CA 1.319 53.378 52.037 0.037 0.000 0.628 187 A CB -0.546 18.467 19.000 0.021 0.000 0.814 187 A HN 0.606 nan 8.150 nan 0.000 0.444 191 D N 1.600 122.030 120.400 0.049 0.000 2.133 191 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 191 D C 1.986 178.305 176.300 0.031 0.000 0.997 191 D CA 1.836 55.858 54.000 0.037 0.000 0.840 191 D CB 0.023 40.841 40.800 0.031 0.000 0.947 191 D HN 0.441 nan 8.370 nan 0.000 0.452 192 A N 0.557 123.396 122.820 0.031 0.000 1.858 192 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 192 A C 2.573 180.175 177.584 0.031 0.000 1.190 192 A CA 1.431 53.484 52.037 0.027 0.000 0.617 192 A CB -0.808 18.207 19.000 0.025 0.000 0.827 192 A HN 0.150 nan 8.150 nan 0.000 0.443 193 V N 0.183 120.122 119.914 0.041 0.000 2.343 193 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 193 V C 2.485 178.604 176.094 0.041 0.000 1.051 193 V CA 1.856 64.187 62.300 0.052 0.000 1.036 193 V CB -0.804 31.058 31.823 0.066 0.000 0.654 193 V HN 0.553 nan 8.190 nan 0.000 0.451 194 L N 0.161 121.403 121.223 0.031 0.000 2.353 194 L HA -0.110 4.229 4.340 -0.001 0.000 0.220 194 L C 2.541 179.406 176.870 -0.009 0.000 1.133 194 L CA 1.109 55.955 54.840 0.008 0.000 0.798 194 L CB -0.628 41.444 42.059 0.020 0.000 0.922 194 L HN 0.367 nan 8.230 nan 0.000 0.445 195 A N 0.513 123.334 122.820 0.002 0.000 2.066 195 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 195 A C 1.713 179.288 177.584 -0.014 0.000 1.157 195 A CA 1.279 53.313 52.037 -0.005 0.000 0.670 195 A CB -0.336 18.667 19.000 0.005 0.000 0.804 195 A HN 0.509 nan 8.150 nan 0.000 0.453 196 I N -5.461 115.104 120.570 -0.008 0.000 4.050 196 I HA 0.712 4.881 4.170 -0.001 0.000 0.327 196 I C 0.137 176.225 176.117 -0.048 0.000 1.473 196 I CA -0.456 60.836 61.300 -0.013 0.000 1.124 196 I CB 0.223 38.235 38.000 0.021 0.000 1.129 196 I HN 0.177 nan 8.210 nan 0.000 0.428 197 A N 1.334 124.102 122.820 -0.087 0.000 2.582 197 A HA 0.760 5.079 4.320 -0.001 0.000 0.297 197 A C -3.167 174.291 177.584 -0.208 0.000 1.059 197 A CA -0.884 51.024 52.037 -0.215 0.000 0.705 197 A CB 0.965 19.857 19.000 -0.179 0.000 1.279 197 A HN 0.002 nan 8.150 nan 0.000 0.404 198 P HA 0.327 nan 4.420 nan 0.000 0.275 198 P C 0.898 178.055 177.300 -0.238 0.000 1.228 198 P CA 0.455 63.328 63.100 -0.378 0.000 0.786 198 P CB 1.444 32.739 31.700 -0.674 0.000 0.927 199 A N 2.766 125.527 122.820 -0.099 0.000 2.024 199 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 199 A C 1.884 179.545 177.584 0.129 0.000 1.164 199 A CA 1.462 53.536 52.037 0.062 0.000 0.643 199 A CB -1.771 17.311 19.000 0.137 0.000 0.806 199 A HN 0.733 nan 8.150 nan 0.000 0.451 200 H N 0.128 119.171 119.070 -0.046 0.000 2.422 200 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 200 H C 2.030 177.328 175.328 -0.050 0.000 1.098 200 H CA 1.071 57.091 56.048 -0.048 0.000 1.315 200 H CB -0.040 29.694 29.762 -0.046 0.000 1.382 200 H HN 0.668 nan 8.280 nan 0.000 0.523 201 S N 0.488 116.209 115.700 0.036 0.000 2.597 201 S HA 0.164 4.633 4.470 -0.001 0.000 0.224 201 S C 0.080 174.754 174.600 0.122 0.000 0.955 201 S CA -0.378 57.850 58.200 0.048 0.000 0.933 201 S CB 0.100 63.258 63.200 -0.070 0.000 0.788 201 S HN -0.018 nan 8.310 nan 0.000 0.488 202 L N 2.177 123.428 121.223 0.046 0.000 2.325 202 L HA 0.845 5.184 4.340 -0.001 0.000 0.278 202 L C 0.038 176.841 176.870 -0.113 0.000 1.023 202 L CA -0.919 53.929 54.840 0.013 0.000 0.811 202 L CB 1.255 43.332 42.059 0.030 0.000 1.249 202 L HN 0.282 nan 8.230 nan 0.000 0.431 203 A N 1.429 124.164 122.820 -0.142 0.000 2.386 203 A HA 0.842 5.162 4.320 -0.001 0.000 0.311 203 A C -0.132 177.345 177.584 -0.178 0.000 1.068 203 A CA -0.271 51.627 52.037 -0.232 0.000 0.743 203 A CB 1.410 20.304 19.000 -0.177 0.000 1.258 203 A HN 0.731 nan 8.150 nan 0.000 0.429 204 G N -0.252 108.426 108.800 -0.204 0.000 2.348 204 G HA2 0.515 4.474 3.960 -0.001 0.000 0.312 204 G HA3 0.515 4.474 3.960 -0.001 0.000 0.312 204 G C -0.728 174.105 174.900 -0.112 0.000 1.126 204 G CA -0.201 44.841 45.100 -0.097 0.000 0.865 204 G HN 0.914 nan 8.290 nan 0.000 0.474 205 H N 1.577 120.325 119.070 -0.536 0.000 2.448 205 H HA 0.399 4.954 4.556 -0.001 0.000 0.237 205 H C -1.242 173.933 175.328 -0.255 0.000 1.391 205 H CA -0.619 55.307 56.048 -0.204 0.000 1.477 205 H CB 0.095 29.832 29.762 -0.043 0.000 1.520 205 H HN 0.499 nan 8.280 nan 0.000 0.502 206 Y N 1.760 122.213 120.300 0.254 0.000 2.331 206 Y HA 0.242 4.791 4.550 -0.001 0.000 0.338 206 Y C 0.582 176.641 175.900 0.265 0.000 0.976 206 Y CA -0.859 57.372 58.100 0.218 0.000 1.137 206 Y CB 0.598 39.132 38.460 0.123 0.000 1.172 206 Y HN 0.524 nan 8.280 nan 0.000 0.478 207 H N 1.506 120.707 119.070 0.218 0.000 2.707 207 H HA -0.028 4.528 4.556 -0.001 0.000 0.359 207 H C -0.146 175.246 175.328 0.107 0.000 1.113 207 H CA -0.076 56.054 56.048 0.137 0.000 1.422 207 H CB 1.248 31.079 29.762 0.115 0.000 1.443 207 H HN 0.728 nan 8.280 nan 0.000 0.591 208 D N 0.870 121.369 120.400 0.165 0.000 2.340 208 D HA -0.004 4.635 4.640 -0.001 0.000 0.217 208 D C 1.173 177.522 176.300 0.081 0.000 1.081 208 D CA 0.086 54.142 54.000 0.092 0.000 0.842 208 D CB 0.222 41.047 40.800 0.042 0.000 0.934 208 D HN 0.529 nan 8.370 nan 0.000 0.511 209 T N -1.364 113.263 114.554 0.122 0.000 2.721 209 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 209 T C 1.719 176.460 174.700 0.068 0.000 1.038 209 T CA 1.488 63.648 62.100 0.101 0.000 1.145 209 T CB -0.230 68.727 68.868 0.149 0.000 0.858 209 T HN 0.308 nan 8.240 nan 0.000 0.459 210 G N -0.557 108.282 108.800 0.064 0.000 3.233 210 G HA2 0.431 4.390 3.960 -0.001 0.000 0.234 210 G HA3 0.431 4.390 3.960 -0.001 0.000 0.234 210 G C 1.070 175.985 174.900 0.025 0.000 1.137 210 G CA 0.188 45.311 45.100 0.038 0.000 0.763 210 G HN 0.804 nan 8.290 nan 0.000 0.549 211 G N 0.070 108.887 108.800 0.027 0.000 2.153 211 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.252 211 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.252 211 G C 1.005 175.906 174.900 0.001 0.000 0.994 211 G CA 0.576 45.683 45.100 0.012 0.000 0.698 211 G HN 0.477 nan 8.290 nan 0.000 0.521 212 R N -0.263 120.239 120.500 0.004 0.000 2.472 212 R HA 0.646 4.985 4.340 -0.001 0.000 0.279 212 R C 2.475 178.747 176.300 -0.047 0.000 0.953 212 R CA 1.182 57.267 56.100 -0.024 0.000 1.088 212 R CB -0.331 29.953 30.300 -0.027 0.000 1.197 212 R HN 0.499 nan 8.270 nan 0.000 0.536 213 A N 0.913 123.730 122.820 -0.005 0.000 1.873 213 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 213 A C 1.803 179.336 177.584 -0.085 0.000 1.193 213 A CA 1.482 53.523 52.037 0.008 0.000 0.629 213 A CB -0.601 18.444 19.000 0.075 0.000 0.826 213 A HN 0.272 nan 8.150 nan 0.000 0.447 214 L N -0.805 120.373 121.223 -0.076 0.000 2.131 214 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 214 L C 1.973 178.758 176.870 -0.141 0.000 1.092 214 L CA 1.288 56.062 54.840 -0.110 0.000 0.759 214 L CB -0.621 41.394 42.059 -0.073 0.000 0.903 214 L HN 0.337 nan 8.230 nan 0.000 0.435 215 D N -0.152 120.172 120.400 -0.126 0.000 2.149 215 D HA -0.118 4.521 4.640 -0.001 0.000 0.201 215 D C 1.915 178.097 176.300 -0.197 0.000 0.972 215 D CA 0.855 54.779 54.000 -0.126 0.000 0.835 215 D CB -0.161 40.585 40.800 -0.089 0.000 0.966 215 D HN 0.263 nan 8.370 nan 0.000 0.476 216 N N 0.572 119.092 118.700 -0.301 0.000 2.309 216 N HA -0.038 4.701 4.740 -0.001 0.000 0.182 216 N C 1.988 177.116 175.510 -0.636 0.000 1.018 216 N CA 0.268 52.995 53.050 -0.537 0.000 0.876 216 N CB 0.105 38.085 38.487 -0.845 0.000 0.972 216 N HN 0.319 nan 8.380 nan 0.000 0.434 217 I N 0.963 121.239 120.570 -0.489 0.000 2.286 217 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 217 I C 2.244 178.167 176.117 -0.322 0.000 1.104 217 I CA 0.703 61.720 61.300 -0.473 0.000 1.397 217 I CB -0.078 37.583 38.000 -0.565 0.000 1.072 217 I HN 0.038 nan 8.210 nan 0.000 0.417 218 R N 0.362 120.734 120.500 -0.214 0.000 2.083 218 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 218 R C 2.291 178.570 176.300 -0.035 0.000 1.137 218 R CA 1.405 57.449 56.100 -0.093 0.000 0.951 218 R CB -0.600 29.664 30.300 -0.060 0.000 0.851 218 R HN 0.213 nan 8.270 nan 0.000 0.434 219 V N 0.655 120.532 119.914 -0.062 0.000 2.332 219 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 219 V C 2.181 178.307 176.094 0.052 0.000 1.055 219 V CA 2.054 64.346 62.300 -0.014 0.000 1.038 219 V CB -0.410 31.384 31.823 -0.048 0.000 0.651 219 V HN 0.308 nan 8.190 nan 0.000 0.450 220 S N -0.025 115.725 115.700 0.084 0.000 2.382 220 S HA -0.085 4.384 4.470 -0.001 0.000 0.228 220 S C 1.905 176.671 174.600 0.276 0.000 1.027 220 S CA 1.355 59.709 58.200 0.257 0.000 0.991 220 S CB -0.336 63.198 63.200 0.557 0.000 0.823 220 S HN 0.464 nan 8.310 nan 0.000 0.469 221 L N 1.246 122.603 121.223 0.223 0.000 2.046 221 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 221 L C 2.486 179.464 176.870 0.181 0.000 1.077 221 L CA 1.269 56.227 54.840 0.197 0.000 0.747 221 L CB -0.532 41.585 42.059 0.097 0.000 0.896 221 L HN 0.335 nan 8.230 nan 0.000 0.432 222 E N -0.275 120.009 120.200 0.140 0.000 2.204 222 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 222 E C 1.887 178.552 176.600 0.108 0.000 0.989 222 E CA 0.621 57.092 56.400 0.117 0.000 0.824 222 E CB 0.131 29.879 29.700 0.080 0.000 0.756 222 E HN 0.269 nan 8.360 nan 0.000 0.477 223 K N -0.846 119.623 120.400 0.115 0.000 2.361 223 K HA 0.045 4.364 4.320 -0.001 0.000 0.196 223 K C 1.309 177.976 176.600 0.112 0.000 1.039 223 K CA 0.864 57.214 56.287 0.104 0.000 1.001 223 K CB 1.161 33.724 32.500 0.105 0.000 0.795 223 K HN 0.294 nan 8.250 nan 0.000 0.495 224 G N 0.568 109.449 108.800 0.134 0.000 2.255 224 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.196 224 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.196 224 G C -0.229 174.741 174.900 0.116 0.000 0.998 224 G CA -0.525 44.655 45.100 0.133 0.000 0.656 224 G HN 0.088 nan 8.290 nan 0.000 0.490 225 L N 1.234 122.526 121.223 0.115 0.000 2.490 225 L HA 0.482 4.821 4.340 -0.001 0.000 0.274 225 L C 1.379 178.212 176.870 -0.060 0.000 1.201 225 L CA 0.566 55.406 54.840 0.000 0.000 0.869 225 L CB 0.619 42.671 42.059 -0.012 0.000 1.123 225 L HN 0.111 nan 8.230 nan 0.000 0.484 226 R N 2.454 122.832 120.500 -0.202 0.000 2.629 226 R HA 0.408 4.747 4.340 -0.001 0.000 0.408 226 R C -1.269 174.864 176.300 -0.278 0.000 1.057 226 R CA -0.022 55.987 56.100 -0.152 0.000 1.119 226 R CB 0.591 30.871 30.300 -0.033 0.000 1.403 226 R HN 0.359 nan 8.270 nan 0.000 0.576 227 V N 1.145 120.650 119.914 -0.681 0.000 2.808 227 V HA 0.574 4.693 4.120 -0.001 0.000 0.308 227 V C -1.183 174.317 176.094 -0.989 0.000 1.099 227 V CA -0.772 61.211 62.300 -0.527 0.000 0.920 227 V CB 2.568 34.224 31.823 -0.278 0.000 1.014 227 V HN -0.014 nan 8.190 nan 0.000 0.425 228 F N 1.100 121.058 119.950 0.013 0.000 2.619 228 F HA 0.591 5.117 4.527 -0.001 0.000 0.308 228 F C -0.453 175.341 175.800 -0.011 0.000 1.097 228 F CA -0.861 57.146 58.000 0.012 0.000 0.953 228 F CB 1.957 40.980 39.000 0.038 0.000 1.287 228 F HN 0.366 nan 8.300 nan 0.000 0.446 229 D N 1.776 122.237 120.400 0.101 0.000 2.168 229 D HA 0.737 5.376 4.640 -0.001 0.000 0.246 229 D C -0.668 175.557 176.300 -0.125 0.000 1.050 229 D CA -0.085 53.880 54.000 -0.058 0.000 0.857 229 D CB 1.929 42.593 40.800 -0.225 0.000 1.169 229 D HN 0.759 nan 8.370 nan 0.000 0.453 230 A N 1.023 123.798 122.820 -0.075 0.000 2.610 230 A HA 0.666 4.985 4.320 -0.001 0.000 0.291 230 A C -1.003 176.554 177.584 -0.045 0.000 1.086 230 A CA -0.725 51.276 52.037 -0.060 0.000 0.677 230 A CB 1.433 20.441 19.000 0.013 0.000 1.278 230 A HN 0.295 nan 8.150 nan 0.000 0.414 231 S N 0.170 115.844 115.700 -0.044 0.000 2.437 231 S HA 0.370 4.840 4.470 -0.001 0.000 0.305 231 S C 1.267 175.873 174.600 0.009 0.000 1.109 231 S CA 0.003 58.186 58.200 -0.029 0.000 1.099 231 S CB 1.561 64.731 63.200 -0.049 0.000 1.004 231 S HN 1.512 nan 8.310 nan 0.000 0.475 232 V N 3.932 123.871 119.914 0.041 0.000 2.250 232 V HA -0.197 3.922 4.120 -0.001 0.000 0.253 232 V C 1.503 177.625 176.094 0.046 0.000 1.065 232 V CA 2.718 65.064 62.300 0.076 0.000 1.039 232 V CB -0.658 31.230 31.823 0.107 0.000 0.647 232 V HN 0.991 nan 8.190 nan 0.000 0.446 233 G N -2.528 106.291 108.800 0.032 0.000 3.899 233 G HA2 0.456 4.415 3.960 -0.001 0.000 0.293 233 G HA3 0.456 4.415 3.960 -0.001 0.000 0.293 233 G C 0.888 175.787 174.900 -0.002 0.000 1.054 233 G CA 0.352 45.464 45.100 0.019 0.000 0.846 233 G HN 1.546 nan 8.290 nan 0.000 0.525 234 G N 0.192 108.984 108.800 -0.013 0.000 2.153 234 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 234 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 234 G C 0.528 175.401 174.900 -0.045 0.000 0.994 234 G CA 0.097 45.176 45.100 -0.034 0.000 0.698 234 G HN 0.542 nan 8.290 nan 0.000 0.521 235 L N 0.160 121.362 121.223 -0.036 0.000 2.543 235 L HA 0.383 4.723 4.340 -0.001 0.000 0.285 235 L C 1.429 178.262 176.870 -0.061 0.000 1.236 235 L CA 1.485 56.300 54.840 -0.041 0.000 0.871 235 L CB 0.418 42.459 42.059 -0.029 0.000 1.121 235 L HN 1.411 nan 8.230 nan 0.000 0.501 236 G N 2.747 111.512 108.800 -0.058 0.000 3.129 236 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.385 236 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.385 236 G C 0.107 174.958 174.900 -0.081 0.000 1.046 236 G CA -0.345 44.716 45.100 -0.066 0.000 0.933 236 G HN 1.072 nan 8.290 nan 0.000 0.424 237 G N -0.270 108.497 108.800 -0.054 0.000 2.582 237 G HA2 0.573 4.532 3.960 -0.001 0.000 0.232 237 G HA3 0.573 4.532 3.960 -0.001 0.000 0.232 237 G C 0.441 175.338 174.900 -0.004 0.000 1.458 237 G CA 0.283 45.359 45.100 -0.040 0.000 1.062 237 G HN 1.849 nan 8.290 nan 0.000 0.566 238 C N 1.310 120.632 119.300 0.037 0.000 2.340 238 C HA 0.615 5.074 4.460 -0.001 0.000 0.323 238 C C -0.853 174.141 174.990 0.007 0.000 1.260 238 C CA -1.734 57.345 59.018 0.102 0.000 1.464 238 C CB 1.500 29.363 27.740 0.205 0.000 2.156 238 C HN 0.499 nan 8.230 nan 0.000 0.476 239 P HA -0.108 nan 4.420 nan 0.000 0.218 239 P C 1.084 178.169 177.300 -0.358 0.000 1.148 239 P CA 1.658 64.572 63.100 -0.311 0.000 0.822 239 P CB -0.023 31.374 31.700 -0.505 0.000 0.784 240 F N 0.331 120.296 119.950 0.024 0.000 2.661 240 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 240 F C 1.590 177.390 175.800 0.000 0.000 1.137 240 F CA 0.491 58.490 58.000 -0.001 0.000 1.454 240 F CB -0.484 38.508 39.000 -0.014 0.000 1.103 240 F HN -0.080 nan 8.300 nan 0.000 0.577 241 A N 1.049 123.947 122.820 0.130 0.000 3.216 241 A HA 0.391 4.711 4.320 -0.001 0.000 0.321 241 A C -2.556 175.051 177.584 0.039 0.000 1.042 241 A CA -1.326 50.762 52.037 0.086 0.000 0.838 241 A CB -0.439 18.623 19.000 0.104 0.000 1.136 241 A HN -0.158 nan 8.150 nan 0.000 0.483 242 P HA 0.164 nan 4.420 nan 0.000 0.265 242 P C 1.178 178.479 177.300 0.000 0.000 1.187 242 P CA 2.017 65.113 63.100 -0.008 0.000 0.766 242 P CB 1.034 32.724 31.700 -0.018 0.000 0.820 243 G N 1.937 110.734 108.800 -0.005 0.000 2.435 243 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.245 243 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.245 243 G C 0.534 175.436 174.900 0.003 0.000 1.073 243 G CA 0.389 45.487 45.100 -0.003 0.000 0.638 243 G HN 0.914 nan 8.290 nan 0.000 0.521 244 A N 0.495 123.323 122.820 0.013 0.000 2.429 244 A HA 0.532 4.851 4.320 -0.001 0.000 0.242 244 A C 0.721 178.315 177.584 0.017 0.000 1.088 244 A CA 0.894 52.943 52.037 0.021 0.000 0.784 244 A CB 0.181 19.203 19.000 0.038 0.000 1.038 244 A HN 0.573 nan 8.150 nan 0.000 0.501 245 K N 0.244 120.655 120.400 0.017 0.000 2.451 245 K HA 0.252 4.571 4.320 -0.001 0.000 0.280 245 K C 1.012 177.614 176.600 0.003 0.000 1.020 245 K CA 0.566 56.856 56.287 0.005 0.000 1.008 245 K CB 0.510 33.015 32.500 0.009 0.000 0.917 245 K HN 0.800 nan 8.250 nan 0.000 0.478 246 G N 3.124 111.894 108.800 -0.049 0.000 3.380 246 G HA2 0.000 3.960 3.960 -0.001 0.000 0.188 246 G HA3 0.000 3.960 3.960 -0.001 0.000 0.188 246 G C 0.008 174.731 174.900 -0.295 0.000 1.892 246 G CA -0.283 44.731 45.100 -0.143 0.000 0.912 246 G HN 0.589 nan 8.290 nan 0.000 0.609 247 N N -0.083 118.376 118.700 -0.402 0.000 2.344 247 N HA 0.020 4.759 4.740 -0.001 0.000 0.236 247 N C 0.031 175.463 175.510 -0.129 0.000 1.279 247 N CA -0.128 52.721 53.050 -0.335 0.000 0.882 247 N CB 1.417 39.768 38.487 -0.227 0.000 1.110 247 N HN 0.112 nan 8.380 nan 0.000 0.436 248 V N 1.645 121.524 119.914 -0.057 0.000 2.637 248 V HA -0.035 4.085 4.120 -0.001 0.000 0.296 248 V C 0.399 176.479 176.094 -0.024 0.000 1.046 248 V CA -0.411 61.882 62.300 -0.011 0.000 1.066 248 V CB 0.786 32.627 31.823 0.032 0.000 0.968 248 V HN 0.555 nan 8.190 nan 0.000 0.483 249 D N 4.655 125.045 120.400 -0.017 0.000 2.434 249 D HA 0.013 4.652 4.640 -0.001 0.000 0.252 249 D C 1.270 177.570 176.300 -0.000 0.000 1.185 249 D CA 0.522 54.517 54.000 -0.010 0.000 0.886 249 D CB 1.702 42.498 40.800 -0.008 0.000 1.148 249 D HN 0.770 nan 8.370 nan 0.000 0.483 250 T N 3.058 117.623 114.554 0.019 0.000 2.699 250 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 250 T C 2.024 176.731 174.700 0.012 0.000 1.036 250 T CA 0.981 63.107 62.100 0.043 0.000 1.147 250 T CB 0.033 68.970 68.868 0.114 0.000 0.862 250 T HN 0.339 nan 8.240 nan 0.000 0.446 251 V N 1.664 121.581 119.914 0.005 0.000 2.261 251 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 251 V C 2.905 178.975 176.094 -0.040 0.000 1.047 251 V CA 1.809 64.097 62.300 -0.020 0.000 1.015 251 V CB -1.290 30.529 31.823 -0.007 0.000 0.642 251 V HN 0.554 nan 8.190 nan 0.000 0.446 252 A N -0.305 122.498 122.820 -0.028 0.000 1.948 252 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 252 A C 2.375 179.927 177.584 -0.052 0.000 1.177 252 A CA 2.313 54.329 52.037 -0.035 0.000 0.636 252 A CB -0.733 18.251 19.000 -0.025 0.000 0.815 252 A HN 0.367 nan 8.150 nan 0.000 0.449 253 V N 0.213 120.095 119.914 -0.054 0.000 2.307 253 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 253 V C 2.743 178.776 176.094 -0.100 0.000 1.045 253 V CA 2.010 64.265 62.300 -0.074 0.000 1.024 253 V CB -1.045 30.748 31.823 -0.050 0.000 0.651 253 V HN 0.614 nan 8.190 nan 0.000 0.449 254 V N 0.628 120.464 119.914 -0.131 0.000 2.427 254 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 254 V C 1.405 177.269 176.094 -0.383 0.000 1.051 254 V CA 1.357 63.489 62.300 -0.281 0.000 1.048 254 V CB -1.039 30.597 31.823 -0.312 0.000 0.666 254 V HN 0.763 nan 8.190 nan 0.000 0.456 258 H N 0.982 120.123 119.070 0.119 0.000 2.353 258 H HA -0.027 4.529 4.556 -0.001 0.000 0.300 258 H C 0.503 175.861 175.328 0.049 0.000 1.090 258 H CA 0.791 56.888 56.048 0.083 0.000 1.327 258 H CB 0.322 30.112 29.762 0.046 0.000 1.383 258 H HN 0.339 nan 8.280 nan 0.000 0.508 262 F N 1.442 121.424 119.950 0.055 0.000 2.384 262 F HA 0.671 5.198 4.527 -0.001 0.000 0.338 262 F C 0.495 176.354 175.800 0.098 0.000 1.103 262 F CA -1.000 57.046 58.000 0.076 0.000 1.157 262 F CB 1.763 40.834 39.000 0.120 0.000 1.167 262 F HN 0.001 nan 8.300 nan 0.000 0.529 263 E N 0.299 120.668 120.200 0.281 0.000 2.156 263 E HA 0.284 4.633 4.350 -0.001 0.000 0.279 263 E C 0.299 177.043 176.600 0.240 0.000 0.965 263 E CA -0.297 56.191 56.400 0.148 0.000 0.789 263 E CB 1.220 30.949 29.700 0.048 0.000 1.098 263 E HN 0.627 nan 8.360 nan 0.000 0.397 264 T N 0.913 115.641 114.554 0.291 0.000 2.990 264 T HA 0.280 4.630 4.350 -0.001 0.000 0.249 264 T C 1.408 176.189 174.700 0.135 0.000 1.039 264 T CA 0.294 62.529 62.100 0.226 0.000 1.036 264 T CB -0.001 68.997 68.868 0.217 0.000 0.994 264 T HN 0.863 nan 8.240 nan 0.000 0.489 265 G N 1.550 110.422 108.800 0.120 0.000 2.143 265 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.248 265 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.248 265 G C -0.136 174.768 174.900 0.007 0.000 0.991 265 G CA 0.398 45.529 45.100 0.051 0.000 0.689 265 G HN 0.649 nan 8.290 nan 0.000 0.522 266 L N 0.020 121.253 121.223 0.017 0.000 2.334 266 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 266 L C -0.094 176.761 176.870 -0.024 0.000 1.020 266 L CA -1.053 53.732 54.840 -0.092 0.000 0.812 266 L CB 1.456 43.394 42.059 -0.202 0.000 1.264 266 L HN 0.078 nan 8.230 nan 0.000 0.439 267 D N 1.874 122.233 120.400 -0.069 0.000 2.359 267 D HA 0.104 4.744 4.640 -0.001 0.000 0.230 267 D C 0.872 177.157 176.300 -0.024 0.000 1.118 267 D CA -0.396 53.590 54.000 -0.023 0.000 0.844 267 D CB 1.405 42.189 40.800 -0.028 0.000 1.059 267 D HN 0.346 nan 8.370 nan 0.000 0.493 268 L N 3.547 124.776 121.223 0.010 0.000 2.042 268 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 268 L C 1.639 178.509 176.870 0.001 0.000 1.076 268 L CA 1.532 56.372 54.840 -0.001 0.000 0.749 268 L CB -0.651 41.421 42.059 0.023 0.000 0.893 268 L HN 0.495 nan 8.230 nan 0.000 0.432 269 D N -0.434 119.971 120.400 0.008 0.000 2.092 269 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 269 D C 2.262 178.567 176.300 0.008 0.000 0.994 269 D CA 1.022 55.028 54.000 0.010 0.000 0.828 269 D CB -0.098 40.709 40.800 0.010 0.000 0.963 269 D HN 0.265 nan 8.370 nan 0.000 0.450 270 R N 0.422 120.922 120.500 0.000 0.000 2.083 270 R HA -0.093 4.246 4.340 -0.001 0.000 0.237 270 R C 2.683 178.990 176.300 0.011 0.000 1.137 270 R CA 0.525 56.625 56.100 0.001 0.000 0.951 270 R CB -0.914 29.380 30.300 -0.011 0.000 0.851 270 R HN 0.306 nan 8.270 nan 0.000 0.434 271 L N 0.400 121.622 121.223 -0.001 0.000 2.012 271 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 271 L C 2.819 179.711 176.870 0.036 0.000 1.073 271 L CA 1.551 56.402 54.840 0.018 0.000 0.748 271 L CB -0.430 41.620 42.059 -0.016 0.000 0.891 271 L HN 0.207 nan 8.230 nan 0.000 0.431 272 R N -0.920 119.595 120.500 0.024 0.000 2.081 272 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 272 R C 2.582 178.910 176.300 0.047 0.000 1.131 272 R CA 1.511 57.630 56.100 0.031 0.000 0.960 272 R CB -0.423 29.890 30.300 0.021 0.000 0.856 272 R HN 0.221 nan 8.270 nan 0.000 0.436 273 S N 0.345 116.072 115.700 0.045 0.000 2.368 273 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 273 S C 1.995 176.652 174.600 0.095 0.000 1.030 273 S CA 1.275 59.512 58.200 0.061 0.000 0.999 273 S CB -0.081 63.144 63.200 0.040 0.000 0.844 273 S HN 0.460 nan 8.310 nan 0.000 0.459 274 A N 0.785 123.652 122.820 0.078 0.000 1.898 274 A HA 0.146 4.465 4.320 -0.001 0.000 0.216 274 A C 2.329 180.004 177.584 0.151 0.000 1.181 274 A CA 1.735 53.833 52.037 0.102 0.000 0.620 274 A CB -1.583 17.468 19.000 0.085 0.000 0.819 274 A HN 0.601 nan 8.150 nan 0.000 0.442 275 G N -0.210 108.653 108.800 0.105 0.000 2.446 275 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 275 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 275 G C 1.441 176.394 174.900 0.089 0.000 1.168 275 G CA 0.995 46.146 45.100 0.085 0.000 0.771 275 G HN 0.327 nan 8.290 nan 0.000 0.551 276 L N -0.412 120.865 121.223 0.090 0.000 2.079 276 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 276 L C 2.555 179.478 176.870 0.089 0.000 1.081 276 L CA 1.492 56.375 54.840 0.073 0.000 0.752 276 L CB -1.004 41.098 42.059 0.072 0.000 0.896 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 F N 1.211 121.163 119.950 0.003 0.000 2.069 277 F HA -0.296 4.231 4.527 0.001 0.000 0.298 277 F C 2.795 178.590 175.800 -0.009 0.000 1.113 277 F CA 2.365 60.364 58.000 -0.001 0.000 1.214 277 F CB -0.412 38.590 39.000 0.004 0.000 0.978 277 F HN 0.257 nan 8.300 nan 0.000 0.474 278 T N -1.880 112.773 114.554 0.164 0.000 2.759 278 T HA -0.274 4.076 4.350 -0.001 0.000 0.269 278 T C 1.808 176.483 174.700 -0.042 0.000 1.042 278 T CA 1.696 63.828 62.100 0.052 0.000 1.140 278 T CB -0.765 68.148 68.868 0.076 0.000 0.864 278 T HN 0.477 nan 8.240 nan 0.000 0.455 279 Q N 0.857 120.640 119.800 -0.029 0.000 2.291 279 Q HA 0.131 4.470 4.340 -0.001 0.000 0.206 279 Q C 2.464 178.412 176.000 -0.086 0.000 0.976 279 Q CA 1.154 56.930 55.803 -0.045 0.000 0.875 279 Q CB -0.398 28.326 28.738 -0.023 0.000 0.927 279 Q HN 0.781 nan 8.270 nan 0.000 0.450 280 A N -0.295 122.434 122.820 -0.152 0.000 2.239 280 A HA -0.029 4.290 4.320 -0.001 0.000 0.209 280 A C 1.262 178.733 177.584 -0.188 0.000 1.171 280 A CA 0.724 52.644 52.037 -0.195 0.000 0.768 280 A CB 0.241 19.050 19.000 -0.318 0.000 0.790 280 A HN 0.218 nan 8.150 nan 0.000 0.478 281 L N -2.497 118.633 121.223 -0.156 0.000 3.076 281 L HA 0.222 4.561 4.340 -0.001 0.000 0.271 281 L C 1.907 178.730 176.870 -0.078 0.000 1.152 281 L CA 0.573 55.340 54.840 -0.122 0.000 0.996 281 L CB -0.791 41.187 42.059 -0.135 0.000 1.453 281 L HN 0.413 nan 8.230 nan 0.000 0.571 282 R N 1.860 122.320 120.500 -0.067 0.000 2.057 282 R HA -0.135 4.204 4.340 -0.001 0.000 0.229 282 R C 2.288 178.564 176.300 -0.041 0.000 1.136 282 R CA 2.261 58.333 56.100 -0.047 0.000 0.952 282 R CB -0.203 30.074 30.300 -0.038 0.000 0.848 282 R HN 0.548 nan 8.270 nan 0.000 0.430 283 Q N -0.208 119.567 119.800 -0.042 0.000 2.123 283 Q HA 0.025 4.364 4.340 -0.001 0.000 0.199 283 Q C -0.570 175.410 176.000 -0.034 0.000 0.966 283 Q CA 1.223 57.006 55.803 -0.034 0.000 0.845 283 Q CB -0.023 28.695 28.738 -0.032 0.000 0.907 283 Q HN 0.460 nan 8.270 nan 0.000 0.439 284 D N 0.000 120.374 120.400 -0.044 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 284 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 284 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683