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 2z0y_1_A DATA FIRST_RESID 5 DATA SEQUENCE RAFSPGLTGV LPLRETRHLV EVLRARVGDR FTVFDGEREA LAEVVDLGPP DATA SEQUENCE LRYRVLEERR PEREVGVEVV LYVALLKGDK LAEVVRAATE LGATRIQPLV DATA SEQUENCE TRHSVPKEXG EGKLRRLRAV ALEAAKQSGR VVVPEVLPPI PLKAVPQVAQ DATA SEQUENCE GLVAHVGATA RVREVLDPEK PLALAVGPEG GFAEEEVALL EARGFTPVSL DATA SEQUENCE GRRILRAETA ALALLALCTA GEGR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.509 176.300 0.348 0.000 0.893 5 R CA 0.000 56.242 56.100 0.236 0.000 0.921 5 R CB 0.000 30.415 30.300 0.192 0.000 0.687 6 A N 2.680 125.663 122.820 0.272 0.000 2.322 6 A HA 0.794 5.120 4.320 0.010 0.000 0.327 6 A C -1.526 176.048 177.584 -0.017 0.000 1.134 6 A CA -0.736 51.433 52.037 0.221 0.000 0.831 6 A CB 1.254 20.430 19.000 0.293 0.000 1.288 6 A HN 0.573 nan 8.150 nan 0.000 0.472 7 F N 1.562 121.359 119.950 -0.256 0.000 2.361 7 F HA 0.600 5.141 4.527 0.023 0.000 0.364 7 F C 0.217 175.866 175.800 -0.252 0.000 1.117 7 F CA -0.514 57.165 58.000 -0.535 0.000 1.071 7 F CB 1.465 40.206 39.000 -0.433 0.000 1.188 7 F HN 0.329 nan 8.300 nan 0.000 0.464 8 S N 8.054 123.306 115.700 -0.747 0.000 2.664 8 S HA 0.469 4.945 4.470 0.010 0.000 0.262 8 S C -2.872 171.365 174.600 -0.605 0.000 1.229 8 S CA -1.570 56.316 58.200 -0.524 0.000 1.151 8 S CB 0.574 63.723 63.200 -0.085 0.000 1.054 8 S HN 0.371 nan 8.310 nan 0.000 0.483 9 P HA 0.207 nan 4.420 nan 0.000 0.252 9 P C 0.902 178.075 177.300 -0.212 0.000 1.183 9 P CA 1.277 64.096 63.100 -0.467 0.000 0.973 9 P CB -0.009 31.473 31.700 -0.363 0.000 0.990 10 G N 3.026 111.740 108.800 -0.143 0.000 2.218 10 G HA2 -0.261 3.705 3.960 0.010 0.000 0.216 10 G HA3 -0.261 3.705 3.960 0.010 0.000 0.216 10 G C 0.367 175.245 174.900 -0.036 0.000 0.994 10 G CA -0.219 44.842 45.100 -0.066 0.000 0.637 10 G HN 0.517 nan 8.290 nan 0.000 0.505 11 L N 0.157 121.359 121.223 -0.036 0.000 3.677 11 L HA -0.237 4.109 4.340 0.010 0.000 0.464 11 L C 1.827 178.744 176.870 0.078 0.000 1.278 11 L CA 1.287 56.162 54.840 0.058 0.000 0.806 11 L CB -2.423 39.656 42.059 0.034 0.000 1.610 11 L HN 0.823 nan 8.230 nan 0.000 0.867 12 T N -4.611 109.955 114.554 0.021 0.000 3.081 12 T HA 0.379 4.735 4.350 0.010 0.000 0.250 12 T C 1.525 176.142 174.700 -0.137 0.000 1.100 12 T CA 0.787 62.863 62.100 -0.041 0.000 1.038 12 T CB 1.037 69.868 68.868 -0.062 0.000 0.962 12 T HN 1.053 nan 8.240 nan 0.000 0.516 13 G N 0.461 109.093 108.800 -0.280 0.000 2.176 13 G HA2 -0.183 3.783 3.960 0.010 0.000 0.232 13 G HA3 -0.183 3.783 3.960 0.010 0.000 0.232 13 G C -0.014 174.377 174.900 -0.848 0.000 0.986 13 G CA -0.179 44.347 45.100 -0.956 0.000 0.643 13 G HN 0.732 nan 8.290 nan 0.000 0.522 14 V N 2.322 122.003 119.914 -0.389 0.000 2.305 14 V HA 0.464 4.590 4.120 0.010 0.000 0.275 14 V C 0.717 176.780 176.094 -0.051 0.000 1.020 14 V CA -0.706 61.477 62.300 -0.195 0.000 0.811 14 V CB 1.334 33.083 31.823 -0.124 0.000 1.031 14 V HN 0.325 nan 8.190 nan 0.000 0.439 15 L N 6.985 128.246 121.223 0.063 0.000 2.477 15 L HA 0.246 4.592 4.340 0.010 0.000 0.272 15 L C -1.985 174.921 176.870 0.060 0.000 1.157 15 L CA -1.331 53.594 54.840 0.141 0.000 0.889 15 L CB 0.680 42.904 42.059 0.275 0.000 1.158 15 L HN 0.344 nan 8.230 nan 0.000 0.473 16 P HA -0.062 nan 4.420 nan 0.000 0.269 16 P C 1.035 178.368 177.300 0.054 0.000 1.205 16 P CA -0.071 63.044 63.100 0.025 0.000 0.780 16 P CB 0.576 32.290 31.700 0.024 0.000 0.858 17 L N 0.849 122.098 121.223 0.044 0.000 1.997 17 L HA -0.315 4.031 4.340 0.010 0.000 0.227 17 L C 2.608 179.518 176.870 0.067 0.000 1.087 17 L CA 2.039 56.907 54.840 0.047 0.000 0.797 17 L CB -0.753 41.327 42.059 0.036 0.000 0.902 17 L HN 0.482 nan 8.230 nan 0.000 0.441 18 R N -0.029 120.515 120.500 0.074 0.000 2.113 18 R HA -0.248 4.098 4.340 0.010 0.000 0.244 18 R C 2.221 178.596 176.300 0.126 0.000 1.142 18 R CA 2.139 58.292 56.100 0.088 0.000 0.953 18 R CB -0.106 30.243 30.300 0.081 0.000 0.860 18 R HN 0.277 nan 8.270 nan 0.000 0.438 19 E N -0.588 119.698 120.200 0.143 0.000 2.072 19 E HA -0.103 4.253 4.350 0.010 0.000 0.191 19 E C 1.962 178.666 176.600 0.174 0.000 0.985 19 E CA 1.838 58.350 56.400 0.188 0.000 0.801 19 E CB -0.300 29.513 29.700 0.188 0.000 0.750 19 E HN 0.345 nan 8.360 nan 0.000 0.452 20 T N 0.442 115.072 114.554 0.126 0.000 2.652 20 T HA -0.197 4.159 4.350 0.010 0.000 0.267 20 T C 1.819 176.557 174.700 0.062 0.000 1.039 20 T CA 1.567 63.720 62.100 0.087 0.000 1.153 20 T CB -0.181 68.724 68.868 0.061 0.000 0.863 20 T HN 0.141 nan 8.240 nan 0.000 0.428 21 R N 0.061 120.605 120.500 0.074 0.000 2.147 21 R HA -0.242 4.104 4.340 0.010 0.000 0.225 21 R C 2.373 178.719 176.300 0.076 0.000 1.120 21 R CA 2.365 58.504 56.100 0.065 0.000 0.891 21 R CB -0.780 29.565 30.300 0.075 0.000 0.822 21 R HN 0.476 nan 8.270 nan 0.000 0.433 22 H N 0.154 119.244 119.070 0.032 0.000 2.304 22 H HA -0.246 4.314 4.556 0.008 0.000 0.287 22 H C 1.834 177.176 175.328 0.025 0.000 1.112 22 H CA 2.491 58.559 56.048 0.033 0.000 1.200 22 H CB -0.555 29.237 29.762 0.051 0.000 1.349 22 H HN 0.305 nan 8.280 nan 0.000 0.477 23 L N -0.420 120.712 121.223 -0.151 0.000 2.017 23 L HA -0.097 4.249 4.340 0.010 0.000 0.208 23 L C 2.456 179.212 176.870 -0.190 0.000 1.073 23 L CA 1.710 56.415 54.840 -0.224 0.000 0.745 23 L CB -0.574 41.419 42.059 -0.110 0.000 0.894 23 L HN 0.314 nan 8.230 nan 0.000 0.432 24 V N -0.965 118.881 119.914 -0.114 0.000 2.426 24 V HA -0.096 4.030 4.120 0.010 0.000 0.242 24 V C 2.384 178.436 176.094 -0.071 0.000 1.036 24 V CA 1.246 63.491 62.300 -0.091 0.000 1.044 24 V CB -0.328 31.459 31.823 -0.060 0.000 0.688 24 V HN 0.481 nan 8.190 nan 0.000 0.462 25 E N 1.071 121.242 120.200 -0.047 0.000 1.998 25 E HA -0.171 4.185 4.350 0.010 0.000 0.196 25 E C 1.973 178.552 176.600 -0.036 0.000 1.003 25 E CA 2.410 58.796 56.400 -0.023 0.000 0.829 25 E CB -0.641 29.067 29.700 0.014 0.000 0.777 25 E HN 0.216 nan 8.360 nan 0.000 0.460 26 V N 0.781 120.667 119.914 -0.048 0.000 2.232 26 V HA -0.175 3.952 4.120 0.010 0.000 0.239 26 V C 2.571 178.597 176.094 -0.113 0.000 1.040 26 V CA 1.858 64.130 62.300 -0.048 0.000 0.996 26 V CB -0.769 31.078 31.823 0.042 0.000 0.638 26 V HN 0.345 nan 8.190 nan 0.000 0.453 27 L N -0.549 120.522 121.223 -0.253 0.000 2.447 27 L HA -0.066 4.280 4.340 0.010 0.000 0.225 27 L C 0.762 177.555 176.870 -0.129 0.000 1.148 27 L CA 0.625 55.344 54.840 -0.201 0.000 0.808 27 L CB -0.732 41.151 42.059 -0.294 0.000 0.928 27 L HN 0.391 nan 8.230 nan 0.000 0.448 28 R N -0.011 120.419 120.500 -0.117 0.000 2.717 28 R HA -0.126 4.220 4.340 0.010 0.000 0.298 28 R C -0.199 176.043 176.300 -0.097 0.000 0.971 28 R CA 0.258 56.307 56.100 -0.085 0.000 0.773 28 R CB -1.268 28.998 30.300 -0.058 0.000 2.073 28 R HN 0.369 nan 8.270 nan 0.000 0.494 29 A N 2.640 125.389 122.820 -0.118 0.000 2.295 29 A HA 0.827 5.153 4.320 0.010 0.000 0.318 29 A C 0.116 177.634 177.584 -0.109 0.000 1.134 29 A CA -0.618 51.334 52.037 -0.141 0.000 0.827 29 A CB 0.976 19.845 19.000 -0.218 0.000 1.136 29 A HN 0.422 nan 8.150 nan 0.000 0.493 30 R N 0.007 120.444 120.500 -0.104 0.000 2.905 30 R HA 0.490 4.836 4.340 0.010 0.000 0.260 30 R C -1.205 175.053 176.300 -0.069 0.000 1.086 30 R CA -0.922 55.135 56.100 -0.072 0.000 0.978 30 R CB 1.219 31.490 30.300 -0.049 0.000 1.215 30 R HN 0.457 nan 8.270 nan 0.000 0.480 31 V N 1.597 121.485 119.914 -0.043 0.000 2.446 31 V HA 0.307 4.434 4.120 0.010 0.000 0.276 31 V C 1.372 177.457 176.094 -0.015 0.000 1.030 31 V CA 1.593 63.878 62.300 -0.026 0.000 1.033 31 V CB 0.388 32.202 31.823 -0.014 0.000 0.993 31 V HN 1.103 nan 8.190 nan 0.000 0.477 32 G N 3.822 112.620 108.800 -0.004 0.000 2.541 32 G HA2 -0.166 3.800 3.960 0.010 0.000 0.201 32 G HA3 -0.166 3.800 3.960 0.010 0.000 0.201 32 G C -0.025 174.884 174.900 0.015 0.000 1.026 32 G CA -0.243 44.864 45.100 0.011 0.000 0.687 32 G HN 0.606 nan 8.290 nan 0.000 0.492 33 D N 1.690 122.081 120.400 -0.015 0.000 2.533 33 D HA 0.204 4.850 4.640 0.010 0.000 0.236 33 D C 0.664 176.993 176.300 0.047 0.000 1.137 33 D CA 0.594 54.584 54.000 -0.016 0.000 0.867 33 D CB 0.471 41.219 40.800 -0.087 0.000 1.170 33 D HN 0.373 nan 8.370 nan 0.000 0.474 34 R N 2.919 123.477 120.500 0.097 0.000 2.233 34 R HA 0.322 4.668 4.340 0.010 0.000 0.334 34 R C 0.008 176.466 176.300 0.262 0.000 1.037 34 R CA -0.492 55.716 56.100 0.181 0.000 0.920 34 R CB 0.463 30.826 30.300 0.106 0.000 1.137 34 R HN 0.418 nan 8.270 nan 0.000 0.492 35 F N -0.848 119.090 119.950 -0.020 0.000 2.631 35 F HA 0.728 5.272 4.527 0.028 0.000 0.350 35 F C 0.043 175.809 175.800 -0.057 0.000 1.080 35 F CA -1.212 56.772 58.000 -0.026 0.000 1.026 35 F CB 1.503 40.491 39.000 -0.020 0.000 1.347 35 F HN 0.186 nan 8.300 nan 0.000 0.501 36 T N 0.097 114.470 114.554 -0.301 0.000 2.918 36 T HA 0.705 5.061 4.350 0.010 0.000 0.286 36 T C -0.688 173.691 174.700 -0.536 0.000 1.026 36 T CA -0.523 61.333 62.100 -0.408 0.000 1.031 36 T CB 1.578 70.365 68.868 -0.136 0.000 1.046 36 T HN 1.165 nan 8.240 nan 0.000 0.479 37 V N -0.092 119.542 119.914 -0.467 0.000 2.962 37 V HA 0.994 5.121 4.120 0.010 0.000 0.313 37 V C -1.143 174.959 176.094 0.013 0.000 1.099 37 V CA -1.465 60.637 62.300 -0.330 0.000 0.971 37 V CB 1.301 32.700 31.823 -0.707 0.000 1.028 37 V HN 1.205 nan 8.190 nan 0.000 0.430 38 F N 0.873 120.761 119.950 -0.103 0.000 2.668 38 F HA 0.821 5.343 4.527 -0.009 0.000 0.309 38 F C -0.192 175.640 175.800 0.052 0.000 1.117 38 F CA -0.729 57.260 58.000 -0.017 0.000 0.951 38 F CB 1.805 40.821 39.000 0.027 0.000 1.323 38 F HN 0.595 nan 8.300 nan 0.000 0.451 39 D N -0.667 119.764 120.400 0.053 0.000 2.503 39 D HA 0.321 4.967 4.640 0.010 0.000 0.218 39 D C 1.314 177.789 176.300 0.292 0.000 1.183 39 D CA 0.374 54.371 54.000 -0.005 0.000 0.827 39 D CB 0.779 41.511 40.800 -0.113 0.000 1.034 39 D HN 1.355 nan 8.370 nan 0.000 0.510 40 G N 1.569 110.624 108.800 0.426 0.000 2.258 40 G HA2 -0.356 3.610 3.960 0.010 0.000 0.233 40 G HA3 -0.356 3.610 3.960 0.010 0.000 0.233 40 G C 0.901 175.917 174.900 0.194 0.000 1.006 40 G CA 0.458 45.764 45.100 0.344 0.000 0.620 40 G HN 0.449 nan 8.290 nan 0.000 0.511 41 E N 0.223 120.514 120.200 0.151 0.000 2.206 41 E HA 0.241 4.597 4.350 0.010 0.000 0.195 41 E C 1.545 178.191 176.600 0.077 0.000 0.935 41 E CA 0.729 57.184 56.400 0.091 0.000 0.875 41 E CB 0.290 30.029 29.700 0.065 0.000 0.841 41 E HN 0.761 nan 8.360 nan 0.000 0.477 42 R N -0.873 119.680 120.500 0.088 0.000 3.041 42 R HA 0.567 4.913 4.340 0.010 0.000 0.254 42 R C -0.960 175.396 176.300 0.093 0.000 1.244 42 R CA -0.888 55.251 56.100 0.066 0.000 1.023 42 R CB 1.133 31.457 30.300 0.039 0.000 1.332 42 R HN -0.064 nan 8.270 nan 0.000 0.463 43 E N -0.610 119.623 120.200 0.055 0.000 2.409 43 E HA 0.615 4.971 4.350 0.010 0.000 0.280 43 E C -2.191 174.408 176.600 -0.003 0.000 1.079 43 E CA -0.769 55.662 56.400 0.052 0.000 0.840 43 E CB 2.391 32.120 29.700 0.049 0.000 1.309 43 E HN 0.876 nan 8.360 nan 0.000 0.447 44 A N 1.166 123.960 122.820 -0.042 0.000 2.567 44 A HA 0.553 4.879 4.320 0.010 0.000 0.291 44 A C -2.145 175.359 177.584 -0.133 0.000 1.048 44 A CA -0.724 51.272 52.037 -0.067 0.000 0.661 44 A CB 0.948 19.920 19.000 -0.047 0.000 1.288 44 A HN 0.436 nan 8.150 nan 0.000 0.424 45 L N 0.741 121.902 121.223 -0.104 0.000 2.399 45 L HA 0.895 5.241 4.340 0.010 0.000 0.266 45 L C 0.378 177.167 176.870 -0.134 0.000 1.114 45 L CA 0.823 55.589 54.840 -0.122 0.000 0.804 45 L CB 1.312 43.342 42.059 -0.049 0.000 1.146 45 L HN 1.651 nan 8.230 nan 0.000 0.451 46 A N 3.114 125.843 122.820 -0.153 0.000 2.504 46 A HA 0.761 5.087 4.320 0.010 0.000 0.285 46 A C -1.239 176.462 177.584 0.196 0.000 1.261 46 A CA -0.512 51.508 52.037 -0.028 0.000 0.741 46 A CB 1.188 20.005 19.000 -0.304 0.000 1.327 46 A HN 0.696 nan 8.150 nan 0.000 0.441 47 E N 0.469 120.847 120.200 0.296 0.000 2.528 47 E HA 0.435 4.792 4.350 0.010 0.000 0.277 47 E C -1.459 175.288 176.600 0.245 0.000 0.980 47 E CA -0.519 56.027 56.400 0.244 0.000 0.796 47 E CB 1.281 31.066 29.700 0.141 0.000 1.427 47 E HN 0.514 nan 8.360 nan 0.000 0.394 48 V N 4.780 124.803 119.914 0.183 0.000 2.798 48 V HA -0.161 3.965 4.120 0.010 0.000 0.295 48 V C 1.247 177.380 176.094 0.065 0.000 1.066 48 V CA 0.674 63.008 62.300 0.055 0.000 1.244 48 V CB 0.033 31.755 31.823 -0.169 0.000 0.829 48 V HN 0.587 nan 8.190 nan 0.000 0.464 49 V N 3.563 123.530 119.914 0.089 0.000 2.465 49 V HA 0.107 4.233 4.120 0.010 0.000 0.230 49 V C 0.716 176.818 176.094 0.014 0.000 1.084 49 V CA 1.024 63.353 62.300 0.048 0.000 1.092 49 V CB 0.030 31.880 31.823 0.043 0.000 0.730 49 V HN 0.929 nan 8.190 nan 0.000 0.491 50 D N -1.231 119.173 120.400 0.006 0.000 2.248 50 D HA 0.396 5.042 4.640 0.010 0.000 0.246 50 D C 0.561 176.854 176.300 -0.013 0.000 1.027 50 D CA -0.291 53.704 54.000 -0.008 0.000 0.853 50 D CB 1.580 42.372 40.800 -0.013 0.000 1.243 50 D HN 0.082 nan 8.370 nan 0.000 0.462 51 L N 2.713 123.924 121.223 -0.020 0.000 2.552 51 L HA 0.213 4.559 4.340 0.010 0.000 0.227 51 L C 1.820 178.681 176.870 -0.016 0.000 1.146 51 L CA 0.390 55.215 54.840 -0.025 0.000 0.858 51 L CB -1.079 40.962 42.059 -0.031 0.000 0.969 51 L HN 0.770 nan 8.230 nan 0.000 0.451 52 G N 1.229 110.021 108.800 -0.014 0.000 2.660 52 G HA2 -0.321 3.645 3.960 0.010 0.000 0.321 52 G HA3 -0.321 3.645 3.960 0.010 0.000 0.321 52 G C -1.740 173.155 174.900 -0.009 0.000 1.246 52 G CA 0.144 45.237 45.100 -0.011 0.000 1.000 52 G HN 0.323 nan 8.290 nan 0.000 0.550 53 P HA 0.435 nan 4.420 nan 0.000 0.277 53 P C -2.274 175.025 177.300 -0.003 0.000 1.240 53 P CA -0.898 62.202 63.100 -0.000 0.000 0.798 53 P CB 0.688 32.392 31.700 0.006 0.000 0.979 54 P HA 0.229 nan 4.420 nan 0.000 0.274 54 P C -0.272 177.029 177.300 0.002 0.000 1.231 54 P CA -0.511 62.592 63.100 0.005 0.000 0.790 54 P CB 0.893 32.593 31.700 0.000 0.000 0.951 55 L N 3.016 124.252 121.223 0.023 0.000 2.477 55 L HA 0.145 4.491 4.340 0.010 0.000 0.272 55 L C 0.387 177.277 176.870 0.033 0.000 1.157 55 L CA -0.210 54.647 54.840 0.029 0.000 0.889 55 L CB 0.067 42.150 42.059 0.040 0.000 1.158 55 L HN 0.346 nan 8.230 nan 0.000 0.473 56 R N 5.252 125.747 120.500 -0.008 0.000 2.255 56 R HA 0.349 4.695 4.340 0.010 0.000 0.326 56 R C -1.148 175.156 176.300 0.006 0.000 0.986 56 R CA -0.499 55.548 56.100 -0.088 0.000 0.847 56 R CB 1.039 31.285 30.300 -0.089 0.000 1.111 56 R HN 0.559 nan 8.270 nan 0.000 0.452 57 Y N -0.342 120.028 120.300 0.116 0.000 2.596 57 Y HA 0.586 5.131 4.550 -0.009 0.000 0.326 57 Y C -0.319 175.648 175.900 0.112 0.000 1.167 57 Y CA -1.874 56.334 58.100 0.179 0.000 1.246 57 Y CB 0.890 39.597 38.460 0.412 0.000 1.347 57 Y HN 0.365 nan 8.280 nan 0.000 0.515 58 R N 1.476 122.228 120.500 0.419 0.000 2.358 58 R HA 0.564 4.910 4.340 0.010 0.000 0.309 58 R C -1.894 174.556 176.300 0.250 0.000 1.026 58 R CA -0.652 55.599 56.100 0.252 0.000 0.909 58 R CB 0.856 31.244 30.300 0.146 0.000 1.153 58 R HN 0.752 nan 8.270 nan 0.000 0.515 59 V N 7.071 127.136 119.914 0.252 0.000 2.475 59 V HA -0.069 4.057 4.120 0.010 0.000 0.292 59 V C 1.417 177.556 176.094 0.075 0.000 1.003 59 V CA 0.579 62.960 62.300 0.135 0.000 1.120 59 V CB 0.515 32.413 31.823 0.126 0.000 0.937 59 V HN 0.848 nan 8.190 nan 0.000 0.476 60 L N 3.884 125.133 121.223 0.043 0.000 2.200 60 L HA 0.264 4.610 4.340 0.010 0.000 0.200 60 L C 0.823 177.704 176.870 0.018 0.000 1.072 60 L CA 0.669 55.529 54.840 0.034 0.000 0.787 60 L CB 0.094 42.173 42.059 0.033 0.000 0.957 60 L HN 0.842 nan 8.230 nan 0.000 0.459 61 E N -0.483 119.719 120.200 0.003 0.000 2.311 61 E HA 0.243 4.599 4.350 0.010 0.000 0.281 61 E C -1.210 175.383 176.600 -0.011 0.000 0.905 61 E CA -0.696 55.704 56.400 -0.001 0.000 0.778 61 E CB 1.465 31.165 29.700 -0.001 0.000 1.240 61 E HN -0.115 nan 8.360 nan 0.000 0.410 62 E N 2.568 122.765 120.200 -0.006 0.000 2.351 62 E HA 0.128 4.484 4.350 0.010 0.000 0.266 62 E C -0.378 176.215 176.600 -0.012 0.000 1.031 62 E CA 0.056 56.451 56.400 -0.008 0.000 0.911 62 E CB 0.825 30.525 29.700 -0.000 0.000 0.986 62 E HN 0.315 nan 8.360 nan 0.000 0.446 63 R N 1.612 122.101 120.500 -0.018 0.000 2.608 63 R HA 0.345 4.691 4.340 0.010 0.000 0.255 63 R C 0.115 176.405 176.300 -0.016 0.000 1.086 63 R CA -0.542 55.545 56.100 -0.021 0.000 1.125 63 R CB 0.832 31.112 30.300 -0.034 0.000 1.193 63 R HN 0.205 nan 8.270 nan 0.000 0.553 64 R N 1.901 122.388 120.500 -0.021 0.000 2.247 64 R HA 0.319 4.665 4.340 0.010 0.000 0.329 64 R C -2.209 174.072 176.300 -0.031 0.000 1.014 64 R CA -1.911 54.178 56.100 -0.019 0.000 0.907 64 R CB 0.855 31.145 30.300 -0.017 0.000 1.146 64 R HN 0.490 nan 8.270 nan 0.000 0.499 65 P HA -0.102 nan 4.420 nan 0.000 0.263 65 P C -0.370 176.893 177.300 -0.063 0.000 1.175 65 P CA 0.388 63.453 63.100 -0.058 0.000 0.761 65 P CB 0.545 32.228 31.700 -0.029 0.000 0.794 66 E N 2.905 123.050 120.200 -0.092 0.000 2.328 66 E HA -0.036 4.320 4.350 0.010 0.000 0.265 66 E C 1.003 177.564 176.600 -0.065 0.000 1.057 66 E CA -0.009 56.346 56.400 -0.076 0.000 0.916 66 E CB 0.499 30.145 29.700 -0.091 0.000 0.993 66 E HN 0.257 nan 8.360 nan 0.000 0.446 67 R N 1.839 122.313 120.500 -0.043 0.000 2.287 67 R HA 0.093 4.439 4.340 0.010 0.000 0.197 67 R C 0.087 176.370 176.300 -0.028 0.000 0.900 67 R CA 0.303 56.385 56.100 -0.032 0.000 1.052 67 R CB 0.335 30.623 30.300 -0.020 0.000 1.117 67 R HN 0.453 nan 8.270 nan 0.000 0.568 68 E N 0.960 121.142 120.200 -0.029 0.000 2.374 68 E HA 0.062 4.418 4.350 0.010 0.000 0.260 68 E C 1.504 178.087 176.600 -0.028 0.000 1.101 68 E CA -0.176 56.209 56.400 -0.025 0.000 0.907 68 E CB 1.326 31.012 29.700 -0.023 0.000 1.014 68 E HN -0.279 nan 8.360 nan 0.000 0.427 69 V N 0.874 120.774 119.914 -0.024 0.000 2.295 69 V HA -0.120 4.007 4.120 0.010 0.000 0.246 69 V C 1.537 177.616 176.094 -0.025 0.000 1.049 69 V CA 2.436 64.722 62.300 -0.023 0.000 1.024 69 V CB -0.704 31.107 31.823 -0.019 0.000 0.648 69 V HN 0.960 nan 8.190 nan 0.000 0.447 70 G N -0.752 108.035 108.800 -0.023 0.000 3.134 70 G HA2 -0.116 3.850 3.960 0.010 0.000 0.195 70 G HA3 -0.116 3.850 3.960 0.010 0.000 0.195 70 G C 0.194 175.082 174.900 -0.019 0.000 1.054 70 G CA 0.170 45.256 45.100 -0.022 0.000 0.828 70 G HN 1.018 nan 8.290 nan 0.000 0.462 71 V N -1.556 118.347 119.914 -0.019 0.000 3.113 71 V HA 0.886 5.012 4.120 0.010 0.000 0.316 71 V C -0.188 175.896 176.094 -0.017 0.000 1.125 71 V CA -1.358 60.931 62.300 -0.017 0.000 1.026 71 V CB 1.818 33.631 31.823 -0.018 0.000 1.080 71 V HN 0.169 nan 8.190 nan 0.000 0.444 72 E N 0.898 121.089 120.200 -0.015 0.000 2.384 72 E HA 0.370 4.726 4.350 0.010 0.000 0.266 72 E C -0.900 175.689 176.600 -0.019 0.000 1.012 72 E CA -0.013 56.377 56.400 -0.016 0.000 0.901 72 E CB 1.655 31.348 29.700 -0.011 0.000 0.967 72 E HN 0.583 nan 8.360 nan 0.000 0.435 73 V N 3.773 123.672 119.914 -0.025 0.000 2.340 73 V HA 0.140 4.266 4.120 0.010 0.000 0.277 73 V C -0.154 175.908 176.094 -0.052 0.000 1.017 73 V CA -0.742 61.542 62.300 -0.027 0.000 0.820 73 V CB 1.569 33.380 31.823 -0.021 0.000 1.028 73 V HN 0.344 nan 8.190 nan 0.000 0.436 74 V N 5.958 125.831 119.914 -0.069 0.000 2.439 74 V HA 0.463 4.589 4.120 0.010 0.000 0.282 74 V C -0.215 175.749 176.094 -0.216 0.000 1.039 74 V CA -0.562 61.622 62.300 -0.194 0.000 0.913 74 V CB 1.754 33.410 31.823 -0.278 0.000 0.983 74 V HN 0.645 nan 8.190 nan 0.000 0.460 75 L N 6.463 127.532 121.223 -0.256 0.000 2.294 75 L HA 0.518 4.864 4.340 0.010 0.000 0.283 75 L C -1.092 175.665 176.870 -0.189 0.000 1.015 75 L CA -0.031 54.736 54.840 -0.123 0.000 0.831 75 L CB 0.774 42.805 42.059 -0.046 0.000 1.217 75 L HN 0.562 nan 8.230 nan 0.000 0.420 76 Y N 4.919 125.298 120.300 0.133 0.000 2.595 76 Y HA 0.508 5.065 4.550 0.011 0.000 0.336 76 Y C 0.037 176.013 175.900 0.126 0.000 0.996 76 Y CA -0.462 57.710 58.100 0.120 0.000 1.260 76 Y CB 1.324 39.856 38.460 0.120 0.000 1.108 76 Y HN 0.413 nan 8.280 nan 0.000 0.509 77 V N 3.237 123.262 119.914 0.186 0.000 2.513 77 V HA 0.835 4.961 4.120 0.010 0.000 0.299 77 V C -0.084 176.076 176.094 0.111 0.000 1.035 77 V CA -0.899 61.475 62.300 0.123 0.000 0.889 77 V CB 1.265 33.120 31.823 0.054 0.000 0.988 77 V HN 0.770 nan 8.190 nan 0.000 0.440 78 A N 6.499 129.365 122.820 0.077 0.000 2.462 78 A HA 0.498 4.824 4.320 0.010 0.000 0.243 78 A C 0.089 177.696 177.584 0.039 0.000 1.076 78 A CA -0.327 51.755 52.037 0.075 0.000 0.773 78 A CB -0.065 18.953 19.000 0.030 0.000 1.010 78 A HN 0.972 nan 8.150 nan 0.000 0.493 79 L N 2.279 123.532 121.223 0.049 0.000 2.601 79 L HA 0.004 4.351 4.340 0.010 0.000 0.277 79 L C -0.005 176.876 176.870 0.019 0.000 1.219 79 L CA 0.368 55.228 54.840 0.033 0.000 0.915 79 L CB -0.353 41.727 42.059 0.036 0.000 1.160 79 L HN 0.548 nan 8.230 nan 0.000 0.494 80 L N 3.690 124.920 121.223 0.010 0.000 2.358 80 L HA 0.467 4.813 4.340 0.010 0.000 0.268 80 L C 0.243 177.116 176.870 0.005 0.000 1.032 80 L CA -0.870 53.972 54.840 0.002 0.000 0.805 80 L CB 1.477 43.533 42.059 -0.005 0.000 1.253 80 L HN 0.522 nan 8.230 nan 0.000 0.452 81 K N 0.332 120.733 120.400 0.003 0.000 2.202 81 K HA 0.425 4.751 4.320 0.010 0.000 0.264 81 K C 0.586 177.187 176.600 0.002 0.000 1.010 81 K CA 0.720 57.009 56.287 0.003 0.000 0.940 81 K CB 0.722 33.222 32.500 0.001 0.000 0.983 81 K HN 0.754 nan 8.250 nan 0.000 0.475 82 G N 2.759 111.560 108.800 0.002 0.000 2.550 82 G HA2 -0.272 3.694 3.960 0.010 0.000 0.277 82 G HA3 -0.272 3.694 3.960 0.010 0.000 0.277 82 G C -0.364 174.537 174.900 0.002 0.000 1.190 82 G CA 0.314 45.414 45.100 0.002 0.000 0.971 82 G HN 0.796 nan 8.290 nan 0.000 0.559 83 D N 0.829 121.230 120.400 0.001 0.000 2.643 83 D HA 0.224 4.870 4.640 0.010 0.000 0.244 83 D C 1.743 178.043 176.300 0.000 0.000 1.257 83 D CA -0.029 53.972 54.000 0.001 0.000 0.831 83 D CB 0.509 41.310 40.800 0.001 0.000 1.043 83 D HN 0.515 nan 8.370 nan 0.000 0.488 84 K N 0.317 120.717 120.400 -0.001 0.000 2.032 84 K HA -0.041 4.285 4.320 0.010 0.000 0.209 84 K C 1.974 178.573 176.600 -0.002 0.000 1.048 84 K CA 0.733 57.018 56.287 -0.002 0.000 0.927 84 K CB 0.116 32.613 32.500 -0.005 0.000 0.712 84 K HN 0.149 nan 8.250 nan 0.000 0.441 85 L N 0.592 121.816 121.223 0.000 0.000 2.349 85 L HA -0.194 4.152 4.340 0.010 0.000 0.220 85 L C 2.419 179.290 176.870 0.001 0.000 1.130 85 L CA 0.618 55.459 54.840 0.002 0.000 0.791 85 L CB -0.536 41.526 42.059 0.005 0.000 0.918 85 L HN 0.252 nan 8.230 nan 0.000 0.444 86 A N 0.125 122.946 122.820 0.000 0.000 1.897 86 A HA -0.176 4.150 4.320 0.010 0.000 0.215 86 A C 2.111 179.695 177.584 -0.001 0.000 1.181 86 A CA 1.407 53.444 52.037 0.000 0.000 0.620 86 A CB -0.214 18.786 19.000 0.000 0.000 0.821 86 A HN 0.355 nan 8.150 nan 0.000 0.443 87 E N -0.451 119.748 120.200 -0.001 0.000 2.152 87 E HA -0.028 4.328 4.350 0.010 0.000 0.192 87 E C 1.883 178.482 176.600 -0.002 0.000 0.983 87 E CA 0.923 57.322 56.400 -0.001 0.000 0.818 87 E CB -0.215 29.483 29.700 -0.002 0.000 0.758 87 E HN 0.350 nan 8.360 nan 0.000 0.467 88 V N 0.182 120.095 119.914 -0.002 0.000 2.283 88 V HA -0.212 3.914 4.120 0.010 0.000 0.243 88 V C 2.174 178.267 176.094 -0.003 0.000 1.039 88 V CA 1.313 63.612 62.300 -0.002 0.000 1.016 88 V CB -0.410 31.412 31.823 -0.001 0.000 0.650 88 V HN 0.139 nan 8.190 nan 0.000 0.449 89 V N 0.129 120.041 119.914 -0.003 0.000 2.469 89 V HA -0.298 3.828 4.120 0.010 0.000 0.251 89 V C 2.527 178.618 176.094 -0.005 0.000 1.064 89 V CA 2.422 64.719 62.300 -0.006 0.000 1.066 89 V CB -0.849 30.971 31.823 -0.005 0.000 0.667 89 V HN 0.484 nan 8.190 nan 0.000 0.461 90 R N 0.087 120.585 120.500 -0.003 0.000 2.061 90 R HA -0.115 4.231 4.340 0.010 0.000 0.230 90 R C 2.412 178.711 176.300 -0.002 0.000 1.140 90 R CA 1.612 57.711 56.100 -0.002 0.000 0.940 90 R CB -0.528 29.771 30.300 -0.001 0.000 0.839 90 R HN 0.452 nan 8.270 nan 0.000 0.429 91 A N 0.788 123.607 122.820 -0.002 0.000 1.908 91 A HA -0.141 4.185 4.320 0.010 0.000 0.218 91 A C 2.341 179.924 177.584 -0.002 0.000 1.181 91 A CA 1.857 53.893 52.037 -0.001 0.000 0.627 91 A CB -0.819 18.181 19.000 -0.000 0.000 0.818 91 A HN 0.574 nan 8.150 nan 0.000 0.445 92 A N -1.139 121.679 122.820 -0.003 0.000 1.933 92 A HA -0.080 4.246 4.320 0.010 0.000 0.218 92 A C 2.286 179.865 177.584 -0.008 0.000 1.175 92 A CA 2.266 54.299 52.037 -0.005 0.000 0.628 92 A CB -1.191 17.805 19.000 -0.008 0.000 0.814 92 A HN 0.438 nan 8.150 nan 0.000 0.444 93 T N 0.647 115.196 114.554 -0.008 0.000 2.777 93 T HA -0.137 4.220 4.350 0.010 0.000 0.266 93 T C 1.703 176.399 174.700 -0.007 0.000 1.040 93 T CA 1.592 63.686 62.100 -0.009 0.000 1.141 93 T CB -0.309 68.555 68.868 -0.007 0.000 0.868 93 T HN 0.901 nan 8.240 nan 0.000 0.444 94 E N 0.929 121.126 120.200 -0.004 0.000 2.481 94 E HA 0.067 4.423 4.350 0.010 0.000 0.195 94 E C 1.670 178.268 176.600 -0.003 0.000 1.047 94 E CA 0.418 56.817 56.400 -0.002 0.000 0.867 94 E CB -0.296 29.404 29.700 0.001 0.000 0.858 94 E HN 0.420 nan 8.360 nan 0.000 0.513 95 L N -0.093 121.128 121.223 -0.004 0.000 2.585 95 L HA 0.306 4.653 4.340 0.010 0.000 0.226 95 L C 1.394 178.259 176.870 -0.007 0.000 1.113 95 L CA 0.513 55.351 54.840 -0.004 0.000 0.876 95 L CB 0.478 42.536 42.059 -0.002 0.000 1.072 95 L HN 0.486 nan 8.230 nan 0.000 0.468 96 G N -0.326 108.469 108.800 -0.010 0.000 2.255 96 G HA2 -0.205 3.761 3.960 0.010 0.000 0.196 96 G HA3 -0.205 3.761 3.960 0.010 0.000 0.196 96 G C 0.471 175.361 174.900 -0.017 0.000 0.998 96 G CA -0.213 44.879 45.100 -0.013 0.000 0.656 96 G HN 0.362 nan 8.290 nan 0.000 0.490 97 A N 1.180 123.989 122.820 -0.018 0.000 2.566 97 A HA 0.507 4.833 4.320 0.010 0.000 0.245 97 A C 1.626 179.192 177.584 -0.030 0.000 1.056 97 A CA 1.948 53.969 52.037 -0.027 0.000 0.757 97 A CB 0.109 19.091 19.000 -0.030 0.000 0.979 97 A HN 1.581 nan 8.150 nan 0.000 0.508 98 T N -0.082 114.450 114.554 -0.035 0.000 3.060 98 T HA 0.300 4.656 4.350 0.010 0.000 0.249 98 T C 0.567 175.243 174.700 -0.041 0.000 1.079 98 T CA 0.391 62.472 62.100 -0.032 0.000 1.013 98 T CB -0.116 68.736 68.868 -0.027 0.000 0.975 98 T HN 0.779 nan 8.240 nan 0.000 0.518 99 R N 0.062 120.526 120.500 -0.061 0.000 2.563 99 R HA 0.574 4.921 4.340 0.010 0.000 0.262 99 R C -2.116 174.113 176.300 -0.117 0.000 1.128 99 R CA -0.701 55.352 56.100 -0.078 0.000 0.969 99 R CB 1.306 31.556 30.300 -0.083 0.000 1.251 99 R HN 0.278 nan 8.270 nan 0.000 0.442 100 I N 3.329 123.841 120.570 -0.096 0.000 2.378 100 I HA 0.309 4.485 4.170 0.010 0.000 0.291 100 I C -0.673 175.385 176.117 -0.098 0.000 0.992 100 I CA -0.839 60.401 61.300 -0.101 0.000 1.154 100 I CB 2.036 40.006 38.000 -0.050 0.000 1.315 100 I HN 0.502 nan 8.210 nan 0.000 0.448 101 Q N 8.868 128.589 119.800 -0.132 0.000 2.363 101 Q HA 0.480 4.827 4.340 0.010 0.000 0.265 101 Q C -2.713 173.322 176.000 0.059 0.000 1.032 101 Q CA -1.944 53.835 55.803 -0.040 0.000 0.746 101 Q CB 1.917 30.620 28.738 -0.058 0.000 1.237 101 Q HN 0.203 nan 8.270 nan 0.000 0.475 102 P HA 0.158 nan 4.420 nan 0.000 0.271 102 P C -0.970 176.393 177.300 0.104 0.000 1.216 102 P CA 0.089 63.232 63.100 0.072 0.000 0.776 102 P CB 0.654 32.382 31.700 0.046 0.000 0.881 103 L N 2.526 123.820 121.223 0.119 0.000 2.365 103 L HA 0.435 4.781 4.340 0.010 0.000 0.273 103 L C -0.418 176.510 176.870 0.098 0.000 1.000 103 L CA -1.277 53.635 54.840 0.120 0.000 0.819 103 L CB 2.236 44.392 42.059 0.162 0.000 1.284 103 L HN 0.018 nan 8.230 nan 0.000 0.418 104 V N 1.373 121.330 119.914 0.072 0.000 2.339 104 V HA 0.233 4.359 4.120 0.010 0.000 0.261 104 V C 0.546 176.681 176.094 0.069 0.000 1.058 104 V CA -0.387 61.950 62.300 0.063 0.000 0.897 104 V CB 0.681 32.530 31.823 0.042 0.000 1.052 104 V HN 0.881 nan 8.190 nan 0.000 0.480 105 T N 1.742 116.358 114.554 0.103 0.000 2.929 105 T HA 0.477 4.833 4.350 0.010 0.000 0.284 105 T C 1.168 175.938 174.700 0.116 0.000 1.014 105 T CA -0.730 61.443 62.100 0.122 0.000 1.051 105 T CB 1.742 70.754 68.868 0.239 0.000 1.028 105 T HN 0.445 nan 8.240 nan 0.000 0.485 106 R N 0.401 120.967 120.500 0.109 0.000 2.168 106 R HA -0.200 4.146 4.340 0.010 0.000 0.242 106 R C 1.903 178.372 176.300 0.282 0.000 1.123 106 R CA 2.496 58.701 56.100 0.174 0.000 0.928 106 R CB -0.725 29.689 30.300 0.190 0.000 0.873 106 R HN 0.789 nan 8.270 nan 0.000 0.434 107 H N -0.128 118.975 119.070 0.055 0.000 2.543 107 H HA 0.072 4.634 4.556 0.010 0.000 0.269 107 H C 0.179 175.522 175.328 0.026 0.000 1.005 107 H CA -0.211 55.859 56.048 0.036 0.000 1.146 107 H CB 0.112 29.895 29.762 0.035 0.000 1.353 107 H HN 0.181 nan 8.280 nan 0.000 0.595 108 S N 0.854 116.642 115.700 0.147 0.000 2.416 108 S HA 0.079 4.555 4.470 0.010 0.000 0.302 108 S C 1.503 176.139 174.600 0.059 0.000 1.120 108 S CA -0.588 57.663 58.200 0.084 0.000 1.067 108 S CB 0.893 64.139 63.200 0.077 0.000 1.057 108 S HN 0.036 nan 8.310 nan 0.000 0.518 109 V N 3.774 123.713 119.914 0.041 0.000 2.223 109 V HA -0.125 4.001 4.120 0.010 0.000 0.253 109 V C -0.940 175.168 176.094 0.023 0.000 1.061 109 V CA 1.778 64.092 62.300 0.024 0.000 1.035 109 V CB -2.014 29.817 31.823 0.013 0.000 0.653 109 V HN 0.771 nan 8.190 nan 0.000 0.454 110 P HA 0.092 nan 4.420 nan 0.000 0.268 110 P C -0.242 177.074 177.300 0.027 0.000 1.205 110 P CA 0.213 63.325 63.100 0.021 0.000 0.771 110 P CB 0.727 32.438 31.700 0.018 0.000 0.858 111 K N 0.776 121.190 120.400 0.024 0.000 2.380 111 K HA 0.139 4.465 4.320 0.010 0.000 0.198 111 K C 0.978 177.593 176.600 0.025 0.000 1.070 111 K CA 0.527 56.830 56.287 0.027 0.000 1.040 111 K CB 0.929 33.442 32.500 0.023 0.000 0.903 111 K HN 0.705 nan 8.250 nan 0.000 0.549 115 E N 0.401 120.605 120.200 0.007 0.000 2.219 115 E HA -0.076 4.280 4.350 0.010 0.000 0.198 115 E C 2.263 178.866 176.600 0.005 0.000 0.998 115 E CA 2.785 59.188 56.400 0.006 0.000 0.818 115 E CB -0.481 29.222 29.700 0.006 0.000 0.741 115 E HN 0.648 nan 8.360 nan 0.000 0.477 116 G N 0.215 109.018 108.800 0.005 0.000 2.404 116 G HA2 -0.302 3.664 3.960 0.010 0.000 0.215 116 G HA3 -0.302 3.664 3.960 0.010 0.000 0.215 116 G C 1.697 176.600 174.900 0.005 0.000 1.174 116 G CA 0.973 46.076 45.100 0.004 0.000 0.780 116 G HN 0.311 nan 8.290 nan 0.000 0.537 117 K N -0.003 120.400 120.400 0.006 0.000 2.001 117 K HA 0.038 4.364 4.320 0.010 0.000 0.208 117 K C 2.314 178.917 176.600 0.006 0.000 1.048 117 K CA 0.919 57.209 56.287 0.006 0.000 0.932 117 K CB -0.651 31.853 32.500 0.007 0.000 0.715 117 K HN 0.174 nan 8.250 nan 0.000 0.437 118 L N 1.146 122.373 121.223 0.007 0.000 2.263 118 L HA -0.122 4.224 4.340 0.010 0.000 0.216 118 L C 2.052 178.924 176.870 0.004 0.000 1.111 118 L CA 1.621 56.464 54.840 0.006 0.000 0.773 118 L CB -0.328 41.736 42.059 0.008 0.000 0.906 118 L HN 0.177 nan 8.230 nan 0.000 0.439 119 R N -1.078 119.425 120.500 0.004 0.000 2.057 119 R HA -0.127 4.219 4.340 0.010 0.000 0.229 119 R C 2.416 178.717 176.300 0.002 0.000 1.136 119 R CA 1.165 57.267 56.100 0.003 0.000 0.952 119 R CB -0.191 30.111 30.300 0.003 0.000 0.848 119 R HN 0.210 nan 8.270 nan 0.000 0.430 120 R N 1.008 121.509 120.500 0.002 0.000 2.096 120 R HA -0.041 4.306 4.340 0.010 0.000 0.235 120 R C 2.007 178.307 176.300 0.001 0.000 1.127 120 R CA 1.372 57.473 56.100 0.002 0.000 0.968 120 R CB -0.661 29.640 30.300 0.002 0.000 0.861 120 R HN 0.217 nan 8.270 nan 0.000 0.440 121 L N -0.113 121.111 121.223 0.001 0.000 2.046 121 L HA -0.139 4.207 4.340 0.010 0.000 0.208 121 L C 2.546 179.416 176.870 -0.001 0.000 1.077 121 L CA 1.732 56.572 54.840 0.000 0.000 0.747 121 L CB -0.406 41.654 42.059 0.001 0.000 0.896 121 L HN 0.199 nan 8.230 nan 0.000 0.432 122 R N -0.179 120.320 120.500 -0.001 0.000 2.115 122 R HA -0.100 4.246 4.340 0.010 0.000 0.230 122 R C 2.426 178.725 176.300 -0.001 0.000 1.111 122 R CA 1.138 57.237 56.100 -0.002 0.000 0.976 122 R CB -0.421 29.879 30.300 -0.001 0.000 0.870 122 R HN 0.358 nan 8.270 nan 0.000 0.445 123 A N 0.825 123.644 122.820 -0.000 0.000 1.858 123 A HA -0.116 4.210 4.320 0.010 0.000 0.216 123 A C 2.353 179.937 177.584 -0.000 0.000 1.190 123 A CA 1.399 53.436 52.037 -0.000 0.000 0.617 123 A CB -0.680 18.320 19.000 0.001 0.000 0.827 123 A HN 0.098 nan 8.150 nan 0.000 0.443 124 V N 0.101 120.014 119.914 -0.000 0.000 2.332 124 V HA -0.294 3.832 4.120 0.010 0.000 0.248 124 V C 3.018 179.111 176.094 -0.002 0.000 1.055 124 V CA 2.056 64.355 62.300 -0.001 0.000 1.038 124 V CB -1.418 30.404 31.823 -0.001 0.000 0.651 124 V HN 0.648 nan 8.190 nan 0.000 0.450 125 A N -0.073 122.746 122.820 -0.003 0.000 1.835 125 A HA -0.225 4.101 4.320 0.010 0.000 0.215 125 A C 2.230 179.812 177.584 -0.004 0.000 1.199 125 A CA 2.141 54.175 52.037 -0.005 0.000 0.615 125 A CB -0.806 18.190 19.000 -0.007 0.000 0.838 125 A HN 0.499 nan 8.150 nan 0.000 0.444 126 L N -0.626 120.595 121.223 -0.003 0.000 2.450 126 L HA -0.197 4.149 4.340 0.010 0.000 0.225 126 L C 2.196 179.065 176.870 -0.001 0.000 1.145 126 L CA 2.140 56.978 54.840 -0.003 0.000 0.801 126 L CB -0.136 41.922 42.059 -0.002 0.000 0.924 126 L HN 0.714 nan 8.230 nan 0.000 0.447 127 E N -0.906 119.294 120.200 -0.001 0.000 2.162 127 E HA -0.063 4.293 4.350 0.010 0.000 0.193 127 E C 2.153 178.754 176.600 0.001 0.000 0.953 127 E CA 0.663 57.063 56.400 0.000 0.000 0.849 127 E CB -0.011 29.689 29.700 0.001 0.000 0.810 127 E HN 0.531 nan 8.360 nan 0.000 0.470 128 A N 1.361 124.181 122.820 -0.000 0.000 1.933 128 A HA -0.083 4.243 4.320 0.010 0.000 0.218 128 A C 2.319 179.903 177.584 -0.000 0.000 1.175 128 A CA 1.720 53.757 52.037 -0.000 0.000 0.628 128 A CB -0.604 18.396 19.000 -0.001 0.000 0.814 128 A HN 0.382 nan 8.150 nan 0.000 0.444 129 A N -0.418 122.401 122.820 -0.002 0.000 1.897 129 A HA -0.095 4.231 4.320 0.010 0.000 0.215 129 A C 2.105 179.689 177.584 0.000 0.000 1.181 129 A CA 1.841 53.876 52.037 -0.002 0.000 0.620 129 A CB -0.402 18.596 19.000 -0.004 0.000 0.821 129 A HN 0.508 nan 8.150 nan 0.000 0.443 130 K N -0.432 119.968 120.400 0.001 0.000 2.057 130 K HA -0.162 4.164 4.320 0.010 0.000 0.207 130 K C 2.043 178.646 176.600 0.005 0.000 1.049 130 K CA 1.729 58.017 56.287 0.003 0.000 0.931 130 K CB -0.149 32.353 32.500 0.002 0.000 0.714 130 K HN 0.595 nan 8.250 nan 0.000 0.440 131 Q N -0.621 119.182 119.800 0.005 0.000 2.451 131 Q HA -0.025 4.321 4.340 0.010 0.000 0.206 131 Q C 1.385 177.390 176.000 0.009 0.000 0.947 131 Q CA 1.014 56.821 55.803 0.007 0.000 0.937 131 Q CB 0.511 29.253 28.738 0.006 0.000 1.025 131 Q HN 0.334 nan 8.270 nan 0.000 0.511 132 S N -2.474 113.230 115.700 0.007 0.000 2.512 132 S HA 0.328 4.804 4.470 0.010 0.000 0.216 132 S C 1.373 175.978 174.600 0.010 0.000 1.006 132 S CA 0.336 58.541 58.200 0.008 0.000 0.915 132 S CB 1.053 64.256 63.200 0.004 0.000 0.824 132 S HN 0.407 nan 8.310 nan 0.000 0.497 133 G N 1.662 110.468 108.800 0.009 0.000 2.259 133 G HA2 -0.217 3.749 3.960 0.010 0.000 0.217 133 G HA3 -0.217 3.749 3.960 0.010 0.000 0.217 133 G C 0.153 175.054 174.900 0.002 0.000 1.001 133 G CA -0.394 44.712 45.100 0.009 0.000 0.627 133 G HN 0.538 nan 8.290 nan 0.000 0.501 134 R N 0.362 120.861 120.500 -0.001 0.000 2.585 134 R HA 0.366 4.712 4.340 0.010 0.000 0.275 134 R C 1.316 177.613 176.300 -0.004 0.000 1.018 134 R CA 0.411 56.508 56.100 -0.005 0.000 1.072 134 R CB 1.155 31.451 30.300 -0.007 0.000 0.953 134 R HN 0.128 nan 8.270 nan 0.000 0.419 135 V N 3.004 122.914 119.914 -0.006 0.000 2.949 135 V HA -0.023 4.103 4.120 0.010 0.000 0.245 135 V C 0.733 176.823 176.094 -0.006 0.000 1.086 135 V CA 0.601 62.898 62.300 -0.005 0.000 1.097 135 V CB 0.498 32.317 31.823 -0.006 0.000 0.762 135 V HN 0.445 nan 8.190 nan 0.000 0.470 136 V N 1.345 121.254 119.914 -0.009 0.000 2.715 136 V HA 0.163 4.289 4.120 0.010 0.000 0.299 136 V C -0.033 176.056 176.094 -0.009 0.000 1.054 136 V CA 0.063 62.358 62.300 -0.009 0.000 1.077 136 V CB 1.459 33.275 31.823 -0.012 0.000 0.972 136 V HN 0.143 nan 8.190 nan 0.000 0.484 137 V N 6.657 126.565 119.914 -0.009 0.000 2.384 137 V HA 0.330 4.456 4.120 0.010 0.000 0.287 137 V C -2.200 173.886 176.094 -0.012 0.000 1.020 137 V CA -1.836 60.459 62.300 -0.009 0.000 0.850 137 V CB 1.463 33.282 31.823 -0.007 0.000 0.987 137 V HN 0.803 nan 8.190 nan 0.000 0.436 138 P HA 0.106 nan 4.420 nan 0.000 0.265 138 P C -0.254 177.034 177.300 -0.019 0.000 1.193 138 P CA 0.040 63.127 63.100 -0.020 0.000 0.765 138 P CB 0.438 32.125 31.700 -0.022 0.000 0.823 139 E N 1.268 121.454 120.200 -0.023 0.000 2.223 139 E HA 0.205 4.561 4.350 0.010 0.000 0.282 139 E C -0.617 175.969 176.600 -0.023 0.000 1.046 139 E CA -0.523 55.866 56.400 -0.019 0.000 0.857 139 E CB 0.710 30.399 29.700 -0.018 0.000 1.055 139 E HN 0.140 nan 8.360 nan 0.000 0.409 140 V N 6.221 126.127 119.914 -0.014 0.000 2.294 140 V HA 0.199 4.326 4.120 0.010 0.000 0.272 140 V C 0.119 176.211 176.094 -0.004 0.000 1.027 140 V CA -0.392 61.901 62.300 -0.012 0.000 0.823 140 V CB 0.043 31.862 31.823 -0.007 0.000 1.030 140 V HN 0.525 nan 8.190 nan 0.000 0.457 141 L N 6.138 127.360 121.223 -0.003 0.000 2.439 141 L HA 0.512 4.858 4.340 0.010 0.000 0.259 141 L C -2.214 174.666 176.870 0.016 0.000 1.129 141 L CA -1.967 52.878 54.840 0.008 0.000 0.803 141 L CB 0.812 42.879 42.059 0.013 0.000 1.161 141 L HN 0.336 nan 8.230 nan 0.000 0.462 142 P HA 0.088 nan 4.420 nan 0.000 0.269 142 P C -2.406 174.913 177.300 0.032 0.000 1.209 142 P CA -0.852 62.261 63.100 0.022 0.000 0.776 142 P CB -0.113 31.599 31.700 0.020 0.000 0.876 143 P HA 0.061 nan 4.420 nan 0.000 0.269 143 P C -0.422 176.905 177.300 0.044 0.000 1.217 143 P CA 0.647 63.773 63.100 0.043 0.000 0.783 143 P CB 0.459 32.182 31.700 0.038 0.000 0.898 144 I N -3.565 117.037 120.570 0.054 0.000 3.181 144 I HA 0.641 4.817 4.170 0.010 0.000 0.311 144 I C -3.211 172.928 176.117 0.037 0.000 1.287 144 I CA -3.462 57.864 61.300 0.044 0.000 0.958 144 I CB 2.075 40.107 38.000 0.053 0.000 1.294 144 I HN 0.013 nan 8.210 nan 0.000 0.467 145 P HA 0.391 nan 4.420 nan 0.000 0.279 145 P C 0.636 177.913 177.300 -0.039 0.000 1.252 145 P CA -0.538 62.559 63.100 -0.005 0.000 0.811 145 P CB 1.176 32.869 31.700 -0.012 0.000 1.035 146 L N 1.615 122.792 121.223 -0.075 0.000 2.013 146 L HA -0.289 4.057 4.340 0.010 0.000 0.212 146 L C 2.335 179.099 176.870 -0.177 0.000 1.073 146 L CA 2.070 56.807 54.840 -0.171 0.000 0.753 146 L CB -0.736 41.176 42.059 -0.244 0.000 0.890 146 L HN 0.517 nan 8.230 nan 0.000 0.432 147 K N 0.087 120.411 120.400 -0.128 0.000 2.242 147 K HA -0.231 4.096 4.320 0.010 0.000 0.206 147 K C 1.845 178.392 176.600 -0.088 0.000 1.045 147 K CA 1.656 57.879 56.287 -0.106 0.000 0.930 147 K CB -0.554 31.904 32.500 -0.070 0.000 0.726 147 K HN 0.303 nan 8.250 nan 0.000 0.462 148 A N 1.760 124.537 122.820 -0.071 0.000 2.014 148 A HA 0.068 4.394 4.320 0.010 0.000 0.218 148 A C 1.004 178.552 177.584 -0.059 0.000 1.163 148 A CA 0.408 52.420 52.037 -0.041 0.000 0.652 148 A CB -0.242 18.755 19.000 -0.005 0.000 0.808 148 A HN 0.129 nan 8.150 nan 0.000 0.449 149 V N 3.669 123.496 119.914 -0.144 0.000 2.486 149 V HA 0.018 4.144 4.120 0.010 0.000 0.290 149 V C -1.373 174.638 176.094 -0.138 0.000 0.991 149 V CA -0.683 61.459 62.300 -0.262 0.000 1.142 149 V CB -0.316 31.183 31.823 -0.541 0.000 0.926 149 V HN 0.435 nan 8.190 nan 0.000 0.472 150 P HA 0.080 nan 4.420 nan 0.000 0.288 150 P C -0.442 176.882 177.300 0.039 0.000 1.291 150 P CA -0.483 62.623 63.100 0.010 0.000 0.766 150 P CB 0.648 32.376 31.700 0.047 0.000 1.242 151 Q N -0.548 119.272 119.800 0.032 0.000 2.327 151 Q HA 0.346 4.692 4.340 0.010 0.000 0.254 151 Q C -0.240 175.770 176.000 0.017 0.000 0.952 151 Q CA -0.256 55.563 55.803 0.028 0.000 0.884 151 Q CB 0.959 29.703 28.738 0.009 0.000 1.224 151 Q HN 0.308 nan 8.270 nan 0.000 0.422 152 V N -1.649 118.245 119.914 -0.033 0.000 2.588 152 V HA 0.629 4.755 4.120 0.010 0.000 0.304 152 V C 0.759 176.785 176.094 -0.114 0.000 1.042 152 V CA -0.407 61.835 62.300 -0.096 0.000 0.877 152 V CB 1.345 33.011 31.823 -0.263 0.000 0.996 152 V HN 0.808 nan 8.190 nan 0.000 0.425 153 A N 2.824 125.598 122.820 -0.077 0.000 2.024 153 A HA -0.028 4.298 4.320 0.010 0.000 0.220 153 A C 1.026 178.553 177.584 -0.094 0.000 1.164 153 A CA 1.947 53.945 52.037 -0.066 0.000 0.643 153 A CB -0.283 18.691 19.000 -0.044 0.000 0.806 153 A HN 1.133 nan 8.150 nan 0.000 0.451 154 Q N -2.299 117.415 119.800 -0.144 0.000 2.378 154 Q HA 0.487 4.833 4.340 0.010 0.000 0.262 154 Q C -1.073 174.741 176.000 -0.310 0.000 0.978 154 Q CA -0.037 55.663 55.803 -0.172 0.000 0.918 154 Q CB 1.564 30.240 28.738 -0.105 0.000 1.415 154 Q HN 0.409 nan 8.270 nan 0.000 0.409 155 G N 3.341 111.891 108.800 -0.418 0.000 2.740 155 G HA2 0.619 4.585 3.960 0.010 0.000 0.296 155 G HA3 0.619 4.585 3.960 0.010 0.000 0.296 155 G C -1.562 173.161 174.900 -0.294 0.000 1.439 155 G CA -0.455 44.197 45.100 -0.747 0.000 1.066 155 G HN 0.465 nan 8.290 nan 0.000 0.527 156 L N 2.105 123.307 121.223 -0.035 0.000 2.356 156 L HA 0.646 4.992 4.340 0.010 0.000 0.277 156 L C -0.512 176.550 176.870 0.320 0.000 0.996 156 L CA -1.284 53.637 54.840 0.135 0.000 0.822 156 L CB 2.140 44.250 42.059 0.085 0.000 1.256 156 L HN 0.351 nan 8.230 nan 0.000 0.413 157 V N 3.513 123.619 119.914 0.319 0.000 2.350 157 V HA 0.593 4.719 4.120 0.010 0.000 0.285 157 V C 0.480 176.726 176.094 0.253 0.000 1.014 157 V CA -0.466 62.030 62.300 0.325 0.000 0.831 157 V CB 1.534 33.522 31.823 0.275 0.000 1.000 157 V HN 0.858 nan 8.190 nan 0.000 0.433 158 A N 5.533 128.482 122.820 0.215 0.000 2.513 158 A HA 0.284 4.611 4.320 0.010 0.000 0.274 158 A C -0.170 177.535 177.584 0.203 0.000 1.115 158 A CA 0.457 52.587 52.037 0.156 0.000 0.792 158 A CB -0.707 18.346 19.000 0.088 0.000 1.053 158 A HN 1.160 nan 8.150 nan 0.000 0.515 159 H N 2.365 121.481 119.070 0.077 0.000 2.727 159 H HA 0.405 4.967 4.556 0.010 0.000 0.330 159 H C 0.740 176.092 175.328 0.040 0.000 0.986 159 H CA -0.483 55.606 56.048 0.070 0.000 1.251 159 H CB 1.275 31.090 29.762 0.088 0.000 1.493 159 H HN 0.182 nan 8.280 nan 0.000 0.515 160 V N 3.368 123.072 119.914 -0.350 0.000 2.370 160 V HA -0.181 3.945 4.120 0.010 0.000 0.252 160 V C 1.765 177.679 176.094 -0.300 0.000 1.068 160 V CA 2.177 64.313 62.300 -0.272 0.000 1.061 160 V CB -0.583 31.100 31.823 -0.234 0.000 0.656 160 V HN 0.933 nan 8.190 nan 0.000 0.455 161 G N -0.415 108.013 108.800 -0.620 0.000 3.506 161 G HA2 0.593 4.559 3.960 0.010 0.000 0.268 161 G HA3 0.593 4.559 3.960 0.010 0.000 0.268 161 G C -0.222 174.743 174.900 0.109 0.000 0.959 161 G CA 0.678 45.650 45.100 -0.213 0.000 1.823 161 G HN 0.642 nan 8.290 nan 0.000 0.615 162 A N 0.693 123.555 122.820 0.069 0.000 2.532 162 A HA 0.854 5.180 4.320 0.010 0.000 0.290 162 A C 0.692 178.311 177.584 0.059 0.000 1.143 162 A CA 0.086 52.194 52.037 0.117 0.000 0.728 162 A CB 1.338 20.428 19.000 0.150 0.000 1.317 162 A HN 0.637 nan 8.150 nan 0.000 0.414 163 T N -2.704 111.884 114.554 0.056 0.000 3.058 163 T HA 0.547 4.903 4.350 0.010 0.000 0.278 163 T C 0.517 175.236 174.700 0.033 0.000 0.974 163 T CA 0.816 62.937 62.100 0.036 0.000 0.893 163 T CB -0.072 68.814 68.868 0.031 0.000 1.138 163 T HN 1.646 nan 8.240 nan 0.000 0.529 164 A N 2.050 124.895 122.820 0.041 0.000 2.301 164 A HA 0.716 5.043 4.320 0.010 0.000 0.298 164 A C 0.222 177.826 177.584 0.034 0.000 1.185 164 A CA -0.847 51.211 52.037 0.035 0.000 0.830 164 A CB 0.465 19.488 19.000 0.038 0.000 1.112 164 A HN 0.467 nan 8.150 nan 0.000 0.508 165 R N 1.894 122.409 120.500 0.025 0.000 2.531 165 R HA 0.278 4.624 4.340 0.010 0.000 0.273 165 R C 0.843 177.157 176.300 0.023 0.000 1.070 165 R CA -0.637 55.477 56.100 0.023 0.000 1.112 165 R CB 0.939 31.249 30.300 0.016 0.000 1.049 165 R HN 0.512 nan 8.270 nan 0.000 0.508 166 V N 2.697 122.626 119.914 0.024 0.000 2.343 166 V HA -0.255 3.871 4.120 0.010 0.000 0.247 166 V C 2.152 178.255 176.094 0.014 0.000 1.051 166 V CA 2.028 64.341 62.300 0.023 0.000 1.036 166 V CB -0.700 31.137 31.823 0.025 0.000 0.654 166 V HN 0.768 nan 8.190 nan 0.000 0.451 167 R N 0.791 121.297 120.500 0.011 0.000 2.357 167 R HA -0.049 4.297 4.340 0.010 0.000 0.202 167 R C 1.316 177.619 176.300 0.005 0.000 1.047 167 R CA 1.186 57.290 56.100 0.006 0.000 1.034 167 R CB -0.370 29.933 30.300 0.005 0.000 0.875 167 R HN 0.570 nan 8.270 nan 0.000 0.473 168 E N 0.283 120.488 120.200 0.008 0.000 2.460 168 E HA 0.050 4.406 4.350 0.010 0.000 0.200 168 E C 0.965 177.568 176.600 0.005 0.000 1.011 168 E CA 0.161 56.565 56.400 0.007 0.000 0.912 168 E CB 0.928 30.633 29.700 0.009 0.000 0.953 168 E HN 0.179 nan 8.360 nan 0.000 0.494 169 V N 0.488 120.405 119.914 0.005 0.000 3.371 169 V HA 0.051 4.178 4.120 0.010 0.000 0.246 169 V C 0.479 176.570 176.094 -0.005 0.000 1.303 169 V CA -0.254 62.047 62.300 0.001 0.000 1.156 169 V CB 0.412 32.238 31.823 0.005 0.000 0.929 169 V HN 0.158 nan 8.190 nan 0.000 0.459 170 L N 2.831 124.052 121.223 -0.003 0.000 2.700 170 L HA 0.063 4.409 4.340 0.010 0.000 0.276 170 L C -0.024 176.840 176.870 -0.011 0.000 1.200 170 L CA 1.025 55.861 54.840 -0.007 0.000 0.951 170 L CB -0.278 41.780 42.059 -0.002 0.000 1.226 170 L HN 0.211 nan 8.230 nan 0.000 0.489 171 D N 7.853 128.242 120.400 -0.017 0.000 2.473 171 D HA 0.249 4.895 4.640 0.010 0.000 0.226 171 D C -1.732 174.557 176.300 -0.018 0.000 1.089 171 D CA -1.791 52.198 54.000 -0.017 0.000 0.883 171 D CB 1.588 42.374 40.800 -0.022 0.000 1.029 171 D HN 0.408 nan 8.370 nan 0.000 0.517 172 P HA -0.161 nan 4.420 nan 0.000 0.217 172 P C 0.875 178.165 177.300 -0.016 0.000 1.148 172 P CA 1.008 64.099 63.100 -0.015 0.000 0.828 172 P CB 0.607 32.299 31.700 -0.013 0.000 0.783 173 E N -0.158 120.032 120.200 -0.016 0.000 2.216 173 E HA -0.026 4.330 4.350 0.010 0.000 0.192 173 E C 0.564 177.153 176.600 -0.018 0.000 0.988 173 E CA 0.589 56.979 56.400 -0.016 0.000 0.834 173 E CB 0.019 29.710 29.700 -0.014 0.000 0.772 173 E HN 0.447 nan 8.360 nan 0.000 0.479 174 K N 1.690 122.078 120.400 -0.021 0.000 2.098 174 K HA 0.244 4.570 4.320 0.010 0.000 0.261 174 K C -2.367 174.217 176.600 -0.027 0.000 0.987 174 K CA -2.062 54.210 56.287 -0.025 0.000 0.916 174 K CB 0.747 33.229 32.500 -0.030 0.000 1.039 174 K HN -0.110 nan 8.250 nan 0.000 0.455 175 P HA -0.041 nan 4.420 nan 0.000 0.271 175 P C -0.937 176.343 177.300 -0.033 0.000 1.238 175 P CA -0.231 62.855 63.100 -0.024 0.000 0.794 175 P CB 0.550 32.239 31.700 -0.018 0.000 0.959 176 L N 0.518 121.725 121.223 -0.025 0.000 2.362 176 L HA 0.695 5.041 4.340 0.010 0.000 0.271 176 L C -0.825 176.041 176.870 -0.007 0.000 1.002 176 L CA -0.685 54.139 54.840 -0.028 0.000 0.818 176 L CB 1.723 43.773 42.059 -0.014 0.000 1.298 176 L HN 0.527 nan 8.230 nan 0.000 0.420 177 A N 5.544 128.352 122.820 -0.022 0.000 2.353 177 A HA 0.804 5.130 4.320 0.010 0.000 0.299 177 A C -1.446 176.249 177.584 0.184 0.000 1.089 177 A CA -0.451 51.648 52.037 0.102 0.000 0.736 177 A CB 0.761 19.748 19.000 -0.021 0.000 1.195 177 A HN 0.632 nan 8.150 nan 0.000 0.447 178 L N 1.261 122.692 121.223 0.346 0.000 2.319 178 L HA 0.938 5.284 4.340 0.010 0.000 0.267 178 L C 0.228 177.423 176.870 0.542 0.000 1.011 178 L CA -0.826 54.230 54.840 0.359 0.000 0.818 178 L CB 2.248 44.419 42.059 0.186 0.000 1.316 178 L HN 0.828 nan 8.230 nan 0.000 0.432 179 A N 1.476 124.558 122.820 0.437 0.000 2.465 179 A HA 0.743 5.069 4.320 0.010 0.000 0.292 179 A C -1.363 176.416 177.584 0.324 0.000 1.041 179 A CA -0.409 51.876 52.037 0.414 0.000 0.718 179 A CB 1.592 20.772 19.000 0.299 0.000 1.266 179 A HN 0.323 nan 8.150 nan 0.000 0.403 180 V N 1.347 121.367 119.914 0.177 0.000 2.769 180 V HA 0.817 4.944 4.120 0.010 0.000 0.312 180 V C 0.905 176.651 176.094 -0.580 0.000 1.061 180 V CA -0.185 62.056 62.300 -0.098 0.000 0.931 180 V CB 2.073 33.866 31.823 -0.051 0.000 1.010 180 V HN 1.257 nan 8.190 nan 0.000 0.433 181 G N 2.998 111.243 108.800 -0.925 0.000 2.451 181 G HA2 0.628 4.594 3.960 0.010 0.000 0.303 181 G HA3 0.628 4.594 3.960 0.010 0.000 0.303 181 G C -2.369 172.237 174.900 -0.490 0.000 1.166 181 G CA -1.198 43.143 45.100 -1.265 0.000 0.884 181 G HN 0.550 nan 8.290 nan 0.000 0.514 182 P HA 0.079 nan 4.420 nan 0.000 0.285 182 P C 0.341 177.588 177.300 -0.087 0.000 1.282 182 P CA -0.037 62.991 63.100 -0.120 0.000 0.778 182 P CB 1.062 32.743 31.700 -0.031 0.000 1.222 183 E N -0.436 119.742 120.200 -0.036 0.000 2.171 183 E HA -0.133 4.223 4.350 0.010 0.000 0.197 183 E C 2.154 178.751 176.600 -0.005 0.000 0.997 183 E CA 2.201 58.587 56.400 -0.022 0.000 0.810 183 E CB -1.128 28.568 29.700 -0.008 0.000 0.738 183 E HN 0.683 nan 8.360 nan 0.000 0.467 184 G N -0.682 108.136 108.800 0.030 0.000 2.408 184 G HA2 0.318 4.284 3.960 0.010 0.000 0.213 184 G HA3 0.318 4.284 3.960 0.010 0.000 0.213 184 G C 0.699 175.635 174.900 0.059 0.000 1.177 184 G CA 0.361 45.516 45.100 0.092 0.000 0.802 184 G HN 0.597 nan 8.290 nan 0.000 0.533 185 G N -1.670 107.118 108.800 -0.019 0.000 2.408 185 G HA2 0.032 3.998 3.960 0.010 0.000 0.682 185 G HA3 0.032 3.998 3.960 0.010 0.000 0.682 185 G C -0.618 174.221 174.900 -0.101 0.000 1.303 185 G CA -0.882 44.146 45.100 -0.120 0.000 0.966 185 G HN 0.286 nan 8.290 nan 0.000 0.560 186 F N 1.260 121.175 119.950 -0.059 0.000 2.429 186 F HA 0.513 5.046 4.527 0.010 0.000 0.348 186 F C 1.363 177.059 175.800 -0.174 0.000 1.109 186 F CA -0.102 57.829 58.000 -0.115 0.000 1.232 186 F CB 1.292 40.255 39.000 -0.062 0.000 1.157 186 F HN 0.775 nan 8.300 nan 0.000 0.564 187 A N 2.939 125.729 122.820 -0.051 0.000 2.371 187 A HA 0.086 4.412 4.320 0.010 0.000 0.257 187 A C 1.422 178.981 177.584 -0.042 0.000 1.089 187 A CA -0.493 51.458 52.037 -0.142 0.000 0.794 187 A CB 0.564 19.456 19.000 -0.180 0.000 1.029 187 A HN 0.896 nan 8.150 nan 0.000 0.488 188 E N 1.110 121.306 120.200 -0.007 0.000 2.169 188 E HA -0.263 4.093 4.350 0.010 0.000 0.202 188 E C 1.449 178.017 176.600 -0.054 0.000 1.016 188 E CA 2.067 58.466 56.400 -0.002 0.000 0.817 188 E CB 0.039 29.750 29.700 0.020 0.000 0.736 188 E HN 0.825 nan 8.360 nan 0.000 0.462 189 E N 0.358 120.523 120.200 -0.058 0.000 2.107 189 E HA -0.153 4.204 4.350 0.010 0.000 0.191 189 E C 1.902 178.423 176.600 -0.131 0.000 0.982 189 E CA 0.775 57.128 56.400 -0.078 0.000 0.809 189 E CB -0.482 29.184 29.700 -0.055 0.000 0.756 189 E HN 0.448 nan 8.360 nan 0.000 0.459 190 E N 1.232 121.338 120.200 -0.158 0.000 2.047 190 E HA -0.097 4.259 4.350 0.010 0.000 0.191 190 E C 2.377 178.749 176.600 -0.379 0.000 0.987 190 E CA 1.288 57.525 56.400 -0.272 0.000 0.799 190 E CB -0.106 29.428 29.700 -0.276 0.000 0.752 190 E HN 0.044 nan 8.360 nan 0.000 0.449 191 V N 1.977 121.711 119.914 -0.301 0.000 2.217 191 V HA -0.356 3.770 4.120 0.010 0.000 0.248 191 V C 2.463 178.383 176.094 -0.290 0.000 1.050 191 V CA 2.191 64.292 62.300 -0.332 0.000 1.007 191 V CB -1.110 30.503 31.823 -0.350 0.000 0.639 191 V HN 0.364 nan 8.190 nan 0.000 0.452 192 A N -0.518 122.175 122.820 -0.212 0.000 1.958 192 A HA -0.285 4.041 4.320 0.010 0.000 0.221 192 A C 2.286 179.780 177.584 -0.150 0.000 1.178 192 A CA 2.505 54.452 52.037 -0.150 0.000 0.642 192 A CB -0.775 18.161 19.000 -0.106 0.000 0.816 192 A HN 0.567 nan 8.150 nan 0.000 0.453 193 L N -0.980 120.132 121.223 -0.186 0.000 2.083 193 L HA -0.149 4.198 4.340 0.010 0.000 0.209 193 L C 2.381 179.118 176.870 -0.222 0.000 1.083 193 L CA 1.324 56.054 54.840 -0.185 0.000 0.752 193 L CB -0.157 41.779 42.059 -0.204 0.000 0.899 193 L HN 0.454 nan 8.230 nan 0.000 0.433 194 L N -0.722 120.306 121.223 -0.324 0.000 2.109 194 L HA -0.162 4.184 4.340 0.010 0.000 0.207 194 L C 2.457 179.260 176.870 -0.111 0.000 1.086 194 L CA 1.013 55.605 54.840 -0.414 0.000 0.760 194 L CB -0.421 41.202 42.059 -0.727 0.000 0.910 194 L HN 0.274 nan 8.230 nan 0.000 0.437 195 E N 0.363 120.519 120.200 -0.074 0.000 2.209 195 E HA -0.212 4.144 4.350 0.010 0.000 0.196 195 E C 1.978 178.594 176.600 0.026 0.000 0.993 195 E CA 1.072 57.486 56.400 0.023 0.000 0.819 195 E CB -0.131 29.552 29.700 -0.027 0.000 0.745 195 E HN 0.483 nan 8.360 nan 0.000 0.477 196 A N 0.893 123.702 122.820 -0.019 0.000 2.235 196 A HA -0.015 4.311 4.320 0.010 0.000 0.208 196 A C 1.682 179.271 177.584 0.008 0.000 1.172 196 A CA 0.369 52.396 52.037 -0.017 0.000 0.786 196 A CB 0.089 19.062 19.000 -0.045 0.000 0.804 196 A HN -0.027 nan 8.150 nan 0.000 0.479 197 R N -1.582 118.958 120.500 0.066 0.000 2.365 197 R HA 0.214 4.560 4.340 0.010 0.000 0.223 197 R C 1.062 177.454 176.300 0.154 0.000 0.899 197 R CA 0.804 56.978 56.100 0.123 0.000 1.059 197 R CB 0.225 30.622 30.300 0.161 0.000 1.086 197 R HN 0.760 nan 8.270 nan 0.000 0.522 198 G N 0.741 109.623 108.800 0.136 0.000 2.159 198 G HA2 -0.199 3.767 3.960 0.010 0.000 0.170 198 G HA3 -0.199 3.767 3.960 0.010 0.000 0.170 198 G C -0.386 174.461 174.900 -0.087 0.000 1.007 198 G CA -0.671 44.424 45.100 -0.008 0.000 0.672 198 G HN 0.113 nan 8.290 nan 0.000 0.507 199 F N 2.289 122.205 119.950 -0.056 0.000 2.411 199 F HA 0.552 5.085 4.527 0.010 0.000 0.355 199 F C 0.954 176.735 175.800 -0.031 0.000 1.117 199 F CA -0.209 57.768 58.000 -0.040 0.000 1.139 199 F CB 1.637 40.599 39.000 -0.063 0.000 1.120 199 F HN -0.090 nan 8.300 nan 0.000 0.493 200 T N 5.977 120.590 114.554 0.098 0.000 2.743 200 T HA 0.286 4.642 4.350 0.010 0.000 0.293 200 T C -2.443 172.317 174.700 0.100 0.000 0.945 200 T CA -1.456 60.686 62.100 0.069 0.000 1.030 200 T CB 0.945 69.830 68.868 0.029 0.000 0.912 200 T HN 0.174 nan 8.240 nan 0.000 0.483 201 P HA 0.208 nan 4.420 nan 0.000 0.266 201 P C -0.854 176.516 177.300 0.118 0.000 1.195 201 P CA -0.299 62.870 63.100 0.116 0.000 0.768 201 P CB 0.476 32.233 31.700 0.095 0.000 0.838 202 V N -0.360 119.638 119.914 0.140 0.000 2.971 202 V HA 0.688 4.814 4.120 0.010 0.000 0.309 202 V C -0.440 175.711 176.094 0.095 0.000 1.130 202 V CA -0.869 61.492 62.300 0.101 0.000 0.964 202 V CB 1.965 33.840 31.823 0.087 0.000 1.029 202 V HN 0.441 nan 8.190 nan 0.000 0.427 203 S N 2.691 118.428 115.700 0.062 0.000 2.541 203 S HA 0.706 5.182 4.470 0.010 0.000 0.283 203 S C -0.063 174.554 174.600 0.029 0.000 1.196 203 S CA -0.682 57.541 58.200 0.039 0.000 1.062 203 S CB 0.955 64.170 63.200 0.025 0.000 1.009 203 S HN 0.799 nan 8.310 nan 0.000 0.502 204 L N 4.454 125.687 121.223 0.017 0.000 3.154 204 L HA 0.473 4.820 4.340 0.010 0.000 0.266 204 L C 0.842 177.714 176.870 0.003 0.000 1.300 204 L CA -0.110 54.737 54.840 0.012 0.000 1.028 204 L CB -0.384 41.682 42.059 0.012 0.000 1.412 204 L HN 1.039 nan 8.230 nan 0.000 0.564 205 G N 0.483 109.284 108.800 0.002 0.000 2.498 205 G HA2 -0.164 3.802 3.960 0.010 0.000 0.651 205 G HA3 -0.164 3.802 3.960 0.010 0.000 0.651 205 G C -0.201 174.695 174.900 -0.008 0.000 1.284 205 G CA -0.780 44.319 45.100 -0.002 0.000 0.950 205 G HN 0.292 nan 8.290 nan 0.000 0.511 206 R N -0.035 120.460 120.500 -0.009 0.000 2.515 206 R HA 0.300 4.646 4.340 0.010 0.000 0.294 206 R C 0.729 177.020 176.300 -0.014 0.000 1.021 206 R CA 0.055 56.148 56.100 -0.012 0.000 1.081 206 R CB 0.425 30.720 30.300 -0.008 0.000 1.263 206 R HN 0.399 nan 8.270 nan 0.000 0.557 207 R N 0.249 120.740 120.500 -0.015 0.000 2.750 207 R HA 0.422 4.768 4.340 0.010 0.000 0.281 207 R C -0.509 175.778 176.300 -0.021 0.000 0.972 207 R CA -0.826 55.264 56.100 -0.016 0.000 0.912 207 R CB 2.027 32.320 30.300 -0.012 0.000 1.187 207 R HN -0.025 nan 8.270 nan 0.000 0.464 208 I N 3.300 123.857 120.570 -0.023 0.000 2.648 208 I HA 0.106 4.282 4.170 0.010 0.000 0.284 208 I C -0.167 175.936 176.117 -0.024 0.000 1.153 208 I CA 0.279 61.562 61.300 -0.027 0.000 1.426 208 I CB 0.201 38.186 38.000 -0.025 0.000 1.381 208 I HN 0.248 nan 8.210 nan 0.000 0.571 209 L N 6.229 127.435 121.223 -0.028 0.000 2.381 209 L HA 0.529 4.875 4.340 0.010 0.000 0.268 209 L C 0.046 176.899 176.870 -0.030 0.000 0.997 209 L CA -0.949 53.877 54.840 -0.024 0.000 0.818 209 L CB 1.806 43.853 42.059 -0.020 0.000 1.310 209 L HN 0.567 nan 8.230 nan 0.000 0.416 210 R N 0.842 121.328 120.500 -0.025 0.000 2.734 210 R HA 0.129 4.475 4.340 0.010 0.000 0.266 210 R C 1.191 177.471 176.300 -0.035 0.000 1.044 210 R CA 0.363 56.447 56.100 -0.027 0.000 1.128 210 R CB 0.513 30.802 30.300 -0.020 0.000 1.010 210 R HN 0.856 nan 8.270 nan 0.000 0.461 211 A N 2.652 125.446 122.820 -0.044 0.000 1.948 211 A HA -0.262 4.064 4.320 0.010 0.000 0.220 211 A C 1.740 179.304 177.584 -0.035 0.000 1.177 211 A CA 1.889 53.892 52.037 -0.056 0.000 0.636 211 A CB -0.348 18.613 19.000 -0.064 0.000 0.815 211 A HN 0.832 nan 8.150 nan 0.000 0.449 212 E N -0.748 119.438 120.200 -0.024 0.000 2.028 212 E HA -0.083 4.273 4.350 0.010 0.000 0.191 212 E C 2.074 178.668 176.600 -0.011 0.000 0.988 212 E CA 1.710 58.102 56.400 -0.014 0.000 0.799 212 E CB -0.641 29.053 29.700 -0.011 0.000 0.755 212 E HN 0.538 nan 8.360 nan 0.000 0.447 213 T N 0.622 115.169 114.554 -0.012 0.000 2.881 213 T HA -0.119 4.237 4.350 0.010 0.000 0.270 213 T C 1.876 176.571 174.700 -0.007 0.000 1.068 213 T CA 1.101 63.196 62.100 -0.009 0.000 1.131 213 T CB -0.263 68.599 68.868 -0.010 0.000 0.871 213 T HN 0.272 nan 8.240 nan 0.000 0.479 214 A N 1.396 124.209 122.820 -0.012 0.000 1.897 214 A HA 0.290 4.616 4.320 0.010 0.000 0.215 214 A C 2.645 180.232 177.584 0.005 0.000 1.181 214 A CA 1.510 53.542 52.037 -0.008 0.000 0.620 214 A CB -1.022 17.963 19.000 -0.025 0.000 0.821 214 A HN 0.488 nan 8.150 nan 0.000 0.443 215 A N -0.405 122.417 122.820 0.003 0.000 1.930 215 A HA -0.001 4.325 4.320 0.010 0.000 0.217 215 A C 2.197 179.790 177.584 0.014 0.000 1.175 215 A CA 1.436 53.483 52.037 0.015 0.000 0.627 215 A CB -0.550 18.456 19.000 0.010 0.000 0.815 215 A HN 0.605 nan 8.150 nan 0.000 0.443 216 L N -0.795 120.432 121.223 0.007 0.000 2.005 216 L HA -0.062 4.284 4.340 0.010 0.000 0.207 216 L C 2.810 179.685 176.870 0.008 0.000 1.072 216 L CA 1.478 56.321 54.840 0.006 0.000 0.744 216 L CB -0.451 41.609 42.059 0.002 0.000 0.895 216 L HN 0.367 nan 8.230 nan 0.000 0.433 217 A N 0.046 122.871 122.820 0.008 0.000 1.873 217 A HA -0.282 4.044 4.320 0.010 0.000 0.218 217 A C 2.179 179.773 177.584 0.017 0.000 1.193 217 A CA 2.142 54.185 52.037 0.010 0.000 0.629 217 A CB -1.122 17.883 19.000 0.008 0.000 0.826 217 A HN 0.482 nan 8.150 nan 0.000 0.447 218 L N -0.300 120.938 121.223 0.025 0.000 1.989 218 L HA -0.164 4.182 4.340 0.010 0.000 0.211 218 L C 2.416 179.304 176.870 0.030 0.000 1.071 218 L CA 1.923 56.785 54.840 0.037 0.000 0.749 218 L CB -0.716 41.377 42.059 0.056 0.000 0.890 218 L HN 0.438 nan 8.230 nan 0.000 0.431 219 L N -0.729 120.509 121.223 0.026 0.000 1.990 219 L HA -0.263 4.084 4.340 0.010 0.000 0.213 219 L C 2.631 179.507 176.870 0.011 0.000 1.072 219 L CA 1.550 56.401 54.840 0.018 0.000 0.755 219 L CB -0.834 41.232 42.059 0.012 0.000 0.889 219 L HN 0.423 nan 8.230 nan 0.000 0.432 220 A N -0.357 122.469 122.820 0.009 0.000 1.978 220 A HA -0.185 4.142 4.320 0.010 0.000 0.220 220 A C 2.146 179.733 177.584 0.005 0.000 1.170 220 A CA 1.504 53.544 52.037 0.005 0.000 0.636 220 A CB -0.703 18.299 19.000 0.004 0.000 0.810 220 A HN 0.440 nan 8.150 nan 0.000 0.448 221 L N -1.399 119.830 121.223 0.009 0.000 2.478 221 L HA -0.097 4.249 4.340 0.010 0.000 0.223 221 L C 1.648 178.522 176.870 0.007 0.000 1.140 221 L CA 0.311 55.156 54.840 0.009 0.000 0.842 221 L CB -0.170 41.897 42.059 0.014 0.000 0.953 221 L HN 0.489 nan 8.230 nan 0.000 0.452 222 C N -1.900 117.405 119.300 0.008 0.000 3.065 222 C HA 0.129 4.595 4.460 0.010 0.000 0.285 222 C C 2.251 177.240 174.990 -0.002 0.000 1.257 222 C CA 0.573 59.594 59.018 0.004 0.000 1.691 222 C CB -0.233 27.512 27.740 0.009 0.000 2.089 222 C HN 0.656 nan 8.230 nan 0.000 0.630 223 T N -2.044 112.508 114.554 -0.003 0.000 3.429 223 T HA 0.287 4.643 4.350 0.010 0.000 0.212 223 T C 2.057 176.752 174.700 -0.008 0.000 0.980 223 T CA 0.867 62.962 62.100 -0.007 0.000 1.201 223 T CB -0.803 68.060 68.868 -0.008 0.000 1.289 223 T HN 0.082 nan 8.240 nan 0.000 0.346 224 A N 1.672 124.488 122.820 -0.006 0.000 1.997 224 A HA 0.133 4.459 4.320 0.010 0.000 0.221 224 A C 2.464 180.044 177.584 -0.007 0.000 1.172 224 A CA 2.382 54.415 52.037 -0.007 0.000 0.645 224 A CB -1.743 17.255 19.000 -0.004 0.000 0.813 224 A HN 0.803 nan 8.150 nan 0.000 0.454 225 G N -0.858 107.939 108.800 -0.005 0.000 2.404 225 G HA2 -0.123 3.843 3.960 0.010 0.000 0.215 225 G HA3 -0.123 3.843 3.960 0.010 0.000 0.215 225 G C 1.195 176.090 174.900 -0.008 0.000 1.174 225 G CA 0.750 45.847 45.100 -0.005 0.000 0.780 225 G HN 0.477 nan 8.290 nan 0.000 0.537 226 E N 0.740 120.935 120.200 -0.009 0.000 2.511 226 E HA 0.108 4.464 4.350 0.010 0.000 0.196 226 E C 1.762 178.352 176.600 -0.015 0.000 1.066 226 E CA 0.472 56.865 56.400 -0.011 0.000 0.871 226 E CB -0.410 29.284 29.700 -0.011 0.000 0.863 226 E HN 0.438 nan 8.360 nan 0.000 0.520 227 G N 2.564 111.354 108.800 -0.016 0.000 2.221 227 G HA2 -0.347 3.619 3.960 0.010 0.000 0.265 227 G HA3 -0.347 3.619 3.960 0.010 0.000 0.265 227 G C 0.287 175.172 174.900 -0.026 0.000 1.041 227 G CA 0.985 46.074 45.100 -0.020 0.000 0.807 227 G HN 0.418 nan 8.290 nan 0.000 0.502 228 R N 0.000 120.486 120.500 -0.024 0.000 2.786 228 R HA 0.000 4.346 4.340 0.010 0.000 0.208 228 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 228 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535