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 1go4_1_D DATA FIRST_RESID 11 DATA SEQUENCE ITLRGSAEIV AEFFSFGINS ILYQRGIYPS ETFTRVQKYG LTLLVTTDLE DATA SEQUENCE LIKYLNNVVE QLKDWLYKCS VQKLVVVISN IESGEVLERW QFDIECDKTA DATA SEQUENCE KDDSAPREKS QKAIQDEIRS VIAQITATVT FLPLLEVSCS FDLLIYTDKD DATA SEQUENCE LVVPEKWEES GPQFITNSEE VRLRSFTTTI HKVNSMVAYK IPV 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.154 176.117 0.061 0.000 1.063 11 I CA 0.000 61.328 61.300 0.047 0.000 1.566 11 I CB 0.000 38.031 38.000 0.052 0.000 1.214 12 T N 0.950 115.551 114.554 0.079 0.000 2.841 12 T HA 0.586 4.936 4.350 -0.000 0.000 0.276 12 T C 0.565 175.349 174.700 0.141 0.000 1.003 12 T CA -0.669 61.491 62.100 0.100 0.000 0.995 12 T CB 1.932 70.862 68.868 0.103 0.000 1.260 12 T HN 0.449 nan 8.240 nan 0.000 0.581 13 L N -0.477 120.850 121.223 0.174 0.000 2.418 13 L HA 0.398 4.738 4.340 -0.000 0.000 0.218 13 L C 2.397 179.506 176.870 0.398 0.000 1.125 13 L CA 1.178 56.144 54.840 0.210 0.000 0.835 13 L CB -0.706 41.378 42.059 0.041 0.000 0.953 13 L HN 0.748 nan 8.230 nan 0.000 0.454 14 R N -1.225 119.501 120.500 0.377 0.000 2.156 14 R HA 0.091 4.430 4.340 -0.000 0.000 0.207 14 R C 2.031 178.413 176.300 0.137 0.000 1.040 14 R CA 0.813 57.071 56.100 0.264 0.000 1.013 14 R CB -0.300 30.047 30.300 0.078 0.000 0.931 14 R HN 0.435 nan 8.270 nan 0.000 0.465 15 G N -0.230 108.641 108.800 0.118 0.000 2.402 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 15 G C 1.372 176.315 174.900 0.071 0.000 1.162 15 G CA 0.803 45.950 45.100 0.077 0.000 0.777 15 G HN 0.344 nan 8.290 nan 0.000 0.539 16 S N 0.756 116.511 115.700 0.091 0.000 2.368 16 S HA 0.019 4.488 4.470 -0.000 0.000 0.225 16 S C 2.640 177.195 174.600 -0.075 0.000 1.030 16 S CA 1.477 59.702 58.200 0.042 0.000 0.999 16 S CB -0.457 62.834 63.200 0.151 0.000 0.844 16 S HN 0.533 nan 8.310 nan 0.000 0.459 17 A N 0.090 122.906 122.820 -0.006 0.000 2.225 17 A HA -0.038 4.281 4.320 -0.000 0.000 0.215 17 A C 1.841 179.450 177.584 0.041 0.000 1.164 17 A CA 1.813 53.854 52.037 0.005 0.000 0.710 17 A CB -0.426 18.693 19.000 0.197 0.000 0.780 17 A HN 0.601 nan 8.150 nan 0.000 0.473 18 E N -0.304 119.927 120.200 0.052 0.000 2.206 18 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 18 E C 1.627 178.291 176.600 0.108 0.000 0.935 18 E CA 0.484 56.926 56.400 0.071 0.000 0.875 18 E CB -0.250 29.483 29.700 0.055 0.000 0.841 18 E HN 0.536 nan 8.360 nan 0.000 0.477 19 I N 0.177 120.800 120.570 0.087 0.000 2.202 19 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 19 I C 2.059 178.287 176.117 0.186 0.000 1.091 19 I CA 0.852 62.211 61.300 0.098 0.000 1.368 19 I CB -0.197 37.816 38.000 0.022 0.000 1.058 19 I HN 0.014 nan 8.210 nan 0.000 0.410 20 V N 1.057 121.089 119.914 0.198 0.000 2.379 20 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 20 V C 2.745 179.177 176.094 0.563 0.000 1.044 20 V CA 1.806 64.341 62.300 0.393 0.000 1.036 20 V CB -1.020 30.982 31.823 0.299 0.000 0.664 20 V HN 0.463 nan 8.190 nan 0.000 0.453 21 A N -0.157 122.874 122.820 0.352 0.000 1.902 21 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 21 A C 2.295 180.084 177.584 0.342 0.000 1.181 21 A CA 2.084 54.306 52.037 0.310 0.000 0.623 21 A CB -0.503 18.582 19.000 0.142 0.000 0.818 21 A HN 0.634 nan 8.150 nan 0.000 0.443 22 E N -1.231 119.166 120.200 0.328 0.000 2.072 22 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 22 E C 1.744 178.672 176.600 0.547 0.000 0.985 22 E CA 1.231 57.862 56.400 0.384 0.000 0.801 22 E CB -0.289 29.616 29.700 0.341 0.000 0.750 22 E HN 0.564 nan 8.360 nan 0.000 0.452 23 F N 1.088 121.258 119.950 0.367 0.000 2.027 23 F HA -0.281 4.245 4.527 -0.000 0.000 0.297 23 F C 1.738 177.710 175.800 0.287 0.000 1.129 23 F CA 1.921 60.106 58.000 0.308 0.000 1.195 23 F CB -0.988 38.066 39.000 0.089 0.000 0.960 23 F HN 0.035 nan 8.300 nan 0.000 0.485 24 F N 0.469 120.278 119.950 -0.236 0.000 2.184 24 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 24 F C 3.032 178.660 175.800 -0.286 0.000 1.076 24 F CA 1.693 59.415 58.000 -0.464 0.000 1.295 24 F CB -1.472 37.388 39.000 -0.235 0.000 1.026 24 F HN 0.176 nan 8.300 nan 0.000 0.494 25 S N -0.333 115.401 115.700 0.056 0.000 2.383 25 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 25 S C 1.863 176.284 174.600 -0.298 0.000 1.030 25 S CA 1.534 59.656 58.200 -0.130 0.000 1.002 25 S CB -0.447 62.647 63.200 -0.177 0.000 0.829 25 S HN 0.289 nan 8.310 nan 0.000 0.467 26 F N 0.979 120.824 119.950 -0.175 0.000 2.446 26 F HA 0.342 4.869 4.527 -0.000 0.000 0.292 26 F C 2.573 178.248 175.800 -0.207 0.000 1.096 26 F CA 0.372 58.272 58.000 -0.167 0.000 1.438 26 F CB -1.014 37.900 39.000 -0.143 0.000 1.107 26 F HN 0.291 nan 8.300 nan 0.000 0.546 27 G N 0.261 108.916 108.800 -0.243 0.000 2.443 27 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.219 27 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.219 27 G C 1.699 176.495 174.900 -0.174 0.000 1.131 27 G CA 0.724 45.625 45.100 -0.331 0.000 0.775 27 G HN 0.328 nan 8.290 nan 0.000 0.547 28 I N 0.259 120.714 120.570 -0.192 0.000 2.339 28 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 28 I C 2.491 178.487 176.117 -0.202 0.000 1.096 28 I CA 0.324 61.511 61.300 -0.187 0.000 1.408 28 I CB -0.224 37.688 38.000 -0.147 0.000 1.092 28 I HN 0.034 nan 8.210 nan 0.000 0.423 29 N N 1.150 119.749 118.700 -0.168 0.000 2.061 29 N HA -0.193 4.546 4.740 -0.000 0.000 0.193 29 N C 2.066 177.597 175.510 0.035 0.000 1.030 29 N CA 2.196 55.189 53.050 -0.095 0.000 0.856 29 N CB -0.300 38.105 38.487 -0.137 0.000 1.023 29 N HN 0.392 nan 8.380 nan 0.000 0.424 30 S N 1.285 116.980 115.700 -0.009 0.000 2.359 30 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 30 S C 2.205 176.795 174.600 -0.016 0.000 1.035 30 S CA 0.913 59.121 58.200 0.012 0.000 1.018 30 S CB -0.829 62.389 63.200 0.030 0.000 0.876 30 S HN 0.283 nan 8.310 nan 0.000 0.448 31 I N 1.889 122.371 120.570 -0.147 0.000 2.226 31 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 31 I C 2.401 178.389 176.117 -0.215 0.000 1.100 31 I CA 1.131 62.237 61.300 -0.323 0.000 1.374 31 I CB -0.606 36.961 38.000 -0.722 0.000 1.057 31 I HN 0.244 nan 8.210 nan 0.000 0.413 32 L N -0.601 120.531 121.223 -0.151 0.000 2.187 32 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 32 L C 2.588 179.543 176.870 0.142 0.000 1.100 32 L CA 1.560 56.385 54.840 -0.026 0.000 0.765 32 L CB -0.612 41.410 42.059 -0.062 0.000 0.904 32 L HN 0.301 nan 8.230 nan 0.000 0.437 33 Y N 0.030 120.283 120.300 -0.078 0.000 2.301 33 Y HA -0.123 4.427 4.550 -0.000 0.000 0.295 33 Y C 2.790 178.556 175.900 -0.225 0.000 1.119 33 Y CA 0.787 58.641 58.100 -0.409 0.000 1.162 33 Y CB 0.100 38.099 38.460 -0.767 0.000 1.046 33 Y HN 0.059 nan 8.280 nan 0.000 0.538 34 Q N 0.471 120.280 119.800 0.014 0.000 2.096 34 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 34 Q C 1.903 177.878 176.000 -0.041 0.000 0.993 34 Q CA 1.673 57.485 55.803 0.016 0.000 0.862 34 Q CB -0.315 28.444 28.738 0.036 0.000 0.915 34 Q HN 0.420 nan 8.270 nan 0.000 0.416 35 R N -1.348 119.122 120.500 -0.049 0.000 2.223 35 R HA 0.142 4.482 4.340 -0.000 0.000 0.198 35 R C 1.267 177.534 176.300 -0.054 0.000 0.984 35 R CA 0.800 56.892 56.100 -0.012 0.000 1.018 35 R CB -0.197 30.123 30.300 0.033 0.000 0.945 35 R HN 0.420 nan 8.270 nan 0.000 0.479 36 G N 1.642 110.375 108.800 -0.112 0.000 2.165 36 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 36 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 36 G C 0.694 175.607 174.900 0.023 0.000 1.035 36 G CA 0.116 45.147 45.100 -0.116 0.000 0.744 36 G HN 0.153 nan 8.290 nan 0.000 0.501 37 I N -1.022 119.615 120.570 0.112 0.000 2.361 37 I HA 0.017 4.187 4.170 -0.000 0.000 0.251 37 I C 0.913 177.071 176.117 0.068 0.000 1.133 37 I CA 0.949 62.328 61.300 0.132 0.000 1.413 37 I CB -0.909 37.241 38.000 0.249 0.000 1.073 37 I HN 0.327 nan 8.210 nan 0.000 0.424 38 Y N -0.031 120.370 120.300 0.168 0.000 2.391 38 Y HA 0.444 4.994 4.550 -0.000 0.000 0.341 38 Y C -2.179 173.915 175.900 0.324 0.000 0.965 38 Y CA -3.454 54.778 58.100 0.219 0.000 1.067 38 Y CB 0.868 39.425 38.460 0.162 0.000 1.199 38 Y HN -0.154 nan 8.280 nan 0.000 0.450 39 P HA -0.067 nan 4.420 nan 0.000 0.261 39 P C 0.731 178.255 177.300 0.373 0.000 1.173 39 P CA 0.645 63.874 63.100 0.214 0.000 0.760 39 P CB 0.746 32.535 31.700 0.148 0.000 0.783 40 S N 3.093 118.851 115.700 0.097 0.000 2.392 40 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 40 S C 1.103 175.976 174.600 0.455 0.000 1.041 40 S CA 1.487 59.808 58.200 0.202 0.000 1.026 40 S CB -1.057 62.175 63.200 0.053 0.000 0.845 40 S HN 0.695 nan 8.310 nan 0.000 0.465 41 E N 1.739 122.107 120.200 0.281 0.000 2.381 41 E HA 0.004 4.353 4.350 -0.000 0.000 0.198 41 E C 0.617 177.355 176.600 0.231 0.000 1.204 41 E CA 0.825 57.355 56.400 0.216 0.000 0.998 41 E CB -0.911 28.867 29.700 0.130 0.000 1.080 41 E HN 0.802 nan 8.360 nan 0.000 0.481 42 T N -3.315 111.463 114.554 0.374 0.000 3.328 42 T HA 0.246 4.596 4.350 -0.000 0.000 0.305 42 T C -0.180 174.516 174.700 -0.006 0.000 0.939 42 T CA -0.605 61.594 62.100 0.165 0.000 0.950 42 T CB -0.267 68.668 68.868 0.112 0.000 1.182 42 T HN 0.053 nan 8.240 nan 0.000 0.545 43 F N 1.307 121.298 119.950 0.067 0.000 2.671 43 F HA 0.831 5.357 4.527 -0.000 0.000 0.373 43 F C 0.522 176.300 175.800 -0.036 0.000 1.122 43 F CA -1.191 56.811 58.000 0.003 0.000 1.082 43 F CB 1.801 40.806 39.000 0.009 0.000 1.399 43 F HN -0.007 nan 8.300 nan 0.000 0.509 44 T N 1.162 115.790 114.554 0.124 0.000 3.755 44 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 44 T C -0.809 173.888 174.700 -0.006 0.000 0.801 44 T CA -0.684 61.436 62.100 0.032 0.000 1.026 44 T CB -0.042 68.825 68.868 -0.002 0.000 1.040 44 T HN 0.553 nan 8.240 nan 0.000 0.470 45 R N 1.686 122.167 120.500 -0.031 0.000 2.587 45 R HA 0.336 4.676 4.340 -0.000 0.000 0.268 45 R C 0.213 176.496 176.300 -0.029 0.000 0.978 45 R CA 0.422 56.491 56.100 -0.051 0.000 1.097 45 R CB 0.226 30.487 30.300 -0.064 0.000 0.917 45 R HN 0.540 nan 8.270 nan 0.000 0.414 46 V N -0.684 119.219 119.914 -0.019 0.000 2.969 46 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 46 V C -0.886 175.211 176.094 0.006 0.000 1.192 46 V CA -1.388 60.910 62.300 -0.003 0.000 0.962 46 V CB 2.274 34.100 31.823 0.005 0.000 1.045 46 V HN 0.499 nan 8.190 nan 0.000 0.428 47 Q N 2.385 122.181 119.800 -0.005 0.000 2.313 47 Q HA 0.661 5.001 4.340 -0.000 0.000 0.266 47 Q C -0.461 175.505 176.000 -0.056 0.000 0.989 47 Q CA 0.298 56.087 55.803 -0.023 0.000 0.890 47 Q CB 1.384 30.110 28.738 -0.020 0.000 1.200 47 Q HN 0.823 nan 8.270 nan 0.000 0.396 48 K N 1.503 121.827 120.400 -0.126 0.000 2.598 48 K HA 0.299 4.619 4.320 -0.000 0.000 0.271 48 K C -1.248 175.193 176.600 -0.264 0.000 0.947 48 K CA -0.475 55.612 56.287 -0.333 0.000 0.854 48 K CB 0.737 32.815 32.500 -0.703 0.000 1.401 48 K HN 0.620 nan 8.250 nan 0.000 0.415 49 Y N -0.363 119.818 120.300 -0.198 0.000 2.896 49 Y HA -0.357 4.193 4.550 -0.000 0.000 0.462 49 Y C 1.068 176.907 175.900 -0.103 0.000 1.200 49 Y CA 0.419 58.418 58.100 -0.167 0.000 2.460 49 Y CB -0.772 37.571 38.460 -0.194 0.000 1.236 49 Y HN 0.714 nan 8.280 nan 0.000 0.637 50 G N 1.534 110.401 108.800 0.112 0.000 4.178 50 G HA2 0.511 4.471 3.960 -0.000 0.000 0.287 50 G HA3 0.511 4.471 3.960 -0.000 0.000 0.287 50 G C -0.764 174.157 174.900 0.034 0.000 1.293 50 G CA 0.467 45.592 45.100 0.041 0.000 1.393 50 G HN 0.585 nan 8.290 nan 0.000 0.623 51 L N -2.896 118.348 121.223 0.034 0.000 3.079 51 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 51 L C -0.661 176.216 176.870 0.011 0.000 1.026 51 L CA -0.929 53.926 54.840 0.026 0.000 0.963 51 L CB 0.653 42.737 42.059 0.042 0.000 1.526 51 L HN 0.090 nan 8.230 nan 0.000 0.397 52 T N 0.073 114.628 114.554 0.002 0.000 2.837 52 T HA 0.802 5.151 4.350 -0.000 0.000 0.285 52 T C -0.055 174.639 174.700 -0.010 0.000 0.984 52 T CA -0.581 61.512 62.100 -0.012 0.000 1.049 52 T CB 1.658 70.515 68.868 -0.017 0.000 0.947 52 T HN 0.552 nan 8.240 nan 0.000 0.472 53 L N 1.860 123.080 121.223 -0.004 0.000 2.286 53 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 53 L C -0.948 175.907 176.870 -0.026 0.000 1.012 53 L CA -1.516 53.333 54.840 0.015 0.000 0.818 53 L CB 1.649 43.775 42.059 0.112 0.000 1.337 53 L HN 0.458 nan 8.230 nan 0.000 0.438 54 L N 1.489 122.677 121.223 -0.058 0.000 2.346 54 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 54 L C -0.166 176.706 176.870 0.003 0.000 1.006 54 L CA -0.481 54.306 54.840 -0.087 0.000 0.817 54 L CB 1.814 43.681 42.059 -0.320 0.000 1.272 54 L HN 0.323 nan 8.230 nan 0.000 0.421 55 V N -1.549 118.364 119.914 -0.002 0.000 3.103 55 V HA 0.900 5.020 4.120 -0.000 0.000 0.318 55 V C 0.258 176.285 176.094 -0.111 0.000 1.114 55 V CA -0.568 61.677 62.300 -0.091 0.000 1.020 55 V CB 1.721 33.425 31.823 -0.198 0.000 1.085 55 V HN 0.845 nan 8.190 nan 0.000 0.446 56 T N -1.652 112.729 114.554 -0.288 0.000 2.816 56 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 56 T C 0.440 174.962 174.700 -0.297 0.000 0.993 56 T CA 0.394 62.209 62.100 -0.475 0.000 0.994 56 T CB 1.347 69.894 68.868 -0.535 0.000 1.025 56 T HN 1.237 nan 8.240 nan 0.000 0.529 57 T N -0.418 113.962 114.554 -0.289 0.000 3.332 57 T HA 0.209 4.559 4.350 -0.000 0.000 0.304 57 T C -0.694 173.926 174.700 -0.132 0.000 0.971 57 T CA -0.505 61.498 62.100 -0.162 0.000 0.954 57 T CB -0.216 68.591 68.868 -0.102 0.000 1.175 57 T HN 0.647 nan 8.240 nan 0.000 0.519 58 D N 1.348 121.649 120.400 -0.166 0.000 2.210 58 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 58 D C 1.012 177.265 176.300 -0.079 0.000 1.062 58 D CA -0.457 53.486 54.000 -0.096 0.000 0.891 58 D CB 1.962 42.704 40.800 -0.097 0.000 1.186 58 D HN 0.245 nan 8.370 nan 0.000 0.432 59 L N 1.299 122.495 121.223 -0.045 0.000 2.591 59 L HA -0.045 4.295 4.340 -0.000 0.000 0.228 59 L C 1.621 178.477 176.870 -0.023 0.000 1.133 59 L CA 0.626 55.443 54.840 -0.037 0.000 0.880 59 L CB 0.165 42.209 42.059 -0.025 0.000 1.033 59 L HN 0.315 nan 8.230 nan 0.000 0.450 60 E N 0.128 120.322 120.200 -0.011 0.000 2.256 60 E HA -0.071 4.279 4.350 -0.000 0.000 0.198 60 E C 1.764 178.385 176.600 0.035 0.000 0.908 60 E CA 0.227 56.633 56.400 0.010 0.000 0.915 60 E CB 0.034 29.742 29.700 0.013 0.000 0.890 60 E HN 0.136 nan 8.360 nan 0.000 0.484 61 L N 1.020 122.256 121.223 0.021 0.000 2.079 61 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 61 L C 2.130 179.004 176.870 0.006 0.000 1.081 61 L CA 1.570 56.425 54.840 0.026 0.000 0.752 61 L CB -0.450 41.511 42.059 -0.163 0.000 0.896 61 L HN 0.368 nan 8.230 nan 0.000 0.433 62 I N -1.059 119.476 120.570 -0.058 0.000 2.439 62 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 62 I C 2.492 178.581 176.117 -0.046 0.000 1.139 62 I CA 1.176 62.427 61.300 -0.081 0.000 1.438 62 I CB -0.138 37.801 38.000 -0.102 0.000 1.085 62 I HN 0.349 nan 8.210 nan 0.000 0.427 63 K N -0.095 120.299 120.400 -0.009 0.000 2.097 63 K HA -0.262 4.057 4.320 -0.000 0.000 0.205 63 K C 2.245 178.864 176.600 0.031 0.000 1.050 63 K CA 1.565 57.853 56.287 0.002 0.000 0.938 63 K CB -0.306 32.200 32.500 0.010 0.000 0.718 63 K HN 0.359 nan 8.250 nan 0.000 0.442 64 Y N 1.644 121.909 120.300 -0.058 0.000 2.092 64 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 64 Y C 1.705 177.579 175.900 -0.043 0.000 1.126 64 Y CA 1.514 59.575 58.100 -0.064 0.000 1.111 64 Y CB -0.579 37.843 38.460 -0.063 0.000 0.987 64 Y HN -0.035 nan 8.280 nan 0.000 0.489 65 L N 0.828 121.903 121.223 -0.246 0.000 2.189 65 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 65 L C 2.439 179.166 176.870 -0.237 0.000 1.097 65 L CA 1.851 56.505 54.840 -0.311 0.000 0.764 65 L CB -0.800 41.176 42.059 -0.139 0.000 0.900 65 L HN 0.491 nan 8.230 nan 0.000 0.436 66 N N 0.195 118.797 118.700 -0.164 0.000 2.106 66 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 66 N C 1.544 176.987 175.510 -0.111 0.000 1.029 66 N CA 1.452 54.431 53.050 -0.117 0.000 0.848 66 N CB 0.103 38.542 38.487 -0.080 0.000 1.007 66 N HN 0.361 nan 8.380 nan 0.000 0.423 67 N N 0.328 118.958 118.700 -0.117 0.000 2.058 67 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 67 N C 1.796 177.292 175.510 -0.024 0.000 1.037 67 N CA 1.128 54.147 53.050 -0.051 0.000 0.848 67 N CB -0.462 38.013 38.487 -0.019 0.000 1.021 67 N HN -0.004 nan 8.380 nan 0.000 0.422 68 V N 0.296 120.131 119.914 -0.131 0.000 2.380 68 V HA -0.172 3.948 4.120 -0.000 0.000 0.251 68 V C 2.029 178.086 176.094 -0.063 0.000 1.063 68 V CA 1.299 63.579 62.300 -0.033 0.000 1.055 68 V CB -0.500 31.153 31.823 -0.285 0.000 0.657 68 V HN 0.170 nan 8.190 nan 0.000 0.455 69 V N -0.558 119.290 119.914 -0.111 0.000 2.649 69 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 69 V C 2.346 178.388 176.094 -0.087 0.000 1.054 69 V CA 1.693 63.944 62.300 -0.082 0.000 1.073 69 V CB -0.237 31.553 31.823 -0.055 0.000 0.699 69 V HN 0.626 nan 8.190 nan 0.000 0.463 70 E N 0.145 120.284 120.200 -0.101 0.000 2.072 70 E HA -0.299 4.051 4.350 -0.000 0.000 0.191 70 E C 2.216 178.692 176.600 -0.206 0.000 0.985 70 E CA 1.441 57.773 56.400 -0.115 0.000 0.801 70 E CB 0.050 29.693 29.700 -0.096 0.000 0.750 70 E HN 0.528 nan 8.360 nan 0.000 0.452 71 Q N 0.578 120.206 119.800 -0.286 0.000 2.079 71 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 71 Q C 2.127 177.699 176.000 -0.713 0.000 0.974 71 Q CA 1.092 56.504 55.803 -0.651 0.000 0.840 71 Q CB -0.441 27.808 28.738 -0.815 0.000 0.898 71 Q HN 0.356 nan 8.270 nan 0.000 0.430 72 L N 0.961 121.968 121.223 -0.359 0.000 2.043 72 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 72 L C 2.178 179.012 176.870 -0.060 0.000 1.075 72 L CA 2.253 57.008 54.840 -0.141 0.000 0.752 72 L CB -0.766 41.218 42.059 -0.125 0.000 0.891 72 L HN 0.288 nan 8.230 nan 0.000 0.432 73 K N -0.797 119.556 120.400 -0.079 0.000 2.009 73 K HA -0.266 4.053 4.320 -0.000 0.000 0.210 73 K C 2.092 178.698 176.600 0.010 0.000 1.049 73 K CA 1.898 58.181 56.287 -0.008 0.000 0.929 73 K CB -0.529 31.957 32.500 -0.024 0.000 0.714 73 K HN 0.527 nan 8.250 nan 0.000 0.440 74 D N -0.134 120.200 120.400 -0.111 0.000 2.149 74 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 74 D C 1.392 177.752 176.300 0.100 0.000 0.990 74 D CA 0.961 54.912 54.000 -0.082 0.000 0.839 74 D CB -0.018 40.615 40.800 -0.279 0.000 0.948 74 D HN 0.397 nan 8.370 nan 0.000 0.460 75 W N 0.661 121.967 121.300 0.011 0.000 2.905 75 W HA 0.158 4.818 4.660 -0.000 0.000 0.251 75 W C 2.145 178.712 176.519 0.081 0.000 1.305 75 W CA -0.192 57.161 57.345 0.013 0.000 1.465 75 W CB -0.665 28.762 29.460 -0.055 0.000 1.122 75 W HN 0.076 nan 8.180 nan 0.000 0.659 76 L N -1.207 120.209 121.223 0.322 0.000 2.240 76 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 76 L C 2.245 179.360 176.870 0.409 0.000 1.106 76 L CA 0.924 55.981 54.840 0.362 0.000 0.793 76 L CB -0.681 41.502 42.059 0.206 0.000 0.927 76 L HN -0.132 nan 8.230 nan 0.000 0.446 77 Y N 0.948 121.363 120.300 0.191 0.000 2.286 77 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 77 Y C 2.150 178.129 175.900 0.132 0.000 1.124 77 Y CA 1.258 59.449 58.100 0.151 0.000 1.178 77 Y CB 0.144 38.659 38.460 0.092 0.000 1.010 77 Y HN -0.025 nan 8.280 nan 0.000 0.536 78 K N -1.006 119.482 120.400 0.147 0.000 2.444 78 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 78 K C 0.557 177.165 176.600 0.012 0.000 1.024 78 K CA 0.650 56.968 56.287 0.051 0.000 1.077 78 K CB -0.134 32.451 32.500 0.143 0.000 0.833 78 K HN 0.265 nan 8.250 nan 0.000 0.517 79 C N 1.655 120.987 119.300 0.053 0.000 4.356 79 C HA -0.135 4.325 4.460 -0.000 0.000 0.296 79 C C 1.520 176.508 174.990 -0.003 0.000 1.424 79 C CA 0.851 59.875 59.018 0.011 0.000 2.000 79 C CB -3.019 24.673 27.740 -0.080 0.000 1.262 79 C HN 0.651 nan 8.230 nan 0.000 0.789 80 S N -2.289 113.419 115.700 0.013 0.000 2.577 80 S HA 0.341 4.811 4.470 -0.000 0.000 0.219 80 S C 0.245 174.782 174.600 -0.104 0.000 0.962 80 S CA 0.369 58.523 58.200 -0.077 0.000 0.921 80 S CB 0.357 63.461 63.200 -0.159 0.000 0.789 80 S HN 0.882 nan 8.310 nan 0.000 0.497 81 V N 1.619 121.540 119.914 0.012 0.000 2.439 81 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 81 V C 0.292 176.422 176.094 0.059 0.000 1.039 81 V CA -0.302 62.025 62.300 0.046 0.000 0.913 81 V CB 1.576 33.501 31.823 0.170 0.000 0.983 81 V HN 0.483 nan 8.190 nan 0.000 0.460 82 Q N 4.383 124.223 119.800 0.066 0.000 2.423 82 Q HA 0.394 4.734 4.340 -0.000 0.000 0.231 82 Q C -0.039 176.002 176.000 0.068 0.000 0.894 82 Q CA 0.365 56.209 55.803 0.068 0.000 0.938 82 Q CB 0.875 29.660 28.738 0.078 0.000 1.079 82 Q HN 0.679 nan 8.270 nan 0.000 0.552 83 K N -0.122 120.346 120.400 0.114 0.000 2.617 83 K HA 0.414 4.734 4.320 -0.000 0.000 0.293 83 K C -2.103 174.610 176.600 0.187 0.000 1.034 83 K CA -0.720 55.624 56.287 0.094 0.000 0.884 83 K CB 2.024 34.393 32.500 -0.218 0.000 1.541 83 K HN -0.141 nan 8.250 nan 0.000 0.409 84 L N 2.156 123.510 121.223 0.219 0.000 2.476 84 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 84 L C -1.809 175.291 176.870 0.384 0.000 0.965 84 L CA -0.586 54.365 54.840 0.186 0.000 0.845 84 L CB 1.729 43.667 42.059 -0.203 0.000 1.259 84 L HN 0.425 nan 8.230 nan 0.000 0.403 85 V N 5.157 125.314 119.914 0.405 0.000 2.604 85 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 85 V C -0.197 176.163 176.094 0.443 0.000 1.043 85 V CA -0.756 61.834 62.300 0.483 0.000 0.888 85 V CB 2.262 34.368 31.823 0.472 0.000 0.995 85 V HN 0.490 nan 8.190 nan 0.000 0.429 86 V N 5.072 125.299 119.914 0.520 0.000 2.328 86 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 86 V C -0.091 176.280 176.094 0.461 0.000 1.021 86 V CA -0.528 62.049 62.300 0.461 0.000 0.838 86 V CB 1.494 33.529 31.823 0.353 0.000 0.999 86 V HN 0.617 nan 8.190 nan 0.000 0.447 87 V N 6.175 126.329 119.914 0.400 0.000 2.427 87 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 87 V C -0.143 176.148 176.094 0.328 0.000 1.034 87 V CA -0.521 61.982 62.300 0.340 0.000 0.893 87 V CB 1.793 33.764 31.823 0.248 0.000 0.982 87 V HN 0.580 nan 8.190 nan 0.000 0.452 88 I N 4.692 125.447 120.570 0.308 0.000 2.355 88 I HA 0.507 4.676 4.170 -0.000 0.000 0.288 88 I C 0.226 176.464 176.117 0.201 0.000 0.999 88 I CA 0.017 61.476 61.300 0.265 0.000 1.163 88 I CB 1.392 39.551 38.000 0.266 0.000 1.316 88 I HN 0.773 nan 8.210 nan 0.000 0.454 89 S N 4.995 120.787 115.700 0.154 0.000 2.568 89 S HA 0.467 4.936 4.470 -0.000 0.000 0.293 89 S C -0.400 174.248 174.600 0.080 0.000 1.089 89 S CA -0.921 57.346 58.200 0.112 0.000 0.945 89 S CB 2.400 65.654 63.200 0.089 0.000 1.077 89 S HN 0.574 nan 8.310 nan 0.000 0.485 90 N N 1.025 119.766 118.700 0.068 0.000 2.411 90 N HA 0.043 4.783 4.740 -0.000 0.000 0.261 90 N C 0.935 176.462 175.510 0.028 0.000 1.248 90 N CA 0.003 53.081 53.050 0.047 0.000 0.885 90 N CB 0.063 38.577 38.487 0.044 0.000 1.062 90 N HN 0.747 nan 8.380 nan 0.000 0.471 91 I N 2.577 123.156 120.570 0.014 0.000 2.252 91 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 91 I C 1.567 177.681 176.117 -0.005 0.000 1.102 91 I CA 0.981 62.279 61.300 -0.004 0.000 1.385 91 I CB -0.020 37.970 38.000 -0.018 0.000 1.064 91 I HN 0.528 nan 8.210 nan 0.000 0.414 92 E N 0.909 121.109 120.200 0.000 0.000 2.005 92 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 92 E C 2.368 178.970 176.600 0.004 0.000 0.987 92 E CA 1.473 57.873 56.400 -0.000 0.000 0.814 92 E CB -0.326 29.376 29.700 0.002 0.000 0.772 92 E HN 0.191 nan 8.360 nan 0.000 0.453 93 S N -1.212 114.495 115.700 0.012 0.000 2.354 93 S HA -0.063 4.407 4.470 -0.000 0.000 0.219 93 S C 1.692 176.302 174.600 0.017 0.000 1.035 93 S CA 1.582 59.792 58.200 0.017 0.000 1.037 93 S CB -0.569 62.646 63.200 0.025 0.000 0.956 93 S HN 0.557 nan 8.310 nan 0.000 0.428 94 G N 1.231 110.044 108.800 0.023 0.000 2.192 94 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.193 94 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.193 94 G C -0.104 174.820 174.900 0.040 0.000 0.999 94 G CA 0.114 45.228 45.100 0.024 0.000 0.659 94 G HN 0.686 nan 8.290 nan 0.000 0.503 95 E N 0.982 121.211 120.200 0.048 0.000 2.383 95 E HA 0.507 4.857 4.350 -0.000 0.000 0.264 95 E C 0.240 176.891 176.600 0.085 0.000 1.050 95 E CA -0.589 55.850 56.400 0.065 0.000 0.896 95 E CB 1.528 31.265 29.700 0.063 0.000 0.982 95 E HN 0.191 nan 8.360 nan 0.000 0.424 96 V N 4.413 124.390 119.914 0.105 0.000 2.649 96 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 96 V C 0.927 177.106 176.094 0.141 0.000 1.055 96 V CA -0.184 62.197 62.300 0.135 0.000 1.023 96 V CB 0.900 32.818 31.823 0.158 0.000 0.992 96 V HN 0.770 nan 8.190 nan 0.000 0.480 97 L N 1.976 123.297 121.223 0.165 0.000 2.766 97 L HA 0.466 4.806 4.340 -0.000 0.000 0.241 97 L C 0.658 177.665 176.870 0.228 0.000 1.080 97 L CA 0.320 55.265 54.840 0.175 0.000 0.909 97 L CB 0.628 42.781 42.059 0.157 0.000 1.277 97 L HN 0.691 nan 8.230 nan 0.000 0.510 98 E N 0.515 120.874 120.200 0.264 0.000 2.331 98 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 98 E C -1.096 175.731 176.600 0.378 0.000 0.895 98 E CA -0.650 55.953 56.400 0.339 0.000 0.753 98 E CB 2.495 32.447 29.700 0.421 0.000 1.216 98 E HN -0.061 nan 8.360 nan 0.000 0.434 99 R N 3.799 124.502 120.500 0.337 0.000 2.538 99 R HA 0.406 4.746 4.340 -0.000 0.000 0.292 99 R C -1.904 174.568 176.300 0.286 0.000 1.008 99 R CA -0.609 55.706 56.100 0.358 0.000 0.896 99 R CB 0.981 31.430 30.300 0.248 0.000 1.187 99 R HN 0.429 nan 8.270 nan 0.000 0.440 100 W N 3.401 124.843 121.300 0.236 0.000 2.411 100 W HA 0.378 5.038 4.660 -0.000 0.000 0.317 100 W C -0.319 176.400 176.519 0.333 0.000 1.030 100 W CA -0.392 57.094 57.345 0.236 0.000 1.239 100 W CB 1.629 31.296 29.460 0.344 0.000 1.304 100 W HN 0.384 nan 8.180 nan 0.000 0.437 101 Q N 2.481 122.452 119.800 0.285 0.000 2.337 101 Q HA 0.588 4.928 4.340 -0.000 0.000 0.266 101 Q C -1.612 174.505 176.000 0.195 0.000 1.023 101 Q CA -0.732 55.264 55.803 0.323 0.000 0.829 101 Q CB 1.320 30.140 28.738 0.135 0.000 1.306 101 Q HN 0.327 nan 8.270 nan 0.000 0.449 102 F N 2.538 122.625 119.950 0.229 0.000 2.443 102 F HA 0.271 4.798 4.527 -0.000 0.000 0.369 102 F C -0.801 175.091 175.800 0.153 0.000 1.090 102 F CA -1.147 57.008 58.000 0.258 0.000 1.129 102 F CB 1.130 40.464 39.000 0.557 0.000 1.367 102 F HN 0.496 nan 8.300 nan 0.000 0.465 103 D N 3.724 124.223 120.400 0.165 0.000 2.346 103 D HA 0.125 4.765 4.640 -0.000 0.000 0.267 103 D C 0.300 176.663 176.300 0.104 0.000 1.320 103 D CA 0.500 54.544 54.000 0.072 0.000 0.951 103 D CB 0.411 41.208 40.800 -0.005 0.000 1.079 103 D HN 0.353 nan 8.370 nan 0.000 0.509 104 I N 2.230 122.885 120.570 0.143 0.000 2.416 104 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 104 I C 0.712 176.877 176.117 0.080 0.000 1.051 104 I CA -0.099 61.297 61.300 0.159 0.000 1.375 104 I CB 0.755 38.884 38.000 0.215 0.000 1.407 104 I HN 0.284 nan 8.210 nan 0.000 0.516 105 E N 6.365 126.595 120.200 0.050 0.000 2.145 105 E HA 0.387 4.736 4.350 -0.000 0.000 0.262 105 E C -1.255 175.308 176.600 -0.062 0.000 0.883 105 E CA -0.629 55.767 56.400 -0.007 0.000 0.748 105 E CB 1.104 30.793 29.700 -0.019 0.000 1.140 105 E HN 0.656 nan 8.360 nan 0.000 0.417 106 C N 2.454 121.683 119.300 -0.118 0.000 2.354 106 C HA 0.535 4.995 4.460 -0.000 0.000 0.381 106 C C -0.149 174.723 174.990 -0.196 0.000 1.240 106 C CA -0.579 58.270 59.018 -0.282 0.000 2.089 106 C CB 0.935 28.513 27.740 -0.271 0.000 2.234 106 C HN 0.769 nan 8.230 nan 0.000 0.544 107 D N -0.596 119.666 120.400 -0.229 0.000 2.358 107 D HA 0.246 4.886 4.640 -0.000 0.000 0.253 107 D C 0.424 176.651 176.300 -0.123 0.000 1.288 107 D CA -0.373 53.548 54.000 -0.133 0.000 0.950 107 D CB 0.524 41.266 40.800 -0.098 0.000 1.197 107 D HN 0.445 nan 8.370 nan 0.000 0.550 108 K N 0.711 121.051 120.400 -0.100 0.000 2.360 108 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 108 K C 1.816 178.370 176.600 -0.076 0.000 1.046 108 K CA 1.413 57.645 56.287 -0.092 0.000 0.945 108 K CB 0.052 32.508 32.500 -0.073 0.000 0.750 108 K HN 0.530 nan 8.250 nan 0.000 0.464 109 T N -1.252 113.266 114.554 -0.060 0.000 2.962 109 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 109 T C 2.061 176.737 174.700 -0.041 0.000 1.088 109 T CA 0.822 62.896 62.100 -0.043 0.000 1.127 109 T CB -0.168 68.680 68.868 -0.032 0.000 0.883 109 T HN 0.146 nan 8.240 nan 0.000 0.493 110 A N 2.108 124.899 122.820 -0.049 0.000 2.093 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 110 A C 2.348 179.908 177.584 -0.040 0.000 1.162 110 A CA 1.708 53.725 52.037 -0.033 0.000 0.655 110 A CB -0.639 18.345 19.000 -0.027 0.000 0.805 110 A HN 0.706 nan 8.150 nan 0.000 0.461 111 K N -0.698 119.659 120.400 -0.071 0.000 2.167 111 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 111 K C 0.331 176.915 176.600 -0.027 0.000 1.052 111 K CA 1.082 57.326 56.287 -0.072 0.000 0.956 111 K CB -0.081 32.358 32.500 -0.102 0.000 0.735 111 K HN 0.271 nan 8.250 nan 0.000 0.451 112 D N 1.243 121.628 120.400 -0.024 0.000 2.319 112 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 112 D C -0.026 176.273 176.300 -0.002 0.000 1.094 112 D CA 0.401 54.394 54.000 -0.011 0.000 0.856 112 D CB -0.043 40.748 40.800 -0.014 0.000 0.915 112 D HN 0.100 nan 8.370 nan 0.000 0.517 113 D N -0.744 119.658 120.400 0.002 0.000 2.398 113 D HA 0.194 4.834 4.640 -0.000 0.000 0.264 113 D C 1.422 177.731 176.300 0.014 0.000 1.263 113 D CA 0.096 54.101 54.000 0.009 0.000 1.037 113 D CB 0.816 41.624 40.800 0.015 0.000 1.101 113 D HN 0.070 nan 8.370 nan 0.000 0.551 114 S N -2.729 112.980 115.700 0.016 0.000 2.290 114 S HA 0.252 4.722 4.470 -0.000 0.000 0.266 114 S C -0.163 174.448 174.600 0.017 0.000 0.995 114 S CA -0.079 58.131 58.200 0.017 0.000 1.482 114 S CB -0.003 63.204 63.200 0.012 0.000 1.176 114 S HN 0.490 nan 8.310 nan 0.000 0.599 115 A N 2.724 125.554 122.820 0.017 0.000 2.293 115 A HA 0.792 5.112 4.320 -0.000 0.000 0.312 115 A C -2.991 174.606 177.584 0.021 0.000 1.309 115 A CA -1.564 50.483 52.037 0.016 0.000 0.839 115 A CB 0.219 19.226 19.000 0.012 0.000 1.155 115 A HN 0.251 nan 8.150 nan 0.000 0.501 116 P HA 0.044 nan 4.420 nan 0.000 0.262 116 P C -0.172 177.142 177.300 0.024 0.000 1.182 116 P CA 0.460 63.577 63.100 0.028 0.000 0.761 116 P CB 0.375 32.091 31.700 0.027 0.000 0.795 117 R N 2.567 123.084 120.500 0.028 0.000 2.543 117 R HA 0.019 4.359 4.340 -0.000 0.000 0.277 117 R C 1.490 177.802 176.300 0.019 0.000 1.074 117 R CA -0.198 55.916 56.100 0.023 0.000 1.076 117 R CB 0.352 30.669 30.300 0.029 0.000 0.993 117 R HN 0.572 nan 8.270 nan 0.000 0.459 118 E N 2.600 122.808 120.200 0.014 0.000 2.147 118 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 118 E C 0.082 176.686 176.600 0.008 0.000 1.005 118 E CA 1.350 57.755 56.400 0.009 0.000 0.810 118 E CB 0.170 29.874 29.700 0.007 0.000 0.736 118 E HN 0.310 nan 8.360 nan 0.000 0.460 119 K N 1.583 121.989 120.400 0.010 0.000 2.484 119 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 119 K C -0.484 176.116 176.600 0.001 0.000 1.013 119 K CA 0.132 56.423 56.287 0.006 0.000 1.029 119 K CB 0.510 33.017 32.500 0.011 0.000 0.902 119 K HN 0.085 nan 8.250 nan 0.000 0.481 120 S N 3.137 118.833 115.700 -0.008 0.000 2.585 120 S HA 0.023 4.493 4.470 -0.000 0.000 0.273 120 S C 0.802 175.387 174.600 -0.025 0.000 1.339 120 S CA -0.466 57.726 58.200 -0.014 0.000 1.028 120 S CB 1.490 64.680 63.200 -0.017 0.000 0.906 120 S HN 0.756 nan 8.310 nan 0.000 0.528 121 Q N 0.443 120.226 119.800 -0.028 0.000 2.369 121 Q HA -0.032 4.308 4.340 -0.000 0.000 0.206 121 Q C 1.962 177.919 176.000 -0.072 0.000 0.963 121 Q CA 0.780 56.555 55.803 -0.046 0.000 0.894 121 Q CB -0.101 28.617 28.738 -0.034 0.000 0.965 121 Q HN 0.822 nan 8.270 nan 0.000 0.475 122 K N 0.622 120.988 120.400 -0.058 0.000 2.076 122 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 122 K C 2.019 178.569 176.600 -0.083 0.000 1.051 122 K CA 0.890 57.136 56.287 -0.067 0.000 0.949 122 K CB -0.027 32.446 32.500 -0.045 0.000 0.726 122 K HN 0.118 nan 8.250 nan 0.000 0.443 123 A N 1.492 124.273 122.820 -0.065 0.000 1.902 123 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 123 A C 2.059 179.586 177.584 -0.095 0.000 1.181 123 A CA 1.408 53.406 52.037 -0.064 0.000 0.623 123 A CB -0.580 18.396 19.000 -0.039 0.000 0.818 123 A HN 0.340 nan 8.150 nan 0.000 0.443 124 I N -0.677 119.829 120.570 -0.108 0.000 2.179 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 124 I C 2.647 178.581 176.117 -0.305 0.000 1.088 124 I CA 1.210 62.412 61.300 -0.162 0.000 1.357 124 I CB -0.336 37.586 38.000 -0.129 0.000 1.051 124 I HN 0.320 nan 8.210 nan 0.000 0.409 125 Q N 0.363 119.992 119.800 -0.285 0.000 2.170 125 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 125 Q C 1.698 177.502 176.000 -0.326 0.000 0.976 125 Q CA 1.301 56.877 55.803 -0.379 0.000 0.858 125 Q CB -0.373 28.209 28.738 -0.261 0.000 0.907 125 Q HN 0.535 nan 8.270 nan 0.000 0.433 126 D N 0.606 120.878 120.400 -0.212 0.000 2.149 126 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 126 D C 1.721 177.919 176.300 -0.170 0.000 0.972 126 D CA 0.732 54.640 54.000 -0.154 0.000 0.835 126 D CB 0.128 40.870 40.800 -0.096 0.000 0.966 126 D HN 0.400 nan 8.370 nan 0.000 0.476 127 E N 0.535 120.617 120.200 -0.197 0.000 2.051 127 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 127 E C 2.400 178.823 176.600 -0.295 0.000 0.991 127 E CA 0.458 56.760 56.400 -0.163 0.000 0.799 127 E CB -0.041 29.606 29.700 -0.088 0.000 0.748 127 E HN 0.280 nan 8.360 nan 0.000 0.449 128 I N 1.072 121.257 120.570 -0.642 0.000 2.264 128 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 128 I C 2.782 178.637 176.117 -0.436 0.000 1.111 128 I CA 1.031 61.769 61.300 -0.937 0.000 1.382 128 I CB -0.307 36.933 38.000 -1.267 0.000 1.060 128 I HN 0.087 nan 8.210 nan 0.000 0.418 129 R N 0.884 121.201 120.500 -0.306 0.000 2.073 129 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 129 R C 2.428 178.710 176.300 -0.029 0.000 1.134 129 R CA 2.063 58.098 56.100 -0.109 0.000 0.952 129 R CB -0.132 30.117 30.300 -0.084 0.000 0.850 129 R HN 0.251 nan 8.270 nan 0.000 0.433 130 S N 0.367 116.039 115.700 -0.047 0.000 2.359 130 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 130 S C 2.045 176.674 174.600 0.047 0.000 1.035 130 S CA 1.527 59.728 58.200 0.002 0.000 1.018 130 S CB -0.385 62.810 63.200 -0.007 0.000 0.876 130 S HN 0.181 nan 8.310 nan 0.000 0.448 131 V N 2.385 122.334 119.914 0.059 0.000 2.324 131 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 131 V C 2.096 178.320 176.094 0.217 0.000 1.060 131 V CA 1.720 64.108 62.300 0.147 0.000 1.042 131 V CB -0.808 31.148 31.823 0.223 0.000 0.650 131 V HN 0.465 nan 8.190 nan 0.000 0.450 132 I N 0.204 120.911 120.570 0.229 0.000 2.252 132 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 132 I C 2.726 178.955 176.117 0.186 0.000 1.102 132 I CA 1.260 62.725 61.300 0.275 0.000 1.385 132 I CB -0.750 37.414 38.000 0.274 0.000 1.064 132 I HN 0.298 nan 8.210 nan 0.000 0.414 133 A N 0.735 123.631 122.820 0.127 0.000 1.869 133 A HA -0.304 4.015 4.320 -0.000 0.000 0.218 133 A C 2.302 179.946 177.584 0.101 0.000 1.203 133 A CA 1.890 53.983 52.037 0.094 0.000 0.638 133 A CB -0.763 18.274 19.000 0.060 0.000 0.831 133 A HN 0.429 nan 8.150 nan 0.000 0.450 134 Q N -0.501 119.357 119.800 0.096 0.000 2.096 134 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 134 Q C 2.201 178.279 176.000 0.130 0.000 0.982 134 Q CA 1.606 57.458 55.803 0.081 0.000 0.850 134 Q CB -0.559 28.206 28.738 0.046 0.000 0.901 134 Q HN 0.804 nan 8.270 nan 0.000 0.422 135 I N 0.487 121.182 120.570 0.208 0.000 2.236 135 I HA -0.313 3.857 4.170 -0.000 0.000 0.249 135 I C 1.838 178.128 176.117 0.288 0.000 1.102 135 I CA 1.598 63.102 61.300 0.339 0.000 1.365 135 I CB -0.303 37.917 38.000 0.367 0.000 1.051 135 I HN 0.175 nan 8.210 nan 0.000 0.420 136 T N -0.279 114.388 114.554 0.189 0.000 3.037 136 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 136 T C 1.796 176.570 174.700 0.124 0.000 1.073 136 T CA 0.678 62.867 62.100 0.148 0.000 1.091 136 T CB 0.170 69.105 68.868 0.111 0.000 0.935 136 T HN 0.393 nan 8.240 nan 0.000 0.488 137 A N 1.380 124.265 122.820 0.109 0.000 2.209 137 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 137 A C 1.378 179.012 177.584 0.083 0.000 1.158 137 A CA 0.642 52.728 52.037 0.082 0.000 0.742 137 A CB -0.448 18.591 19.000 0.064 0.000 0.790 137 A HN 0.342 nan 8.150 nan 0.000 0.472 138 T N 0.346 114.962 114.554 0.103 0.000 3.383 138 T HA 0.397 4.747 4.350 -0.000 0.000 0.324 138 T C 0.526 175.313 174.700 0.145 0.000 1.822 138 T CA -0.036 62.114 62.100 0.083 0.000 1.424 138 T CB 0.464 69.327 68.868 -0.008 0.000 1.093 138 T HN 0.060 nan 8.240 nan 0.000 0.748 139 V N -0.016 119.976 119.914 0.131 0.000 3.539 139 V HA 0.123 4.243 4.120 -0.000 0.000 0.262 139 V C 1.402 177.554 176.094 0.096 0.000 1.381 139 V CA 0.091 62.463 62.300 0.120 0.000 1.060 139 V CB 0.616 32.496 31.823 0.096 0.000 0.842 139 V HN 0.503 nan 8.190 nan 0.000 0.445 140 T N 0.849 115.463 114.554 0.101 0.000 3.213 140 T HA 0.414 4.764 4.350 -0.000 0.000 0.240 140 T C 0.033 174.796 174.700 0.105 0.000 1.033 140 T CA 0.071 62.215 62.100 0.073 0.000 1.087 140 T CB -0.082 68.817 68.868 0.052 0.000 1.119 140 T HN 0.459 nan 8.240 nan 0.000 0.571 141 F N -0.122 119.785 119.950 -0.072 0.000 1.992 141 F HA 0.385 4.912 4.527 -0.000 0.000 0.291 141 F C -0.809 174.820 175.800 -0.284 0.000 0.983 141 F CA -0.477 57.448 58.000 -0.125 0.000 1.181 141 F CB 0.408 39.351 39.000 -0.094 0.000 1.419 141 F HN -0.069 nan 8.300 nan 0.000 0.616 142 L N 4.607 125.998 121.223 0.280 0.000 2.530 142 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 142 L C -2.039 174.785 176.870 -0.078 0.000 1.141 142 L CA -1.447 53.409 54.840 0.027 0.000 0.905 142 L CB -0.324 41.811 42.059 0.128 0.000 1.202 142 L HN 0.022 nan 8.230 nan 0.000 0.473 143 P HA -0.034 nan 4.420 nan 0.000 0.270 143 P C -0.516 176.786 177.300 0.003 0.000 1.216 143 P CA 0.127 63.173 63.100 -0.090 0.000 0.788 143 P CB 0.502 32.173 31.700 -0.050 0.000 0.883 144 L N 1.393 122.621 121.223 0.008 0.000 2.307 144 L HA 0.296 4.636 4.340 -0.000 0.000 0.282 144 L C 0.403 177.295 176.870 0.038 0.000 1.051 144 L CA -0.653 54.201 54.840 0.023 0.000 0.804 144 L CB 0.368 42.431 42.059 0.006 0.000 1.197 144 L HN 0.194 nan 8.230 nan 0.000 0.431 145 L N 3.952 125.201 121.223 0.045 0.000 2.415 145 L HA 0.074 4.413 4.340 -0.000 0.000 0.269 145 L C 1.163 178.051 176.870 0.031 0.000 1.244 145 L CA -0.020 54.850 54.840 0.050 0.000 1.113 145 L CB -0.309 41.786 42.059 0.059 0.000 1.352 145 L HN 0.694 nan 8.230 nan 0.000 0.433 146 E N 1.683 121.900 120.200 0.029 0.000 2.301 146 E HA 0.140 4.489 4.350 -0.000 0.000 0.195 146 E C -0.041 176.570 176.600 0.019 0.000 1.171 146 E CA -0.063 56.349 56.400 0.019 0.000 1.142 146 E CB 0.410 30.120 29.700 0.017 0.000 1.218 146 E HN 0.319 nan 8.360 nan 0.000 0.448 147 V N -0.268 119.660 119.914 0.022 0.000 3.147 147 V HA 0.197 4.317 4.120 -0.000 0.000 0.299 147 V C -1.042 175.062 176.094 0.016 0.000 1.302 147 V CA -0.864 61.447 62.300 0.019 0.000 1.015 147 V CB 2.410 34.249 31.823 0.026 0.000 1.086 147 V HN 0.175 nan 8.190 nan 0.000 0.437 148 S N 3.957 119.661 115.700 0.006 0.000 2.457 148 S HA 0.315 4.785 4.470 -0.000 0.000 0.294 148 S C -0.154 174.448 174.600 0.004 0.000 1.201 148 S CA -0.220 57.977 58.200 -0.005 0.000 1.112 148 S CB -1.140 62.050 63.200 -0.017 0.000 1.018 148 S HN 0.827 nan 8.310 nan 0.000 0.511 149 C N 3.585 122.892 119.300 0.012 0.000 2.486 149 C HA 0.876 5.336 4.460 -0.000 0.000 0.348 149 C C 0.827 175.836 174.990 0.032 0.000 1.203 149 C CA -0.764 58.277 59.018 0.037 0.000 1.911 149 C CB 1.427 29.213 27.740 0.075 0.000 2.340 149 C HN 0.824 nan 8.230 nan 0.000 0.511 150 S N -0.481 115.260 115.700 0.068 0.000 2.874 150 S HA 0.960 5.430 4.470 -0.000 0.000 0.318 150 S C -1.303 173.444 174.600 0.245 0.000 1.109 150 S CA -0.446 57.813 58.200 0.099 0.000 0.878 150 S CB 1.378 64.575 63.200 -0.004 0.000 1.307 150 S HN 0.955 nan 8.310 nan 0.000 0.592 151 F N 0.396 120.376 119.950 0.051 0.000 2.686 151 F HA 0.830 5.357 4.527 -0.000 0.000 0.311 151 F C -1.579 174.264 175.800 0.072 0.000 1.128 151 F CA -0.763 57.293 58.000 0.093 0.000 0.946 151 F CB 1.390 40.473 39.000 0.138 0.000 1.336 151 F HN 0.547 nan 8.300 nan 0.000 0.457 152 D N 1.445 121.787 120.400 -0.097 0.000 2.596 152 D HA 0.518 5.158 4.640 -0.000 0.000 0.234 152 D C -1.782 174.616 176.300 0.163 0.000 1.181 152 D CA -0.391 53.494 54.000 -0.192 0.000 0.856 152 D CB 2.602 43.342 40.800 -0.100 0.000 1.498 152 D HN 0.783 nan 8.370 nan 0.000 0.446 153 L N 2.459 123.804 121.223 0.203 0.000 2.276 153 L HA 0.457 4.797 4.340 -0.000 0.000 0.286 153 L C -0.481 176.532 176.870 0.237 0.000 1.024 153 L CA -0.714 54.295 54.840 0.281 0.000 0.826 153 L CB 1.025 43.245 42.059 0.269 0.000 1.211 153 L HN 0.239 nan 8.230 nan 0.000 0.422 154 L N 5.321 126.702 121.223 0.263 0.000 2.282 154 L HA 0.543 4.882 4.340 -0.000 0.000 0.288 154 L C -0.321 176.746 176.870 0.327 0.000 1.033 154 L CA -0.373 54.621 54.840 0.258 0.000 0.807 154 L CB 1.678 43.880 42.059 0.238 0.000 1.209 154 L HN 0.517 nan 8.230 nan 0.000 0.423 155 I N 3.284 124.048 120.570 0.323 0.000 2.382 155 I HA 0.251 4.420 4.170 -0.000 0.000 0.285 155 I C -0.757 175.508 176.117 0.247 0.000 1.007 155 I CA -0.663 60.834 61.300 0.329 0.000 1.142 155 I CB 1.020 39.258 38.000 0.396 0.000 1.289 155 I HN 0.399 nan 8.210 nan 0.000 0.453 156 Y N 4.908 125.248 120.300 0.067 0.000 2.377 156 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 156 Y C 1.136 176.996 175.900 -0.066 0.000 1.108 156 Y CA -0.371 57.736 58.100 0.012 0.000 1.308 156 Y CB 0.882 39.368 38.460 0.042 0.000 1.216 156 Y HN 0.560 nan 8.280 nan 0.000 0.518 157 T N -1.087 113.451 114.554 -0.026 0.000 2.831 157 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 157 T C -0.747 173.874 174.700 -0.132 0.000 1.070 157 T CA -1.286 60.708 62.100 -0.177 0.000 1.010 157 T CB 1.574 70.145 68.868 -0.495 0.000 1.264 157 T HN 0.261 nan 8.240 nan 0.000 0.532 158 D N 0.841 121.139 120.400 -0.170 0.000 2.357 158 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 158 D C 0.910 177.132 176.300 -0.130 0.000 1.153 158 D CA -0.573 53.357 54.000 -0.116 0.000 0.918 158 D CB 0.991 41.725 40.800 -0.111 0.000 1.181 158 D HN 0.417 nan 8.370 nan 0.000 0.435 159 K N 0.790 121.138 120.400 -0.086 0.000 2.288 159 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 159 K C 0.877 177.429 176.600 -0.080 0.000 1.048 159 K CA 0.708 56.948 56.287 -0.079 0.000 0.956 159 K CB 0.088 32.558 32.500 -0.050 0.000 0.746 159 K HN 0.529 nan 8.250 nan 0.000 0.461 160 D N -0.044 120.309 120.400 -0.078 0.000 2.340 160 D HA -0.087 4.552 4.640 -0.000 0.000 0.220 160 D C 0.736 176.986 176.300 -0.084 0.000 1.039 160 D CA -0.287 53.673 54.000 -0.066 0.000 0.866 160 D CB -0.290 40.481 40.800 -0.050 0.000 0.913 160 D HN -0.040 nan 8.370 nan 0.000 0.523 161 L N 1.750 122.892 121.223 -0.135 0.000 2.453 161 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 161 L C -0.199 176.588 176.870 -0.137 0.000 1.182 161 L CA -0.222 54.508 54.840 -0.182 0.000 0.858 161 L CB 1.250 43.091 42.059 -0.362 0.000 1.120 161 L HN -0.206 nan 8.230 nan 0.000 0.474 162 V N 6.199 126.069 119.914 -0.074 0.000 2.521 162 V HA 0.077 4.197 4.120 -0.000 0.000 0.286 162 V C 0.145 176.244 176.094 0.008 0.000 1.034 162 V CA -0.581 61.710 62.300 -0.015 0.000 1.045 162 V CB 1.031 32.869 31.823 0.025 0.000 0.974 162 V HN 0.510 nan 8.190 nan 0.000 0.480 163 V N 9.107 129.033 119.914 0.021 0.000 2.415 163 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 163 V C -1.157 175.007 176.094 0.118 0.000 1.042 163 V CA -1.121 61.223 62.300 0.074 0.000 1.000 163 V CB 0.412 32.291 31.823 0.094 0.000 1.015 163 V HN 0.829 nan 8.190 nan 0.000 0.478 164 P HA 0.085 nan 4.420 nan 0.000 0.271 164 P C -0.190 177.254 177.300 0.239 0.000 1.233 164 P CA -0.392 62.754 63.100 0.075 0.000 0.789 164 P CB 0.757 32.346 31.700 -0.184 0.000 0.951 165 E N 1.217 121.539 120.200 0.202 0.000 2.452 165 E HA -0.074 4.276 4.350 -0.000 0.000 0.261 165 E C 0.351 177.136 176.600 0.308 0.000 0.987 165 E CA 0.570 57.092 56.400 0.203 0.000 0.926 165 E CB -0.072 29.703 29.700 0.126 0.000 0.934 165 E HN 0.433 nan 8.360 nan 0.000 0.452 166 K N 1.113 121.633 120.400 0.199 0.000 3.583 166 K HA -0.206 4.114 4.320 -0.000 0.000 0.287 166 K C -0.715 175.918 176.600 0.056 0.000 1.269 166 K CA 1.095 57.441 56.287 0.099 0.000 0.998 166 K CB -1.542 30.985 32.500 0.044 0.000 1.284 166 K HN 0.489 nan 8.250 nan 0.000 0.472 167 W N 1.811 123.145 121.300 0.057 0.000 2.497 167 W HA 0.465 5.125 4.660 -0.000 0.000 0.359 167 W C 0.316 176.870 176.519 0.058 0.000 1.131 167 W CA -0.237 57.155 57.345 0.078 0.000 1.280 167 W CB 0.906 30.449 29.460 0.138 0.000 1.319 167 W HN 0.145 nan 8.180 nan 0.000 0.626 168 E N -0.908 119.475 120.200 0.306 0.000 2.401 168 E HA 0.290 4.640 4.350 -0.000 0.000 0.280 168 E C -1.371 175.313 176.600 0.140 0.000 1.039 168 E CA -1.029 55.471 56.400 0.167 0.000 0.814 168 E CB 1.267 31.015 29.700 0.080 0.000 1.275 168 E HN 0.428 nan 8.360 nan 0.000 0.448 169 E N 0.639 120.883 120.200 0.074 0.000 2.392 169 E HA 0.347 4.697 4.350 -0.000 0.000 0.259 169 E C -0.355 176.245 176.600 0.000 0.000 1.108 169 E CA 0.313 56.729 56.400 0.027 0.000 0.916 169 E CB 1.135 30.830 29.700 -0.009 0.000 0.989 169 E HN 0.578 nan 8.360 nan 0.000 0.432 170 S N 0.116 115.794 115.700 -0.036 0.000 2.819 170 S HA 0.713 5.182 4.470 -0.000 0.000 0.299 170 S C -0.024 174.508 174.600 -0.113 0.000 1.192 170 S CA -0.708 57.457 58.200 -0.058 0.000 0.847 170 S CB 1.312 64.490 63.200 -0.038 0.000 1.224 170 S HN 0.525 nan 8.310 nan 0.000 0.537 171 G N 0.023 108.749 108.800 -0.124 0.000 2.531 171 G HA2 0.592 4.552 3.960 -0.000 0.000 0.313 171 G HA3 0.592 4.552 3.960 -0.000 0.000 0.313 171 G C -1.667 173.088 174.900 -0.241 0.000 1.238 171 G CA -1.577 43.410 45.100 -0.187 0.000 0.994 171 G HN 0.598 nan 8.290 nan 0.000 0.493 172 P HA -0.008 nan 4.420 nan 0.000 0.231 172 P C -0.058 177.125 177.300 -0.195 0.000 1.168 172 P CA 0.346 63.239 63.100 -0.345 0.000 0.779 172 P CB 0.416 31.697 31.700 -0.698 0.000 0.844 173 Q N -0.906 118.761 119.800 -0.221 0.000 2.460 173 Q HA -0.145 4.195 4.340 -0.000 0.000 0.311 173 Q C -0.302 175.767 176.000 0.114 0.000 1.396 173 Q CA 0.549 56.335 55.803 -0.028 0.000 0.838 173 Q CB -2.601 26.172 28.738 0.058 0.000 1.140 173 Q HN 0.440 nan 8.270 nan 0.000 0.415 174 F N -0.132 119.870 119.950 0.087 0.000 2.535 174 F HA 0.128 4.654 4.527 -0.000 0.000 0.332 174 F C 1.665 177.508 175.800 0.073 0.000 1.208 174 F CA -0.333 57.715 58.000 0.080 0.000 1.330 174 F CB 0.537 39.573 39.000 0.060 0.000 1.167 174 F HN 0.101 nan 8.300 nan 0.000 0.597 175 I N 1.469 122.208 120.570 0.283 0.000 2.362 175 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 175 I C 0.933 177.111 176.117 0.100 0.000 0.994 175 I CA -0.255 61.141 61.300 0.159 0.000 1.158 175 I CB 1.784 39.855 38.000 0.120 0.000 1.315 175 I HN 0.704 nan 8.210 nan 0.000 0.451 176 T N 4.422 119.030 114.554 0.089 0.000 2.555 176 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 176 T C 0.863 175.560 174.700 -0.006 0.000 1.083 176 T CA 1.697 63.825 62.100 0.047 0.000 1.179 176 T CB -0.055 68.844 68.868 0.050 0.000 0.863 176 T HN 0.536 nan 8.240 nan 0.000 0.412 177 N N 1.849 120.547 118.700 -0.003 0.000 2.626 177 N HA 0.373 5.113 4.740 -0.000 0.000 0.242 177 N C -1.042 174.440 175.510 -0.047 0.000 1.005 177 N CA -0.215 52.817 53.050 -0.029 0.000 0.905 177 N CB 1.618 40.096 38.487 -0.015 0.000 1.128 177 N HN 0.515 nan 8.380 nan 0.000 0.512 178 S N 0.576 116.225 115.700 -0.085 0.000 2.704 178 S HA 0.568 5.038 4.470 -0.000 0.000 0.296 178 S C -0.599 173.874 174.600 -0.211 0.000 1.138 178 S CA -0.836 57.276 58.200 -0.147 0.000 0.875 178 S CB 2.296 65.428 63.200 -0.112 0.000 1.151 178 S HN 0.283 nan 8.310 nan 0.000 0.500 179 E N 0.521 120.496 120.200 -0.376 0.000 2.165 179 E HA 0.403 4.753 4.350 -0.000 0.000 0.266 179 E C -1.457 174.962 176.600 -0.301 0.000 0.889 179 E CA -0.594 55.596 56.400 -0.350 0.000 0.756 179 E CB 1.513 30.935 29.700 -0.464 0.000 1.131 179 E HN 0.508 nan 8.360 nan 0.000 0.411 180 E N 1.667 121.763 120.200 -0.174 0.000 2.115 180 E HA 0.243 4.593 4.350 -0.000 0.000 0.282 180 E C -1.016 175.507 176.600 -0.127 0.000 0.987 180 E CA -0.369 55.942 56.400 -0.148 0.000 0.797 180 E CB 1.427 31.059 29.700 -0.113 0.000 1.086 180 E HN 0.105 nan 8.360 nan 0.000 0.397 181 V N 4.765 124.579 119.914 -0.168 0.000 2.349 181 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 181 V C 0.199 176.159 176.094 -0.223 0.000 1.014 181 V CA -0.819 61.374 62.300 -0.179 0.000 0.826 181 V CB 0.976 32.630 31.823 -0.281 0.000 1.009 181 V HN 0.560 nan 8.190 nan 0.000 0.431 182 R N 3.713 124.119 120.500 -0.157 0.000 2.543 182 R HA 0.426 4.766 4.340 -0.000 0.000 0.277 182 R C 0.239 176.449 176.300 -0.149 0.000 1.074 182 R CA -0.136 55.873 56.100 -0.151 0.000 1.076 182 R CB 0.996 31.234 30.300 -0.104 0.000 0.993 182 R HN 0.622 nan 8.270 nan 0.000 0.459 183 L N 1.088 122.221 121.223 -0.150 0.000 2.924 183 L HA 0.356 4.695 4.340 -0.000 0.000 0.172 183 L C 0.915 177.744 176.870 -0.067 0.000 1.292 183 L CA -0.069 54.702 54.840 -0.115 0.000 0.870 183 L CB -0.032 41.953 42.059 -0.123 0.000 1.305 183 L HN 0.478 nan 8.230 nan 0.000 0.535 184 R N -0.600 119.865 120.500 -0.058 0.000 3.380 184 R HA 0.571 4.910 4.340 -0.000 0.000 0.260 184 R C -1.153 175.124 176.300 -0.038 0.000 1.074 184 R CA 0.163 56.245 56.100 -0.031 0.000 0.924 184 R CB 1.286 31.587 30.300 0.001 0.000 1.514 184 R HN 0.379 nan 8.270 nan 0.000 0.417 185 S N -0.964 114.729 115.700 -0.011 0.000 2.671 185 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 185 S C -1.377 173.256 174.600 0.054 0.000 1.166 185 S CA -0.775 57.395 58.200 -0.051 0.000 0.868 185 S CB 1.512 64.647 63.200 -0.108 0.000 1.190 185 S HN 0.652 nan 8.310 nan 0.000 0.494 186 F N -1.742 118.150 119.950 -0.098 0.000 3.052 186 F HA 0.910 5.436 4.527 -0.000 0.000 0.323 186 F C -0.844 174.909 175.800 -0.078 0.000 1.178 186 F CA -0.023 57.908 58.000 -0.115 0.000 0.892 186 F CB 1.056 39.936 39.000 -0.200 0.000 1.416 186 F HN 1.166 nan 8.300 nan 0.000 0.488 187 T N -1.215 113.576 114.554 0.396 0.000 2.775 187 T HA 0.501 4.851 4.350 -0.000 0.000 0.320 187 T C -0.320 174.522 174.700 0.237 0.000 1.597 187 T CA 0.205 62.447 62.100 0.237 0.000 1.022 187 T CB 1.016 69.931 68.868 0.079 0.000 1.485 187 T HN 1.476 nan 8.240 nan 0.000 0.494 188 T N -0.416 114.253 114.554 0.192 0.000 3.587 188 T HA 0.381 4.731 4.350 -0.000 0.000 0.221 188 T C 1.146 175.904 174.700 0.098 0.000 0.921 188 T CA 1.303 63.483 62.100 0.132 0.000 1.426 188 T CB -0.267 68.694 68.868 0.155 0.000 1.340 188 T HN 0.698 nan 8.240 nan 0.000 0.423 189 T N -0.128 114.495 114.554 0.115 0.000 3.312 189 T HA 0.393 4.743 4.350 -0.000 0.000 0.266 189 T C 1.344 176.084 174.700 0.067 0.000 0.849 189 T CA -0.150 61.995 62.100 0.075 0.000 0.897 189 T CB 0.055 68.962 68.868 0.066 0.000 1.251 189 T HN 0.339 nan 8.240 nan 0.000 0.564 190 I N 0.281 120.926 120.570 0.124 0.000 4.181 190 I HA 0.306 4.476 4.170 -0.000 0.000 0.331 190 I C -0.396 175.628 176.117 -0.155 0.000 1.312 190 I CA 0.080 61.401 61.300 0.035 0.000 1.146 190 I CB 0.359 38.434 38.000 0.126 0.000 1.074 190 I HN 0.164 nan 8.210 nan 0.000 0.402 191 H N 1.160 120.268 119.070 0.062 0.000 2.877 191 H HA 0.392 4.948 4.556 -0.000 0.000 0.347 191 H C -0.820 174.523 175.328 0.025 0.000 1.042 191 H CA -0.862 55.225 56.048 0.065 0.000 1.276 191 H CB 1.588 31.424 29.762 0.123 0.000 1.681 191 H HN -0.137 nan 8.280 nan 0.000 0.521 192 K N 3.730 124.166 120.400 0.060 0.000 2.464 192 K HA 0.426 4.746 4.320 -0.000 0.000 0.252 192 K C -1.249 175.272 176.600 -0.132 0.000 1.000 192 K CA -0.566 55.690 56.287 -0.052 0.000 0.951 192 K CB 0.767 33.244 32.500 -0.038 0.000 1.183 192 K HN 0.373 nan 8.250 nan 0.000 0.445 193 V N 4.305 123.986 119.914 -0.389 0.000 2.432 193 V HA 0.253 4.372 4.120 -0.000 0.000 0.275 193 V C -0.175 175.700 176.094 -0.364 0.000 1.043 193 V CA -0.586 61.492 62.300 -0.370 0.000 0.925 193 V CB 1.077 32.533 31.823 -0.611 0.000 0.985 193 V HN 0.775 nan 8.190 nan 0.000 0.466 194 N N 3.034 121.652 118.700 -0.136 0.000 2.504 194 N HA 0.382 5.121 4.740 -0.000 0.000 0.280 194 N C -0.763 174.670 175.510 -0.129 0.000 1.052 194 N CA -0.343 52.628 53.050 -0.131 0.000 0.887 194 N CB 1.836 40.270 38.487 -0.088 0.000 1.323 194 N HN 0.569 nan 8.380 nan 0.000 0.509 195 S N 1.971 117.562 115.700 -0.181 0.000 2.707 195 S HA 0.711 5.181 4.470 -0.000 0.000 0.276 195 S C -0.084 174.359 174.600 -0.261 0.000 1.179 195 S CA -0.477 57.548 58.200 -0.290 0.000 0.992 195 S CB 0.924 63.995 63.200 -0.215 0.000 1.030 195 S HN 0.613 nan 8.310 nan 0.000 0.554 196 M N -0.303 119.093 119.600 -0.341 0.000 2.694 196 M HA 0.651 5.131 4.480 -0.000 0.000 0.276 196 M C -2.045 173.970 176.300 -0.475 0.000 1.167 196 M CA -0.933 54.166 55.300 -0.336 0.000 0.849 196 M CB 1.619 34.081 32.600 -0.230 0.000 1.705 196 M HN 0.374 nan 8.290 nan 0.000 0.504 197 V N 1.595 121.166 119.914 -0.571 0.000 2.531 197 V HA 0.970 5.090 4.120 -0.000 0.000 0.301 197 V C -1.020 174.842 176.094 -0.387 0.000 1.034 197 V CA -0.057 61.774 62.300 -0.782 0.000 0.865 197 V CB 1.673 32.687 31.823 -1.347 0.000 0.995 197 V HN 1.173 nan 8.190 nan 0.000 0.424 198 A N 6.616 129.289 122.820 -0.244 0.000 2.317 198 A HA 0.926 5.246 4.320 -0.000 0.000 0.327 198 A C -1.177 176.419 177.584 0.020 0.000 1.178 198 A CA -0.478 51.483 52.037 -0.126 0.000 0.817 198 A CB 1.016 19.968 19.000 -0.081 0.000 1.189 198 A HN 1.518 nan 8.150 nan 0.000 0.489 199 Y N 0.182 120.502 120.300 0.033 0.000 2.524 199 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 199 Y C -0.105 175.851 175.900 0.093 0.000 1.005 199 Y CA -1.421 56.736 58.100 0.095 0.000 1.025 199 Y CB 1.116 39.661 38.460 0.142 0.000 1.275 199 Y HN 0.724 nan 8.280 nan 0.000 0.460 200 K N 2.784 123.317 120.400 0.220 0.000 2.561 200 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 200 K C -0.596 176.095 176.600 0.151 0.000 0.975 200 K CA 0.057 56.425 56.287 0.135 0.000 1.024 200 K CB 0.285 32.877 32.500 0.152 0.000 0.883 200 K HN 0.839 nan 8.250 nan 0.000 0.496 201 I N 6.651 127.249 120.570 0.046 0.000 2.471 201 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 201 I C -1.814 174.358 176.117 0.091 0.000 1.079 201 I CA -2.161 59.170 61.300 0.052 0.000 1.398 201 I CB 0.903 38.897 38.000 -0.009 0.000 1.403 201 I HN 0.527 nan 8.210 nan 0.000 0.530 202 P HA -0.012 nan 4.420 nan 0.000 0.262 202 P C -0.102 177.226 177.300 0.047 0.000 1.199 202 P CA 0.090 63.238 63.100 0.079 0.000 0.763 202 P CB 0.562 32.301 31.700 0.066 0.000 0.790 203 V N 0.000 119.938 119.914 0.040 0.000 2.409 203 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 203 V CA 0.000 62.316 62.300 0.027 0.000 1.235 203 V CB 0.000 31.840 31.823 0.028 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556